更新过滤结果
This commit is contained in:
@@ -1,12 +1,12 @@
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num_bonds,num_atoms,_original_file,_batch_id,mol_weight,smiles,_source_file,inchi,num_rings,_ring_size
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13,13,,,184.14632988,O=C1CCCCCCCCCCO1,,InChI=1S/C11H20O2/c12-11-9-7-5-3-1-2-4-6-8-10-13-11/h1-10H2,1,
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35,34,,,469.3039527159999,[H][C@]1([C@@H](C)O)OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)C=C[C@H]1C,,"InChI=1S/C25H43NO7/c1-13-9-10-20(28)14(2)11-15(3)22(17(5)24(30)32-23(13)18(6)27)33-25-21(29)19(26(7)8)12-16(4)31-25/h9-10,13-19,21-23,25,27,29H,11-12H2,1-8H3/t13-,14-,15+,16-,17-,18-,19+,21-,22+,23+,25+/m1/s1",2,
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42,40,,,555.3308361600001,C/C(=C\C=C\[C@@H](C)c1ccccn1)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(=O)N2CCN(C)CC2)C=C[C@@H]1C,,"InChI=1S/C31H45N3O6/c1-22(26-11-6-7-16-32-26)9-8-10-23(2)29-24(3)12-13-27(39-30(37)34-19-17-33(5)18-20-34)31(4,38)15-14-25(35)21-28(36)40-29/h6-13,16,22,24-25,27,29,35,38H,14-15,17-21H2,1-5H3/b9-8+,13-12?,23-10+/t22-,24+,25-,27+,29-,31-/m1/s1",3,
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13,13,,,184.14632988,O=C1CCCCCCCCCCO1,,InChI=1S/C11H20O2/c12-11-9-7-5-3-1-2-4-6-8-10-13-11/h1-10H2,1,
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42,40,,,555.3308361600001,CC(=CC=C[C@@H](C)c1ccccn1)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(=O)N2CCN(C)CC2)C=C[C@@H]1C,,"InChI=1S/C31H45N3O6/c1-22(26-11-6-7-16-32-26)9-8-10-23(2)29-24(3)12-13-27(39-30(37)34-19-17-33(5)18-20-34)31(4,38)15-14-25(35)21-28(36)40-29/h6-13,16,22,24-25,27,29,35,38H,14-15,17-21H2,1-5H3/t22-,24+,25-,27+,29-,31-/m1/s1",3,
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42,40,,,555.33083616,C/C(=C\C=C\[C@@H](C)c1ccccn1)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(=O)N2CCN(C)CC2)C=C[C@@H]1C,,"InChI=1S/C31H45N3O6/c1-22(26-11-6-7-16-32-26)9-8-10-23(2)29-24(3)12-13-27(39-30(37)34-19-17-33(5)18-20-34)31(4,38)15-14-25(35)21-28(36)40-29/h6-13,16,22,24-25,27,29,35,38H,14-15,17-21H2,1-5H3/b9-8+,13-12?,23-10+/t22-,24+,25-,27+,29-,31-/m1/s1",3,
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40,39,,,536.3349184959999,[H][C@]1([C@H](C)[C@@H](O)CC)O[C@@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]1C,,"InChI=1S/C30H48O8/c1-8-24(33)21(5)29-25(37-29)16-18(2)10-9-11-19(3)28-20(4)12-13-26(36-22(6)31)30(7,35)15-14-23(32)17-27(34)38-28/h9-13,18,20-21,23-26,28-29,32-33,35H,8,14-17H2,1-7H3/b10-9+,13-12+,19-11+/t18-,20+,21-,23-,24+,25-,26+,28-,29-,30-/m1/s1",2,
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42,40,,,555.3308361599999,C/C(=C\C=C\[C@@H](C)c1ccccn1)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(=O)N2CCN(C)CC2)/C=C/[C@@H]1C,,"InChI=1S/C31H45N3O6/c1-22(26-11-6-7-16-32-26)9-8-10-23(2)29-24(3)12-13-27(39-30(37)34-19-17-33(5)18-20-34)31(4,38)15-14-25(35)21-28(36)40-29/h6-13,16,22,24-25,27,29,35,38H,14-15,17-21H2,1-5H3/b9-8+,13-12+,23-10+/t22-,24+,25-,27+,29-,31-/m1/s1",3,
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42,40,,,555.3308361599999,C/C(=C\C=C\[C@@H](C)c1ccccn1)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(=O)N2CCN(C)CC2)/C=C/[C@@H]1C,,"InChI=1S/C31H45N3O6/c1-22(26-11-6-7-16-32-26)9-8-10-23(2)29-24(3)12-13-27(39-30(37)34-19-17-33(5)18-20-34)31(4,38)15-14-25(35)21-28(36)40-29/h6-13,16,22,24-25,27,29,35,38H,14-15,17-21H2,1-5H3/b9-8+,13-12+,23-10+/t22-,24+,25-,27+,29-,31-/m1/s1",3,
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40,39,,,536.3349184959999,[H][C@]1([C@H](C)[C@@H](O)CC)O[C@@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]1C,,"InChI=1S/C30H48O8/c1-8-24(33)21(5)29-25(37-29)16-18(2)10-9-11-19(3)28-20(4)12-13-26(36-22(6)31)30(7,35)15-14-23(32)17-27(34)38-28/h9-13,18,20-21,23-26,28-29,32-33,35H,8,14-17H2,1-7H3/b10-9+,13-12+,19-11+/t18-,20+,21-,23-,24+,25-,26+,28-,29-,30-/m1/s1",2,
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34,33,,,469.303952716,C[C@@H]1C[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]2[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@@H](C)[C@@H]([C@@H](C)O)OC(=O)[C@@H]2C)O1,,"InChI=1S/C25H43NO7/c1-13-9-10-20(28)14(2)11-15(3)22(17(5)24(30)32-23(13)18(6)27)33-25-21(29)19(26(7)8)12-16(4)31-25/h9-10,13-19,21-23,25,27,29H,11-12H2,1-8H3/b10-9+/t13-,14-,15+,16-,17-,18-,19+,21-,22+,23+,25+/m1/s1",2,
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num_bonds,num_atoms,_original_file,_batch_id,mol_weight,smiles,_source_file,inchi,num_rings,_ring_size,ring_composition,filter_reason,has_bridged_ring
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13,13,,,184.14632988,O=C1CCCCCCCCCCO1,,InChI=1S/C11H20O2/c12-11-9-7-5-3-1-2-4-6-8-10-13-11/h1-10H2,1,,{'C': 11},通过桥环和纯碳筛选,False
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35,34,,,469.3039527159999,[H][C@]1([C@@H](C)O)OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)C=C[C@H]1C,,"InChI=1S/C25H43NO7/c1-13-9-10-20(28)14(2)11-15(3)22(17(5)24(30)32-23(13)18(6)27)33-25-21(29)19(26(7)8)12-16(4)31-25/h9-10,13-19,21-23,25,27,29H,11-12H2,1-8H3/t13-,14-,15+,16-,17-,18-,19+,21-,22+,23+,25+/m1/s1",2,,{'C': 11},通过桥环和纯碳筛选,False
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42,40,,,555.3308361600001,C/C(=C\C=C\[C@@H](C)c1ccccn1)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(=O)N2CCN(C)CC2)C=C[C@@H]1C,,"InChI=1S/C31H45N3O6/c1-22(26-11-6-7-16-32-26)9-8-10-23(2)29-24(3)12-13-27(39-30(37)34-19-17-33(5)18-20-34)31(4,38)15-14-25(35)21-28(36)40-29/h6-13,16,22,24-25,27,29,35,38H,14-15,17-21H2,1-5H3/b9-8+,13-12?,23-10+/t22-,24+,25-,27+,29-,31-/m1/s1",3,,{'C': 11},通过桥环和纯碳筛选,False
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13,13,,,184.14632988,O=C1CCCCCCCCCCO1,,InChI=1S/C11H20O2/c12-11-9-7-5-3-1-2-4-6-8-10-13-11/h1-10H2,1,,{'C': 11},通过桥环和纯碳筛选,False
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42,40,,,555.3308361600001,CC(=CC=C[C@@H](C)c1ccccn1)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(=O)N2CCN(C)CC2)C=C[C@@H]1C,,"InChI=1S/C31H45N3O6/c1-22(26-11-6-7-16-32-26)9-8-10-23(2)29-24(3)12-13-27(39-30(37)34-19-17-33(5)18-20-34)31(4,38)15-14-25(35)21-28(36)40-29/h6-13,16,22,24-25,27,29,35,38H,14-15,17-21H2,1-5H3/t22-,24+,25-,27+,29-,31-/m1/s1",3,,{'C': 11},通过桥环和纯碳筛选,False
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42,40,,,555.33083616,C/C(=C\C=C\[C@@H](C)c1ccccn1)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(=O)N2CCN(C)CC2)C=C[C@@H]1C,,"InChI=1S/C31H45N3O6/c1-22(26-11-6-7-16-32-26)9-8-10-23(2)29-24(3)12-13-27(39-30(37)34-19-17-33(5)18-20-34)31(4,38)15-14-25(35)21-28(36)40-29/h6-13,16,22,24-25,27,29,35,38H,14-15,17-21H2,1-5H3/b9-8+,13-12?,23-10+/t22-,24+,25-,27+,29-,31-/m1/s1",3,,{'C': 11},通过桥环和纯碳筛选,False
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40,39,,,536.3349184959999,[H][C@]1([C@H](C)[C@@H](O)CC)O[C@@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]1C,,"InChI=1S/C30H48O8/c1-8-24(33)21(5)29-25(37-29)16-18(2)10-9-11-19(3)28-20(4)12-13-26(36-22(6)31)30(7,35)15-14-23(32)17-27(34)38-28/h9-13,18,20-21,23-26,28-29,32-33,35H,8,14-17H2,1-7H3/b10-9+,13-12+,19-11+/t18-,20+,21-,23-,24+,25-,26+,28-,29-,30-/m1/s1",2,,{'C': 11},通过桥环和纯碳筛选,False
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42,40,,,555.3308361599999,C/C(=C\C=C\[C@@H](C)c1ccccn1)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(=O)N2CCN(C)CC2)/C=C/[C@@H]1C,,"InChI=1S/C31H45N3O6/c1-22(26-11-6-7-16-32-26)9-8-10-23(2)29-24(3)12-13-27(39-30(37)34-19-17-33(5)18-20-34)31(4,38)15-14-25(35)21-28(36)40-29/h6-13,16,22,24-25,27,29,35,38H,14-15,17-21H2,1-5H3/b9-8+,13-12+,23-10+/t22-,24+,25-,27+,29-,31-/m1/s1",3,,{'C': 11},通过桥环和纯碳筛选,False
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42,40,,,555.3308361599999,C/C(=C\C=C\[C@@H](C)c1ccccn1)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(=O)N2CCN(C)CC2)/C=C/[C@@H]1C,,"InChI=1S/C31H45N3O6/c1-22(26-11-6-7-16-32-26)9-8-10-23(2)29-24(3)12-13-27(39-30(37)34-19-17-33(5)18-20-34)31(4,38)15-14-25(35)21-28(36)40-29/h6-13,16,22,24-25,27,29,35,38H,14-15,17-21H2,1-5H3/b9-8+,13-12+,23-10+/t22-,24+,25-,27+,29-,31-/m1/s1",3,,{'C': 11},通过桥环和纯碳筛选,False
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40,39,,,536.3349184959999,[H][C@]1([C@H](C)[C@@H](O)CC)O[C@@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]1C,,"InChI=1S/C30H48O8/c1-8-24(33)21(5)29-25(37-29)16-18(2)10-9-11-19(3)28-20(4)12-13-26(36-22(6)31)30(7,35)15-14-23(32)17-27(34)38-28/h9-13,18,20-21,23-26,28-29,32-33,35H,8,14-17H2,1-7H3/b10-9+,13-12+,19-11+/t18-,20+,21-,23-,24+,25-,26+,28-,29-,30-/m1/s1",2,,{'C': 11},通过桥环和纯碳筛选,False
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34,33,,,469.303952716,C[C@@H]1C[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]2[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@@H](C)[C@@H]([C@@H](C)O)OC(=O)[C@@H]2C)O1,,"InChI=1S/C25H43NO7/c1-13-9-10-20(28)14(2)11-15(3)22(17(5)24(30)32-23(13)18(6)27)33-25-21(29)19(26(7)8)12-16(4)31-25/h9-10,13-19,21-23,25,27,29H,11-12H2,1-8H3/b10-9+/t13-,14-,15+,16-,17-,18-,19+,21-,22+,23+,25+/m1/s1",2,,{'C': 11},通过桥环和纯碳筛选,False
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@@ -1,7 +1,4 @@
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num_bonds,num_atoms,_original_file,_batch_id,mol_weight,smiles,_source_file,inchi,num_rings,_ring_size
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14,14,,,198.161979944,O=C1CCCCCCCCCCCO1,,InChI=1S/C12H22O2/c13-12-10-8-6-4-2-1-3-5-7-9-11-14-12/h1-11H2,1,
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61,59,,,805.566374968,[H][C@]1(O[C@H]2[C@H](C)[C@@H](O[C@]3([H])O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(O)C[C@@H](C)CN[C@@H](C)[C@@]([H])([C@](C)(O)[C@H](O)CC)OC(=O)[C@@H]2C)C[C@@](C)(OC)[C@](O)(CNCCC)[C@H](C)O1,,"InChI=1S/C41H79N3O12/c1-15-17-42-22-41(50)28(8)53-31(20-39(41,10)51-14)54-33-25(5)34(56-37-32(46)29(44(12)13)18-24(4)52-37)38(9,48)19-23(3)21-43-27(7)35(55-36(47)26(33)6)40(11,49)30(45)16-2/h23-35,37,42-43,45-46,48-50H,15-22H2,1-14H3/t23-,24-,25+,26-,27+,28+,29+,30-,31+,32-,33+,34-,35+,37+,38-,39-,40-,41+/m1/s1",3,
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14,14,,,198.161979944,O=C1CCCCCCCCCCCO1,,InChI=1S/C12H22O2/c13-12-10-8-6-4-2-1-3-5-7-9-11-14-12/h1-11H2,1,
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61,59,,,805.566374968,[H][C@]1(O[C@H]2[C@H](C)[C@@H](O[C@]3([H])O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(O)C[C@@H](C)CN[C@@H](C)[C@@]([H])([C@](C)(O)[C@H](O)CC)OC(=O)[C@@H]2C)C[C@@](C)(OC)[C@](O)(CNCCC)[C@H](C)O1,,"InChI=1S/C41H79N3O12/c1-15-17-42-22-41(50)28(8)53-31(20-39(41,10)51-14)54-33-25(5)34(56-37-32(46)29(44(12)13)18-24(4)52-37)38(9,48)19-23(3)21-43-27(7)35(55-36(47)26(33)6)40(11,49)30(45)16-2/h23-35,37,42-43,45-46,48-50H,15-22H2,1-14H3/t23-,24-,25+,26-,27+,28+,29+,30-,31+,32-,33+,34-,35+,37+,38-,39-,40-,41+/m1/s1",3,
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58,56,,,805.566374968,CCCNC[C@]1(O)[C@H](C)O[C@@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(O)C[C@@H](C)CN[C@H](C)C([C@](C)(O)[C@H](O)CC)OC(=O)[C@@H]2C)C[C@@]1(C)OC,,"InChI=1S/C41H79N3O12/c1-15-17-42-22-41(50)28(8)53-31(20-39(41,10)51-14)54-33-25(5)34(56-37-32(46)29(44(12)13)18-24(4)52-37)38(9,48)19-23(3)21-43-27(7)35(55-36(47)26(33)6)40(11,49)30(45)16-2/h23-35,37,42-43,45-46,48-50H,15-22H2,1-14H3/t23-,24-,25+,26-,27-,28+,29+,30-,31+,32-,33+,34-,35?,37+,38-,39-,40-,41+/m1/s1",3,
|
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14,14,,,198.161979944,O=C1CCCCCCCCCCCO1,,InChI=1S/C12H22O2/c13-12-10-8-6-4-2-1-3-5-7-9-11-14-12/h1-11H2,1,
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num_bonds,num_atoms,_original_file,_batch_id,mol_weight,smiles,_source_file,inchi,num_rings,_ring_size,ring_composition,filter_reason,has_bridged_ring
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14,14,,,198.161979944,O=C1CCCCCCCCCCCO1,,InChI=1S/C12H22O2/c13-12-10-8-6-4-2-1-3-5-7-9-11-14-12/h1-11H2,1,,{'C': 12},通过桥环和纯碳筛选,False
|
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14,14,,,198.161979944,O=C1CCCCCCCCCCCO1,,InChI=1S/C12H22O2/c13-12-10-8-6-4-2-1-3-5-7-9-11-14-12/h1-11H2,1,,{'C': 12},通过桥环和纯碳筛选,False
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14,14,,,198.161979944,O=C1CCCCCCCCCCCO1,,InChI=1S/C12H22O2/c13-12-10-8-6-4-2-1-3-5-7-9-11-14-12/h1-11H2,1,,{'C': 12},通过桥环和纯碳筛选,False
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@@ -1,203 +1,203 @@
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num_bonds,num_atoms,_original_file,_batch_id,mol_weight,smiles,_source_file,inchi,num_rings,_ring_size
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60,58,,,836.5245697319998,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)/C(=N\OCOCCOC)C(C)C(O)C1(C)O,,"InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+",3,
|
||||
73,72,,,1055.6426362640002,CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C.CCCCCCCCCCCCOS(=O)(=O)O,,"InChI=1S/C40H71NO14.C12H26O4S/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3;2-12H2,1H3,(H,13,14,15)/t20-,21-,22+,23+,24-,25+,26+,27-,29+,31+,32-,33-,34+,35-,37+,38-,39-,40-;/m1./s1",3,
|
||||
62,60,,,861.5085853200001,CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C,,"InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)18-17-30(45)54-16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,32+,34+,35-,36-,37+,38-,40+,41-,42-,43-/m1/s1",3,
|
||||
60,58,,,836.524569732,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N/OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31-/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1",3,
|
||||
54,52,,,747.476891268,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C(O)C1(C)O,,"InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3",3,
|
||||
62,60,,,861.5085853200001,CCC(=O)OCCC(=O)O[C@H]1C(O[C@@H]2[C@@H](C)[C@H](OC3C[C@](C)(OC)[C@H](O)[C@@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)CC2(C)O)O[C@H](C)C[C@@H]1N(C)C,,"InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)17-18-54-30(45)16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27-,28+,29-,32?,34+,35-,36-,37-,38-,40?,41?,42+,43-/m1/s1",3,
|
||||
54,52,,,748.4721402359999,CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)C(C)(O)C[C@@H](C)C(=NO)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C37H68N2O13/c1-14-25-37(10,45)30(41)20(4)27(38-46)18(2)16-35(8,44)32(52-34-28(40)24(39(11)12)15-19(3)48-34)21(5)29(22(6)33(43)50-25)51-26-17-36(9,47-13)31(42)23(7)49-26/h18-26,28-32,34,40-42,44-46H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23-,24+,25-,26?,28-,29+,30-,31-,32-,34?,35?,36+,37-/m1/s1",3,
|
||||
53,51,,,733.4612412039999,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O,,"InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3",3,
|
||||
15,15,,,212.177630008,O=C1CCCCCCCCCCCCO1,,InChI=1S/C13H24O2/c14-13-11-9-7-5-3-1-2-4-6-8-10-12-15-13/h1-12H2,1,
|
||||
16,16,,,226.193280072,C[C@H]1CCCCCCCCCCCOC1=O,,"InChI=1S/C14H26O2/c1-13-11-9-7-5-3-2-4-6-8-10-12-16-14(13)15/h13H,2-12H2,1H3/t13-/m0/s1",1,
|
||||
57,55,,,789.4874559519999,CCC(=O)O[C@@H]1[C@@H](O[C@@H]2[C@@H](C)[C@H](O[C@@H]3C[C@](C)(OC)[C@H](O)[C@@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@@H](C)C[C@H]1N(C)C,,"InChI=1S/C40H71NO14/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3/t20-,21+,22+,23+,24-,25-,26-,27-,29-,31+,32+,33-,34-,35-,37-,38-,39+,40-/m1/s1",3,
|
||||
53,51,,,733.4612412039999,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1",3,
|
||||
61,59,,,735.4405057600001,[H]C1(O)[C@@]([H])(C)C(=O)[C@]([H])(C)C[C@@](C)(O)[C@]([H])(OC2OC(C)CC(N(C)C)C2O)[C@@]([H])(C)[C@]([H])(OC2OC(O)CC(C)(OC)C2O)[C@@]([H])(C)C(=O)O[C@]([H])(CC)[C@@]1(C)O,,"InChI=1S/C36H65NO14/c1-13-23-36(9,45)28(41)19(4)25(39)17(2)15-34(7,44)30(51-32-26(40)22(37(10)11)14-18(3)47-32)20(5)27(21(6)31(43)48-23)50-33-29(42)35(8,46-12)16-24(38)49-33/h17-24,26-30,32-33,38,40-42,44-45H,13-16H2,1-12H3/t17-,18?,19+,20+,21-,22?,23-,24?,26?,27+,28?,29?,30-,32?,33?,34-,35?,36-/m1/s1",3,
|
||||
54,52,,,747.4768912679999,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1",3,
|
||||
54,52,,,747.4768912679999,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C(O)C1(C)O,,"InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3",3,
|
||||
60,58,,,836.5245697319999,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=NOCOCCOC)C(C)C(O)C1(C)O,,"InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3",3,
|
||||
16,16,,,226.193280072,CC1CCCCCCCCCCCOC1=O,,"InChI=1S/C14H26O2/c1-13-11-9-7-5-3-2-4-6-8-10-12-16-14(13)15/h13H,2-12H2,1H3",1,
|
||||
15,15,,,212.177630008,O=C1CCCCCCCCCCCCO1,,InChI=1S/C13H24O2/c14-13-11-9-7-5-3-1-2-4-6-8-10-12-15-13/h1-12H2,1,
|
||||
54,52,,,748.4721402359999,CCC1OC(=O)[C@H](C)[C@H](OC2CC(C)(OC)C(O)C(C)O2)C(C)[C@H](OC2OC(C)CC(N(C)C)C2O)[C@@](C)(O)C[C@H](C)/C(=N/O)C(C)[C@@H](O)[C@@]1(C)O,,"InChI=1S/C37H68N2O13/c1-14-25-37(10,45)30(41)20(4)27(38-46)18(2)16-35(8,44)32(52-34-28(40)24(39(11)12)15-19(3)48-34)21(5)29(22(6)33(43)50-25)51-26-17-36(9,47-13)31(42)23(7)49-26/h18-26,28-32,34,40-42,44-46H,14-17H2,1-13H3/b38-27-/t18-,19?,20?,21?,22+,23?,24?,25?,26?,28?,29+,30+,31?,32-,34?,35-,36?,37-/m0/s1",3,
|
||||
60,58,,,836.5245697319998,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)/C(=N\OCOCCOC)C(C)C(O)C1(C)O,,"InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+",3,
|
||||
17,17,,,241.167793596,O=C1CCCCCCCC/C(=N\O)CCCO1,,"InChI=1S/C13H23NO3/c15-13-10-6-4-2-1-3-5-8-12(14-16)9-7-11-17-13/h16H,1-11H2/b14-12+",1,
|
||||
56,54,,,775.4718058879998,CCC(=O)OC1C(N(C)C)CC(C)O[C@H]1O[C@H]1[C@H](C)[C@@H](O[C@H]2CC(OC)[C@@H](O)C(C)O2)[C@H](C)C(=O)O[C@@H](CC)[C@](C)(O)[C@@H](O)[C@H](C)C(=O)[C@@H](C)C[C@]1(C)O,,"InChI=1S/C39H69NO14/c1-14-27-39(10,47)34(44)21(5)30(42)19(3)18-38(9,46)35(54-37-33(52-28(41)15-2)25(40(11)12)16-20(4)49-37)22(6)32(23(7)36(45)51-27)53-29-17-26(48-13)31(43)24(8)50-29/h19-27,29,31-35,37,43-44,46-47H,14-18H2,1-13H3/t19-,20?,21+,22+,23-,24?,25?,26?,27-,29-,31-,32+,33?,34-,35-,37-,38-,39-/m0/s1",3,
|
||||
67,65,,,951.486135624,CCC1OC(=O)C(C)C(OC2CC(C)(CC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2OC(=O)CCOC(=O)CC(S)OC(=O)O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O,,"InChI=1S/C45H77NO18S/c1-14-29-45(11,56)37(50)24(5)34(49)22(3)20-44(10,55)39(25(6)35(26(7)40(52)60-29)62-32-21-43(9,15-2)38(51)27(8)59-32)64-41-36(28(46(12)13)18-23(4)58-41)61-30(47)16-17-57-31(48)19-33(65)63-42(53)54/h22-29,32-33,35-39,41,50-51,55-56,65H,14-21H2,1-13H3,(H,53,54)",3,
|
||||
62,60,,,861.5085853200001,CCC(=O)OCCC(=O)O[C@H]1C(O[C@@H]2[C@@H](C)[C@H](OC3C[C@](C)(OC)[C@H](O)[C@@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)CC2(C)O)O[C@H](C)C[C@@H]1N(C)C,,"InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)17-18-54-30(45)16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27-,28+,29-,32?,34+,35-,36-,37-,38-,40?,41?,42+,43-/m1/s1",3,
|
||||
61,59,,,735.4405057600001,[H][C@]1(C)[C@]([H])(OC2OC(O)CC(C)(OC)C2O)[C@@]([H])(C)C(=O)O[C@]([H])(CC)[C@@](C)(O)[C@]([H])(O)[C@@]([H])(C)C(=O)[C@]([H])(C)C[C@@](C)(O)[C@]1([H])OC1OC(C)CC(N(C)C)C1O,,"InChI=1S/C36H65NO14/c1-13-23-36(9,45)28(41)19(4)25(39)17(2)15-34(7,44)30(51-32-26(40)22(37(10)11)14-18(3)47-32)20(5)27(21(6)31(43)48-23)50-33-29(42)35(8,46-12)16-24(38)49-33/h17-24,26-30,32-33,38,40-42,44-45H,13-16H2,1-12H3/t17-,18?,19+,20+,21-,22?,23-,24?,26?,27+,28-,29?,30-,32?,33?,34-,35?,36-/m1/s1",3,
|
||||
54,52,,,747.4768912680001,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C(O)C1(C)O,,"InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3",3,
|
||||
54,52,,,748.472140236,CCC1OC(=O)C(C)C(OC2OCC(C)(OC)C(O)C2C)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=NO)C(C)C(O)C1(C)O,,"InChI=1S/C37H68N2O13/c1-14-25-37(10,45)30(42)20(4)26(38-46)18(2)16-35(8,44)31(52-34-27(40)24(39(11)12)15-19(3)49-34)21(5)28(22(6)32(43)50-25)51-33-23(7)29(41)36(9,47-13)17-48-33/h18-25,27-31,33-34,40-42,44-46H,14-17H2,1-13H3",3,
|
||||
53,51,,,732.4772256159999,CCC1OC(=O)C(C)C(OC2OCC(C)(OC)C(O)C2C)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=N)C(C)C(O)C1(C)O,,"InChI=1S/C37H68N2O12/c1-14-25-37(10,45)30(42)20(4)26(38)18(2)16-35(8,44)31(51-34-27(40)24(39(11)12)15-19(3)48-34)21(5)28(22(6)32(43)49-25)50-33-23(7)29(41)36(9,46-13)17-47-33/h18-25,27-31,33-34,38,40-42,44-45H,14-17H2,1-13H3",3,
|
||||
62,60,,,861.5085853199998,CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C,,"InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)18-17-30(45)54-16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,32+,34+,35-,36-,37+,38-,40+,41-,42-,43-/m1/s1",3,
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||||
53,51,,,732.4772256159999,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=N)C(C)C(O)C1(C)O,,"InChI=1S/C37H68N2O12/c1-14-25-37(10,45)30(41)20(4)27(38)18(2)16-35(8,44)32(51-34-28(40)24(39(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,38,40-42,44-45H,14-17H2,1-13H3",3,
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||||
17,17,,,241.167793596,O=C1CCCCCCCCC(=NO)CCCO1,,"InChI=1S/C13H23NO3/c15-13-10-6-4-2-1-3-5-8-12(14-16)9-7-11-17-13/h16H,1-11H2",1,
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||||
22,22,,,308.198759376,CO[C@H]1C=C[C@@](C)(O)C=CC(=O)O[C@H](C)[C@@H](C)CCC=C1C,,"InChI=1S/C18H28O4/c1-13-7-6-8-14(2)16(21-5)9-11-18(4,20)12-10-17(19)22-15(13)3/h8-13,15-16,20H,6-7H2,1-5H3/t13-,15+,16-,18+/m0/s1",1,
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||||
29,29,,,429.21850884,COC1C=CC(C)(O)C(SCC(N)C(=O)O)CC(=O)OC(C)C(C)CCC=C1C,,"InChI=1S/C21H35NO6S/c1-13-7-6-8-14(2)17(27-5)9-10-21(4,26)18(11-19(23)28-15(13)3)29-12-16(22)20(24)25/h8-10,13,15-18,26H,6-7,11-12,22H2,1-5H3,(H,24,25)",1,
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||||
25,25,,,350.20932406,CCC1OC(=O)C(C)CC(C)C(=O)C(C)=CC(C)C(=O)C=CC1(C)O,,"InChI=1S/C20H30O5/c1-7-17-20(6,24)9-8-16(21)12(2)10-13(3)18(22)14(4)11-15(5)19(23)25-17/h8-10,12,14-15,17,24H,7,11H2,1-6H3",1,
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||||
57,56,,,831.4381364100001,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O.O=P(O)(O)O,,"InChI=1S/C37H67NO13.H3O4P/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26;1-5(2,3)4/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3;(H3,1,2,3,4)",3,
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||||
60,58,,,836.5245697319999,CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)C(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/t22-,23?,24+,25+,26-,27?,28?,29-,30?,32?,33+,34-,35?,36-,38?,39-,40?,41-/m1/s1",3,
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||||
53,51,,,732.4772256159999,CCC1OC(=O)[C@H](C)[C@H](OC2CC(C)(OC)C(O)C(C)O2)C(C)[C@H](OC2OC(C)CC(N(C)C)C2O)[C@@](C)(O)C[C@H](C)C(=N)C(C)[C@@H](O)[C@@]1(C)O,,"InChI=1S/C37H68N2O12/c1-14-25-37(10,45)30(41)20(4)27(38)18(2)16-35(8,44)32(51-34-28(40)24(39(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,38,40-42,44-45H,14-17H2,1-13H3/t18-,19?,20?,21?,22+,23?,24?,25?,26?,28?,29+,30+,31?,32-,34?,35-,36?,37-/m0/s1",3,
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||||
54,52,,,748.4721402359999,CCC1OC(=O)[C@H](C)[C@H](OC2CC(C)(OC)C(O)C(C)O2)C(C)[C@H](OC2OC(C)CC(N(C)C)C2O)[C@@](C)(O)C[C@H](C)C(=NO)C(C)[C@@H](O)[C@@]1(C)O,,"InChI=1S/C37H68N2O13/c1-14-25-37(10,45)30(41)20(4)27(38-46)18(2)16-35(8,44)32(52-34-28(40)24(39(11)12)15-19(3)48-34)21(5)29(22(6)33(43)50-25)51-26-17-36(9,47-13)31(42)23(7)49-26/h18-26,28-32,34,40-42,44-46H,14-17H2,1-13H3/t18-,19?,20?,21?,22+,23?,24?,25?,26?,28?,29+,30+,31?,32-,34?,35-,36?,37-/m0/s1",3,
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||||
52,50,,,717.466326584,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C,,"InChI=1S/C37H67NO12/c1-14-26-20(4)29(40)21(5)28(39)18(2)16-36(9,44)33(50-35-30(41)25(38(11)12)15-19(3)46-35)22(6)31(23(7)34(43)48-26)49-27-17-37(10,45-13)32(42)24(8)47-27/h18-27,29-33,35,40-42,44H,14-17H2,1-13H3/t18-,19-,20+,21+,22+,23-,24+,25+,26-,27+,29+,30-,31+,32+,33-,35+,36-,37-/m1/s1",3,
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||||
57,56,,,792.444211236,N#CS.[H][C@@]1(OC2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@](C)(O)[C@]([H])(O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@H]1C,,"InChI=1S/C37H67NO13.CHNS/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26;2-1-3/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3;3H/t18-,19-,20+,21+,22-,23+,24+,25-,26?,28-,29+,30-,31+,32-,34+,35-,36-,37-;/m1./s1",3,
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||||
53,51,,,733.4612412039999,CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)C(C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)C1(C)O,,"InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23-,24+,25-,26?,28-,29+,30-,31-,32-,34?,35?,36+,37?/m1/s1",3,
|
||||
52,50,,,717.466326584,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1C,,"InChI=1S/C37H67NO12/c1-14-26-20(4)29(40)21(5)28(39)18(2)16-36(9,44)33(50-35-30(41)25(38(11)12)15-19(3)46-35)22(6)31(23(7)34(43)48-26)49-27-17-37(10,45-13)32(42)24(8)47-27/h18-27,29-33,35,40-42,44H,14-17H2,1-13H3",3,
|
||||
54,52,,,719.44559114,[H]C1(OC2C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC(C)(O)C(OC3([H])OC(C)CC(NC)C3O)C2C)CC(C)(OC)C(O)C(C)O1,,"InChI=1S/C36H65NO13/c1-13-24-36(10,44)29(40)19(4)26(38)17(2)15-34(8,43)31(50-33-27(39)23(37-11)14-18(3)46-33)20(5)28(21(6)32(42)48-24)49-25-16-35(9,45-12)30(41)22(7)47-25/h17-25,27-31,33,37,39-41,43-44H,13-16H2,1-12H3",3,
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||||
56,54,,,749.456155824,[H]C1(OC2C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC(C)(O)C(OC3([H])OC(C)CC([N+](C)(C)[O-])C3O)C2C)CC(C)(OC)C(O)C(C)O1,,"InChI=1S/C37H67NO14/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(52-34-28(40)24(38(11,12)46)15-19(3)48-34)21(5)29(22(6)33(43)50-25)51-26-17-36(9,47-13)31(42)23(7)49-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3",3,
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||||
54,52,,,719.44559114,[H]C1(OC2C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC(C)(O)C(OC3([H])OC(C)CC(N(C)C)C3O)C2C)CC(C)(O)C(O)C(C)O1,,"InChI=1S/C36H65NO13/c1-13-24-36(10,45)29(40)19(4)26(38)17(2)15-35(9,44)31(50-33-27(39)23(37(11)12)14-18(3)46-33)20(5)28(21(6)32(42)48-24)49-25-16-34(8,43)30(41)22(7)47-25/h17-25,27-31,33,39-41,43-45H,13-16H2,1-12H3",3,
|
||||
60,58,,,836.5245697319999,CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)C(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/t22-,23?,24+,25+,26-,27?,28?,29-,30?,32?,33+,34-,35?,36+,38?,39-,40?,41-/m1/s1",3,
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||||
38,37,,,525.3301674639999,CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)C=C[C@]1(C)O,,"InChI=1S/C28H47NO8/c1-10-22-28(7,34)12-11-21(30)15(2)13-16(3)25(18(5)23(31)19(6)26(33)36-22)37-27-24(32)20(29(8)9)14-17(4)35-27/h11-12,15-20,22,24-25,27,32,34H,10,13-14H2,1-9H3/t15-,16+,17-,18+,19-,20+,22-,24-,25+,27+,28+/m1/s1",2,
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||||
36,35,,,489.2726525879999,CO[C@H]1C=CCCC=CC(=O)OC([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=C[C@@H](C)[C@@H]1O,,"InChI=1S/C27H39NO7/c1-17-14-18(2)27(35-25(32)13-8-6-5-7-12-22(34-4)26(17)33)19(3)21(29)11-9-10-20-15-23(30)28-24(31)16-20/h7-8,12-14,17,19-20,22,26-27,33H,5-6,9-11,15-16H2,1-4H3,(H,28,30,31)/t17-,19-,22+,26+,27?/m1/s1",2,
|
||||
53,51,,,733.4612412039999,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](NC)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C37H67NO13/c1-14-25-37(10,44)30(41)20(4)27(39)18(2)16-36(9,46-13)32(51-34-28(40)24(38-11)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-35(8,45-12)31(42)23(7)48-26/h18-26,28-32,34,38,40-42,44H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36+,37-/m1/s1",3,
|
||||
54,52,,,749.456155824,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([N+](C)(C)[O-])[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C37H67NO14/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(52-34-28(40)24(38(11,12)46)15-19(3)48-34)21(5)29(22(6)33(43)50-25)51-26-17-36(9,47-13)31(42)23(7)49-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1",3,
|
||||
55,54,,,792.444211236,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O.N#CS,,"InChI=1S/C37H67NO13.CHNS/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26;2-1-3/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3;3H/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-;/m1./s1",3,
|
||||
53,51,,,733.4612412039999,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](NC)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C37H67NO13/c1-14-25-37(10,44)30(41)20(4)27(39)18(2)16-36(9,46-13)32(51-34-28(40)24(38-11)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-35(8,45-12)31(42)23(7)48-26/h18-26,28-32,34,38,40-42,44H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1",3,
|
||||
55,53,,,761.456155824,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C=O)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C38H67NO14/c1-14-26-38(10,46)31(43)21(4)28(41)19(2)16-37(9,48-13)33(53-35-29(42)25(39(11)18-40)15-20(3)49-35)22(5)30(23(6)34(45)51-26)52-27-17-36(8,47-12)32(44)24(7)50-27/h18-27,29-33,35,42-44,46H,14-17H2,1-13H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1",3,
|
||||
53,51,,,734.4928756800001,CCC1OC(=O)[C@H](C)C(O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](N)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C37H70N2O12/c1-14-25-37(10,45)30(41)20(4)27(38)18(2)16-35(8,44)32(51-34-28(40)24(39(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-32,34,40-42,44-45H,14-17,38H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25?,26+,27+,28-,29?,30-,31+,32-,34+,35-,36-,37-/m1/s1",3,
|
||||
55,53,,,762.4877903,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=NO)C(C)C(O)C1(C)O,,"InChI=1S/C38H70N2O13/c1-15-26-38(10,45)31(42)21(4)28(39-46)19(2)17-37(9,48-14)33(53-35-29(41)25(40(11)12)16-20(3)49-35)22(5)30(23(6)34(44)51-26)52-27-18-36(8,47-13)32(43)24(7)50-27/h19-27,29-33,35,41-43,45-46H,15-18H2,1-14H3",3,
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||||
55,53,,,761.4925413320002,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C(OC)C1(C)O,,"InChI=1S/C39H71NO13/c1-16-27-39(10,45)34(46-13)22(4)29(41)20(2)18-38(9,48-15)33(53-36-30(42)26(40(11)12)17-21(3)49-36)23(5)31(24(6)35(44)51-27)52-28-19-37(8,47-14)32(43)25(7)50-28/h20-28,30-34,36,42-43,45H,16-19H2,1-15H3",3,
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55,53,,,762.4877902999999,CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)C(C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)C(=NOC)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C38H70N2O13/c1-15-26-38(10,46)31(42)21(4)28(39-48-14)19(2)17-36(8,45)33(53-35-29(41)25(40(11)12)16-20(3)49-35)22(5)30(23(6)34(44)51-26)52-27-18-37(9,47-13)32(43)24(7)50-27/h19-27,29-33,35,41-43,45-46H,15-18H2,1-14H3/t19-,20?,21+,22?,23-,24?,25?,26-,27?,29?,30+,31-,32?,33-,35?,36-,37?,38-/m1/s1",3,
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41,40,,,571.3720322759999,CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)C(C)=C[C@]1(C)O,,"InChI=1S/C30H53NO9/c1-12-22-29(7,36)14-16(2)23(32)17(3)15-30(8,37-11)26(19(5)24(33)20(6)27(35)39-22)40-28-25(34)21(31(9)10)13-18(4)38-28/h14,17-22,24-26,28,33-34,36H,12-13,15H2,1-11H3/t17-,18-,19+,20-,21+,22-,24+,25-,26-,28+,29+,30+/m1/s1",2,
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54,52,,,749.456155824,CC[C@H]1OC(=O)[C@H](CO)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C37H67NO14/c1-13-25-37(9,46)30(42)20(4)27(40)18(2)15-35(7,45)32(52-34-28(41)24(38(10)11)14-19(3)48-34)21(5)29(23(17-39)33(44)50-25)51-26-16-36(8,47-12)31(43)22(6)49-26/h18-26,28-32,34,39,41-43,45-46H,13-17H2,1-12H3/t18-,19-,20+,21+,22+,23-,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1",3,
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||||
54,52,,,751.4518193920001,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@](C)(F)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C37H66FNO13/c1-14-24-37(10,46)29(42)21(5)28(41)34(7,38)17-35(8,45)31(52-33-26(40)23(39(11)12)15-18(2)48-33)19(3)27(20(4)32(44)50-24)51-25-16-36(9,47-13)30(43)22(6)49-25/h18-27,29-31,33,40,42-43,45-46H,14-17H2,1-13H3/t18-,19+,20-,21+,22+,23+,24-,25+,26-,27+,29-,30+,31-,33+,34+,35-,36-,37-/m1/s1",3,
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58,56,,,762.4877903000001,[H]C1(OC2([H])C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=NOC)C(C)CC(C)(O)C(OC3([H])OC(C)CC(N(C)C)C3O)C2C)CC(C)(OC)C(O)C(C)O1,,"InChI=1S/C38H70N2O13/c1-15-26-38(10,46)31(42)21(4)28(39-48-14)19(2)17-36(8,45)33(53-35-29(41)25(40(11)12)16-20(3)49-35)22(5)30(23(6)34(44)51-26)52-27-18-37(9,47-13)32(43)24(7)50-27/h19-27,29-33,35,41-43,45-46H,15-18H2,1-14H3",3,
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||||
54,52,,,748.4721402359999,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C37H68N2O13/c1-14-25-37(10,45)30(41)20(4)27(38-46)18(2)16-35(8,44)32(52-34-28(40)24(39(11)12)15-19(3)48-34)21(5)29(22(6)33(43)50-25)51-26-17-36(9,47-13)31(42)23(7)49-26/h18-26,28-32,34,40-42,44-46H,14-17H2,1-13H3/b38-27+/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1",3,
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||||
55,53,,,762.4877902999999,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OC)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C38H70N2O13/c1-15-26-38(10,46)31(42)21(4)28(39-48-14)19(2)17-36(8,45)33(53-35-29(41)25(40(11)12)16-20(3)49-35)22(5)30(23(6)34(44)51-26)52-27-18-37(9,47-13)32(43)24(7)50-27/h19-27,29-33,35,41-43,45-46H,15-18H2,1-14H3/b39-28+/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1",3,
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60,58,,,836.5245697319999,CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23?,24+,25+,26-,27?,28?,29-,30?,32?,33+,34-,35?,36-,38?,39-,40?,41-/m1/s1",3,
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60,58,,,836.524569732,CCC1OC(=O)[C@H](C)C(O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29?,30+,32-,33?,34-,35+,36-,38+,39-,40-,41-/m1/s1",3,
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54,52,,,747.476891268,CCC1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26?,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1",3,
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||||
62,60,,,861.5085853200001,CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)OC(CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C,,"InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)18-17-30(45)54-16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29?,32+,34+,35-,36-,37+,38-,40+,41-,42-,43-/m1/s1",3,
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53,51,,,733.4612412039999,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)CC(N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24?,25-,26+,28-,29+,30-,31+,32-,34?,35-,36-,37-/m1/s1",3,
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62,60,,,861.5085853200001,CCOC(=O)CCC(=O)O[C@H]1[C@H](OC2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C,,"InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)18-17-30(45)54-16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,32+,34+,35-,36-,37+,38?,40+,41-,42-,43-/m1/s1",3,
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||||
55,53,,,761.4925413320002,CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@H](C)C(=O)[C@H](C)[C@@H](OC)C1(C)O,,"InChI=1S/C39H71NO13/c1-16-27-39(10,45)34(46-13)22(4)29(41)20(2)18-38(9,48-15)33(53-36-30(42)26(40(11)12)17-21(3)49-36)23(5)31(24(6)35(44)51-27)52-28-19-37(8,47-14)32(43)25(7)50-28/h20-28,30-34,36,42-43,45H,16-19H2,1-15H3/t20-,21+,22-,23+,24+,25-,26-,27-,28-,30+,31+,32-,33-,34+,36-,37+,38+,39?/m0/s1",3,
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42,41,,,589.3825969599999,CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C30H55NO10/c1-12-21-30(8,37)25(35)17(4)22(32)15(2)14-29(7,38-11)26(18(5)23(33)19(6)27(36)40-21)41-28-24(34)20(31(9)10)13-16(3)39-28/h15-21,23-26,28,33-35,37H,12-14H2,1-11H3/t15-,16-,17+,18+,19-,20+,21-,23+,24-,25-,26-,28+,29-,30-/m1/s1",2,
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||||
53,51,,,732.4772256159998,CCC1OC(=O)[C@H](C)[C@H](OC2CC(C)(OC)C(O)C(C)O2)C(C)[C@H](OC2OC(C)CC(N(C)C)C2O)[C@@](C)(O)C[C@H](C)C(=N)C(C)[C@@H](O)[C@@]1(C)O,,"InChI=1S/C37H68N2O12/c1-14-25-37(10,45)30(41)20(4)27(38)18(2)16-35(8,44)32(51-34-28(40)24(39(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,38,40-42,44-45H,14-17H2,1-13H3/t18-,19?,20?,21?,22+,23?,24?,25?,26?,28?,29+,30+,31?,32-,34?,35-,36?,37-/m0/s1",3,
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||||
57,55,,,789.4874559519999,CCC(=O)OC1C(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)OC(C)CC1N(C)C,,"InChI=1S/C40H71NO14/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3",3,
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||||
62,60,,,861.5085853199998,CCOC(=O)CCC(=O)OC1C(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)OC(C)CC1N(C)C,,"InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)18-17-30(45)54-16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3",3,
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||||
53,51,,,733.4612412039999,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O,,"InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3",3,
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||||
54,52,,,748.4721402359999,CCC1OC(=O)[C@H](C)C(OC2OC[C@@](C)(OC)[C@@H](O)[C@@H]2C)C(C)C(OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@H](C)/C(=N/O)C(C)C(O)C1(C)O,,"InChI=1S/C37H68N2O13/c1-14-25-37(10,45)30(42)20(4)26(38-46)18(2)16-35(8,44)31(52-34-27(40)24(39(11)12)15-19(3)49-34)21(5)28(22(6)32(43)50-25)51-33-23(7)29(41)36(9,47-13)17-48-33/h18-25,27-31,33-34,40-42,44-46H,14-17H2,1-13H3/b38-26-/t18-,19+,20?,21?,22+,23-,24-,25?,27+,28?,29-,30?,31?,33?,34?,35+,36+,37?/m0/s1",3,
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||||
53,51,,,732.4772256159998,CCC1OC(=O)[C@H](C)C(OC2OC[C@@](C)(OC)[C@@H](O)[C@@H]2C)C(C)C(OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@H](C)C(=N)C(C)C(O)C1(C)O,,"InChI=1S/C37H68N2O12/c1-14-25-37(10,45)30(42)20(4)26(38)18(2)16-35(8,44)31(51-34-27(40)24(39(11)12)15-19(3)48-34)21(5)28(22(6)32(43)49-25)50-33-23(7)29(41)36(9,46-13)17-47-33/h18-25,27-31,33-34,38,40-42,44-45H,14-17H2,1-13H3/t18-,19+,20?,21?,22+,23-,24-,25?,27+,28?,29-,30?,31?,33?,34?,35+,36+,37?/m0/s1",3,
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57,55,,,789.4874559520001,CCC(=O)OC1C(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)OC(C)CC1N(C)C,,"InChI=1S/C40H71NO14/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3",3,
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53,51,,,732.4772256159999,CCC1OC(=O)[C@H](C)[C@H](OC2CC(C)(OC)C(O)C(C)O2)C(C)[C@H](OC2OC(C)CC(N(C)C)C2O)[C@@](C)(O)C[C@H](C)C(=N)C(C)[C@@H](O)[C@@]1(C)O,,"InChI=1S/C37H68N2O12/c1-14-25-37(10,45)30(41)20(4)27(38)18(2)16-35(8,44)32(51-34-28(40)24(39(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,38,40-42,44-45H,14-17H2,1-13H3/t18-,19?,20?,21?,22+,23?,24?,25?,26?,28?,29+,30+,31?,32-,34?,35-,36?,37-/m0/s1",3,
|
||||
62,60,,,861.5085853200001,CCOC(=O)CCC(=O)OC1C(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)OC(C)CC1N(C)C,,"InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)18-17-30(45)54-16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3",3,
|
||||
53,51,,,733.4612412040001,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O,,"InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3",3,
|
||||
53,51,,,732.4772256159999,CCC1OC(=O)[C@H](C)C(OC2OC[C@@](C)(OC)[C@@H](O)[C@@H]2C)C(C)C(OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@H](C)C(=N)C(C)C(O)C1(C)O,,"InChI=1S/C37H68N2O12/c1-14-25-37(10,45)30(42)20(4)26(38)18(2)16-35(8,44)31(51-34-27(40)24(39(11)12)15-19(3)48-34)21(5)28(22(6)32(43)49-25)50-33-23(7)29(41)36(9,46-13)17-47-33/h18-25,27-31,33-34,38,40-42,44-45H,14-17H2,1-13H3/t18-,19+,20?,21?,22+,23-,24-,25?,27+,28?,29-,30?,31?,33?,34?,35+,36+,37?/m0/s1",3,
|
||||
54,52,,,748.472140236,CCC1OC(=O)[C@H](C)C(OC2OC[C@@](C)(OC)[C@@H](O)[C@@H]2C)C(C)C(OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@H](C)/C(=N/O)C(C)C(O)C1(C)O,,"InChI=1S/C37H68N2O13/c1-14-25-37(10,45)30(42)20(4)26(38-46)18(2)16-35(8,44)31(52-34-27(40)24(39(11)12)15-19(3)49-34)21(5)28(22(6)32(43)50-25)51-33-23(7)29(41)36(9,47-13)17-48-33/h18-25,27-31,33-34,40-42,44-46H,14-17H2,1-13H3/b38-26-/t18-,19+,20?,21?,22+,23-,24-,25?,27+,28?,29-,30?,31?,33?,34?,35+,36+,37?/m0/s1",3,
|
||||
62,60,,,861.5085853200001,CCOC(=O)CCC(=O)OC1C(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)OC(C)CC1N(C)C,,"InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)18-17-30(45)54-16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3",3,
|
||||
57,55,,,789.4874559519999,CCC(=O)OC1C(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)OC(C)CC1N(C)C,,"InChI=1S/C40H71NO14/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3",3,
|
||||
53,51,,,732.4772256159999,CCC1OC(=O)[C@H](C)C(OC2OC[C@@](C)(OC)[C@@H](O)[C@@H]2C)C(C)C(OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@H](C)C(=N)C(C)C(O)C1(C)O,,"InChI=1S/C37H68N2O12/c1-14-25-37(10,45)30(42)20(4)26(38)18(2)16-35(8,44)31(51-34-27(40)24(39(11)12)15-19(3)48-34)21(5)28(22(6)32(43)49-25)50-33-23(7)29(41)36(9,46-13)17-47-33/h18-25,27-31,33-34,38,40-42,44-45H,14-17H2,1-13H3/t18-,19+,20?,21?,22+,23-,24-,25?,27+,28?,29-,30?,31?,33?,34?,35+,36+,37?/m0/s1",3,
|
||||
54,52,,,748.472140236,CCC1OC(=O)[C@H](C)C(OC2OC[C@@](C)(OC)[C@@H](O)[C@@H]2C)C(C)C(OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@H](C)C(=NO)C(C)C(O)C1(C)O,,"InChI=1S/C37H68N2O13/c1-14-25-37(10,45)30(42)20(4)26(38-46)18(2)16-35(8,44)31(52-34-27(40)24(39(11)12)15-19(3)49-34)21(5)28(22(6)32(43)50-25)51-33-23(7)29(41)36(9,47-13)17-48-33/h18-25,27-31,33-34,40-42,44-46H,14-17H2,1-13H3/t18-,19+,20?,21?,22+,23-,24-,25?,27+,28?,29-,30?,31?,33?,34?,35+,36+,37?/m0/s1",3,
|
||||
60,58,,,832.482036224,COC1C(OC2C(C)CC(C)(OC)C(=O)C(C)C(OC(C)=O)C(C)C(C(C)C(C)O)OC(=O)C(C)C(OC3OC(C)CC(O)C3O)C2C)OC(C)C(OC(C)=O)C1C,,"InChI=1S/C42H72O16/c1-18-17-42(13,51-15)38(48)24(7)34(54-28(11)44)22(5)33(20(3)26(9)43)56-39(49)25(8)35(58-40-31(47)30(46)16-19(2)52-40)21(4)32(18)57-41-37(50-14)23(6)36(27(10)53-41)55-29(12)45/h18-27,30-37,40-41,43,46-47H,16-17H2,1-15H3",3,
|
||||
24,24,,,334.21440944,CCC1OC(=O)C(C)C(=O)C(C)=CC(C)CC(C)C(=O)C=CC1C,,"InChI=1S/C20H30O4/c1-7-18-13(3)8-9-17(21)14(4)10-12(2)11-15(5)19(22)16(6)20(23)24-18/h8-9,11-14,16,18H,7,10H2,1-6H3",1,
|
||||
36,35,,,489.2726525879999,CO[C@H]1C=CCCC=CC(=O)OC([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=C[C@@H](C)[C@@H]1O,,"InChI=1S/C27H39NO7/c1-17-14-18(2)27(35-25(32)13-8-6-5-7-12-22(34-4)26(17)33)19(3)21(29)11-9-10-20-15-23(30)28-24(31)16-20/h7-8,12-14,17,19-20,22,26-27,33H,5-6,9-11,15-16H2,1-4H3,(H,28,30,31)/t17-,19-,22+,26+,27?/m1/s1",2,
|
||||
69,67,,,992.640008812,CCOC(C)(C)ON=C1C(C)CC(C)(OC)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C)C(C)C(OC2CC(C)(OC)C(O[Si](C)(C)C)C(C)O2)C(C)C(=O)OC(CC)C(C)(O)C(O)C1C,,"InChI=1S/C49H96N2O14Si2/c1-24-36-49(13,54)41(52)31(5)38(50-65-46(9,10)57-25-2)29(3)27-47(11,55-16)42(62-45-40(63-66(18,19)20)35(51(14)15)26-30(4)58-45)32(6)39(33(7)44(53)60-36)61-37-28-48(12,56-17)43(34(8)59-37)64-67(21,22)23/h29-37,39-43,45,52,54H,24-28H2,1-23H3",3,
|
||||
54,52,,,747.476891268,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1",3,
|
||||
50,48,,,673.3825969599999,CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)c2ccccc2)[C@](C)(OC)C[C@@H](C)C(=O)C(C)=C[C@]1(C)O,,"InChI=1S/C37H55NO10/c1-12-28-36(7,43)19-21(2)29(39)22(3)20-37(8,44-11)32(24(5)30(40)25(6)33(41)46-28)48-35-31(27(38(9)10)18-23(4)45-35)47-34(42)26-16-14-13-15-17-26/h13-17,19,22-25,27-28,31-32,35,43H,12,18,20H2,1-11H3/t22-,23-,24+,25-,27+,28-,31-,32-,35+,36+,37-/m1/s1",3,
|
||||
67,65,,,951.486135624,CCC1OC(=O)C(C)C(OC2CC(C)(CC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2OC(=O)CCOC(=O)CC(S)OC(=O)O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O,,"InChI=1S/C45H77NO18S/c1-14-29-45(11,56)37(50)24(5)34(49)22(3)20-44(10,55)39(25(6)35(26(7)40(52)60-29)62-32-21-43(9,15-2)38(51)27(8)59-32)64-41-36(28(46(12)13)18-23(4)58-41)61-30(47)16-17-57-31(48)19-33(65)63-42(53)54/h22-29,32-33,35-39,41,50-51,55-56,65H,14-21H2,1-13H3,(H,53,54)",3,
|
||||
16,16,,,226.193280072,CC1CCCCCCCCCCCOC1=O,,"InChI=1S/C14H26O2/c1-13-11-9-7-5-3-2-4-6-8-10-12-16-14(13)15/h13H,2-12H2,1H3",1,
|
||||
54,52,,,748.4721402360001,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)/C(=N\O)C(C)C(O)C1(C)O,,"InChI=1S/C37H68N2O13/c1-14-25-37(10,45)30(41)20(4)27(38-46)18(2)16-35(8,44)32(52-34-28(40)24(39(11)12)15-19(3)48-34)21(5)29(22(6)33(43)50-25)51-26-17-36(9,47-13)31(42)23(7)49-26/h18-26,28-32,34,40-42,44-46H,14-17H2,1-13H3/b38-27+",3,
|
||||
53,51,,,734.49287568,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(N)C(C)C(O)C1(C)O,,"InChI=1S/C37H70N2O12/c1-14-25-37(10,45)30(41)20(4)27(38)18(2)16-35(8,44)32(51-34-28(40)24(39(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-32,34,40-42,44-45H,14-17,38H2,1-13H3",3,
|
||||
53,51,,,734.49287568,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](N)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C37H70N2O12/c1-14-25-37(10,45)30(41)20(4)27(38)18(2)16-35(8,44)32(51-34-28(40)24(39(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-32,34,40-42,44-45H,14-17,38H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,27+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1",3,
|
||||
54,52,,,748.4721402359999,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=NO)C(C)C(O)C1(C)O,,"InChI=1S/C37H68N2O13/c1-14-25-37(10,45)30(41)20(4)27(38-46)18(2)16-35(8,44)32(52-34-28(40)24(39(11)12)15-19(3)48-34)21(5)29(22(6)33(43)50-25)51-26-17-36(9,47-13)31(42)23(7)49-26/h18-26,28-32,34,40-42,44-46H,14-17H2,1-13H3",3,
|
||||
52,50,,,719.44559114,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C36H65NO13/c1-13-24-36(10,45)29(40)19(4)26(38)17(2)15-35(9,44)31(50-33-27(39)23(37(11)12)14-18(3)46-33)20(5)28(21(6)32(42)48-24)49-25-16-34(8,43)30(41)22(7)47-25/h17-25,27-31,33,39-41,43-45H,13-16H2,1-12H3/t17-,18-,19+,20+,21-,22+,23+,24-,25+,27-,28+,29-,30+,31-,33+,34-,35-,36-/m1/s1",3,
|
||||
54,52,,,749.456155824,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([N+](C)(C)[O-])[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@@]1(C)O,,"InChI=1S/C37H67NO14/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(52-34-28(40)24(38(11,12)46)15-19(3)48-34)21(5)29(22(6)33(43)50-25)51-26-17-36(9,47-13)31(42)23(7)49-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26-,28-,29+,30-,31+,32-,34+,35-,36-,37+/m1/s1",3,
|
||||
22,22,,,308.198759376,CO[C@H]1C=C[C@@](C)(O)C=CC(=O)O[C@H](C)[C@@H](C)CCC=C1C,,"InChI=1S/C18H28O4/c1-13-7-6-8-14(2)16(21-5)9-11-18(4,20)12-10-17(19)22-15(13)3/h8-13,15-16,20H,6-7H2,1-5H3/t13-,15+,16-,18+/m0/s1",1,
|
||||
23,23,,,328.224974124,CCCCCC1CCCCCC(O)CC(O)C(O)C=CC(=O)O1,,"InChI=1S/C18H32O5/c1-2-3-5-9-15-10-7-4-6-8-14(19)13-17(21)16(20)11-12-18(22)23-15/h11-12,14-17,19-21H,2-10,13H2,1H3",1,
|
||||
55,53,,,762.4877902999999,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=NOC)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C38H70N2O13/c1-15-26-38(10,46)31(42)21(4)28(39-48-14)19(2)17-36(8,45)33(53-35-29(41)25(40(11)12)16-20(3)49-35)22(5)30(23(6)34(44)51-26)52-27-18-37(9,47-13)32(43)24(7)50-27/h19-27,29-33,35,41-43,45-46H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1",3,
|
||||
44,43,,,613.3825969599999,CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@@](C)(OC)C[C@@H](C)C(=O)C(C)=C[C@]1(C)O,,"InChI=1S/C32H55NO10/c1-13-24-31(8,38)15-17(2)25(35)18(3)16-32(9,39-12)28(20(5)26(36)21(6)29(37)42-24)43-30-27(41-22(7)34)23(33(10)11)14-19(4)40-30/h15,18-21,23-24,26-28,30,36,38H,13-14,16H2,1-12H3/t18-,19-,20+,21-,23+,24-,26+,27-,28-,30+,31+,32+/m1/s1",2,
|
||||
53,51,,,729.466326584,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)C(C)=C[C@]1(C)O,,"InChI=1S/C38H67NO12/c1-15-27-36(8,44)17-20(2)29(40)21(3)18-38(10,46-14)33(51-35-30(41)26(39(11)12)16-22(4)47-35)23(5)31(24(6)34(43)49-27)50-28-19-37(9,45-13)32(42)25(7)48-28/h17,21-28,30-33,35,41-42,44H,15-16,18-19H2,1-14H3/t21-,22-,23+,24-,25+,26+,27-,28+,30-,31+,32+,33-,35+,36+,37-,38-/m1/s1",3,
|
||||
52,50,,,719.44559114,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](NC)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C36H65NO13/c1-13-24-36(10,44)29(40)19(4)26(38)17(2)15-34(8,43)31(50-33-27(39)23(37-11)14-18(3)46-33)20(5)28(21(6)32(42)48-24)49-25-16-35(9,45-12)30(41)22(7)47-25/h17-25,27-31,33,37,39-41,43-44H,13-16H2,1-12H3/t17-,18-,19+,20+,21-,22+,23+,24-,25+,27-,28+,29-,30+,31-,33+,34-,35-,36-/m1/s1",3,
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||||
55,53,,,763.471805888,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([N+](C)(C)[O-])[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C38H69NO14/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,48-14)33(53-35-29(41)25(39(11,12)46)16-20(3)49-35)22(5)30(23(6)34(44)51-26)52-27-18-36(8,47-13)32(43)24(7)50-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1",3,
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60,58,,,836.5245697319999,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)/C(=N\OCOCCOC)C(C)C(O)C1(C)O,,"InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+",3,
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30,30,,,433.2675672079999,CCC1OC(=O)C(C)C(O)C(C)C(O)CC(C)(O)C(C)/C(=N/O)C(C)C(O)C1(C)O,,"InChI=1S/C21H39NO8/c1-8-15-21(7,28)18(25)11(3)16(22-29)13(5)20(6,27)9-14(23)10(2)17(24)12(4)19(26)30-15/h10-15,17-18,23-25,27-29H,8-9H2,1-7H3/b22-16+",1,
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30,30,,,433.2675672079999,CCC1OC(=O)C(C)C(O)C(C)C(O)C(C)(O)CC(C)/C(=N\O)C(C)C(O)C1(C)O,,"InChI=1S/C21H39NO8/c1-8-14-21(7,28)18(25)11(3)15(22-29)10(2)9-20(6,27)17(24)12(4)16(23)13(5)19(26)30-14/h10-14,16-18,23-25,27-29H,8-9H2,1-7H3/b22-15+",1,
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15,15,,,212.177630008,O=C1CCCCCCCCCCCCO1,,InChI=1S/C13H24O2/c14-13-11-9-7-5-3-1-2-4-6-8-10-12-15-13/h1-12H2,1,
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16,16,,,226.193280072,CC1CCCCCCCCCCCOC1=O,,"InChI=1S/C14H26O2/c1-13-11-9-7-5-3-2-4-6-8-10-12-16-14(13)15/h13H,2-12H2,1H3",1,
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54,52,,,748.472140236,CCC1OC(=O)[C@H](C)[C@H](OC2CC(C)(OC)C(O)C(C)O2)C(C)[C@H](OC2OC(C)CC(N(C)C)C2O)[C@@](C)(O)C[C@H](C)/C(=N/O)C(C)[C@@H](O)[C@@]1(C)O,,"InChI=1S/C37H68N2O13/c1-14-25-37(10,45)30(41)20(4)27(38-46)18(2)16-35(8,44)32(52-34-28(40)24(39(11)12)15-19(3)48-34)21(5)29(22(6)33(43)50-25)51-26-17-36(9,47-13)31(42)23(7)49-26/h18-26,28-32,34,40-42,44-46H,14-17H2,1-13H3/b38-27-/t18-,19?,20?,21?,22+,23?,24?,25?,26?,28?,29+,30+,31?,32-,34?,35-,36?,37-/m0/s1",3,
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60,58,,,836.524569732,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)/C(=N\OCOCCOC)C(C)C(O)C1(C)O,,"InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+",3,
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17,17,,,241.167793596,O=C1CCCCCCCC/C(=N\O)CCCO1,,"InChI=1S/C13H23NO3/c15-13-10-6-4-2-1-3-5-8-12(14-16)9-7-11-17-13/h16H,1-11H2/b14-12+",1,
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56,54,,,775.4718058880001,CCC(=O)OC1C(N(C)C)CC(C)O[C@H]1O[C@H]1[C@H](C)[C@@H](O[C@H]2CC(OC)[C@@H](O)C(C)O2)[C@H](C)C(=O)O[C@@H](CC)[C@](C)(O)[C@@H](O)[C@H](C)C(=O)[C@@H](C)C[C@]1(C)O,,"InChI=1S/C39H69NO14/c1-14-27-39(10,47)34(44)21(5)30(42)19(3)18-38(9,46)35(54-37-33(52-28(41)15-2)25(40(11)12)16-20(4)49-37)22(6)32(23(7)36(45)51-27)53-29-17-26(48-13)31(43)24(8)50-29/h19-27,29,31-35,37,43-44,46-47H,14-18H2,1-13H3/t19-,20?,21+,22+,23-,24?,25?,26?,27-,29-,31-,32+,33?,34-,35-,37-,38-,39-/m0/s1",3,
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67,65,,,951.486135624,CCC1OC(=O)C(C)C(OC2CC(C)(CC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2OC(=O)CCOC(=O)CC(S)OC(=O)O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O,,"InChI=1S/C45H77NO18S/c1-14-29-45(11,56)37(50)24(5)34(49)22(3)20-44(10,55)39(25(6)35(26(7)40(52)60-29)62-32-21-43(9,15-2)38(51)27(8)59-32)64-41-36(28(46(12)13)18-23(4)58-41)61-30(47)16-17-57-31(48)19-33(65)63-42(53)54/h22-29,32-33,35-39,41,50-51,55-56,65H,14-21H2,1-13H3,(H,53,54)",3,
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62,60,,,861.5085853200001,CCC(=O)OCCC(=O)O[C@H]1C(O[C@@H]2[C@@H](C)[C@H](OC3C[C@](C)(OC)[C@H](O)[C@@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)CC2(C)O)O[C@H](C)C[C@@H]1N(C)C,,"InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)17-18-54-30(45)16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27-,28+,29-,32?,34+,35-,36-,37-,38-,40?,41?,42+,43-/m1/s1",3,
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53,51,,,735.4405057600001,CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2OC(O)CC(C)(OC)C2O)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)C(O)[C@]1(C)O,,"InChI=1S/C36H65NO14/c1-13-23-36(9,45)28(41)19(4)25(39)17(2)15-34(7,44)30(51-32-26(40)22(37(10)11)14-18(3)47-32)20(5)27(21(6)31(43)48-23)50-33-29(42)35(8,46-12)16-24(38)49-33/h17-24,26-30,32-33,38,40-42,44-45H,13-16H2,1-12H3/t17-,18?,19+,20+,21-,22?,23-,24?,26?,27+,28?,29?,30-,32?,33?,34-,35?,36-/m1/s1",3,
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54,52,,,747.476891268,CCC1OC(=O)CC(C)(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C(O)C1(C)O,,"InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(43)22(4)29(41)20(2)17-37(9,47-14)33(51-34-30(42)25(39(11)12)16-21(3)48-34)23(5)35(7,18-27(40)50-26)52-28-19-36(8,46-13)32(44)24(6)49-28/h20-26,28,30-34,42-45H,15-19H2,1-14H3",3,
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||||
70,68,,,978.6243587480002,[H][C@@]1(O[C@H]2C[C@@](C)(OC)[C@@H](O[Si](C)(C)C)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=NOC(C)(C)OC)[C@H](C)C[C@@](C)(OC)[C@]([H])(O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O[Si](C)(C)C)[C@H]1C,,"InChI=1S/C48H94N2O14Si2/c1-24-35-48(12,53)40(51)30(4)37(49-64-45(8,9)54-15)28(2)26-46(10,55-16)41(61-44-39(62-65(18,19)20)34(50(13)14)25-29(3)57-44)31(5)38(32(6)43(52)59-35)60-36-27-47(11,56-17)42(33(7)58-36)63-66(21,22)23/h28-36,38-42,44,51,53H,24-27H2,1-23H3/t28-,29-,30+,31+,32-,33+,34+,35-,36+,38+,39-,40-,41-,42+,44+,46-,47-,48-/m1/s1",3,
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71,69,,,992.6400088120002,[H][C@@]1(O[C@H]2C[C@@](C)(OC)[C@@H](O[Si](C)(C)C)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=NOC(C)(C)OCC)[C@H](C)C[C@@](C)(OC)[C@]([H])(O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O[Si](C)(C)C)[C@H]1C,,"InChI=1S/C49H96N2O14Si2/c1-24-36-49(13,54)41(52)31(5)38(50-65-46(9,10)57-25-2)29(3)27-47(11,55-16)42(62-45-40(63-66(18,19)20)35(51(14)15)26-30(4)58-45)32(6)39(33(7)44(53)60-36)61-37-28-48(12,56-17)43(34(8)59-37)64-67(21,22)23/h29-37,39-43,45,52,54H,24-28H2,1-23H3/t29-,30-,31+,32+,33-,34+,35+,36-,37+,39+,40-,41-,42-,43+,45+,47-,48-,49-/m1/s1",3,
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60,58,,,836.5245697319999,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1",3,
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22,22,,,308.198759376,COC1C=CC(C)(O)C=CC(=O)OC(C)C(C)CCC=C1C,,"InChI=1S/C18H28O4/c1-13-7-6-8-14(2)16(21-5)9-11-18(4,20)12-10-17(19)22-15(13)3/h8-13,15-16,20H,6-7H2,1-5H3",1,
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||||
68,66,,,733.4612412040002,[H][C@@]1(O[C@@]2([H])[C@]([H])(C)[C@]([H])(O[C@]3([H])O[C@@]([H])(C)C[C@@]([H])(N(C)C)[C@]3([H])O)[C@](C)(O)C[C@@]([H])(C)C(=O)[C@]([H])(C)[C@]([H])(O)[C@](C)(O)[C@@]([H])(CC)OC(=O)[C@@]2([H])C)C[C@](C)(OC)[C@@]([H])(O)[C@]([H])(C)O1,,"InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19+,20+,21+,22+,23+,24-,25-,26-,28+,29+,30+,31+,32+,34+,35-,36+,37-/m1/s1",3,
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60,58,,,836.524569732,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N/OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31-/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1",3,
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55,53,,,733.461241204,[H][C@]1(O[C@H]2[C@H](C)[C@@H](O[C@]3([H])O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,,"InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1",3,
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64,62,,,861.5085853200001,[H][C@]1(O[C@H]2[C@H](C)[C@@H](O[C@]3([H])O[C@H](C)C[C@H](N(C)C)[C@H]3OC(=O)CCC(=O)OCC)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,,"InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)18-17-30(45)54-16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,32+,34+,35-,36-,37+,38-,40+,41-,42-,43-/m1/s1",3,
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63,61,,,836.524569732,[H][C@]1(O[C@@]2([H])[C@H](C)[C@@H](O[C@]3([H])O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,,"InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1",3,
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57,56,,,792.444211236,N#CS.[H][C@@]1(O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@](C)(O)[C@]([H])(O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@H]1C,,"InChI=1S/C37H67NO13.CHNS/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26;2-1-3/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3;3H/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-;/m1./s1",3,
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55,54,,,792.4442112359999,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O.N#CS,,"InChI=1S/C37H67NO13.CHNS/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26;2-1-3/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3;3H",3,
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53,51,,,734.4928756799999,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](N)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C37H70N2O12/c1-14-25-37(10,45)30(41)20(4)27(38)18(2)16-35(8,44)32(51-34-28(40)24(39(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-32,34,40-42,44-45H,14-17,38H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,27+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1",3,
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54,52,,,748.472140236,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=NO)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C37H68N2O13/c1-14-25-37(10,45)30(41)20(4)27(38-46)18(2)16-35(8,44)32(52-34-28(40)24(39(11)12)15-19(3)48-34)21(5)29(22(6)33(43)50-25)51-26-17-36(9,47-13)31(42)23(7)49-26/h18-26,28-32,34,40-42,44-46H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1",3,
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57,55,,,789.4874559520001,CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C,,"InChI=1S/C40H71NO14/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3/t20-,21-,22+,23+,24-,25+,26+,27-,29+,31+,32-,33-,34+,35-,37+,38-,39-,40-/m1/s1",3,
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30,30,,,441.21850884,CC(=O)NC(CSC1CC(=O)OC(C)C(C)CCC=C(C)C(O)CC=C1C)C(=O)O,,"InChI=1S/C22H35NO6S/c1-13-7-6-8-14(2)19(25)10-9-15(3)20(11-21(26)29-16(13)4)30-12-18(22(27)28)23-17(5)24/h8-9,13,16,18-20,25H,6-7,10-12H2,1-5H3,(H,23,24)(H,27,28)",1,
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54,52,,,733.461241204,[H][C@]1(O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@H](N(C)C)[C@H]1O,,"InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34-,35-,36-,37-/m1/s1",3,
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32,32,,,471.2290735239999,CO[C@H]1C=C[C@@](C)(O)[C@H](SCC(NC(C)=O)C(=O)O)CC(=O)O[C@H](C)[C@@H](C)CCC=C1C,,"InChI=1S/C23H37NO7S/c1-14-8-7-9-15(2)19(30-6)10-11-23(5,29)20(12-21(26)31-16(14)3)32-13-18(22(27)28)24-17(4)25/h9-11,14,16,18-20,29H,7-8,12-13H2,1-6H3,(H,24,25)(H,27,28)/t14-,16+,18?,19-,20+,23+/m0/s1",1,
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58,56,,,762.4877903000001,[H][C@]1(O[C@@]2([H])[C@H](C)[C@@H](O[C@]3([H])O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(O)C[C@@H](C)/C(=N\OC)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,,"InChI=1S/C38H70N2O13/c1-15-26-38(10,46)31(42)21(4)28(39-48-14)19(2)17-36(8,45)33(53-35-29(41)25(40(11)12)16-20(3)49-35)22(5)30(23(6)34(44)51-26)52-27-18-37(9,47-13)32(43)24(7)50-27/h19-27,29-33,35,41-43,45-46H,15-18H2,1-14H3/b39-28+/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1",3,
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60,58,,,836.5245697319998,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)/C(=N\OCOCCOC)C(C)C(O)C1(C)O,,"InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+",3,
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54,52,,,747.476891268,CCC1OC(=O)CC(C)(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C(O)C1(C)O,,"InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(43)22(4)29(41)20(2)17-37(9,47-14)33(51-34-30(42)25(39(11)12)16-21(3)48-34)23(5)35(7,18-27(40)50-26)52-28-19-36(8,46-13)32(44)24(6)49-28/h20-26,28,30-34,42-45H,15-19H2,1-14H3",3,
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53,51,,,732.4772256159998,CCC1OC(=O)[C@H](C)C(OC2OC[C@@](C)(OC)[C@@H](O)[C@@H]2C)C(C)C(OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@H](C)C(=N)C(C)C(O)C1(C)O,,"InChI=1S/C37H68N2O12/c1-14-25-37(10,45)30(42)20(4)26(38)18(2)16-35(8,44)31(51-34-27(40)24(39(11)12)15-19(3)48-34)21(5)28(22(6)32(43)49-25)50-33-23(7)29(41)36(9,46-13)17-47-33/h18-25,27-31,33-34,38,40-42,44-45H,14-17H2,1-13H3/t18-,19+,20?,21?,22+,23-,24-,25?,27+,28?,29-,30?,31?,33?,34?,35+,36+,37?/m0/s1",3,
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53,51,,,733.4612412039999,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)CC(N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24?,25-,26+,28-,29+,30-,31+,32-,34?,35-,36-,37-/m1/s1",3,
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54,52,,,747.4768912679998,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1",3,
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54,52,,,747.476891268,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1",3,
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53,51,,,733.4612412040001,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1",3,
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57,55,,,789.4874559519999,CCC(=O)OC1C(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)OC(C)CC1N(C)C,,"InChI=1S/C40H71NO14/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3",3,
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53,51,,,732.4772256159998,CCC1OC(=O)[C@H](C)[C@H](OC2CC(C)(OC)C(O)C(C)O2)C(C)[C@H](OC2OC(C)CC(N(C)C)C2O)[C@@](C)(O)C[C@H](C)C(=N)C(C)[C@@H](O)[C@@]1(C)O,,"InChI=1S/C37H68N2O12/c1-14-25-37(10,45)30(41)20(4)27(38)18(2)16-35(8,44)32(51-34-28(40)24(39(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,38,40-42,44-45H,14-17H2,1-13H3/t18-,19?,20?,21?,22+,23?,24?,25?,26?,28?,29+,30+,31?,32-,34?,35-,36?,37-/m0/s1",3,
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62,60,,,861.5085853199998,CCOC(=O)CCC(=O)OC1C(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)OC(C)CC1N(C)C,,"InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)18-17-30(45)54-16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3",3,
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53,51,,,733.4612412039999,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O,,"InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3",3,
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69,67,,,992.640008812,CCOC(C)(C)O/N=C1/[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O[Si](C)(C)C)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O[Si](C)(C)C)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H]1C,,"InChI=1S/C49H96N2O14Si2/c1-24-36-49(13,54)41(52)31(5)38(50-65-46(9,10)57-25-2)29(3)27-47(11,55-16)42(62-45-40(63-66(18,19)20)35(51(14)15)26-30(4)58-45)32(6)39(33(7)44(53)60-36)61-37-28-48(12,56-17)43(34(8)59-37)64-67(21,22)23/h29-37,39-43,45,52,54H,24-28H2,1-23H3/b50-38-/t29-,30-,31+,32+,33-,34+,35+,36-,37+,39+,40-,41-,42-,43+,45+,47-,48-,49-/m1/s1",3,
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59,57,,,822.5089196680001,CC[C@@H]1OC(=O)[C@H](C)[C@H](OC2CC(C)(OC)C(O)C(C)O2)[C@@H](C)[C@H](OC2OC(C)CC(NC)C2O)[C@](C)(O)C[C@H](C)C(=NOCOCCOC)[C@H](C)[C@@H](O)C1(C)O,,"InChI=1S/C40H74N2O15/c1-14-28-40(10,48)33(44)23(4)30(42-52-20-51-16-15-49-12)21(2)18-38(8,47)35(57-37-31(43)27(41-11)17-22(3)53-37)24(5)32(25(6)36(46)55-28)56-29-19-39(9,50-13)34(45)26(7)54-29/h21-29,31-35,37,41,43-45,47-48H,14-20H2,1-13H3/t21-,22?,23-,24+,25+,26?,27?,28-,29?,31?,32+,33+,34?,35-,37?,38+,39?,40?/m0/s1",3,
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55,53,,,762.4877903,CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)C(=NO)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C38H70N2O13/c1-15-26-38(10,45)31(42)21(4)28(39-46)19(2)17-37(9,48-14)33(53-35-29(41)25(40(11)12)16-20(3)49-35)22(5)30(23(6)34(44)51-26)52-27-18-36(8,47-13)32(43)24(7)50-27/h19-27,29-33,35,41-43,45-46H,15-18H2,1-14H3/t19-,20?,21+,22+,23-,24?,25?,26-,27?,29?,30+,31-,32?,33-,35?,36?,37-,38-/m1/s1",3,
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27,27,,,380.219888744,C=C1C=C(C)[C@H](CC)OC(=O)[C@H](C)C(=O)C(O)(CO)CC(OC)=C[C@@H](C)C1,,"InChI=1S/C21H32O6/c1-7-18-15(4)9-13(2)8-14(3)10-17(26-6)11-21(25,12-22)19(23)16(5)20(24)27-18/h9-10,14,16,18,22,25H,2,7-8,11-12H2,1,3-6H3/t14-,16+,18-,21?/m0/s1",1,
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54,52,,,747.4768912679999,CCC1OC(=O)CC(C)(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C(O)C1(C)O,,"InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(43)22(4)29(41)20(2)17-37(9,47-14)33(51-34-30(42)25(39(11)12)16-21(3)48-34)23(5)35(7,18-27(40)50-26)52-28-19-36(8,46-13)32(44)24(6)49-28/h20-26,28,30-34,42-45H,15-19H2,1-14H3",3,
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54,52,,,748.4721402359999,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](NC)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C37H68N2O13/c1-14-25-37(10,44)30(41)20(4)27(39-45)18(2)16-36(9,47-13)32(52-34-28(40)24(38-11)15-19(3)48-34)21(5)29(22(6)33(43)50-25)51-26-17-35(8,46-12)31(42)23(7)49-26/h18-26,28-32,34,38,40-42,44-45H,14-17H2,1-13H3/b39-27+/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1",3,
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55,53,,,762.4877902999999,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N/O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C38H70N2O13/c1-15-26-38(10,45)31(42)21(4)28(39-46)19(2)17-37(9,48-14)33(53-35-29(41)25(40(11)12)16-20(3)49-35)22(5)30(23(6)34(44)51-26)52-27-18-36(8,47-13)32(43)24(7)50-27/h19-27,29-33,35,41-43,45-46H,15-18H2,1-14H3/b39-28-/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1",3,
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55,53,,,762.4877902999999,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C38H70N2O13/c1-15-26-38(10,45)31(42)21(4)28(39-46)19(2)17-37(9,48-14)33(53-35-29(41)25(40(11)12)16-20(3)49-35)22(5)30(23(6)34(44)51-26)52-27-18-36(8,47-13)32(43)24(7)50-27/h19-27,29-33,35,41-43,45-46H,15-18H2,1-14H3/b39-28+/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1",3,
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53,51,,,729.4663265840002,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)C(C)=C[C@]1(C)O,,"InChI=1S/C38H67NO12/c1-15-27-36(8,44)17-20(2)29(40)21(3)18-38(10,46-14)33(51-35-30(41)26(39(11)12)16-22(4)47-35)23(5)31(24(6)34(43)49-27)50-28-19-37(9,45-13)32(42)25(7)48-28/h17,21-28,30-33,35,41-42,44H,15-16,18-19H2,1-14H3/t21-,22-,23+,24-,25+,26+,27-,28+,30-,31+,32+,33-,35+,36+,37-,38-/m1/s1",3,
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50,48,,,673.38259696,CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)c2ccccc2)[C@](C)(OC)C[C@@H](C)C(=O)C(C)=C[C@]1(C)O,,"InChI=1S/C37H55NO10/c1-12-28-36(7,43)19-21(2)29(39)22(3)20-37(8,44-11)32(24(5)30(40)25(6)33(41)46-28)48-35-31(27(38(9)10)18-23(4)45-35)47-34(42)26-16-14-13-15-17-26/h13-17,19,22-25,27-28,31-32,35,43H,12,18,20H2,1-11H3/t22-,23-,24+,25-,27+,28-,31-,32-,35+,36+,37-/m1/s1",3,
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60,58,,,836.5245697319998,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)/C(=N\OCOCCOC)C(C)C(O)C1(C)O,,"InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+",3,
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17,17,,,241.167793596,O=C1CCCCCCCC/C(=N\O)CCCO1,,"InChI=1S/C13H23NO3/c15-13-10-6-4-2-1-3-5-8-12(14-16)9-7-11-17-13/h16H,1-11H2/b14-12+",1,
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54,52,,,748.4721402359999,CCC1OC(=O)[C@H](C)[C@H](OC2CC(C)(OC)C(O)C(C)O2)C(C)[C@H](OC2OC(C)CC(N(C)C)C2O)[C@@](C)(O)C[C@H](C)/C(=N/O)C(C)[C@@H](O)[C@@]1(C)O,,"InChI=1S/C37H68N2O13/c1-14-25-37(10,45)30(41)20(4)27(38-46)18(2)16-35(8,44)32(52-34-28(40)24(39(11)12)15-19(3)48-34)21(5)29(22(6)33(43)50-25)51-26-17-36(9,47-13)31(42)23(7)49-26/h18-26,28-32,34,40-42,44-46H,14-17H2,1-13H3/b38-27-/t18-,19?,20?,21?,22+,23?,24?,25?,26?,28?,29+,30+,31?,32-,34?,35-,36?,37-/m0/s1",3,
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54,52,,,747.4768912679998,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1",3,
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53,51,,,733.4612412039999,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)CC(N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24?,25-,26+,28-,29+,30-,31+,32-,34?,35-,36-,37-/m1/s1",3,
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54,52,,,747.4768912679998,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1",3,
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52,50,,,719.4455911399998,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](NC)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C36H65NO13/c1-13-24-36(10,44)29(40)19(4)26(38)17(2)15-34(8,43)31(50-33-27(39)23(37-11)14-18(3)46-33)20(5)28(21(6)32(42)48-24)49-25-16-35(9,45-12)30(41)22(7)47-25/h17-25,27-31,33,37,39-41,43-44H,13-16H2,1-12H3/t17-,18-,19+,20+,21-,22+,23+,24-,25+,27-,28+,29-,30+,31-,33+,34-,35-,36-/m1/s1",3,
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55,53,,,761.4925413319997,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC)[C@]1(C)O,,"InChI=1S/C39H71NO13/c1-16-27-39(10,45)34(46-13)22(4)29(41)20(2)18-38(9,48-15)33(53-36-30(42)26(40(11)12)17-21(3)49-36)23(5)31(24(6)35(44)51-27)52-28-19-37(8,47-14)32(43)25(7)50-28/h20-28,30-34,36,42-43,45H,16-19H2,1-15H3/t20-,21-,22+,23+,24-,25+,26+,27-,28+,30-,31+,32+,33-,34-,36+,37-,38-,39-/m1/s1",3,
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54,52,,,748.4721402359999,CCC1OC(=O)[C@H](C)C(OC2OC[C@@](C)(OC)[C@@H](O)[C@@H]2C)C(C)C(OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@H](C)/C(=N/O)C(C)C(O)C1(C)O,,"InChI=1S/C37H68N2O13/c1-14-25-37(10,45)30(42)20(4)26(38-46)18(2)16-35(8,44)31(52-34-27(40)24(39(11)12)15-19(3)49-34)21(5)28(22(6)32(43)50-25)51-33-23(7)29(41)36(9,47-13)17-48-33/h18-25,27-31,33-34,40-42,44-46H,14-17H2,1-13H3/b38-26-/t18-,19+,20?,21?,22+,23-,24-,25?,27+,28?,29-,30?,31?,33?,34?,35+,36+,37?/m0/s1",3,
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53,51,,,732.4772256159998,CCC1OC(=O)[C@H](C)C(OC2OC[C@@](C)(OC)[C@@H](O)[C@@H]2C)C(C)C(OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@H](C)C(=N)C(C)C(O)C1(C)O,,"InChI=1S/C37H68N2O12/c1-14-25-37(10,45)30(42)20(4)26(38)18(2)16-35(8,44)31(51-34-27(40)24(39(11)12)15-19(3)48-34)21(5)28(22(6)32(43)49-25)50-33-23(7)29(41)36(9,46-13)17-47-33/h18-25,27-31,33-34,38,40-42,44-45H,14-17H2,1-13H3/t18-,19+,20?,21?,22+,23-,24-,25?,27+,28?,29-,30?,31?,33?,34?,35+,36+,37?/m0/s1",3,
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57,55,,,789.4874559519999,CCC(=O)OC1C(O[C@@H]2C(C)[C@H](OC3CC(C)(OC)[C@H](O)[C@@H](C)O3)[C@@H](C)C(=O)OC(CC)C(C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@]2(C)O)OC(C)CC1N(C)C,,"InChI=1S/C40H71NO14/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3/t20-,21?,22+,23?,24-,25-,26?,27?,29?,31+,32?,33-,34-,35-,37?,38+,39?,40?/m1/s1",3,
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80,79,,,1019.712036152,CCCCCCCCCCCCCCCCCC(=O)[O-].[H][C@]1(C)[C@]([H])(OC2OC(O)CC(C)(OC)C2O)[C@@]([H])(C)C(=O)O[C@]([H])(CC)[C@@](C)(O)[C@]([H])(O)[C@@]([H])(C)C(=O)[C@]([H])(C)C[C@@](C)(O)[C@]1([H])OC1OC(C)CC([NH+](C)C)C1O,,"InChI=1S/C36H65NO14.C18H36O2/c1-13-23-36(9,45)28(41)19(4)25(39)17(2)15-34(7,44)30(51-32-26(40)22(37(10)11)14-18(3)47-32)20(5)27(21(6)31(43)48-23)50-33-29(42)35(8,46-12)16-24(38)49-33;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h17-24,26-30,32-33,38,40-42,44-45H,13-16H2,1-12H3;2-17H2,1H3,(H,19,20)/t17-,18?,19+,20+,21-,22?,23-,24?,26?,27+,28-,29?,30-,32?,33?,34-,35?,36-;/m1./s1",3,
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54,52,,,748.4721402359999,CC[C@H]1OC(=O)[C@H](C)[C@H](OC2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@@H](C)[C@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)C(C)(O)C[C@H](C)/C(=N/O)C(C)[C@@H](O)[C@@]1(C)O,,"InChI=1S/C37H68N2O13/c1-14-25-37(10,45)30(41)20(4)27(38-46)18(2)16-35(8,44)32(52-34-28(40)24(39(11)12)15-19(3)48-34)21(5)29(22(6)33(43)50-25)51-26-17-36(9,47-13)31(42)23(7)49-26/h18-26,28-32,34,40-42,44-46H,14-17H2,1-13H3/b38-27-/t18-,19+,20?,21+,22+,23+,24-,25+,26?,28+,29+,30+,31+,32-,34?,35?,36-,37-/m0/s1",3,
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53,51,,,732.4772256159998,CC[C@H]1OC(=O)[C@H](C)[C@H](OC2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@@H](C)[C@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)C(C)(O)C[C@H](C)C(=N)C(C)[C@@H](O)[C@@]1(C)O,,"InChI=1S/C37H68N2O12/c1-14-25-37(10,45)30(41)20(4)27(38)18(2)16-35(8,44)32(51-34-28(40)24(39(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,38,40-42,44-45H,14-17H2,1-13H3/t18-,19+,20?,21+,22+,23+,24-,25+,26?,28+,29+,30+,31+,32-,34?,35?,36-,37-/m0/s1",3,
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53,51,,,733.4612412039999,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O,,"InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3",3,
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54,52,,,748.4721402359999,CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)C(C)(O)C[C@@H](C)/C(=N/O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C37H68N2O13/c1-14-25-37(10,45)30(41)20(4)27(38-46)18(2)16-35(8,44)32(52-34-28(40)24(39(11)12)15-19(3)48-34)21(5)29(22(6)33(43)50-25)51-26-17-36(9,47-13)31(42)23(7)49-26/h18-26,28-32,34,40-42,44-46H,14-17H2,1-13H3/b38-27-/t18-,19-,20+,21+,22-,23-,24+,25-,26?,28-,29+,30-,31-,32-,34?,35?,36+,37-/m1/s1",3,
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62,60,,,861.5085853200001,CCC(=O)OCCC(=O)O[C@H]1C(O[C@@H]2[C@@H](C)[C@H](OC3C[C@](C)(OC)[C@H](O)[C@@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)CC2(C)O)O[C@H](C)C[C@@H]1N(C)C,,"InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)17-18-54-30(45)16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27-,28+,29-,32?,34+,35-,36-,37-,38-,40?,41?,42+,43-/m1/s1",3,
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73,72,,,1055.642636264,CCC(=O)O[C@H]1C(O[C@@H]2[C@@H](C)[C@H](OC3C[C@](C)(OC)[C@H](O)[C@@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)CC2(C)O)O[C@H](C)C[C@@H]1N(C)C.CCCCCCCCCCCCOS(=O)(=O)O,,"InChI=1S/C40H71NO14.C12H26O4S/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3;2-12H2,1H3,(H,13,14,15)/t20-,21-,22+,23+,24-,25-,26+,27-,29?,31+,32-,33-,34-,35-,37?,38?,39+,40-;/m1./s1",3,
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62,60,,,861.5085853199998,CCOC(=O)CCC(=O)O[C@H]1C(OC2[C@@H](C)[C@H](O[C@H]3CC(C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C,,"InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)18-17-30(45)54-16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,32+,34+,35-,36-,37+,38?,40?,41-,42?,43-/m1/s1",3,
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60,58,,,836.5245697319998,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1",3,
|
||||
56,54,,,775.4718058879998,CCC(=O)OC1C(N(C)C)CC(C)O[C@H]1O[C@H]1[C@H](C)[C@@H](O[C@H]2CC(OC)[C@@H](O)C(C)O2)[C@H](C)C(=O)O[C@@H](CC)[C@](C)(O)[C@@H](O)[C@H](C)C(=O)[C@@H](C)C[C@]1(C)O,,"InChI=1S/C39H69NO14/c1-14-27-39(10,47)34(44)21(5)30(42)19(3)18-38(9,46)35(54-37-33(52-28(41)15-2)25(40(11)12)16-20(4)49-37)22(6)32(23(7)36(45)51-27)53-29-17-26(48-13)31(43)24(8)50-29/h19-27,29,31-35,37,43-44,46-47H,14-18H2,1-13H3/t19-,20?,21+,22+,23-,24?,25?,26?,27-,29-,31-,32+,33?,34-,35-,37-,38-,39-/m0/s1",3,
|
||||
53,52,,,751.4718058879998,CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C(C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@@](C)(O)C[C@H](C)C(=O)[C@@H](C)[C@H](O)[C@@]1(C)O.O,,"InChI=1S/C37H67NO13.H2O/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26;/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3;1H2/t18-,19-,20+,21?,22-,23-,24+,25-,26-,28-,29+,30-,31-,32-,34+,35-,36+,37-;/m0./s1",3,
|
||||
62,60,,,861.5085853200001,CCOC(=O)CCC(=O)OC1C(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)OC(C)CC1N(C)C,,"InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)18-17-30(45)54-16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3",3,
|
||||
53,51,,,733.4612412040001,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2CC(C)(OC)[C@@H](O)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19?,20+,21+,22-,23-,24?,25-,26+,28?,29+,30-,31+,32-,34+,35-,36?,37-/m1/s1",3,
|
||||
73,72,,,1055.6426362640002,CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C.CCCCCCCCCCCCOS(=O)(=O)O,,"InChI=1S/C40H71NO14.C12H26O4S/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3;2-12H2,1H3,(H,13,14,15)/t20-,21-,22+,23+,24-,25+,26+,27-,29+,31+,32-,33-,34+,35-,37+,38-,39-,40-;/m1./s1",3,
|
||||
54,52,,,747.476891268,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1",3,
|
||||
60,58,,,836.524569732,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1",3,
|
||||
53,51,,,733.4612412039999,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1",3,
|
||||
62,60,,,861.5085853200001,CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C,,"InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)18-17-30(45)54-16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,32+,34+,35-,36-,37+,38-,40+,41-,42-,43-/m1/s1",3,
|
||||
73,72,,,1055.6426362640002,CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C.CCCCCCCCCCCCOS(=O)(=O)O,,"InChI=1S/C40H71NO14.C12H26O4S/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3;2-12H2,1H3,(H,13,14,15)/t20-,21-,22+,23+,24-,25+,26+,27-,29+,31+,32-,33-,34+,35-,37+,38-,39-,40-;/m1./s1",3,
|
||||
54,52,,,747.476891268,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1",3,
|
||||
60,58,,,836.524569732,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1",3,
|
||||
53,51,,,733.4612412039999,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1",3,
|
||||
62,60,,,861.5085853200001,CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C,,"InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)18-17-30(45)54-16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,32+,34+,35-,36-,37+,38-,40+,41-,42-,43-/m1/s1",3,
|
||||
60,58,,,832.482036224,COC1C(OC2C(C)CC(C)(OC)C(=O)C(C)C(OC(C)=O)C(C)C(C(C)C(C)O)OC(=O)C(C)C(OC3OC(C)CC(O)C3O)C2C)OC(C)C(OC(C)=O)C1C,,"InChI=1S/C42H72O16/c1-18-17-42(13,51-15)38(48)24(7)34(54-28(11)44)22(5)33(20(3)26(9)43)56-39(49)25(8)35(58-40-31(47)30(46)16-19(2)52-40)21(4)32(18)57-41-37(50-14)23(6)36(27(10)53-41)55-29(12)45/h18-27,30-37,40-41,43,46-47H,16-17H2,1-15H3",3,
|
||||
36,35,,,489.272652588,CO[C@H]1/C=C/CC/C=C/C(=O)OC([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)/C(C)=C\[C@@H](C)[C@@H]1O,,"InChI=1S/C27H39NO7/c1-17-14-18(2)27(35-25(32)13-8-6-5-7-12-22(34-4)26(17)33)19(3)21(29)11-9-10-20-15-23(30)28-24(31)16-20/h7-8,12-14,17,19-20,22,26-27,33H,5-6,9-11,15-16H2,1-4H3,(H,28,30,31)/b12-7+,13-8+,18-14-/t17-,19-,22+,26+,27?/m1/s1",2,
|
||||
32,32,,,471.229073524,CO[C@H]1/C=C/[C@@](C)(O)[C@H](SCC(NC(C)=O)C(=O)O)CC(=O)O[C@H](C)[C@@H](C)CC/C=C/1C,,"InChI=1S/C23H37NO7S/c1-14-8-7-9-15(2)19(30-6)10-11-23(5,29)20(12-21(26)31-16(14)3)32-13-18(22(27)28)24-17(4)25/h9-11,14,16,18-20,29H,7-8,12-13H2,1-6H3,(H,24,25)(H,27,28)/b11-10+,15-9+/t14-,16+,18?,19-,20+,23+/m0/s1",1,
|
||||
25,25,,,350.20932406,CCC1OC(=O)C(C)CC(C)C(=O)/C(C)=C/C(C)C(=O)/C=C/C1(C)O,,"InChI=1S/C20H30O5/c1-7-17-20(6,24)9-8-16(21)12(2)10-13(3)18(22)14(4)11-15(5)19(23)25-17/h8-10,12,14-15,17,24H,7,11H2,1-6H3/b9-8+,13-10+",1,
|
||||
29,29,,,429.21850884,COC1/C=C/C(C)(O)C(SCC(N)C(=O)O)CC(=O)OC(C)C(C)CC/C=C/1C,,"InChI=1S/C21H35NO6S/c1-13-7-6-8-14(2)17(27-5)9-10-21(4,26)18(11-19(23)28-15(13)3)29-12-16(22)20(24)25/h8-10,13,15-18,26H,6-7,11-12,22H2,1-5H3,(H,24,25)/b10-9+,14-8+",1,
|
||||
30,30,,,441.21850884,CC(=O)NC(CSC1CC(=O)OC(C)C(C)CC/C=C(\C)C(O)C/C=C/1C)C(=O)O,,"InChI=1S/C22H35NO6S/c1-13-7-6-8-14(2)19(25)10-9-15(3)20(11-21(26)29-16(13)4)30-12-18(22(27)28)23-17(5)24/h8-9,13,16,18-20,25H,6-7,10-12H2,1-5H3,(H,23,24)(H,27,28)/b14-8+,15-9+",1,
|
||||
24,24,,,334.21440944,CCC1OC(=O)C(C)C(=O)/C(C)=C/C(C)CC(C)C(=O)/C=C/C1C,,"InChI=1S/C20H30O4/c1-7-18-13(3)8-9-17(21)14(4)10-12(2)11-15(5)19(22)16(6)20(23)24-18/h8-9,11-14,16,18H,7,10H2,1-6H3/b9-8+,15-11+",1,
|
||||
22,22,,,308.198759376,CO[C@H]1/C=C/[C@@](C)(O)/C=C/C(=O)O[C@H](C)[C@@H](C)CC/C=C/1C,,"InChI=1S/C18H28O4/c1-13-7-6-8-14(2)16(21-5)9-11-18(4,20)12-10-17(19)22-15(13)3/h8-13,15-16,20H,6-7H2,1-5H3/b11-9+,12-10+,14-8+/t13-,15+,16-,18+/m0/s1",1,
|
||||
num_bonds,num_atoms,_original_file,_batch_id,mol_weight,smiles,_source_file,inchi,num_rings,_ring_size,ring_composition,filter_reason,has_bridged_ring
|
||||
60,58,,,836.5245697319998,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)/C(=N\OCOCCOC)C(C)C(O)C1(C)O,,"InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
73,72,,,1055.6426362640002,CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C.CCCCCCCCCCCCOS(=O)(=O)O,,"InChI=1S/C40H71NO14.C12H26O4S/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3;2-12H2,1H3,(H,13,14,15)/t20-,21-,22+,23+,24-,25+,26+,27-,29+,31+,32-,33-,34+,35-,37+,38-,39-,40-;/m1./s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
62,60,,,861.5085853200001,CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C,,"InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)18-17-30(45)54-16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,32+,34+,35-,36-,37+,38-,40+,41-,42-,43-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
60,58,,,836.524569732,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N/OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31-/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
54,52,,,747.476891268,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C(O)C1(C)O,,"InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
62,60,,,861.5085853200001,CCC(=O)OCCC(=O)O[C@H]1C(O[C@@H]2[C@@H](C)[C@H](OC3C[C@](C)(OC)[C@H](O)[C@@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)CC2(C)O)O[C@H](C)C[C@@H]1N(C)C,,"InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)17-18-54-30(45)16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27-,28+,29-,32?,34+,35-,36-,37-,38-,40?,41?,42+,43-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
54,52,,,748.4721402359999,CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)C(C)(O)C[C@@H](C)C(=NO)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C37H68N2O13/c1-14-25-37(10,45)30(41)20(4)27(38-46)18(2)16-35(8,44)32(52-34-28(40)24(39(11)12)15-19(3)48-34)21(5)29(22(6)33(43)50-25)51-26-17-36(9,47-13)31(42)23(7)49-26/h18-26,28-32,34,40-42,44-46H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23-,24+,25-,26?,28-,29+,30-,31-,32-,34?,35?,36+,37-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
53,51,,,733.4612412039999,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O,,"InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
15,15,,,212.177630008,O=C1CCCCCCCCCCCCO1,,InChI=1S/C13H24O2/c14-13-11-9-7-5-3-1-2-4-6-8-10-12-15-13/h1-12H2,1,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
16,16,,,226.193280072,C[C@H]1CCCCCCCCCCCOC1=O,,"InChI=1S/C14H26O2/c1-13-11-9-7-5-3-2-4-6-8-10-12-16-14(13)15/h13H,2-12H2,1H3/t13-/m0/s1",1,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
57,55,,,789.4874559519999,CCC(=O)O[C@@H]1[C@@H](O[C@@H]2[C@@H](C)[C@H](O[C@@H]3C[C@](C)(OC)[C@H](O)[C@@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@@H](C)C[C@H]1N(C)C,,"InChI=1S/C40H71NO14/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3/t20-,21+,22+,23+,24-,25-,26-,27-,29-,31+,32+,33-,34-,35-,37-,38-,39+,40-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
53,51,,,733.4612412039999,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
61,59,,,735.4405057600001,[H]C1(O)[C@@]([H])(C)C(=O)[C@]([H])(C)C[C@@](C)(O)[C@]([H])(OC2OC(C)CC(N(C)C)C2O)[C@@]([H])(C)[C@]([H])(OC2OC(O)CC(C)(OC)C2O)[C@@]([H])(C)C(=O)O[C@]([H])(CC)[C@@]1(C)O,,"InChI=1S/C36H65NO14/c1-13-23-36(9,45)28(41)19(4)25(39)17(2)15-34(7,44)30(51-32-26(40)22(37(10)11)14-18(3)47-32)20(5)27(21(6)31(43)48-23)50-33-29(42)35(8,46-12)16-24(38)49-33/h17-24,26-30,32-33,38,40-42,44-45H,13-16H2,1-12H3/t17-,18?,19+,20+,21-,22?,23-,24?,26?,27+,28?,29?,30-,32?,33?,34-,35?,36-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
54,52,,,747.4768912679999,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
54,52,,,747.4768912679999,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C(O)C1(C)O,,"InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
60,58,,,836.5245697319999,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=NOCOCCOC)C(C)C(O)C1(C)O,,"InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
16,16,,,226.193280072,CC1CCCCCCCCCCCOC1=O,,"InChI=1S/C14H26O2/c1-13-11-9-7-5-3-2-4-6-8-10-12-16-14(13)15/h13H,2-12H2,1H3",1,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
15,15,,,212.177630008,O=C1CCCCCCCCCCCCO1,,InChI=1S/C13H24O2/c14-13-11-9-7-5-3-1-2-4-6-8-10-12-15-13/h1-12H2,1,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
54,52,,,748.4721402359999,CCC1OC(=O)[C@H](C)[C@H](OC2CC(C)(OC)C(O)C(C)O2)C(C)[C@H](OC2OC(C)CC(N(C)C)C2O)[C@@](C)(O)C[C@H](C)/C(=N/O)C(C)[C@@H](O)[C@@]1(C)O,,"InChI=1S/C37H68N2O13/c1-14-25-37(10,45)30(41)20(4)27(38-46)18(2)16-35(8,44)32(52-34-28(40)24(39(11)12)15-19(3)48-34)21(5)29(22(6)33(43)50-25)51-26-17-36(9,47-13)31(42)23(7)49-26/h18-26,28-32,34,40-42,44-46H,14-17H2,1-13H3/b38-27-/t18-,19?,20?,21?,22+,23?,24?,25?,26?,28?,29+,30+,31?,32-,34?,35-,36?,37-/m0/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
60,58,,,836.5245697319998,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)/C(=N\OCOCCOC)C(C)C(O)C1(C)O,,"InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
17,17,,,241.167793596,O=C1CCCCCCCC/C(=N\O)CCCO1,,"InChI=1S/C13H23NO3/c15-13-10-6-4-2-1-3-5-8-12(14-16)9-7-11-17-13/h16H,1-11H2/b14-12+",1,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
56,54,,,775.4718058879998,CCC(=O)OC1C(N(C)C)CC(C)O[C@H]1O[C@H]1[C@H](C)[C@@H](O[C@H]2CC(OC)[C@@H](O)C(C)O2)[C@H](C)C(=O)O[C@@H](CC)[C@](C)(O)[C@@H](O)[C@H](C)C(=O)[C@@H](C)C[C@]1(C)O,,"InChI=1S/C39H69NO14/c1-14-27-39(10,47)34(44)21(5)30(42)19(3)18-38(9,46)35(54-37-33(52-28(41)15-2)25(40(11)12)16-20(4)49-37)22(6)32(23(7)36(45)51-27)53-29-17-26(48-13)31(43)24(8)50-29/h19-27,29,31-35,37,43-44,46-47H,14-18H2,1-13H3/t19-,20?,21+,22+,23-,24?,25?,26?,27-,29-,31-,32+,33?,34-,35-,37-,38-,39-/m0/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
67,65,,,951.486135624,CCC1OC(=O)C(C)C(OC2CC(C)(CC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2OC(=O)CCOC(=O)CC(S)OC(=O)O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O,,"InChI=1S/C45H77NO18S/c1-14-29-45(11,56)37(50)24(5)34(49)22(3)20-44(10,55)39(25(6)35(26(7)40(52)60-29)62-32-21-43(9,15-2)38(51)27(8)59-32)64-41-36(28(46(12)13)18-23(4)58-41)61-30(47)16-17-57-31(48)19-33(65)63-42(53)54/h22-29,32-33,35-39,41,50-51,55-56,65H,14-21H2,1-13H3,(H,53,54)",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
62,60,,,861.5085853200001,CCC(=O)OCCC(=O)O[C@H]1C(O[C@@H]2[C@@H](C)[C@H](OC3C[C@](C)(OC)[C@H](O)[C@@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)CC2(C)O)O[C@H](C)C[C@@H]1N(C)C,,"InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)17-18-54-30(45)16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27-,28+,29-,32?,34+,35-,36-,37-,38-,40?,41?,42+,43-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
61,59,,,735.4405057600001,[H][C@]1(C)[C@]([H])(OC2OC(O)CC(C)(OC)C2O)[C@@]([H])(C)C(=O)O[C@]([H])(CC)[C@@](C)(O)[C@]([H])(O)[C@@]([H])(C)C(=O)[C@]([H])(C)C[C@@](C)(O)[C@]1([H])OC1OC(C)CC(N(C)C)C1O,,"InChI=1S/C36H65NO14/c1-13-23-36(9,45)28(41)19(4)25(39)17(2)15-34(7,44)30(51-32-26(40)22(37(10)11)14-18(3)47-32)20(5)27(21(6)31(43)48-23)50-33-29(42)35(8,46-12)16-24(38)49-33/h17-24,26-30,32-33,38,40-42,44-45H,13-16H2,1-12H3/t17-,18?,19+,20+,21-,22?,23-,24?,26?,27+,28-,29?,30-,32?,33?,34-,35?,36-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
54,52,,,747.4768912680001,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C(O)C1(C)O,,"InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
54,52,,,748.472140236,CCC1OC(=O)C(C)C(OC2OCC(C)(OC)C(O)C2C)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=NO)C(C)C(O)C1(C)O,,"InChI=1S/C37H68N2O13/c1-14-25-37(10,45)30(42)20(4)26(38-46)18(2)16-35(8,44)31(52-34-27(40)24(39(11)12)15-19(3)49-34)21(5)28(22(6)32(43)50-25)51-33-23(7)29(41)36(9,47-13)17-48-33/h18-25,27-31,33-34,40-42,44-46H,14-17H2,1-13H3",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
53,51,,,732.4772256159999,CCC1OC(=O)C(C)C(OC2OCC(C)(OC)C(O)C2C)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=N)C(C)C(O)C1(C)O,,"InChI=1S/C37H68N2O12/c1-14-25-37(10,45)30(42)20(4)26(38)18(2)16-35(8,44)31(51-34-27(40)24(39(11)12)15-19(3)48-34)21(5)28(22(6)32(43)49-25)50-33-23(7)29(41)36(9,46-13)17-47-33/h18-25,27-31,33-34,38,40-42,44-45H,14-17H2,1-13H3",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
62,60,,,861.5085853199998,CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C,,"InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)18-17-30(45)54-16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,32+,34+,35-,36-,37+,38-,40+,41-,42-,43-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
53,51,,,732.4772256159999,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=N)C(C)C(O)C1(C)O,,"InChI=1S/C37H68N2O12/c1-14-25-37(10,45)30(41)20(4)27(38)18(2)16-35(8,44)32(51-34-28(40)24(39(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,38,40-42,44-45H,14-17H2,1-13H3",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
17,17,,,241.167793596,O=C1CCCCCCCCC(=NO)CCCO1,,"InChI=1S/C13H23NO3/c15-13-10-6-4-2-1-3-5-8-12(14-16)9-7-11-17-13/h16H,1-11H2",1,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
22,22,,,308.198759376,CO[C@H]1C=C[C@@](C)(O)C=CC(=O)O[C@H](C)[C@@H](C)CCC=C1C,,"InChI=1S/C18H28O4/c1-13-7-6-8-14(2)16(21-5)9-11-18(4,20)12-10-17(19)22-15(13)3/h8-13,15-16,20H,6-7H2,1-5H3/t13-,15+,16-,18+/m0/s1",1,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
29,29,,,429.21850884,COC1C=CC(C)(O)C(SCC(N)C(=O)O)CC(=O)OC(C)C(C)CCC=C1C,,"InChI=1S/C21H35NO6S/c1-13-7-6-8-14(2)17(27-5)9-10-21(4,26)18(11-19(23)28-15(13)3)29-12-16(22)20(24)25/h8-10,13,15-18,26H,6-7,11-12,22H2,1-5H3,(H,24,25)",1,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
25,25,,,350.20932406,CCC1OC(=O)C(C)CC(C)C(=O)C(C)=CC(C)C(=O)C=CC1(C)O,,"InChI=1S/C20H30O5/c1-7-17-20(6,24)9-8-16(21)12(2)10-13(3)18(22)14(4)11-15(5)19(23)25-17/h8-10,12,14-15,17,24H,7,11H2,1-6H3",1,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
57,56,,,831.4381364100001,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O.O=P(O)(O)O,,"InChI=1S/C37H67NO13.H3O4P/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26;1-5(2,3)4/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3;(H3,1,2,3,4)",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
60,58,,,836.5245697319999,CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)C(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/t22-,23?,24+,25+,26-,27?,28?,29-,30?,32?,33+,34-,35?,36-,38?,39-,40?,41-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
53,51,,,732.4772256159999,CCC1OC(=O)[C@H](C)[C@H](OC2CC(C)(OC)C(O)C(C)O2)C(C)[C@H](OC2OC(C)CC(N(C)C)C2O)[C@@](C)(O)C[C@H](C)C(=N)C(C)[C@@H](O)[C@@]1(C)O,,"InChI=1S/C37H68N2O12/c1-14-25-37(10,45)30(41)20(4)27(38)18(2)16-35(8,44)32(51-34-28(40)24(39(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,38,40-42,44-45H,14-17H2,1-13H3/t18-,19?,20?,21?,22+,23?,24?,25?,26?,28?,29+,30+,31?,32-,34?,35-,36?,37-/m0/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
54,52,,,748.4721402359999,CCC1OC(=O)[C@H](C)[C@H](OC2CC(C)(OC)C(O)C(C)O2)C(C)[C@H](OC2OC(C)CC(N(C)C)C2O)[C@@](C)(O)C[C@H](C)C(=NO)C(C)[C@@H](O)[C@@]1(C)O,,"InChI=1S/C37H68N2O13/c1-14-25-37(10,45)30(41)20(4)27(38-46)18(2)16-35(8,44)32(52-34-28(40)24(39(11)12)15-19(3)48-34)21(5)29(22(6)33(43)50-25)51-26-17-36(9,47-13)31(42)23(7)49-26/h18-26,28-32,34,40-42,44-46H,14-17H2,1-13H3/t18-,19?,20?,21?,22+,23?,24?,25?,26?,28?,29+,30+,31?,32-,34?,35-,36?,37-/m0/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
52,50,,,717.466326584,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C,,"InChI=1S/C37H67NO12/c1-14-26-20(4)29(40)21(5)28(39)18(2)16-36(9,44)33(50-35-30(41)25(38(11)12)15-19(3)46-35)22(6)31(23(7)34(43)48-26)49-27-17-37(10,45-13)32(42)24(8)47-27/h18-27,29-33,35,40-42,44H,14-17H2,1-13H3/t18-,19-,20+,21+,22+,23-,24+,25+,26-,27+,29+,30-,31+,32+,33-,35+,36-,37-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
57,56,,,792.444211236,N#CS.[H][C@@]1(OC2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@](C)(O)[C@]([H])(O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@H]1C,,"InChI=1S/C37H67NO13.CHNS/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26;2-1-3/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3;3H/t18-,19-,20+,21+,22-,23+,24+,25-,26?,28-,29+,30-,31+,32-,34+,35-,36-,37-;/m1./s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
53,51,,,733.4612412039999,CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)C(C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)C1(C)O,,"InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23-,24+,25-,26?,28-,29+,30-,31-,32-,34?,35?,36+,37?/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
52,50,,,717.466326584,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1C,,"InChI=1S/C37H67NO12/c1-14-26-20(4)29(40)21(5)28(39)18(2)16-36(9,44)33(50-35-30(41)25(38(11)12)15-19(3)46-35)22(6)31(23(7)34(43)48-26)49-27-17-37(10,45-13)32(42)24(8)47-27/h18-27,29-33,35,40-42,44H,14-17H2,1-13H3",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
54,52,,,719.44559114,[H]C1(OC2C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC(C)(O)C(OC3([H])OC(C)CC(NC)C3O)C2C)CC(C)(OC)C(O)C(C)O1,,"InChI=1S/C36H65NO13/c1-13-24-36(10,44)29(40)19(4)26(38)17(2)15-34(8,43)31(50-33-27(39)23(37-11)14-18(3)46-33)20(5)28(21(6)32(42)48-24)49-25-16-35(9,45-12)30(41)22(7)47-25/h17-25,27-31,33,37,39-41,43-44H,13-16H2,1-12H3",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
56,54,,,749.456155824,[H]C1(OC2C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC(C)(O)C(OC3([H])OC(C)CC([N+](C)(C)[O-])C3O)C2C)CC(C)(OC)C(O)C(C)O1,,"InChI=1S/C37H67NO14/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(52-34-28(40)24(38(11,12)46)15-19(3)48-34)21(5)29(22(6)33(43)50-25)51-26-17-36(9,47-13)31(42)23(7)49-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
54,52,,,719.44559114,[H]C1(OC2C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC(C)(O)C(OC3([H])OC(C)CC(N(C)C)C3O)C2C)CC(C)(O)C(O)C(C)O1,,"InChI=1S/C36H65NO13/c1-13-24-36(10,45)29(40)19(4)26(38)17(2)15-35(9,44)31(50-33-27(39)23(37(11)12)14-18(3)46-33)20(5)28(21(6)32(42)48-24)49-25-16-34(8,43)30(41)22(7)47-25/h17-25,27-31,33,39-41,43-45H,13-16H2,1-12H3",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
60,58,,,836.5245697319999,CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)C(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/t22-,23?,24+,25+,26-,27?,28?,29-,30?,32?,33+,34-,35?,36+,38?,39-,40?,41-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
38,37,,,525.3301674639999,CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)C=C[C@]1(C)O,,"InChI=1S/C28H47NO8/c1-10-22-28(7,34)12-11-21(30)15(2)13-16(3)25(18(5)23(31)19(6)26(33)36-22)37-27-24(32)20(29(8)9)14-17(4)35-27/h11-12,15-20,22,24-25,27,32,34H,10,13-14H2,1-9H3/t15-,16+,17-,18+,19-,20+,22-,24-,25+,27+,28+/m1/s1",2,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
36,35,,,489.2726525879999,CO[C@H]1C=CCCC=CC(=O)OC([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=C[C@@H](C)[C@@H]1O,,"InChI=1S/C27H39NO7/c1-17-14-18(2)27(35-25(32)13-8-6-5-7-12-22(34-4)26(17)33)19(3)21(29)11-9-10-20-15-23(30)28-24(31)16-20/h7-8,12-14,17,19-20,22,26-27,33H,5-6,9-11,15-16H2,1-4H3,(H,28,30,31)/t17-,19-,22+,26+,27?/m1/s1",2,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
53,51,,,733.4612412039999,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](NC)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C37H67NO13/c1-14-25-37(10,44)30(41)20(4)27(39)18(2)16-36(9,46-13)32(51-34-28(40)24(38-11)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-35(8,45-12)31(42)23(7)48-26/h18-26,28-32,34,38,40-42,44H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36+,37-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
54,52,,,749.456155824,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([N+](C)(C)[O-])[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C37H67NO14/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(52-34-28(40)24(38(11,12)46)15-19(3)48-34)21(5)29(22(6)33(43)50-25)51-26-17-36(9,47-13)31(42)23(7)49-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
55,54,,,792.444211236,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O.N#CS,,"InChI=1S/C37H67NO13.CHNS/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26;2-1-3/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3;3H/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-;/m1./s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
53,51,,,733.4612412039999,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](NC)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C37H67NO13/c1-14-25-37(10,44)30(41)20(4)27(39)18(2)16-36(9,46-13)32(51-34-28(40)24(38-11)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-35(8,45-12)31(42)23(7)48-26/h18-26,28-32,34,38,40-42,44H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
55,53,,,761.456155824,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C=O)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C38H67NO14/c1-14-26-38(10,46)31(43)21(4)28(41)19(2)16-37(9,48-13)33(53-35-29(42)25(39(11)18-40)15-20(3)49-35)22(5)30(23(6)34(45)51-26)52-27-17-36(8,47-12)32(44)24(7)50-27/h18-27,29-33,35,42-44,46H,14-17H2,1-13H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
53,51,,,734.4928756800001,CCC1OC(=O)[C@H](C)C(O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](N)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C37H70N2O12/c1-14-25-37(10,45)30(41)20(4)27(38)18(2)16-35(8,44)32(51-34-28(40)24(39(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-32,34,40-42,44-45H,14-17,38H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25?,26+,27+,28-,29?,30-,31+,32-,34+,35-,36-,37-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
55,53,,,762.4877903,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=NO)C(C)C(O)C1(C)O,,"InChI=1S/C38H70N2O13/c1-15-26-38(10,45)31(42)21(4)28(39-46)19(2)17-37(9,48-14)33(53-35-29(41)25(40(11)12)16-20(3)49-35)22(5)30(23(6)34(44)51-26)52-27-18-36(8,47-13)32(43)24(7)50-27/h19-27,29-33,35,41-43,45-46H,15-18H2,1-14H3",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
55,53,,,761.4925413320002,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C(OC)C1(C)O,,"InChI=1S/C39H71NO13/c1-16-27-39(10,45)34(46-13)22(4)29(41)20(2)18-38(9,48-15)33(53-36-30(42)26(40(11)12)17-21(3)49-36)23(5)31(24(6)35(44)51-27)52-28-19-37(8,47-14)32(43)25(7)50-28/h20-28,30-34,36,42-43,45H,16-19H2,1-15H3",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
55,53,,,762.4877902999999,CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)C(C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)C(=NOC)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C38H70N2O13/c1-15-26-38(10,46)31(42)21(4)28(39-48-14)19(2)17-36(8,45)33(53-35-29(41)25(40(11)12)16-20(3)49-35)22(5)30(23(6)34(44)51-26)52-27-18-37(9,47-13)32(43)24(7)50-27/h19-27,29-33,35,41-43,45-46H,15-18H2,1-14H3/t19-,20?,21+,22?,23-,24?,25?,26-,27?,29?,30+,31-,32?,33-,35?,36-,37?,38-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
41,40,,,571.3720322759999,CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)C(C)=C[C@]1(C)O,,"InChI=1S/C30H53NO9/c1-12-22-29(7,36)14-16(2)23(32)17(3)15-30(8,37-11)26(19(5)24(33)20(6)27(35)39-22)40-28-25(34)21(31(9)10)13-18(4)38-28/h14,17-22,24-26,28,33-34,36H,12-13,15H2,1-11H3/t17-,18-,19+,20-,21+,22-,24+,25-,26-,28+,29+,30+/m1/s1",2,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
54,52,,,749.456155824,CC[C@H]1OC(=O)[C@H](CO)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C37H67NO14/c1-13-25-37(9,46)30(42)20(4)27(40)18(2)15-35(7,45)32(52-34-28(41)24(38(10)11)14-19(3)48-34)21(5)29(23(17-39)33(44)50-25)51-26-16-36(8,47-12)31(43)22(6)49-26/h18-26,28-32,34,39,41-43,45-46H,13-17H2,1-12H3/t18-,19-,20+,21+,22+,23-,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
54,52,,,751.4518193920001,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@](C)(F)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C37H66FNO13/c1-14-24-37(10,46)29(42)21(5)28(41)34(7,38)17-35(8,45)31(52-33-26(40)23(39(11)12)15-18(2)48-33)19(3)27(20(4)32(44)50-24)51-25-16-36(9,47-13)30(43)22(6)49-25/h18-27,29-31,33,40,42-43,45-46H,14-17H2,1-13H3/t18-,19+,20-,21+,22+,23+,24-,25+,26-,27+,29-,30+,31-,33+,34+,35-,36-,37-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
58,56,,,762.4877903000001,[H]C1(OC2([H])C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=NOC)C(C)CC(C)(O)C(OC3([H])OC(C)CC(N(C)C)C3O)C2C)CC(C)(OC)C(O)C(C)O1,,"InChI=1S/C38H70N2O13/c1-15-26-38(10,46)31(42)21(4)28(39-48-14)19(2)17-36(8,45)33(53-35-29(41)25(40(11)12)16-20(3)49-35)22(5)30(23(6)34(44)51-26)52-27-18-37(9,47-13)32(43)24(7)50-27/h19-27,29-33,35,41-43,45-46H,15-18H2,1-14H3",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
54,52,,,748.4721402359999,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C37H68N2O13/c1-14-25-37(10,45)30(41)20(4)27(38-46)18(2)16-35(8,44)32(52-34-28(40)24(39(11)12)15-19(3)48-34)21(5)29(22(6)33(43)50-25)51-26-17-36(9,47-13)31(42)23(7)49-26/h18-26,28-32,34,40-42,44-46H,14-17H2,1-13H3/b38-27+/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
55,53,,,762.4877902999999,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OC)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C38H70N2O13/c1-15-26-38(10,46)31(42)21(4)28(39-48-14)19(2)17-36(8,45)33(53-35-29(41)25(40(11)12)16-20(3)49-35)22(5)30(23(6)34(44)51-26)52-27-18-37(9,47-13)32(43)24(7)50-27/h19-27,29-33,35,41-43,45-46H,15-18H2,1-14H3/b39-28+/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
60,58,,,836.5245697319999,CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23?,24+,25+,26-,27?,28?,29-,30?,32?,33+,34-,35?,36-,38?,39-,40?,41-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
60,58,,,836.524569732,CCC1OC(=O)[C@H](C)C(O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29?,30+,32-,33?,34-,35+,36-,38+,39-,40-,41-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
54,52,,,747.476891268,CCC1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26?,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
62,60,,,861.5085853200001,CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)OC(CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C,,"InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)18-17-30(45)54-16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29?,32+,34+,35-,36-,37+,38-,40+,41-,42-,43-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
53,51,,,733.4612412039999,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)CC(N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24?,25-,26+,28-,29+,30-,31+,32-,34?,35-,36-,37-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
62,60,,,861.5085853200001,CCOC(=O)CCC(=O)O[C@H]1[C@H](OC2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C,,"InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)18-17-30(45)54-16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,32+,34+,35-,36-,37+,38?,40+,41-,42-,43-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
55,53,,,761.4925413320002,CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@H](C)C(=O)[C@H](C)[C@@H](OC)C1(C)O,,"InChI=1S/C39H71NO13/c1-16-27-39(10,45)34(46-13)22(4)29(41)20(2)18-38(9,48-15)33(53-36-30(42)26(40(11)12)17-21(3)49-36)23(5)31(24(6)35(44)51-27)52-28-19-37(8,47-14)32(43)25(7)50-28/h20-28,30-34,36,42-43,45H,16-19H2,1-15H3/t20-,21+,22-,23+,24+,25-,26-,27-,28-,30+,31+,32-,33-,34+,36-,37+,38+,39?/m0/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
42,41,,,589.3825969599999,CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C30H55NO10/c1-12-21-30(8,37)25(35)17(4)22(32)15(2)14-29(7,38-11)26(18(5)23(33)19(6)27(36)40-21)41-28-24(34)20(31(9)10)13-16(3)39-28/h15-21,23-26,28,33-35,37H,12-14H2,1-11H3/t15-,16-,17+,18+,19-,20+,21-,23+,24-,25-,26-,28+,29-,30-/m1/s1",2,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
53,51,,,732.4772256159998,CCC1OC(=O)[C@H](C)[C@H](OC2CC(C)(OC)C(O)C(C)O2)C(C)[C@H](OC2OC(C)CC(N(C)C)C2O)[C@@](C)(O)C[C@H](C)C(=N)C(C)[C@@H](O)[C@@]1(C)O,,"InChI=1S/C37H68N2O12/c1-14-25-37(10,45)30(41)20(4)27(38)18(2)16-35(8,44)32(51-34-28(40)24(39(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,38,40-42,44-45H,14-17H2,1-13H3/t18-,19?,20?,21?,22+,23?,24?,25?,26?,28?,29+,30+,31?,32-,34?,35-,36?,37-/m0/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
57,55,,,789.4874559519999,CCC(=O)OC1C(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)OC(C)CC1N(C)C,,"InChI=1S/C40H71NO14/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
62,60,,,861.5085853199998,CCOC(=O)CCC(=O)OC1C(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)OC(C)CC1N(C)C,,"InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)18-17-30(45)54-16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
53,51,,,733.4612412039999,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O,,"InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
54,52,,,748.4721402359999,CCC1OC(=O)[C@H](C)C(OC2OC[C@@](C)(OC)[C@@H](O)[C@@H]2C)C(C)C(OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@H](C)/C(=N/O)C(C)C(O)C1(C)O,,"InChI=1S/C37H68N2O13/c1-14-25-37(10,45)30(42)20(4)26(38-46)18(2)16-35(8,44)31(52-34-27(40)24(39(11)12)15-19(3)49-34)21(5)28(22(6)32(43)50-25)51-33-23(7)29(41)36(9,47-13)17-48-33/h18-25,27-31,33-34,40-42,44-46H,14-17H2,1-13H3/b38-26-/t18-,19+,20?,21?,22+,23-,24-,25?,27+,28?,29-,30?,31?,33?,34?,35+,36+,37?/m0/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
53,51,,,732.4772256159998,CCC1OC(=O)[C@H](C)C(OC2OC[C@@](C)(OC)[C@@H](O)[C@@H]2C)C(C)C(OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@H](C)C(=N)C(C)C(O)C1(C)O,,"InChI=1S/C37H68N2O12/c1-14-25-37(10,45)30(42)20(4)26(38)18(2)16-35(8,44)31(51-34-27(40)24(39(11)12)15-19(3)48-34)21(5)28(22(6)32(43)49-25)50-33-23(7)29(41)36(9,46-13)17-47-33/h18-25,27-31,33-34,38,40-42,44-45H,14-17H2,1-13H3/t18-,19+,20?,21?,22+,23-,24-,25?,27+,28?,29-,30?,31?,33?,34?,35+,36+,37?/m0/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
57,55,,,789.4874559520001,CCC(=O)OC1C(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)OC(C)CC1N(C)C,,"InChI=1S/C40H71NO14/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
53,51,,,732.4772256159999,CCC1OC(=O)[C@H](C)[C@H](OC2CC(C)(OC)C(O)C(C)O2)C(C)[C@H](OC2OC(C)CC(N(C)C)C2O)[C@@](C)(O)C[C@H](C)C(=N)C(C)[C@@H](O)[C@@]1(C)O,,"InChI=1S/C37H68N2O12/c1-14-25-37(10,45)30(41)20(4)27(38)18(2)16-35(8,44)32(51-34-28(40)24(39(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,38,40-42,44-45H,14-17H2,1-13H3/t18-,19?,20?,21?,22+,23?,24?,25?,26?,28?,29+,30+,31?,32-,34?,35-,36?,37-/m0/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
62,60,,,861.5085853200001,CCOC(=O)CCC(=O)OC1C(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)OC(C)CC1N(C)C,,"InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)18-17-30(45)54-16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
53,51,,,733.4612412040001,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O,,"InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
53,51,,,732.4772256159999,CCC1OC(=O)[C@H](C)C(OC2OC[C@@](C)(OC)[C@@H](O)[C@@H]2C)C(C)C(OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@H](C)C(=N)C(C)C(O)C1(C)O,,"InChI=1S/C37H68N2O12/c1-14-25-37(10,45)30(42)20(4)26(38)18(2)16-35(8,44)31(51-34-27(40)24(39(11)12)15-19(3)48-34)21(5)28(22(6)32(43)49-25)50-33-23(7)29(41)36(9,46-13)17-47-33/h18-25,27-31,33-34,38,40-42,44-45H,14-17H2,1-13H3/t18-,19+,20?,21?,22+,23-,24-,25?,27+,28?,29-,30?,31?,33?,34?,35+,36+,37?/m0/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
54,52,,,748.472140236,CCC1OC(=O)[C@H](C)C(OC2OC[C@@](C)(OC)[C@@H](O)[C@@H]2C)C(C)C(OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@H](C)/C(=N/O)C(C)C(O)C1(C)O,,"InChI=1S/C37H68N2O13/c1-14-25-37(10,45)30(42)20(4)26(38-46)18(2)16-35(8,44)31(52-34-27(40)24(39(11)12)15-19(3)49-34)21(5)28(22(6)32(43)50-25)51-33-23(7)29(41)36(9,47-13)17-48-33/h18-25,27-31,33-34,40-42,44-46H,14-17H2,1-13H3/b38-26-/t18-,19+,20?,21?,22+,23-,24-,25?,27+,28?,29-,30?,31?,33?,34?,35+,36+,37?/m0/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
62,60,,,861.5085853200001,CCOC(=O)CCC(=O)OC1C(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)OC(C)CC1N(C)C,,"InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)18-17-30(45)54-16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
57,55,,,789.4874559519999,CCC(=O)OC1C(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)OC(C)CC1N(C)C,,"InChI=1S/C40H71NO14/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
53,51,,,732.4772256159999,CCC1OC(=O)[C@H](C)C(OC2OC[C@@](C)(OC)[C@@H](O)[C@@H]2C)C(C)C(OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@H](C)C(=N)C(C)C(O)C1(C)O,,"InChI=1S/C37H68N2O12/c1-14-25-37(10,45)30(42)20(4)26(38)18(2)16-35(8,44)31(51-34-27(40)24(39(11)12)15-19(3)48-34)21(5)28(22(6)32(43)49-25)50-33-23(7)29(41)36(9,46-13)17-47-33/h18-25,27-31,33-34,38,40-42,44-45H,14-17H2,1-13H3/t18-,19+,20?,21?,22+,23-,24-,25?,27+,28?,29-,30?,31?,33?,34?,35+,36+,37?/m0/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
54,52,,,748.472140236,CCC1OC(=O)[C@H](C)C(OC2OC[C@@](C)(OC)[C@@H](O)[C@@H]2C)C(C)C(OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@H](C)C(=NO)C(C)C(O)C1(C)O,,"InChI=1S/C37H68N2O13/c1-14-25-37(10,45)30(42)20(4)26(38-46)18(2)16-35(8,44)31(52-34-27(40)24(39(11)12)15-19(3)49-34)21(5)28(22(6)32(43)50-25)51-33-23(7)29(41)36(9,47-13)17-48-33/h18-25,27-31,33-34,40-42,44-46H,14-17H2,1-13H3/t18-,19+,20?,21?,22+,23-,24-,25?,27+,28?,29-,30?,31?,33?,34?,35+,36+,37?/m0/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
60,58,,,832.482036224,COC1C(OC2C(C)CC(C)(OC)C(=O)C(C)C(OC(C)=O)C(C)C(C(C)C(C)O)OC(=O)C(C)C(OC3OC(C)CC(O)C3O)C2C)OC(C)C(OC(C)=O)C1C,,"InChI=1S/C42H72O16/c1-18-17-42(13,51-15)38(48)24(7)34(54-28(11)44)22(5)33(20(3)26(9)43)56-39(49)25(8)35(58-40-31(47)30(46)16-19(2)52-40)21(4)32(18)57-41-37(50-14)23(6)36(27(10)53-41)55-29(12)45/h18-27,30-37,40-41,43,46-47H,16-17H2,1-15H3",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
24,24,,,334.21440944,CCC1OC(=O)C(C)C(=O)C(C)=CC(C)CC(C)C(=O)C=CC1C,,"InChI=1S/C20H30O4/c1-7-18-13(3)8-9-17(21)14(4)10-12(2)11-15(5)19(22)16(6)20(23)24-18/h8-9,11-14,16,18H,7,10H2,1-6H3",1,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
36,35,,,489.2726525879999,CO[C@H]1C=CCCC=CC(=O)OC([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=C[C@@H](C)[C@@H]1O,,"InChI=1S/C27H39NO7/c1-17-14-18(2)27(35-25(32)13-8-6-5-7-12-22(34-4)26(17)33)19(3)21(29)11-9-10-20-15-23(30)28-24(31)16-20/h7-8,12-14,17,19-20,22,26-27,33H,5-6,9-11,15-16H2,1-4H3,(H,28,30,31)/t17-,19-,22+,26+,27?/m1/s1",2,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
69,67,,,992.640008812,CCOC(C)(C)ON=C1C(C)CC(C)(OC)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C)C(C)C(OC2CC(C)(OC)C(O[Si](C)(C)C)C(C)O2)C(C)C(=O)OC(CC)C(C)(O)C(O)C1C,,"InChI=1S/C49H96N2O14Si2/c1-24-36-49(13,54)41(52)31(5)38(50-65-46(9,10)57-25-2)29(3)27-47(11,55-16)42(62-45-40(63-66(18,19)20)35(51(14)15)26-30(4)58-45)32(6)39(33(7)44(53)60-36)61-37-28-48(12,56-17)43(34(8)59-37)64-67(21,22)23/h29-37,39-43,45,52,54H,24-28H2,1-23H3",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
54,52,,,747.476891268,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
50,48,,,673.3825969599999,CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)c2ccccc2)[C@](C)(OC)C[C@@H](C)C(=O)C(C)=C[C@]1(C)O,,"InChI=1S/C37H55NO10/c1-12-28-36(7,43)19-21(2)29(39)22(3)20-37(8,44-11)32(24(5)30(40)25(6)33(41)46-28)48-35-31(27(38(9)10)18-23(4)45-35)47-34(42)26-16-14-13-15-17-26/h13-17,19,22-25,27-28,31-32,35,43H,12,18,20H2,1-11H3/t22-,23-,24+,25-,27+,28-,31-,32-,35+,36+,37-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
67,65,,,951.486135624,CCC1OC(=O)C(C)C(OC2CC(C)(CC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2OC(=O)CCOC(=O)CC(S)OC(=O)O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O,,"InChI=1S/C45H77NO18S/c1-14-29-45(11,56)37(50)24(5)34(49)22(3)20-44(10,55)39(25(6)35(26(7)40(52)60-29)62-32-21-43(9,15-2)38(51)27(8)59-32)64-41-36(28(46(12)13)18-23(4)58-41)61-30(47)16-17-57-31(48)19-33(65)63-42(53)54/h22-29,32-33,35-39,41,50-51,55-56,65H,14-21H2,1-13H3,(H,53,54)",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
16,16,,,226.193280072,CC1CCCCCCCCCCCOC1=O,,"InChI=1S/C14H26O2/c1-13-11-9-7-5-3-2-4-6-8-10-12-16-14(13)15/h13H,2-12H2,1H3",1,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
54,52,,,748.4721402360001,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)/C(=N\O)C(C)C(O)C1(C)O,,"InChI=1S/C37H68N2O13/c1-14-25-37(10,45)30(41)20(4)27(38-46)18(2)16-35(8,44)32(52-34-28(40)24(39(11)12)15-19(3)48-34)21(5)29(22(6)33(43)50-25)51-26-17-36(9,47-13)31(42)23(7)49-26/h18-26,28-32,34,40-42,44-46H,14-17H2,1-13H3/b38-27+",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
53,51,,,734.49287568,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(N)C(C)C(O)C1(C)O,,"InChI=1S/C37H70N2O12/c1-14-25-37(10,45)30(41)20(4)27(38)18(2)16-35(8,44)32(51-34-28(40)24(39(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-32,34,40-42,44-45H,14-17,38H2,1-13H3",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
53,51,,,734.49287568,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](N)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C37H70N2O12/c1-14-25-37(10,45)30(41)20(4)27(38)18(2)16-35(8,44)32(51-34-28(40)24(39(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-32,34,40-42,44-45H,14-17,38H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,27+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
54,52,,,748.4721402359999,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=NO)C(C)C(O)C1(C)O,,"InChI=1S/C37H68N2O13/c1-14-25-37(10,45)30(41)20(4)27(38-46)18(2)16-35(8,44)32(52-34-28(40)24(39(11)12)15-19(3)48-34)21(5)29(22(6)33(43)50-25)51-26-17-36(9,47-13)31(42)23(7)49-26/h18-26,28-32,34,40-42,44-46H,14-17H2,1-13H3",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
52,50,,,719.44559114,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C36H65NO13/c1-13-24-36(10,45)29(40)19(4)26(38)17(2)15-35(9,44)31(50-33-27(39)23(37(11)12)14-18(3)46-33)20(5)28(21(6)32(42)48-24)49-25-16-34(8,43)30(41)22(7)47-25/h17-25,27-31,33,39-41,43-45H,13-16H2,1-12H3/t17-,18-,19+,20+,21-,22+,23+,24-,25+,27-,28+,29-,30+,31-,33+,34-,35-,36-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
54,52,,,749.456155824,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([N+](C)(C)[O-])[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@@]1(C)O,,"InChI=1S/C37H67NO14/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(52-34-28(40)24(38(11,12)46)15-19(3)48-34)21(5)29(22(6)33(43)50-25)51-26-17-36(9,47-13)31(42)23(7)49-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26-,28-,29+,30-,31+,32-,34+,35-,36-,37+/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
22,22,,,308.198759376,CO[C@H]1C=C[C@@](C)(O)C=CC(=O)O[C@H](C)[C@@H](C)CCC=C1C,,"InChI=1S/C18H28O4/c1-13-7-6-8-14(2)16(21-5)9-11-18(4,20)12-10-17(19)22-15(13)3/h8-13,15-16,20H,6-7H2,1-5H3/t13-,15+,16-,18+/m0/s1",1,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
23,23,,,328.224974124,CCCCCC1CCCCCC(O)CC(O)C(O)C=CC(=O)O1,,"InChI=1S/C18H32O5/c1-2-3-5-9-15-10-7-4-6-8-14(19)13-17(21)16(20)11-12-18(22)23-15/h11-12,14-17,19-21H,2-10,13H2,1H3",1,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
55,53,,,762.4877902999999,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=NOC)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C38H70N2O13/c1-15-26-38(10,46)31(42)21(4)28(39-48-14)19(2)17-36(8,45)33(53-35-29(41)25(40(11)12)16-20(3)49-35)22(5)30(23(6)34(44)51-26)52-27-18-37(9,47-13)32(43)24(7)50-27/h19-27,29-33,35,41-43,45-46H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
44,43,,,613.3825969599999,CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@@](C)(OC)C[C@@H](C)C(=O)C(C)=C[C@]1(C)O,,"InChI=1S/C32H55NO10/c1-13-24-31(8,38)15-17(2)25(35)18(3)16-32(9,39-12)28(20(5)26(36)21(6)29(37)42-24)43-30-27(41-22(7)34)23(33(10)11)14-19(4)40-30/h15,18-21,23-24,26-28,30,36,38H,13-14,16H2,1-12H3/t18-,19-,20+,21-,23+,24-,26+,27-,28-,30+,31+,32+/m1/s1",2,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
53,51,,,729.466326584,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)C(C)=C[C@]1(C)O,,"InChI=1S/C38H67NO12/c1-15-27-36(8,44)17-20(2)29(40)21(3)18-38(10,46-14)33(51-35-30(41)26(39(11)12)16-22(4)47-35)23(5)31(24(6)34(43)49-27)50-28-19-37(9,45-13)32(42)25(7)48-28/h17,21-28,30-33,35,41-42,44H,15-16,18-19H2,1-14H3/t21-,22-,23+,24-,25+,26+,27-,28+,30-,31+,32+,33-,35+,36+,37-,38-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
52,50,,,719.44559114,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](NC)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C36H65NO13/c1-13-24-36(10,44)29(40)19(4)26(38)17(2)15-34(8,43)31(50-33-27(39)23(37-11)14-18(3)46-33)20(5)28(21(6)32(42)48-24)49-25-16-35(9,45-12)30(41)22(7)47-25/h17-25,27-31,33,37,39-41,43-44H,13-16H2,1-12H3/t17-,18-,19+,20+,21-,22+,23+,24-,25+,27-,28+,29-,30+,31-,33+,34-,35-,36-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
55,53,,,763.471805888,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([N+](C)(C)[O-])[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C38H69NO14/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,48-14)33(53-35-29(41)25(39(11,12)46)16-20(3)49-35)22(5)30(23(6)34(44)51-26)52-27-18-36(8,47-13)32(43)24(7)50-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
60,58,,,836.5245697319999,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)/C(=N\OCOCCOC)C(C)C(O)C1(C)O,,"InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
30,30,,,433.2675672079999,CCC1OC(=O)C(C)C(O)C(C)C(O)CC(C)(O)C(C)/C(=N/O)C(C)C(O)C1(C)O,,"InChI=1S/C21H39NO8/c1-8-15-21(7,28)18(25)11(3)16(22-29)13(5)20(6,27)9-14(23)10(2)17(24)12(4)19(26)30-15/h10-15,17-18,23-25,27-29H,8-9H2,1-7H3/b22-16+",1,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
30,30,,,433.2675672079999,CCC1OC(=O)C(C)C(O)C(C)C(O)C(C)(O)CC(C)/C(=N\O)C(C)C(O)C1(C)O,,"InChI=1S/C21H39NO8/c1-8-14-21(7,28)18(25)11(3)15(22-29)10(2)9-20(6,27)17(24)12(4)16(23)13(5)19(26)30-14/h10-14,16-18,23-25,27-29H,8-9H2,1-7H3/b22-15+",1,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
15,15,,,212.177630008,O=C1CCCCCCCCCCCCO1,,InChI=1S/C13H24O2/c14-13-11-9-7-5-3-1-2-4-6-8-10-12-15-13/h1-12H2,1,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
16,16,,,226.193280072,CC1CCCCCCCCCCCOC1=O,,"InChI=1S/C14H26O2/c1-13-11-9-7-5-3-2-4-6-8-10-12-16-14(13)15/h13H,2-12H2,1H3",1,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
54,52,,,748.472140236,CCC1OC(=O)[C@H](C)[C@H](OC2CC(C)(OC)C(O)C(C)O2)C(C)[C@H](OC2OC(C)CC(N(C)C)C2O)[C@@](C)(O)C[C@H](C)/C(=N/O)C(C)[C@@H](O)[C@@]1(C)O,,"InChI=1S/C37H68N2O13/c1-14-25-37(10,45)30(41)20(4)27(38-46)18(2)16-35(8,44)32(52-34-28(40)24(39(11)12)15-19(3)48-34)21(5)29(22(6)33(43)50-25)51-26-17-36(9,47-13)31(42)23(7)49-26/h18-26,28-32,34,40-42,44-46H,14-17H2,1-13H3/b38-27-/t18-,19?,20?,21?,22+,23?,24?,25?,26?,28?,29+,30+,31?,32-,34?,35-,36?,37-/m0/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
60,58,,,836.524569732,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)/C(=N\OCOCCOC)C(C)C(O)C1(C)O,,"InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
17,17,,,241.167793596,O=C1CCCCCCCC/C(=N\O)CCCO1,,"InChI=1S/C13H23NO3/c15-13-10-6-4-2-1-3-5-8-12(14-16)9-7-11-17-13/h16H,1-11H2/b14-12+",1,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
56,54,,,775.4718058880001,CCC(=O)OC1C(N(C)C)CC(C)O[C@H]1O[C@H]1[C@H](C)[C@@H](O[C@H]2CC(OC)[C@@H](O)C(C)O2)[C@H](C)C(=O)O[C@@H](CC)[C@](C)(O)[C@@H](O)[C@H](C)C(=O)[C@@H](C)C[C@]1(C)O,,"InChI=1S/C39H69NO14/c1-14-27-39(10,47)34(44)21(5)30(42)19(3)18-38(9,46)35(54-37-33(52-28(41)15-2)25(40(11)12)16-20(4)49-37)22(6)32(23(7)36(45)51-27)53-29-17-26(48-13)31(43)24(8)50-29/h19-27,29,31-35,37,43-44,46-47H,14-18H2,1-13H3/t19-,20?,21+,22+,23-,24?,25?,26?,27-,29-,31-,32+,33?,34-,35-,37-,38-,39-/m0/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
67,65,,,951.486135624,CCC1OC(=O)C(C)C(OC2CC(C)(CC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2OC(=O)CCOC(=O)CC(S)OC(=O)O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O,,"InChI=1S/C45H77NO18S/c1-14-29-45(11,56)37(50)24(5)34(49)22(3)20-44(10,55)39(25(6)35(26(7)40(52)60-29)62-32-21-43(9,15-2)38(51)27(8)59-32)64-41-36(28(46(12)13)18-23(4)58-41)61-30(47)16-17-57-31(48)19-33(65)63-42(53)54/h22-29,32-33,35-39,41,50-51,55-56,65H,14-21H2,1-13H3,(H,53,54)",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
62,60,,,861.5085853200001,CCC(=O)OCCC(=O)O[C@H]1C(O[C@@H]2[C@@H](C)[C@H](OC3C[C@](C)(OC)[C@H](O)[C@@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)CC2(C)O)O[C@H](C)C[C@@H]1N(C)C,,"InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)17-18-54-30(45)16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27-,28+,29-,32?,34+,35-,36-,37-,38-,40?,41?,42+,43-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
53,51,,,735.4405057600001,CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2OC(O)CC(C)(OC)C2O)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)C(O)[C@]1(C)O,,"InChI=1S/C36H65NO14/c1-13-23-36(9,45)28(41)19(4)25(39)17(2)15-34(7,44)30(51-32-26(40)22(37(10)11)14-18(3)47-32)20(5)27(21(6)31(43)48-23)50-33-29(42)35(8,46-12)16-24(38)49-33/h17-24,26-30,32-33,38,40-42,44-45H,13-16H2,1-12H3/t17-,18?,19+,20+,21-,22?,23-,24?,26?,27+,28?,29?,30-,32?,33?,34-,35?,36-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
54,52,,,747.476891268,CCC1OC(=O)CC(C)(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C(O)C1(C)O,,"InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(43)22(4)29(41)20(2)17-37(9,47-14)33(51-34-30(42)25(39(11)12)16-21(3)48-34)23(5)35(7,18-27(40)50-26)52-28-19-36(8,46-13)32(44)24(6)49-28/h20-26,28,30-34,42-45H,15-19H2,1-14H3",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
70,68,,,978.6243587480002,[H][C@@]1(O[C@H]2C[C@@](C)(OC)[C@@H](O[Si](C)(C)C)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=NOC(C)(C)OC)[C@H](C)C[C@@](C)(OC)[C@]([H])(O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O[Si](C)(C)C)[C@H]1C,,"InChI=1S/C48H94N2O14Si2/c1-24-35-48(12,53)40(51)30(4)37(49-64-45(8,9)54-15)28(2)26-46(10,55-16)41(61-44-39(62-65(18,19)20)34(50(13)14)25-29(3)57-44)31(5)38(32(6)43(52)59-35)60-36-27-47(11,56-17)42(33(7)58-36)63-66(21,22)23/h28-36,38-42,44,51,53H,24-27H2,1-23H3/t28-,29-,30+,31+,32-,33+,34+,35-,36+,38+,39-,40-,41-,42+,44+,46-,47-,48-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
71,69,,,992.6400088120002,[H][C@@]1(O[C@H]2C[C@@](C)(OC)[C@@H](O[Si](C)(C)C)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=NOC(C)(C)OCC)[C@H](C)C[C@@](C)(OC)[C@]([H])(O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O[Si](C)(C)C)[C@H]1C,,"InChI=1S/C49H96N2O14Si2/c1-24-36-49(13,54)41(52)31(5)38(50-65-46(9,10)57-25-2)29(3)27-47(11,55-16)42(62-45-40(63-66(18,19)20)35(51(14)15)26-30(4)58-45)32(6)39(33(7)44(53)60-36)61-37-28-48(12,56-17)43(34(8)59-37)64-67(21,22)23/h29-37,39-43,45,52,54H,24-28H2,1-23H3/t29-,30-,31+,32+,33-,34+,35+,36-,37+,39+,40-,41-,42-,43+,45+,47-,48-,49-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
60,58,,,836.5245697319999,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
22,22,,,308.198759376,COC1C=CC(C)(O)C=CC(=O)OC(C)C(C)CCC=C1C,,"InChI=1S/C18H28O4/c1-13-7-6-8-14(2)16(21-5)9-11-18(4,20)12-10-17(19)22-15(13)3/h8-13,15-16,20H,6-7H2,1-5H3",1,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
68,66,,,733.4612412040002,[H][C@@]1(O[C@@]2([H])[C@]([H])(C)[C@]([H])(O[C@]3([H])O[C@@]([H])(C)C[C@@]([H])(N(C)C)[C@]3([H])O)[C@](C)(O)C[C@@]([H])(C)C(=O)[C@]([H])(C)[C@]([H])(O)[C@](C)(O)[C@@]([H])(CC)OC(=O)[C@@]2([H])C)C[C@](C)(OC)[C@@]([H])(O)[C@]([H])(C)O1,,"InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19+,20+,21+,22+,23+,24-,25-,26-,28+,29+,30+,31+,32+,34+,35-,36+,37-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
60,58,,,836.524569732,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N/OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31-/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
55,53,,,733.461241204,[H][C@]1(O[C@H]2[C@H](C)[C@@H](O[C@]3([H])O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,,"InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
64,62,,,861.5085853200001,[H][C@]1(O[C@H]2[C@H](C)[C@@H](O[C@]3([H])O[C@H](C)C[C@H](N(C)C)[C@H]3OC(=O)CCC(=O)OCC)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,,"InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)18-17-30(45)54-16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,32+,34+,35-,36-,37+,38-,40+,41-,42-,43-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
63,61,,,836.524569732,[H][C@]1(O[C@@]2([H])[C@H](C)[C@@H](O[C@]3([H])O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,,"InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
57,56,,,792.444211236,N#CS.[H][C@@]1(O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@](C)(O)[C@]([H])(O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@H]1C,,"InChI=1S/C37H67NO13.CHNS/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26;2-1-3/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3;3H/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-;/m1./s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
55,54,,,792.4442112359999,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O.N#CS,,"InChI=1S/C37H67NO13.CHNS/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26;2-1-3/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3;3H",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
53,51,,,734.4928756799999,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@H](N)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C37H70N2O12/c1-14-25-37(10,45)30(41)20(4)27(38)18(2)16-35(8,44)32(51-34-28(40)24(39(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-32,34,40-42,44-45H,14-17,38H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,27+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
54,52,,,748.472140236,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=NO)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C37H68N2O13/c1-14-25-37(10,45)30(41)20(4)27(38-46)18(2)16-35(8,44)32(52-34-28(40)24(39(11)12)15-19(3)48-34)21(5)29(22(6)33(43)50-25)51-26-17-36(9,47-13)31(42)23(7)49-26/h18-26,28-32,34,40-42,44-46H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
57,55,,,789.4874559520001,CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C,,"InChI=1S/C40H71NO14/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3/t20-,21-,22+,23+,24-,25+,26+,27-,29+,31+,32-,33-,34+,35-,37+,38-,39-,40-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
30,30,,,441.21850884,CC(=O)NC(CSC1CC(=O)OC(C)C(C)CCC=C(C)C(O)CC=C1C)C(=O)O,,"InChI=1S/C22H35NO6S/c1-13-7-6-8-14(2)19(25)10-9-15(3)20(11-21(26)29-16(13)4)30-12-18(22(27)28)23-17(5)24/h8-9,13,16,18-20,25H,6-7,10-12H2,1-5H3,(H,23,24)(H,27,28)",1,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
54,52,,,733.461241204,[H][C@]1(O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@H](N(C)C)[C@H]1O,,"InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34-,35-,36-,37-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
32,32,,,471.2290735239999,CO[C@H]1C=C[C@@](C)(O)[C@H](SCC(NC(C)=O)C(=O)O)CC(=O)O[C@H](C)[C@@H](C)CCC=C1C,,"InChI=1S/C23H37NO7S/c1-14-8-7-9-15(2)19(30-6)10-11-23(5,29)20(12-21(26)31-16(14)3)32-13-18(22(27)28)24-17(4)25/h9-11,14,16,18-20,29H,7-8,12-13H2,1-6H3,(H,24,25)(H,27,28)/t14-,16+,18?,19-,20+,23+/m0/s1",1,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
58,56,,,762.4877903000001,[H][C@]1(O[C@@]2([H])[C@H](C)[C@@H](O[C@]3([H])O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(O)C[C@@H](C)/C(=N\OC)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]2C)C[C@@](C)(OC)[C@@H](O)[C@H](C)O1,,"InChI=1S/C38H70N2O13/c1-15-26-38(10,46)31(42)21(4)28(39-48-14)19(2)17-36(8,45)33(53-35-29(41)25(40(11)12)16-20(3)49-35)22(5)30(23(6)34(44)51-26)52-27-18-37(9,47-13)32(43)24(7)50-27/h19-27,29-33,35,41-43,45-46H,15-18H2,1-14H3/b39-28+/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
60,58,,,836.5245697319998,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)/C(=N\OCOCCOC)C(C)C(O)C1(C)O,,"InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
54,52,,,747.476891268,CCC1OC(=O)CC(C)(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C(O)C1(C)O,,"InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(43)22(4)29(41)20(2)17-37(9,47-14)33(51-34-30(42)25(39(11)12)16-21(3)48-34)23(5)35(7,18-27(40)50-26)52-28-19-36(8,46-13)32(44)24(6)49-28/h20-26,28,30-34,42-45H,15-19H2,1-14H3",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
53,51,,,732.4772256159998,CCC1OC(=O)[C@H](C)C(OC2OC[C@@](C)(OC)[C@@H](O)[C@@H]2C)C(C)C(OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@H](C)C(=N)C(C)C(O)C1(C)O,,"InChI=1S/C37H68N2O12/c1-14-25-37(10,45)30(42)20(4)26(38)18(2)16-35(8,44)31(51-34-27(40)24(39(11)12)15-19(3)48-34)21(5)28(22(6)32(43)49-25)50-33-23(7)29(41)36(9,46-13)17-47-33/h18-25,27-31,33-34,38,40-42,44-45H,14-17H2,1-13H3/t18-,19+,20?,21?,22+,23-,24-,25?,27+,28?,29-,30?,31?,33?,34?,35+,36+,37?/m0/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
53,51,,,733.4612412039999,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)CC(N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24?,25-,26+,28-,29+,30-,31+,32-,34?,35-,36-,37-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
54,52,,,747.4768912679998,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
54,52,,,747.476891268,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
53,51,,,733.4612412040001,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
57,55,,,789.4874559519999,CCC(=O)OC1C(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)OC(C)CC1N(C)C,,"InChI=1S/C40H71NO14/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
53,51,,,732.4772256159998,CCC1OC(=O)[C@H](C)[C@H](OC2CC(C)(OC)C(O)C(C)O2)C(C)[C@H](OC2OC(C)CC(N(C)C)C2O)[C@@](C)(O)C[C@H](C)C(=N)C(C)[C@@H](O)[C@@]1(C)O,,"InChI=1S/C37H68N2O12/c1-14-25-37(10,45)30(41)20(4)27(38)18(2)16-35(8,44)32(51-34-28(40)24(39(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,38,40-42,44-45H,14-17H2,1-13H3/t18-,19?,20?,21?,22+,23?,24?,25?,26?,28?,29+,30+,31?,32-,34?,35-,36?,37-/m0/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
62,60,,,861.5085853199998,CCOC(=O)CCC(=O)OC1C(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)OC(C)CC1N(C)C,,"InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)18-17-30(45)54-16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
53,51,,,733.4612412039999,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O,,"InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
69,67,,,992.640008812,CCOC(C)(C)O/N=C1/[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O[Si](C)(C)C)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O[Si](C)(C)C)[C@H](C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H]1C,,"InChI=1S/C49H96N2O14Si2/c1-24-36-49(13,54)41(52)31(5)38(50-65-46(9,10)57-25-2)29(3)27-47(11,55-16)42(62-45-40(63-66(18,19)20)35(51(14)15)26-30(4)58-45)32(6)39(33(7)44(53)60-36)61-37-28-48(12,56-17)43(34(8)59-37)64-67(21,22)23/h29-37,39-43,45,52,54H,24-28H2,1-23H3/b50-38-/t29-,30-,31+,32+,33-,34+,35+,36-,37+,39+,40-,41-,42-,43+,45+,47-,48-,49-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
59,57,,,822.5089196680001,CC[C@@H]1OC(=O)[C@H](C)[C@H](OC2CC(C)(OC)C(O)C(C)O2)[C@@H](C)[C@H](OC2OC(C)CC(NC)C2O)[C@](C)(O)C[C@H](C)C(=NOCOCCOC)[C@H](C)[C@@H](O)C1(C)O,,"InChI=1S/C40H74N2O15/c1-14-28-40(10,48)33(44)23(4)30(42-52-20-51-16-15-49-12)21(2)18-38(8,47)35(57-37-31(43)27(41-11)17-22(3)53-37)24(5)32(25(6)36(46)55-28)56-29-19-39(9,50-13)34(45)26(7)54-29/h21-29,31-35,37,41,43-45,47-48H,14-20H2,1-13H3/t21-,22?,23-,24+,25+,26?,27?,28-,29?,31?,32+,33+,34?,35-,37?,38+,39?,40?/m0/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
55,53,,,762.4877903,CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)C(=NO)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C38H70N2O13/c1-15-26-38(10,45)31(42)21(4)28(39-46)19(2)17-37(9,48-14)33(53-35-29(41)25(40(11)12)16-20(3)49-35)22(5)30(23(6)34(44)51-26)52-27-18-36(8,47-13)32(43)24(7)50-27/h19-27,29-33,35,41-43,45-46H,15-18H2,1-14H3/t19-,20?,21+,22+,23-,24?,25?,26-,27?,29?,30+,31-,32?,33-,35?,36?,37-,38-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
27,27,,,380.219888744,C=C1C=C(C)[C@H](CC)OC(=O)[C@H](C)C(=O)C(O)(CO)CC(OC)=C[C@@H](C)C1,,"InChI=1S/C21H32O6/c1-7-18-15(4)9-13(2)8-14(3)10-17(26-6)11-21(25,12-22)19(23)16(5)20(24)27-18/h9-10,14,16,18,22,25H,2,7-8,11-12H2,1,3-6H3/t14-,16+,18-,21?/m0/s1",1,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
54,52,,,747.4768912679999,CCC1OC(=O)CC(C)(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C(O)C1(C)O,,"InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(43)22(4)29(41)20(2)17-37(9,47-14)33(51-34-30(42)25(39(11)12)16-21(3)48-34)23(5)35(7,18-27(40)50-26)52-28-19-36(8,46-13)32(44)24(6)49-28/h20-26,28,30-34,42-45H,15-19H2,1-14H3",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
54,52,,,748.4721402359999,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](NC)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C37H68N2O13/c1-14-25-37(10,44)30(41)20(4)27(39-45)18(2)16-36(9,47-13)32(52-34-28(40)24(38-11)15-19(3)48-34)21(5)29(22(6)33(43)50-25)51-26-17-35(8,46-12)31(42)23(7)49-26/h18-26,28-32,34,38,40-42,44-45H,14-17H2,1-13H3/b39-27+/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
55,53,,,762.4877902999999,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N/O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C38H70N2O13/c1-15-26-38(10,45)31(42)21(4)28(39-46)19(2)17-37(9,48-14)33(53-35-29(41)25(40(11)12)16-20(3)49-35)22(5)30(23(6)34(44)51-26)52-27-18-36(8,47-13)32(43)24(7)50-27/h19-27,29-33,35,41-43,45-46H,15-18H2,1-14H3/b39-28-/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
55,53,,,762.4877902999999,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C38H70N2O13/c1-15-26-38(10,45)31(42)21(4)28(39-46)19(2)17-37(9,48-14)33(53-35-29(41)25(40(11)12)16-20(3)49-35)22(5)30(23(6)34(44)51-26)52-27-18-36(8,47-13)32(43)24(7)50-27/h19-27,29-33,35,41-43,45-46H,15-18H2,1-14H3/b39-28+/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
53,51,,,729.4663265840002,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)C(C)=C[C@]1(C)O,,"InChI=1S/C38H67NO12/c1-15-27-36(8,44)17-20(2)29(40)21(3)18-38(10,46-14)33(51-35-30(41)26(39(11)12)16-22(4)47-35)23(5)31(24(6)34(43)49-27)50-28-19-37(9,45-13)32(42)25(7)48-28/h17,21-28,30-33,35,41-42,44H,15-16,18-19H2,1-14H3/t21-,22-,23+,24-,25+,26+,27-,28+,30-,31+,32+,33-,35+,36+,37-,38-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
50,48,,,673.38259696,CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)c2ccccc2)[C@](C)(OC)C[C@@H](C)C(=O)C(C)=C[C@]1(C)O,,"InChI=1S/C37H55NO10/c1-12-28-36(7,43)19-21(2)29(39)22(3)20-37(8,44-11)32(24(5)30(40)25(6)33(41)46-28)48-35-31(27(38(9)10)18-23(4)45-35)47-34(42)26-16-14-13-15-17-26/h13-17,19,22-25,27-28,31-32,35,43H,12,18,20H2,1-11H3/t22-,23-,24+,25-,27+,28-,31-,32-,35+,36+,37-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
60,58,,,836.5245697319998,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)/C(=N\OCOCCOC)C(C)C(O)C1(C)O,,"InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
17,17,,,241.167793596,O=C1CCCCCCCC/C(=N\O)CCCO1,,"InChI=1S/C13H23NO3/c15-13-10-6-4-2-1-3-5-8-12(14-16)9-7-11-17-13/h16H,1-11H2/b14-12+",1,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
54,52,,,748.4721402359999,CCC1OC(=O)[C@H](C)[C@H](OC2CC(C)(OC)C(O)C(C)O2)C(C)[C@H](OC2OC(C)CC(N(C)C)C2O)[C@@](C)(O)C[C@H](C)/C(=N/O)C(C)[C@@H](O)[C@@]1(C)O,,"InChI=1S/C37H68N2O13/c1-14-25-37(10,45)30(41)20(4)27(38-46)18(2)16-35(8,44)32(52-34-28(40)24(39(11)12)15-19(3)48-34)21(5)29(22(6)33(43)50-25)51-26-17-36(9,47-13)31(42)23(7)49-26/h18-26,28-32,34,40-42,44-46H,14-17H2,1-13H3/b38-27-/t18-,19?,20?,21?,22+,23?,24?,25?,26?,28?,29+,30+,31?,32-,34?,35-,36?,37-/m0/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
54,52,,,747.4768912679998,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
53,51,,,733.4612412039999,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)CC(N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24?,25-,26+,28-,29+,30-,31+,32-,34?,35-,36-,37-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
54,52,,,747.4768912679998,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
52,50,,,719.4455911399998,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](NC)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C36H65NO13/c1-13-24-36(10,44)29(40)19(4)26(38)17(2)15-34(8,43)31(50-33-27(39)23(37-11)14-18(3)46-33)20(5)28(21(6)32(42)48-24)49-25-16-35(9,45-12)30(41)22(7)47-25/h17-25,27-31,33,37,39-41,43-44H,13-16H2,1-12H3/t17-,18-,19+,20+,21-,22+,23+,24-,25+,27-,28+,29-,30+,31-,33+,34-,35-,36-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
55,53,,,761.4925413319997,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](OC)[C@]1(C)O,,"InChI=1S/C39H71NO13/c1-16-27-39(10,45)34(46-13)22(4)29(41)20(2)18-38(9,48-15)33(53-36-30(42)26(40(11)12)17-21(3)49-36)23(5)31(24(6)35(44)51-27)52-28-19-37(8,47-14)32(43)25(7)50-28/h20-28,30-34,36,42-43,45H,16-19H2,1-15H3/t20-,21-,22+,23+,24-,25+,26+,27-,28+,30-,31+,32+,33-,34-,36+,37-,38-,39-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
54,52,,,748.4721402359999,CCC1OC(=O)[C@H](C)C(OC2OC[C@@](C)(OC)[C@@H](O)[C@@H]2C)C(C)C(OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@H](C)/C(=N/O)C(C)C(O)C1(C)O,,"InChI=1S/C37H68N2O13/c1-14-25-37(10,45)30(42)20(4)26(38-46)18(2)16-35(8,44)31(52-34-27(40)24(39(11)12)15-19(3)49-34)21(5)28(22(6)32(43)50-25)51-33-23(7)29(41)36(9,47-13)17-48-33/h18-25,27-31,33-34,40-42,44-46H,14-17H2,1-13H3/b38-26-/t18-,19+,20?,21?,22+,23-,24-,25?,27+,28?,29-,30?,31?,33?,34?,35+,36+,37?/m0/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
53,51,,,732.4772256159998,CCC1OC(=O)[C@H](C)C(OC2OC[C@@](C)(OC)[C@@H](O)[C@@H]2C)C(C)C(OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@H](C)C(=N)C(C)C(O)C1(C)O,,"InChI=1S/C37H68N2O12/c1-14-25-37(10,45)30(42)20(4)26(38)18(2)16-35(8,44)31(51-34-27(40)24(39(11)12)15-19(3)48-34)21(5)28(22(6)32(43)49-25)50-33-23(7)29(41)36(9,46-13)17-47-33/h18-25,27-31,33-34,38,40-42,44-45H,14-17H2,1-13H3/t18-,19+,20?,21?,22+,23-,24-,25?,27+,28?,29-,30?,31?,33?,34?,35+,36+,37?/m0/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
57,55,,,789.4874559519999,CCC(=O)OC1C(O[C@@H]2C(C)[C@H](OC3CC(C)(OC)[C@H](O)[C@@H](C)O3)[C@@H](C)C(=O)OC(CC)C(C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@]2(C)O)OC(C)CC1N(C)C,,"InChI=1S/C40H71NO14/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3/t20-,21?,22+,23?,24-,25-,26?,27?,29?,31+,32?,33-,34-,35-,37?,38+,39?,40?/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
80,79,,,1019.712036152,CCCCCCCCCCCCCCCCCC(=O)[O-].[H][C@]1(C)[C@]([H])(OC2OC(O)CC(C)(OC)C2O)[C@@]([H])(C)C(=O)O[C@]([H])(CC)[C@@](C)(O)[C@]([H])(O)[C@@]([H])(C)C(=O)[C@]([H])(C)C[C@@](C)(O)[C@]1([H])OC1OC(C)CC([NH+](C)C)C1O,,"InChI=1S/C36H65NO14.C18H36O2/c1-13-23-36(9,45)28(41)19(4)25(39)17(2)15-34(7,44)30(51-32-26(40)22(37(10)11)14-18(3)47-32)20(5)27(21(6)31(43)48-23)50-33-29(42)35(8,46-12)16-24(38)49-33;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h17-24,26-30,32-33,38,40-42,44-45H,13-16H2,1-12H3;2-17H2,1H3,(H,19,20)/t17-,18?,19+,20+,21-,22?,23-,24?,26?,27+,28-,29?,30-,32?,33?,34-,35?,36-;/m1./s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
54,52,,,748.4721402359999,CC[C@H]1OC(=O)[C@H](C)[C@H](OC2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@@H](C)[C@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)C(C)(O)C[C@H](C)/C(=N/O)C(C)[C@@H](O)[C@@]1(C)O,,"InChI=1S/C37H68N2O13/c1-14-25-37(10,45)30(41)20(4)27(38-46)18(2)16-35(8,44)32(52-34-28(40)24(39(11)12)15-19(3)48-34)21(5)29(22(6)33(43)50-25)51-26-17-36(9,47-13)31(42)23(7)49-26/h18-26,28-32,34,40-42,44-46H,14-17H2,1-13H3/b38-27-/t18-,19+,20?,21+,22+,23+,24-,25+,26?,28+,29+,30+,31+,32-,34?,35?,36-,37-/m0/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
53,51,,,732.4772256159998,CC[C@H]1OC(=O)[C@H](C)[C@H](OC2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@@H](C)[C@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)C(C)(O)C[C@H](C)C(=N)C(C)[C@@H](O)[C@@]1(C)O,,"InChI=1S/C37H68N2O12/c1-14-25-37(10,45)30(41)20(4)27(38)18(2)16-35(8,44)32(51-34-28(40)24(39(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,38,40-42,44-45H,14-17H2,1-13H3/t18-,19+,20?,21+,22+,23+,24-,25+,26?,28+,29+,30+,31+,32-,34?,35?,36-,37-/m0/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
53,51,,,733.4612412039999,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O,,"InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
54,52,,,748.4721402359999,CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)C(C)(O)C[C@@H](C)/C(=N/O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C37H68N2O13/c1-14-25-37(10,45)30(41)20(4)27(38-46)18(2)16-35(8,44)32(52-34-28(40)24(39(11)12)15-19(3)48-34)21(5)29(22(6)33(43)50-25)51-26-17-36(9,47-13)31(42)23(7)49-26/h18-26,28-32,34,40-42,44-46H,14-17H2,1-13H3/b38-27-/t18-,19-,20+,21+,22-,23-,24+,25-,26?,28-,29+,30-,31-,32-,34?,35?,36+,37-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
62,60,,,861.5085853200001,CCC(=O)OCCC(=O)O[C@H]1C(O[C@@H]2[C@@H](C)[C@H](OC3C[C@](C)(OC)[C@H](O)[C@@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)CC2(C)O)O[C@H](C)C[C@@H]1N(C)C,,"InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)17-18-54-30(45)16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27-,28+,29-,32?,34+,35-,36-,37-,38-,40?,41?,42+,43-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
73,72,,,1055.642636264,CCC(=O)O[C@H]1C(O[C@@H]2[C@@H](C)[C@H](OC3C[C@](C)(OC)[C@H](O)[C@@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)CC2(C)O)O[C@H](C)C[C@@H]1N(C)C.CCCCCCCCCCCCOS(=O)(=O)O,,"InChI=1S/C40H71NO14.C12H26O4S/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3;2-12H2,1H3,(H,13,14,15)/t20-,21-,22+,23+,24-,25-,26+,27-,29?,31+,32-,33-,34-,35-,37?,38?,39+,40-;/m1./s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
62,60,,,861.5085853199998,CCOC(=O)CCC(=O)O[C@H]1C(OC2[C@@H](C)[C@H](O[C@H]3CC(C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C,,"InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)18-17-30(45)54-16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,32+,34+,35-,36-,37+,38?,40?,41-,42?,43-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
60,58,,,836.5245697319998,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
56,54,,,775.4718058879998,CCC(=O)OC1C(N(C)C)CC(C)O[C@H]1O[C@H]1[C@H](C)[C@@H](O[C@H]2CC(OC)[C@@H](O)C(C)O2)[C@H](C)C(=O)O[C@@H](CC)[C@](C)(O)[C@@H](O)[C@H](C)C(=O)[C@@H](C)C[C@]1(C)O,,"InChI=1S/C39H69NO14/c1-14-27-39(10,47)34(44)21(5)30(42)19(3)18-38(9,46)35(54-37-33(52-28(41)15-2)25(40(11)12)16-20(4)49-37)22(6)32(23(7)36(45)51-27)53-29-17-26(48-13)31(43)24(8)50-29/h19-27,29,31-35,37,43-44,46-47H,14-18H2,1-13H3/t19-,20?,21+,22+,23-,24?,25?,26?,27-,29-,31-,32+,33?,34-,35-,37-,38-,39-/m0/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
53,52,,,751.4718058879998,CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C(C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@@](C)(O)C[C@H](C)C(=O)[C@@H](C)[C@H](O)[C@@]1(C)O.O,,"InChI=1S/C37H67NO13.H2O/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26;/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3;1H2/t18-,19-,20+,21?,22-,23-,24+,25-,26-,28-,29+,30-,31-,32-,34+,35-,36+,37-;/m0./s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
62,60,,,861.5085853200001,CCOC(=O)CCC(=O)OC1C(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)OC(C)CC1N(C)C,,"InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)18-17-30(45)54-16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
53,51,,,733.4612412040001,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2CC(C)(OC)[C@@H](O)[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(N(C)C)C2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19?,20+,21+,22-,23-,24?,25-,26+,28?,29+,30-,31+,32-,34+,35-,36?,37-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
73,72,,,1055.6426362640002,CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C.CCCCCCCCCCCCOS(=O)(=O)O,,"InChI=1S/C40H71NO14.C12H26O4S/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3;2-12H2,1H3,(H,13,14,15)/t20-,21-,22+,23+,24-,25+,26+,27-,29+,31+,32-,33-,34+,35-,37+,38-,39-,40-;/m1./s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
54,52,,,747.476891268,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
60,58,,,836.524569732,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
53,51,,,733.4612412039999,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
62,60,,,861.5085853200001,CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C,,"InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)18-17-30(45)54-16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,32+,34+,35-,36-,37+,38-,40+,41-,42-,43-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
73,72,,,1055.6426362640002,CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C.CCCCCCCCCCCCOS(=O)(=O)O,,"InChI=1S/C40H71NO14.C12H26O4S/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3;2-12H2,1H3,(H,13,14,15)/t20-,21-,22+,23+,24-,25+,26+,27-,29+,31+,32-,33-,34+,35-,37+,38-,39-,40-;/m1./s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
54,52,,,747.476891268,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
60,58,,,836.524569732,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
53,51,,,733.4612412039999,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,,"InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
62,60,,,861.5085853200001,CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C,,"InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)18-17-30(45)54-16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,32+,34+,35-,36-,37+,38-,40+,41-,42-,43-/m1/s1",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
60,58,,,832.482036224,COC1C(OC2C(C)CC(C)(OC)C(=O)C(C)C(OC(C)=O)C(C)C(C(C)C(C)O)OC(=O)C(C)C(OC3OC(C)CC(O)C3O)C2C)OC(C)C(OC(C)=O)C1C,,"InChI=1S/C42H72O16/c1-18-17-42(13,51-15)38(48)24(7)34(54-28(11)44)22(5)33(20(3)26(9)43)56-39(49)25(8)35(58-40-31(47)30(46)16-19(2)52-40)21(4)32(18)57-41-37(50-14)23(6)36(27(10)53-41)55-29(12)45/h18-27,30-37,40-41,43,46-47H,16-17H2,1-15H3",3,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
36,35,,,489.272652588,CO[C@H]1/C=C/CC/C=C/C(=O)OC([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)/C(C)=C\[C@@H](C)[C@@H]1O,,"InChI=1S/C27H39NO7/c1-17-14-18(2)27(35-25(32)13-8-6-5-7-12-22(34-4)26(17)33)19(3)21(29)11-9-10-20-15-23(30)28-24(31)16-20/h7-8,12-14,17,19-20,22,26-27,33H,5-6,9-11,15-16H2,1-4H3,(H,28,30,31)/b12-7+,13-8+,18-14-/t17-,19-,22+,26+,27?/m1/s1",2,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
32,32,,,471.229073524,CO[C@H]1/C=C/[C@@](C)(O)[C@H](SCC(NC(C)=O)C(=O)O)CC(=O)O[C@H](C)[C@@H](C)CC/C=C/1C,,"InChI=1S/C23H37NO7S/c1-14-8-7-9-15(2)19(30-6)10-11-23(5,29)20(12-21(26)31-16(14)3)32-13-18(22(27)28)24-17(4)25/h9-11,14,16,18-20,29H,7-8,12-13H2,1-6H3,(H,24,25)(H,27,28)/b11-10+,15-9+/t14-,16+,18?,19-,20+,23+/m0/s1",1,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
25,25,,,350.20932406,CCC1OC(=O)C(C)CC(C)C(=O)/C(C)=C/C(C)C(=O)/C=C/C1(C)O,,"InChI=1S/C20H30O5/c1-7-17-20(6,24)9-8-16(21)12(2)10-13(3)18(22)14(4)11-15(5)19(23)25-17/h8-10,12,14-15,17,24H,7,11H2,1-6H3/b9-8+,13-10+",1,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
29,29,,,429.21850884,COC1/C=C/C(C)(O)C(SCC(N)C(=O)O)CC(=O)OC(C)C(C)CC/C=C/1C,,"InChI=1S/C21H35NO6S/c1-13-7-6-8-14(2)17(27-5)9-10-21(4,26)18(11-19(23)28-15(13)3)29-12-16(22)20(24)25/h8-10,13,15-18,26H,6-7,11-12,22H2,1-5H3,(H,24,25)/b10-9+,14-8+",1,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
30,30,,,441.21850884,CC(=O)NC(CSC1CC(=O)OC(C)C(C)CC/C=C(\C)C(O)C/C=C/1C)C(=O)O,,"InChI=1S/C22H35NO6S/c1-13-7-6-8-14(2)19(25)10-9-15(3)20(11-21(26)29-16(13)4)30-12-18(22(27)28)23-17(5)24/h8-9,13,16,18-20,25H,6-7,10-12H2,1-5H3,(H,23,24)(H,27,28)/b14-8+,15-9+",1,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
24,24,,,334.21440944,CCC1OC(=O)C(C)C(=O)/C(C)=C/C(C)CC(C)C(=O)/C=C/C1C,,"InChI=1S/C20H30O4/c1-7-18-13(3)8-9-17(21)14(4)10-12(2)11-15(5)19(22)16(6)20(23)24-18/h8-9,11-14,16,18H,7,10H2,1-6H3/b9-8+,15-11+",1,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
22,22,,,308.198759376,CO[C@H]1/C=C/[C@@](C)(O)/C=C/C(=O)O[C@H](C)[C@@H](C)CC/C=C/1C,,"InChI=1S/C18H28O4/c1-13-7-6-8-14(2)16(21-5)9-11-18(4,20)12-10-17(19)22-15(13)3/h8-13,15-16,20H,6-7H2,1-5H3/b11-9+,12-10+,14-8+/t13-,15+,16-,18+/m0/s1",1,,{'C': 13},通过桥环和纯碳筛选,False
|
||||
|
||||
|
@@ -1,224 +1,216 @@
|
||||
num_bonds,num_atoms,_original_file,_batch_id,mol_weight,smiles,_source_file,inchi,num_rings,_ring_size
|
||||
18,18,,,254.188194692,O=C1CCCCCCCCCCC(=O)OCCC1,,InChI=1S/C15H26O3/c16-14-10-7-5-3-1-2-4-6-8-12-15(17)18-13-9-11-14/h1-13H2,1,
|
||||
50,48,,,689.4350264559998,COC1CC(OC2C(C)C(=O)OC(C)C(C)C(O)C(C)C(=O)CCOCC(C)C(OC3OC(C)CC(N(C)C)C3O)C2C)OC(C)C1O,,"InChI=1S/C35H63NO12/c1-17-16-43-13-12-26(37)20(4)29(38)19(3)23(7)46-34(41)22(6)33(47-28-15-27(42-11)30(39)24(8)45-28)21(5)32(17)48-35-31(40)25(36(9)10)14-18(2)44-35/h17-25,27-33,35,38-40H,12-16H2,1-11H3",3,
|
||||
19,19,,,269.199093724,O=C1CCCCCCCCCC/C(=N\O)CCCO1,,"InChI=1S/C15H27NO3/c17-15-12-8-6-4-2-1-3-5-7-10-14(16-18)11-9-13-19-15/h18H,1-13H2/b16-14+",1,
|
||||
50,48,,,689.4350264560001,COC1CC(OC2C(C)C(=O)OC(C)C(C)C(O)C(C)C(=O)CCOCC(C)C(OC3OC(C)CC(N(C)C)C3O)C2C)OC(C)C1O,,"InChI=1S/C35H63NO12/c1-17-16-43-13-12-26(37)20(4)29(38)19(3)23(7)46-34(41)22(6)33(47-28-15-27(42-11)30(39)24(8)45-28)21(5)32(17)48-35-31(40)25(36(9)10)14-18(2)44-35/h17-25,27-33,35,38-40H,12-16H2,1-11H3",3,
|
||||
17,17,,,240.208930136,O=C1CCCCCCCCCCCCCCO1,,InChI=1S/C15H28O2/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-15/h1-14H2,1,
|
||||
18,18,,,254.2245802,CC1CCCCCCCCCCCCCOC1=O,,"InChI=1S/C16H30O2/c1-15-13-11-9-7-5-3-2-4-6-8-10-12-14-18-16(15)17/h15H,2-14H2,1H3",1,
|
||||
18,18,,,254.188194692,O=C1CCCCCCCCCCC(=O)OCCC1,,InChI=1S/C15H26O3/c16-14-10-7-5-3-1-2-4-6-8-12-15(17)18-13-9-11-14/h1-13H2,1,
|
||||
18,18,,,256.203844756,O=C1CCCCCCCCCCC(O)CCCO1,,"InChI=1S/C15H28O3/c16-14-10-7-5-3-1-2-4-6-8-12-15(17)18-13-9-11-14/h14,16H,1-13H2",1,
|
||||
17,17,,,240.208930136,O=C1CCCCCCCCCCCCCCO1,,InChI=1S/C15H28O2/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-15/h1-14H2,1,
|
||||
18,18,,,256.203844756,O=C1CCCCCCCCCCC(O)CCCO1,,"InChI=1S/C15H28O3/c16-14-10-7-5-3-1-2-4-6-8-12-15(17)18-13-9-11-14/h14,16H,1-13H2",1,
|
||||
18,18,,,254.188194692,O=C1CCCCCCCCCCC(=O)OCCC1,,InChI=1S/C15H26O3/c16-14-10-7-5-3-1-2-4-6-8-12-15(17)18-13-9-11-14/h1-13H2,1,
|
||||
18,18,,,254.2245802,CC1CCCCCCCCCCCCCOC1=O,,"InChI=1S/C16H30O2/c1-15-13-11-9-7-5-3-2-4-6-8-10-12-14-18-16(15)17/h15H,2-14H2,1H3",1,
|
||||
50,48,,,689.4350264559998,COC1CC(OC2C(C)C(=O)OC(C)C(C)C(O)C(C)C(=O)CCOCC(C)C(OC3OC(C)CC(N(C)C)C3O)C2C)OC(C)C1O,,"InChI=1S/C35H63NO12/c1-17-16-43-13-12-26(37)20(4)29(38)19(3)23(7)46-34(41)22(6)33(47-28-15-27(42-11)30(39)24(8)45-28)21(5)32(17)48-35-31(40)25(36(9)10)14-18(2)44-35/h17-25,27-33,35,38-40H,12-16H2,1-11H3",3,
|
||||
19,19,,,269.199093724,O=C1CCCCCCCCCCC(=NO)CCCO1,,"InChI=1S/C15H27NO3/c17-15-12-8-6-4-2-1-3-5-7-10-14(16-18)11-9-13-19-15/h18H,1-13H2",1,
|
||||
18,18,,,256.203844756,O=C1CCCCCCCCCCCC(O)CCO1,,"InChI=1S/C15H28O3/c16-14-10-8-6-4-2-1-3-5-7-9-11-15(17)18-13-12-14/h14,16H,1-13H2",1,
|
||||
46,45,,,622.408083436,[H][C@]1([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC(=O)C(OC)=CC(C)=C[C@@H](C)[C@@H](O)[C@@H](C)CC(C)=CC=C[C@@H]1OC,,"InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/t22-,23+,24-,25-,26-,27+,28-,30-,31+,32+,33+,35+/m0/s1",2,
|
||||
65,62,,,884.5245697320001,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)C=CC=CC[C@@H](C)OC(=O)C[C@H]1OC(C)=O,,"InChI=1S/C45H76N2O15/c1-25-22-31(20-21-48)41(62-44-39(51)38(47(10)11)40(28(4)58-44)61-37-24-45(7,53)43(52)29(5)57-37)42(54-12)34(59-30(6)49)23-35(50)55-26(2)16-14-13-15-17-33(25)60-36-19-18-32(46(8)9)27(3)56-36/h13-15,17,21,25-29,31-34,36-44,51-53H,16,18-20,22-24H2,1-12H3/t25-,26-,27-,28-,29+,31+,32+,33+,34-,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-/m1/s1",4,
|
||||
60,58,,,827.4667205080001,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1OC(C)=O,,"InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1",3,
|
||||
69,67,,,966.542935826,O=P(O)(O)O.[H][C@@]1(O[C@H]2[C@@H](CCN3C[C@H](C)C[C@H](C)C3)C[C@@H](C)C(=O)C=CC(C)=C[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@@H]2C)O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,,"InChI=1S/C46H80N2O13.H3O4P/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45;1-5(2,3)4/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3;(H3,1,2,3,4)/t26-,27+,28-,29+,30-,31-,32+,33-,35-,36-,38+,39-,40-,41-,42-,43-,44-,45+,46-;/m1./s1",4,
|
||||
87,85,,,1191.603667476,O=C(O)[C@@H](O)[C@@H](O)C(=O)O.[H][C@]1(O[C@H]2[C@H](N(C)C)[C@@H](O)[C@]([H])(O[C@H]3[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@H](CO[C@@H]4O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]4OC)[C@@H](CC)OC(=O)C[C@@H](OC(C)=O)[C@@H]3C)O[C@@H]2C)C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O1,,"InChI=1S/C53H87NO19.C4H6O6/c1-16-38-36(26-65-52-49(64-15)48(63-14)44(60)31(7)67-52)22-28(4)17-18-37(57)29(5)23-35(19-20-55)46(30(6)39(69-34(10)56)24-41(59)70-38)73-51-45(61)43(54(12)13)47(32(8)68-51)72-42-25-53(11,62)50(33(9)66-42)71-40(58)21-27(2)3;5-1(3(7)8)2(6)4(9)10/h17-18,20,22,27,29-33,35-36,38-39,42-52,60-62H,16,19,21,23-26H2,1-15H3;1-2,5-6H,(H,7,8)(H,9,10)/t29-,30+,31-,32-,33+,35+,36-,38-,39-,42+,43-,44-,45-,46-,47-,48-,49-,50+,51+,52-,53-;1-,2+/m1./s1",4,
|
||||
59,57,,,813.4510704440002,CCC(=O)O[C@@H]1CC(=O)O[C@H](C)CC=CC=C[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC,,"InChI=1S/C41H67NO15/c1-11-30(45)54-29-21-32(47)51-24(4)16-14-13-15-17-28(44)23(3)20-27(18-19-43)37(38(29)50-10)57-40-35(48)34(42(8)9)36(25(5)53-40)56-33-22-41(7,49)39(26(6)52-33)55-31(46)12-2/h13-15,17,19,23-29,33-40,44,48-49H,11-12,16,18,20-22H2,1-10H3/t23-,24-,25-,26+,27+,28+,29-,33+,34-,35-,36-,37+,38+,39+,40+,41-/m1/s1",3,
|
||||
62,59,,,842.5140050480001,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)C=CC=CC[C@@H](C)OC(=O)C[C@H]1O,,"InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/t24-,25-,26-,27-,28+,29+,30+,31-,32+,34+,35+,36-,37-,38-,39+,40+,41+,42+,43-/m1/s1",4,
|
||||
45,44,,,622.408083436,COC1=CC(C)=C[C@@H](C)[C@@H](O)[C@@H](C)CC(C)=CC=C[C@H](OC)C([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC1=O,,"InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/t22-,23+,24-,25-,26-,27+,28-,30-,31+,32+,33?,35+/m0/s1",2,
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||||
59,57,,,813.4510704440002,CCC(=O)O[C@@H]1[C@@H](C)O[C@H](O[C@@H]2[C@@H](N(C)C)[C@H](O)[C@@H](O[C@@H]3[C@H](CC=O)C[C@H](C)[C@H](O)C=CC=CC[C@H](C)OC(=O)C[C@@H](OC(=O)CC)[C@H]3OC)O[C@H]2C)C[C@]1(C)O,,"InChI=1S/C41H67NO15/c1-11-30(45)54-29-21-32(47)51-24(4)16-14-13-15-17-28(44)23(3)20-27(18-19-43)37(38(29)50-10)57-40-35(48)34(42(8)9)36(25(5)53-40)56-33-22-41(7,49)39(26(6)52-33)55-31(46)12-2/h13-15,17,19,23-29,33-40,44,48-49H,11-12,16,18,20-22H2,1-10H3/t23-,24-,25-,26+,27+,28+,29+,33+,34-,35-,36-,37+,38+,39+,40+,41-/m0/s1",3,
|
||||
76,73,,,1041.5872295640002,CC[C@H]1OC(=O)C[C@@H](OC(C)=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,,"InChI=1S/C53H87NO19/c1-16-38-36(26-65-52-49(64-15)48(63-14)44(60)31(7)67-52)22-28(4)17-18-37(57)29(5)23-35(19-20-55)46(30(6)39(69-34(10)56)24-41(59)70-38)73-51-45(61)43(54(12)13)47(32(8)68-51)72-42-25-53(11,62)50(33(9)66-42)71-40(58)21-27(2)3/h17-18,20,22,27,29-33,35-36,38-39,42-52,60-62H,16,19,21,23-26H2,1-15H3/t29-,30+,31-,32-,33+,35+,36-,38-,39-,42+,43-,44-,45-,46-,47-,48-,49-,50+,51+,52-,53-/m1/s1",4,
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||||
55,52,,,733.5241162319999,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](OC2O[C@@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CCN2CCCCC2)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CN1CCCCC1,,"InChI=1S/C41H71N3O8/c1-8-35-32(26-44-20-13-10-14-21-44)23-27(2)15-16-33(45)28(3)24-31(17-22-43-18-11-9-12-19-43)40(29(4)34(46)25-36(47)51-35)52-41-39(49)37(42(6)7)38(48)30(5)50-41/h15-16,23,28-32,34-35,37-41,46,48-49H,8-14,17-22,24-26H2,1-7H3/t28-,29+,30+,31+,32-,34-,35-,37+,38-,39+,40-,41?/m1/s1",4,
|
||||
64,61,,,868.56604062,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](OC2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@H](C)C[C@H](C)C2)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,,"InChI=1S/C46H80N2O13/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3/t26-,27+,28-,29+,30-,31-,32+,33-,35-,36-,38+,39-,40-,41-,42-,43-,44-,45?,46-/m1/s1",4,
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||||
65,62,,,884.5245697319999,CO[C@@H]1[C@@H](OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(N(C)C)C2O)[C@@H](CC=O)C[C@@H](C)[C@@H](OC2CCC(N(C)C)C(C)O2)C=CC=CC[C@@H](C)OC(=O)C[C@H]1OC(C)=O,,"InChI=1S/C45H76N2O15/c1-25-22-31(20-21-48)41(62-44-39(51)38(47(10)11)40(28(4)58-44)61-37-24-45(7,53)43(52)29(5)57-37)42(54-12)34(59-30(6)49)23-35(50)55-26(2)16-14-13-15-17-33(25)60-36-19-18-32(46(8)9)27(3)56-36/h13-15,17,21,25-29,31-34,36-44,51-53H,16,18-20,22-24H2,1-12H3/t25-,26-,27?,28?,29?,31+,32?,33+,34-,36?,37?,38?,39?,40?,41+,42+,43?,44?,45?/m1/s1",4,
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||||
64,61,,,868.56604062,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](OC2OC(C)C(O)C(N(C)C)C2O)[C@@H](CCN2C[C@H](C)C[C@H](C)C2)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1COC1OC(C)C(O)C(OC)C1OC,,"InChI=1S/C46H80N2O13/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3/t26-,27+,28-,29+,30?,31?,32+,33-,35-,36-,38?,39?,40?,41?,42-,43?,44?,45?,46?/m1/s1",4,
|
||||
76,74,,,1065.5355879160004,CC[C@@H]1OC(=O)C[C@H](O)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@H]1O[C@@H](C)[C@H](O)[C@H](OC)[C@@H]1OC.O=C(O)[C@H](O)[C@@H](O)C(=O)O,,"InChI=1S/C46H77NO17.C4H6O6/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35;5-1(3(7)8)2(6)4(9)10/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3;1-2,5-6H,(H,7,8)(H,9,10)/t24-,25-,26+,27-,28+,29+,30-,32+,33+,35+,36-,37+,38-,39-,40-,41+,42+,43+,44+,45+,46-;1-,2-/m11/s1",4,
|
||||
62,59,,,842.5140050480002,CO[C@@H]1[C@@H](OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(N(C)C)C2O)[C@@H](CC=O)C[C@@H](C)[C@@H](OC2CCC(N(C)C)C(C)O2)C=CC=CC[C@@H](C)OC(=O)C[C@H]1O,,"InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/t24-,25-,26?,27?,28?,29+,30?,31-,32+,34?,35?,36?,37?,38?,39+,40+,41?,42?,43?/m1/s1",4,
|
||||
27,27,,,384.2148033639999,CC1CCCCCCCCCC(OC(=O)CCC(=O)O)C(O)C=CC(=O)O1,,"InChI=1S/C20H32O7/c1-15-9-7-5-3-2-4-6-8-10-17(16(21)11-13-19(24)26-15)27-20(25)14-12-18(22)23/h11,13,15-17,21H,2-10,12,14H2,1H3,(H,22,23)",1,
|
||||
27,27,,,382.1991533,CC1CCCCCCCCCC(OC(=O)CCC(=O)O)C(=O)C=CC(=O)O1,,"InChI=1S/C20H30O7/c1-15-9-7-5-3-2-4-6-8-10-17(16(21)11-13-19(24)26-15)27-20(25)14-12-18(22)23/h11,13,15,17H,2-10,12,14H2,1H3,(H,22,23)",1,
|
||||
59,57,,,785.456155824,[H]C1(OC2C(C)OC([H])(OC3C(CC=O)CC(C)C(O)C=CC=CCC(C)OC(=O)CC(O)C3OC)C(O)C2N(C)C)CC(C)(O)C(OC(=O)CC(C)C)C(C)O1,,"InChI=1S/C40H67NO14/c1-22(2)18-30(45)53-38-26(6)51-32(21-40(38,7)48)54-35-25(5)52-39(34(47)33(35)41(8)9)55-36-27(16-17-42)19-23(3)28(43)15-13-11-12-14-24(4)50-31(46)20-29(44)37(36)49-10/h11-13,15,17,22-29,32-39,43-44,47-48H,14,16,18-21H2,1-10H3",3,
|
||||
78,76,,,1065.5355879160004,O=C(O)C(O)C(O)C(=O)O.[H]C1(OC2C(C)OC([H])(OC3C(CC=O)CC(C)C(=O)C=CC(C)=CC(COC4OC(C)C(O)C(OC)C4OC)C(CC)OC(=O)CC(O)C3C)C(O)C2N(C)C)CC(C)(O)C(O)C(C)O1,,"InChI=1S/C46H77NO17.C4H6O6/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35;5-1(3(7)8)2(6)4(9)10/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3;1-2,5-6H,(H,7,8)(H,9,10)",4,
|
||||
51,49,,,701.3986409479999,COC1C(O)CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C(N(C)C)C1O,,"InChI=1S/C35H59NO13/c1-19-16-23(14-15-37)31(32(44-8)25(39)17-26(40)45-20(2)12-10-9-11-13-24(19)38)49-34-29(41)28(36(6)7)30(21(3)47-34)48-27-18-35(5,43)33(42)22(4)46-27/h9-11,13,15,19-25,27-34,38-39,41-43H,12,14,16-18H2,1-8H3",3,
|
||||
21,21,,,300.19367399600003,CC1OC(=O)C=CC(O)C(O)CCCCCCCCC1O,,"InChI=1S/C16H28O5/c1-12-13(17)8-6-4-2-3-5-7-9-14(18)15(19)10-11-16(20)21-12/h10-15,17-19H,2-9H2,1H3",1,
|
||||
44,44,,,604.3975187519999,[H]C1(C(C)C(O)C(C)C(=O)C=CC(C)C(O)C(C)C)OC(=O)C(OC)=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC1OC,,"InChI=1S/C35H56O8/c1-20(2)31(37)23(5)15-16-28(36)26(8)33(39)27(9)34-29(41-10)14-12-13-21(3)17-24(6)32(38)25(7)18-22(4)19-30(42-11)35(40)43-34/h12-16,18-20,23-27,29,31-34,37-39H,17H2,1-11H3",1,
|
||||
51,50,,,690.397912676,[H]C1(C(C)C(O)C(C)C2(O)CC(OC(=O)C=CC(=O)O)C(C)C(CC)O2)OC(=O)C(C)=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC1OC,,"InChI=1S/C38H58O11/c1-11-29-26(7)31(47-33(41)16-15-32(39)40)20-38(45,49-29)28(9)35(43)27(8)36-30(46-10)14-12-13-21(2)17-23(4)34(42)24(5)18-22(3)19-25(6)37(44)48-36/h12-16,18-19,23-24,26-31,34-36,42-43,45H,11,17,20H2,1-10H3,(H,39,40)",2,
|
||||
60,58,,,799.4718058880001,[H]C1(OC2C(C)OC([H])(OC3C(CC=O)CC(C)C(O)C=CC=CCC(C)OC(=O)CC(O)C3OC)C(O)C2N(C)C)CC(C)(O)C(OC(=O)CCCCC)C(C)O1,,"InChI=1S/C41H69NO14/c1-10-11-13-18-31(46)54-39-27(5)52-33(23-41(39,6)49)55-36-26(4)53-40(35(48)34(36)42(7)8)56-37-28(19-20-43)21-24(2)29(44)17-15-12-14-16-25(3)51-32(47)22-30(45)38(37)50-9/h12,14-15,17,20,24-30,33-40,44-45,48-49H,10-11,13,16,18-19,21-23H2,1-9H3",3,
|
||||
59,57,,,776.471077616,[H]C1(OC2CC(O)C(O)C(C)O2)CC(O)(C(C)C(O)C(C)C2([H])OC(=O)C(OC)=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC2OC)OC(C=CC=CC)C1C,,"InChI=1S/C43H68O12/c1-12-13-14-17-33-28(6)36(53-37-22-32(44)40(47)31(9)52-37)23-43(49,55-33)30(8)39(46)29(7)41-34(50-10)18-15-16-24(2)19-26(4)38(45)27(5)20-25(3)21-35(51-11)42(48)54-41/h12-18,20-21,26-34,36-41,44-47,49H,19,22-23H2,1-11H3",3,
|
||||
51,50,,,704.4135627400001,COC1C=CC=C(C)CC(C)C(O)C(C)C=C(C)C=C(C)C(=O)OC1C(C)C(O)C(C)C1(O)CC(OC(=O)C=CC(=O)O)C(C)C(C(C)C)O1,,"InChI=1S/C39H60O11/c1-21(2)36-27(8)31(48-33(42)16-15-32(40)41)20-39(46,50-36)29(10)35(44)28(9)37-30(47-11)14-12-13-22(3)17-24(5)34(43)25(6)18-23(4)19-26(7)38(45)49-37/h12-16,18-19,21,24-25,27-31,34-37,43-44,46H,17,20H2,1-11H3,(H,40,41)",2,
|
||||
35,34,,,491.270544412,CC1=CCC(C(C)=Cc2csc(C)n2)OC(=O)CC(O)C(C)(C)C(=O)C(C)C(O)C(C)CCC1,,"InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3",2,
|
||||
60,58,,,815.44559114,COC1=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC(OC)C(C(C)C(O)C(C)C2(O)CC(OC(=O)C=CC(=O)NC3=C(O)CCC3=O)C(C)C(C(C)C)O2)OC1=O,,"InChI=1S/C44H65NO13/c1-23(2)41-28(7)35(56-37(49)18-17-36(48)45-38-31(46)15-16-32(38)47)22-44(53,58-41)30(9)40(51)29(8)42-33(54-10)14-12-13-24(3)19-26(5)39(50)27(6)20-25(4)21-34(55-11)43(52)57-42/h12-14,17-18,20-21,23,26-30,33,35,39-42,46,50-51,53H,15-16,19,22H2,1-11H3,(H,45,48)",3,
|
||||
61,59,,,813.451070444,[H]C1(OC2C(C)OC([H])(OC3C(CC=O)CC(C)C(O)C=CC=CCC(C)OC(=O)CC(OC(C)=O)C3OC)C(O)C2N(C)C)CC(C)(O)C(OC(=O)CCC)C(C)O1,,"InChI=1S/C41H67NO15/c1-11-15-31(46)55-39-26(5)52-33(22-41(39,7)49)56-36-25(4)53-40(35(48)34(36)42(8)9)57-37-28(18-19-43)20-23(2)29(45)17-14-12-13-16-24(3)51-32(47)21-30(38(37)50-10)54-27(6)44/h12-14,17,19,23-26,28-30,33-40,45,48-49H,11,15-16,18,20-22H2,1-10H3",3,
|
||||
58,56,,,771.44050576,[H]C1(OC2C(C)OC([H])(OC3C(CC=O)CC(C)C(O)C=CC=CCC(C)OC(=O)CC(O)C3OC)C(O)C2N(C)C)CC(C)(O)C(OC(=O)CCC)C(C)O1,,"InChI=1S/C39H65NO14/c1-10-14-29(44)52-37-25(5)50-31(21-39(37,6)47)53-34-24(4)51-38(33(46)32(34)40(7)8)54-35-26(17-18-41)19-22(2)27(42)16-13-11-12-15-23(3)49-30(45)20-28(43)36(35)48-9/h11-13,16,18,22-28,31-38,42-43,46-47H,10,14-15,17,19-21H2,1-9H3",3,
|
||||
69,67,,,966.5429358260002,O=P(O)(O)O.[H]C1(OC2C(CCN3CC(C)CC(C)C3)CC(C)C(=O)C=CC(C)=CC(COC3OC(C)C(O)C(OC)C3OC)C(CC)OC(=O)CC(O)C2C)OC(C)C(O)C(N(C)C)C1O,,"InChI=1S/C46H80N2O13.H3O4P/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45;1-5(2,3)4/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3;(H3,1,2,3,4)",4,
|
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64,61,,,868.5660406200001,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)C(CCN2C[C@H](C)C[C@H](C)C2)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,,"InChI=1S/C46H80N2O13/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3/t26-,27+,28-,29+,30-,31-,32?,33-,35-,36-,38+,39-,40-,41-,42-,43-,44-,45+,46-/m1/s1",4,
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50,49,,,690.3979126759999,CC[C@H]1O[C@@](O)([C@@H](C)[C@H](O)[C@H](C)C2OC(=O)C(C)=CC(C)=C[C@@H](C)[C@@H](O)[C@@H](C)CC(C)=CC=C[C@@H]2OC)C[C@@H](OC(=O)C=CC(=O)O)[C@H]1C,,"InChI=1S/C38H58O11/c1-11-29-26(7)31(47-33(41)16-15-32(39)40)20-38(45,49-29)28(9)35(43)27(8)36-30(46-10)14-12-13-21(2)17-23(4)34(42)24(5)18-22(3)19-25(6)37(44)48-36/h12-16,18-19,23-24,26-31,34-36,42-43,45H,11,17,20H2,1-10H3,(H,39,40)/t23-,24+,26-,27-,28-,29+,30-,31+,34-,35+,36?,38+/m0/s1",2,
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58,56,,,799.4718058880001,CCCCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@@H](O)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)O,,"InChI=1S/C41H69NO14/c1-10-11-13-18-31(46)54-39-27(5)52-33(23-41(39,6)49)55-36-26(4)53-40(35(48)34(36)42(7)8)56-37-28(19-20-43)21-24(2)29(44)17-15-12-14-16-25(3)51-32(47)22-30(45)38(37)50-9/h12,14-15,17,20,24-30,33-40,44-45,48-49H,10-11,13,16,18-19,21-23H2,1-9H3/t24-,25-,26-,27+,28+,29+,30-,33+,34-,35-,36-,37+,38+,39+,40+,41-/m1/s1",3,
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59,57,,,813.4510704439999,CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@@H](OC(C)=O)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)O,,"InChI=1S/C41H67NO15/c1-11-15-31(46)55-39-26(5)52-33(22-41(39,7)49)56-36-25(4)53-40(35(48)34(36)42(8)9)57-37-28(18-19-43)20-23(2)29(45)17-14-12-13-16-24(3)51-32(47)21-30(38(37)50-10)54-27(6)44/h12-14,17,19,23-26,28-30,33-40,45,48-49H,11,15-16,18,20-22H2,1-10H3/t23-,24-,25-,26+,28+,29+,30-,33+,34-,35-,36-,37+,38+,39+,40+,41-/m1/s1",3,
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27,27,,,384.214803364,C[C@@H]1CCCCCCCCC[C@H](OC(=O)CCC(=O)O)[C@H](O)C=CC(=O)O1,,"InChI=1S/C20H32O7/c1-15-9-7-5-3-2-4-6-8-10-17(16(21)11-13-19(24)26-15)27-20(25)14-12-18(22)23/h11,13,15-17,21H,2-10,12,14H2,1H3,(H,22,23)/t15-,16-,17+/m1/s1",1,
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85,83,,,1191.603667476,CC[C@H]1OC(=O)C[C@@H](OC(C)=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC.O=C(O)[C@H](O)[C@@H](O)C(=O)O,,"InChI=1S/C53H87NO19.C4H6O6/c1-16-38-36(26-65-52-49(64-15)48(63-14)44(60)31(7)67-52)22-28(4)17-18-37(57)29(5)23-35(19-20-55)46(30(6)39(69-34(10)56)24-41(59)70-38)73-51-45(61)43(54(12)13)47(32(8)68-51)72-42-25-53(11,62)50(33(9)66-42)71-40(58)21-27(2)3;5-1(3(7)8)2(6)4(9)10/h17-18,20,22,27,29-33,35-36,38-39,42-52,60-62H,16,19,21,23-26H2,1-15H3;1-2,5-6H,(H,7,8)(H,9,10)/t29-,30+,31-,32-,33+,35+,36-,38-,39-,42+,43-,44-,45-,46-,47-,48-,49-,50+,51+,52-,53-;1-,2-/m11/s1",4,
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21,21,,,300.19367399600003,C[C@H]1OC(=O)C=C[C@@H](O)[C@@H](O)CCCCCCCC[C@@H]1O,,"InChI=1S/C16H28O5/c1-12-13(17)8-6-4-2-3-5-7-9-14(18)15(19)10-11-16(20)21-12/h10-15,17-19H,2-9H2,1H3/t12-,13+,14+,15-/m1/s1",1,
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27,27,,,382.1991533,C[C@@H]1CCCCCCCCC[C@H](OC(=O)CCC(=O)O)C(=O)C=CC(=O)O1,,"InChI=1S/C20H30O7/c1-15-9-7-5-3-2-4-6-8-10-17(16(21)11-13-19(24)26-15)27-20(25)14-12-18(22)23/h11,13,15,17H,2-10,12,14H2,1H3,(H,22,23)/t15-,17+/m1/s1",1,
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55,52,,,733.5241162320001,CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCCC2)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CN1CCCCC1,,"InChI=1S/C41H71N3O8/c1-8-35-32(26-44-20-13-10-14-21-44)23-27(2)15-16-33(45)28(3)24-31(17-22-43-18-11-9-12-19-43)40(29(4)34(46)25-36(47)51-35)52-41-39(49)37(42(6)7)38(48)30(5)50-41/h15-16,23,28-32,34-35,37-41,46,48-49H,8-14,17-22,24-26H2,1-7H3/t28-,29+,30-,31+,32-,34?,35-,37+,38-,39-,40-,41+/m1/s1",4,
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51,49,,,698.4353608040001,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@@H]2CC[C@H](N(C)C)[C@@H](C)O2)C=CC=CC[C@@H](C)OC(=O)C[C@H]1O,,"InChI=1S/C36H62N2O11/c1-21-19-25(17-18-39)34(49-36-33(43)31(38(7)8)32(42)24(4)47-36)35(44-9)27(40)20-29(41)45-22(2)13-11-10-12-14-28(21)48-30-16-15-26(37(5)6)23(3)46-30/h10-12,14,18,21-28,30-36,40,42-43H,13,15-17,19-20H2,1-9H3/t21-,22-,23-,24-,25+,26+,27-,28+,30-,31+,32-,33-,34+,35+,36+/m1/s1",3,
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71,69,,,1013.4960452100004,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)C(CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC.O=P(O)(O)O,,"InChI=1S/C46H77NO17.H3O4P/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35;1-5(2,3)4/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3;(H3,1,2,3,4)/t24-,25+,26-,27-,28+,29?,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-;/m1./s1",4,
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51,49,,,701.3986409479999,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1O,,"InChI=1S/C35H59NO13/c1-19-16-23(14-15-37)31(32(44-8)25(39)17-26(40)45-20(2)12-10-9-11-13-24(19)38)49-34-29(41)28(36(6)7)30(21(3)47-34)48-27-18-35(5,43)33(42)22(4)46-27/h9-11,13,15,19-25,27-34,38-39,41-43H,12,14,16-18H2,1-8H3/t19-,20-,21-,22+,23+,24+,25-,27+,28-,29-,30-,31+,32+,33+,34+,35-/m1/s1",3,
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60,58,,,815.4455911400001,COC1=CC(C)=C[C@@H](C)[C@@H](O)[C@@H](C)CC(C)=CC=C[C@H](OC)C([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](OC(=O)C=CC(=O)NC3=C(O)CCC3=O)[C@H](C)[C@@H](C(C)C)O2)OC1=O,,"InChI=1S/C44H65NO13/c1-23(2)41-28(7)35(56-37(49)18-17-36(48)45-38-31(46)15-16-32(38)47)22-44(53,58-41)30(9)40(51)29(8)42-33(54-10)14-12-13-24(3)19-26(5)39(50)27(6)20-25(4)21-34(55-11)43(52)57-42/h12-14,17-18,20-21,23,26-30,33,35,39-42,46,50-51,53H,15-16,19,22H2,1-11H3,(H,45,48)/t26-,27+,28-,29-,30-,33-,35+,39-,40+,41+,42?,44+/m0/s1",3,
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52,51,,,720.4084773600002,COC1=CC(C)=C[C@@H](C)[C@@H](O)[C@@H](C)CC(C)=CC=C[C@H](OC)C([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](OC(=O)C=CC(=O)O)[C@H](C)[C@@H](C(C)C)O2)OC1=O,,"InChI=1S/C39H60O12/c1-21(2)36-26(7)31(49-33(42)16-15-32(40)41)20-39(46,51-36)28(9)35(44)27(8)37-29(47-10)14-12-13-22(3)17-24(5)34(43)25(6)18-23(4)19-30(48-11)38(45)50-37/h12-16,18-19,21,24-29,31,34-37,43-44,46H,17,20H2,1-11H3,(H,40,41)/t24-,25+,26-,27-,28-,29-,31+,34-,35+,36+,37?,39+/m0/s1",2,
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51,49,,,698.4353608040001,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)C=CC=CC[C@@H](C)OC(=O)C[C@H]1O,,"InChI=1S/C36H62N2O11/c1-21-19-25(17-18-39)34(49-36-33(43)31(38(7)8)32(42)24(4)47-36)35(44-9)27(40)20-29(41)45-22(2)13-11-10-12-14-28(21)48-30-16-15-26(37(5)6)23(3)46-30/h10-12,14,18,21-28,30-36,40,42-43H,13,15-17,19-20H2,1-9H3/t21-,22-,23-,24-,25+,26+,27-,28+,30+,31+,32-,33-,34+,35+,36+/m1/s1",3,
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51,49,,,698.4353608040001,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](OC2CC[C@H](N(C)C)[C@@H](C)O2)C=CC=CC[C@@H](C)OC(=O)C[C@H]1O,,"InChI=1S/C36H62N2O11/c1-21-19-25(17-18-39)34(49-36-33(43)31(38(7)8)32(42)24(4)47-36)35(44-9)27(40)20-29(41)45-22(2)13-11-10-12-14-28(21)48-30-16-15-26(37(5)6)23(3)46-30/h10-12,14,18,21-28,30-36,40,42-43H,13,15-17,19-20H2,1-9H3/t21-,22-,23-,24-,25+,26+,27-,28+,30?,31+,32-,33-,34+,35+,36+/m1/s1",3,
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62,59,,,842.5140050480002,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3CC(C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)C=CC=CC[C@@H](C)OC(=O)C[C@H]1O,,"InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/t24-,25-,26-,27-,28+,29+,30+,31-,32+,34+,35+,36-,37-,38-,39+,40+,41+,42+,43?/m1/s1",4,
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60,58,,,827.4667205080001,COC1C(OC(C)=O)CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(OC(=O)CC(C)C)C(O)C(C)O2)C(N(C)C)C1O,,"InChI=1S/C42H69NO15/c1-23(2)19-33(48)58-42(8)22-34(53-27(6)40(42)50)56-37-26(5)54-41(36(49)35(37)43(9)10)57-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-32(47)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3",3,
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43,42,,,597.3512968319998,CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(O)C(N(C)C)C2O)C(CC=O)CC(C)C(=O)C=CC(C)=CC1CO,,"InChI=1S/C31H51NO10/c1-8-25-22(16-34)13-17(2)9-10-23(35)18(3)14-21(11-12-33)30(19(4)24(36)15-26(37)41-25)42-31-29(39)27(32(6)7)28(38)20(5)40-31/h9-10,12-13,18-22,24-25,27-31,34,36,38-39H,8,11,14-16H2,1-7H3",2,
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73,69,,,984.6133847360002,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCCC2)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,,"InChI=1S/C51H88N2O16/c1-13-38-35(27-63-50-47(62-12)46(61-11)42(57)31(5)65-50)23-28(2)17-18-36(54)29(3)24-34(19-22-53-20-15-14-16-21-53)44(30(4)37(55)25-39(56)67-38)69-49-43(58)41(52(9)10)45(32(6)66-49)68-40-26-51(8,60)48(59)33(7)64-40/h17-18,23,29-35,37-38,40-50,55,57-60H,13-16,19-22,24-27H2,1-12H3/t29-,30+,31-,32-,33+,34+,35-,37-,38-,40+,41-,42-,43-,44-,45-,46-,47-,48+,49+,50-,51-/m1/s1",5,
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71,69,,,1013.49604521,CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(N(C)C)C2O)C(CC=O)CC(C)C(=O)C=CC(C)=CC1COC1OC(C)C(O)C(OC)C1OC.O=P(O)(O)O,,"InChI=1S/C46H77NO17.H3O4P/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35;1-5(2,3)4/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3;(H3,1,2,3,4)",4,
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56,54,,,771.44050576,CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@@H](O)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)O,,"InChI=1S/C39H65NO14/c1-10-14-29(44)52-37-25(5)50-31(21-39(37,6)47)53-34-24(4)51-38(33(46)32(34)40(7)8)54-35-26(17-18-41)19-22(2)27(42)16-13-11-12-15-23(3)49-30(45)20-28(43)36(35)48-9/h11-13,16,18,22-28,31-38,42-43,46-47H,10,14-15,17,19-21H2,1-9H3/t22-,23-,24-,25+,26+,27+,28-,31+,32-,33-,34-,35+,36+,37+,38+,39-/m1/s1",3,
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55,52,,,733.5241162320001,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCCC2)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CN1CCCCC1,,"InChI=1S/C41H71N3O8/c1-8-35-32(26-44-20-13-10-14-21-44)23-27(2)15-16-33(45)28(3)24-31(17-22-43-18-11-9-12-19-43)40(29(4)34(46)25-36(47)51-35)52-41-39(49)37(42(6)7)38(48)30(5)50-41/h15-16,23,28-32,34-35,37-41,46,48-49H,8-14,17-22,24-26H2,1-7H3/t28-,29+,30-,31+,32-,34-,35-,37+,38-,39-,40-,41+/m1/s1",4,
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62,59,,,842.514005048,COC1C(O)CC(=O)OC(C)CC=CC=CC(OC2CCC(N(C)C)C(C)O2)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C(N(C)C)C1O,,"InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3",4,
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43,43,,,604.3975187519999,COC1=CC(C)=C[C@@H](C)[C@@H](O)[C@@H](C)CC(C)=CC=C[C@H](OC)C([C@@H](C)[C@@H](O)[C@H](C)C(=O)/C=C/[C@H](C)[C@H](O)C(C)C)OC1=O,,"InChI=1S/C35H56O8/c1-20(2)31(37)23(5)15-16-28(36)26(8)33(39)27(9)34-29(41-10)14-12-13-21(3)17-24(6)32(38)25(7)18-22(4)19-30(42-11)35(40)43-34/h12-16,18-20,23-27,29,31-34,37-39H,17H2,1-11H3/b14-12?,16-15+,21-13?,22-18?,30-19?/t23-,24-,25+,26+,27-,29-,31+,32-,33-,34?/m0/s1",1,
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35,34,,,491.270544412,CC1=CC[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1,,"InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3/b16-11?,18-13+/t17-,19+,22-,23-,25-/m0/s1",2,
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52,51,,,720.4084773599998,COC1=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC(OC)C(C(C)C(O)C(C)C2(O)CC(OC(=O)/C=C/C(=O)O)C(C)C(C(C)C)O2)OC1=O,,"InChI=1S/C39H60O12/c1-21(2)36-26(7)31(49-33(42)16-15-32(40)41)20-39(46,51-36)28(9)35(44)27(8)37-29(47-10)14-12-13-22(3)17-24(5)34(43)25(6)18-23(4)19-30(48-11)38(45)50-37/h12-16,18-19,21,24-29,31,34-37,43-44,46H,17,20H2,1-11H3,(H,40,41)/b14-12?,16-15+,22-13?,23-18?,30-19?",2,
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57,55,,,776.4710776160001,C/C=C/C=C/[C@H]1O[C@@](O)([C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)C(OC)=CC(C)=C[C@@H](C)[C@@H](O)[C@@H](C)CC(C)=CC=C[C@@H]2OC)C[C@@H](O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@@H]1C,,"InChI=1S/C43H68O12/c1-12-13-14-17-33-28(6)36(53-37-22-32(44)40(47)31(9)52-37)23-43(49,55-33)30(8)39(46)29(7)41-34(50-10)18-15-16-24(2)19-26(4)38(45)27(5)20-25(3)21-35(51-11)42(48)54-41/h12-18,20-21,26-34,36-41,44-47,49H,19,22-23H2,1-11H3/b13-12+,17-14+,18-15?,24-16?,25-20?,35-21?/t26-,27+,28+,29-,30-,31+,32+,33+,34-,36+,37-,38-,39+,40+,41+,43+/m0/s1",3,
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57,55,,,785.456155824,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1O,,"InChI=1S/C40H67NO14/c1-22(2)18-30(45)53-38-26(6)51-32(21-40(38,7)48)54-35-25(5)52-39(34(47)33(35)41(8)9)55-36-27(16-17-42)19-23(3)28(43)15-13-11-12-14-24(4)50-31(46)20-29(44)37(36)49-10/h11-13,15,17,22-29,32-39,43-44,47-48H,14,16,18-21H2,1-10H3/t23-,24-,25-,26+,27+,28+,29-,32+,33-,34-,35-,36+,37+,38+,39+,40-/m1/s1",3,
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60,58,,,815.4455911399999,COC1=CC(C)=C[C@@H](C)[C@@H](O)[C@@H](C)CC(C)=CC=C[C@H](OC)C([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](OC(=O)/C=C/C(=O)NC3=C(O)CCC3=O)[C@H](C)[C@@H](C(C)C)O2)OC1=O,,"InChI=1S/C44H65NO13/c1-23(2)41-28(7)35(56-37(49)18-17-36(48)45-38-31(46)15-16-32(38)47)22-44(53,58-41)30(9)40(51)29(8)42-33(54-10)14-12-13-24(3)19-26(5)39(50)27(6)20-25(4)21-34(55-11)43(52)57-42/h12-14,17-18,20-21,23,26-30,33,35,39-42,46,50-51,53H,15-16,19,22H2,1-11H3,(H,45,48)/b14-12?,18-17+,24-13?,25-20?,34-21?/t26-,27+,28-,29-,30-,33-,35+,39-,40+,41+,42?,44+/m0/s1",3,
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51,50,,,704.4135627399999,CO[C@H]1C=CC=C(C)C[C@H](C)[C@H](O)[C@H](C)C=C(C)C=C(C)C(=O)OC1[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC(=O)/C=C/C(=O)O)[C@H](C)[C@@H](C(C)C)O1,,"InChI=1S/C39H60O11/c1-21(2)36-27(8)31(48-33(42)16-15-32(40)41)20-39(46,50-36)29(10)35(44)28(9)37-30(47-11)14-12-13-22(3)17-24(5)34(43)25(6)18-23(4)19-26(7)38(45)49-37/h12-16,18-19,21,24-25,27-31,34-37,43-44,46H,17,20H2,1-11H3,(H,40,41)/b14-12?,16-15+,22-13?,23-18?,26-19?/t24-,25+,27-,28-,29-,30-,31+,34-,35+,36+,37?,39+/m0/s1",2,
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75,73,,,1051.5199378520003,CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(N(C)C)C2O)C(C=O)CC(C)C(=O)C=CC(C)=CC1COC1OC(C)C(O)C(OC)C1OC.O=C(O)C(O)C(O)C(=O)O,,"InChI=1S/C45H75NO17.C4H6O6/c1-13-32-29(21-57-44-41(56-12)40(55-11)36(51)25(5)59-44)16-22(2)14-15-30(48)23(3)17-28(20-47)38(24(4)31(49)18-33(50)61-32)63-43-37(52)35(46(9)10)39(26(6)60-43)62-34-19-45(8,54)42(53)27(7)58-34;5-1(3(7)8)2(6)4(9)10/h14-16,20,23-29,31-32,34-44,49,51-54H,13,17-19,21H2,1-12H3;1-2,5-6H,(H,7,8)(H,9,10)",4,
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67,64,,,915.519150004,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,,"InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35-,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1",4,
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65,62,,,884.5245697319999,COC1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)C(CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)C=CC=CC[C@@H](C)OC(=O)C[C@H]1OC(C)=O,,"InChI=1S/C45H76N2O15/c1-25-22-31(20-21-48)41(62-44-39(51)38(47(10)11)40(28(4)58-44)61-37-24-45(7,53)43(52)29(5)57-37)42(54-12)34(59-30(6)49)23-35(50)55-26(2)16-14-13-15-17-33(25)60-36-19-18-32(46(8)9)27(3)56-36/h13-15,17,21,25-29,31-34,36-44,51-53H,16,18-20,22-24H2,1-12H3/t25-,26-,27-,28-,29+,31?,32+,33+,34-,36+,37+,38-,39-,40-,41+,42?,43+,44+,45-/m1/s1",4,
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59,57,,,813.4510704439999,CCC(=O)OC1CC(=O)O[C@H](C)CC=CC=C[C@H](O)[C@H](C)CC(CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC,,"InChI=1S/C41H67NO15/c1-11-30(45)54-29-21-32(47)51-24(4)16-14-13-15-17-28(44)23(3)20-27(18-19-43)37(38(29)50-10)57-40-35(48)34(42(8)9)36(25(5)53-40)56-33-22-41(7,49)39(26(6)52-33)55-31(46)12-2/h13-15,17,19,23-29,33-40,44,48-49H,11-12,16,18,20-22H2,1-10H3/t23-,24-,25-,26+,27?,28+,29?,33+,34-,35-,36-,37+,38+,39+,40+,41-/m1/s1",3,
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85,83,,,1191.603667476,CC[C@H]1OC(=O)C[C@@H](OC(C)=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@@H]3C[C@@H](C)[C@H](OC(=O)CC(C)C)[C@](C)(O)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC.O=C(O)[C@H](O)[C@@H](O)C(=O)O,,"InChI=1S/C53H87NO19.C4H6O6/c1-16-38-36(26-65-52-49(64-15)48(63-14)44(60)32(8)66-52)22-28(4)17-18-37(57)29(5)23-35(19-20-55)46(31(7)39(68-34(10)56)25-41(59)69-38)72-51-45(61)43(54(12)13)47(33(9)67-51)71-42-24-30(6)50(53(11,62)73-42)70-40(58)21-27(2)3;5-1(3(7)8)2(6)4(9)10/h17-18,20,22,27,29-33,35-36,38-39,42-52,60-62H,16,19,21,23-26H2,1-15H3;1-2,5-6H,(H,7,8)(H,9,10)/t29-,30-,31+,32-,33-,35+,36-,38-,39-,42+,43-,44-,45-,46-,47-,48-,49-,50+,51+,52-,53-;1-,2-/m11/s1",4,
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51,49,,,701.3986409480001,COC1[C@H](O)CC(=O)O[C@H](C)CC=CC=C[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,,"InChI=1S/C35H59NO13/c1-19-16-23(14-15-37)31(32(44-8)25(39)17-26(40)45-20(2)12-10-9-11-13-24(19)38)49-34-29(41)28(36(6)7)30(21(3)47-34)48-27-18-35(5,43)33(42)22(4)46-27/h9-11,13,15,19-25,27-34,38-39,41-43H,12,14,16-18H2,1-8H3/t19-,20-,21-,22+,23+,24+,25-,27+,28-,29-,30-,31+,32?,33+,34+,35-/m1/s1",3,
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76,74,,,1065.5355879160002,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)C(CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC.O=C(O)[C@H](O)[C@@H](O)C(=O)O,,"InChI=1S/C46H77NO17.C4H6O6/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35;5-1(3(7)8)2(6)4(9)10/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3;1-2,5-6H,(H,7,8)(H,9,10)/t24-,25+,26-,27-,28+,29?,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-;1-,2-/m11/s1",4,
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55,52,,,733.5241162320001,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)C(CCN2CCCCC2)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CN1CCCCC1,,"InChI=1S/C41H71N3O8/c1-8-35-32(26-44-20-13-10-14-21-44)23-27(2)15-16-33(45)28(3)24-31(17-22-43-18-11-9-12-19-43)40(29(4)34(46)25-36(47)51-35)52-41-39(49)37(42(6)7)38(48)30(5)50-41/h15-16,23,28-32,34-35,37-41,46,48-49H,8-14,17-22,24-26H2,1-7H3/t28-,29+,30-,31?,32-,34-,35-,37+,38-,39-,40-,41+/m1/s1",4,
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60,58,,,827.466720508,COC1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1OC(C)=O,,"InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38+,39?,40+,41+,42-/m1/s1",3,
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62,59,,,842.514005048,COC1[C@@H](OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(N(C)C)C2O)C(CC=O)C[C@@H](C)[C@@H](OC2CCC(N(C)C)C(C)O2)C=CC=CC[C@@H](C)OC(=O)C[C@H]1O,,"InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/t24-,25-,26?,27?,28?,29?,30?,31-,32+,34?,35?,36?,37?,38?,39+,40?,41?,42?,43?/m1/s1",4,
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60,58,,,827.4667205080001,CO[C@@H]1C(OC2OC(C)[C@@H](OC3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1OC(C)=O,,"InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/t24-,25-,26?,27+,29+,30+,31-,34?,35-,36-,37-,38?,39+,40+,41?,42-/m1/s1",3,
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53,52,,,720.40847736,[H][C@]1([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](OC(=O)C=CC(=O)O)[C@H](C)[C@@H](C(C)C)O2)OC(=O)C(OC)=CC(C)=C[C@@H](C)[C@@H](O)[C@@H](C)CC(C)=CC=C[C@@H]1OC,,"InChI=1S/C39H60O12/c1-21(2)36-26(7)31(49-33(42)16-15-32(40)41)20-39(46,51-36)28(9)35(44)27(8)37-29(47-10)14-12-13-22(3)17-24(5)34(43)25(6)18-23(4)19-30(48-11)38(45)50-37/h12-16,18-19,21,24-29,31,34-37,43-44,46H,17,20H2,1-11H3,(H,40,41)/t24-,25+,26-,27-,28-,29-,31+,34-,35+,36+,37+,39+/m0/s1",2,
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50,48,,,689.4350264560001,COC1CC(OC2C(C)C(=O)OC(C)C(C)C(O)C(C)C(=O)CCOCC(C)C(OC3OC(C)CC(N(C)C)C3O)C2C)OC(C)C1O,,"InChI=1S/C35H63NO12/c1-17-16-43-13-12-26(37)20(4)29(38)19(3)23(7)46-34(41)22(6)33(47-28-15-27(42-11)30(39)24(8)45-28)21(5)32(17)48-35-31(40)25(36(9)10)14-18(2)44-35/h17-25,27-33,35,38-40H,12-16H2,1-11H3",3,
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44,44,,,604.3975187519999,[H][C@]1([C@@H](C)[C@@H](O)[C@H](C)C(=O)/C=C/[C@H](C)[C@H](O)C(C)C)OC(=O)C(OC)=CC(C)=C[C@@H](C)[C@@H](O)[C@@H](C)CC(C)=CC=C[C@@H]1OC,,"InChI=1S/C35H56O8/c1-20(2)31(37)23(5)15-16-28(36)26(8)33(39)27(9)34-29(41-10)14-12-13-21(3)17-24(6)32(38)25(7)18-22(4)19-30(42-11)35(40)43-34/h12-16,18-20,23-27,29,31-34,37-39H,17H2,1-11H3/b14-12?,16-15+,21-13?,22-18?,30-19?/t23-,24-,25+,26+,27-,29-,31+,32-,33-,34+/m0/s1",1,
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75,73,,,1051.519937852,CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(N(C)C)C2O)C(C=O)CC(C)C(=O)C=CC(C)=CC1COC1OC(C)C(O)C(OC)C1OC.O=C(O)C(O)C(O)C(=O)O,,"InChI=1S/C45H75NO17.C4H6O6/c1-13-32-29(21-57-44-41(56-12)40(55-11)36(51)25(5)59-44)16-22(2)14-15-30(48)23(3)17-28(20-47)38(24(4)31(49)18-33(50)61-32)63-43-37(52)35(46(9)10)39(26(6)60-43)62-34-19-45(8,54)42(53)27(7)58-34;5-1(3(7)8)2(6)4(9)10/h14-16,20,23-29,31-32,34-44,49,51-54H,13,17-19,21H2,1-12H3;1-2,5-6H,(H,7,8)(H,9,10)",4,
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35,34,,,491.2705444120001,CC1=CC[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1,,"InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3/b16-11?,18-13+/t17-,19+,22-,23-,25-/m0/s1",2,
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64,61,,,868.5660406200001,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@H](C)C[C@H](C)C2)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,,"InChI=1S/C46H80N2O13/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3/t26-,27+,28-,29+,30-,31-,32+,33-,35-,36-,38+,39-,40-,41-,42-,43-,44-,45+,46-/m1/s1",4,
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68,66,,,966.5429358260004,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@H](C)C[C@H](C)C2)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC.O=P(O)(O)O,,"InChI=1S/C46H80N2O13.H3O4P/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45;1-5(2,3)4/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3;(H3,1,2,3,4)/t26-,27+,28-,29+,30-,31-,32+,33-,35-,36-,38+,39-,40-,41-,42-,43-,44-,45+,46-;/m1./s1",4,
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62,59,,,842.5140050480002,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)C=CC=CC[C@@H](C)OC(=O)C[C@H]1O,,"InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/t24-,25-,26-,27-,28+,29+,30+,31-,32+,34+,35+,36-,37-,38-,39+,40+,41+,42+,43-/m1/s1",4,
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62,60,,,813.451070444,[H][C@]1(O[C@H]2[C@H](N(C)C)[C@@H](O)[C@]([H])(O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@@]([H])(OC(=O)CC)[C@@H]3OC)O[C@@H]2C)C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O1,,"InChI=1S/C41H67NO15/c1-11-30(45)54-29-21-32(47)51-24(4)16-14-13-15-17-28(44)23(3)20-27(18-19-43)37(38(29)50-10)57-40-35(48)34(42(8)9)36(25(5)53-40)56-33-22-41(7,49)39(26(6)52-33)55-31(46)12-2/h13-15,17,19,23-29,33-40,44,48-49H,11-12,16,18,20-22H2,1-10H3/t23-,24-,25-,26+,27+,28+,29-,33+,34-,35-,36-,37+,38+,39+,40+,41-/m1/s1",3,
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55,52,,,733.5241162320001,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCCC2)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CN1CCCCC1,,"InChI=1S/C41H71N3O8/c1-8-35-32(26-44-20-13-10-14-21-44)23-27(2)15-16-33(45)28(3)24-31(17-22-43-18-11-9-12-19-43)40(29(4)34(46)25-36(47)51-35)52-41-39(49)37(42(6)7)38(48)30(5)50-41/h15-16,23,28-32,34-35,37-41,46,48-49H,8-14,17-22,24-26H2,1-7H3/t28-,29+,30-,31+,32-,34-,35-,37+,38-,39-,40-,41+/m1/s1",4,
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60,58,,,827.4667205080001,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1OC(C)=O,,"InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1",3,
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69,66,,,915.519150004,[H][C@]1(O[C@H]2[C@H](N(C)C)[C@@H](O)[C@]([H])(O[C@H]3[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@H](CO[C@@H]4O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]4OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@@H]3C)O[C@@H]2C)C[C@@](C)(O)[C@@H](O)[C@H](C)O1,,"InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1",4,
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40,39,,,491.2705444120001,[H][C@]1(O)[C@@]([H])(C)CCCC(C)=CC[C@@]([H])(C(C)=Cc2csc(C)n2)OC(=O)C[C@]([H])(O)C(C)(C)C(=O)[C@]1([H])C,,"InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3/t17-,19+,22-,23-,25-/m0/s1",2,
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85,83,,,1191.603667476,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(C)=O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](OC(=O)CC(C)C)[C@@H](OC)[C@H]1OC.O=C(O)[C@H](O)[C@@H](O)C(=O)O,,"InChI=1S/C53H87NO19.C4H6O6/c1-16-39-36(26-65-52-49(64-15)48(63-14)47(32(8)68-52)71-40(59)21-27(2)3)22-28(4)17-18-37(57)29(5)23-35(19-20-55)45(30(6)38(58)24-41(60)70-39)73-51-44(61)43(54(12)13)46(31(7)67-51)72-42-25-53(11,62)50(33(9)66-42)69-34(10)56;5-1(3(7)8)2(6)4(9)10/h17-18,20,22,27,29-33,35-36,38-39,42-52,58,61-62H,16,19,21,23-26H2,1-15H3;1-2,5-6H,(H,7,8)(H,9,10)/t29-,30+,31-,32-,33+,35+,36-,38-,39-,42+,43-,44-,45-,46-,47-,48-,49-,50+,51-,52-,53-;1-,2-/m11/s1",4,
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65,62,,,884.524569732,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)C=CC=CC[C@@H](C)OC(=O)C[C@H]1OC(C)=O,,"InChI=1S/C45H76N2O15/c1-25-22-31(20-21-48)41(62-44-39(51)38(47(10)11)40(28(4)58-44)61-37-24-45(7,53)43(52)29(5)57-37)42(54-12)34(59-30(6)49)23-35(50)55-26(2)16-14-13-15-17-33(25)60-36-19-18-32(46(8)9)27(3)56-36/h13-15,17,21,25-29,31-34,36-44,51-53H,16,18-20,22-24H2,1-12H3/t25-,26-,27-,28-,29+,31+,32+,33+,34-,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-/m1/s1",4,
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69,67,,,966.5429358260004,O=P(O)(O)O.[H][C@@]1(O[C@H]2[C@@H](CCN3C[C@H](C)C[C@H](C)C3)C[C@@H](C)C(=O)C=CC(C)=C[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@@H]2C)O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,,"InChI=1S/C46H80N2O13.H3O4P/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45;1-5(2,3)4/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3;(H3,1,2,3,4)/t26-,27+,28-,29+,30-,31-,32+,33-,35-,36-,38+,39-,40-,41-,42-,43-,44-,45+,46-;/m1./s1",4,
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65,62,,,868.5660406200002,[H][C@@]1(O[C@H]2[C@@H](CCN3C[C@H](C)C[C@H](C)C3)C[C@@H](C)C(=O)C=CC(C)=C[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@@H]2C)O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,,"InChI=1S/C46H80N2O13/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3/t26-,27+,28-,29+,30-,31-,32+,33-,35-,36-,38+,39-,40-,41-,42-,43-,44-,45+,46-/m1/s1",4,
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60,58,,,827.4667205080001,COC1C(OC(C)=O)CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(N(C)C)C1O,,"InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3",3,
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43,42,,,599.366946896,CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(O)C(N(C)C)C2O)C(CCO)CC(C)C(=O)C=CC(C)=CC1CO,,"InChI=1S/C31H53NO10/c1-8-25-22(16-34)13-17(2)9-10-23(35)18(3)14-21(11-12-33)30(19(4)24(36)15-26(37)41-25)42-31-29(39)27(32(6)7)28(38)20(5)40-31/h9-10,13,18-22,24-25,27-31,33-34,36,38-39H,8,11-12,14-16H2,1-7H3",2,
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45,44,,,622.408083436,COC1=CC(C)=C[C@@H](C)[C@@H](O)[C@@H](C)CC(C)=CC=C[C@H](OC)C([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC1=O,,"InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/t22-,23+,24-,25-,26-,27+,28-,30-,31+,32+,33?,35+/m0/s1",2,
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||||
62,59,,,842.514005048,COC1C(O)CC(=O)OC(C)CC=CC=CC(OC2CCC(N(C)C)C(C)O2)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C(N(C)C)C1O,,"InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3",4,
|
||||
85,83,,,1191.603667476,CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(OC3CC(C)(O)C(OC(C)=O)C(C)O3)C(N(C)C)C2O)C(CC=O)CC(C)C(=O)C=CC(C)=CC1COC1OC(C)C(OC(=O)CC(C)C)C(OC)C1OC.O=C(O)C(O)C(O)C(=O)O,,"InChI=1S/C53H87NO19.C4H6O6/c1-16-39-36(26-65-52-49(64-15)48(63-14)47(32(8)68-52)71-40(59)21-27(2)3)22-28(4)17-18-37(57)29(5)23-35(19-20-55)45(30(6)38(58)24-41(60)70-39)73-51-44(61)43(54(12)13)46(31(7)67-51)72-42-25-53(11,62)50(33(9)66-42)69-34(10)56;5-1(3(7)8)2(6)4(9)10/h17-18,20,22,27,29-33,35-36,38-39,42-52,58,61-62H,16,19,21,23-26H2,1-15H3;1-2,5-6H,(H,7,8)(H,9,10)",4,
|
||||
64,61,,,868.5660406200002,CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(O)C(N(C)C)C2O)C(CCN2CC(C)CC(C)C2)CC(C)C(=O)C=CC(C)=CC1COC1OC(C)C(O)C(OC)C1OC,,"InChI=1S/C46H80N2O13/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3",4,
|
||||
68,66,,,966.5429358260004,CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(O)C(N(C)C)C2O)C(CCN2CC(C)CC(C)C2)CC(C)C(=O)C=CC(C)=CC1COC1OC(C)C(O)C(OC)C1OC.O=P(O)(O)O,,"InChI=1S/C46H80N2O13.H3O4P/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45;1-5(2,3)4/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3;(H3,1,2,3,4)",4,
|
||||
57,55,,,776.4710776160001,CC=CC=C[C@H]1O[C@@](O)([C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)C(OC)=CC(C)=C[C@@H](C)[C@@H](O)[C@@H](C)CC(C)=CC=C[C@@H]2OC)C[C@@H](O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@@H]1C,,"InChI=1S/C43H68O12/c1-12-13-14-17-33-28(6)36(53-37-22-32(44)40(47)31(9)52-37)23-43(49,55-33)30(8)39(46)29(7)41-34(50-10)18-15-16-24(2)19-26(4)38(45)27(5)20-25(3)21-35(51-11)42(48)54-41/h12-18,20-21,26-34,36-41,44-47,49H,19,22-23H2,1-11H3/t26-,27+,28+,29-,30-,31+,32+,33+,34-,36+,37-,38-,39+,40+,41+,43+/m0/s1",3,
|
||||
57,55,,,785.456155824,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1O,,"InChI=1S/C40H67NO14/c1-22(2)18-30(45)53-38-26(6)51-32(21-40(38,7)48)54-35-25(5)52-39(34(47)33(35)41(8)9)55-36-27(16-17-42)19-23(3)28(43)15-13-11-12-14-24(4)50-31(46)20-29(44)37(36)49-10/h11-13,15,17,22-29,32-39,43-44,47-48H,14,16,18-21H2,1-10H3/t23-,24-,25-,26+,27+,28+,29-,32+,33-,34-,35-,36+,37+,38+,39+,40-/m1/s1",3,
|
||||
51,50,,,704.4135627399999,CO[C@H]1C=CC=C(C)C[C@H](C)[C@H](O)[C@H](C)C=C(C)C=C(C)C(=O)OC1[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC(=O)C=CC(=O)O)[C@H](C)[C@@H](C(C)C)O1,,"InChI=1S/C39H60O11/c1-21(2)36-27(8)31(48-33(42)16-15-32(40)41)20-39(46,50-36)29(10)35(44)28(9)37-30(47-11)14-12-13-22(3)17-24(5)34(43)25(6)18-23(4)19-26(7)38(45)49-37/h12-16,18-19,21,24-25,27-31,34-37,43-44,46H,17,20H2,1-11H3,(H,40,41)/t24-,25+,27-,28-,29-,30-,31+,34-,35+,36+,37?,39+/m0/s1",2,
|
||||
43,43,,,604.3975187519999,COC1=CC(C)=C[C@@H](C)[C@@H](O)[C@@H](C)CC(C)=CC=C[C@H](OC)C([C@@H](C)[C@@H](O)[C@H](C)C(=O)C=C[C@H](C)[C@H](O)C(C)C)OC1=O,,"InChI=1S/C35H56O8/c1-20(2)31(37)23(5)15-16-28(36)26(8)33(39)27(9)34-29(41-10)14-12-13-21(3)17-24(6)32(38)25(7)18-22(4)19-30(42-11)35(40)43-34/h12-16,18-20,23-27,29,31-34,37-39H,17H2,1-11H3/t23-,24-,25+,26+,27-,29-,31+,32-,33-,34?/m0/s1",1,
|
||||
57,55,,,782.4816422999999,COC1=CC(C)=C[C@@H](C)[C@@H](O)[C@@H](C)CC(C)=CC=C[C@H](OC)C([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3OC)[C@H](C)[C@@H](C(C)C)O2)OC1=O,,"InChI=1S/C42H70O13/c1-21(2)37-26(7)32(53-41-39(51-13)36(46)35(45)29(10)52-41)20-42(48,55-37)28(9)34(44)27(8)38-30(49-11)16-14-15-22(3)17-24(5)33(43)25(6)18-23(4)19-31(50-12)40(47)54-38/h14-16,18-19,21,24-30,32-39,41,43-46,48H,17,20H2,1-13H3/t24-,25+,26-,27-,28-,29-,30-,32+,33-,34+,35-,36+,37+,38?,39+,41-,42+/m0/s1",3,
|
||||
56,54,,,771.44050576,CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@@H](O)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)O,,"InChI=1S/C39H65NO14/c1-10-14-29(44)52-37-25(5)50-31(21-39(37,6)47)53-34-24(4)51-38(33(46)32(34)40(7)8)54-35-26(17-18-41)19-22(2)27(42)16-13-11-12-15-23(3)49-30(45)20-28(43)36(35)48-9/h11-13,16,18,22-28,31-38,42-43,46-47H,10,14-15,17,19-21H2,1-9H3/t22-,23-,24-,25+,26+,27+,28-,31+,32-,33-,34-,35+,36+,37+,38+,39-/m1/s1",3,
|
||||
60,58,,,815.4455911399999,COC1=CC(C)=C[C@@H](C)[C@@H](O)[C@@H](C)CC(C)=CC=C[C@H](OC)C([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](OC(=O)C=CC(=O)NC3=C(O)CCC3=O)[C@H](C)[C@@H](C(C)C)O2)OC1=O,,"InChI=1S/C44H65NO13/c1-23(2)41-28(7)35(56-37(49)18-17-36(48)45-38-31(46)15-16-32(38)47)22-44(53,58-41)30(9)40(51)29(8)42-33(54-10)14-12-13-24(3)19-26(5)39(50)27(6)20-25(4)21-34(55-11)43(52)57-42/h12-14,17-18,20-21,23,26-30,33,35,39-42,46,50-51,53H,15-16,19,22H2,1-11H3,(H,45,48)/t26-,27+,28-,29-,30-,33-,35+,39-,40+,41+,42?,44+/m0/s1",3,
|
||||
57,55,,,782.4816423,COC1=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC(OC)C(C(C)C(O)C(C)C2(O)CC(OC3OC(C)C(O)C(O)C3OC)C(C)C(C(C)C)O2)OC1=O,,"InChI=1S/C42H70O13/c1-21(2)37-26(7)32(53-41-39(51-13)36(46)35(45)29(10)52-41)20-42(48,55-37)28(9)34(44)27(8)38-30(49-11)16-14-15-22(3)17-24(5)33(43)25(6)18-23(4)19-31(50-12)40(47)54-38/h14-16,18-19,21,24-30,32-39,41,43-46,48H,17,20H2,1-13H3",3,
|
||||
60,59,,,849.4358143040001,COC1C(O)CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(C)C(O)C(C)O2)C(N(C)C)C1O.O=C(O)C(O)C(O)C(=O)O,,"InChI=1S/C36H61NO12.C4H6O6/c1-20-17-24(15-16-38)32(33(44-9)26(40)18-27(41)45-21(2)13-11-10-12-14-25(20)39)49-35-30(42)29(37(7)8)31(22(3)47-35)48-28-19-36(5,6)34(43)23(4)46-28;5-1(3(7)8)2(6)4(9)10/h10-12,14,16,20-26,28-35,39-40,42-43H,13,15,17-19H2,1-9H3;1-2,5-6H,(H,7,8)(H,9,10)",3,
|
||||
56,54,,,771.4405057600001,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,,"InChI=1S/C39H65NO14/c1-11-29-26(19-50-39-37(49-10)36(48-9)33(46)24(6)52-39)16-20(2)12-13-27(42)21(3)17-25(14-15-41)35(22(4)28(43)18-30(44)53-29)54-38-34(47)31(40(7)8)32(45)23(5)51-38/h12-13,15-16,21-26,28-29,31-39,43,45-47H,11,14,17-19H2,1-10H3/t21-,22+,23-,24-,25+,26-,28-,29-,31+,32-,33-,34-,35-,36-,37-,38+,39-/m1/s1",3,
|
||||
76,73,,,1041.5872295640002,CC[C@H]1OC(=O)C[C@@H](OC(C)=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)C(OC)C1OC,,"InChI=1S/C53H87NO19/c1-16-38-36(26-65-52-49(64-15)48(63-14)44(60)31(7)67-52)22-28(4)17-18-37(57)29(5)23-35(19-20-55)46(30(6)39(69-34(10)56)24-41(59)70-38)73-51-45(61)43(54(12)13)47(32(8)68-51)72-42-25-53(11,62)50(33(9)66-42)71-40(58)21-27(2)3/h17-18,20,22,27,29-33,35-36,38-39,42-52,60-62H,16,19,21,23-26H2,1-15H3/t29-,30+,31-,32-,33+,35+,36-,38-,39-,42+,43-,44-,45-,46-,47-,48?,49?,50+,51+,52-,53-/m1/s1",4,
|
||||
50,48,,,689.4350264559998,COC1CC(OC2C(C)C(=O)OC(C)C(C)C(O)C(C)C(=O)CCOCC(C)C(OC3OC(C)CC(N(C)C)C3O)C2C)OC(C)C1O,,"InChI=1S/C35H63NO12/c1-17-16-43-13-12-26(37)20(4)29(38)19(3)23(7)46-34(41)22(6)33(47-28-15-27(42-11)30(39)24(8)45-28)21(5)32(17)48-35-31(40)25(36(9)10)14-18(2)44-35/h17-25,27-33,35,38-40H,12-16H2,1-11H3",3,
|
||||
18,18,,,254.188194692,O=C1CCCCCCCCCCC(=O)OCCC1,,InChI=1S/C15H26O3/c16-14-10-7-5-3-1-2-4-6-8-12-15(17)18-13-9-11-14/h1-13H2,1,
|
||||
18,18,,,254.188194692,O=C1CCCCCCCCCCC(=O)OCCC1,,InChI=1S/C15H26O3/c16-14-10-7-5-3-1-2-4-6-8-12-15(17)18-13-9-11-14/h1-13H2,1,
|
||||
18,18,,,256.203844756,O=C1CCCCCCCCCCC(O)CCCO1,,"InChI=1S/C15H28O3/c16-14-10-7-5-3-1-2-4-6-8-12-15(17)18-13-9-11-14/h14,16H,1-13H2",1,
|
||||
17,17,,,240.208930136,O=C1CCCCCCCCCCCCCCO1,,InChI=1S/C15H28O2/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-15/h1-14H2,1,
|
||||
18,18,,,254.2245802,CC1CCCCCCCCCCCCCOC1=O,,"InChI=1S/C16H30O2/c1-15-13-11-9-7-5-3-2-4-6-8-10-12-14-18-16(15)17/h15H,2-14H2,1H3",1,
|
||||
18,18,,,256.203844756,O=C1CCCCCCCCCCCC(O)CCO1,,"InChI=1S/C15H28O3/c16-14-10-8-6-4-2-1-3-5-7-9-11-15(17)18-13-12-14/h14,16H,1-13H2",1,
|
||||
19,19,,,269.199093724,O=C1CCCCCCCCCC/C(=N/O)CCCO1,,"InChI=1S/C15H27NO3/c17-15-12-8-6-4-2-1-3-5-7-10-14(16-18)11-9-13-19-15/h18H,1-13H2/b16-14-",1,
|
||||
85,83,,,1191.6036674759998,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(C)=O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](OC(=O)CC(C)C)[C@@H](OC)[C@H]1OC.O=C(O)[C@H](O)[C@@H](O)C(=O)O,,"InChI=1S/C53H87NO19.C4H6O6/c1-16-39-36(26-65-52-49(64-15)48(63-14)47(32(8)68-52)71-40(59)21-27(2)3)22-28(4)17-18-37(57)29(5)23-35(19-20-55)45(30(6)38(58)24-41(60)70-39)73-51-44(61)43(54(12)13)46(31(7)67-51)72-42-25-53(11,62)50(33(9)66-42)69-34(10)56;5-1(3(7)8)2(6)4(9)10/h17-18,20,22,27,29-33,35-36,38-39,42-52,58,61-62H,16,19,21,23-26H2,1-15H3;1-2,5-6H,(H,7,8)(H,9,10)/t29-,30+,31-,32-,33+,35+,36-,38-,39-,42+,43-,44-,45-,46-,47-,48-,49-,50+,51-,52-,53-;1-,2-/m11/s1",4,
|
||||
66,63,,,901.50349994,CC[C@@H]1OC(=O)C[C@H](O)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](C=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@H]1O[C@@H](C)[C@H](O)[C@H](OC)[C@@H]1OC,,"InChI=1S/C45H75NO17/c1-13-32-29(21-57-44-41(56-12)40(55-11)36(51)25(5)59-44)16-22(2)14-15-30(48)23(3)17-28(20-47)38(24(4)31(49)18-33(50)61-32)63-43-37(52)35(46(9)10)39(26(6)60-43)62-34-19-45(8,54)42(53)27(7)58-34/h14-16,20,23-29,31-32,34-44,49,51-54H,13,17-19,21H2,1-12H3/t23-,24-,25+,26-,27+,28-,29-,31+,32+,34+,35-,36+,37-,38-,39-,40+,41+,42+,43+,44+,45-/m1/s1",4,
|
||||
46,45,,,622.408083436,[H][C@]1([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC(=O)C(OC)=CC(C)=C[C@@H](C)[C@@H](O)[C@@H](C)CC(C)=CC=C[C@@H]1OC,,"InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/t22-,23+,24-,25-,26-,27+,28-,30-,31+,32+,33+,35+/m0/s1",2,
|
||||
52,51,,,720.40847736,COC1=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC(OC)C(C(C)C(O)C(C)C2(O)CC(OC(=O)C=CC(=O)O)C(C)C(C(C)C)O2)OC1=O,,"InChI=1S/C39H60O12/c1-21(2)36-26(7)31(49-33(42)16-15-32(40)41)20-39(46,51-36)28(9)35(44)27(8)37-29(47-10)14-12-13-22(3)17-24(5)34(43)25(6)18-23(4)19-30(48-11)38(45)50-37/h12-16,18-19,21,24-29,31,34-37,43-44,46H,17,20H2,1-11H3,(H,40,41)",2,
|
||||
64,61,,,868.5660406200001,CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(O)C(N(C)C)C2O)C(CCN2CC(C)CC(C)C2)CC(C)C(=O)C=CC(C)=CC1COC1OC(C)C(O)C(OC)C1OC,,"InChI=1S/C46H80N2O13/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3",4,
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||||
46,45,,,622.408083436,[H]C1(C(C)C(O)C(C)C2(O)CC(O)C(C)C(C(C)C)O2)OC(=O)C(OC)=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC1OC,,"InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3",2,
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73,71,,,1013.4960452100004,O=P(O)(O)O.[H]C1(OC2C(C)OC([H])(OC3C(CC=O)CC(C)C(=O)C=CC(C)=CC(COC4OC(C)C(O)C(OC)C4OC)C(CC)OC(=O)CC(O)C3C)C(O)C2N(C)C)CC(C)(O)C(O)C(C)O1,,"InChI=1S/C46H77NO17.H3O4P/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35;1-5(2,3)4/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3;(H3,1,2,3,4)",4,
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61,60,,,867.4463789880002,COC1CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CCO)C(OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(N(C)C)C2O)C1OC.O=C(O)C(O)C(O)C(=O)O,,"InChI=1S/C36H63NO13.C4H6O6/c1-20-17-24(15-16-38)32(33(45-9)26(44-8)18-27(40)46-21(2)13-11-10-12-14-25(20)39)50-35-30(41)29(37(6)7)31(22(3)48-35)49-28-19-36(5,43)34(42)23(4)47-28;5-1(3(7)8)2(6)4(9)10/h10-12,14,20-26,28-35,38-39,41-43H,13,15-19H2,1-9H3;1-2,5-6H,(H,7,8)(H,9,10)",3,
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65,62,,,884.5245697320001,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)C=CC=CC[C@@H](C)OC(=O)C[C@H]1OC(C)=O,,"InChI=1S/C45H76N2O15/c1-25-22-31(20-21-48)41(62-44-39(51)38(47(10)11)40(28(4)58-44)61-37-24-45(7,53)43(52)29(5)57-37)42(54-12)34(59-30(6)49)23-35(50)55-26(2)16-14-13-15-17-33(25)60-36-19-18-32(46(8)9)27(3)56-36/h13-15,17,21,25-29,31-34,36-44,51-53H,16,18-20,22-24H2,1-12H3/t25-,26-,27-,28-,29+,31+,32+,33+,34-,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-/m1/s1",4,
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66,63,,,898.5402197960002,CCC(=O)O[C@@H]1CC(=O)O[C@H](C)CC=CC=C[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC,,"InChI=1S/C46H78N2O15/c1-13-35(50)60-34-24-36(51)56-27(3)17-15-14-16-18-33(61-37-20-19-32(47(8)9)28(4)57-37)26(2)23-31(21-22-49)42(43(34)55-12)63-45-40(52)39(48(10)11)41(29(5)59-45)62-38-25-46(7,54)44(53)30(6)58-38/h14-16,18,22,26-34,37-45,52-54H,13,17,19-21,23-25H2,1-12H3/t26-,27-,28-,29-,30+,31+,32+,33+,34-,37+,38+,39-,40-,41-,42+,43+,44+,45+,46-/m1/s1",4,
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60,58,,,827.4667205080001,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1OC(C)=O,,"InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1",3,
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87,84,,,915.5191500040006,[H]C1(OC2([H])C([H])(C)OC([H])(OC3([H])C([H])(CC=O)CC([H])(C)C(=O)C=CC(C)=CC([H])(COC4([H])OC([H])(C)C([H])(O)C([H])(OC)C4([H])OC)C([H])(CC)OC(=O)CC([H])(O)C3([H])C)C([H])(O)C2([H])N(C)C)CC(C)(O)C([H])(O)C([H])(C)O1,,"InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3",4,
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35,34,,,491.2705444120001,CC1=CC[C@@H](C(C)=Cc2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@@H](C)[C@@H](O)[C@@H](C)CCC1,,"InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3/t17-,19-,22-,23-,25-/m0/s1",2,
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75,73,,,1051.519937852,CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(N(C)C)C2O)C(C=O)CC(C)C(=O)C=CC(C)=CC1COC1OC(C)C(O)C(OC)C1OC.O=C(O)C(O)C(O)C(=O)O,,"InChI=1S/C45H75NO17.C4H6O6/c1-13-32-29(21-57-44-41(56-12)40(55-11)36(51)25(5)59-44)16-22(2)14-15-30(48)23(3)17-28(20-47)38(24(4)31(49)18-33(50)61-32)63-43-37(52)35(46(9)10)39(26(6)60-43)62-34-19-45(8,54)42(53)27(7)58-34;5-1(3(7)8)2(6)4(9)10/h14-16,20,23-29,31-32,34-44,49,51-54H,13,17-19,21H2,1-12H3;1-2,5-6H,(H,7,8)(H,9,10)",4,
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65,62,,,868.56604062,[H][C@@]1(O[C@H]2[C@@H](CCN3C[C@H](C)C[C@H](C)C3)C[C@@H](C)C(=O)C=CC(C)=C[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@@H]2C)O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,,"InChI=1S/C46H80N2O13/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3/t26-,27+,28-,29+,30-,31-,32+,33-,35-,36-,38+,39-,40-,41-,42-,43-,44-,45+,46-/m1/s1",4,
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78,76,,,1065.5355879160002,O=C(O)[C@H](O)[C@@H](O)C(=O)O.[H][C@]1(O[C@H]2[C@H](N(C)C)[C@@H](O)[C@]([H])(O[C@H]3[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@H](CO[C@@H]4O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]4OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@@H]3C)O[C@@H]2C)C[C@@](C)(O)[C@@H](O)[C@H](C)O1,,"InChI=1S/C46H77NO17.C4H6O6/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35;5-1(3(7)8)2(6)4(9)10/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3;1-2,5-6H,(H,7,8)(H,9,10)/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-;1-,2-/m11/s1",4,
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55,52,,,733.5241162320001,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCCC2)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CN1CCCCC1,,"InChI=1S/C41H71N3O8/c1-8-35-32(26-44-20-13-10-14-21-44)23-27(2)15-16-33(45)28(3)24-31(17-22-43-18-11-9-12-19-43)40(29(4)34(46)25-36(47)51-35)52-41-39(49)37(42(6)7)38(48)30(5)50-41/h15-16,23,28-32,34-35,37-41,46,48-49H,8-14,17-22,24-26H2,1-7H3/t28-,29+,30-,31+,32-,34-,35-,37+,38-,39-,40-,41+/m1/s1",4,
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69,67,,,966.542935826,O=P(O)(O)O.[H][C@@]1(O[C@H]2[C@@H](CCN3C[C@H](C)C[C@H](C)C3)C[C@@H](C)C(=O)C=CC(C)=C[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@@H]2C)O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,,"InChI=1S/C46H80N2O13.H3O4P/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45;1-5(2,3)4/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3;(H3,1,2,3,4)/t26-,27+,28-,29+,30-,31-,32+,33-,35-,36-,38+,39-,40-,41-,42-,43-,44-,45+,46-;/m1./s1",4,
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62,60,,,813.4510704440002,[H][C@]1(O[C@H]2[C@H](N(C)C)[C@@H](O)[C@]([H])(O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@@]([H])(OC(=O)CC)[C@@H]3OC)O[C@@H]2C)C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O1,,"InChI=1S/C41H67NO15/c1-11-30(45)54-29-21-32(47)51-24(4)16-14-13-15-17-28(44)23(3)20-27(18-19-43)37(38(29)50-10)57-40-35(48)34(42(8)9)36(25(5)53-40)56-33-22-41(7,49)39(26(6)52-33)55-31(46)12-2/h13-15,17,19,23-29,33-40,44,48-49H,11-12,16,18,20-22H2,1-10H3/t23-,24-,25-,26+,27+,28+,29-,33+,34-,35-,36-,37+,38+,39+,40+,41-/m1/s1",3,
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56,53,,,733.524116232,[H]C1(OC2C(CCN3CCCCC3)CC(C)C(=O)C=CC(C)=CC(CN3CCCCC3)C(CC)OC(=O)CC(O)C2C)OC(C)C(O)C(N(C)C)C1O,,"InChI=1S/C41H71N3O8/c1-8-35-32(26-44-20-13-10-14-21-44)23-27(2)15-16-33(45)28(3)24-31(17-22-43-18-11-9-12-19-43)40(29(4)34(46)25-36(47)51-35)52-41-39(49)37(42(6)7)38(48)30(5)50-41/h15-16,23,28-32,34-35,37-41,46,48-49H,8-14,17-22,24-26H2,1-7H3",4,
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67,64,,,915.519150004,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,,"InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35-,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1",4,
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34,33,,,477.254894348,CC(=Cc1csc(C)n1)[C@@H]1CC=CCCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1,,"InChI=1S/C26H39NO5S/c1-16-11-9-7-8-10-12-21(17(2)13-20-15-33-19(4)27-20)32-23(29)14-22(28)26(5,6)25(31)18(3)24(16)30/h8,10,13,15-16,18,21-22,24,28,30H,7,9,11-12,14H2,1-6H3/t16-,18+,21-,22-,24-/m0/s1",2,
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62,59,,,842.5140050480001,CO[C@@H]1[C@@H](O[C@H]2O[C@@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@H](N(C)C)[C@H](C)O2)C=CC=CC[C@@H](C)OC(=O)C[C@H]1O,,"InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/t24-,25-,26+,27+,28-,29+,30+,31-,32+,34+,35-,36+,37+,38+,39+,40+,41-,42-,43+/m1/s1",4,
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66,63,,,898.5402197960001,CCC(=O)O[C@@H]1CC(=O)O[C@H](C)CC=CC=C[C@H](O[C@H]2CC[C@H](N(C)C)[C@H](C)O2)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC,,"InChI=1S/C46H78N2O15/c1-13-35(50)60-34-24-36(51)56-27(3)17-15-14-16-18-33(61-37-20-19-32(47(8)9)28(4)57-37)26(2)23-31(21-22-49)42(43(34)55-12)63-45-40(52)39(48(10)11)41(29(5)59-45)62-38-25-46(7,54)44(53)30(6)58-38/h14-16,18,22,26-34,37-45,52-54H,13,17,19-21,23-25H2,1-12H3/t26-,27-,28+,29-,30+,31+,32+,33+,34-,37+,38+,39-,40-,41-,42+,43+,44+,45+,46-/m1/s1",4,
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51,49,,,701.3986409480001,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1O,,"InChI=1S/C35H59NO13/c1-19-16-23(14-15-37)31(32(44-8)25(39)17-26(40)45-20(2)12-10-9-11-13-24(19)38)49-34-29(41)28(36(6)7)30(21(3)47-34)48-27-18-35(5,43)33(42)22(4)46-27/h9-11,13,15,19-25,27-34,38-39,41-43H,12,14,16-18H2,1-8H3/t19-,20-,21-,22+,23+,24+,25-,27+,28-,29-,30-,31+,32+,33+,34+,35-/m1/s1",3,
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73,71,,,1013.49604521,O=P(O)(O)O.[H][C@]1(O[C@H]2[C@H](N(C)C)[C@@H](O)[C@]([H])(O[C@H]3[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@H](CO[C@@H]4O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]4OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@@H]3C)O[C@@H]2C)C[C@@](C)(O)[C@@H](O)[C@H](C)O1,,"InChI=1S/C46H77NO17.H3O4P/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35;1-5(2,3)4/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3;(H3,1,2,3,4)/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-;/m1./s1",4,
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56,54,,,771.4405057600001,CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@@H](O)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)O,,"InChI=1S/C39H65NO14/c1-10-14-29(44)52-37-25(5)50-31(21-39(37,6)47)53-34-24(4)51-38(33(46)32(34)40(7)8)54-35-26(17-18-41)19-22(2)27(42)16-13-11-12-15-23(3)49-30(45)20-28(43)36(35)48-9/h11-13,16,18,22-28,31-38,42-43,46-47H,10,14-15,17,19-21H2,1-9H3/t22-,23-,24-,25+,26+,27+,28-,31+,32-,33-,34-,35+,36+,37+,38+,39-/m1/s1",3,
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67,64,,,915.5191500040002,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,,"InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1",4,
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18,18,,,256.203844756,O=C1CCCCCCCCCCCC(O)CCO1,,"InChI=1S/C15H28O3/c16-14-10-8-6-4-2-1-3-5-7-9-11-15(17)18-13-12-14/h14,16H,1-13H2",1,
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19,19,,,269.199093724,O=C1CCCCCCCCCC/C(=N/O)CCCO1,,"InChI=1S/C15H27NO3/c17-15-12-8-6-4-2-1-3-5-7-10-14(16-18)11-9-13-19-15/h18H,1-13H2/b16-14-",1,
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64,62,,,883.4929352559999,CCC(=O)O[C@H]1C(OC2[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](OC(C)=O)[C@@H]2OC)OC(C)[C@@H](OC2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@@H]1N(C)C,,"InChI=1S/C45H73NO16/c1-13-34(50)59-42-38(46(10)11)39(61-37-24-45(9,53)43(29(7)56-37)60-35(51)21-25(2)3)28(6)57-44(42)62-40-31(19-20-47)22-26(4)32(49)18-16-14-15-17-27(5)55-36(52)23-33(41(40)54-12)58-30(8)48/h14-16,18,20,25-29,31-33,37-44,49,53H,13,17,19,21-24H2,1-12H3/b15-14+,18-16+/t26-,27-,28?,29+,31+,32+,33-,37?,38+,39-,40?,41+,42-,43+,44?,45-/m1/s1",3,
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60,58,,,827.4667205079999,CO[C@@H]1C(OC2OC(C)[C@@H](OC3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O,,"InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/b13-12+,16-14+/t24-,25-,26?,27+,29+,30+,31-,34?,35-,36-,37-,38?,39+,40+,41?,42-/m1/s1",3,
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64,62,,,883.4929352559999,CCC(=O)OC1C(O[C@H]2[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](OC(C)=O)[C@@H]2OC)O[C@H](C)C(O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@@H]1N(C)C,,"InChI=1S/C45H73NO16/c1-13-34(50)59-42-38(46(10)11)39(61-37-24-45(9,53)43(29(7)56-37)60-35(51)21-25(2)3)28(6)57-44(42)62-40-31(19-20-47)22-26(4)32(49)18-16-14-15-17-27(5)55-36(52)23-33(41(40)54-12)58-30(8)48/h14-16,18,20,25-29,31-33,37-44,49,53H,13,17,19,21-24H2,1-12H3/b15-14+,18-16+/t26-,27-,28-,29+,31+,32+,33-,37+,38+,39?,40+,41+,42?,43+,44?,45-/m1/s1",3,
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17,17,,,240.208930136,O=C1CCCCCCCCCCCCCCO1,,InChI=1S/C15H28O2/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-15/h1-14H2,1,
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64,61,,,868.5660406200002,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@H](C)C[C@H](C)C2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,,"InChI=1S/C46H80N2O13/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3/b15-14+,25-19+/t26-,27+,28-,29+,30-,31-,32+,33-,35-,36-,38+,39-,40-,41-,42-,43-,44-,45+,46-/m1/s1",4,
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66,63,,,898.540219796,CCC(=O)O[C@@H]1CC(=O)O[C@H](C)CC=CC=C[C@H](OC2CC[C@H](N(C)C)[C@@H](C)O2)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC,,"InChI=1S/C46H78N2O15/c1-13-35(50)60-34-24-36(51)56-27(3)17-15-14-16-18-33(61-37-20-19-32(47(8)9)28(4)57-37)26(2)23-31(21-22-49)42(43(34)55-12)63-45-40(52)39(48(10)11)41(29(5)59-45)62-38-25-46(7,54)44(53)30(6)58-38/h14-16,18,22,26-34,37-45,52-54H,13,17,19-21,23-25H2,1-12H3/t26-,27-,28-,29-,30+,31+,32+,33+,34-,37?,38+,39-,40-,41-,42+,43+,44+,45+,46-/m1/s1",4,
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64,62,,,883.492935256,CCC(=O)O[C@H]1C=CC=CC[C@@H](C)OC(=O)C[C@@H](OC(C)=O)[C@H](OC)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@H]1C,,"InChI=1S/C45H73NO16/c1-13-34(49)59-32-18-16-14-15-17-27(5)55-36(51)23-33(58-30(8)48)42(54-12)41(31(19-20-47)22-26(32)4)62-44-39(52)38(46(10)11)40(28(6)57-44)61-37-24-45(9,53)43(29(7)56-37)60-35(50)21-25(2)3/h14-16,18,20,25-29,31-33,37-44,52-53H,13,17,19,21-24H2,1-12H3/t26-,27-,28-,29+,31+,32+,33-,37+,38-,39-,40-,41+,42+,43+,44+,45-/m1/s1",3,
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60,59,,,849.4358143039999,COC1C(O)CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(C)C(O)C(C)O2)C(N(C)C)C1O.O=C(O)C(O)C(O)C(=O)O,,"InChI=1S/C36H61NO12.C4H6O6/c1-20-17-24(15-16-38)32(33(44-9)26(40)18-27(41)45-21(2)13-11-10-12-14-25(20)39)49-35-30(42)29(37(7)8)31(22(3)47-35)48-28-19-36(5,6)34(43)23(4)46-28;5-1(3(7)8)2(6)4(9)10/h10-12,14,16,20-26,28-35,39-40,42-43H,13,15,17-19H2,1-9H3;1-2,5-6H,(H,7,8)(H,9,10)",3,
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76,73,,,1041.5872295640002,CC[C@H]1OC(=O)C[C@@H](OC(C)=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)C(OC)C1OC,,"InChI=1S/C53H87NO19/c1-16-38-36(26-65-52-49(64-15)48(63-14)44(60)31(7)67-52)22-28(4)17-18-37(57)29(5)23-35(19-20-55)46(30(6)39(69-34(10)56)24-41(59)70-38)73-51-45(61)43(54(12)13)47(32(8)68-51)72-42-25-53(11,62)50(33(9)66-42)71-40(58)21-27(2)3/h17-18,20,22,27,29-33,35-36,38-39,42-52,60-62H,16,19,21,23-26H2,1-15H3/t29-,30+,31-,32-,33+,35+,36-,38-,39-,42+,43-,44-,45-,46-,47-,48?,49?,50+,51+,52-,53-/m1/s1",4,
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43,42,,,597.3512968319998,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO,,"InChI=1S/C31H51NO10/c1-8-25-22(16-34)13-17(2)9-10-23(35)18(3)14-21(11-12-33)30(19(4)24(36)15-26(37)41-25)42-31-29(39)27(32(6)7)28(38)20(5)40-31/h9-10,12-13,18-22,24-25,27-31,34,36,38-39H,8,11,14-16H2,1-7H3/t18-,19+,20-,21+,22-,24-,25-,27+,28-,29-,30-,31+/m1/s1",2,
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43,42,,,597.3512968319999,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)C(CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO,,"InChI=1S/C31H51NO10/c1-8-25-22(16-34)13-17(2)9-10-23(35)18(3)14-21(11-12-33)30(19(4)24(36)15-26(37)41-25)42-31-29(39)27(32(6)7)28(38)20(5)40-31/h9-10,12-13,18-22,24-25,27-31,34,36,38-39H,8,11,14-16H2,1-7H3/t18-,19+,20-,21?,22-,24-,25-,27+,28-,29-,30-,31+/m1/s1",2,
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43,42,,,599.366946896,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](OC2O[C@@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CCO)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO,,"InChI=1S/C31H53NO10/c1-8-25-22(16-34)13-17(2)9-10-23(35)18(3)14-21(11-12-33)30(19(4)24(36)15-26(37)41-25)42-31-29(39)27(32(6)7)28(38)20(5)40-31/h9-10,13,18-22,24-25,27-31,33-34,36,38-39H,8,11-12,14-16H2,1-7H3/t18-,19+,20+,21+,22-,24-,25-,27+,28-,29+,30-,31?/m1/s1",2,
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17,17,,,238.193280072,O=C1CCCCCCCCCC=CCCCO1,,"InChI=1S/C15H26O2/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-15/h6,8H,1-5,7,9-14H2",1,
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66,63,,,901.50349994,CC[C@@H]1OC(=O)C[C@H](O)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](C=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@H]1O[C@@H](C)[C@H](O)[C@H](OC)[C@@H]1OC,,"InChI=1S/C45H75NO17/c1-13-32-29(21-57-44-41(56-12)40(55-11)36(51)25(5)59-44)16-22(2)14-15-30(48)23(3)17-28(20-47)38(24(4)31(49)18-33(50)61-32)63-43-37(52)35(46(9)10)39(26(6)60-43)62-34-19-45(8,54)42(53)27(7)58-34/h14-16,20,23-29,31-32,34-44,49,51-54H,13,17-19,21H2,1-12H3/t23-,24-,25+,26-,27+,28-,29-,31+,32+,34+,35-,36+,37-,38-,39-,40+,41+,42+,43+,44+,45-/m1/s1",4,
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35,34,,,491.270544412,CC1=CC[C@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1,,"InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3/b16-11?,18-13+/t17-,19+,22+,23-,25-/m0/s1",2,
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65,63,,,897.4721998120001,CCC(=O)O[C@@H]1CC(=O)O[C@H](C)CC=CC=C[C@H](OC(C)=O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(OC(C)=O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC,,"InChI=1S/C45H71NO17/c1-13-34(50)59-33-23-36(52)55-26(4)18-16-15-17-19-32(58-29(7)48)25(3)22-31(20-21-47)41(42(33)54-12)62-44-39(53)38(46(10)11)40(27(5)57-44)61-37-24-45(9,63-30(8)49)43(28(6)56-37)60-35(51)14-2/h15-17,19,21,25-28,31-33,37-44,53H,13-14,18,20,22-24H2,1-12H3/t25-,26-,27-,28+,31+,32+,33-,37+,38-,39-,40-,41+,42+,43+,44+,45-/m1/s1",3,
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18,18,,,254.188194692,O=C1CCCCCCCCCCC(=O)OCCC1,,InChI=1S/C15H26O3/c16-14-10-7-5-3-1-2-4-6-8-12-15(17)18-13-9-11-14/h1-13H2,1,
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64,62,,,883.4929352559999,CCC(=O)OC1C(O[C@H]2[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](OC(C)=O)[C@@H]2OC)O[C@H](C)C(O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@@H]1N(C)C,,"InChI=1S/C45H73NO16/c1-13-34(50)59-42-38(46(10)11)39(61-37-24-45(9,53)43(29(7)56-37)60-35(51)21-25(2)3)28(6)57-44(42)62-40-31(19-20-47)22-26(4)32(49)18-16-14-15-17-27(5)55-36(52)23-33(41(40)54-12)58-30(8)48/h14-16,18,20,25-29,31-33,37-44,49,53H,13,17,19,21-24H2,1-12H3/b15-14+,18-16+/t26-,27-,28-,29+,31+,32+,33-,37+,38+,39?,40+,41+,42?,43+,44?,45-/m1/s1",3,
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64,62,,,883.4929352559999,CCC(=O)O[C@H]1C(OC2[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](OC(C)=O)[C@@H]2OC)OC(C)[C@@H](OC2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@@H]1N(C)C,,"InChI=1S/C45H73NO16/c1-13-34(50)59-42-38(46(10)11)39(61-37-24-45(9,53)43(29(7)56-37)60-35(51)21-25(2)3)28(6)57-44(42)62-40-31(19-20-47)22-26(4)32(49)18-16-14-15-17-27(5)55-36(52)23-33(41(40)54-12)58-30(8)48/h14-16,18,20,25-29,31-33,37-44,49,53H,13,17,19,21-24H2,1-12H3/b15-14+,18-16+/t26-,27-,28?,29+,31+,32+,33-,37?,38+,39-,40?,41+,42-,43+,44?,45-/m1/s1",3,
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60,58,,,827.4667205079999,CO[C@@H]1C(OC2OC(C)[C@@H](OC3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O,,"InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/b13-12+,16-14+/t24-,25-,26?,27+,29+,30+,31-,34?,35-,36-,37-,38?,39+,40+,41?,42-/m1/s1",3,
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62,59,,,842.5140050480002,CO[C@@H]1[C@@H](OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(N(C)C)C2O)[C@@H](CC=O)C[C@@H](C)[C@@H](OC2CCC(N(C)C)C(C)O2)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1O,,"InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12+,16-14+/t24-,25-,26?,27?,28?,29+,30?,31-,32+,34?,35?,36?,37?,38?,39+,40+,41?,42?,43?/m1/s1",4,
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59,57,,,813.4510704439999,CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC,,"InChI=1S/C41H67NO15/c1-11-30(45)54-29-21-32(47)51-24(4)16-14-13-15-17-28(44)23(3)20-27(18-19-43)37(38(29)50-10)57-40-35(48)34(42(8)9)36(25(5)53-40)56-33-22-41(7,49)39(26(6)52-33)55-31(46)12-2/h13-15,17,19,23-29,33-40,44,48-49H,11-12,16,18,20-22H2,1-10H3/b14-13+,17-15+/t23-,24-,25-,26+,27+,28+,29-,33+,34-,35-,36-,37+,38+,39+,40+,41-/m1/s1",3,
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18,18,,,256.203844756,O=C1CCCCCCCCCCCC(O)CCO1,,"InChI=1S/C15H28O3/c16-14-10-8-6-4-2-1-3-5-7-9-11-15(17)18-13-12-14/h14,16H,1-13H2",1,
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60,58,,,827.4667205079999,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O,,"InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1",3,
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62,59,,,842.5140050480004,CO[C@@H]1[C@@H](OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(N(C)C)C2O)[C@@H](CC=O)C[C@@H](C)[C@@H](OC2CCC(N(C)C)C(C)O2)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1O,,"InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12+,16-14+/t24-,25-,26?,27?,28?,29+,30?,31-,32+,34?,35?,36?,37?,38?,39+,40+,41?,42?,43?/m1/s1",4,
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50,48,,,689.4350264559998,COC1CC(OC2C(C)C(=O)OC(C)C(C)C(O)C(C)C(=O)CCOCC(C)C(OC3OC(C)CC(N(C)C)C3O)C2C)OC(C)C1O,,"InChI=1S/C35H63NO12/c1-17-16-43-13-12-26(37)20(4)29(38)19(3)23(7)46-34(41)22(6)33(47-28-15-27(42-11)30(39)24(8)45-28)21(5)32(17)48-35-31(40)25(36(9)10)14-18(2)44-35/h17-25,27-33,35,38-40H,12-16H2,1-11H3",3,
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45,44,,,622.4080834359999,CO/C1=C\C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)C([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC1=O,,"InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/b14-12+,20-13+,21-16+,29-17-/t22-,23+,24-,25-,26-,27+,28-,30-,31+,32+,33?,35+/m0/s1",2,
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17,17,,,240.208930136,O=C1CCCCCCCCCCCCCCO1,,InChI=1S/C15H28O2/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-15/h1-14H2,1,
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50,48,,,689.4350264559998,COC1CC(OC2C(C)C(=O)OC(C)C(C)C(O)C(C)C(=O)CCOCC(C)C(OC3OC(C)CC(N(C)C)C3O)C2C)OC(C)C1O,,"InChI=1S/C35H63NO12/c1-17-16-43-13-12-26(37)20(4)29(38)19(3)23(7)46-34(41)22(6)33(47-28-15-27(42-11)30(39)24(8)45-28)21(5)32(17)48-35-31(40)25(36(9)10)14-18(2)44-35/h17-25,27-33,35,38-40H,12-16H2,1-11H3",3,
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51,49,,,701.3986409480001,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1O,,"InChI=1S/C35H59NO13/c1-19-16-23(14-15-37)31(32(44-8)25(39)17-26(40)45-20(2)12-10-9-11-13-24(19)38)49-34-29(41)28(36(6)7)30(21(3)47-34)48-27-18-35(5,43)33(42)22(4)46-27/h9-11,13,15,19-25,27-34,38-39,41-43H,12,14,16-18H2,1-8H3/b10-9+,13-11+/t19-,20-,21-,22+,23+,24+,25-,27+,28-,29-,30-,31+,32+,33+,34+,35-/m1/s1",3,
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43,42,,,597.3512968319999,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO,,"InChI=1S/C31H51NO10/c1-8-25-22(16-34)13-17(2)9-10-23(35)18(3)14-21(11-12-33)30(19(4)24(36)15-26(37)41-25)42-31-29(39)27(32(6)7)28(38)20(5)40-31/h9-10,12-13,18-22,24-25,27-31,34,36,38-39H,8,11,14-16H2,1-7H3/b10-9+,17-13+/t18-,19+,20-,21+,22-,24-,25-,27+,28-,29-,30-,31+/m1/s1",2,
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85,83,,,1191.603667476,CC[C@H]1OC(=O)C[C@@H](OC(C)=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@@H]3C[C@@H](C)[C@H](OC(=O)CC(C)C)[C@](C)(O)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC.O=C(O)[C@H](O)[C@@H](O)C(=O)O,,"InChI=1S/C53H87NO19.C4H6O6/c1-16-38-36(26-65-52-49(64-15)48(63-14)44(60)32(8)66-52)22-28(4)17-18-37(57)29(5)23-35(19-20-55)46(31(7)39(68-34(10)56)25-41(59)69-38)72-51-45(61)43(54(12)13)47(33(9)67-51)71-42-24-30(6)50(53(11,62)73-42)70-40(58)21-27(2)3;5-1(3(7)8)2(6)4(9)10/h17-18,20,22,27,29-33,35-36,38-39,42-52,60-62H,16,19,21,23-26H2,1-15H3;1-2,5-6H,(H,7,8)(H,9,10)/b18-17-,28-22-;/t29-,30-,31+,32-,33-,35+,36-,38-,39-,42+,43-,44-,45-,46-,47-,48-,49-,50+,51+,52-,53-;1-,2-/m11/s1",4,
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17,17,,,240.208930136,O=C1CCCCCCCCCCCCCCO1,,InChI=1S/C15H28O2/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-15/h1-14H2,1,
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69,67,,,966.542935826,O=P(O)(O)O.[H][C@@]1(O[C@H]2[C@@H](CCN3C[C@H](C)C[C@H](C)C3)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@@H]2C)O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,,"InChI=1S/C46H80N2O13.H3O4P/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45;1-5(2,3)4/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3;(H3,1,2,3,4)/b15-14+,25-19+;/t26-,27+,28-,29+,30-,31-,32+,33-,35-,36-,38+,39-,40-,41-,42-,43-,44-,45+,46-;/m1./s1",4,
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46,45,,,622.408083436,[H][C@]1([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC(=O)/C(OC)=C/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@@H]1OC,,"InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/b14-12+,20-13+,21-16+,29-17-/t22-,23+,24-,25-,26-,27+,28-,30-,31+,32+,33+,35+/m0/s1",2,
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60,58,,,827.466720508,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O,,"InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1",3,
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55,52,,,733.5241162319999,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCCC2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCC1,,"InChI=1S/C41H71N3O8/c1-8-35-32(26-44-20-13-10-14-21-44)23-27(2)15-16-33(45)28(3)24-31(17-22-43-18-11-9-12-19-43)40(29(4)34(46)25-36(47)51-35)52-41-39(49)37(42(6)7)38(48)30(5)50-41/h15-16,23,28-32,34-35,37-41,46,48-49H,8-14,17-22,24-26H2,1-7H3/b16-15+,27-23+/t28-,29+,30-,31+,32-,34-,35-,37+,38-,39-,40-,41+/m1/s1",4,
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59,57,,,813.4510704439999,CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC,,"InChI=1S/C41H67NO15/c1-11-30(45)54-29-21-32(47)51-24(4)16-14-13-15-17-28(44)23(3)20-27(18-19-43)37(38(29)50-10)57-40-35(48)34(42(8)9)36(25(5)53-40)56-33-22-41(7,49)39(26(6)52-33)55-31(46)12-2/h13-15,17,19,23-29,33-40,44,48-49H,11-12,16,18,20-22H2,1-10H3/b14-13+,17-15+/t23-,24-,25-,26+,27+,28+,29-,33+,34-,35-,36-,37+,38+,39+,40+,41-/m1/s1",3,
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65,62,,,884.5245697320001,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O,,"InChI=1S/C45H76N2O15/c1-25-22-31(20-21-48)41(62-44-39(51)38(47(10)11)40(28(4)58-44)61-37-24-45(7,53)43(52)29(5)57-37)42(54-12)34(59-30(6)49)23-35(50)55-26(2)16-14-13-15-17-33(25)60-36-19-18-32(46(8)9)27(3)56-36/h13-15,17,21,25-29,31-34,36-44,51-53H,16,18-20,22-24H2,1-12H3/b14-13+,17-15+/t25-,26-,27-,28-,29+,31+,32+,33+,34-,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-/m1/s1",4,
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67,64,,,915.5191500040002,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,,"InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14-,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1",4,
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76,74,,,1065.5355879160002,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC.O=C(O)[C@H](O)[C@@H](O)C(=O)O,,"InChI=1S/C46H77NO17.C4H6O6/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35;5-1(3(7)8)2(6)4(9)10/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3;1-2,5-6H,(H,7,8)(H,9,10)/b15-14-,23-18+;/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-;1-,2-/m11/s1",4,
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62,59,,,842.5140050480001,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1O,,"InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27-,28+,29+,30+,31-,32+,34+,35+,36-,37-,38-,39+,40+,41+,42+,43-/m1/s1",4,
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64,61,,,868.5660406200002,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@H](C)C[C@H](C)C2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,,"InChI=1S/C46H80N2O13/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3/b15-14+,25-19+/t26-,27+,28-,29+,30-,31-,32+,33-,35-,36-,38+,39-,40-,41-,42-,43-,44-,45+,46-/m1/s1",4,
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43,42,,,597.3512968319999,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO,,"InChI=1S/C31H51NO10/c1-8-25-22(16-34)13-17(2)9-10-23(35)18(3)14-21(11-12-33)30(19(4)24(36)15-26(37)41-25)42-31-29(39)27(32(6)7)28(38)20(5)40-31/h9-10,12-13,18-22,24-25,27-31,34,36,38-39H,8,11,14-16H2,1-7H3/b10-9+,17-13+/t18-,19+,20-,21+,22-,24-,25-,27+,28-,29-,30-,31+/m1/s1",2,
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17,17,,,240.208930136,O=C1CCCCCCCCCCCCCCO1,,InChI=1S/C15H28O2/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-15/h1-14H2,1,
|
||||
85,83,,,1191.603667476,CC[C@H]1OC(=O)C[C@@H](OC(C)=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@@H]3C[C@@H](C)[C@H](OC(=O)CC(C)C)[C@](C)(O)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC.O=C(O)[C@H](O)[C@@H](O)C(=O)O,,"InChI=1S/C53H87NO19.C4H6O6/c1-16-38-36(26-65-52-49(64-15)48(63-14)44(60)32(8)66-52)22-28(4)17-18-37(57)29(5)23-35(19-20-55)46(31(7)39(68-34(10)56)25-41(59)69-38)72-51-45(61)43(54(12)13)47(33(9)67-51)71-42-24-30(6)50(53(11,62)73-42)70-40(58)21-27(2)3;5-1(3(7)8)2(6)4(9)10/h17-18,20,22,27,29-33,35-36,38-39,42-52,60-62H,16,19,21,23-26H2,1-15H3;1-2,5-6H,(H,7,8)(H,9,10)/b18-17-,28-22-;/t29-,30-,31+,32-,33-,35+,36-,38-,39-,42+,43-,44-,45-,46-,47-,48-,49-,50+,51+,52-,53-;1-,2-/m11/s1",4,
|
||||
69,67,,,966.542935826,O=P(O)(O)O.[H][C@@]1(O[C@H]2[C@@H](CCN3C[C@H](C)C[C@H](C)C3)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@@H]2C)O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,,"InChI=1S/C46H80N2O13.H3O4P/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45;1-5(2,3)4/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3;(H3,1,2,3,4)/b15-14+,25-19+;/t26-,27+,28-,29+,30-,31-,32+,33-,35-,36-,38+,39-,40-,41-,42-,43-,44-,45+,46-;/m1./s1",4,
|
||||
46,45,,,622.408083436,[H][C@]1([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC(=O)/C(OC)=C/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@@H]1OC,,"InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/b14-12+,20-13+,21-16+,29-17-/t22-,23+,24-,25-,26-,27+,28-,30-,31+,32+,33+,35+/m0/s1",2,
|
||||
59,57,,,813.4510704439999,CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC,,"InChI=1S/C41H67NO15/c1-11-30(45)54-29-21-32(47)51-24(4)16-14-13-15-17-28(44)23(3)20-27(18-19-43)37(38(29)50-10)57-40-35(48)34(42(8)9)36(25(5)53-40)56-33-22-41(7,49)39(26(6)52-33)55-31(46)12-2/h13-15,17,19,23-29,33-40,44,48-49H,11-12,16,18,20-22H2,1-10H3/b14-13+,17-15+/t23-,24-,25-,26+,27+,28+,29-,33+,34-,35-,36-,37+,38+,39+,40+,41-/m1/s1",3,
|
||||
60,58,,,827.466720508,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O,,"InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1",3,
|
||||
55,52,,,733.5241162319999,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCCC2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCC1,,"InChI=1S/C41H71N3O8/c1-8-35-32(26-44-20-13-10-14-21-44)23-27(2)15-16-33(45)28(3)24-31(17-22-43-18-11-9-12-19-43)40(29(4)34(46)25-36(47)51-35)52-41-39(49)37(42(6)7)38(48)30(5)50-41/h15-16,23,28-32,34-35,37-41,46,48-49H,8-14,17-22,24-26H2,1-7H3/b16-15+,27-23+/t28-,29+,30-,31+,32-,34-,35-,37+,38-,39-,40-,41+/m1/s1",4,
|
||||
67,64,,,915.5191500040002,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,,"InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14-,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1",4,
|
||||
76,74,,,1065.5355879160002,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC.O=C(O)[C@H](O)[C@@H](O)C(=O)O,,"InChI=1S/C46H77NO17.C4H6O6/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35;5-1(3(7)8)2(6)4(9)10/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3;1-2,5-6H,(H,7,8)(H,9,10)/b15-14-,23-18+;/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-;1-,2-/m11/s1",4,
|
||||
62,59,,,842.5140050480001,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1O,,"InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27-,28+,29+,30+,31-,32+,34+,35+,36-,37-,38-,39+,40+,41+,42+,43-/m1/s1",4,
|
||||
65,62,,,884.5245697320001,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O,,"InChI=1S/C45H76N2O15/c1-25-22-31(20-21-48)41(62-44-39(51)38(47(10)11)40(28(4)58-44)61-37-24-45(7,53)43(52)29(5)57-37)42(54-12)34(59-30(6)49)23-35(50)55-26(2)16-14-13-15-17-33(25)60-36-19-18-32(46(8)9)27(3)56-36/h13-15,17,21,25-29,31-34,36-44,51-53H,16,18-20,22-24H2,1-12H3/b14-13+,17-15+/t25-,26-,27-,28-,29+,31+,32+,33+,34-,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-/m1/s1",4,
|
||||
64,61,,,868.5660406200002,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@H](C)C[C@H](C)C2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,,"InChI=1S/C46H80N2O13/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3/b15-14+,25-19+/t26-,27+,28-,29+,30-,31-,32+,33-,35-,36-,38+,39-,40-,41-,42-,43-,44-,45+,46-/m1/s1",4,
|
||||
45,44,,,622.4080834359999,CO/C1=C\C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)C([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC1=O,,"InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/b14-12+,20-13+,21-16+,29-17-/t22-,23+,24-,25-,26-,27+,28-,30-,31+,32+,33?,35+/m0/s1",2,
|
||||
num_bonds,num_atoms,_original_file,_batch_id,mol_weight,smiles,_source_file,inchi,num_rings,_ring_size,ring_composition,filter_reason,has_bridged_ring
|
||||
18,18,,,254.188194692,O=C1CCCCCCCCCCC(=O)OCCC1,,InChI=1S/C15H26O3/c16-14-10-7-5-3-1-2-4-6-8-12-15(17)18-13-9-11-14/h1-13H2,1,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
19,19,,,269.199093724,O=C1CCCCCCCCCC/C(=N\O)CCCO1,,"InChI=1S/C15H27NO3/c17-15-12-8-6-4-2-1-3-5-7-10-14(16-18)11-9-13-19-15/h18H,1-13H2/b16-14+",1,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
17,17,,,240.208930136,O=C1CCCCCCCCCCCCCCO1,,InChI=1S/C15H28O2/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-15/h1-14H2,1,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
18,18,,,254.2245802,CC1CCCCCCCCCCCCCOC1=O,,"InChI=1S/C16H30O2/c1-15-13-11-9-7-5-3-2-4-6-8-10-12-14-18-16(15)17/h15H,2-14H2,1H3",1,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
18,18,,,254.188194692,O=C1CCCCCCCCCCC(=O)OCCC1,,InChI=1S/C15H26O3/c16-14-10-7-5-3-1-2-4-6-8-12-15(17)18-13-9-11-14/h1-13H2,1,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
18,18,,,256.203844756,O=C1CCCCCCCCCCC(O)CCCO1,,"InChI=1S/C15H28O3/c16-14-10-7-5-3-1-2-4-6-8-12-15(17)18-13-9-11-14/h14,16H,1-13H2",1,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
17,17,,,240.208930136,O=C1CCCCCCCCCCCCCCO1,,InChI=1S/C15H28O2/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-15/h1-14H2,1,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
18,18,,,256.203844756,O=C1CCCCCCCCCCC(O)CCCO1,,"InChI=1S/C15H28O3/c16-14-10-7-5-3-1-2-4-6-8-12-15(17)18-13-9-11-14/h14,16H,1-13H2",1,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
18,18,,,254.188194692,O=C1CCCCCCCCCCC(=O)OCCC1,,InChI=1S/C15H26O3/c16-14-10-7-5-3-1-2-4-6-8-12-15(17)18-13-9-11-14/h1-13H2,1,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
18,18,,,254.2245802,CC1CCCCCCCCCCCCCOC1=O,,"InChI=1S/C16H30O2/c1-15-13-11-9-7-5-3-2-4-6-8-10-12-14-18-16(15)17/h15H,2-14H2,1H3",1,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
19,19,,,269.199093724,O=C1CCCCCCCCCCC(=NO)CCCO1,,"InChI=1S/C15H27NO3/c17-15-12-8-6-4-2-1-3-5-7-10-14(16-18)11-9-13-19-15/h18H,1-13H2",1,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
18,18,,,256.203844756,O=C1CCCCCCCCCCCC(O)CCO1,,"InChI=1S/C15H28O3/c16-14-10-8-6-4-2-1-3-5-7-9-11-15(17)18-13-12-14/h14,16H,1-13H2",1,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
46,45,,,622.408083436,[H][C@]1([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC(=O)C(OC)=CC(C)=C[C@@H](C)[C@@H](O)[C@@H](C)CC(C)=CC=C[C@@H]1OC,,"InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/t22-,23+,24-,25-,26-,27+,28-,30-,31+,32+,33+,35+/m0/s1",2,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
65,62,,,884.5245697320001,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)C=CC=CC[C@@H](C)OC(=O)C[C@H]1OC(C)=O,,"InChI=1S/C45H76N2O15/c1-25-22-31(20-21-48)41(62-44-39(51)38(47(10)11)40(28(4)58-44)61-37-24-45(7,53)43(52)29(5)57-37)42(54-12)34(59-30(6)49)23-35(50)55-26(2)16-14-13-15-17-33(25)60-36-19-18-32(46(8)9)27(3)56-36/h13-15,17,21,25-29,31-34,36-44,51-53H,16,18-20,22-24H2,1-12H3/t25-,26-,27-,28-,29+,31+,32+,33+,34-,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-/m1/s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
60,58,,,827.4667205080001,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1OC(C)=O,,"InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1",3,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
69,67,,,966.542935826,O=P(O)(O)O.[H][C@@]1(O[C@H]2[C@@H](CCN3C[C@H](C)C[C@H](C)C3)C[C@@H](C)C(=O)C=CC(C)=C[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@@H]2C)O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,,"InChI=1S/C46H80N2O13.H3O4P/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45;1-5(2,3)4/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3;(H3,1,2,3,4)/t26-,27+,28-,29+,30-,31-,32+,33-,35-,36-,38+,39-,40-,41-,42-,43-,44-,45+,46-;/m1./s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
87,85,,,1191.603667476,O=C(O)[C@@H](O)[C@@H](O)C(=O)O.[H][C@]1(O[C@H]2[C@H](N(C)C)[C@@H](O)[C@]([H])(O[C@H]3[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@H](CO[C@@H]4O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]4OC)[C@@H](CC)OC(=O)C[C@@H](OC(C)=O)[C@@H]3C)O[C@@H]2C)C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O1,,"InChI=1S/C53H87NO19.C4H6O6/c1-16-38-36(26-65-52-49(64-15)48(63-14)44(60)31(7)67-52)22-28(4)17-18-37(57)29(5)23-35(19-20-55)46(30(6)39(69-34(10)56)24-41(59)70-38)73-51-45(61)43(54(12)13)47(32(8)68-51)72-42-25-53(11,62)50(33(9)66-42)71-40(58)21-27(2)3;5-1(3(7)8)2(6)4(9)10/h17-18,20,22,27,29-33,35-36,38-39,42-52,60-62H,16,19,21,23-26H2,1-15H3;1-2,5-6H,(H,7,8)(H,9,10)/t29-,30+,31-,32-,33+,35+,36-,38-,39-,42+,43-,44-,45-,46-,47-,48-,49-,50+,51+,52-,53-;1-,2+/m1./s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
59,57,,,813.4510704440002,CCC(=O)O[C@@H]1CC(=O)O[C@H](C)CC=CC=C[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC,,"InChI=1S/C41H67NO15/c1-11-30(45)54-29-21-32(47)51-24(4)16-14-13-15-17-28(44)23(3)20-27(18-19-43)37(38(29)50-10)57-40-35(48)34(42(8)9)36(25(5)53-40)56-33-22-41(7,49)39(26(6)52-33)55-31(46)12-2/h13-15,17,19,23-29,33-40,44,48-49H,11-12,16,18,20-22H2,1-10H3/t23-,24-,25-,26+,27+,28+,29-,33+,34-,35-,36-,37+,38+,39+,40+,41-/m1/s1",3,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
62,59,,,842.5140050480001,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)C=CC=CC[C@@H](C)OC(=O)C[C@H]1O,,"InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/t24-,25-,26-,27-,28+,29+,30+,31-,32+,34+,35+,36-,37-,38-,39+,40+,41+,42+,43-/m1/s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
45,44,,,622.408083436,COC1=CC(C)=C[C@@H](C)[C@@H](O)[C@@H](C)CC(C)=CC=C[C@H](OC)C([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC1=O,,"InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/t22-,23+,24-,25-,26-,27+,28-,30-,31+,32+,33?,35+/m0/s1",2,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
59,57,,,813.4510704440002,CCC(=O)O[C@@H]1[C@@H](C)O[C@H](O[C@@H]2[C@@H](N(C)C)[C@H](O)[C@@H](O[C@@H]3[C@H](CC=O)C[C@H](C)[C@H](O)C=CC=CC[C@H](C)OC(=O)C[C@@H](OC(=O)CC)[C@H]3OC)O[C@H]2C)C[C@]1(C)O,,"InChI=1S/C41H67NO15/c1-11-30(45)54-29-21-32(47)51-24(4)16-14-13-15-17-28(44)23(3)20-27(18-19-43)37(38(29)50-10)57-40-35(48)34(42(8)9)36(25(5)53-40)56-33-22-41(7,49)39(26(6)52-33)55-31(46)12-2/h13-15,17,19,23-29,33-40,44,48-49H,11-12,16,18,20-22H2,1-10H3/t23-,24-,25-,26+,27+,28+,29+,33+,34-,35-,36-,37+,38+,39+,40+,41-/m0/s1",3,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
76,73,,,1041.5872295640002,CC[C@H]1OC(=O)C[C@@H](OC(C)=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,,"InChI=1S/C53H87NO19/c1-16-38-36(26-65-52-49(64-15)48(63-14)44(60)31(7)67-52)22-28(4)17-18-37(57)29(5)23-35(19-20-55)46(30(6)39(69-34(10)56)24-41(59)70-38)73-51-45(61)43(54(12)13)47(32(8)68-51)72-42-25-53(11,62)50(33(9)66-42)71-40(58)21-27(2)3/h17-18,20,22,27,29-33,35-36,38-39,42-52,60-62H,16,19,21,23-26H2,1-15H3/t29-,30+,31-,32-,33+,35+,36-,38-,39-,42+,43-,44-,45-,46-,47-,48-,49-,50+,51+,52-,53-/m1/s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
55,52,,,733.5241162319999,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](OC2O[C@@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CCN2CCCCC2)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CN1CCCCC1,,"InChI=1S/C41H71N3O8/c1-8-35-32(26-44-20-13-10-14-21-44)23-27(2)15-16-33(45)28(3)24-31(17-22-43-18-11-9-12-19-43)40(29(4)34(46)25-36(47)51-35)52-41-39(49)37(42(6)7)38(48)30(5)50-41/h15-16,23,28-32,34-35,37-41,46,48-49H,8-14,17-22,24-26H2,1-7H3/t28-,29+,30+,31+,32-,34-,35-,37+,38-,39+,40-,41?/m1/s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
64,61,,,868.56604062,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](OC2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@H](C)C[C@H](C)C2)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,,"InChI=1S/C46H80N2O13/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3/t26-,27+,28-,29+,30-,31-,32+,33-,35-,36-,38+,39-,40-,41-,42-,43-,44-,45?,46-/m1/s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
65,62,,,884.5245697319999,CO[C@@H]1[C@@H](OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(N(C)C)C2O)[C@@H](CC=O)C[C@@H](C)[C@@H](OC2CCC(N(C)C)C(C)O2)C=CC=CC[C@@H](C)OC(=O)C[C@H]1OC(C)=O,,"InChI=1S/C45H76N2O15/c1-25-22-31(20-21-48)41(62-44-39(51)38(47(10)11)40(28(4)58-44)61-37-24-45(7,53)43(52)29(5)57-37)42(54-12)34(59-30(6)49)23-35(50)55-26(2)16-14-13-15-17-33(25)60-36-19-18-32(46(8)9)27(3)56-36/h13-15,17,21,25-29,31-34,36-44,51-53H,16,18-20,22-24H2,1-12H3/t25-,26-,27?,28?,29?,31+,32?,33+,34-,36?,37?,38?,39?,40?,41+,42+,43?,44?,45?/m1/s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
64,61,,,868.56604062,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](OC2OC(C)C(O)C(N(C)C)C2O)[C@@H](CCN2C[C@H](C)C[C@H](C)C2)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1COC1OC(C)C(O)C(OC)C1OC,,"InChI=1S/C46H80N2O13/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3/t26-,27+,28-,29+,30?,31?,32+,33-,35-,36-,38?,39?,40?,41?,42-,43?,44?,45?,46?/m1/s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
76,74,,,1065.5355879160004,CC[C@@H]1OC(=O)C[C@H](O)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@H]1O[C@@H](C)[C@H](O)[C@H](OC)[C@@H]1OC.O=C(O)[C@H](O)[C@@H](O)C(=O)O,,"InChI=1S/C46H77NO17.C4H6O6/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35;5-1(3(7)8)2(6)4(9)10/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3;1-2,5-6H,(H,7,8)(H,9,10)/t24-,25-,26+,27-,28+,29+,30-,32+,33+,35+,36-,37+,38-,39-,40-,41+,42+,43+,44+,45+,46-;1-,2-/m11/s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
62,59,,,842.5140050480002,CO[C@@H]1[C@@H](OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(N(C)C)C2O)[C@@H](CC=O)C[C@@H](C)[C@@H](OC2CCC(N(C)C)C(C)O2)C=CC=CC[C@@H](C)OC(=O)C[C@H]1O,,"InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/t24-,25-,26?,27?,28?,29+,30?,31-,32+,34?,35?,36?,37?,38?,39+,40+,41?,42?,43?/m1/s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
27,27,,,384.2148033639999,CC1CCCCCCCCCC(OC(=O)CCC(=O)O)C(O)C=CC(=O)O1,,"InChI=1S/C20H32O7/c1-15-9-7-5-3-2-4-6-8-10-17(16(21)11-13-19(24)26-15)27-20(25)14-12-18(22)23/h11,13,15-17,21H,2-10,12,14H2,1H3,(H,22,23)",1,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
27,27,,,382.1991533,CC1CCCCCCCCCC(OC(=O)CCC(=O)O)C(=O)C=CC(=O)O1,,"InChI=1S/C20H30O7/c1-15-9-7-5-3-2-4-6-8-10-17(16(21)11-13-19(24)26-15)27-20(25)14-12-18(22)23/h11,13,15,17H,2-10,12,14H2,1H3,(H,22,23)",1,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
59,57,,,785.456155824,[H]C1(OC2C(C)OC([H])(OC3C(CC=O)CC(C)C(O)C=CC=CCC(C)OC(=O)CC(O)C3OC)C(O)C2N(C)C)CC(C)(O)C(OC(=O)CC(C)C)C(C)O1,,"InChI=1S/C40H67NO14/c1-22(2)18-30(45)53-38-26(6)51-32(21-40(38,7)48)54-35-25(5)52-39(34(47)33(35)41(8)9)55-36-27(16-17-42)19-23(3)28(43)15-13-11-12-14-24(4)50-31(46)20-29(44)37(36)49-10/h11-13,15,17,22-29,32-39,43-44,47-48H,14,16,18-21H2,1-10H3",3,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
78,76,,,1065.5355879160004,O=C(O)C(O)C(O)C(=O)O.[H]C1(OC2C(C)OC([H])(OC3C(CC=O)CC(C)C(=O)C=CC(C)=CC(COC4OC(C)C(O)C(OC)C4OC)C(CC)OC(=O)CC(O)C3C)C(O)C2N(C)C)CC(C)(O)C(O)C(C)O1,,"InChI=1S/C46H77NO17.C4H6O6/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35;5-1(3(7)8)2(6)4(9)10/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3;1-2,5-6H,(H,7,8)(H,9,10)",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
51,49,,,701.3986409479999,COC1C(O)CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C(N(C)C)C1O,,"InChI=1S/C35H59NO13/c1-19-16-23(14-15-37)31(32(44-8)25(39)17-26(40)45-20(2)12-10-9-11-13-24(19)38)49-34-29(41)28(36(6)7)30(21(3)47-34)48-27-18-35(5,43)33(42)22(4)46-27/h9-11,13,15,19-25,27-34,38-39,41-43H,12,14,16-18H2,1-8H3",3,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
21,21,,,300.19367399600003,CC1OC(=O)C=CC(O)C(O)CCCCCCCCC1O,,"InChI=1S/C16H28O5/c1-12-13(17)8-6-4-2-3-5-7-9-14(18)15(19)10-11-16(20)21-12/h10-15,17-19H,2-9H2,1H3",1,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
44,44,,,604.3975187519999,[H]C1(C(C)C(O)C(C)C(=O)C=CC(C)C(O)C(C)C)OC(=O)C(OC)=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC1OC,,"InChI=1S/C35H56O8/c1-20(2)31(37)23(5)15-16-28(36)26(8)33(39)27(9)34-29(41-10)14-12-13-21(3)17-24(6)32(38)25(7)18-22(4)19-30(42-11)35(40)43-34/h12-16,18-20,23-27,29,31-34,37-39H,17H2,1-11H3",1,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
51,50,,,690.397912676,[H]C1(C(C)C(O)C(C)C2(O)CC(OC(=O)C=CC(=O)O)C(C)C(CC)O2)OC(=O)C(C)=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC1OC,,"InChI=1S/C38H58O11/c1-11-29-26(7)31(47-33(41)16-15-32(39)40)20-38(45,49-29)28(9)35(43)27(8)36-30(46-10)14-12-13-21(2)17-23(4)34(42)24(5)18-22(3)19-25(6)37(44)48-36/h12-16,18-19,23-24,26-31,34-36,42-43,45H,11,17,20H2,1-10H3,(H,39,40)",2,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
60,58,,,799.4718058880001,[H]C1(OC2C(C)OC([H])(OC3C(CC=O)CC(C)C(O)C=CC=CCC(C)OC(=O)CC(O)C3OC)C(O)C2N(C)C)CC(C)(O)C(OC(=O)CCCCC)C(C)O1,,"InChI=1S/C41H69NO14/c1-10-11-13-18-31(46)54-39-27(5)52-33(23-41(39,6)49)55-36-26(4)53-40(35(48)34(36)42(7)8)56-37-28(19-20-43)21-24(2)29(44)17-15-12-14-16-25(3)51-32(47)22-30(45)38(37)50-9/h12,14-15,17,20,24-30,33-40,44-45,48-49H,10-11,13,16,18-19,21-23H2,1-9H3",3,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
59,57,,,776.471077616,[H]C1(OC2CC(O)C(O)C(C)O2)CC(O)(C(C)C(O)C(C)C2([H])OC(=O)C(OC)=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC2OC)OC(C=CC=CC)C1C,,"InChI=1S/C43H68O12/c1-12-13-14-17-33-28(6)36(53-37-22-32(44)40(47)31(9)52-37)23-43(49,55-33)30(8)39(46)29(7)41-34(50-10)18-15-16-24(2)19-26(4)38(45)27(5)20-25(3)21-35(51-11)42(48)54-41/h12-18,20-21,26-34,36-41,44-47,49H,19,22-23H2,1-11H3",3,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
51,50,,,704.4135627400001,COC1C=CC=C(C)CC(C)C(O)C(C)C=C(C)C=C(C)C(=O)OC1C(C)C(O)C(C)C1(O)CC(OC(=O)C=CC(=O)O)C(C)C(C(C)C)O1,,"InChI=1S/C39H60O11/c1-21(2)36-27(8)31(48-33(42)16-15-32(40)41)20-39(46,50-36)29(10)35(44)28(9)37-30(47-11)14-12-13-22(3)17-24(5)34(43)25(6)18-23(4)19-26(7)38(45)49-37/h12-16,18-19,21,24-25,27-31,34-37,43-44,46H,17,20H2,1-11H3,(H,40,41)",2,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
35,34,,,491.270544412,CC1=CCC(C(C)=Cc2csc(C)n2)OC(=O)CC(O)C(C)(C)C(=O)C(C)C(O)C(C)CCC1,,"InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3",2,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
60,58,,,815.44559114,COC1=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC(OC)C(C(C)C(O)C(C)C2(O)CC(OC(=O)C=CC(=O)NC3=C(O)CCC3=O)C(C)C(C(C)C)O2)OC1=O,,"InChI=1S/C44H65NO13/c1-23(2)41-28(7)35(56-37(49)18-17-36(48)45-38-31(46)15-16-32(38)47)22-44(53,58-41)30(9)40(51)29(8)42-33(54-10)14-12-13-24(3)19-26(5)39(50)27(6)20-25(4)21-34(55-11)43(52)57-42/h12-14,17-18,20-21,23,26-30,33,35,39-42,46,50-51,53H,15-16,19,22H2,1-11H3,(H,45,48)",3,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
61,59,,,813.451070444,[H]C1(OC2C(C)OC([H])(OC3C(CC=O)CC(C)C(O)C=CC=CCC(C)OC(=O)CC(OC(C)=O)C3OC)C(O)C2N(C)C)CC(C)(O)C(OC(=O)CCC)C(C)O1,,"InChI=1S/C41H67NO15/c1-11-15-31(46)55-39-26(5)52-33(22-41(39,7)49)56-36-25(4)53-40(35(48)34(36)42(8)9)57-37-28(18-19-43)20-23(2)29(45)17-14-12-13-16-24(3)51-32(47)21-30(38(37)50-10)54-27(6)44/h12-14,17,19,23-26,28-30,33-40,45,48-49H,11,15-16,18,20-22H2,1-10H3",3,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
58,56,,,771.44050576,[H]C1(OC2C(C)OC([H])(OC3C(CC=O)CC(C)C(O)C=CC=CCC(C)OC(=O)CC(O)C3OC)C(O)C2N(C)C)CC(C)(O)C(OC(=O)CCC)C(C)O1,,"InChI=1S/C39H65NO14/c1-10-14-29(44)52-37-25(5)50-31(21-39(37,6)47)53-34-24(4)51-38(33(46)32(34)40(7)8)54-35-26(17-18-41)19-22(2)27(42)16-13-11-12-15-23(3)49-30(45)20-28(43)36(35)48-9/h11-13,16,18,22-28,31-38,42-43,46-47H,10,14-15,17,19-21H2,1-9H3",3,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
69,67,,,966.5429358260002,O=P(O)(O)O.[H]C1(OC2C(CCN3CC(C)CC(C)C3)CC(C)C(=O)C=CC(C)=CC(COC3OC(C)C(O)C(OC)C3OC)C(CC)OC(=O)CC(O)C2C)OC(C)C(O)C(N(C)C)C1O,,"InChI=1S/C46H80N2O13.H3O4P/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45;1-5(2,3)4/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3;(H3,1,2,3,4)",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
64,61,,,868.5660406200001,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)C(CCN2C[C@H](C)C[C@H](C)C2)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,,"InChI=1S/C46H80N2O13/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3/t26-,27+,28-,29+,30-,31-,32?,33-,35-,36-,38+,39-,40-,41-,42-,43-,44-,45+,46-/m1/s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
62,59,,,842.5140050480002,COC1[C@H](O)CC(=O)O[C@H](C)CC=CC=C[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,,"InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/t24-,25-,26-,27-,28+,29+,30+,31-,32+,34+,35+,36-,37-,38-,39+,40?,41+,42+,43-/m1/s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
50,49,,,690.3979126759999,CC[C@H]1O[C@@](O)([C@@H](C)[C@H](O)[C@H](C)C2OC(=O)C(C)=CC(C)=C[C@@H](C)[C@@H](O)[C@@H](C)CC(C)=CC=C[C@@H]2OC)C[C@@H](OC(=O)C=CC(=O)O)[C@H]1C,,"InChI=1S/C38H58O11/c1-11-29-26(7)31(47-33(41)16-15-32(39)40)20-38(45,49-29)28(9)35(43)27(8)36-30(46-10)14-12-13-21(2)17-23(4)34(42)24(5)18-22(3)19-25(6)37(44)48-36/h12-16,18-19,23-24,26-31,34-36,42-43,45H,11,17,20H2,1-10H3,(H,39,40)/t23-,24+,26-,27-,28-,29+,30-,31+,34-,35+,36?,38+/m0/s1",2,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
58,56,,,799.4718058880001,CCCCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@@H](O)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)O,,"InChI=1S/C41H69NO14/c1-10-11-13-18-31(46)54-39-27(5)52-33(23-41(39,6)49)55-36-26(4)53-40(35(48)34(36)42(7)8)56-37-28(19-20-43)21-24(2)29(44)17-15-12-14-16-25(3)51-32(47)22-30(45)38(37)50-9/h12,14-15,17,20,24-30,33-40,44-45,48-49H,10-11,13,16,18-19,21-23H2,1-9H3/t24-,25-,26-,27+,28+,29+,30-,33+,34-,35-,36-,37+,38+,39+,40+,41-/m1/s1",3,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
59,57,,,813.4510704439999,CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@@H](OC(C)=O)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)O,,"InChI=1S/C41H67NO15/c1-11-15-31(46)55-39-26(5)52-33(22-41(39,7)49)56-36-25(4)53-40(35(48)34(36)42(8)9)57-37-28(18-19-43)20-23(2)29(45)17-14-12-13-16-24(3)51-32(47)21-30(38(37)50-10)54-27(6)44/h12-14,17,19,23-26,28-30,33-40,45,48-49H,11,15-16,18,20-22H2,1-10H3/t23-,24-,25-,26+,28+,29+,30-,33+,34-,35-,36-,37+,38+,39+,40+,41-/m1/s1",3,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
27,27,,,384.214803364,C[C@@H]1CCCCCCCCC[C@H](OC(=O)CCC(=O)O)[C@H](O)C=CC(=O)O1,,"InChI=1S/C20H32O7/c1-15-9-7-5-3-2-4-6-8-10-17(16(21)11-13-19(24)26-15)27-20(25)14-12-18(22)23/h11,13,15-17,21H,2-10,12,14H2,1H3,(H,22,23)/t15-,16-,17+/m1/s1",1,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
85,83,,,1191.603667476,CC[C@H]1OC(=O)C[C@@H](OC(C)=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC.O=C(O)[C@H](O)[C@@H](O)C(=O)O,,"InChI=1S/C53H87NO19.C4H6O6/c1-16-38-36(26-65-52-49(64-15)48(63-14)44(60)31(7)67-52)22-28(4)17-18-37(57)29(5)23-35(19-20-55)46(30(6)39(69-34(10)56)24-41(59)70-38)73-51-45(61)43(54(12)13)47(32(8)68-51)72-42-25-53(11,62)50(33(9)66-42)71-40(58)21-27(2)3;5-1(3(7)8)2(6)4(9)10/h17-18,20,22,27,29-33,35-36,38-39,42-52,60-62H,16,19,21,23-26H2,1-15H3;1-2,5-6H,(H,7,8)(H,9,10)/t29-,30+,31-,32-,33+,35+,36-,38-,39-,42+,43-,44-,45-,46-,47-,48-,49-,50+,51+,52-,53-;1-,2-/m11/s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
21,21,,,300.19367399600003,C[C@H]1OC(=O)C=C[C@@H](O)[C@@H](O)CCCCCCCC[C@@H]1O,,"InChI=1S/C16H28O5/c1-12-13(17)8-6-4-2-3-5-7-9-14(18)15(19)10-11-16(20)21-12/h10-15,17-19H,2-9H2,1H3/t12-,13+,14+,15-/m1/s1",1,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
27,27,,,382.1991533,C[C@@H]1CCCCCCCCC[C@H](OC(=O)CCC(=O)O)C(=O)C=CC(=O)O1,,"InChI=1S/C20H30O7/c1-15-9-7-5-3-2-4-6-8-10-17(16(21)11-13-19(24)26-15)27-20(25)14-12-18(22)23/h11,13,15,17H,2-10,12,14H2,1H3,(H,22,23)/t15-,17+/m1/s1",1,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
55,52,,,733.5241162320001,CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCCC2)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CN1CCCCC1,,"InChI=1S/C41H71N3O8/c1-8-35-32(26-44-20-13-10-14-21-44)23-27(2)15-16-33(45)28(3)24-31(17-22-43-18-11-9-12-19-43)40(29(4)34(46)25-36(47)51-35)52-41-39(49)37(42(6)7)38(48)30(5)50-41/h15-16,23,28-32,34-35,37-41,46,48-49H,8-14,17-22,24-26H2,1-7H3/t28-,29+,30-,31+,32-,34?,35-,37+,38-,39-,40-,41+/m1/s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
51,49,,,698.4353608040001,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@@H]2CC[C@H](N(C)C)[C@@H](C)O2)C=CC=CC[C@@H](C)OC(=O)C[C@H]1O,,"InChI=1S/C36H62N2O11/c1-21-19-25(17-18-39)34(49-36-33(43)31(38(7)8)32(42)24(4)47-36)35(44-9)27(40)20-29(41)45-22(2)13-11-10-12-14-28(21)48-30-16-15-26(37(5)6)23(3)46-30/h10-12,14,18,21-28,30-36,40,42-43H,13,15-17,19-20H2,1-9H3/t21-,22-,23-,24-,25+,26+,27-,28+,30-,31+,32-,33-,34+,35+,36+/m1/s1",3,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
71,69,,,1013.4960452100004,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)C(CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC.O=P(O)(O)O,,"InChI=1S/C46H77NO17.H3O4P/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35;1-5(2,3)4/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3;(H3,1,2,3,4)/t24-,25+,26-,27-,28+,29?,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-;/m1./s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
51,49,,,701.3986409479999,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1O,,"InChI=1S/C35H59NO13/c1-19-16-23(14-15-37)31(32(44-8)25(39)17-26(40)45-20(2)12-10-9-11-13-24(19)38)49-34-29(41)28(36(6)7)30(21(3)47-34)48-27-18-35(5,43)33(42)22(4)46-27/h9-11,13,15,19-25,27-34,38-39,41-43H,12,14,16-18H2,1-8H3/t19-,20-,21-,22+,23+,24+,25-,27+,28-,29-,30-,31+,32+,33+,34+,35-/m1/s1",3,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
60,58,,,815.4455911400001,COC1=CC(C)=C[C@@H](C)[C@@H](O)[C@@H](C)CC(C)=CC=C[C@H](OC)C([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](OC(=O)C=CC(=O)NC3=C(O)CCC3=O)[C@H](C)[C@@H](C(C)C)O2)OC1=O,,"InChI=1S/C44H65NO13/c1-23(2)41-28(7)35(56-37(49)18-17-36(48)45-38-31(46)15-16-32(38)47)22-44(53,58-41)30(9)40(51)29(8)42-33(54-10)14-12-13-24(3)19-26(5)39(50)27(6)20-25(4)21-34(55-11)43(52)57-42/h12-14,17-18,20-21,23,26-30,33,35,39-42,46,50-51,53H,15-16,19,22H2,1-11H3,(H,45,48)/t26-,27+,28-,29-,30-,33-,35+,39-,40+,41+,42?,44+/m0/s1",3,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
52,51,,,720.4084773600002,COC1=CC(C)=C[C@@H](C)[C@@H](O)[C@@H](C)CC(C)=CC=C[C@H](OC)C([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](OC(=O)C=CC(=O)O)[C@H](C)[C@@H](C(C)C)O2)OC1=O,,"InChI=1S/C39H60O12/c1-21(2)36-26(7)31(49-33(42)16-15-32(40)41)20-39(46,51-36)28(9)35(44)27(8)37-29(47-10)14-12-13-22(3)17-24(5)34(43)25(6)18-23(4)19-30(48-11)38(45)50-37/h12-16,18-19,21,24-29,31,34-37,43-44,46H,17,20H2,1-11H3,(H,40,41)/t24-,25+,26-,27-,28-,29-,31+,34-,35+,36+,37?,39+/m0/s1",2,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
51,49,,,698.4353608040001,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)C=CC=CC[C@@H](C)OC(=O)C[C@H]1O,,"InChI=1S/C36H62N2O11/c1-21-19-25(17-18-39)34(49-36-33(43)31(38(7)8)32(42)24(4)47-36)35(44-9)27(40)20-29(41)45-22(2)13-11-10-12-14-28(21)48-30-16-15-26(37(5)6)23(3)46-30/h10-12,14,18,21-28,30-36,40,42-43H,13,15-17,19-20H2,1-9H3/t21-,22-,23-,24-,25+,26+,27-,28+,30+,31+,32-,33-,34+,35+,36+/m1/s1",3,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
51,49,,,698.4353608040001,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](OC2CC[C@H](N(C)C)[C@@H](C)O2)C=CC=CC[C@@H](C)OC(=O)C[C@H]1O,,"InChI=1S/C36H62N2O11/c1-21-19-25(17-18-39)34(49-36-33(43)31(38(7)8)32(42)24(4)47-36)35(44-9)27(40)20-29(41)45-22(2)13-11-10-12-14-28(21)48-30-16-15-26(37(5)6)23(3)46-30/h10-12,14,18,21-28,30-36,40,42-43H,13,15-17,19-20H2,1-9H3/t21-,22-,23-,24-,25+,26+,27-,28+,30?,31+,32-,33-,34+,35+,36+/m1/s1",3,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
62,59,,,842.5140050480002,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3CC(C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)C=CC=CC[C@@H](C)OC(=O)C[C@H]1O,,"InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/t24-,25-,26-,27-,28+,29+,30+,31-,32+,34+,35+,36-,37-,38-,39+,40+,41+,42+,43?/m1/s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
60,58,,,827.4667205080001,COC1C(OC(C)=O)CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(OC(=O)CC(C)C)C(O)C(C)O2)C(N(C)C)C1O,,"InChI=1S/C42H69NO15/c1-23(2)19-33(48)58-42(8)22-34(53-27(6)40(42)50)56-37-26(5)54-41(36(49)35(37)43(9)10)57-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-32(47)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3",3,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
43,42,,,597.3512968319998,CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(O)C(N(C)C)C2O)C(CC=O)CC(C)C(=O)C=CC(C)=CC1CO,,"InChI=1S/C31H51NO10/c1-8-25-22(16-34)13-17(2)9-10-23(35)18(3)14-21(11-12-33)30(19(4)24(36)15-26(37)41-25)42-31-29(39)27(32(6)7)28(38)20(5)40-31/h9-10,12-13,18-22,24-25,27-31,34,36,38-39H,8,11,14-16H2,1-7H3",2,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
73,69,,,984.6133847360002,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCCC2)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,,"InChI=1S/C51H88N2O16/c1-13-38-35(27-63-50-47(62-12)46(61-11)42(57)31(5)65-50)23-28(2)17-18-36(54)29(3)24-34(19-22-53-20-15-14-16-21-53)44(30(4)37(55)25-39(56)67-38)69-49-43(58)41(52(9)10)45(32(6)66-49)68-40-26-51(8,60)48(59)33(7)64-40/h17-18,23,29-35,37-38,40-50,55,57-60H,13-16,19-22,24-27H2,1-12H3/t29-,30+,31-,32-,33+,34+,35-,37-,38-,40+,41-,42-,43-,44-,45-,46-,47-,48+,49+,50-,51-/m1/s1",5,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
71,69,,,1013.49604521,CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(N(C)C)C2O)C(CC=O)CC(C)C(=O)C=CC(C)=CC1COC1OC(C)C(O)C(OC)C1OC.O=P(O)(O)O,,"InChI=1S/C46H77NO17.H3O4P/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35;1-5(2,3)4/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3;(H3,1,2,3,4)",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
56,54,,,771.44050576,CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@@H](O)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)O,,"InChI=1S/C39H65NO14/c1-10-14-29(44)52-37-25(5)50-31(21-39(37,6)47)53-34-24(4)51-38(33(46)32(34)40(7)8)54-35-26(17-18-41)19-22(2)27(42)16-13-11-12-15-23(3)49-30(45)20-28(43)36(35)48-9/h11-13,16,18,22-28,31-38,42-43,46-47H,10,14-15,17,19-21H2,1-9H3/t22-,23-,24-,25+,26+,27+,28-,31+,32-,33-,34-,35+,36+,37+,38+,39-/m1/s1",3,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
55,52,,,733.5241162320001,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCCC2)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CN1CCCCC1,,"InChI=1S/C41H71N3O8/c1-8-35-32(26-44-20-13-10-14-21-44)23-27(2)15-16-33(45)28(3)24-31(17-22-43-18-11-9-12-19-43)40(29(4)34(46)25-36(47)51-35)52-41-39(49)37(42(6)7)38(48)30(5)50-41/h15-16,23,28-32,34-35,37-41,46,48-49H,8-14,17-22,24-26H2,1-7H3/t28-,29+,30-,31+,32-,34-,35-,37+,38-,39-,40-,41+/m1/s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
62,59,,,842.514005048,COC1C(O)CC(=O)OC(C)CC=CC=CC(OC2CCC(N(C)C)C(C)O2)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C(N(C)C)C1O,,"InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
43,43,,,604.3975187519999,COC1=CC(C)=C[C@@H](C)[C@@H](O)[C@@H](C)CC(C)=CC=C[C@H](OC)C([C@@H](C)[C@@H](O)[C@H](C)C(=O)/C=C/[C@H](C)[C@H](O)C(C)C)OC1=O,,"InChI=1S/C35H56O8/c1-20(2)31(37)23(5)15-16-28(36)26(8)33(39)27(9)34-29(41-10)14-12-13-21(3)17-24(6)32(38)25(7)18-22(4)19-30(42-11)35(40)43-34/h12-16,18-20,23-27,29,31-34,37-39H,17H2,1-11H3/b14-12?,16-15+,21-13?,22-18?,30-19?/t23-,24-,25+,26+,27-,29-,31+,32-,33-,34?/m0/s1",1,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
35,34,,,491.270544412,CC1=CC[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1,,"InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3/b16-11?,18-13+/t17-,19+,22-,23-,25-/m0/s1",2,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
52,51,,,720.4084773599998,COC1=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC(OC)C(C(C)C(O)C(C)C2(O)CC(OC(=O)/C=C/C(=O)O)C(C)C(C(C)C)O2)OC1=O,,"InChI=1S/C39H60O12/c1-21(2)36-26(7)31(49-33(42)16-15-32(40)41)20-39(46,51-36)28(9)35(44)27(8)37-29(47-10)14-12-13-22(3)17-24(5)34(43)25(6)18-23(4)19-30(48-11)38(45)50-37/h12-16,18-19,21,24-29,31,34-37,43-44,46H,17,20H2,1-11H3,(H,40,41)/b14-12?,16-15+,22-13?,23-18?,30-19?",2,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
57,55,,,776.4710776160001,C/C=C/C=C/[C@H]1O[C@@](O)([C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)C(OC)=CC(C)=C[C@@H](C)[C@@H](O)[C@@H](C)CC(C)=CC=C[C@@H]2OC)C[C@@H](O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@@H]1C,,"InChI=1S/C43H68O12/c1-12-13-14-17-33-28(6)36(53-37-22-32(44)40(47)31(9)52-37)23-43(49,55-33)30(8)39(46)29(7)41-34(50-10)18-15-16-24(2)19-26(4)38(45)27(5)20-25(3)21-35(51-11)42(48)54-41/h12-18,20-21,26-34,36-41,44-47,49H,19,22-23H2,1-11H3/b13-12+,17-14+,18-15?,24-16?,25-20?,35-21?/t26-,27+,28+,29-,30-,31+,32+,33+,34-,36+,37-,38-,39+,40+,41+,43+/m0/s1",3,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
57,55,,,785.456155824,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1O,,"InChI=1S/C40H67NO14/c1-22(2)18-30(45)53-38-26(6)51-32(21-40(38,7)48)54-35-25(5)52-39(34(47)33(35)41(8)9)55-36-27(16-17-42)19-23(3)28(43)15-13-11-12-14-24(4)50-31(46)20-29(44)37(36)49-10/h11-13,15,17,22-29,32-39,43-44,47-48H,14,16,18-21H2,1-10H3/t23-,24-,25-,26+,27+,28+,29-,32+,33-,34-,35-,36+,37+,38+,39+,40-/m1/s1",3,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
60,58,,,815.4455911399999,COC1=CC(C)=C[C@@H](C)[C@@H](O)[C@@H](C)CC(C)=CC=C[C@H](OC)C([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](OC(=O)/C=C/C(=O)NC3=C(O)CCC3=O)[C@H](C)[C@@H](C(C)C)O2)OC1=O,,"InChI=1S/C44H65NO13/c1-23(2)41-28(7)35(56-37(49)18-17-36(48)45-38-31(46)15-16-32(38)47)22-44(53,58-41)30(9)40(51)29(8)42-33(54-10)14-12-13-24(3)19-26(5)39(50)27(6)20-25(4)21-34(55-11)43(52)57-42/h12-14,17-18,20-21,23,26-30,33,35,39-42,46,50-51,53H,15-16,19,22H2,1-11H3,(H,45,48)/b14-12?,18-17+,24-13?,25-20?,34-21?/t26-,27+,28-,29-,30-,33-,35+,39-,40+,41+,42?,44+/m0/s1",3,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
51,50,,,704.4135627399999,CO[C@H]1C=CC=C(C)C[C@H](C)[C@H](O)[C@H](C)C=C(C)C=C(C)C(=O)OC1[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC(=O)/C=C/C(=O)O)[C@H](C)[C@@H](C(C)C)O1,,"InChI=1S/C39H60O11/c1-21(2)36-27(8)31(48-33(42)16-15-32(40)41)20-39(46,50-36)29(10)35(44)28(9)37-30(47-11)14-12-13-22(3)17-24(5)34(43)25(6)18-23(4)19-26(7)38(45)49-37/h12-16,18-19,21,24-25,27-31,34-37,43-44,46H,17,20H2,1-11H3,(H,40,41)/b14-12?,16-15+,22-13?,23-18?,26-19?/t24-,25+,27-,28-,29-,30-,31+,34-,35+,36+,37?,39+/m0/s1",2,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
75,73,,,1051.5199378520003,CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(N(C)C)C2O)C(C=O)CC(C)C(=O)C=CC(C)=CC1COC1OC(C)C(O)C(OC)C1OC.O=C(O)C(O)C(O)C(=O)O,,"InChI=1S/C45H75NO17.C4H6O6/c1-13-32-29(21-57-44-41(56-12)40(55-11)36(51)25(5)59-44)16-22(2)14-15-30(48)23(3)17-28(20-47)38(24(4)31(49)18-33(50)61-32)63-43-37(52)35(46(9)10)39(26(6)60-43)62-34-19-45(8,54)42(53)27(7)58-34;5-1(3(7)8)2(6)4(9)10/h14-16,20,23-29,31-32,34-44,49,51-54H,13,17-19,21H2,1-12H3;1-2,5-6H,(H,7,8)(H,9,10)",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
67,64,,,915.519150004,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,,"InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35-,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
65,62,,,884.5245697319999,COC1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)C(CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)C=CC=CC[C@@H](C)OC(=O)C[C@H]1OC(C)=O,,"InChI=1S/C45H76N2O15/c1-25-22-31(20-21-48)41(62-44-39(51)38(47(10)11)40(28(4)58-44)61-37-24-45(7,53)43(52)29(5)57-37)42(54-12)34(59-30(6)49)23-35(50)55-26(2)16-14-13-15-17-33(25)60-36-19-18-32(46(8)9)27(3)56-36/h13-15,17,21,25-29,31-34,36-44,51-53H,16,18-20,22-24H2,1-12H3/t25-,26-,27-,28-,29+,31?,32+,33+,34-,36+,37+,38-,39-,40-,41+,42?,43+,44+,45-/m1/s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
59,57,,,813.4510704439999,CCC(=O)OC1CC(=O)O[C@H](C)CC=CC=C[C@H](O)[C@H](C)CC(CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC,,"InChI=1S/C41H67NO15/c1-11-30(45)54-29-21-32(47)51-24(4)16-14-13-15-17-28(44)23(3)20-27(18-19-43)37(38(29)50-10)57-40-35(48)34(42(8)9)36(25(5)53-40)56-33-22-41(7,49)39(26(6)52-33)55-31(46)12-2/h13-15,17,19,23-29,33-40,44,48-49H,11-12,16,18,20-22H2,1-10H3/t23-,24-,25-,26+,27?,28+,29?,33+,34-,35-,36-,37+,38+,39+,40+,41-/m1/s1",3,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
85,83,,,1191.603667476,CC[C@H]1OC(=O)C[C@@H](OC(C)=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@@H]3C[C@@H](C)[C@H](OC(=O)CC(C)C)[C@](C)(O)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC.O=C(O)[C@H](O)[C@@H](O)C(=O)O,,"InChI=1S/C53H87NO19.C4H6O6/c1-16-38-36(26-65-52-49(64-15)48(63-14)44(60)32(8)66-52)22-28(4)17-18-37(57)29(5)23-35(19-20-55)46(31(7)39(68-34(10)56)25-41(59)69-38)72-51-45(61)43(54(12)13)47(33(9)67-51)71-42-24-30(6)50(53(11,62)73-42)70-40(58)21-27(2)3;5-1(3(7)8)2(6)4(9)10/h17-18,20,22,27,29-33,35-36,38-39,42-52,60-62H,16,19,21,23-26H2,1-15H3;1-2,5-6H,(H,7,8)(H,9,10)/t29-,30-,31+,32-,33-,35+,36-,38-,39-,42+,43-,44-,45-,46-,47-,48-,49-,50+,51+,52-,53-;1-,2-/m11/s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
51,49,,,701.3986409480001,COC1[C@H](O)CC(=O)O[C@H](C)CC=CC=C[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1O,,"InChI=1S/C35H59NO13/c1-19-16-23(14-15-37)31(32(44-8)25(39)17-26(40)45-20(2)12-10-9-11-13-24(19)38)49-34-29(41)28(36(6)7)30(21(3)47-34)48-27-18-35(5,43)33(42)22(4)46-27/h9-11,13,15,19-25,27-34,38-39,41-43H,12,14,16-18H2,1-8H3/t19-,20-,21-,22+,23+,24+,25-,27+,28-,29-,30-,31+,32?,33+,34+,35-/m1/s1",3,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
76,74,,,1065.5355879160002,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)C(CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC.O=C(O)[C@H](O)[C@@H](O)C(=O)O,,"InChI=1S/C46H77NO17.C4H6O6/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35;5-1(3(7)8)2(6)4(9)10/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3;1-2,5-6H,(H,7,8)(H,9,10)/t24-,25+,26-,27-,28+,29?,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-;1-,2-/m11/s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
55,52,,,733.5241162320001,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)C(CCN2CCCCC2)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CN1CCCCC1,,"InChI=1S/C41H71N3O8/c1-8-35-32(26-44-20-13-10-14-21-44)23-27(2)15-16-33(45)28(3)24-31(17-22-43-18-11-9-12-19-43)40(29(4)34(46)25-36(47)51-35)52-41-39(49)37(42(6)7)38(48)30(5)50-41/h15-16,23,28-32,34-35,37-41,46,48-49H,8-14,17-22,24-26H2,1-7H3/t28-,29+,30-,31?,32-,34-,35-,37+,38-,39-,40-,41+/m1/s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
60,58,,,827.466720508,COC1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1OC(C)=O,,"InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38+,39?,40+,41+,42-/m1/s1",3,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
62,59,,,842.514005048,COC1[C@@H](OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(N(C)C)C2O)C(CC=O)C[C@@H](C)[C@@H](OC2CCC(N(C)C)C(C)O2)C=CC=CC[C@@H](C)OC(=O)C[C@H]1O,,"InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/t24-,25-,26?,27?,28?,29?,30?,31-,32+,34?,35?,36?,37?,38?,39+,40?,41?,42?,43?/m1/s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
60,58,,,827.4667205080001,CO[C@@H]1C(OC2OC(C)[C@@H](OC3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1OC(C)=O,,"InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/t24-,25-,26?,27+,29+,30+,31-,34?,35-,36-,37-,38?,39+,40+,41?,42-/m1/s1",3,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
64,62,,,883.492935256,CCC(=O)O[C@H]1C(OC2[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@@H](OC(C)=O)[C@@H]2OC)OC(C)[C@@H](OC2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@@H]1N(C)C,,"InChI=1S/C45H73NO16/c1-13-34(50)59-42-38(46(10)11)39(61-37-24-45(9,53)43(29(7)56-37)60-35(51)21-25(2)3)28(6)57-44(42)62-40-31(19-20-47)22-26(4)32(49)18-16-14-15-17-27(5)55-36(52)23-33(41(40)54-12)58-30(8)48/h14-16,18,20,25-29,31-33,37-44,49,53H,13,17,19,21-24H2,1-12H3/t26-,27-,28?,29+,31+,32+,33-,37?,38+,39-,40?,41+,42-,43+,44?,45-/m1/s1",3,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
43,42,,,597.3512968319999,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO,,"InChI=1S/C31H51NO10/c1-8-25-22(16-34)13-17(2)9-10-23(35)18(3)14-21(11-12-33)30(19(4)24(36)15-26(37)41-25)42-31-29(39)27(32(6)7)28(38)20(5)40-31/h9-10,12-13,18-22,24-25,27-31,34,36,38-39H,8,11,14-16H2,1-7H3/t18-,19+,20-,21+,22-,24-,25-,27+,28-,29-,30-,31+/m1/s1",2,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
53,52,,,720.40847736,[H][C@]1([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](OC(=O)C=CC(=O)O)[C@H](C)[C@@H](C(C)C)O2)OC(=O)C(OC)=CC(C)=C[C@@H](C)[C@@H](O)[C@@H](C)CC(C)=CC=C[C@@H]1OC,,"InChI=1S/C39H60O12/c1-21(2)36-26(7)31(49-33(42)16-15-32(40)41)20-39(46,51-36)28(9)35(44)27(8)37-29(47-10)14-12-13-22(3)17-24(5)34(43)25(6)18-23(4)19-30(48-11)38(45)50-37/h12-16,18-19,21,24-29,31,34-37,43-44,46H,17,20H2,1-11H3,(H,40,41)/t24-,25+,26-,27-,28-,29-,31+,34-,35+,36+,37+,39+/m0/s1",2,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
44,44,,,604.3975187519999,[H][C@]1([C@@H](C)[C@@H](O)[C@H](C)C(=O)/C=C/[C@H](C)[C@H](O)C(C)C)OC(=O)C(OC)=CC(C)=C[C@@H](C)[C@@H](O)[C@@H](C)CC(C)=CC=C[C@@H]1OC,,"InChI=1S/C35H56O8/c1-20(2)31(37)23(5)15-16-28(36)26(8)33(39)27(9)34-29(41-10)14-12-13-21(3)17-24(6)32(38)25(7)18-22(4)19-30(42-11)35(40)43-34/h12-16,18-20,23-27,29,31-34,37-39H,17H2,1-11H3/b14-12?,16-15+,21-13?,22-18?,30-19?/t23-,24-,25+,26+,27-,29-,31+,32-,33-,34+/m0/s1",1,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
75,73,,,1051.519937852,CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(N(C)C)C2O)C(C=O)CC(C)C(=O)C=CC(C)=CC1COC1OC(C)C(O)C(OC)C1OC.O=C(O)C(O)C(O)C(=O)O,,"InChI=1S/C45H75NO17.C4H6O6/c1-13-32-29(21-57-44-41(56-12)40(55-11)36(51)25(5)59-44)16-22(2)14-15-30(48)23(3)17-28(20-47)38(24(4)31(49)18-33(50)61-32)63-43-37(52)35(46(9)10)39(26(6)60-43)62-34-19-45(8,54)42(53)27(7)58-34;5-1(3(7)8)2(6)4(9)10/h14-16,20,23-29,31-32,34-44,49,51-54H,13,17-19,21H2,1-12H3;1-2,5-6H,(H,7,8)(H,9,10)",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
35,34,,,491.2705444120001,CC1=CC[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1,,"InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3/b16-11?,18-13+/t17-,19+,22-,23-,25-/m0/s1",2,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
64,61,,,868.5660406200001,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@H](C)C[C@H](C)C2)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,,"InChI=1S/C46H80N2O13/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3/t26-,27+,28-,29+,30-,31-,32+,33-,35-,36-,38+,39-,40-,41-,42-,43-,44-,45+,46-/m1/s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
68,66,,,966.5429358260004,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@H](C)C[C@H](C)C2)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC.O=P(O)(O)O,,"InChI=1S/C46H80N2O13.H3O4P/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45;1-5(2,3)4/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3;(H3,1,2,3,4)/t26-,27+,28-,29+,30-,31-,32+,33-,35-,36-,38+,39-,40-,41-,42-,43-,44-,45+,46-;/m1./s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
62,59,,,842.5140050480002,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)C=CC=CC[C@@H](C)OC(=O)C[C@H]1O,,"InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/t24-,25-,26-,27-,28+,29+,30+,31-,32+,34+,35+,36-,37-,38-,39+,40+,41+,42+,43-/m1/s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
62,60,,,813.451070444,[H][C@]1(O[C@H]2[C@H](N(C)C)[C@@H](O)[C@]([H])(O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@@]([H])(OC(=O)CC)[C@@H]3OC)O[C@@H]2C)C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O1,,"InChI=1S/C41H67NO15/c1-11-30(45)54-29-21-32(47)51-24(4)16-14-13-15-17-28(44)23(3)20-27(18-19-43)37(38(29)50-10)57-40-35(48)34(42(8)9)36(25(5)53-40)56-33-22-41(7,49)39(26(6)52-33)55-31(46)12-2/h13-15,17,19,23-29,33-40,44,48-49H,11-12,16,18,20-22H2,1-10H3/t23-,24-,25-,26+,27+,28+,29-,33+,34-,35-,36-,37+,38+,39+,40+,41-/m1/s1",3,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
55,52,,,733.5241162320001,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCCC2)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CN1CCCCC1,,"InChI=1S/C41H71N3O8/c1-8-35-32(26-44-20-13-10-14-21-44)23-27(2)15-16-33(45)28(3)24-31(17-22-43-18-11-9-12-19-43)40(29(4)34(46)25-36(47)51-35)52-41-39(49)37(42(6)7)38(48)30(5)50-41/h15-16,23,28-32,34-35,37-41,46,48-49H,8-14,17-22,24-26H2,1-7H3/t28-,29+,30-,31+,32-,34-,35-,37+,38-,39-,40-,41+/m1/s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
60,58,,,827.4667205080001,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1OC(C)=O,,"InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1",3,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
69,66,,,915.519150004,[H][C@]1(O[C@H]2[C@H](N(C)C)[C@@H](O)[C@]([H])(O[C@H]3[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@H](CO[C@@H]4O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]4OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@@H]3C)O[C@@H]2C)C[C@@](C)(O)[C@@H](O)[C@H](C)O1,,"InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
40,39,,,491.2705444120001,[H][C@]1(O)[C@@]([H])(C)CCCC(C)=CC[C@@]([H])(C(C)=Cc2csc(C)n2)OC(=O)C[C@]([H])(O)C(C)(C)C(=O)[C@]1([H])C,,"InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3/t17-,19+,22-,23-,25-/m0/s1",2,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
85,83,,,1191.603667476,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(C)=O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](OC(=O)CC(C)C)[C@@H](OC)[C@H]1OC.O=C(O)[C@H](O)[C@@H](O)C(=O)O,,"InChI=1S/C53H87NO19.C4H6O6/c1-16-39-36(26-65-52-49(64-15)48(63-14)47(32(8)68-52)71-40(59)21-27(2)3)22-28(4)17-18-37(57)29(5)23-35(19-20-55)45(30(6)38(58)24-41(60)70-39)73-51-44(61)43(54(12)13)46(31(7)67-51)72-42-25-53(11,62)50(33(9)66-42)69-34(10)56;5-1(3(7)8)2(6)4(9)10/h17-18,20,22,27,29-33,35-36,38-39,42-52,58,61-62H,16,19,21,23-26H2,1-15H3;1-2,5-6H,(H,7,8)(H,9,10)/t29-,30+,31-,32-,33+,35+,36-,38-,39-,42+,43-,44-,45-,46-,47-,48-,49-,50+,51-,52-,53-;1-,2-/m11/s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
65,62,,,884.524569732,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)C=CC=CC[C@@H](C)OC(=O)C[C@H]1OC(C)=O,,"InChI=1S/C45H76N2O15/c1-25-22-31(20-21-48)41(62-44-39(51)38(47(10)11)40(28(4)58-44)61-37-24-45(7,53)43(52)29(5)57-37)42(54-12)34(59-30(6)49)23-35(50)55-26(2)16-14-13-15-17-33(25)60-36-19-18-32(46(8)9)27(3)56-36/h13-15,17,21,25-29,31-34,36-44,51-53H,16,18-20,22-24H2,1-12H3/t25-,26-,27-,28-,29+,31+,32+,33+,34-,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-/m1/s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
69,67,,,966.5429358260004,O=P(O)(O)O.[H][C@@]1(O[C@H]2[C@@H](CCN3C[C@H](C)C[C@H](C)C3)C[C@@H](C)C(=O)C=CC(C)=C[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@@H]2C)O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,,"InChI=1S/C46H80N2O13.H3O4P/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45;1-5(2,3)4/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3;(H3,1,2,3,4)/t26-,27+,28-,29+,30-,31-,32+,33-,35-,36-,38+,39-,40-,41-,42-,43-,44-,45+,46-;/m1./s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
65,62,,,868.5660406200002,[H][C@@]1(O[C@H]2[C@@H](CCN3C[C@H](C)C[C@H](C)C3)C[C@@H](C)C(=O)C=CC(C)=C[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@@H]2C)O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,,"InChI=1S/C46H80N2O13/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3/t26-,27+,28-,29+,30-,31-,32+,33-,35-,36-,38+,39-,40-,41-,42-,43-,44-,45+,46-/m1/s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
60,58,,,827.4667205080001,COC1C(OC(C)=O)CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(N(C)C)C1O,,"InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3",3,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
43,42,,,599.366946896,CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(O)C(N(C)C)C2O)C(CCO)CC(C)C(=O)C=CC(C)=CC1CO,,"InChI=1S/C31H53NO10/c1-8-25-22(16-34)13-17(2)9-10-23(35)18(3)14-21(11-12-33)30(19(4)24(36)15-26(37)41-25)42-31-29(39)27(32(6)7)28(38)20(5)40-31/h9-10,13,18-22,24-25,27-31,33-34,36,38-39H,8,11-12,14-16H2,1-7H3",2,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
45,44,,,622.408083436,COC1=CC(C)=C[C@@H](C)[C@@H](O)[C@@H](C)CC(C)=CC=C[C@H](OC)C([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC1=O,,"InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/t22-,23+,24-,25-,26-,27+,28-,30-,31+,32+,33?,35+/m0/s1",2,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
62,59,,,842.514005048,COC1C(O)CC(=O)OC(C)CC=CC=CC(OC2CCC(N(C)C)C(C)O2)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C(N(C)C)C1O,,"InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
85,83,,,1191.603667476,CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(OC3CC(C)(O)C(OC(C)=O)C(C)O3)C(N(C)C)C2O)C(CC=O)CC(C)C(=O)C=CC(C)=CC1COC1OC(C)C(OC(=O)CC(C)C)C(OC)C1OC.O=C(O)C(O)C(O)C(=O)O,,"InChI=1S/C53H87NO19.C4H6O6/c1-16-39-36(26-65-52-49(64-15)48(63-14)47(32(8)68-52)71-40(59)21-27(2)3)22-28(4)17-18-37(57)29(5)23-35(19-20-55)45(30(6)38(58)24-41(60)70-39)73-51-44(61)43(54(12)13)46(31(7)67-51)72-42-25-53(11,62)50(33(9)66-42)69-34(10)56;5-1(3(7)8)2(6)4(9)10/h17-18,20,22,27,29-33,35-36,38-39,42-52,58,61-62H,16,19,21,23-26H2,1-15H3;1-2,5-6H,(H,7,8)(H,9,10)",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
64,61,,,868.5660406200002,CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(O)C(N(C)C)C2O)C(CCN2CC(C)CC(C)C2)CC(C)C(=O)C=CC(C)=CC1COC1OC(C)C(O)C(OC)C1OC,,"InChI=1S/C46H80N2O13/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
68,66,,,966.5429358260004,CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(O)C(N(C)C)C2O)C(CCN2CC(C)CC(C)C2)CC(C)C(=O)C=CC(C)=CC1COC1OC(C)C(O)C(OC)C1OC.O=P(O)(O)O,,"InChI=1S/C46H80N2O13.H3O4P/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45;1-5(2,3)4/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3;(H3,1,2,3,4)",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
57,55,,,776.4710776160001,CC=CC=C[C@H]1O[C@@](O)([C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)C(OC)=CC(C)=C[C@@H](C)[C@@H](O)[C@@H](C)CC(C)=CC=C[C@@H]2OC)C[C@@H](O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@@H]1C,,"InChI=1S/C43H68O12/c1-12-13-14-17-33-28(6)36(53-37-22-32(44)40(47)31(9)52-37)23-43(49,55-33)30(8)39(46)29(7)41-34(50-10)18-15-16-24(2)19-26(4)38(45)27(5)20-25(3)21-35(51-11)42(48)54-41/h12-18,20-21,26-34,36-41,44-47,49H,19,22-23H2,1-11H3/t26-,27+,28+,29-,30-,31+,32+,33+,34-,36+,37-,38-,39+,40+,41+,43+/m0/s1",3,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
57,55,,,785.456155824,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1O,,"InChI=1S/C40H67NO14/c1-22(2)18-30(45)53-38-26(6)51-32(21-40(38,7)48)54-35-25(5)52-39(34(47)33(35)41(8)9)55-36-27(16-17-42)19-23(3)28(43)15-13-11-12-14-24(4)50-31(46)20-29(44)37(36)49-10/h11-13,15,17,22-29,32-39,43-44,47-48H,14,16,18-21H2,1-10H3/t23-,24-,25-,26+,27+,28+,29-,32+,33-,34-,35-,36+,37+,38+,39+,40-/m1/s1",3,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
51,50,,,704.4135627399999,CO[C@H]1C=CC=C(C)C[C@H](C)[C@H](O)[C@H](C)C=C(C)C=C(C)C(=O)OC1[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC(=O)C=CC(=O)O)[C@H](C)[C@@H](C(C)C)O1,,"InChI=1S/C39H60O11/c1-21(2)36-27(8)31(48-33(42)16-15-32(40)41)20-39(46,50-36)29(10)35(44)28(9)37-30(47-11)14-12-13-22(3)17-24(5)34(43)25(6)18-23(4)19-26(7)38(45)49-37/h12-16,18-19,21,24-25,27-31,34-37,43-44,46H,17,20H2,1-11H3,(H,40,41)/t24-,25+,27-,28-,29-,30-,31+,34-,35+,36+,37?,39+/m0/s1",2,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
43,43,,,604.3975187519999,COC1=CC(C)=C[C@@H](C)[C@@H](O)[C@@H](C)CC(C)=CC=C[C@H](OC)C([C@@H](C)[C@@H](O)[C@H](C)C(=O)C=C[C@H](C)[C@H](O)C(C)C)OC1=O,,"InChI=1S/C35H56O8/c1-20(2)31(37)23(5)15-16-28(36)26(8)33(39)27(9)34-29(41-10)14-12-13-21(3)17-24(6)32(38)25(7)18-22(4)19-30(42-11)35(40)43-34/h12-16,18-20,23-27,29,31-34,37-39H,17H2,1-11H3/t23-,24-,25+,26+,27-,29-,31+,32-,33-,34?/m0/s1",1,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
57,55,,,782.4816422999999,COC1=CC(C)=C[C@@H](C)[C@@H](O)[C@@H](C)CC(C)=CC=C[C@H](OC)C([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3OC)[C@H](C)[C@@H](C(C)C)O2)OC1=O,,"InChI=1S/C42H70O13/c1-21(2)37-26(7)32(53-41-39(51-13)36(46)35(45)29(10)52-41)20-42(48,55-37)28(9)34(44)27(8)38-30(49-11)16-14-15-22(3)17-24(5)33(43)25(6)18-23(4)19-31(50-12)40(47)54-38/h14-16,18-19,21,24-30,32-39,41,43-46,48H,17,20H2,1-13H3/t24-,25+,26-,27-,28-,29-,30-,32+,33-,34+,35-,36+,37+,38?,39+,41-,42+/m0/s1",3,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
56,54,,,771.44050576,CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@@H](O)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)O,,"InChI=1S/C39H65NO14/c1-10-14-29(44)52-37-25(5)50-31(21-39(37,6)47)53-34-24(4)51-38(33(46)32(34)40(7)8)54-35-26(17-18-41)19-22(2)27(42)16-13-11-12-15-23(3)49-30(45)20-28(43)36(35)48-9/h11-13,16,18,22-28,31-38,42-43,46-47H,10,14-15,17,19-21H2,1-9H3/t22-,23-,24-,25+,26+,27+,28-,31+,32-,33-,34-,35+,36+,37+,38+,39-/m1/s1",3,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
60,58,,,815.4455911399999,COC1=CC(C)=C[C@@H](C)[C@@H](O)[C@@H](C)CC(C)=CC=C[C@H](OC)C([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](OC(=O)C=CC(=O)NC3=C(O)CCC3=O)[C@H](C)[C@@H](C(C)C)O2)OC1=O,,"InChI=1S/C44H65NO13/c1-23(2)41-28(7)35(56-37(49)18-17-36(48)45-38-31(46)15-16-32(38)47)22-44(53,58-41)30(9)40(51)29(8)42-33(54-10)14-12-13-24(3)19-26(5)39(50)27(6)20-25(4)21-34(55-11)43(52)57-42/h12-14,17-18,20-21,23,26-30,33,35,39-42,46,50-51,53H,15-16,19,22H2,1-11H3,(H,45,48)/t26-,27+,28-,29-,30-,33-,35+,39-,40+,41+,42?,44+/m0/s1",3,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
57,55,,,782.4816423,COC1=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC(OC)C(C(C)C(O)C(C)C2(O)CC(OC3OC(C)C(O)C(O)C3OC)C(C)C(C(C)C)O2)OC1=O,,"InChI=1S/C42H70O13/c1-21(2)37-26(7)32(53-41-39(51-13)36(46)35(45)29(10)52-41)20-42(48,55-37)28(9)34(44)27(8)38-30(49-11)16-14-15-22(3)17-24(5)33(43)25(6)18-23(4)19-31(50-12)40(47)54-38/h14-16,18-19,21,24-30,32-39,41,43-46,48H,17,20H2,1-13H3",3,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
60,59,,,849.4358143040001,COC1C(O)CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(C)C(O)C(C)O2)C(N(C)C)C1O.O=C(O)C(O)C(O)C(=O)O,,"InChI=1S/C36H61NO12.C4H6O6/c1-20-17-24(15-16-38)32(33(44-9)26(40)18-27(41)45-21(2)13-11-10-12-14-25(20)39)49-35-30(42)29(37(7)8)31(22(3)47-35)48-28-19-36(5,6)34(43)23(4)46-28;5-1(3(7)8)2(6)4(9)10/h10-12,14,16,20-26,28-35,39-40,42-43H,13,15,17-19H2,1-9H3;1-2,5-6H,(H,7,8)(H,9,10)",3,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
56,54,,,771.4405057600001,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,,"InChI=1S/C39H65NO14/c1-11-29-26(19-50-39-37(49-10)36(48-9)33(46)24(6)52-39)16-20(2)12-13-27(42)21(3)17-25(14-15-41)35(22(4)28(43)18-30(44)53-29)54-38-34(47)31(40(7)8)32(45)23(5)51-38/h12-13,15-16,21-26,28-29,31-39,43,45-47H,11,14,17-19H2,1-10H3/t21-,22+,23-,24-,25+,26-,28-,29-,31+,32-,33-,34-,35-,36-,37-,38+,39-/m1/s1",3,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
76,73,,,1041.5872295640002,CC[C@H]1OC(=O)C[C@@H](OC(C)=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)C(OC)C1OC,,"InChI=1S/C53H87NO19/c1-16-38-36(26-65-52-49(64-15)48(63-14)44(60)31(7)67-52)22-28(4)17-18-37(57)29(5)23-35(19-20-55)46(30(6)39(69-34(10)56)24-41(59)70-38)73-51-45(61)43(54(12)13)47(32(8)68-51)72-42-25-53(11,62)50(33(9)66-42)71-40(58)21-27(2)3/h17-18,20,22,27,29-33,35-36,38-39,42-52,60-62H,16,19,21,23-26H2,1-15H3/t29-,30+,31-,32-,33+,35+,36-,38-,39-,42+,43-,44-,45-,46-,47-,48?,49?,50+,51+,52-,53-/m1/s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
18,18,,,254.188194692,O=C1CCCCCCCCCCC(=O)OCCC1,,InChI=1S/C15H26O3/c16-14-10-7-5-3-1-2-4-6-8-12-15(17)18-13-9-11-14/h1-13H2,1,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
18,18,,,254.188194692,O=C1CCCCCCCCCCC(=O)OCCC1,,InChI=1S/C15H26O3/c16-14-10-7-5-3-1-2-4-6-8-12-15(17)18-13-9-11-14/h1-13H2,1,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
18,18,,,256.203844756,O=C1CCCCCCCCCCC(O)CCCO1,,"InChI=1S/C15H28O3/c16-14-10-7-5-3-1-2-4-6-8-12-15(17)18-13-9-11-14/h14,16H,1-13H2",1,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
17,17,,,240.208930136,O=C1CCCCCCCCCCCCCCO1,,InChI=1S/C15H28O2/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-15/h1-14H2,1,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
18,18,,,254.2245802,CC1CCCCCCCCCCCCCOC1=O,,"InChI=1S/C16H30O2/c1-15-13-11-9-7-5-3-2-4-6-8-10-12-14-18-16(15)17/h15H,2-14H2,1H3",1,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
18,18,,,256.203844756,O=C1CCCCCCCCCCCC(O)CCO1,,"InChI=1S/C15H28O3/c16-14-10-8-6-4-2-1-3-5-7-9-11-15(17)18-13-12-14/h14,16H,1-13H2",1,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
19,19,,,269.199093724,O=C1CCCCCCCCCC/C(=N/O)CCCO1,,"InChI=1S/C15H27NO3/c17-15-12-8-6-4-2-1-3-5-7-10-14(16-18)11-9-13-19-15/h18H,1-13H2/b16-14-",1,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
85,83,,,1191.6036674759998,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(C)=O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](OC(=O)CC(C)C)[C@@H](OC)[C@H]1OC.O=C(O)[C@H](O)[C@@H](O)C(=O)O,,"InChI=1S/C53H87NO19.C4H6O6/c1-16-39-36(26-65-52-49(64-15)48(63-14)47(32(8)68-52)71-40(59)21-27(2)3)22-28(4)17-18-37(57)29(5)23-35(19-20-55)45(30(6)38(58)24-41(60)70-39)73-51-44(61)43(54(12)13)46(31(7)67-51)72-42-25-53(11,62)50(33(9)66-42)69-34(10)56;5-1(3(7)8)2(6)4(9)10/h17-18,20,22,27,29-33,35-36,38-39,42-52,58,61-62H,16,19,21,23-26H2,1-15H3;1-2,5-6H,(H,7,8)(H,9,10)/t29-,30+,31-,32-,33+,35+,36-,38-,39-,42+,43-,44-,45-,46-,47-,48-,49-,50+,51-,52-,53-;1-,2-/m11/s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
66,63,,,901.50349994,CC[C@@H]1OC(=O)C[C@H](O)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](C=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@H]1O[C@@H](C)[C@H](O)[C@H](OC)[C@@H]1OC,,"InChI=1S/C45H75NO17/c1-13-32-29(21-57-44-41(56-12)40(55-11)36(51)25(5)59-44)16-22(2)14-15-30(48)23(3)17-28(20-47)38(24(4)31(49)18-33(50)61-32)63-43-37(52)35(46(9)10)39(26(6)60-43)62-34-19-45(8,54)42(53)27(7)58-34/h14-16,20,23-29,31-32,34-44,49,51-54H,13,17-19,21H2,1-12H3/t23-,24-,25+,26-,27+,28-,29-,31+,32+,34+,35-,36+,37-,38-,39-,40+,41+,42+,43+,44+,45-/m1/s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
46,45,,,622.408083436,[H][C@]1([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC(=O)C(OC)=CC(C)=C[C@@H](C)[C@@H](O)[C@@H](C)CC(C)=CC=C[C@@H]1OC,,"InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/t22-,23+,24-,25-,26-,27+,28-,30-,31+,32+,33+,35+/m0/s1",2,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
52,51,,,720.40847736,COC1=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC(OC)C(C(C)C(O)C(C)C2(O)CC(OC(=O)C=CC(=O)O)C(C)C(C(C)C)O2)OC1=O,,"InChI=1S/C39H60O12/c1-21(2)36-26(7)31(49-33(42)16-15-32(40)41)20-39(46,51-36)28(9)35(44)27(8)37-29(47-10)14-12-13-22(3)17-24(5)34(43)25(6)18-23(4)19-30(48-11)38(45)50-37/h12-16,18-19,21,24-29,31,34-37,43-44,46H,17,20H2,1-11H3,(H,40,41)",2,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
64,61,,,868.5660406200001,CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(O)C(N(C)C)C2O)C(CCN2CC(C)CC(C)C2)CC(C)C(=O)C=CC(C)=CC1COC1OC(C)C(O)C(OC)C1OC,,"InChI=1S/C46H80N2O13/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
46,45,,,622.408083436,[H]C1(C(C)C(O)C(C)C2(O)CC(O)C(C)C(C(C)C)O2)OC(=O)C(OC)=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC1OC,,"InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3",2,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
73,71,,,1013.4960452100004,O=P(O)(O)O.[H]C1(OC2C(C)OC([H])(OC3C(CC=O)CC(C)C(=O)C=CC(C)=CC(COC4OC(C)C(O)C(OC)C4OC)C(CC)OC(=O)CC(O)C3C)C(O)C2N(C)C)CC(C)(O)C(O)C(C)O1,,"InChI=1S/C46H77NO17.H3O4P/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35;1-5(2,3)4/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3;(H3,1,2,3,4)",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
61,60,,,867.4463789880002,COC1CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CCO)C(OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(N(C)C)C2O)C1OC.O=C(O)C(O)C(O)C(=O)O,,"InChI=1S/C36H63NO13.C4H6O6/c1-20-17-24(15-16-38)32(33(45-9)26(44-8)18-27(40)46-21(2)13-11-10-12-14-25(20)39)50-35-30(41)29(37(6)7)31(22(3)48-35)49-28-19-36(5,43)34(42)23(4)47-28;5-1(3(7)8)2(6)4(9)10/h10-12,14,20-26,28-35,38-39,41-43H,13,15-19H2,1-9H3;1-2,5-6H,(H,7,8)(H,9,10)",3,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
65,62,,,884.5245697320001,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)C=CC=CC[C@@H](C)OC(=O)C[C@H]1OC(C)=O,,"InChI=1S/C45H76N2O15/c1-25-22-31(20-21-48)41(62-44-39(51)38(47(10)11)40(28(4)58-44)61-37-24-45(7,53)43(52)29(5)57-37)42(54-12)34(59-30(6)49)23-35(50)55-26(2)16-14-13-15-17-33(25)60-36-19-18-32(46(8)9)27(3)56-36/h13-15,17,21,25-29,31-34,36-44,51-53H,16,18-20,22-24H2,1-12H3/t25-,26-,27-,28-,29+,31+,32+,33+,34-,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-/m1/s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
66,63,,,898.5402197960002,CCC(=O)O[C@@H]1CC(=O)O[C@H](C)CC=CC=C[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC,,"InChI=1S/C46H78N2O15/c1-13-35(50)60-34-24-36(51)56-27(3)17-15-14-16-18-33(61-37-20-19-32(47(8)9)28(4)57-37)26(2)23-31(21-22-49)42(43(34)55-12)63-45-40(52)39(48(10)11)41(29(5)59-45)62-38-25-46(7,54)44(53)30(6)58-38/h14-16,18,22,26-34,37-45,52-54H,13,17,19-21,23-25H2,1-12H3/t26-,27-,28-,29-,30+,31+,32+,33+,34-,37+,38+,39-,40-,41-,42+,43+,44+,45+,46-/m1/s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
60,58,,,827.4667205080001,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1OC(C)=O,,"InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1",3,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
87,84,,,915.5191500040006,[H]C1(OC2([H])C([H])(C)OC([H])(OC3([H])C([H])(CC=O)CC([H])(C)C(=O)C=CC(C)=CC([H])(COC4([H])OC([H])(C)C([H])(O)C([H])(OC)C4([H])OC)C([H])(CC)OC(=O)CC([H])(O)C3([H])C)C([H])(O)C2([H])N(C)C)CC(C)(O)C([H])(O)C([H])(C)O1,,"InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
35,34,,,491.2705444120001,CC1=CC[C@@H](C(C)=Cc2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@@H](C)[C@@H](O)[C@@H](C)CCC1,,"InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3/t17-,19-,22-,23-,25-/m0/s1",2,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
75,73,,,1051.519937852,CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(N(C)C)C2O)C(C=O)CC(C)C(=O)C=CC(C)=CC1COC1OC(C)C(O)C(OC)C1OC.O=C(O)C(O)C(O)C(=O)O,,"InChI=1S/C45H75NO17.C4H6O6/c1-13-32-29(21-57-44-41(56-12)40(55-11)36(51)25(5)59-44)16-22(2)14-15-30(48)23(3)17-28(20-47)38(24(4)31(49)18-33(50)61-32)63-43-37(52)35(46(9)10)39(26(6)60-43)62-34-19-45(8,54)42(53)27(7)58-34;5-1(3(7)8)2(6)4(9)10/h14-16,20,23-29,31-32,34-44,49,51-54H,13,17-19,21H2,1-12H3;1-2,5-6H,(H,7,8)(H,9,10)",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
65,62,,,868.56604062,[H][C@@]1(O[C@H]2[C@@H](CCN3C[C@H](C)C[C@H](C)C3)C[C@@H](C)C(=O)C=CC(C)=C[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@@H]2C)O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,,"InChI=1S/C46H80N2O13/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3/t26-,27+,28-,29+,30-,31-,32+,33-,35-,36-,38+,39-,40-,41-,42-,43-,44-,45+,46-/m1/s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
78,76,,,1065.5355879160002,O=C(O)[C@H](O)[C@@H](O)C(=O)O.[H][C@]1(O[C@H]2[C@H](N(C)C)[C@@H](O)[C@]([H])(O[C@H]3[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@H](CO[C@@H]4O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]4OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@@H]3C)O[C@@H]2C)C[C@@](C)(O)[C@@H](O)[C@H](C)O1,,"InChI=1S/C46H77NO17.C4H6O6/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35;5-1(3(7)8)2(6)4(9)10/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3;1-2,5-6H,(H,7,8)(H,9,10)/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-;1-,2-/m11/s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
55,52,,,733.5241162320001,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCCC2)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CN1CCCCC1,,"InChI=1S/C41H71N3O8/c1-8-35-32(26-44-20-13-10-14-21-44)23-27(2)15-16-33(45)28(3)24-31(17-22-43-18-11-9-12-19-43)40(29(4)34(46)25-36(47)51-35)52-41-39(49)37(42(6)7)38(48)30(5)50-41/h15-16,23,28-32,34-35,37-41,46,48-49H,8-14,17-22,24-26H2,1-7H3/t28-,29+,30-,31+,32-,34-,35-,37+,38-,39-,40-,41+/m1/s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
69,67,,,966.542935826,O=P(O)(O)O.[H][C@@]1(O[C@H]2[C@@H](CCN3C[C@H](C)C[C@H](C)C3)C[C@@H](C)C(=O)C=CC(C)=C[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@@H]2C)O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,,"InChI=1S/C46H80N2O13.H3O4P/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45;1-5(2,3)4/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3;(H3,1,2,3,4)/t26-,27+,28-,29+,30-,31-,32+,33-,35-,36-,38+,39-,40-,41-,42-,43-,44-,45+,46-;/m1./s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
62,60,,,813.4510704440002,[H][C@]1(O[C@H]2[C@H](N(C)C)[C@@H](O)[C@]([H])(O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@@]([H])(OC(=O)CC)[C@@H]3OC)O[C@@H]2C)C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O1,,"InChI=1S/C41H67NO15/c1-11-30(45)54-29-21-32(47)51-24(4)16-14-13-15-17-28(44)23(3)20-27(18-19-43)37(38(29)50-10)57-40-35(48)34(42(8)9)36(25(5)53-40)56-33-22-41(7,49)39(26(6)52-33)55-31(46)12-2/h13-15,17,19,23-29,33-40,44,48-49H,11-12,16,18,20-22H2,1-10H3/t23-,24-,25-,26+,27+,28+,29-,33+,34-,35-,36-,37+,38+,39+,40+,41-/m1/s1",3,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
56,53,,,733.524116232,[H]C1(OC2C(CCN3CCCCC3)CC(C)C(=O)C=CC(C)=CC(CN3CCCCC3)C(CC)OC(=O)CC(O)C2C)OC(C)C(O)C(N(C)C)C1O,,"InChI=1S/C41H71N3O8/c1-8-35-32(26-44-20-13-10-14-21-44)23-27(2)15-16-33(45)28(3)24-31(17-22-43-18-11-9-12-19-43)40(29(4)34(46)25-36(47)51-35)52-41-39(49)37(42(6)7)38(48)30(5)50-41/h15-16,23,28-32,34-35,37-41,46,48-49H,8-14,17-22,24-26H2,1-7H3",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
67,64,,,915.519150004,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,,"InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35-,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
34,33,,,477.254894348,CC(=Cc1csc(C)n1)[C@@H]1CC=CCCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1,,"InChI=1S/C26H39NO5S/c1-16-11-9-7-8-10-12-21(17(2)13-20-15-33-19(4)27-20)32-23(29)14-22(28)26(5,6)25(31)18(3)24(16)30/h8,10,13,15-16,18,21-22,24,28,30H,7,9,11-12,14H2,1-6H3/t16-,18+,21-,22-,24-/m0/s1",2,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
62,59,,,842.5140050480001,CO[C@@H]1[C@@H](O[C@H]2O[C@@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@H](N(C)C)[C@H](C)O2)C=CC=CC[C@@H](C)OC(=O)C[C@H]1O,,"InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/t24-,25-,26+,27+,28-,29+,30+,31-,32+,34+,35-,36+,37+,38+,39+,40+,41-,42-,43+/m1/s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
66,63,,,898.5402197960001,CCC(=O)O[C@@H]1CC(=O)O[C@H](C)CC=CC=C[C@H](O[C@H]2CC[C@H](N(C)C)[C@H](C)O2)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC,,"InChI=1S/C46H78N2O15/c1-13-35(50)60-34-24-36(51)56-27(3)17-15-14-16-18-33(61-37-20-19-32(47(8)9)28(4)57-37)26(2)23-31(21-22-49)42(43(34)55-12)63-45-40(52)39(48(10)11)41(29(5)59-45)62-38-25-46(7,54)44(53)30(6)58-38/h14-16,18,22,26-34,37-45,52-54H,13,17,19-21,23-25H2,1-12H3/t26-,27-,28+,29-,30+,31+,32+,33+,34-,37+,38+,39-,40-,41-,42+,43+,44+,45+,46-/m1/s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
51,49,,,701.3986409480001,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1O,,"InChI=1S/C35H59NO13/c1-19-16-23(14-15-37)31(32(44-8)25(39)17-26(40)45-20(2)12-10-9-11-13-24(19)38)49-34-29(41)28(36(6)7)30(21(3)47-34)48-27-18-35(5,43)33(42)22(4)46-27/h9-11,13,15,19-25,27-34,38-39,41-43H,12,14,16-18H2,1-8H3/t19-,20-,21-,22+,23+,24+,25-,27+,28-,29-,30-,31+,32+,33+,34+,35-/m1/s1",3,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
73,71,,,1013.49604521,O=P(O)(O)O.[H][C@]1(O[C@H]2[C@H](N(C)C)[C@@H](O)[C@]([H])(O[C@H]3[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@H](CO[C@@H]4O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]4OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@@H]3C)O[C@@H]2C)C[C@@](C)(O)[C@@H](O)[C@H](C)O1,,"InChI=1S/C46H77NO17.H3O4P/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35;1-5(2,3)4/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3;(H3,1,2,3,4)/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-;/m1./s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
56,54,,,771.4405057600001,CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@@H](O)[C@@H]3OC)O[C@@H]2C)C[C@@]1(C)O,,"InChI=1S/C39H65NO14/c1-10-14-29(44)52-37-25(5)50-31(21-39(37,6)47)53-34-24(4)51-38(33(46)32(34)40(7)8)54-35-26(17-18-41)19-22(2)27(42)16-13-11-12-15-23(3)49-30(45)20-28(43)36(35)48-9/h11-13,16,18,22-28,31-38,42-43,46-47H,10,14-15,17,19-21H2,1-9H3/t22-,23-,24-,25+,26+,27+,28-,31+,32-,33-,34-,35+,36+,37+,38+,39-/m1/s1",3,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
67,64,,,915.5191500040002,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,,"InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
18,18,,,256.203844756,O=C1CCCCCCCCCCCC(O)CCO1,,"InChI=1S/C15H28O3/c16-14-10-8-6-4-2-1-3-5-7-9-11-15(17)18-13-12-14/h14,16H,1-13H2",1,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
19,19,,,269.199093724,O=C1CCCCCCCCCC/C(=N/O)CCCO1,,"InChI=1S/C15H27NO3/c17-15-12-8-6-4-2-1-3-5-7-10-14(16-18)11-9-13-19-15/h18H,1-13H2/b16-14-",1,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
64,62,,,883.4929352559999,CCC(=O)O[C@H]1C(OC2[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](OC(C)=O)[C@@H]2OC)OC(C)[C@@H](OC2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@@H]1N(C)C,,"InChI=1S/C45H73NO16/c1-13-34(50)59-42-38(46(10)11)39(61-37-24-45(9,53)43(29(7)56-37)60-35(51)21-25(2)3)28(6)57-44(42)62-40-31(19-20-47)22-26(4)32(49)18-16-14-15-17-27(5)55-36(52)23-33(41(40)54-12)58-30(8)48/h14-16,18,20,25-29,31-33,37-44,49,53H,13,17,19,21-24H2,1-12H3/b15-14+,18-16+/t26-,27-,28?,29+,31+,32+,33-,37?,38+,39-,40?,41+,42-,43+,44?,45-/m1/s1",3,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
60,58,,,827.4667205079999,CO[C@@H]1C(OC2OC(C)[C@@H](OC3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O,,"InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/b13-12+,16-14+/t24-,25-,26?,27+,29+,30+,31-,34?,35-,36-,37-,38?,39+,40+,41?,42-/m1/s1",3,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
64,62,,,883.4929352559999,CCC(=O)OC1C(O[C@H]2[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](OC(C)=O)[C@@H]2OC)O[C@H](C)C(O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@@H]1N(C)C,,"InChI=1S/C45H73NO16/c1-13-34(50)59-42-38(46(10)11)39(61-37-24-45(9,53)43(29(7)56-37)60-35(51)21-25(2)3)28(6)57-44(42)62-40-31(19-20-47)22-26(4)32(49)18-16-14-15-17-27(5)55-36(52)23-33(41(40)54-12)58-30(8)48/h14-16,18,20,25-29,31-33,37-44,49,53H,13,17,19,21-24H2,1-12H3/b15-14+,18-16+/t26-,27-,28-,29+,31+,32+,33-,37+,38+,39?,40+,41+,42?,43+,44?,45-/m1/s1",3,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
17,17,,,240.208930136,O=C1CCCCCCCCCCCCCCO1,,InChI=1S/C15H28O2/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-15/h1-14H2,1,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
64,61,,,868.5660406200002,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@H](C)C[C@H](C)C2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,,"InChI=1S/C46H80N2O13/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3/b15-14+,25-19+/t26-,27+,28-,29+,30-,31-,32+,33-,35-,36-,38+,39-,40-,41-,42-,43-,44-,45+,46-/m1/s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
66,63,,,898.540219796,CCC(=O)O[C@@H]1CC(=O)O[C@H](C)CC=CC=C[C@H](OC2CC[C@H](N(C)C)[C@@H](C)O2)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC,,"InChI=1S/C46H78N2O15/c1-13-35(50)60-34-24-36(51)56-27(3)17-15-14-16-18-33(61-37-20-19-32(47(8)9)28(4)57-37)26(2)23-31(21-22-49)42(43(34)55-12)63-45-40(52)39(48(10)11)41(29(5)59-45)62-38-25-46(7,54)44(53)30(6)58-38/h14-16,18,22,26-34,37-45,52-54H,13,17,19-21,23-25H2,1-12H3/t26-,27-,28-,29-,30+,31+,32+,33+,34-,37?,38+,39-,40-,41-,42+,43+,44+,45+,46-/m1/s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
64,62,,,883.492935256,CCC(=O)O[C@H]1C=CC=CC[C@@H](C)OC(=O)C[C@@H](OC(C)=O)[C@H](OC)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@H]1C,,"InChI=1S/C45H73NO16/c1-13-34(49)59-32-18-16-14-15-17-27(5)55-36(51)23-33(58-30(8)48)42(54-12)41(31(19-20-47)22-26(32)4)62-44-39(52)38(46(10)11)40(28(6)57-44)61-37-24-45(9,53)43(29(7)56-37)60-35(50)21-25(2)3/h14-16,18,20,25-29,31-33,37-44,52-53H,13,17,19,21-24H2,1-12H3/t26-,27-,28-,29+,31+,32+,33-,37+,38-,39-,40-,41+,42+,43+,44+,45-/m1/s1",3,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
60,59,,,849.4358143039999,COC1C(O)CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(C)C(O)C(C)O2)C(N(C)C)C1O.O=C(O)C(O)C(O)C(=O)O,,"InChI=1S/C36H61NO12.C4H6O6/c1-20-17-24(15-16-38)32(33(44-9)26(40)18-27(41)45-21(2)13-11-10-12-14-25(20)39)49-35-30(42)29(37(7)8)31(22(3)47-35)48-28-19-36(5,6)34(43)23(4)46-28;5-1(3(7)8)2(6)4(9)10/h10-12,14,16,20-26,28-35,39-40,42-43H,13,15,17-19H2,1-9H3;1-2,5-6H,(H,7,8)(H,9,10)",3,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
76,73,,,1041.5872295640002,CC[C@H]1OC(=O)C[C@@H](OC(C)=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)C(OC)C1OC,,"InChI=1S/C53H87NO19/c1-16-38-36(26-65-52-49(64-15)48(63-14)44(60)31(7)67-52)22-28(4)17-18-37(57)29(5)23-35(19-20-55)46(30(6)39(69-34(10)56)24-41(59)70-38)73-51-45(61)43(54(12)13)47(32(8)68-51)72-42-25-53(11,62)50(33(9)66-42)71-40(58)21-27(2)3/h17-18,20,22,27,29-33,35-36,38-39,42-52,60-62H,16,19,21,23-26H2,1-15H3/t29-,30+,31-,32-,33+,35+,36-,38-,39-,42+,43-,44-,45-,46-,47-,48?,49?,50+,51+,52-,53-/m1/s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
43,42,,,597.3512968319998,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO,,"InChI=1S/C31H51NO10/c1-8-25-22(16-34)13-17(2)9-10-23(35)18(3)14-21(11-12-33)30(19(4)24(36)15-26(37)41-25)42-31-29(39)27(32(6)7)28(38)20(5)40-31/h9-10,12-13,18-22,24-25,27-31,34,36,38-39H,8,11,14-16H2,1-7H3/t18-,19+,20-,21+,22-,24-,25-,27+,28-,29-,30-,31+/m1/s1",2,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
43,42,,,597.3512968319999,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)C(CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO,,"InChI=1S/C31H51NO10/c1-8-25-22(16-34)13-17(2)9-10-23(35)18(3)14-21(11-12-33)30(19(4)24(36)15-26(37)41-25)42-31-29(39)27(32(6)7)28(38)20(5)40-31/h9-10,12-13,18-22,24-25,27-31,34,36,38-39H,8,11,14-16H2,1-7H3/t18-,19+,20-,21?,22-,24-,25-,27+,28-,29-,30-,31+/m1/s1",2,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
43,42,,,599.366946896,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](OC2O[C@@H](C)[C@@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CCO)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO,,"InChI=1S/C31H53NO10/c1-8-25-22(16-34)13-17(2)9-10-23(35)18(3)14-21(11-12-33)30(19(4)24(36)15-26(37)41-25)42-31-29(39)27(32(6)7)28(38)20(5)40-31/h9-10,13,18-22,24-25,27-31,33-34,36,38-39H,8,11-12,14-16H2,1-7H3/t18-,19+,20+,21+,22-,24-,25-,27+,28-,29+,30-,31?/m1/s1",2,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
17,17,,,238.193280072,O=C1CCCCCCCCCC=CCCCO1,,"InChI=1S/C15H26O2/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-15/h6,8H,1-5,7,9-14H2",1,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
66,63,,,901.50349994,CC[C@@H]1OC(=O)C[C@H](O)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](C=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@H]1O[C@@H](C)[C@H](O)[C@H](OC)[C@@H]1OC,,"InChI=1S/C45H75NO17/c1-13-32-29(21-57-44-41(56-12)40(55-11)36(51)25(5)59-44)16-22(2)14-15-30(48)23(3)17-28(20-47)38(24(4)31(49)18-33(50)61-32)63-43-37(52)35(46(9)10)39(26(6)60-43)62-34-19-45(8,54)42(53)27(7)58-34/h14-16,20,23-29,31-32,34-44,49,51-54H,13,17-19,21H2,1-12H3/t23-,24-,25+,26-,27+,28-,29-,31+,32+,34+,35-,36+,37-,38-,39-,40+,41+,42+,43+,44+,45-/m1/s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
35,34,,,491.270544412,CC1=CC[C@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1,,"InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3/b16-11?,18-13+/t17-,19+,22+,23-,25-/m0/s1",2,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
65,63,,,897.4721998120001,CCC(=O)O[C@@H]1CC(=O)O[C@H](C)CC=CC=C[C@H](OC(C)=O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(OC(C)=O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC,,"InChI=1S/C45H71NO17/c1-13-34(50)59-33-23-36(52)55-26(4)18-16-15-17-19-32(58-29(7)48)25(3)22-31(20-21-47)41(42(33)54-12)62-44-39(53)38(46(10)11)40(27(5)57-44)61-37-24-45(9,63-30(8)49)43(28(6)56-37)60-35(51)14-2/h15-17,19,21,25-28,31-33,37-44,53H,13-14,18,20,22-24H2,1-12H3/t25-,26-,27-,28+,31+,32+,33-,37+,38-,39-,40-,41+,42+,43+,44+,45-/m1/s1",3,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
18,18,,,254.188194692,O=C1CCCCCCCCCCC(=O)OCCC1,,InChI=1S/C15H26O3/c16-14-10-7-5-3-1-2-4-6-8-12-15(17)18-13-9-11-14/h1-13H2,1,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
64,62,,,883.4929352559999,CCC(=O)OC1C(O[C@H]2[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](OC(C)=O)[C@@H]2OC)O[C@H](C)C(O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@@H]1N(C)C,,"InChI=1S/C45H73NO16/c1-13-34(50)59-42-38(46(10)11)39(61-37-24-45(9,53)43(29(7)56-37)60-35(51)21-25(2)3)28(6)57-44(42)62-40-31(19-20-47)22-26(4)32(49)18-16-14-15-17-27(5)55-36(52)23-33(41(40)54-12)58-30(8)48/h14-16,18,20,25-29,31-33,37-44,49,53H,13,17,19,21-24H2,1-12H3/b15-14+,18-16+/t26-,27-,28-,29+,31+,32+,33-,37+,38+,39?,40+,41+,42?,43+,44?,45-/m1/s1",3,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
64,62,,,883.4929352559999,CCC(=O)O[C@H]1C(OC2[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](OC(C)=O)[C@@H]2OC)OC(C)[C@@H](OC2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@@H]1N(C)C,,"InChI=1S/C45H73NO16/c1-13-34(50)59-42-38(46(10)11)39(61-37-24-45(9,53)43(29(7)56-37)60-35(51)21-25(2)3)28(6)57-44(42)62-40-31(19-20-47)22-26(4)32(49)18-16-14-15-17-27(5)55-36(52)23-33(41(40)54-12)58-30(8)48/h14-16,18,20,25-29,31-33,37-44,49,53H,13,17,19,21-24H2,1-12H3/b15-14+,18-16+/t26-,27-,28?,29+,31+,32+,33-,37?,38+,39-,40?,41+,42-,43+,44?,45-/m1/s1",3,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
60,58,,,827.4667205079999,CO[C@@H]1C(OC2OC(C)[C@@H](OC3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O,,"InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/b13-12+,16-14+/t24-,25-,26?,27+,29+,30+,31-,34?,35-,36-,37-,38?,39+,40+,41?,42-/m1/s1",3,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
62,59,,,842.5140050480002,CO[C@@H]1[C@@H](OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(N(C)C)C2O)[C@@H](CC=O)C[C@@H](C)[C@@H](OC2CCC(N(C)C)C(C)O2)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1O,,"InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12+,16-14+/t24-,25-,26?,27?,28?,29+,30?,31-,32+,34?,35?,36?,37?,38?,39+,40+,41?,42?,43?/m1/s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
59,57,,,813.4510704439999,CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC,,"InChI=1S/C41H67NO15/c1-11-30(45)54-29-21-32(47)51-24(4)16-14-13-15-17-28(44)23(3)20-27(18-19-43)37(38(29)50-10)57-40-35(48)34(42(8)9)36(25(5)53-40)56-33-22-41(7,49)39(26(6)52-33)55-31(46)12-2/h13-15,17,19,23-29,33-40,44,48-49H,11-12,16,18,20-22H2,1-10H3/b14-13+,17-15+/t23-,24-,25-,26+,27+,28+,29-,33+,34-,35-,36-,37+,38+,39+,40+,41-/m1/s1",3,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
18,18,,,256.203844756,O=C1CCCCCCCCCCCC(O)CCO1,,"InChI=1S/C15H28O3/c16-14-10-8-6-4-2-1-3-5-7-9-11-15(17)18-13-12-14/h14,16H,1-13H2",1,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
60,58,,,827.4667205079999,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O,,"InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1",3,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
62,59,,,842.5140050480004,CO[C@@H]1[C@@H](OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(N(C)C)C2O)[C@@H](CC=O)C[C@@H](C)[C@@H](OC2CCC(N(C)C)C(C)O2)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1O,,"InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12+,16-14+/t24-,25-,26?,27?,28?,29+,30?,31-,32+,34?,35?,36?,37?,38?,39+,40+,41?,42?,43?/m1/s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
45,44,,,622.4080834359999,CO/C1=C\C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)C([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC1=O,,"InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/b14-12+,20-13+,21-16+,29-17-/t22-,23+,24-,25-,26-,27+,28-,30-,31+,32+,33?,35+/m0/s1",2,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
17,17,,,240.208930136,O=C1CCCCCCCCCCCCCCO1,,InChI=1S/C15H28O2/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-15/h1-14H2,1,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
51,49,,,701.3986409480001,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1O,,"InChI=1S/C35H59NO13/c1-19-16-23(14-15-37)31(32(44-8)25(39)17-26(40)45-20(2)12-10-9-11-13-24(19)38)49-34-29(41)28(36(6)7)30(21(3)47-34)48-27-18-35(5,43)33(42)22(4)46-27/h9-11,13,15,19-25,27-34,38-39,41-43H,12,14,16-18H2,1-8H3/b10-9+,13-11+/t19-,20-,21-,22+,23+,24+,25-,27+,28-,29-,30-,31+,32+,33+,34+,35-/m1/s1",3,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
43,42,,,597.3512968319999,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO,,"InChI=1S/C31H51NO10/c1-8-25-22(16-34)13-17(2)9-10-23(35)18(3)14-21(11-12-33)30(19(4)24(36)15-26(37)41-25)42-31-29(39)27(32(6)7)28(38)20(5)40-31/h9-10,12-13,18-22,24-25,27-31,34,36,38-39H,8,11,14-16H2,1-7H3/b10-9+,17-13+/t18-,19+,20-,21+,22-,24-,25-,27+,28-,29-,30-,31+/m1/s1",2,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
85,83,,,1191.603667476,CC[C@H]1OC(=O)C[C@@H](OC(C)=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@@H]3C[C@@H](C)[C@H](OC(=O)CC(C)C)[C@](C)(O)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC.O=C(O)[C@H](O)[C@@H](O)C(=O)O,,"InChI=1S/C53H87NO19.C4H6O6/c1-16-38-36(26-65-52-49(64-15)48(63-14)44(60)32(8)66-52)22-28(4)17-18-37(57)29(5)23-35(19-20-55)46(31(7)39(68-34(10)56)25-41(59)69-38)72-51-45(61)43(54(12)13)47(33(9)67-51)71-42-24-30(6)50(53(11,62)73-42)70-40(58)21-27(2)3;5-1(3(7)8)2(6)4(9)10/h17-18,20,22,27,29-33,35-36,38-39,42-52,60-62H,16,19,21,23-26H2,1-15H3;1-2,5-6H,(H,7,8)(H,9,10)/b18-17-,28-22-;/t29-,30-,31+,32-,33-,35+,36-,38-,39-,42+,43-,44-,45-,46-,47-,48-,49-,50+,51+,52-,53-;1-,2-/m11/s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
17,17,,,240.208930136,O=C1CCCCCCCCCCCCCCO1,,InChI=1S/C15H28O2/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-15/h1-14H2,1,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
69,67,,,966.542935826,O=P(O)(O)O.[H][C@@]1(O[C@H]2[C@@H](CCN3C[C@H](C)C[C@H](C)C3)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@@H]2C)O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,,"InChI=1S/C46H80N2O13.H3O4P/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45;1-5(2,3)4/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3;(H3,1,2,3,4)/b15-14+,25-19+;/t26-,27+,28-,29+,30-,31-,32+,33-,35-,36-,38+,39-,40-,41-,42-,43-,44-,45+,46-;/m1./s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
46,45,,,622.408083436,[H][C@]1([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC(=O)/C(OC)=C/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@@H]1OC,,"InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/b14-12+,20-13+,21-16+,29-17-/t22-,23+,24-,25-,26-,27+,28-,30-,31+,32+,33+,35+/m0/s1",2,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
60,58,,,827.466720508,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O,,"InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1",3,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
55,52,,,733.5241162319999,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCCC2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCC1,,"InChI=1S/C41H71N3O8/c1-8-35-32(26-44-20-13-10-14-21-44)23-27(2)15-16-33(45)28(3)24-31(17-22-43-18-11-9-12-19-43)40(29(4)34(46)25-36(47)51-35)52-41-39(49)37(42(6)7)38(48)30(5)50-41/h15-16,23,28-32,34-35,37-41,46,48-49H,8-14,17-22,24-26H2,1-7H3/b16-15+,27-23+/t28-,29+,30-,31+,32-,34-,35-,37+,38-,39-,40-,41+/m1/s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
59,57,,,813.4510704439999,CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC,,"InChI=1S/C41H67NO15/c1-11-30(45)54-29-21-32(47)51-24(4)16-14-13-15-17-28(44)23(3)20-27(18-19-43)37(38(29)50-10)57-40-35(48)34(42(8)9)36(25(5)53-40)56-33-22-41(7,49)39(26(6)52-33)55-31(46)12-2/h13-15,17,19,23-29,33-40,44,48-49H,11-12,16,18,20-22H2,1-10H3/b14-13+,17-15+/t23-,24-,25-,26+,27+,28+,29-,33+,34-,35-,36-,37+,38+,39+,40+,41-/m1/s1",3,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
65,62,,,884.5245697320001,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O,,"InChI=1S/C45H76N2O15/c1-25-22-31(20-21-48)41(62-44-39(51)38(47(10)11)40(28(4)58-44)61-37-24-45(7,53)43(52)29(5)57-37)42(54-12)34(59-30(6)49)23-35(50)55-26(2)16-14-13-15-17-33(25)60-36-19-18-32(46(8)9)27(3)56-36/h13-15,17,21,25-29,31-34,36-44,51-53H,16,18-20,22-24H2,1-12H3/b14-13+,17-15+/t25-,26-,27-,28-,29+,31+,32+,33+,34-,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-/m1/s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
67,64,,,915.5191500040002,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,,"InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14-,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
76,74,,,1065.5355879160002,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC.O=C(O)[C@H](O)[C@@H](O)C(=O)O,,"InChI=1S/C46H77NO17.C4H6O6/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35;5-1(3(7)8)2(6)4(9)10/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3;1-2,5-6H,(H,7,8)(H,9,10)/b15-14-,23-18+;/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-;1-,2-/m11/s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
62,59,,,842.5140050480001,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1O,,"InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27-,28+,29+,30+,31-,32+,34+,35+,36-,37-,38-,39+,40+,41+,42+,43-/m1/s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
64,61,,,868.5660406200002,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@H](C)C[C@H](C)C2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,,"InChI=1S/C46H80N2O13/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3/b15-14+,25-19+/t26-,27+,28-,29+,30-,31-,32+,33-,35-,36-,38+,39-,40-,41-,42-,43-,44-,45+,46-/m1/s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
43,42,,,597.3512968319999,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO,,"InChI=1S/C31H51NO10/c1-8-25-22(16-34)13-17(2)9-10-23(35)18(3)14-21(11-12-33)30(19(4)24(36)15-26(37)41-25)42-31-29(39)27(32(6)7)28(38)20(5)40-31/h9-10,12-13,18-22,24-25,27-31,34,36,38-39H,8,11,14-16H2,1-7H3/b10-9+,17-13+/t18-,19+,20-,21+,22-,24-,25-,27+,28-,29-,30-,31+/m1/s1",2,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
17,17,,,240.208930136,O=C1CCCCCCCCCCCCCCO1,,InChI=1S/C15H28O2/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-15/h1-14H2,1,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
85,83,,,1191.603667476,CC[C@H]1OC(=O)C[C@@H](OC(C)=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@@H]3C[C@@H](C)[C@H](OC(=O)CC(C)C)[C@](C)(O)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC.O=C(O)[C@H](O)[C@@H](O)C(=O)O,,"InChI=1S/C53H87NO19.C4H6O6/c1-16-38-36(26-65-52-49(64-15)48(63-14)44(60)32(8)66-52)22-28(4)17-18-37(57)29(5)23-35(19-20-55)46(31(7)39(68-34(10)56)25-41(59)69-38)72-51-45(61)43(54(12)13)47(33(9)67-51)71-42-24-30(6)50(53(11,62)73-42)70-40(58)21-27(2)3;5-1(3(7)8)2(6)4(9)10/h17-18,20,22,27,29-33,35-36,38-39,42-52,60-62H,16,19,21,23-26H2,1-15H3;1-2,5-6H,(H,7,8)(H,9,10)/b18-17-,28-22-;/t29-,30-,31+,32-,33-,35+,36-,38-,39-,42+,43-,44-,45-,46-,47-,48-,49-,50+,51+,52-,53-;1-,2-/m11/s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
69,67,,,966.542935826,O=P(O)(O)O.[H][C@@]1(O[C@H]2[C@@H](CCN3C[C@H](C)C[C@H](C)C3)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H](CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@@H](CC)OC(=O)C[C@@H](O)[C@@H]2C)O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]1O,,"InChI=1S/C46H80N2O13.H3O4P/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45;1-5(2,3)4/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3;(H3,1,2,3,4)/b15-14+,25-19+;/t26-,27+,28-,29+,30-,31-,32+,33-,35-,36-,38+,39-,40-,41-,42-,43-,44-,45+,46-;/m1./s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
46,45,,,622.408083436,[H][C@]1([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC(=O)/C(OC)=C/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@@H]1OC,,"InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/b14-12+,20-13+,21-16+,29-17-/t22-,23+,24-,25-,26-,27+,28-,30-,31+,32+,33+,35+/m0/s1",2,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
59,57,,,813.4510704439999,CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC,,"InChI=1S/C41H67NO15/c1-11-30(45)54-29-21-32(47)51-24(4)16-14-13-15-17-28(44)23(3)20-27(18-19-43)37(38(29)50-10)57-40-35(48)34(42(8)9)36(25(5)53-40)56-33-22-41(7,49)39(26(6)52-33)55-31(46)12-2/h13-15,17,19,23-29,33-40,44,48-49H,11-12,16,18,20-22H2,1-10H3/b14-13+,17-15+/t23-,24-,25-,26+,27+,28+,29-,33+,34-,35-,36-,37+,38+,39+,40+,41-/m1/s1",3,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
60,58,,,827.466720508,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O,,"InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1",3,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
55,52,,,733.5241162319999,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCCC2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCC1,,"InChI=1S/C41H71N3O8/c1-8-35-32(26-44-20-13-10-14-21-44)23-27(2)15-16-33(45)28(3)24-31(17-22-43-18-11-9-12-19-43)40(29(4)34(46)25-36(47)51-35)52-41-39(49)37(42(6)7)38(48)30(5)50-41/h15-16,23,28-32,34-35,37-41,46,48-49H,8-14,17-22,24-26H2,1-7H3/b16-15+,27-23+/t28-,29+,30-,31+,32-,34-,35-,37+,38-,39-,40-,41+/m1/s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
67,64,,,915.5191500040002,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,,"InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14-,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
76,74,,,1065.5355879160002,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC.O=C(O)[C@H](O)[C@@H](O)C(=O)O,,"InChI=1S/C46H77NO17.C4H6O6/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35;5-1(3(7)8)2(6)4(9)10/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3;1-2,5-6H,(H,7,8)(H,9,10)/b15-14-,23-18+;/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-;1-,2-/m11/s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
62,59,,,842.5140050480001,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1O,,"InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27-,28+,29+,30+,31-,32+,34+,35+,36-,37-,38-,39+,40+,41+,42+,43-/m1/s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
65,62,,,884.5245697320001,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O,,"InChI=1S/C45H76N2O15/c1-25-22-31(20-21-48)41(62-44-39(51)38(47(10)11)40(28(4)58-44)61-37-24-45(7,53)43(52)29(5)57-37)42(54-12)34(59-30(6)49)23-35(50)55-26(2)16-14-13-15-17-33(25)60-36-19-18-32(46(8)9)27(3)56-36/h13-15,17,21,25-29,31-34,36-44,51-53H,16,18-20,22-24H2,1-12H3/b14-13+,17-15+/t25-,26-,27-,28-,29+,31+,32+,33+,34-,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-/m1/s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
64,61,,,868.5660406200002,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@H](C)C[C@H](C)C2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,,"InChI=1S/C46H80N2O13/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3/b15-14+,25-19+/t26-,27+,28-,29+,30-,31-,32+,33-,35-,36-,38+,39-,40-,41-,42-,43-,44-,45+,46-/m1/s1",4,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
45,44,,,622.4080834359999,CO/C1=C\C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)C([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC1=O,,"InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/b14-12+,20-13+,21-16+,29-17-/t22-,23+,24-,25-,26-,27+,28-,30-,31+,32+,33?,35+/m0/s1",2,,{'C': 15},通过桥环和纯碳筛选,False
|
||||
|
||||
|
@@ -1,14 +1,7 @@
|
||||
num_bonds,num_atoms,_original_file,_batch_id,mol_weight,smiles,_source_file,inchi,num_rings,_ring_size
|
||||
18,18,,,256.203844756,O=C1CCCCCCCCCOCCCCCO1,,InChI=1S/C15H28O3/c16-15-11-7-4-2-1-3-5-8-12-17-13-9-6-10-14-18-15/h1-14H2,1,
|
||||
18,18,,,256.203844756,O=C1CCCCCCCCCCOCCCCO1,,InChI=1S/C15H28O3/c16-15-11-7-5-3-1-2-4-6-8-12-17-13-9-10-14-18-15/h1-14H2,1,
|
||||
18,18,,,256.203844756,O=C1CCCCCCCCCCOCCCCO1,,InChI=1S/C15H28O3/c16-15-11-7-5-3-1-2-4-6-8-12-17-13-9-10-14-18-15/h1-14H2,1,
|
||||
18,18,,,252.208930136,O=C1CCCCC=CCCCCCCCCCO1,,"InChI=1S/C16H28O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h4,6H,1-3,5,7-15H2",1,
|
||||
18,18,,,252.208930136,O=C1CCCCCCCC=CCCCCCCO1,,"InChI=1S/C16H28O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h1,3H,2,4-15H2",1,
|
||||
18,18,,,256.203844756,O=C1CCCCCCCCCCOCCCCO1,,InChI=1S/C15H28O3/c16-15-11-7-5-3-1-2-4-6-8-12-17-13-9-10-14-18-15/h1-14H2,1,
|
||||
18,18,,,254.2245802,O=C1CCCCCCCCCCCCCCCO1,,InChI=1S/C16H30O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h1-15H2,1,
|
||||
18,18,,,252.208930136,O=C1CCCCCCCC=CCCCCCCO1,,"InChI=1S/C16H28O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h1,3H,2,4-15H2",1,
|
||||
18,18,,,256.203844756,O=C1CCCCCCCCCOCCCCCO1,,InChI=1S/C15H28O3/c16-15-11-7-4-2-1-3-5-8-12-17-13-9-6-10-14-18-15/h1-14H2,1,
|
||||
18,18,,,252.208930136,O=C1CCCCC=CCCCCCCCCCO1,,"InChI=1S/C16H28O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h4,6H,1-3,5,7-15H2",1,
|
||||
18,18,,,252.208930136,O=C1CCCCCC=CCCCCCCCCO1,,"InChI=1S/C16H28O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h2,4H,1,3,5-15H2",1,
|
||||
18,18,,,256.203844756,O=C1CCCCCCCCCCOCCCCO1,,InChI=1S/C15H28O3/c16-15-11-7-5-3-1-2-4-6-8-12-17-13-9-10-14-18-15/h1-14H2,1,
|
||||
18,18,,,256.203844756,O=C1CCCCCCCCCCOCCCCO1,,InChI=1S/C15H28O3/c16-15-11-7-5-3-1-2-4-6-8-12-17-13-9-10-14-18-15/h1-14H2,1,
|
||||
num_bonds,num_atoms,_original_file,_batch_id,mol_weight,smiles,_source_file,inchi,num_rings,_ring_size,ring_composition,filter_reason,has_bridged_ring
|
||||
18,18,,,252.208930136,O=C1CCCCC=CCCCCCCCCCO1,,"InChI=1S/C16H28O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h4,6H,1-3,5,7-15H2",1,,{'C': 16},通过桥环和纯碳筛选,False
|
||||
18,18,,,252.208930136,O=C1CCCCCCCC=CCCCCCCO1,,"InChI=1S/C16H28O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h1,3H,2,4-15H2",1,,{'C': 16},通过桥环和纯碳筛选,False
|
||||
18,18,,,254.2245802,O=C1CCCCCCCCCCCCCCCO1,,InChI=1S/C16H30O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h1-15H2,1,,{'C': 16},通过桥环和纯碳筛选,False
|
||||
18,18,,,252.208930136,O=C1CCCCCCCC=CCCCCCCO1,,"InChI=1S/C16H28O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h1,3H,2,4-15H2",1,,{'C': 16},通过桥环和纯碳筛选,False
|
||||
18,18,,,252.208930136,O=C1CCCCC=CCCCCCCCCCO1,,"InChI=1S/C16H28O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h4,6H,1-3,5,7-15H2",1,,{'C': 16},通过桥环和纯碳筛选,False
|
||||
18,18,,,252.208930136,O=C1CCCCCC=CCCCCCCCCO1,,"InChI=1S/C16H28O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h2,4H,1,3,5-15H2",1,,{'C': 16},通过桥环和纯碳筛选,False
|
||||
|
||||
|
@@ -1,29 +1,29 @@
|
||||
num_bonds,num_atoms,_original_file,_batch_id,mol_weight,smiles,_source_file,inchi,num_rings,_ring_size
|
||||
19,19,,,268.240230264,O=C1CCCCCCCCCCCCCCCCO1,,InChI=1S/C17H32O2/c18-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-19-17/h1-16H2,1,
|
||||
19,19,,,268.240230264,O=C1CCCCCCCCCCCCCCCCO1,,InChI=1S/C17H32O2/c18-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-19-17/h1-16H2,1,
|
||||
77,74,,,1056.425220888,[H]C1(C(C)O)CC=C(C)C=C(C)C(OC2([H])OC(C)(C)C(OC(=O)C(C)C)C(O)C2O)C(CC)C=C(C)C(O)CC=CC=C(COC2OC(C)C(OC(=O)c3c(O)c(Cl)c(O)c(Cl)c3CC)C(O)C2OC)C(=O)O1,,"InChI=1S/C52H74Cl2O18/c1-13-30-22-26(6)33(56)18-16-15-17-31(23-66-51-45(65-12)42(61)44(29(9)67-51)69-49(64)35-32(14-2)36(53)39(58)37(54)38(35)57)48(63)68-34(28(8)55)20-19-25(5)21-27(7)43(30)70-50-41(60)40(59)46(52(10,11)72-50)71-47(62)24(3)4/h15-17,19,21-22,24,28-30,33-34,40-46,50-51,55-61H,13-14,18,20,23H2,1-12H3",4,
|
||||
78,75,,,1058.404485444,[H][C@@]1(O[C@H]2C(C)=CC(C)=CC[C@@]([H])([C@@H](C)O)OC(=O)C(CO[C@@H]3O[C@H](C)[C@@H](OC(=O)c4c(O)c(Cl)c(O)c(Cl)c4CC)[C@H](O)[C@@H]3OC)=CC=CC[C@]([H])(O)C(C)=C[C@@H]2OC)OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]1O,,"InChI=1S/C51H72Cl2O19/c1-13-30-34(37(56)36(53)38(57)35(30)52)48(63)69-43-28(8)67-50(44(65-12)41(43)60)66-22-29-16-14-15-17-31(55)25(5)21-33(64-11)42(26(6)20-24(4)18-19-32(27(7)54)68-47(29)62)70-49-40(59)39(58)45(51(9,10)72-49)71-46(61)23(2)3/h14-16,18,20-21,23,27-28,31-33,39-45,49-50,54-60H,13,17,19,22H2,1-12H3/t27-,28-,31+,32+,33+,39-,40+,41+,42+,43-,44+,45+,49-,50-/m1/s1",4,
|
||||
74,71,,,1040.430306268,CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)OC1C(C)OC(OCC2=CC=CCC(O)C(C)=CC(CC)C(OC3OC(C)(C)C(OC(=O)C(C)C)CC3O)C(C)=CC(C)=CCC(C(C)O)OC2=O)C(OC)C1O,,"InChI=1S/C52H74Cl2O17/c1-13-31-22-27(6)34(56)18-16-15-17-32(24-65-51-46(64-12)43(60)45(30(9)66-51)69-49(63)38-33(14-2)39(53)42(59)40(54)41(38)58)48(62)67-36(29(8)55)20-19-26(5)21-28(7)44(31)70-50-35(57)23-37(52(10,11)71-50)68-47(61)25(3)4/h15-17,19,21-22,25,29-31,34-37,43-46,50-51,55-60H,13-14,18,20,23-24H2,1-12H3",4,
|
||||
65,63,,,885.4874559520001,C/C=C\[C@H]1O[C@@](O)([C@@H](C)[C@H](O)[C@H](C)[C@@H]2OC(=O)C(OC)=CC(C)=C[C@@H](C)[C@@H](O)[C@@H](CC)[C@@H](O)[C@H](C)CC(C)=CC=C[C@@H]2OC)C[C@@H](OC(=O)/C=C/C(=O)NC2=C(O)CCC2=O)[C@@H]1C,,"InChI=1S/C48H71NO14/c1-12-15-36-30(7)39(61-41(53)21-20-40(52)49-42-34(50)18-19-35(42)51)25-48(58,63-36)32(9)45(56)31(8)46-37(59-10)17-14-16-26(3)22-28(5)43(54)33(13-2)44(55)29(6)23-27(4)24-38(60-11)47(57)62-46/h12,14-17,20-21,23-24,28-33,36-37,39,43-46,50,54-56,58H,13,18-19,22,25H2,1-11H3,(H,49,52)/b15-12-,17-14?,21-20+,26-16?,27-23?,38-24?/t28-,29-,30-,31+,32+,33+,36-,37+,39-,43+,44-,45-,46+,48-/m1/s1",3,
|
||||
70,67,,,986.383356076,CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@@H]1[C@@H](O)[C@@H](OC)[C@@H](OCC2=CC=CC[C@H](O)C(C)=C[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](O)[C@H](O)[C@@H]3O)C(C)=CC(C)=CCC([C@@H](C)O)OC2=O)O[C@H]1C,,"InChI=1S/C48H68Cl2O17/c1-11-27-20-23(4)30(52)16-14-13-15-28(21-62-47-42(61-10)39(57)41(26(7)63-47)65-45(60)32-29(12-2)33(49)36(54)34(50)35(32)53)44(59)64-31(25(6)51)18-17-22(3)19-24(5)40(27)66-46-38(56)37(55)43(58)48(8,9)67-46/h13-15,17,19-20,25-27,30-31,37-43,46-47,51-58H,11-12,16,18,21H2,1-10H3/t25-,26+,27+,30+,31?,37-,38+,39-,40+,41+,42-,43+,46-,47+/m1/s1",4,
|
||||
75,72,,,1056.4252208880002,CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OCC2=CC=CC[C@H](O)C(C)=C[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)C(C)=CC(C)=CCC([C@@H](C)O)OC2=O)O[C@@H]1C,,"InChI=1S/C52H74Cl2O18/c1-13-30-22-26(6)33(56)18-16-15-17-31(23-66-51-45(65-12)42(61)44(29(9)67-51)69-49(64)35-32(14-2)36(53)39(58)37(54)38(35)57)48(63)68-34(28(8)55)20-19-25(5)21-27(7)43(30)70-50-41(60)40(59)46(52(10,11)72-50)71-47(62)24(3)4/h15-17,19,21-22,24,28-30,33-34,40-46,50-51,55-61H,13-14,18,20,23H2,1-12H3/t28-,29-,30+,33+,34?,40-,41+,42+,43+,44-,45+,46+,50-,51-/m1/s1",4,
|
||||
62,60,,,851.5031060160002,C/C=C/C1OC(O)(C(C)C(O)C(C)C2OC(=O)C(OC)=CC(C)=CC(C)C(O)C(C)C(O)C(C)CC(C)=CC=CC2OC)CC(OC2CC(O)C(OC(N)=O)C(C)O2)C1C,,"InChI=1S/C45H73NO14/c1-13-15-33-27(6)36(57-37-21-32(47)42(31(10)56-37)59-44(46)52)22-45(53,60-33)30(9)40(50)29(8)41-34(54-11)17-14-16-23(2)18-25(4)38(48)28(7)39(49)26(5)19-24(3)20-35(55-12)43(51)58-41/h13-17,19-20,25-34,36-42,47-50,53H,18,21-22H2,1-12H3,(H2,46,52)/b15-13+,17-14?,23-16?,24-19?,35-20?",3,
|
||||
36,35,,,489.309038096,CC1CC(C)CC(C)C(O)C(C#N)=CC=CCC(C2CCCC2C(=O)O)OC(=O)CC(O)C(C)C1,,"InChI=1S/C28H43NO6/c1-17-12-18(2)14-20(4)27(32)21(16-29)8-5-6-11-25(22-9-7-10-23(22)28(33)34)35-26(31)15-24(30)19(3)13-17/h5-6,8,17-20,22-25,27,30,32H,7,9-15H2,1-4H3,(H,33,34)",2,
|
||||
63,61,,,865.5187560800002,C/C=C/[C@H]1O[C@@](O)([C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)C(OC)=CC(C)=C[C@@H](C)[C@@H](O)[C@@H](CC)[C@@H](O)[C@H](C)CC(C)=CC=C[C@@H]2OC)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O2)[C@@H]1C,,"InChI=1S/C46H75NO14/c1-13-16-34-28(7)37(58-38-22-33(48)43(31(10)57-38)60-45(47)53)23-46(54,61-34)30(9)41(51)29(8)42-35(55-11)18-15-17-24(3)19-26(5)39(49)32(14-2)40(50)27(6)20-25(4)21-36(56-12)44(52)59-42/h13,15-18,20-21,26-35,37-43,48-51,54H,14,19,22-23H2,1-12H3,(H2,47,53)/b16-13+,18-15?,24-17?,25-20?,36-21?/t26-,27-,28-,29+,30+,31-,32+,33-,34-,35+,37-,38+,39+,40-,41-,42-,43-,46-/m1/s1",3,
|
||||
75,72,,,1056.425220888,CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OCC2=CC=CC[C@H](O)C(C)=C[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)C(C)=CC(C)=CCC([C@@H](C)O)OC2=O)O[C@@H]1C,,"InChI=1S/C52H74Cl2O18/c1-13-30-22-26(6)33(56)18-16-15-17-31(23-66-51-45(65-12)42(61)44(29(9)67-51)69-49(64)35-32(14-2)36(53)39(58)37(54)38(35)57)48(63)68-34(28(8)55)20-19-25(5)21-27(7)43(30)70-50-41(60)40(59)46(52(10,11)72-50)71-47(62)24(3)4/h15-17,19,21-22,24,28-30,33-34,40-46,50-51,55-61H,13-14,18,20,23H2,1-12H3/t28-,29-,30+,33+,34?,40-,41+,42+,43+,44-,45+,46+,50-,51-/m1/s1",4,
|
||||
36,35,,,489.30903809600005,C[C@@H]1C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O[C@H](C2CCC[C@H]2C(=O)O)CC=CC=C(C#N)[C@H](O)[C@@H](C)C1,,"InChI=1S/C28H43NO6/c1-17-12-18(2)14-20(4)27(32)21(16-29)8-5-6-11-25(22-9-7-10-23(22)28(33)34)35-26(31)15-24(30)19(3)13-17/h5-6,8,17-20,22-25,27,30,32H,7,9-15H2,1-4H3,(H,33,34)/t17-,18+,19-,20-,22?,23+,24-,25-,27+/m0/s1",2,
|
||||
36,35,,,489.30903809600005,C[C@@H]1C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)OC([C@@H]2CCC[C@H]2C(=O)O)CC=CC=C(C#N)[C@H](O)[C@@H](C)C1,,"InChI=1S/C28H43NO6/c1-17-12-18(2)14-20(4)27(32)21(16-29)8-5-6-11-25(22-9-7-10-23(22)28(33)34)35-26(31)15-24(30)19(3)13-17/h5-6,8,17-20,22-25,27,30,32H,7,9-15H2,1-4H3,(H,33,34)/t17-,18+,19-,20-,22+,23+,24-,25?,27+/m0/s1",2,
|
||||
62,60,,,851.5031060160002,CC=CC1OC(O)(C(C)C(O)C(C)C2OC(=O)C(OC)=CC(C)=CC(C)C(O)C(C)C(O)C(C)CC(C)=CC=CC2OC)CC(OC2CC(O)C(OC(N)=O)C(C)O2)C1C,,"InChI=1S/C45H73NO14/c1-13-15-33-27(6)36(57-37-21-32(47)42(31(10)56-37)59-44(46)52)22-45(53,60-33)30(9)40(50)29(8)41-34(54-11)17-14-16-23(2)18-25(4)38(48)28(7)39(49)26(5)19-24(3)20-35(55-12)43(51)58-41/h13-17,19-20,25-34,36-42,47-50,53H,18,21-22H2,1-12H3,(H2,46,52)",3,
|
||||
63,61,,,865.5187560800002,CC=C[C@H]1O[C@@](O)([C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)C(OC)=CC(C)=C[C@@H](C)[C@@H](O)[C@@H](CC)[C@@H](O)[C@H](C)CC(C)=CC=C[C@@H]2OC)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O2)[C@@H]1C,,"InChI=1S/C46H75NO14/c1-13-16-34-28(7)37(58-38-22-33(48)43(31(10)57-38)60-45(47)53)23-46(54,61-34)30(9)41(51)29(8)42-35(55-11)18-15-17-24(3)19-26(5)39(49)32(14-2)40(50)27(6)20-25(4)21-36(56-12)44(52)59-42/h13,15-18,20-21,26-35,37-43,48-51,54H,14,19,22-23H2,1-12H3,(H2,47,53)/t26-,27-,28-,29+,30+,31-,32+,33-,34-,35+,37-,38+,39+,40-,41-,42-,43-,46-/m1/s1",3,
|
||||
19,19,,,268.240230264,O=C1CCCCCCCCCCCCCCCCO1,,InChI=1S/C17H32O2/c18-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-19-17/h1-16H2,1,
|
||||
64,62,,,865.5187560800001,[H]C1(C=CC)OC(O)(C(C)C(O)C(C)C2OC(=O)C(OC)=CC(C)=CC(C)C(O)C(CC)C(O)C(C)CC(C)=CC=CC2OC)CC(OC2CC(O)C(OC(N)=O)C(C)O2)C1C,,"InChI=1S/C46H75NO14/c1-13-16-34-28(7)37(58-38-22-33(48)43(31(10)57-38)60-45(47)53)23-46(54,61-34)30(9)41(51)29(8)42-35(55-11)18-15-17-24(3)19-26(5)39(49)32(14-2)40(50)27(6)20-25(4)21-36(56-12)44(52)59-42/h13,15-18,20-21,26-35,37-43,48-51,54H,14,19,22-23H2,1-12H3,(H2,47,53)",3,
|
||||
36,35,,,489.309038096,CC1CC(C)CC(C)C(O)C(C#N)=CC=CCC(C2CCCC2C(=O)O)OC(=O)CC(O)C(C)C1,,"InChI=1S/C28H43NO6/c1-17-12-18(2)14-20(4)27(32)21(16-29)8-5-6-11-25(22-9-7-10-23(22)28(33)34)35-26(31)15-24(30)19(3)13-17/h5-6,8,17-20,22-25,27,30,32H,7,9-15H2,1-4H3,(H,33,34)",2,
|
||||
66,64,,,885.4874559520001,[H]C1(C(C)C(O)C(C)C2(O)CC(OC(=O)C=CC(=O)NC3=C(O)CCC3=O)C(C)C(C=CC)O2)OC(=O)C(OC)=CC(C)=CC(C)C(O)C(CC)C(O)C(C)CC(C)=CC=CC1OC,,"InChI=1S/C48H71NO14/c1-12-15-36-30(7)39(61-41(53)21-20-40(52)49-42-34(50)18-19-35(42)51)25-48(58,63-36)32(9)45(56)31(8)46-37(59-10)17-14-16-26(3)22-28(5)43(54)33(13-2)44(55)29(6)23-27(4)24-38(60-11)47(57)62-46/h12,14-17,20-21,23-24,28-33,36-37,39,43-46,50,54-56,58H,13,18-19,22,25H2,1-11H3,(H,49,52)",3,
|
||||
75,72,,,1056.425220888,CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OCC2=CC=CC[C@H](O)C(C)=C[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)C(C)=CC(C)=CCC([C@@H](C)O)OC2=O)O[C@@H]1C,,"InChI=1S/C52H74Cl2O18/c1-13-30-22-26(6)33(56)18-16-15-17-31(23-66-51-45(65-12)42(61)44(29(9)67-51)69-49(64)35-32(14-2)36(53)39(58)37(54)38(35)57)48(63)68-34(28(8)55)20-19-25(5)21-27(7)43(30)70-50-41(60)40(59)46(52(10,11)72-50)71-47(62)24(3)4/h15-17,19,21-22,24,28-30,33-34,40-46,50-51,55-61H,13-14,18,20,23H2,1-12H3/t28-,29-,30+,33+,34?,40-,41+,42+,43+,44-,45+,46+,50-,51-/m1/s1",4,
|
||||
75,72,,,1056.425220888,CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@@H]1[C@@H](O)[C@@H](OC)[C@@H](OCC2=CC=CC[C@H](O)C(C)=C[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)C(C)=CC(C)=CC[C@@H](C(C)O)OC2=O)O[C@H]1C,,"InChI=1S/C52H74Cl2O18/c1-13-30-22-26(6)33(56)18-16-15-17-31(23-66-51-45(65-12)42(61)44(29(9)67-51)69-49(64)35-32(14-2)36(53)39(58)37(54)38(35)57)48(63)68-34(28(8)55)20-19-25(5)21-27(7)43(30)70-50-41(60)40(59)46(52(10,11)72-50)71-47(62)24(3)4/h15-17,19,21-22,24,28-30,33-34,40-46,50-51,55-61H,13-14,18,20,23H2,1-12H3/t28?,29-,30-,33-,34-,40+,41-,42+,43-,44-,45+,46-,50+,51-/m0/s1",4,
|
||||
78,75,,,1058.404485444,[H]C1(O)CC=CC=C(COC2OC(C)C(OC(=O)c3c(O)c(Cl)c(O)c(Cl)c3CC)C(O)C2OC)C(=O)OC([H])(C(C)O)CC=C(C)C=C(C)C(OC2([H])OC(C)(C)C(OC(=O)C(C)C)C(O)C2O)C(OC)C=C1C,,"InChI=1S/C51H72Cl2O19/c1-13-30-34(37(56)36(53)38(57)35(30)52)48(63)69-43-28(8)67-50(44(65-12)41(43)60)66-22-29-16-14-15-17-31(55)25(5)21-33(64-11)42(26(6)20-24(4)18-19-32(27(7)54)68-47(29)62)70-49-40(59)39(58)45(51(9,10)72-49)71-46(61)23(2)3/h14-16,18,20-21,23,27-28,31-33,39-45,49-50,54-60H,13,17,19,22H2,1-12H3",4,
|
||||
70,67,,,986.383356076,CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@@H]1[C@@H](O)[C@@H](OC)[C@@H](OCC2=CC=CC[C@H](O)C(C)=C[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](O)[C@H](O)[C@@H]3O)C(C)=CC(C)=CCC([C@@H](C)O)OC2=O)O[C@H]1C,,"InChI=1S/C48H68Cl2O17/c1-11-27-20-23(4)30(52)16-14-13-15-28(21-62-47-42(61-10)39(57)41(26(7)63-47)65-45(60)32-29(12-2)33(49)36(54)34(50)35(32)53)44(59)64-31(25(6)51)18-17-22(3)19-24(5)40(27)66-46-38(56)37(55)43(58)48(8,9)67-46/h13-15,17,19-20,25-27,30-31,37-43,46-47,51-58H,11-12,16,18,21H2,1-10H3/t25-,26+,27+,30+,31?,37-,38+,39-,40+,41+,42-,43+,46-,47+/m1/s1",4,
|
||||
60,58,,,822.5129424280001,C/C=C/[C@H]1O[C@@](O)([C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)C(OC)=CC(C)=C[C@@H](C)[C@@H](O)[C@@H](CC)[C@@H](O)[C@H](C)CC(C)=CC=C[C@@H]2OC)C[C@@H](O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@@H]1C,,"InChI=1S/C45H74O13/c1-13-16-34-28(7)37(56-38-22-33(46)42(50)31(10)55-38)23-45(52,58-34)30(9)41(49)29(8)43-35(53-11)18-15-17-24(3)19-26(5)39(47)32(14-2)40(48)27(6)20-25(4)21-36(54-12)44(51)57-43/h13,15-18,20-21,26-35,37-43,46-50,52H,14,19,22-23H2,1-12H3/b16-13+,18-15?,24-17?,25-20?,36-21?/t26-,27-,28-,29+,30+,31-,32+,33-,34-,35+,37-,38+,39+,40-,41-,42-,43-,45-/m1/s1",3,
|
||||
75,72,,,1056.4252208880002,CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C/C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@@H]1C,,"InChI=1S/C52H74Cl2O18/c1-13-30-22-26(6)33(56)18-16-15-17-31(23-66-51-45(65-12)42(61)44(29(9)67-51)69-49(64)35-32(14-2)36(53)39(58)37(54)38(35)57)48(63)68-34(28(8)55)20-19-25(5)21-27(7)43(30)70-50-41(60)40(59)46(52(10,11)72-50)71-47(62)24(3)4/h15-17,19,21-22,24,28-30,33-34,40-46,50-51,55-61H,13-14,18,20,23H2,1-12H3/b16-15+,25-19+,26-22+,27-21+,31-17+/t28-,29-,30+,33+,34+,40-,41+,42+,43+,44-,45+,46+,50-,51-/m1/s1",4,
|
||||
75,72,,,1056.4252208880002,CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C/C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@@H]1C,,"InChI=1S/C52H74Cl2O18/c1-13-30-22-26(6)33(56)18-16-15-17-31(23-66-51-45(65-12)42(61)44(29(9)67-51)69-49(64)35-32(14-2)36(53)39(58)37(54)38(35)57)48(63)68-34(28(8)55)20-19-25(5)21-27(7)43(30)70-50-41(60)40(59)46(52(10,11)72-50)71-47(62)24(3)4/h15-17,19,21-22,24,28-30,33-34,40-46,50-51,55-61H,13-14,18,20,23H2,1-12H3/b16-15+,25-19+,26-22+,27-21+,31-17+/t28-,29-,30+,33+,34+,40-,41+,42+,43+,44-,45+,46+,50-,51-/m1/s1",4,
|
||||
36,35,,,489.309038096,C[C@@H]1C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)OC([C@@H]2CCC[C@H]2C(=O)O)C/C=C/C=C(\C#N)[C@H](O)[C@@H](C)C1,,"InChI=1S/C28H43NO6/c1-17-12-18(2)14-20(4)27(32)21(16-29)8-5-6-11-25(22-9-7-10-23(22)28(33)34)35-26(31)15-24(30)19(3)13-17/h5-6,8,17-20,22-25,27,30,32H,7,9-15H2,1-4H3,(H,33,34)/b6-5+,21-8+/t17-,18+,19-,20-,22+,23+,24-,25?,27+/m0/s1",2,
|
||||
num_bonds,num_atoms,_original_file,_batch_id,mol_weight,smiles,_source_file,inchi,num_rings,_ring_size,ring_composition,filter_reason,has_bridged_ring
|
||||
19,19,,,268.240230264,O=C1CCCCCCCCCCCCCCCCO1,,InChI=1S/C17H32O2/c18-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-19-17/h1-16H2,1,,{'C': 17},通过桥环和纯碳筛选,False
|
||||
19,19,,,268.240230264,O=C1CCCCCCCCCCCCCCCCO1,,InChI=1S/C17H32O2/c18-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-19-17/h1-16H2,1,,{'C': 17},通过桥环和纯碳筛选,False
|
||||
77,74,,,1056.425220888,[H]C1(C(C)O)CC=C(C)C=C(C)C(OC2([H])OC(C)(C)C(OC(=O)C(C)C)C(O)C2O)C(CC)C=C(C)C(O)CC=CC=C(COC2OC(C)C(OC(=O)c3c(O)c(Cl)c(O)c(Cl)c3CC)C(O)C2OC)C(=O)O1,,"InChI=1S/C52H74Cl2O18/c1-13-30-22-26(6)33(56)18-16-15-17-31(23-66-51-45(65-12)42(61)44(29(9)67-51)69-49(64)35-32(14-2)36(53)39(58)37(54)38(35)57)48(63)68-34(28(8)55)20-19-25(5)21-27(7)43(30)70-50-41(60)40(59)46(52(10,11)72-50)71-47(62)24(3)4/h15-17,19,21-22,24,28-30,33-34,40-46,50-51,55-61H,13-14,18,20,23H2,1-12H3",4,,{'C': 17},通过桥环和纯碳筛选,False
|
||||
78,75,,,1058.404485444,[H][C@@]1(O[C@H]2C(C)=CC(C)=CC[C@@]([H])([C@@H](C)O)OC(=O)C(CO[C@@H]3O[C@H](C)[C@@H](OC(=O)c4c(O)c(Cl)c(O)c(Cl)c4CC)[C@H](O)[C@@H]3OC)=CC=CC[C@]([H])(O)C(C)=C[C@@H]2OC)OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]1O,,"InChI=1S/C51H72Cl2O19/c1-13-30-34(37(56)36(53)38(57)35(30)52)48(63)69-43-28(8)67-50(44(65-12)41(43)60)66-22-29-16-14-15-17-31(55)25(5)21-33(64-11)42(26(6)20-24(4)18-19-32(27(7)54)68-47(29)62)70-49-40(59)39(58)45(51(9,10)72-49)71-46(61)23(2)3/h14-16,18,20-21,23,27-28,31-33,39-45,49-50,54-60H,13,17,19,22H2,1-12H3/t27-,28-,31+,32+,33+,39-,40+,41+,42+,43-,44+,45+,49-,50-/m1/s1",4,,{'C': 17},通过桥环和纯碳筛选,False
|
||||
74,71,,,1040.430306268,CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)OC1C(C)OC(OCC2=CC=CCC(O)C(C)=CC(CC)C(OC3OC(C)(C)C(OC(=O)C(C)C)CC3O)C(C)=CC(C)=CCC(C(C)O)OC2=O)C(OC)C1O,,"InChI=1S/C52H74Cl2O17/c1-13-31-22-27(6)34(56)18-16-15-17-32(24-65-51-46(64-12)43(60)45(30(9)66-51)69-49(63)38-33(14-2)39(53)42(59)40(54)41(38)58)48(62)67-36(29(8)55)20-19-26(5)21-28(7)44(31)70-50-35(57)23-37(52(10,11)71-50)68-47(61)25(3)4/h15-17,19,21-22,25,29-31,34-37,43-46,50-51,55-60H,13-14,18,20,23-24H2,1-12H3",4,,{'C': 17},通过桥环和纯碳筛选,False
|
||||
65,63,,,885.4874559520001,C/C=C\[C@H]1O[C@@](O)([C@@H](C)[C@H](O)[C@H](C)[C@@H]2OC(=O)C(OC)=CC(C)=C[C@@H](C)[C@@H](O)[C@@H](CC)[C@@H](O)[C@H](C)CC(C)=CC=C[C@@H]2OC)C[C@@H](OC(=O)/C=C/C(=O)NC2=C(O)CCC2=O)[C@@H]1C,,"InChI=1S/C48H71NO14/c1-12-15-36-30(7)39(61-41(53)21-20-40(52)49-42-34(50)18-19-35(42)51)25-48(58,63-36)32(9)45(56)31(8)46-37(59-10)17-14-16-26(3)22-28(5)43(54)33(13-2)44(55)29(6)23-27(4)24-38(60-11)47(57)62-46/h12,14-17,20-21,23-24,28-33,36-37,39,43-46,50,54-56,58H,13,18-19,22,25H2,1-11H3,(H,49,52)/b15-12-,17-14?,21-20+,26-16?,27-23?,38-24?/t28-,29-,30-,31+,32+,33+,36-,37+,39-,43+,44-,45-,46+,48-/m1/s1",3,,{'C': 17},通过桥环和纯碳筛选,False
|
||||
70,67,,,986.383356076,CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@@H]1[C@@H](O)[C@@H](OC)[C@@H](OCC2=CC=CC[C@H](O)C(C)=C[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](O)[C@H](O)[C@@H]3O)C(C)=CC(C)=CCC([C@@H](C)O)OC2=O)O[C@H]1C,,"InChI=1S/C48H68Cl2O17/c1-11-27-20-23(4)30(52)16-14-13-15-28(21-62-47-42(61-10)39(57)41(26(7)63-47)65-45(60)32-29(12-2)33(49)36(54)34(50)35(32)53)44(59)64-31(25(6)51)18-17-22(3)19-24(5)40(27)66-46-38(56)37(55)43(58)48(8,9)67-46/h13-15,17,19-20,25-27,30-31,37-43,46-47,51-58H,11-12,16,18,21H2,1-10H3/t25-,26+,27+,30+,31?,37-,38+,39-,40+,41+,42-,43+,46-,47+/m1/s1",4,,{'C': 17},通过桥环和纯碳筛选,False
|
||||
75,72,,,1056.4252208880002,CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OCC2=CC=CC[C@H](O)C(C)=C[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)C(C)=CC(C)=CCC([C@@H](C)O)OC2=O)O[C@@H]1C,,"InChI=1S/C52H74Cl2O18/c1-13-30-22-26(6)33(56)18-16-15-17-31(23-66-51-45(65-12)42(61)44(29(9)67-51)69-49(64)35-32(14-2)36(53)39(58)37(54)38(35)57)48(63)68-34(28(8)55)20-19-25(5)21-27(7)43(30)70-50-41(60)40(59)46(52(10,11)72-50)71-47(62)24(3)4/h15-17,19,21-22,24,28-30,33-34,40-46,50-51,55-61H,13-14,18,20,23H2,1-12H3/t28-,29-,30+,33+,34?,40-,41+,42+,43+,44-,45+,46+,50-,51-/m1/s1",4,,{'C': 17},通过桥环和纯碳筛选,False
|
||||
62,60,,,851.5031060160002,C/C=C/C1OC(O)(C(C)C(O)C(C)C2OC(=O)C(OC)=CC(C)=CC(C)C(O)C(C)C(O)C(C)CC(C)=CC=CC2OC)CC(OC2CC(O)C(OC(N)=O)C(C)O2)C1C,,"InChI=1S/C45H73NO14/c1-13-15-33-27(6)36(57-37-21-32(47)42(31(10)56-37)59-44(46)52)22-45(53,60-33)30(9)40(50)29(8)41-34(54-11)17-14-16-23(2)18-25(4)38(48)28(7)39(49)26(5)19-24(3)20-35(55-12)43(51)58-41/h13-17,19-20,25-34,36-42,47-50,53H,18,21-22H2,1-12H3,(H2,46,52)/b15-13+,17-14?,23-16?,24-19?,35-20?",3,,{'C': 17},通过桥环和纯碳筛选,False
|
||||
36,35,,,489.309038096,CC1CC(C)CC(C)C(O)C(C#N)=CC=CCC(C2CCCC2C(=O)O)OC(=O)CC(O)C(C)C1,,"InChI=1S/C28H43NO6/c1-17-12-18(2)14-20(4)27(32)21(16-29)8-5-6-11-25(22-9-7-10-23(22)28(33)34)35-26(31)15-24(30)19(3)13-17/h5-6,8,17-20,22-25,27,30,32H,7,9-15H2,1-4H3,(H,33,34)",2,,{'C': 17},通过桥环和纯碳筛选,False
|
||||
63,61,,,865.5187560800002,C/C=C/[C@H]1O[C@@](O)([C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)C(OC)=CC(C)=C[C@@H](C)[C@@H](O)[C@@H](CC)[C@@H](O)[C@H](C)CC(C)=CC=C[C@@H]2OC)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O2)[C@@H]1C,,"InChI=1S/C46H75NO14/c1-13-16-34-28(7)37(58-38-22-33(48)43(31(10)57-38)60-45(47)53)23-46(54,61-34)30(9)41(51)29(8)42-35(55-11)18-15-17-24(3)19-26(5)39(49)32(14-2)40(50)27(6)20-25(4)21-36(56-12)44(52)59-42/h13,15-18,20-21,26-35,37-43,48-51,54H,14,19,22-23H2,1-12H3,(H2,47,53)/b16-13+,18-15?,24-17?,25-20?,36-21?/t26-,27-,28-,29+,30+,31-,32+,33-,34-,35+,37-,38+,39+,40-,41-,42-,43-,46-/m1/s1",3,,{'C': 17},通过桥环和纯碳筛选,False
|
||||
75,72,,,1056.425220888,CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OCC2=CC=CC[C@H](O)C(C)=C[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)C(C)=CC(C)=CCC([C@@H](C)O)OC2=O)O[C@@H]1C,,"InChI=1S/C52H74Cl2O18/c1-13-30-22-26(6)33(56)18-16-15-17-31(23-66-51-45(65-12)42(61)44(29(9)67-51)69-49(64)35-32(14-2)36(53)39(58)37(54)38(35)57)48(63)68-34(28(8)55)20-19-25(5)21-27(7)43(30)70-50-41(60)40(59)46(52(10,11)72-50)71-47(62)24(3)4/h15-17,19,21-22,24,28-30,33-34,40-46,50-51,55-61H,13-14,18,20,23H2,1-12H3/t28-,29-,30+,33+,34?,40-,41+,42+,43+,44-,45+,46+,50-,51-/m1/s1",4,,{'C': 17},通过桥环和纯碳筛选,False
|
||||
36,35,,,489.30903809600005,C[C@@H]1C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O[C@H](C2CCC[C@H]2C(=O)O)CC=CC=C(C#N)[C@H](O)[C@@H](C)C1,,"InChI=1S/C28H43NO6/c1-17-12-18(2)14-20(4)27(32)21(16-29)8-5-6-11-25(22-9-7-10-23(22)28(33)34)35-26(31)15-24(30)19(3)13-17/h5-6,8,17-20,22-25,27,30,32H,7,9-15H2,1-4H3,(H,33,34)/t17-,18+,19-,20-,22?,23+,24-,25-,27+/m0/s1",2,,{'C': 17},通过桥环和纯碳筛选,False
|
||||
36,35,,,489.30903809600005,C[C@@H]1C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)OC([C@@H]2CCC[C@H]2C(=O)O)CC=CC=C(C#N)[C@H](O)[C@@H](C)C1,,"InChI=1S/C28H43NO6/c1-17-12-18(2)14-20(4)27(32)21(16-29)8-5-6-11-25(22-9-7-10-23(22)28(33)34)35-26(31)15-24(30)19(3)13-17/h5-6,8,17-20,22-25,27,30,32H,7,9-15H2,1-4H3,(H,33,34)/t17-,18+,19-,20-,22+,23+,24-,25?,27+/m0/s1",2,,{'C': 17},通过桥环和纯碳筛选,False
|
||||
62,60,,,851.5031060160002,CC=CC1OC(O)(C(C)C(O)C(C)C2OC(=O)C(OC)=CC(C)=CC(C)C(O)C(C)C(O)C(C)CC(C)=CC=CC2OC)CC(OC2CC(O)C(OC(N)=O)C(C)O2)C1C,,"InChI=1S/C45H73NO14/c1-13-15-33-27(6)36(57-37-21-32(47)42(31(10)56-37)59-44(46)52)22-45(53,60-33)30(9)40(50)29(8)41-34(54-11)17-14-16-23(2)18-25(4)38(48)28(7)39(49)26(5)19-24(3)20-35(55-12)43(51)58-41/h13-17,19-20,25-34,36-42,47-50,53H,18,21-22H2,1-12H3,(H2,46,52)",3,,{'C': 17},通过桥环和纯碳筛选,False
|
||||
63,61,,,865.5187560800002,CC=C[C@H]1O[C@@](O)([C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)C(OC)=CC(C)=C[C@@H](C)[C@@H](O)[C@@H](CC)[C@@H](O)[C@H](C)CC(C)=CC=C[C@@H]2OC)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC(N)=O)[C@@H](C)O2)[C@@H]1C,,"InChI=1S/C46H75NO14/c1-13-16-34-28(7)37(58-38-22-33(48)43(31(10)57-38)60-45(47)53)23-46(54,61-34)30(9)41(51)29(8)42-35(55-11)18-15-17-24(3)19-26(5)39(49)32(14-2)40(50)27(6)20-25(4)21-36(56-12)44(52)59-42/h13,15-18,20-21,26-35,37-43,48-51,54H,14,19,22-23H2,1-12H3,(H2,47,53)/t26-,27-,28-,29+,30+,31-,32+,33-,34-,35+,37-,38+,39+,40-,41-,42-,43-,46-/m1/s1",3,,{'C': 17},通过桥环和纯碳筛选,False
|
||||
19,19,,,268.240230264,O=C1CCCCCCCCCCCCCCCCO1,,InChI=1S/C17H32O2/c18-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-19-17/h1-16H2,1,,{'C': 17},通过桥环和纯碳筛选,False
|
||||
64,62,,,865.5187560800001,[H]C1(C=CC)OC(O)(C(C)C(O)C(C)C2OC(=O)C(OC)=CC(C)=CC(C)C(O)C(CC)C(O)C(C)CC(C)=CC=CC2OC)CC(OC2CC(O)C(OC(N)=O)C(C)O2)C1C,,"InChI=1S/C46H75NO14/c1-13-16-34-28(7)37(58-38-22-33(48)43(31(10)57-38)60-45(47)53)23-46(54,61-34)30(9)41(51)29(8)42-35(55-11)18-15-17-24(3)19-26(5)39(49)32(14-2)40(50)27(6)20-25(4)21-36(56-12)44(52)59-42/h13,15-18,20-21,26-35,37-43,48-51,54H,14,19,22-23H2,1-12H3,(H2,47,53)",3,,{'C': 17},通过桥环和纯碳筛选,False
|
||||
36,35,,,489.309038096,CC1CC(C)CC(C)C(O)C(C#N)=CC=CCC(C2CCCC2C(=O)O)OC(=O)CC(O)C(C)C1,,"InChI=1S/C28H43NO6/c1-17-12-18(2)14-20(4)27(32)21(16-29)8-5-6-11-25(22-9-7-10-23(22)28(33)34)35-26(31)15-24(30)19(3)13-17/h5-6,8,17-20,22-25,27,30,32H,7,9-15H2,1-4H3,(H,33,34)",2,,{'C': 17},通过桥环和纯碳筛选,False
|
||||
66,64,,,885.4874559520001,[H]C1(C(C)C(O)C(C)C2(O)CC(OC(=O)C=CC(=O)NC3=C(O)CCC3=O)C(C)C(C=CC)O2)OC(=O)C(OC)=CC(C)=CC(C)C(O)C(CC)C(O)C(C)CC(C)=CC=CC1OC,,"InChI=1S/C48H71NO14/c1-12-15-36-30(7)39(61-41(53)21-20-40(52)49-42-34(50)18-19-35(42)51)25-48(58,63-36)32(9)45(56)31(8)46-37(59-10)17-14-16-26(3)22-28(5)43(54)33(13-2)44(55)29(6)23-27(4)24-38(60-11)47(57)62-46/h12,14-17,20-21,23-24,28-33,36-37,39,43-46,50,54-56,58H,13,18-19,22,25H2,1-11H3,(H,49,52)",3,,{'C': 17},通过桥环和纯碳筛选,False
|
||||
75,72,,,1056.425220888,CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OCC2=CC=CC[C@H](O)C(C)=C[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)C(C)=CC(C)=CCC([C@@H](C)O)OC2=O)O[C@@H]1C,,"InChI=1S/C52H74Cl2O18/c1-13-30-22-26(6)33(56)18-16-15-17-31(23-66-51-45(65-12)42(61)44(29(9)67-51)69-49(64)35-32(14-2)36(53)39(58)37(54)38(35)57)48(63)68-34(28(8)55)20-19-25(5)21-27(7)43(30)70-50-41(60)40(59)46(52(10,11)72-50)71-47(62)24(3)4/h15-17,19,21-22,24,28-30,33-34,40-46,50-51,55-61H,13-14,18,20,23H2,1-12H3/t28-,29-,30+,33+,34?,40-,41+,42+,43+,44-,45+,46+,50-,51-/m1/s1",4,,{'C': 17},通过桥环和纯碳筛选,False
|
||||
75,72,,,1056.425220888,CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@@H]1[C@@H](O)[C@@H](OC)[C@@H](OCC2=CC=CC[C@H](O)C(C)=C[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)C(C)=CC(C)=CC[C@@H](C(C)O)OC2=O)O[C@H]1C,,"InChI=1S/C52H74Cl2O18/c1-13-30-22-26(6)33(56)18-16-15-17-31(23-66-51-45(65-12)42(61)44(29(9)67-51)69-49(64)35-32(14-2)36(53)39(58)37(54)38(35)57)48(63)68-34(28(8)55)20-19-25(5)21-27(7)43(30)70-50-41(60)40(59)46(52(10,11)72-50)71-47(62)24(3)4/h15-17,19,21-22,24,28-30,33-34,40-46,50-51,55-61H,13-14,18,20,23H2,1-12H3/t28?,29-,30-,33-,34-,40+,41-,42+,43-,44-,45+,46-,50+,51-/m0/s1",4,,{'C': 17},通过桥环和纯碳筛选,False
|
||||
78,75,,,1058.404485444,[H]C1(O)CC=CC=C(COC2OC(C)C(OC(=O)c3c(O)c(Cl)c(O)c(Cl)c3CC)C(O)C2OC)C(=O)OC([H])(C(C)O)CC=C(C)C=C(C)C(OC2([H])OC(C)(C)C(OC(=O)C(C)C)C(O)C2O)C(OC)C=C1C,,"InChI=1S/C51H72Cl2O19/c1-13-30-34(37(56)36(53)38(57)35(30)52)48(63)69-43-28(8)67-50(44(65-12)41(43)60)66-22-29-16-14-15-17-31(55)25(5)21-33(64-11)42(26(6)20-24(4)18-19-32(27(7)54)68-47(29)62)70-49-40(59)39(58)45(51(9,10)72-49)71-46(61)23(2)3/h14-16,18,20-21,23,27-28,31-33,39-45,49-50,54-60H,13,17,19,22H2,1-12H3",4,,{'C': 17},通过桥环和纯碳筛选,False
|
||||
70,67,,,986.383356076,CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@@H]1[C@@H](O)[C@@H](OC)[C@@H](OCC2=CC=CC[C@H](O)C(C)=C[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](O)[C@H](O)[C@@H]3O)C(C)=CC(C)=CCC([C@@H](C)O)OC2=O)O[C@H]1C,,"InChI=1S/C48H68Cl2O17/c1-11-27-20-23(4)30(52)16-14-13-15-28(21-62-47-42(61-10)39(57)41(26(7)63-47)65-45(60)32-29(12-2)33(49)36(54)34(50)35(32)53)44(59)64-31(25(6)51)18-17-22(3)19-24(5)40(27)66-46-38(56)37(55)43(58)48(8,9)67-46/h13-15,17,19-20,25-27,30-31,37-43,46-47,51-58H,11-12,16,18,21H2,1-10H3/t25-,26+,27+,30+,31?,37-,38+,39-,40+,41+,42-,43+,46-,47+/m1/s1",4,,{'C': 17},通过桥环和纯碳筛选,False
|
||||
60,58,,,822.5129424280001,C/C=C/[C@H]1O[C@@](O)([C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)C(OC)=CC(C)=C[C@@H](C)[C@@H](O)[C@@H](CC)[C@@H](O)[C@H](C)CC(C)=CC=C[C@@H]2OC)C[C@@H](O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)[C@@H]1C,,"InChI=1S/C45H74O13/c1-13-16-34-28(7)37(56-38-22-33(46)42(50)31(10)55-38)23-45(52,58-34)30(9)41(49)29(8)43-35(53-11)18-15-17-24(3)19-26(5)39(47)32(14-2)40(48)27(6)20-25(4)21-36(54-12)44(51)57-43/h13,15-18,20-21,26-35,37-43,46-50,52H,14,19,22-23H2,1-12H3/b16-13+,18-15?,24-17?,25-20?,36-21?/t26-,27-,28-,29+,30+,31-,32+,33-,34-,35+,37-,38+,39+,40-,41-,42-,43-,45-/m1/s1",3,,{'C': 17},通过桥环和纯碳筛选,False
|
||||
75,72,,,1056.4252208880002,CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C/C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@@H]1C,,"InChI=1S/C52H74Cl2O18/c1-13-30-22-26(6)33(56)18-16-15-17-31(23-66-51-45(65-12)42(61)44(29(9)67-51)69-49(64)35-32(14-2)36(53)39(58)37(54)38(35)57)48(63)68-34(28(8)55)20-19-25(5)21-27(7)43(30)70-50-41(60)40(59)46(52(10,11)72-50)71-47(62)24(3)4/h15-17,19,21-22,24,28-30,33-34,40-46,50-51,55-61H,13-14,18,20,23H2,1-12H3/b16-15+,25-19+,26-22+,27-21+,31-17+/t28-,29-,30+,33+,34+,40-,41+,42+,43+,44-,45+,46+,50-,51-/m1/s1",4,,{'C': 17},通过桥环和纯碳筛选,False
|
||||
75,72,,,1056.4252208880002,CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C/C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@@H]1C,,"InChI=1S/C52H74Cl2O18/c1-13-30-22-26(6)33(56)18-16-15-17-31(23-66-51-45(65-12)42(61)44(29(9)67-51)69-49(64)35-32(14-2)36(53)39(58)37(54)38(35)57)48(63)68-34(28(8)55)20-19-25(5)21-27(7)43(30)70-50-41(60)40(59)46(52(10,11)72-50)71-47(62)24(3)4/h15-17,19,21-22,24,28-30,33-34,40-46,50-51,55-61H,13-14,18,20,23H2,1-12H3/b16-15+,25-19+,26-22+,27-21+,31-17+/t28-,29-,30+,33+,34+,40-,41+,42+,43+,44-,45+,46+,50-,51-/m1/s1",4,,{'C': 17},通过桥环和纯碳筛选,False
|
||||
36,35,,,489.309038096,C[C@@H]1C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)OC([C@@H]2CCC[C@H]2C(=O)O)C/C=C/C=C(\C#N)[C@H](O)[C@@H](C)C1,,"InChI=1S/C28H43NO6/c1-17-12-18(2)14-20(4)27(32)21(16-29)8-5-6-11-25(22-9-7-10-23(22)28(33)34)35-26(31)15-24(30)19(3)13-17/h5-6,8,17-20,22-25,27,30,32H,7,9-15H2,1-4H3,(H,33,34)/b6-5+,21-8+/t17-,18+,19-,20-,22+,23+,24-,25?,27+/m0/s1",2,,{'C': 17},通过桥环和纯碳筛选,False
|
||||
|
||||
|
@@ -1 +1,2 @@
|
||||
num_bonds,num_atoms,_original_file,_batch_id,mol_weight,smiles,_source_file,inchi,num_rings,_ring_size
|
||||
num_bonds,num_atoms,_original_file,_batch_id,mol_weight,smiles,_source_file,inchi,num_rings,_ring_size,ring_composition,filter_reason,has_bridged_ring
|
||||
21,21,,,296.235144884,O=C1CCCCCCCCCCCCCCCCC(=O)O1,,InChI=1S/C18H32O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21-17/h1-16H2,1,,{'C': 18},通过桥环和纯碳筛选,False
|
||||
|
||||
|
@@ -1,3 +1,3 @@
|
||||
num_bonds,num_atoms,_original_file,_batch_id,mol_weight,smiles,_source_file,inchi,num_rings,_ring_size
|
||||
87,83,,,1186.6498893960002,COCCCC1OC(O)(C(C)C2CC(OC)C(O)C=C(C)C=C(C)C=C(C)C(OC3OC(C)C(OC)C(O)C3O)C(C)C=C(CO)C=C(OC)C=C(C)C(=O)O2)C(OC)C(O)C1(C)OC1CC(O)C(OC2CC(C)(O)C(O)C(C)O2)C(C)O1,,"InChI=1S/C60H98O23/c1-30-20-31(2)22-41(62)44(73-14)27-43(79-56(68)34(5)24-40(72-13)25-39(29-61)23-33(4)50(32(3)21-30)81-57-49(65)48(64)52(74-15)37(8)78-57)35(6)60(70)55(75-16)54(67)59(11,45(82-60)18-17-19-71-12)83-46-26-42(63)51(36(7)76-46)80-47-28-58(10,69)53(66)38(9)77-47/h20-25,33,35-38,41-55,57,61-67,69-70H,17-19,26-29H2,1-16H3",5,
|
||||
87,83,,,1186.649889396,COCCC[C@H]1O[C@@](O)([C@H](C)C2CC(OC)C(O)C=C(C)C=C(C)C=C(C)C(O[C@H]3O[C@H](C)[C@@H](OC)[C@H](O)[C@H]3O)C(C)C=C(CO)C=C(OC)C=C(C)C(=O)O2)[C@H](OC)[C@@H](O)[C@]1(C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@@](C)(O)[C@H](O)[C@@H](C)O2)[C@@H](C)O1,,"InChI=1S/C60H98O23/c1-30-20-31(2)22-41(62)44(73-14)27-43(79-56(68)34(5)24-40(72-13)25-39(29-61)23-33(4)50(32(3)21-30)81-57-49(65)48(64)52(74-15)37(8)78-57)35(6)60(70)55(75-16)54(67)59(11,45(82-60)18-17-19-71-12)83-46-26-42(63)51(36(7)76-46)80-47-28-58(10,69)53(66)38(9)77-47/h20-25,33,35-38,41-55,57,61-67,69-70H,17-19,26-29H2,1-16H3/t33?,35-,36-,37-,38-,41?,42+,43?,44?,45-,46+,47+,48-,49-,50?,51-,52-,53-,54-,55-,57-,58-,59-,60+/m1/s1",5,
|
||||
num_bonds,num_atoms,_original_file,_batch_id,mol_weight,smiles,_source_file,inchi,num_rings,_ring_size,ring_composition,filter_reason,has_bridged_ring
|
||||
87,83,,,1186.6498893960002,COCCCC1OC(O)(C(C)C2CC(OC)C(O)C=C(C)C=C(C)C=C(C)C(OC3OC(C)C(OC)C(O)C3O)C(C)C=C(CO)C=C(OC)C=C(C)C(=O)O2)C(OC)C(O)C1(C)OC1CC(O)C(OC2CC(C)(O)C(O)C(C)O2)C(C)O1,,"InChI=1S/C60H98O23/c1-30-20-31(2)22-41(62)44(73-14)27-43(79-56(68)34(5)24-40(72-13)25-39(29-61)23-33(4)50(32(3)21-30)81-57-49(65)48(64)52(74-15)37(8)78-57)35(6)60(70)55(75-16)54(67)59(11,45(82-60)18-17-19-71-12)83-46-26-42(63)51(36(7)76-46)80-47-28-58(10,69)53(66)38(9)77-47/h20-25,33,35-38,41-55,57,61-67,69-70H,17-19,26-29H2,1-16H3",5,,{'C': 19},通过桥环和纯碳筛选,False
|
||||
87,83,,,1186.649889396,COCCC[C@H]1O[C@@](O)([C@H](C)C2CC(OC)C(O)C=C(C)C=C(C)C=C(C)C(O[C@H]3O[C@H](C)[C@@H](OC)[C@H](O)[C@H]3O)C(C)C=C(CO)C=C(OC)C=C(C)C(=O)O2)[C@H](OC)[C@@H](O)[C@]1(C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@@](C)(O)[C@H](O)[C@@H](C)O2)[C@@H](C)O1,,"InChI=1S/C60H98O23/c1-30-20-31(2)22-41(62)44(73-14)27-43(79-56(68)34(5)24-40(72-13)25-39(29-61)23-33(4)50(32(3)21-30)81-57-49(65)48(64)52(74-15)37(8)78-57)35(6)60(70)55(75-16)54(67)59(11,45(82-60)18-17-19-71-12)83-46-26-42(63)51(36(7)76-46)80-47-28-58(10,69)53(66)38(9)77-47/h20-25,33,35-38,41-55,57,61-67,69-70H,17-19,26-29H2,1-16H3/t33?,35-,36-,37-,38-,41?,42+,43?,44?,45-,46+,47+,48-,49-,50?,51-,52-,53-,54-,55-,57-,58-,59-,60+/m1/s1",5,,{'C': 19},通过桥环和纯碳筛选,False
|
||||
|
||||
|
Reference in New Issue
Block a user