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2025-11-14 18:46:03 +08:00
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macrolactone_ring_results_complete/macrolactone_ring17_complete.csv Normal file
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num_bonds,num_atoms,_original_file,_batch_id,mol_weight,smiles,_source_file,inchi,num_rings,_ring_size
19,19,,,270.183109312,O=C1CCCCCCCC(=O)OCCCCCCO1,,InChI=1S/C15H26O4/c16-14-10-6-2-1-3-7-11-15(17)19-13-9-5-4-8-12-18-14/h1-13H2,1,
19,19,,,270.183109312,O=C1CCCCCCCC(=O)OCCCCCCO1,,InChI=1S/C15H26O4/c16-14-10-6-2-1-3-7-11-15(17)19-13-9-5-4-8-12-18-14/h1-13H2,1,
19,19,,,270.183109312,O=C1CCCCCCCCCCCC(=O)OCCO1,,InChI=1S/C15H26O4/c16-14-10-8-6-4-2-1-3-5-7-9-11-15(17)19-13-12-18-14/h1-13H2,1,
32,31,,,573.8860233119999,O=C1NC(C(Cl)(Cl)Cl)Oc2ccccc2OC(C(Cl)(Cl)Cl)NC(=O)OCCSCCO1,,"InChI=1S/C16H16Cl6N2O6S/c17-15(18,19)11-23-13(25)27-5-7-31-8-6-28-14(26)24-12(16(20,21)22)30-10-4-2-1-3-9(10)29-11/h1-4,11-12H,5-8H2,(H,23,25)(H,24,26)",2,
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,
19,19,,,270.183109312,O=C1CCCCCCCCC(=O)OCCCCCO1,,InChI=1S/C15H26O4/c16-14-10-6-3-1-2-4-7-11-15(17)19-13-9-5-8-12-18-14/h1-13H2,1,
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,
19,19,,,270.183109312,O=C1CCCCCCCCCCCC(=O)OCCO1,,InChI=1S/C15H26O4/c16-14-10-8-6-4-2-1-3-5-7-9-11-15(17)19-13-12-18-14/h1-13H2,1,
18,18,,,256.20384475599997,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,
19,19,,,270.183109312,O=C1CCCCCCCCC(=O)OCCCCCO1,,InChI=1S/C15H26O4/c16-14-10-6-3-1-2-4-7-11-15(17)19-13-9-5-8-12-18-14/h1-13H2,1,
104,94,,,1332.6350271799997,[H][C@@]12CC(C)(C)CC[C@]1(C(=O)O[C@@H]1OC[C@H](O)[C@@H](O)C1O[C@@H]1OC(C)[C@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@@H](O)C3O)C1O)CC[C@]1(C)C2=CCC2[C@@]3(C)C[C@H](O)[C@@H]4O[C@@H]5OC(CO)[C@@H](O)[C@@H](O)C5O[C@@H]5OC[C@H](O)[C@@H](O)C5OC(=O)C[C@](C)(O)CC(=O)COC[C@@]4(C)C3CC[C@]21C,,"InChI=1S/C64H100O29/c1-27-39(72)47(89-52-45(78)40(73)32(68)23-83-52)46(79)53(86-27)90-49-42(75)34(70)25-85-55(49)93-57(80)64-15-13-58(2,3)18-30(64)29-9-10-37-60(5)19-31(67)51-61(6,36(60)11-12-63(37,8)62(29,7)14-16-64)26-82-22-28(66)17-59(4,81)20-38(71)88-48-41(74)33(69)24-84-54(48)91-50-44(77)43(76)35(21-65)87-56(50)92-51/h9,27,30-37,39-56,65,67-70,72-79,81H,10-26H2,1-8H3/t27?,30-,31-,32+,33-,34-,35?,36?,37?,39-,40+,41+,42+,43+,44+,45?,46?,47-,48?,49?,50?,51-,52-,53-,54-,55-,56-,59+,60-,61-,62+,63+,64-/m0/s1",11,
19,19,,,270.183109312,O=C1CCCCCCCCCCCC(=O)OCCO1,,InChI=1S/C15H26O4/c16-14-10-8-6-4-2-1-3-5-7-9-11-15(17)19-13-12-18-14/h1-13H2,1,
88,78,,,1084.0665394960004,O=C1O[C@H]2[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(O)c(O)c5oc(=O)c6c(c(O)c(O)c7oc(=O)c4c5c76)-c4c(cc(O)c(O)c4O)C(=O)OC[C@H]3OC(O)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O,,"InChI=1S/C48H28O30/c49-10-1-6-17(31(59)27(10)55)19-23-21-22-24(47(70)76-38(21)35(63)33(19)61)20(34(62)36(64)39(22)75-46(23)69)18-9(4-13(52)28(56)32(18)60)43(66)74-37-14(5-72-42(6)65)73-48(71)41-40(37)77-44(67)7-2-11(50)25(53)29(57)15(7)16-8(45(68)78-41)3-12(51)26(54)30(16)58/h1-4,14,37,40-41,48-64,71H,5H2/t14-,37-,40+,41-,48?/m1/s1",11,
82,77,,,1100.420807488,CSC1SCC2C(=O)N(C)[C@@H](C(C)C)C(=O)OC[C@@H](NC(=O)c3cnc4ccccc4n3)C(=O)N[C@@H](C)C(=O)N(C)C1C(=O)N(C)[C@@H](C(C)C)C(=O)OC[C@@H](NC(=O)c1cnc3ccccc3n1)C(=O)N[C@@H](C)C(=O)N2C,,"InChI=1S/C51H64N12O12S2/c1-25(2)38-49(72)74-22-36(59-42(65)34-21-53-30-17-13-15-19-32(30)57-34)44(67)55-28(6)46(69)63(10)40-48(71)62(9)39(26(3)4)50(73)75-23-35(58-41(64)33-20-52-29-16-12-14-18-31(29)56-33)43(66)54-27(5)45(68)60(7)37(47(70)61(38)8)24-77-51(40)76-11/h12-21,25-28,35-40,51H,22-24H2,1-11H3,(H,54,66)(H,55,67)(H,58,64)(H,59,65)/t27-,28-,35+,36+,37?,38-,39-,40?,51?/m0/s1",6,
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,
82,77,,,1100.420807488,CSC1SC[C@H]2C(=O)N(C)[C@@H](C(C)C)C(=O)OC[C@@H](NC(=O)c3cnc4ccccc4n3)C(=O)N[C@@H](C)C(=O)N(C)[C@@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)OC[C@@H](NC(=O)c1cnc3ccccc3n1)C(=O)N[C@@H](C)C(=O)N2C,,"InChI=1S/C51H64N12O12S2/c1-25(2)38-49(72)74-22-36(59-42(65)34-21-53-30-17-13-15-19-32(30)57-34)44(67)55-28(6)46(69)63(10)40-48(71)62(9)39(26(3)4)50(73)75-23-35(58-41(64)33-20-52-29-16-12-14-18-31(29)56-33)43(66)54-27(5)45(68)60(7)37(47(70)61(38)8)24-77-51(40)76-11/h12-21,25-28,35-40,51H,22-24H2,1-11H3,(H,54,66)(H,55,67)(H,58,64)(H,59,65)/t27-,28-,35+,36+,37-,38-,39-,40+,51?/m0/s1",6,
68,62,,,879.5151510680001,CC(C)[C@@H]([NH3+])C(=O)O[C@H](C)[C@@H]1CC=CCC[C@H](O)C(C)(C)[C@@H]2CC[C@@H](C)[C@]3(O2)O[B-]24OC(C(=O)O1)[C@@]1(O[C@@H](CC[C@H]1C)C(C)(C)[C@H](O)CCC[C@@H]1C[C@H](OC(=O)C3O2)[C@@H](C)O1)O4,,"InChI=1S/C45H73BNO15/c1-24(2)36(47)39(50)54-27(5)30-16-12-11-13-17-32(48)42(7,8)34-21-19-26(4)45(57-34)38-41(52)56-31-23-29(53-28(31)6)15-14-18-33(49)43(9,10)35-22-20-25(3)44(58-35)37(40(51)55-30)59-46(60-38,61-44)62-45/h11-12,24-38,48-49H,13-23,47H2,1-10H3/q-1/p+1/t25-,26-,27-,28-,29-,30+,31+,32+,33-,34+,35+,36-,37?,38?,44+,45+,46?/m1/s1",7,
63,56,,,782.0602723440002,O=C1OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c3oc(=O)c4c(c(O)c(O)c5oc(=O)c2c3c54)-c2c1cc(O)c(O)c2O,,"InChI=1S/C34H22O22/c35-6-1-4-9(19(39)17(6)37)11-15-13-14-16(33(50)56-28(13)23(43)21(11)41)12(22(42)24(44)29(14)55-32(15)49)10-5(2-7(36)18(38)20(10)40)31(48)54-27-8(3-52-30(4)47)53-34(51)26(46)25(27)45/h1-2,8,25-27,34-46,51H,3H2/t8-,25-,26-,27-,34?/m1/s1",8,
19,19,,,270.183109312,O=C1CCCCCCCC(=O)OCCCCCCO1,,InChI=1S/C15H26O4/c16-14-10-6-2-1-3-7-11-15(17)19-13-9-5-4-8-12-18-14/h1-13H2,1,
88,78,,,1084.0665394960001,O=C1O[C@H]2[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(O)c(O)c5oc(=O)c6c(c(O)c(O)c7oc(=O)c4c5c76)-c4c(cc(O)c(O)c4O)C(=O)OC[C@H]3OC(O)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O,,"InChI=1S/C48H28O30/c49-10-1-6-17(31(59)27(10)55)19-23-21-22-24(47(70)76-38(21)35(63)33(19)61)20(34(62)36(64)39(22)75-46(23)69)18-9(4-13(52)28(56)32(18)60)43(66)74-37-14(5-72-42(6)65)73-48(71)41-40(37)77-44(67)7-2-11(50)25(53)29(57)15(7)16-8(45(68)78-41)3-12(51)26(54)30(16)58/h1-4,14,37,40-41,48-64,71H,5H2/t14-,37-,40+,41-,48?/m1/s1",11,
63,56,,,782.060272344,O=C1OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c3oc(=O)c4c(c(O)c(O)c5oc(=O)c2c3c54)-c2c1cc(O)c(O)c2O,,"InChI=1S/C34H22O22/c35-6-1-4-9(19(39)17(6)37)11-15-13-14-16(33(50)56-28(13)23(43)21(11)41)12(22(42)24(44)29(14)55-32(15)49)10-5(2-7(36)18(38)20(10)40)31(48)54-27-8(3-52-30(4)47)53-34(51)26(46)25(27)45/h1-2,8,25-27,34-46,51H,3H2/t8-,25-,26-,27-,34?/m1/s1",8,
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,
43,41,,,598.31505208,CC1(C)Sc2cc(C(C)(C)C)c(c(C(C)(C)C)c2)OC(=O)CCC(=O)Oc2c(C(C)(C)C)cc(cc2C(C)(C)C)S1,,"InChI=1S/C35H50O4S2/c1-31(2,3)23-17-21-18-24(32(4,5)6)29(23)38-27(36)15-16-28(37)39-30-25(33(7,8)9)19-22(41-35(13,14)40-21)20-26(30)34(10,11)12/h17-20H,15-16H2,1-14H3",6,
63,56,,,782.0602723440003,O=C1OCC2OC(O)C(O)C(O)C2OC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c3oc(=O)c4c(c(O)c(O)c5oc(=O)c2c3c54)-c2c1cc(O)c(O)c2O,,"InChI=1S/C34H22O22/c35-6-1-4-9(19(39)17(6)37)11-15-13-14-16(33(50)56-28(13)23(43)21(11)41)12(22(42)24(44)29(14)55-32(15)49)10-5(2-7(36)18(38)20(10)40)31(48)54-27-8(3-52-30(4)47)53-34(51)26(46)25(27)45/h1-2,8,25-27,34-46,51H,3H2",8,
88,78,,,1084.0665394960001,O=C1OC2C(O)OC3COC(=O)c4cc(O)c(O)c(O)c4-c4c(O)c(O)c5oc(=O)c6c(c(O)c(O)c7oc(=O)c4c5c76)-c4c(cc(O)c(O)c4O)C(=O)OC3C2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O,,"InChI=1S/C48H28O30/c49-10-1-6-17(31(59)27(10)55)19-23-21-22-24(47(70)76-38(21)35(63)33(19)61)20(34(62)36(64)39(22)75-46(23)69)18-9(4-13(52)28(56)32(18)60)43(66)74-37-14(5-72-42(6)65)73-48(71)41-40(37)77-44(67)7-2-11(50)25(53)29(57)15(7)16-8(45(68)78-41)3-12(51)26(54)30(16)58/h1-4,14,37,40-41,48-64,71H,5H2",11,
62,56,,,782.060272344,O=CC(O)C(O)C1OC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c3oc(=O)c4c(c(O)c(O)c5oc(=O)c2c3c54)-c2c(cc(O)c(O)c2O)C(=O)OCC1O,,"InChI=1S/C34H22O22/c35-3-9(38)21(42)28-10(39)4-53-31(49)5-1-7(36)19(40)22(43)11(5)13-17-15-16-18(34(52)56-29(15)26(47)24(13)45)14(25(46)27(48)30(16)55-33(17)51)12-6(32(50)54-28)2-8(37)20(41)23(12)44/h1-3,9-10,21,28,36-48H,4H2",7,
19,19,,,270.183109312,O=C1CCCCCCCCCCCC(=O)OCCO1,,InChI=1S/C15H26O4/c16-14-10-8-6-4-2-1-3-5-7-9-11-15(17)19-13-12-18-14/h1-13H2,1,
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,
19,19,,,270.183109312,O=C1CCCCCCCCC(=O)OCCCCCO1,,InChI=1S/C15H26O4/c16-14-10-6-3-1-2-4-7-11-15(17)19-13-9-5-8-12-18-14/h1-13H2,1,
103,93,,,1332.6350271799997,CC1O[C@@H](OC2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@@H]7O[C@@H]8OC(CO)[C@@H](O)[C@@H](O)C8O[C@@H]8OC[C@H](O)[C@@H](O)C8OC(=O)C[C@](C)(O)CC(=O)COC[C@@]7(C)C6CC[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@H]2O)C(O)[C@@H](O[C@@H]2OC[C@@H](O)[C@@H](O)C2O)[C@H]1O,,"InChI=1S/C64H100O29/c1-27-39(72)47(89-52-45(78)40(73)32(68)23-83-52)46(79)53(86-27)90-49-42(75)34(70)25-85-55(49)93-57(80)64-15-13-58(2,3)18-30(64)29-9-10-37-60(5)19-31(67)51-61(6,36(60)11-12-63(37,8)62(29,7)14-16-64)26-82-22-28(66)17-59(4,81)20-38(71)88-48-41(74)33(69)24-84-54(48)91-50-44(77)43(76)35(21-65)87-56(50)92-51/h9,27,30-37,39-56,65,67-70,72-79,81H,10-26H2,1-8H3/t27?,30-,31-,32+,33-,34-,35?,36?,37?,39-,40+,41+,42+,43+,44+,45?,46?,47-,48?,49?,50?,51-,52-,53-,54-,55-,56-,59+,60-,61-,62+,63+,64-/m0/s1",11,
24,23,,,320.18563473209,C[n+]1cc2cc(c1)C(=O)OCCCCCCCCCCOC2=O,,"InChI=1S/C18H26NO4/c1-19-13-15-12-16(14-19)18(21)23-11-9-7-5-3-2-4-6-8-10-22-17(15)20/h12-14H,2-11H2,1H3/q+1",2,
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,
82,77,,,1100.420807488,CSC1SCC2C(=O)N(C)C(C(C)C)C(=O)OCC(NC(=O)c3cnc4ccccc4n3)C(=O)NC(C)C(=O)N(C)C1C(=O)N(C)C(C(C)C)C(=O)OCC(NC(=O)c1cnc3ccccc3n1)C(=O)NC(C)C(=O)N2C,,"InChI=1S/C51H64N12O12S2/c1-25(2)38-49(72)74-22-36(59-42(65)34-21-53-30-17-13-15-19-32(30)57-34)44(67)55-28(6)46(69)63(10)40-48(71)62(9)39(26(3)4)50(73)75-23-35(58-41(64)33-20-52-29-16-12-14-18-31(29)56-33)43(66)54-27(5)45(68)60(7)37(47(70)61(38)8)24-77-51(40)76-11/h12-21,25-28,35-40,51H,22-24H2,1-11H3,(H,54,66)(H,55,67)(H,58,64)(H,59,65)",6,
87,78,,,1084.0665394960004,O=CC1OC(=O)c2cc(O)c(O)c(O)c2-c2c(cc(O)c(O)c2O)C(=O)OC1C1OC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c3oc(=O)c4c(c(O)c(O)c5oc(=O)c2c3c54)-c2c(cc(O)c(O)c2O)C(=O)OCC1O,,"InChI=1S/C48H28O30/c49-5-16-40(76-46(70)9-3-13(52)28(56)32(60)18(9)17-8(44(68)74-16)2-12(51)27(55)31(17)59)39-15(54)6-73-43(67)7-1-11(50)29(57)33(61)19(7)21-25-23-24-26(48(72)78-41(23)37(65)35(21)63)22(36(64)38(66)42(24)77-47(25)71)20-10(45(69)75-39)4-14(53)30(58)34(20)62/h1-5,15-16,39-40,50-66H,6H2",10,
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,
24,23,,,320.18563473208997,C[n+]1cc2cc(c1)C(=O)OCCCCCCCCCCOC2=O,,"InChI=1S/C18H26NO4/c1-19-13-15-12-16(14-19)18(21)23-11-9-7-5-3-2-4-6-8-10-22-17(15)20/h12-14H,2-11H2,1H3/q+1",2,
19,19,,,270.183109312,O=C1CCCCCCCC(=O)OCCCCCCO1,,InChI=1S/C15H26O4/c16-14-10-6-2-1-3-7-11-15(17)19-13-9-5-4-8-12-18-14/h1-13H2,1,
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,
37,36,,,501.23626707999995,CC(=O)O[C@@H]1C=CC(C)=C[C@@H](NC(=O)C(C)=O)[C@]2(C)C(=O)O[C@H](C[C@H](O)C=CC(C)=CC1)[C@@H](C)C2=O,,"InChI=1S/C27H35NO8/c1-15-7-10-20(31)14-22-17(3)24(32)27(6,26(34)36-22)23(28-25(33)18(4)29)13-16(2)9-12-21(11-8-15)35-19(5)30/h7-10,12-13,17,20-23,31H,11,14H2,1-6H3,(H,28,33)/t17-,20-,21+,22-,23-,27+/m1/s1",3,
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,
28,28,,,419.1346944719999,C[n+]1cc2cc(c1)C(=O)OCCCCCCCCCCOC2=O.[O-][Cl+3]([O-])([O-])[O-],,"InChI=1S/C18H26NO4.ClHO4/c1-19-13-15-12-16(14-19)18(21)23-11-9-7-5-3-2-4-6-8-10-22-17(15)20;2-1(3,4)5/h12-14H,2-11H2,1H3;(H,2,3,4,5)/q+1;/p-1",2,
18,18,,,256.20384475599997,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,
36,35,,,501.17228483199995,Cc1cccc2c1OCC=CCOC(=O)[C@@H](N)CC(=O)N[C@@H]1CCN(C1)C2=O.O=C(O)C(F)(F)F,,"InChI=1S/C20H25N3O5.C2HF3O2/c1-13-5-4-6-15-18(13)27-9-2-3-10-28-20(26)16(21)11-17(24)22-14-7-8-23(12-14)19(15)25;3-2(4,5)1(6)7/h2-6,14,16H,7-12,21H2,1H3,(H,22,24);(H,6,7)/t14-,16+;/m1./s1",3,
44,41,,,582.230134056,O=C(O)C(F)(F)F.O=C1OCC=CCCC2(CNC2)C(=O)NC2CN(CCc3ccccc32)C(=O)C2CN1CCO2,,"InChI=1S/C25H32N4O5.C2HF3O2/c30-22-21-15-29(11-13-33-21)24(32)34-12-5-1-4-9-25(16-26-17-25)23(31)27-20-14-28(22)10-8-18-6-2-3-7-19(18)20;3-2(4,5)1(6)7/h1-3,5-7,20-21,26H,4,8-17H2,(H,27,31);(H,6,7)",5,
40,38,,,543.1828495159999,N[C@H]1CC(=O)N2CCC(C2)Oc2ccccc2C(=O)N2CCOCC2C=CCOC1=O.O=C(O)C(F)(F)F,,"InChI=1S/C22H27N3O6.C2HF3O2/c23-18-12-20(26)24-8-7-16(13-24)31-19-6-2-1-5-17(19)21(27)25-9-11-29-14-15(25)4-3-10-30-22(18)28;3-2(4,5)1(6)7/h1-6,15-16,18H,7-14,23H2;(H,6,7)/t15?,16?,18-;/m0./s1",4,
18,18,,,256.20384475599997,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,
19,19,,,270.183109312,O=C1CCCCCCCC(=O)OCCCCCCO1,,InChI=1S/C15H26O4/c16-14-10-6-2-1-3-7-11-15(17)19-13-9-5-4-8-12-18-14/h1-13H2,1,
63,56,,,782.0602723440002,O=C1OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c3oc(=O)c4c(c(O)c(O)c5oc(=O)c2c3c54)-c2c1cc(O)c(O)c2O,,"InChI=1S/C34H22O22/c35-6-1-4-9(19(39)17(6)37)11-15-13-14-16(33(50)56-28(13)23(43)21(11)41)12(22(42)24(44)29(14)55-32(15)49)10-5(2-7(36)18(38)20(10)40)31(48)54-27-8(3-52-30(4)47)53-34(51)26(46)25(27)45/h1-2,8,25-27,34-46,51H,3H2/t8-,25-,26-,27-,34?/m1/s1",8,
88,78,,,1084.0665394960004,O=C1O[C@H]2[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(O)c(O)c5oc(=O)c6c(c(O)c(O)c7oc(=O)c4c5c76)-c4c(cc(O)c(O)c4O)C(=O)OC[C@H]3OC(O)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O,,"InChI=1S/C48H28O30/c49-10-1-6-17(31(59)27(10)55)19-23-21-22-24(47(70)76-38(21)35(63)33(19)61)20(34(62)36(64)39(22)75-46(23)69)18-9(4-13(52)28(56)32(18)60)43(66)74-37-14(5-72-42(6)65)73-48(71)41-40(37)77-44(67)7-2-11(50)25(53)29(57)15(7)16-8(45(68)78-41)3-12(51)26(54)30(16)58/h1-4,14,37,40-41,48-64,71H,5H2/t14-,37-,40+,41-,48?/m1/s1",11,
63,56,,,782.0602723440002,O=C1OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c3oc(=O)c4c(c(O)c(O)c5oc(=O)c2c3c54)-c2c1cc(O)c(O)c2O,,"InChI=1S/C34H22O22/c35-6-1-4-9(19(39)17(6)37)11-15-13-14-16(33(50)56-28(13)23(43)21(11)41)12(22(42)24(44)29(14)55-32(15)49)10-5(2-7(36)18(38)20(10)40)31(48)54-27-8(3-52-30(4)47)53-34(51)26(46)25(27)45/h1-2,8,25-27,34-46,51H,3H2/t8-,25-,26-,27-,34?/m1/s1",8,
88,78,,,1084.0665394960004,O=C1O[C@H]2[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(O)c(O)c5oc(=O)c6c(c(O)c(O)c7oc(=O)c4c5c76)-c4c(cc(O)c(O)c4O)C(=O)OC[C@H]3OC(O)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O,,"InChI=1S/C48H28O30/c49-10-1-6-17(31(59)27(10)55)19-23-21-22-24(47(70)76-38(21)35(63)33(19)61)20(34(62)36(64)39(22)75-46(23)69)18-9(4-13(52)28(56)32(18)60)43(66)74-37-14(5-72-42(6)65)73-48(71)41-40(37)77-44(67)7-2-11(50)25(53)29(57)15(7)16-8(45(68)78-41)3-12(51)26(54)30(16)58/h1-4,14,37,40-41,48-64,71H,5H2/t14-,37-,40+,41-,48?/m1/s1",11,
1 num_bonds num_atoms _original_file _batch_id mol_weight smiles _source_file inchi num_rings _ring_size
2 19 19 270.183109312 O=C1CCCCCCCC(=O)OCCCCCCO1 InChI=1S/C15H26O4/c16-14-10-6-2-1-3-7-11-15(17)19-13-9-5-4-8-12-18-14/h1-13H2 1
3 19 19 270.183109312 O=C1CCCCCCCC(=O)OCCCCCCO1 InChI=1S/C15H26O4/c16-14-10-6-2-1-3-7-11-15(17)19-13-9-5-4-8-12-18-14/h1-13H2 1
4 19 19 270.183109312 O=C1CCCCCCCCCCCC(=O)OCCO1 InChI=1S/C15H26O4/c16-14-10-8-6-4-2-1-3-5-7-9-11-15(17)19-13-12-18-14/h1-13H2 1
5 32 31 573.8860233119999 O=C1NC(C(Cl)(Cl)Cl)Oc2ccccc2OC(C(Cl)(Cl)Cl)NC(=O)OCCSCCO1 InChI=1S/C16H16Cl6N2O6S/c17-15(18,19)11-23-13(25)27-5-7-31-8-6-28-14(26)24-12(16(20,21)22)30-10-4-2-1-3-9(10)29-11/h1-4,11-12H,5-8H2,(H,23,25)(H,24,26) 2
6 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
7 19 19 270.183109312 O=C1CCCCCCCCC(=O)OCCCCCO1 InChI=1S/C15H26O4/c16-14-10-6-3-1-2-4-7-11-15(17)19-13-9-5-8-12-18-14/h1-13H2 1
8 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
9 19 19 270.183109312 O=C1CCCCCCCCCCCC(=O)OCCO1 InChI=1S/C15H26O4/c16-14-10-8-6-4-2-1-3-5-7-9-11-15(17)19-13-12-18-14/h1-13H2 1
10 18 18 256.20384475599997 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
11 19 19 270.183109312 O=C1CCCCCCCCC(=O)OCCCCCO1 InChI=1S/C15H26O4/c16-14-10-6-3-1-2-4-7-11-15(17)19-13-9-5-8-12-18-14/h1-13H2 1
12 104 94 1332.6350271799997 [H][C@@]12CC(C)(C)CC[C@]1(C(=O)O[C@@H]1OC[C@H](O)[C@@H](O)C1O[C@@H]1OC(C)[C@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@@H](O)C3O)C1O)CC[C@]1(C)C2=CCC2[C@@]3(C)C[C@H](O)[C@@H]4O[C@@H]5OC(CO)[C@@H](O)[C@@H](O)C5O[C@@H]5OC[C@H](O)[C@@H](O)C5OC(=O)C[C@](C)(O)CC(=O)COC[C@@]4(C)C3CC[C@]21C InChI=1S/C64H100O29/c1-27-39(72)47(89-52-45(78)40(73)32(68)23-83-52)46(79)53(86-27)90-49-42(75)34(70)25-85-55(49)93-57(80)64-15-13-58(2,3)18-30(64)29-9-10-37-60(5)19-31(67)51-61(6,36(60)11-12-63(37,8)62(29,7)14-16-64)26-82-22-28(66)17-59(4,81)20-38(71)88-48-41(74)33(69)24-84-54(48)91-50-44(77)43(76)35(21-65)87-56(50)92-51/h9,27,30-37,39-56,65,67-70,72-79,81H,10-26H2,1-8H3/t27?,30-,31-,32+,33-,34-,35?,36?,37?,39-,40+,41+,42+,43+,44+,45?,46?,47-,48?,49?,50?,51-,52-,53-,54-,55-,56-,59+,60-,61-,62+,63+,64-/m0/s1 11
13 19 19 270.183109312 O=C1CCCCCCCCCCCC(=O)OCCO1 InChI=1S/C15H26O4/c16-14-10-8-6-4-2-1-3-5-7-9-11-15(17)19-13-12-18-14/h1-13H2 1
14 88 78 1084.0665394960004 O=C1O[C@H]2[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(O)c(O)c5oc(=O)c6c(c(O)c(O)c7oc(=O)c4c5c76)-c4c(cc(O)c(O)c4O)C(=O)OC[C@H]3OC(O)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O InChI=1S/C48H28O30/c49-10-1-6-17(31(59)27(10)55)19-23-21-22-24(47(70)76-38(21)35(63)33(19)61)20(34(62)36(64)39(22)75-46(23)69)18-9(4-13(52)28(56)32(18)60)43(66)74-37-14(5-72-42(6)65)73-48(71)41-40(37)77-44(67)7-2-11(50)25(53)29(57)15(7)16-8(45(68)78-41)3-12(51)26(54)30(16)58/h1-4,14,37,40-41,48-64,71H,5H2/t14-,37-,40+,41-,48?/m1/s1 11
15 82 77 1100.420807488 CSC1SCC2C(=O)N(C)[C@@H](C(C)C)C(=O)OC[C@@H](NC(=O)c3cnc4ccccc4n3)C(=O)N[C@@H](C)C(=O)N(C)C1C(=O)N(C)[C@@H](C(C)C)C(=O)OC[C@@H](NC(=O)c1cnc3ccccc3n1)C(=O)N[C@@H](C)C(=O)N2C InChI=1S/C51H64N12O12S2/c1-25(2)38-49(72)74-22-36(59-42(65)34-21-53-30-17-13-15-19-32(30)57-34)44(67)55-28(6)46(69)63(10)40-48(71)62(9)39(26(3)4)50(73)75-23-35(58-41(64)33-20-52-29-16-12-14-18-31(29)56-33)43(66)54-27(5)45(68)60(7)37(47(70)61(38)8)24-77-51(40)76-11/h12-21,25-28,35-40,51H,22-24H2,1-11H3,(H,54,66)(H,55,67)(H,58,64)(H,59,65)/t27-,28-,35+,36+,37?,38-,39-,40?,51?/m0/s1 6
16 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
17 82 77 1100.420807488 CSC1SC[C@H]2C(=O)N(C)[C@@H](C(C)C)C(=O)OC[C@@H](NC(=O)c3cnc4ccccc4n3)C(=O)N[C@@H](C)C(=O)N(C)[C@@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)OC[C@@H](NC(=O)c1cnc3ccccc3n1)C(=O)N[C@@H](C)C(=O)N2C InChI=1S/C51H64N12O12S2/c1-25(2)38-49(72)74-22-36(59-42(65)34-21-53-30-17-13-15-19-32(30)57-34)44(67)55-28(6)46(69)63(10)40-48(71)62(9)39(26(3)4)50(73)75-23-35(58-41(64)33-20-52-29-16-12-14-18-31(29)56-33)43(66)54-27(5)45(68)60(7)37(47(70)61(38)8)24-77-51(40)76-11/h12-21,25-28,35-40,51H,22-24H2,1-11H3,(H,54,66)(H,55,67)(H,58,64)(H,59,65)/t27-,28-,35+,36+,37-,38-,39-,40+,51?/m0/s1 6
18 68 62 879.5151510680001 CC(C)[C@@H]([NH3+])C(=O)O[C@H](C)[C@@H]1CC=CCC[C@H](O)C(C)(C)[C@@H]2CC[C@@H](C)[C@]3(O2)O[B-]24OC(C(=O)O1)[C@@]1(O[C@@H](CC[C@H]1C)C(C)(C)[C@H](O)CCC[C@@H]1C[C@H](OC(=O)C3O2)[C@@H](C)O1)O4 InChI=1S/C45H73BNO15/c1-24(2)36(47)39(50)54-27(5)30-16-12-11-13-17-32(48)42(7,8)34-21-19-26(4)45(57-34)38-41(52)56-31-23-29(53-28(31)6)15-14-18-33(49)43(9,10)35-22-20-25(3)44(58-35)37(40(51)55-30)59-46(60-38,61-44)62-45/h11-12,24-38,48-49H,13-23,47H2,1-10H3/q-1/p+1/t25-,26-,27-,28-,29-,30+,31+,32+,33-,34+,35+,36-,37?,38?,44+,45+,46?/m1/s1 7
19 63 56 782.0602723440002 O=C1OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c3oc(=O)c4c(c(O)c(O)c5oc(=O)c2c3c54)-c2c1cc(O)c(O)c2O InChI=1S/C34H22O22/c35-6-1-4-9(19(39)17(6)37)11-15-13-14-16(33(50)56-28(13)23(43)21(11)41)12(22(42)24(44)29(14)55-32(15)49)10-5(2-7(36)18(38)20(10)40)31(48)54-27-8(3-52-30(4)47)53-34(51)26(46)25(27)45/h1-2,8,25-27,34-46,51H,3H2/t8-,25-,26-,27-,34?/m1/s1 8
20 19 19 270.183109312 O=C1CCCCCCCC(=O)OCCCCCCO1 InChI=1S/C15H26O4/c16-14-10-6-2-1-3-7-11-15(17)19-13-9-5-4-8-12-18-14/h1-13H2 1
21 88 78 1084.0665394960001 O=C1O[C@H]2[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(O)c(O)c5oc(=O)c6c(c(O)c(O)c7oc(=O)c4c5c76)-c4c(cc(O)c(O)c4O)C(=O)OC[C@H]3OC(O)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O InChI=1S/C48H28O30/c49-10-1-6-17(31(59)27(10)55)19-23-21-22-24(47(70)76-38(21)35(63)33(19)61)20(34(62)36(64)39(22)75-46(23)69)18-9(4-13(52)28(56)32(18)60)43(66)74-37-14(5-72-42(6)65)73-48(71)41-40(37)77-44(67)7-2-11(50)25(53)29(57)15(7)16-8(45(68)78-41)3-12(51)26(54)30(16)58/h1-4,14,37,40-41,48-64,71H,5H2/t14-,37-,40+,41-,48?/m1/s1 11
22 63 56 782.060272344 O=C1OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c3oc(=O)c4c(c(O)c(O)c5oc(=O)c2c3c54)-c2c1cc(O)c(O)c2O InChI=1S/C34H22O22/c35-6-1-4-9(19(39)17(6)37)11-15-13-14-16(33(50)56-28(13)23(43)21(11)41)12(22(42)24(44)29(14)55-32(15)49)10-5(2-7(36)18(38)20(10)40)31(48)54-27-8(3-52-30(4)47)53-34(51)26(46)25(27)45/h1-2,8,25-27,34-46,51H,3H2/t8-,25-,26-,27-,34?/m1/s1 8
23 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
24 43 41 598.31505208 CC1(C)Sc2cc(C(C)(C)C)c(c(C(C)(C)C)c2)OC(=O)CCC(=O)Oc2c(C(C)(C)C)cc(cc2C(C)(C)C)S1 InChI=1S/C35H50O4S2/c1-31(2,3)23-17-21-18-24(32(4,5)6)29(23)38-27(36)15-16-28(37)39-30-25(33(7,8)9)19-22(41-35(13,14)40-21)20-26(30)34(10,11)12/h17-20H,15-16H2,1-14H3 6
25 63 56 782.0602723440003 O=C1OCC2OC(O)C(O)C(O)C2OC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c3oc(=O)c4c(c(O)c(O)c5oc(=O)c2c3c54)-c2c1cc(O)c(O)c2O InChI=1S/C34H22O22/c35-6-1-4-9(19(39)17(6)37)11-15-13-14-16(33(50)56-28(13)23(43)21(11)41)12(22(42)24(44)29(14)55-32(15)49)10-5(2-7(36)18(38)20(10)40)31(48)54-27-8(3-52-30(4)47)53-34(51)26(46)25(27)45/h1-2,8,25-27,34-46,51H,3H2 8
26 88 78 1084.0665394960001 O=C1OC2C(O)OC3COC(=O)c4cc(O)c(O)c(O)c4-c4c(O)c(O)c5oc(=O)c6c(c(O)c(O)c7oc(=O)c4c5c76)-c4c(cc(O)c(O)c4O)C(=O)OC3C2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O InChI=1S/C48H28O30/c49-10-1-6-17(31(59)27(10)55)19-23-21-22-24(47(70)76-38(21)35(63)33(19)61)20(34(62)36(64)39(22)75-46(23)69)18-9(4-13(52)28(56)32(18)60)43(66)74-37-14(5-72-42(6)65)73-48(71)41-40(37)77-44(67)7-2-11(50)25(53)29(57)15(7)16-8(45(68)78-41)3-12(51)26(54)30(16)58/h1-4,14,37,40-41,48-64,71H,5H2 11
27 62 56 782.060272344 O=CC(O)C(O)C1OC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c3oc(=O)c4c(c(O)c(O)c5oc(=O)c2c3c54)-c2c(cc(O)c(O)c2O)C(=O)OCC1O InChI=1S/C34H22O22/c35-3-9(38)21(42)28-10(39)4-53-31(49)5-1-7(36)19(40)22(43)11(5)13-17-15-16-18(34(52)56-29(15)26(47)24(13)45)14(25(46)27(48)30(16)55-33(17)51)12-6(32(50)54-28)2-8(37)20(41)23(12)44/h1-3,9-10,21,28,36-48H,4H2 7
28 19 19 270.183109312 O=C1CCCCCCCCCCCC(=O)OCCO1 InChI=1S/C15H26O4/c16-14-10-8-6-4-2-1-3-5-7-9-11-15(17)19-13-12-18-14/h1-13H2 1
29 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
30 19 19 270.183109312 O=C1CCCCCCCCC(=O)OCCCCCO1 InChI=1S/C15H26O4/c16-14-10-6-3-1-2-4-7-11-15(17)19-13-9-5-8-12-18-14/h1-13H2 1
31 103 93 1332.6350271799997 CC1O[C@@H](OC2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@@H]7O[C@@H]8OC(CO)[C@@H](O)[C@@H](O)C8O[C@@H]8OC[C@H](O)[C@@H](O)C8OC(=O)C[C@](C)(O)CC(=O)COC[C@@]7(C)C6CC[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@H]2O)C(O)[C@@H](O[C@@H]2OC[C@@H](O)[C@@H](O)C2O)[C@H]1O InChI=1S/C64H100O29/c1-27-39(72)47(89-52-45(78)40(73)32(68)23-83-52)46(79)53(86-27)90-49-42(75)34(70)25-85-55(49)93-57(80)64-15-13-58(2,3)18-30(64)29-9-10-37-60(5)19-31(67)51-61(6,36(60)11-12-63(37,8)62(29,7)14-16-64)26-82-22-28(66)17-59(4,81)20-38(71)88-48-41(74)33(69)24-84-54(48)91-50-44(77)43(76)35(21-65)87-56(50)92-51/h9,27,30-37,39-56,65,67-70,72-79,81H,10-26H2,1-8H3/t27?,30-,31-,32+,33-,34-,35?,36?,37?,39-,40+,41+,42+,43+,44+,45?,46?,47-,48?,49?,50?,51-,52-,53-,54-,55-,56-,59+,60-,61-,62+,63+,64-/m0/s1 11
32 24 23 320.18563473209 C[n+]1cc2cc(c1)C(=O)OCCCCCCCCCCOC2=O InChI=1S/C18H26NO4/c1-19-13-15-12-16(14-19)18(21)23-11-9-7-5-3-2-4-6-8-10-22-17(15)20/h12-14H,2-11H2,1H3/q+1 2
33 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
34 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
35 82 77 1100.420807488 CSC1SCC2C(=O)N(C)C(C(C)C)C(=O)OCC(NC(=O)c3cnc4ccccc4n3)C(=O)NC(C)C(=O)N(C)C1C(=O)N(C)C(C(C)C)C(=O)OCC(NC(=O)c1cnc3ccccc3n1)C(=O)NC(C)C(=O)N2C InChI=1S/C51H64N12O12S2/c1-25(2)38-49(72)74-22-36(59-42(65)34-21-53-30-17-13-15-19-32(30)57-34)44(67)55-28(6)46(69)63(10)40-48(71)62(9)39(26(3)4)50(73)75-23-35(58-41(64)33-20-52-29-16-12-14-18-31(29)56-33)43(66)54-27(5)45(68)60(7)37(47(70)61(38)8)24-77-51(40)76-11/h12-21,25-28,35-40,51H,22-24H2,1-11H3,(H,54,66)(H,55,67)(H,58,64)(H,59,65) 6
36 87 78 1084.0665394960004 O=CC1OC(=O)c2cc(O)c(O)c(O)c2-c2c(cc(O)c(O)c2O)C(=O)OC1C1OC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c3oc(=O)c4c(c(O)c(O)c5oc(=O)c2c3c54)-c2c(cc(O)c(O)c2O)C(=O)OCC1O InChI=1S/C48H28O30/c49-5-16-40(76-46(70)9-3-13(52)28(56)32(60)18(9)17-8(44(68)74-16)2-12(51)27(55)31(17)59)39-15(54)6-73-43(67)7-1-11(50)29(57)33(61)19(7)21-25-23-24-26(48(72)78-41(23)37(65)35(21)63)22(36(64)38(66)42(24)77-47(25)71)20-10(45(69)75-39)4-14(53)30(58)34(20)62/h1-5,15-16,39-40,50-66H,6H2 10
37 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
38 24 23 320.18563473208997 C[n+]1cc2cc(c1)C(=O)OCCCCCCCCCCOC2=O InChI=1S/C18H26NO4/c1-19-13-15-12-16(14-19)18(21)23-11-9-7-5-3-2-4-6-8-10-22-17(15)20/h12-14H,2-11H2,1H3/q+1 2
39 19 19 270.183109312 O=C1CCCCCCCC(=O)OCCCCCCO1 InChI=1S/C15H26O4/c16-14-10-6-2-1-3-7-11-15(17)19-13-9-5-4-8-12-18-14/h1-13H2 1
40 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
41 37 36 501.23626707999995 CC(=O)O[C@@H]1C=CC(C)=C[C@@H](NC(=O)C(C)=O)[C@]2(C)C(=O)O[C@H](C[C@H](O)C=CC(C)=CC1)[C@@H](C)C2=O InChI=1S/C27H35NO8/c1-15-7-10-20(31)14-22-17(3)24(32)27(6,26(34)36-22)23(28-25(33)18(4)29)13-16(2)9-12-21(11-8-15)35-19(5)30/h7-10,12-13,17,20-23,31H,11,14H2,1-6H3,(H,28,33)/t17-,20-,21+,22-,23-,27+/m1/s1 3
42 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
43 28 28 419.1346944719999 C[n+]1cc2cc(c1)C(=O)OCCCCCCCCCCOC2=O.[O-][Cl+3]([O-])([O-])[O-] InChI=1S/C18H26NO4.ClHO4/c1-19-13-15-12-16(14-19)18(21)23-11-9-7-5-3-2-4-6-8-10-22-17(15)20;2-1(3,4)5/h12-14H,2-11H2,1H3;(H,2,3,4,5)/q+1;/p-1 2
44 18 18 256.20384475599997 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
45 36 35 501.17228483199995 Cc1cccc2c1OCC=CCOC(=O)[C@@H](N)CC(=O)N[C@@H]1CCN(C1)C2=O.O=C(O)C(F)(F)F InChI=1S/C20H25N3O5.C2HF3O2/c1-13-5-4-6-15-18(13)27-9-2-3-10-28-20(26)16(21)11-17(24)22-14-7-8-23(12-14)19(15)25;3-2(4,5)1(6)7/h2-6,14,16H,7-12,21H2,1H3,(H,22,24);(H,6,7)/t14-,16+;/m1./s1 3
46 44 41 582.230134056 O=C(O)C(F)(F)F.O=C1OCC=CCCC2(CNC2)C(=O)NC2CN(CCc3ccccc32)C(=O)C2CN1CCO2 InChI=1S/C25H32N4O5.C2HF3O2/c30-22-21-15-29(11-13-33-21)24(32)34-12-5-1-4-9-25(16-26-17-25)23(31)27-20-14-28(22)10-8-18-6-2-3-7-19(18)20;3-2(4,5)1(6)7/h1-3,5-7,20-21,26H,4,8-17H2,(H,27,31);(H,6,7) 5
47 40 38 543.1828495159999 N[C@H]1CC(=O)N2CCC(C2)Oc2ccccc2C(=O)N2CCOCC2C=CCOC1=O.O=C(O)C(F)(F)F InChI=1S/C22H27N3O6.C2HF3O2/c23-18-12-20(26)24-8-7-16(13-24)31-19-6-2-1-5-17(19)21(27)25-9-11-29-14-15(25)4-3-10-30-22(18)28;3-2(4,5)1(6)7/h1-6,15-16,18H,7-14,23H2;(H,6,7)/t15?,16?,18-;/m0./s1 4
48 18 18 256.20384475599997 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
49 19 19 270.183109312 O=C1CCCCCCCC(=O)OCCCCCCO1 InChI=1S/C15H26O4/c16-14-10-6-2-1-3-7-11-15(17)19-13-9-5-4-8-12-18-14/h1-13H2 1
50 63 56 782.0602723440002 O=C1OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c3oc(=O)c4c(c(O)c(O)c5oc(=O)c2c3c54)-c2c1cc(O)c(O)c2O InChI=1S/C34H22O22/c35-6-1-4-9(19(39)17(6)37)11-15-13-14-16(33(50)56-28(13)23(43)21(11)41)12(22(42)24(44)29(14)55-32(15)49)10-5(2-7(36)18(38)20(10)40)31(48)54-27-8(3-52-30(4)47)53-34(51)26(46)25(27)45/h1-2,8,25-27,34-46,51H,3H2/t8-,25-,26-,27-,34?/m1/s1 8
51 88 78 1084.0665394960004 O=C1O[C@H]2[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(O)c(O)c5oc(=O)c6c(c(O)c(O)c7oc(=O)c4c5c76)-c4c(cc(O)c(O)c4O)C(=O)OC[C@H]3OC(O)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O InChI=1S/C48H28O30/c49-10-1-6-17(31(59)27(10)55)19-23-21-22-24(47(70)76-38(21)35(63)33(19)61)20(34(62)36(64)39(22)75-46(23)69)18-9(4-13(52)28(56)32(18)60)43(66)74-37-14(5-72-42(6)65)73-48(71)41-40(37)77-44(67)7-2-11(50)25(53)29(57)15(7)16-8(45(68)78-41)3-12(51)26(54)30(16)58/h1-4,14,37,40-41,48-64,71H,5H2/t14-,37-,40+,41-,48?/m1/s1 11
52 63 56 782.0602723440002 O=C1OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c3oc(=O)c4c(c(O)c(O)c5oc(=O)c2c3c54)-c2c1cc(O)c(O)c2O InChI=1S/C34H22O22/c35-6-1-4-9(19(39)17(6)37)11-15-13-14-16(33(50)56-28(13)23(43)21(11)41)12(22(42)24(44)29(14)55-32(15)49)10-5(2-7(36)18(38)20(10)40)31(48)54-27-8(3-52-30(4)47)53-34(51)26(46)25(27)45/h1-2,8,25-27,34-46,51H,3H2/t8-,25-,26-,27-,34?/m1/s1 8
53 88 78 1084.0665394960004 O=C1O[C@H]2[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(O)c(O)c5oc(=O)c6c(c(O)c(O)c7oc(=O)c4c5c76)-c4c(cc(O)c(O)c4O)C(=O)OC[C@H]3OC(O)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O InChI=1S/C48H28O30/c49-10-1-6-17(31(59)27(10)55)19-23-21-22-24(47(70)76-38(21)35(63)33(19)61)20(34(62)36(64)39(22)75-46(23)69)18-9(4-13(52)28(56)32(18)60)43(66)74-37-14(5-72-42(6)65)73-48(71)41-40(37)77-44(67)7-2-11(50)25(53)29(57)15(7)16-8(45(68)78-41)3-12(51)26(54)30(16)58/h1-4,14,37,40-41,48-64,71H,5H2/t14-,37-,40+,41-,48?/m1/s1 11