33 KiB
33 KiB
| 1 | num_bonds | num_atoms | _original_file | _batch_id | mol_weight | smiles | _source_file | inchi | num_rings | _ring_size |
|---|---|---|---|---|---|---|---|---|---|---|
| 2 | 21 | 21 | 300.193673996 | O=C1CCCCCCCCCCC(=O)OCCOCCO1 | InChI=1S/C16H28O5/c17-15-9-7-5-3-1-2-4-6-8-10-16(18)21-14-12-19-11-13-20-15/h1-14H2 | 1 | ||||
| 3 | 21 | 21 | 300.19367399600003 | O=C1CCCCCCCCCCC(=O)OCCOCCO1 | InChI=1S/C16H28O5/c17-15-9-7-5-3-1-2-4-6-8-10-16(18)21-14-12-19-11-13-20-15/h1-14H2 | 1 | ||||
| 4 | 42 | 41 | 577.3475488439999 | C=CCC1OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(C(C)CC)NC(=O)C2CCCN2C1=O | InChI=1S/C29H47N5O7/c1-9-12-21-27(38)34-16-11-13-20(34)26(37)31-23(18(5)10-2)28(39)33(8)24(17(3)4)29(40)32(7)19(6)25(36)30-15-14-22(35)41-21/h9,17-21,23-24H,1,10-16H2,2-8H3,(H,30,36)(H,31,37) | 2 | ||||
| 5 | 44 | 43 | 611.353028148 | CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(O)CO)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O | InChI=1S/C29H49N5O9/c1-8-17(4)23-28(41)33(7)24(16(2)3)29(42)32(6)18(5)25(38)30-12-11-22(37)43-21(14-19(36)15-35)27(40)34-13-9-10-20(34)26(39)31-23/h16-21,23-24,35-36H,8-15H2,1-7H3,(H,30,38)(H,31,39) | 2 | ||||
| 6 | 45 | 44 | 623.353028148 | CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(C)C(=O)O)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O | InChI=1S/C30H49N5O9/c1-9-17(4)23-28(40)34(8)24(16(2)3)29(41)33(7)19(6)25(37)31-13-12-22(36)44-21(15-18(5)30(42)43)27(39)35-14-10-11-20(35)26(38)32-23/h16-21,23-24H,9-15H2,1-8H3,(H,31,37)(H,32,38)(H,42,43) | 2 | ||||
| 7 | 49 | 47 | 655.394499036 | CC(C)CC1OC(=O)C2CCCN2C(=O)CCNC(=O)C(Cc2ccccc2)NC(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C1=O | InChI=1S/C35H53N5O7/c1-21(2)19-27-33(44)39(8)30(23(5)6)34(45)38(7)29(22(3)4)32(43)37-25(20-24-13-10-9-11-14-24)31(42)36-17-16-28(41)40-18-12-15-26(40)35(46)47-27/h9-11,13-14,21-23,25-27,29-30H,12,15-20H2,1-8H3,(H,36,42)(H,37,43) | 3 | ||||
| 8 | 43 | 42 | 593.3788489719999 | CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(C)C)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O | InChI=1S/C30H51N5O7/c1-10-19(6)24-29(40)34(9)25(18(4)5)30(41)33(8)20(7)26(37)31-14-13-23(36)42-22(16-17(2)3)28(39)35-15-11-12-21(35)27(38)32-24/h17-22,24-25H,10-16H2,1-9H3,(H,31,37)(H,32,38) | 2 | ||||
| 9 | 50 | 46 | 628.2155912119999 | [H][C@@]12CC(=O)OCCc3ccc(cc3)Oc3cc(ccc3O)CCOC(=O)C1=CO[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)/C2=C\C | InChI=1S/C32H36O13/c1-2-20-21-14-26(35)40-11-9-17-3-6-19(7-4-17)43-24-13-18(5-8-23(24)34)10-12-41-30(39)22(21)16-42-31(20)45-32-29(38)28(37)27(36)25(15-33)44-32/h2-8,13,16,21,25,27-29,31-34,36-38H,9-12,14-15H2,1H3/b20-2-/t21-,25+,27+,28-,29+,31-,32-/m0/s1 | 6 | ||||
| 10 | 91 | 82 | 1221.1478398159995 | C=C(NC(=O)c1csc(-c2nc3c(cc2O)-c2nc(cs2)C(=O)NC([C@H](C)O)C(=O)NC(=CC)c2nc(cs2)C(=O)N[C@H]2C[C@H](O)C(=O)OCc4cccc5[nH]c(c(C)c45)C(=O)SC[C@H](NC(=O)c4csc2n4)c2nc-3cs2)n1)C(N)=O | InChI=1S/C51H43N13O12S6/c1-5-23-46-60-28(14-79-46)41(70)56-25-10-33(67)50(74)76-11-21-7-6-8-24-34(21)18(2)35(54-24)51(75)82-17-31(57-42(71)29-15-80-47(25)61-29)48-58-26(12-78-48)37-22(45-59-30(13-77-45)43(72)64-36(20(4)65)44(73)55-23)9-32(66)38(63-37)49-62-27(16-81-49)40(69)53-19(3)39(52)68/h5-9,12-16,20,25,31,33,36,54,65-67H,3,10-11,17H2,1-2,4H3,(H2,52,68)(H,53,69)(H,55,73)(H,56,70)(H,57,71)(H,64,72)/t20-,25-,31-,33-,36?/m0/s1 | 10 | ||||
| 11 | 91 | 82 | 1221.147839816 | C=C(NC(=O)c1csc(-c2nc3c(cc2O)-c2nc(cs2)C(=O)NC(C(C)O)C(=O)N/C(=C/C)c2nc(cs2)C(=O)NC2CC(O)C(=O)OCc4cccc5[nH]c(c(C)c45)C(=O)SCC(NC(=O)c4csc2n4)c2nc-3cs2)n1)C(N)=O | InChI=1S/C51H43N13O12S6/c1-5-23-46-60-28(14-79-46)41(70)56-25-10-33(67)50(74)76-11-21-7-6-8-24-34(21)18(2)35(54-24)51(75)82-17-31(57-42(71)29-15-80-47(25)61-29)48-58-26(12-78-48)37-22(45-59-30(13-77-45)43(72)64-36(20(4)65)44(73)55-23)9-32(66)38(63-37)49-62-27(16-81-49)40(69)53-19(3)39(52)68/h5-9,12-16,20,25,31,33,36,54,65-67H,3,10-11,17H2,1-2,4H3,(H2,52,68)(H,53,69)(H,55,73)(H,56,70)(H,57,71)(H,64,72)/b23-5+ | 10 | ||||
| 12 | 46 | 45 | 577.347548844 | [H][C@]1(CC=C)OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@]([H])(C(C)C)N(C)C(=O)[C@]([H])([C@@H](C)CC)NC(=O)[C@]2([H])CCCN2C1=O | InChI=1S/C29H47N5O7/c1-9-12-21-27(38)34-16-11-13-20(34)26(37)31-23(18(5)10-2)28(39)33(8)24(17(3)4)29(40)32(7)19(6)25(36)30-15-14-22(35)41-21/h9,17-21,23-24H,1,10-16H2,2-8H3,(H,30,36)(H,31,37)/t18-,19-,20-,21+,23-,24-/m0/s1 | 2 | ||||
| 13 | 91 | 82 | 1221.1478398159998 | C=C(NC(=O)c1csc(-c2nc3c(cc2O)-c2nc(cs2)C(=O)NC(C(C)O)C(=O)N/C(=C\C)c2nc(cs2)C(=O)NC2CC(O)C(=O)OCc4cccc5[nH]c(c(C)c45)C(=O)SCC(NC(=O)c4csc2n4)c2nc-3cs2)n1)C(N)=O | InChI=1S/C51H43N13O12S6/c1-5-23-46-60-28(14-79-46)41(70)56-25-10-33(67)50(74)76-11-21-7-6-8-24-34(21)18(2)35(54-24)51(75)82-17-31(57-42(71)29-15-80-47(25)61-29)48-58-26(12-78-48)37-22(45-59-30(13-77-45)43(72)64-36(20(4)65)44(73)55-23)9-32(66)38(63-37)49-62-27(16-81-49)40(69)53-19(3)39(52)68/h5-9,12-16,20,25,31,33,36,54,65-67H,3,10-11,17H2,1-2,4H3,(H2,52,68)(H,53,69)(H,55,73)(H,56,70)(H,57,71)(H,64,72)/b23-5- | 10 | ||||
| 14 | 88 | 81 | 1021.4731603440002 | [H][C@@]1(CS[C@]2([H])CN3CCC2CC3)CN2C(=O)[C@]([H])(Cc3ccc(N(C)C)cc3)N(C)C(=O)[C@]3([H])CCCN3C(=O)C(CC)NC(=O)[C@@]([H])(NC(=O)c3ncccc3O)[C@@]([H])(C)OC(=O)[C@]([H])(c3ccccc3)NC(=O)[C@]2([H])CC1=O | InChI=1S/C53H67N9O10S/c1-6-37-50(68)61-23-11-14-38(61)51(69)59(5)40(26-32-16-18-36(19-17-32)58(3)4)52(70)62-28-35(30-73-43-29-60-24-20-33(43)21-25-60)42(64)27-39(62)47(65)57-45(34-12-8-7-9-13-34)53(71)72-31(2)44(48(66)55-37)56-49(67)46-41(63)15-10-22-54-46/h7-10,12-13,15-19,22,31,33,35,37-40,43-45,63H,6,11,14,20-21,23-30H2,1-5H3,(H,55,66)(H,56,67)(H,57,65)/t31-,35+,37?,38+,39+,40+,43-,44+,45+/m1/s1 | 9 | ||||
| 15 | 42 | 41 | 579.363198908 | CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(C)C)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)NC1=O | InChI=1S/C29H49N5O7/c1-9-18(6)24-27(38)31-23(17(4)5)29(40)33(8)19(7)25(36)30-13-12-22(35)41-21(15-16(2)3)28(39)34-14-10-11-20(34)26(37)32-24/h16-21,23-24H,9-15H2,1-8H3,(H,30,36)(H,31,38)(H,32,37) | 2 | ||||
| 16 | 91 | 82 | 1221.1478398159998 | C=C(NC(=O)c1csc(-c2nc3c(cc2O)-c2nc(cs2)C(=O)NC(C(C)O)C(=O)N/C(=C\C)c2nc(cs2)C(=O)NC2C[C@H](O)C(=O)OCc4cccc5[nH]c(c(C)c45)C(=O)SCC(NC(=O)c4csc2n4)c2nc-3cs2)n1)C(N)=O | InChI=1S/C51H43N13O12S6/c1-5-23-46-60-28(14-79-46)41(70)56-25-10-33(67)50(74)76-11-21-7-6-8-24-34(21)18(2)35(54-24)51(75)82-17-31(57-42(71)29-15-80-47(25)61-29)48-58-26(12-78-48)37-22(45-59-30(13-77-45)43(72)64-36(20(4)65)44(73)55-23)9-32(66)38(63-37)49-62-27(16-81-49)40(69)53-19(3)39(52)68/h5-9,12-16,20,25,31,33,36,54,65-67H,3,10-11,17H2,1-2,4H3,(H2,52,68)(H,53,69)(H,55,73)(H,56,70)(H,57,71)(H,64,72)/b23-5-/t20?,25?,31?,33-,36?/m0/s1 | 10 | ||||
| 17 | 42 | 42 | 595.394499036 | CCCCC(C)C1CC(=O)NCC(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)O1 | InChI=1S/C30H53N5O7/c1-10-11-12-19(8)22-14-23(36)31-15-24(37)34-25(17(4)5)29(40)33-21(13-16(2)3)28(39)32-20(9)27(38)35-26(18(6)7)30(41)42-22/h16-22,25-26H,10-15H2,1-9H3,(H,31,36)(H,32,39)(H,33,40)(H,34,37)(H,35,38) | 1 | ||||
| 18 | 92 | 87 | 1213.4493903199996 | CS(=O)(=O)O.CS(=O)(=O)O.[H]C1(c2ccccc2)NC(=O)C2([H])CC(=O)C(CSC3([H])CN4CCC3CC4)CN2C(=O)C(Cc2ccc(N(C)C)cc2)N(C)C(=O)C2([H])CCCN2C(=O)C(CC)NC(=O)C(NC(=O)c2ncccc2O)C(C)OC1=O | InChI=1S/C53H67N9O10S.2CH4O3S/c1-6-37-50(68)61-23-11-14-38(61)51(69)59(5)40(26-32-16-18-36(19-17-32)58(3)4)52(70)62-28-35(30-73-43-29-60-24-20-33(43)21-25-60)42(64)27-39(62)47(65)57-45(34-12-8-7-9-13-34)53(71)72-31(2)44(48(66)55-37)56-49(67)46-41(63)15-10-22-54-46;2*1-5(2,3)4/h7-10,12-13,15-19,22,31,33,35,37-40,43-45,63H,6,11,14,20-21,23-30H2,1-5H3,(H,55,66)(H,56,67)(H,57,65);2*1H3,(H,2,3,4) | 9 | ||||
| 19 | 91 | 82 | 1221.1478398159998 | C=C(NC(=O)c1csc(-c2nc3c(cc2O)-c2nc(cs2)C(=O)NC(C(C)O)C(=O)NC(=CC)c2nc(cs2)C(=O)NC2CC(O)C(=O)OCc4cccc5[nH]c(c(C)c45)C(=O)SCC(NC(=O)c4csc2n4)c2nc-3cs2)n1)C(N)=O | InChI=1S/C51H43N13O12S6/c1-5-23-46-60-28(14-79-46)41(70)56-25-10-33(67)50(74)76-11-21-7-6-8-24-34(21)18(2)35(54-24)51(75)82-17-31(57-42(71)29-15-80-47(25)61-29)48-58-26(12-78-48)37-22(45-59-30(13-77-45)43(72)64-36(20(4)65)44(73)55-23)9-32(66)38(63-37)49-62-27(16-81-49)40(69)53-19(3)39(52)68/h5-9,12-16,20,25,31,33,36,54,65-67H,3,10-11,17H2,1-2,4H3,(H2,52,68)(H,53,69)(H,55,73)(H,56,70)(H,57,71)(H,64,72) | 10 | ||||
| 20 | 27 | 26 | 364.11581759999996 | O=C1CCCCC(=O)OCCOC(=O)c2cccc(c2)C(=O)OCCO1 | InChI=1S/C18H20O8/c19-15-6-1-2-7-16(20)24-9-11-26-18(22)14-5-3-4-13(12-14)17(21)25-10-8-23-15/h3-5,12H,1-2,6-11H2 | 2 | ||||
| 21 | 44 | 43 | 609.337378084 | CC(CC1OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(C(C)C)NC(=O)C2CCCN2C1=O)C(=O)O | InChI=1S/C29H47N5O9/c1-15(2)22-27(39)33(8)23(16(3)4)28(40)32(7)18(6)24(36)30-12-11-21(35)43-20(14-17(5)29(41)42)26(38)34-13-9-10-19(34)25(37)31-22/h15-20,22-23H,9-14H2,1-8H3,(H,30,36)(H,31,37)(H,41,42) | 2 | ||||
| 22 | 45 | 44 | 621.4101490999999 | CC[C@H](C)C1C(=O)N(C)[C@@H](C)C(=O)NCCC(=O)O[C@H](CC(C)C)C(=O)N2CC[C@H](C)[C@H]2C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1C | InChI=1S/C32H55N5O7/c1-11-19(5)25-31(42)36(10)27(20(6)12-2)32(43)35(9)22(8)28(39)33-15-13-24(38)44-23(17-18(3)4)30(41)37-16-14-21(7)26(37)29(40)34-25/h18-23,25-27H,11-17H2,1-10H3,(H,33,39)(H,34,40)/t19-,20-,21-,22-,23+,25-,26-,27?/m0/s1 | 2 | ||||
| 23 | 42 | 42 | 595.3944990360001 | CCCCC(C)C1CC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)O1 | InChI=1S/C30H53N5O7/c1-10-11-12-19(8)22-14-23(36)31-15-24(37)34-25(17(4)5)29(40)33-21(13-16(2)3)28(39)32-20(9)27(38)35-26(18(6)7)30(41)42-22/h16-22,25-26H,10-15H2,1-9H3,(H,31,36)(H,32,39)(H,33,40)(H,34,37)(H,35,38)/t19?,20-,21+,22?,25-,26-/m0/s1 | 1 | ||||
| 24 | 80 | 73 | 1021.473160344 | CCC1NC(=O)C(NC(=O)c2ncccc2O)C(C)OC(=O)C(c2ccccc2)NC(=O)C2CC(=O)C(CSC3CN4CCC3CC4)CN2C(=O)C(Cc2ccc(N(C)C)cc2)N(C)C(=O)C2CCCN2C1=O | InChI=1S/C53H67N9O10S/c1-6-37-50(68)61-23-11-14-38(61)51(69)59(5)40(26-32-16-18-36(19-17-32)58(3)4)52(70)62-28-35(30-73-43-29-60-24-20-33(43)21-25-60)42(64)27-39(62)47(65)57-45(34-12-8-7-9-13-34)53(71)72-31(2)44(48(66)55-37)56-49(67)46-41(63)15-10-22-54-46/h7-10,12-13,15-19,22,31,33,35,37-40,43-45,63H,6,11,14,20-21,23-30H2,1-5H3,(H,55,66)(H,56,67)(H,57,65) | 9 | ||||
| 25 | 63 | 60 | 856.4541987279999 | COC[C@H]1C(=O)NCC(=O)N2NCCC[C@H]2C(=O)N(O)[C@H](C)C(=O)O[C@@H](C(C)C)[C@H](NC(=O)[C@](C)(O)[C@]2(O)CC[C@@H](CC(C)C)[C@H](C)O2)C(=O)N2NCCC[C@@H]2C(=O)N1O | InChI=1S/C38H64N8O14/c1-20(2)17-24-13-14-38(55,60-23(24)6)37(7,54)36(53)42-29-30(21(3)4)59-35(52)22(5)45(56)32(49)25-11-9-15-40-43(25)28(47)18-39-31(48)27(19-58-8)46(57)33(50)26-12-10-16-41-44(26)34(29)51/h20-27,29-30,40-41,54-57H,9-19H2,1-8H3,(H,39,48)(H,42,53)/t22-,23+,24+,25+,26-,27+,29+,30+,37+,38+/m1/s1 | 4 | ||||
| 26 | 68 | 59 | 814.356441788 | CC1CC2C3(O)C1OC(=O)C=CC=CC(OC(=O)c1ccccc1)C1CCC(CC(C)(O)C4(O)C5OC6(c7ccccc7)OC4C(C4OC4(CO)C3O)C2(O6)C5C)C1C | InChI=1S/C46H54O13/c1-24-21-32-43(52)35(24)55-33(48)18-12-11-17-31(54-39(49)27-13-7-5-8-14-27)30-20-19-28(25(30)2)22-41(4,51)45(53)36-26(3)44(32)34(37-42(23-47,56-37)40(43)50)38(45)58-46(57-36,59-44)29-15-9-6-10-16-29/h5-18,24-26,28,30-32,34-38,40,47,50-53H,19-23H2,1-4H3 | 12 | ||||
| 27 | 65 | 57 | 794.3877419160001 | CC(C)CC(=O)OC1C=CC=CC(=O)OC2C(C)CC3C2(O)C(O)C2(CO)OC2C2C4OC5(c6ccccc6)OC(C(C)C23O5)C4(O)C(C)(O)CC2CCC1C2C | InChI=1S/C44H58O13/c1-22(2)18-32(47)52-29-14-10-11-15-31(46)53-34-23(3)19-30-41(34,50)38(48)40(21-45)36(54-40)33-37-43(51,39(6,49)20-26-16-17-28(29)24(26)4)35-25(5)42(30,33)57-44(55-35,56-37)27-12-8-7-9-13-27/h7-15,22-26,28-30,33-38,45,48-51H,16-21H2,1-6H3 | 10 | ||||
| 28 | 43 | 42 | 593.3788489719999 | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O | InChI=1S/C30H51N5O7/c1-10-19(6)24-29(40)34(9)25(18(4)5)30(41)33(8)20(7)26(37)31-14-13-23(36)42-22(16-17(2)3)28(39)35-15-11-12-21(35)27(38)32-24/h17-22,24-25H,10-16H2,1-9H3,(H,31,37)(H,32,38)/t19-,20-,21-,22+,24-,25-/m0/s1 | 2 | ||||
| 29 | 86 | 80 | 1128.4683245680003 | CC=C[C@H]1C[C@H]2C(=O)O[C@@H](C)[C@@H](NC(=O)[C@H](C[C@@H]3C[C@H]3[N+](=O)[O-])NC(=O)c3ccc(Cl)n3O)C(=O)NC([C@H](C)c3ccccc3)C(=O)N[C@H](C[C@@H]3C[C@H]3[N+](=O)[O-])C(=O)NC([C@H](C)c3ccccc3)C(=O)NC([C@@H](C)CC)C(=O)N2C1 | InChI=1S/C55H69ClN10O14/c1-7-15-32-22-42-55(74)80-31(6)47(62-49(68)37(23-35-25-40(35)65(76)77)57-50(69)39-20-21-43(56)64(39)75)53(72)61-45(29(4)33-16-11-9-12-17-33)51(70)58-38(24-36-26-41(36)66(78)79)48(67)60-46(30(5)34-18-13-10-14-19-34)52(71)59-44(28(3)8-2)54(73)63(42)27-32/h7,9-21,28-32,35-38,40-42,44-47,75H,8,22-27H2,1-6H3,(H,57,69)(H,58,70)(H,59,71)(H,60,67)(H,61,72)(H,62,68)/t28-,29+,30+,31-,32-,35+,36+,37-,38+,40+,41+,42-,44?,45?,46?,47+/m0/s1 | 7 | ||||
| 30 | 80 | 73 | 1021.473160344 | CCC1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)C2CC(=O)[C@H](CS[C@@H]3CN4CCC3CC4)CN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O | InChI=1S/C53H67N9O10S/c1-6-37-50(68)61-23-11-14-38(61)51(69)59(5)40(26-32-16-18-36(19-17-32)58(3)4)52(70)62-28-35(30-73-43-29-60-24-20-33(43)21-25-60)42(64)27-39(62)47(65)57-45(34-12-8-7-9-13-34)53(71)72-31(2)44(48(66)55-37)56-49(67)46-41(63)15-10-22-54-46/h7-10,12-13,15-19,22,31,33,35,37-40,43-45,63H,6,11,14,20-21,23-30H2,1-5H3,(H,55,66)(H,56,67)(H,57,65)/t31-,35+,37?,38+,39?,40+,43-,44+,45+/m1/s1 | 9 | ||||
| 31 | 91 | 82 | 1221.1478398159998 | C=C(NC(=O)C1=CS/C(=C2\N=C3C(=CC2=O)c2nc(cs2)C(=O)NC([C@@H](C)O)C(=O)N/C(=C\C)c2nc(cs2)C(=O)N[C@@H]2CC(O)C(=O)OCc4cccc5[nH]c(c(C)c45)C(=O)SC[C@@H](NC(=O)c4csc2n4)c2nc3cs2)N1)C(N)=O | InChI=1S/C51H43N13O12S6/c1-5-23-46-60-28(14-79-46)41(70)56-25-10-33(67)50(74)76-11-21-7-6-8-24-34(21)18(2)35(54-24)51(75)82-17-31(57-42(71)29-15-80-47(25)61-29)48-58-26(12-78-48)37-22(45-59-30(13-77-45)43(72)64-36(20(4)65)44(73)55-23)9-32(66)38(63-37)49-62-27(16-81-49)40(69)53-19(3)39(52)68/h5-9,12-16,20,25,31,33,36,54,62,65,67H,3,10-11,17H2,1-2,4H3,(H2,52,68)(H,53,69)(H,55,73)(H,56,70)(H,57,71)(H,64,72)/b23-5-,49-38-/t20-,25-,31-,33?,36?/m1/s1 | 10 | ||||
| 32 | 21 | 21 | 304.152203108 | O=C1CCCCC(=O)OCCOCCOCCOCCO1 | InChI=1S/C14H24O7/c15-13-3-1-2-4-14(16)21-12-10-19-8-6-17-5-7-18-9-11-20-13/h1-12H2 | 1 | ||||
| 33 | 62 | 59 | 840.4592841080002 | CCC(C)CC1CCC(O)(C(C)(O)C(=O)NC2C(=O)N3NCCCC3C(=O)N(O)C(C)C(=O)NCC(=O)N3NCCCC3C(=O)N(O)C(C)C(=O)OC2C(C)C)OC1C | InChI=1S/C38H64N8O13/c1-9-21(4)18-25-14-15-38(55,59-24(25)7)37(8,54)36(53)42-29-30(20(2)3)58-35(52)23(6)46(57)32(49)26-12-10-16-40-43(26)28(47)19-39-31(48)22(5)45(56)33(50)27-13-11-17-41-44(27)34(29)51/h20-27,29-30,40-41,54-57H,9-19H2,1-8H3,(H,39,48)(H,42,53) | 4 | ||||
| 34 | 42 | 41 | 579.363198908 | CC(C)CC1OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(C(C)C)NC(=O)C2CCCN2C1=O | InChI=1S/C29H49N5O7/c1-16(2)15-21-27(38)34-14-10-11-20(34)26(37)31-23(17(3)4)28(39)33(9)24(18(5)6)29(40)32(8)19(7)25(36)30-13-12-22(35)41-21/h16-21,23-24H,10-15H2,1-9H3,(H,30,36)(H,31,37) | 2 | ||||
| 35 | 45 | 44 | 621.4101490999999 | CCC(C)C1(C)NC(=O)C2(C)CCCN2C(=O)C(CC(C)C)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O | InChI=1S/C32H55N5O7/c1-12-21(6)32(9)30(43)36(11)25(20(4)5)28(41)35(10)22(7)26(39)33-16-14-24(38)44-23(18-19(2)3)27(40)37-17-13-15-31(37,8)29(42)34-32/h19-23,25H,12-18H2,1-11H3,(H,33,39)(H,34,42) | 2 | ||||
| 36 | 63 | 60 | 856.454198728 | COCC1C(=O)NCC(=O)N2NCCCC2C(=O)N(O)C(C)C(=O)OC(C(C)C)C(NC(=O)C(C)(O)C2(O)CCC(CC(C)C)C(C)O2)C(=O)N2NCCCC2C(=O)N1O | InChI=1S/C38H64N8O14/c1-20(2)17-24-13-14-38(55,60-23(24)6)37(7,54)36(53)42-29-30(21(3)4)59-35(52)22(5)45(56)32(49)25-11-9-15-40-43(25)28(47)18-39-31(48)27(19-58-8)46(57)33(50)26-12-10-16-41-44(26)34(29)51/h20-27,29-30,40-41,54-57H,9-19H2,1-8H3,(H,39,48)(H,42,53) | 4 | ||||
| 37 | 67 | 62 | 823.354090768 | [H][C@@]12CC(=O)CCN1C(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@]1([H])CCCN1C(=O)[C@@H](CC)NC(=O)[C@@H](NC(=O)c1ncccc1O)[C@@H](C)OC(=O)[C@H](c1ccccc1)NC2=O | InChI=1S/C43H49N7O10/c1-4-29-40(56)49-21-12-17-30(49)41(57)48(3)32(23-26-13-7-5-8-14-26)42(58)50-22-19-28(51)24-31(50)37(53)47-35(27-15-9-6-10-16-27)43(59)60-25(2)34(38(54)45-29)46-39(55)36-33(52)18-11-20-44-36/h5-11,13-16,18,20,25,29-32,34-35,52H,4,12,17,19,21-24H2,1-3H3,(H,45,54)(H,46,55)(H,47,53)/t25-,29-,30+,31+,32+,34+,35+/m1/s1 | 6 | ||||
| 38 | 91 | 82 | 1221.1478398159995 | C=C(NC(=O)c1csc(-c2nc3c(cc2O)-c2nc(cs2)C(=O)NC([C@H](C)O)C(=O)N/C(=C\C)c2nc(cs2)C(=O)N[C@H]2C[C@H](O)C(=O)OCc4cccc5[nH]c(c(C)c45)C(=O)SC[C@H](NC(=O)c4csc2n4)c2nc-3cs2)n1)C(N)=O | InChI=1S/C51H43N13O12S6/c1-5-23-46-60-28(14-79-46)41(70)56-25-10-33(67)50(74)76-11-21-7-6-8-24-34(21)18(2)35(54-24)51(75)82-17-31(57-42(71)29-15-80-47(25)61-29)48-58-26(12-78-48)37-22(45-59-30(13-77-45)43(72)64-36(20(4)65)44(73)55-23)9-32(66)38(63-37)49-62-27(16-81-49)40(69)53-19(3)39(52)68/h5-9,12-16,20,25,31,33,36,54,65-67H,3,10-11,17H2,1-2,4H3,(H2,52,68)(H,53,69)(H,55,73)(H,56,70)(H,57,71)(H,64,72)/b23-5-/t20-,25-,31-,33-,36?/m0/s1 | 10 | ||||
| 39 | 88 | 78 | 1084.0665394960004 | O=C1OCC2OC(O)C3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC3C2OC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c3oc(=O)c4cc(c(O)c5oc(=O)c2c3c54)Oc2c1cc(O)c(O)c2O | InChI=1S/C48H28O30/c49-12-1-7-18(30(58)25(12)53)19-8(2-13(50)26(54)31(19)59)45(67)78-41-40(77-44(7)66)37-17(73-48(41)70)6-71-42(64)11-4-15(52)28(56)34(62)36(11)72-16-5-10-21-23-24(47(69)76-38(21)29(16)57)22(33(61)35(63)39(23)75-46(10)68)20-9(43(65)74-37)3-14(51)27(55)32(20)60/h1-5,17,37,40-41,48-63,70H,6H2 | 13 | ||||
| 40 | 56 | 55 | 785.3694660600001 | CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(O)COC(=O)CC(O)(CC(=O)O)C(=O)O)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O | InChI=1S/C35H55N5O15/c1-8-19(4)27-32(49)39(7)28(18(2)3)33(50)38(6)20(5)29(46)36-12-11-25(44)55-23(31(48)40-13-9-10-22(40)30(47)37-27)14-21(41)17-54-26(45)16-35(53,34(51)52)15-24(42)43/h18-23,27-28,41,53H,8-17H2,1-7H3,(H,36,46)(H,37,47)(H,42,43)(H,51,52) | 2 | ||||
| 41 | 65 | 57 | 794.3877419160001 | CC(C)CC(=O)O[C@H]1C=CC=CC(=O)O[C@H]2[C@@H](C)C[C@H]3[C@]45O[C@]6(c7ccccc7)O[C@H](C4[C@@H]4O[C@]4(CO)[C@@H](O)[C@]23O)[C@@](O)([C@@H](O6)[C@@H]5C)[C@](C)(O)C[C@H]2CC[C@H]1[C@H]2C | InChI=1S/C44H58O13/c1-22(2)18-32(47)52-29-14-10-11-15-31(46)53-34-23(3)19-30-41(34,50)38(48)40(21-45)36(54-40)33-37-43(51,39(6,49)20-26-16-17-28(29)24(26)4)35-25(5)42(30,33)57-44(55-35,56-37)27-12-8-7-9-13-27/h7-15,22-26,28-30,33-38,45,48-51H,16-21H2,1-6H3/t23-,24-,25-,26+,28-,29-,30+,33?,34-,35-,36-,37+,38+,39+,40-,41+,42-,43-,44-/m0/s1 | 10 | ||||
| 42 | 88 | 78 | 1084.0665394960004 | O=C1OC[C@H]2OC(O)[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@H]3[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c3oc(=O)c4cc(c(O)c5oc(=O)c2c3c54)Oc2c1cc(O)c(O)c2O | InChI=1S/C48H28O30/c49-12-1-7-18(30(58)25(12)53)19-8(2-13(50)26(54)31(19)59)45(67)78-41-40(77-44(7)66)37-17(73-48(41)70)6-71-42(64)11-4-15(52)28(56)34(62)36(11)72-16-5-10-21-23-24(47(69)76-38(21)29(16)57)22(33(61)35(63)39(23)75-46(10)68)20-9(43(65)74-37)3-14(51)27(55)32(20)60/h1-5,17,37,40-41,48-63,70H,6H2/t17-,37-,40+,41-,48?/m1/s1 | 13 | ||||
| 43 | 70 | 65 | 866.3962899280002 | [H][C@@]12CC(=O)CCN1C(=O)[C@H](Cc1ccc(N(C)C)cc1)N(C)C(=O)[C@]1([H])CCCN1C(=O)[C@@H](CC)NC(=O)[C@@H](NC(=O)c1ncccc1O)[C@@H](C)OC(=O)[C@H](c1ccccc1)NC2=O | InChI=1S/C45H54N8O10/c1-6-31-42(59)52-22-11-14-32(52)43(60)51(5)34(24-27-16-18-29(19-17-27)50(3)4)44(61)53-23-20-30(54)25-33(53)39(56)49-37(28-12-8-7-9-13-28)45(62)63-26(2)36(40(57)47-31)48-41(58)38-35(55)15-10-21-46-38/h7-10,12-13,15-19,21,26,31-34,36-37,55H,6,11,14,20,22-25H2,1-5H3,(H,47,57)(H,48,58)(H,49,56)/t26-,31-,32+,33+,34+,36+,37+/m1/s1 | 6 | ||||
| 44 | 45 | 44 | 621.4101490999999 | CC[C@H](C)[C@]1(C)NC(=O)[C@]2(C)CCCN2C(=O)[C@@H](CC(C)C)OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O | InChI=1S/C32H55N5O7/c1-12-21(6)32(9)30(43)36(11)25(20(4)5)28(41)35(10)22(7)26(39)33-16-14-24(38)44-23(18-19(2)3)27(40)37-17-13-15-31(37,8)29(42)34-32/h19-23,25H,12-18H2,1-11H3,(H,33,39)(H,34,42)/t21-,22-,23+,25-,31-,32-/m0/s1 | 2 | ||||
| 45 | 39 | 37 | 522.2438120479999 | CCC1NC(=O)C(NC)COC(=O)CNC(=O)C2CC(=O)CCN2C(=O)CNC(=O)C2CCCN2C1=O | InChI=1S/C23H34N6O8/c1-3-14-23(36)29-7-4-5-16(29)21(34)25-10-18(31)28-8-6-13(30)9-17(28)22(35)26-11-19(32)37-12-15(24-2)20(33)27-14/h14-17,24H,3-12H2,1-2H3,(H,25,34)(H,26,35)(H,27,33) | 3 | ||||
| 46 | 84 | 78 | 1117.4612753320002 | CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)[C@H](CS[C@@H]3C[NH+]4CCC3CC4)CN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O.CS(=O)(=O)[O-] | InChI=1S/C53H67N9O10S.CH4O3S/c1-6-37-50(68)61-23-11-14-38(61)51(69)59(5)40(26-32-16-18-36(19-17-32)58(3)4)52(70)62-28-35(30-73-43-29-60-24-20-33(43)21-25-60)42(64)27-39(62)47(65)57-45(34-12-8-7-9-13-34)53(71)72-31(2)44(48(66)55-37)56-49(67)46-41(63)15-10-22-54-46;1-5(2,3)4/h7-10,12-13,15-19,22,31,33,35,37-40,43-45,63H,6,11,14,20-21,23-30H2,1-5H3,(H,55,66)(H,56,67)(H,57,65);1H3,(H,2,3,4)/t31-,35+,37-,38+,39+,40+,43-,44+,45+;/m1./s1 | 9 | ||||
| 47 | 42 | 41 | 577.347548844 | C=CC[C@H]1OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)C([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C1=O | InChI=1S/C29H47N5O7/c1-9-12-21-27(38)34-16-11-13-20(34)26(37)31-23(18(5)10-2)28(39)33(8)24(17(3)4)29(40)32(7)19(6)25(36)30-15-14-22(35)41-21/h9,17-21,23-24H,1,10-16H2,2-8H3,(H,30,36)(H,31,37)/t18-,19-,20-,21+,23?,24-/m0/s1 | 2 | ||||
| 48 | 57 | 50 | 690.1898515680001 | O=C1OCCOC(=O)c2c3cccc2-c2cccc(c2)CSCc2cccc(c2)-c2cccc(c21)-c1cccc(c1)CSCc1cccc-3c1 | InChI=1S/C44H34O4S2/c45-43-41-37-15-5-16-38(41)34-12-3-9-31(23-34)27-50-28-32-10-4-14-36(24-32)40-18-6-17-39(42(40)44(46)48-20-19-47-43)35-13-2-8-30(22-35)26-49-25-29-7-1-11-33(37)21-29/h1-18,21-24H,19-20,25-28H2 | 8 | ||||
| 49 | 21 | 21 | 296.23514488399996 | 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 | ||||
| 50 | 65 | 60 | 823.3540907680001 | CCC1NC(=O)C(NC(=O)c2ncccc2O)C(C)OC(=O)C(c2ccccc2)NC(=O)C2CC(=O)CCN2C(=O)C(Cc2ccccc2)N(C)C(=O)C2CCCN2C1=O | InChI=1S/C43H49N7O10/c1-4-29-40(56)49-21-12-17-30(49)41(57)48(3)32(23-26-13-7-5-8-14-26)42(58)50-22-19-28(51)24-31(50)37(53)47-35(27-15-9-6-10-16-27)43(59)60-25(2)34(38(54)45-29)46-39(55)36-33(52)18-11-20-44-36/h5-11,13-16,18,20,25,29-32,34-35,52H,4,12,17,19,21-24H2,1-3H3,(H,45,54)(H,46,55)(H,47,53) | 6 | ||||
| 51 | 68 | 63 | 866.3962899280001 | CCC1NC(=O)C(NC(=O)c2ncccc2O)C(C)OC(=O)C(c2ccccc2)NC(=O)C2CC(=O)CCN2C(=O)C(Cc2ccc(N(C)C)cc2)N(C)C(=O)C2CCCN2C1=O | InChI=1S/C45H54N8O10/c1-6-31-42(59)52-22-11-14-32(52)43(60)51(5)34(24-27-16-18-29(19-17-27)50(3)4)44(61)53-23-20-30(54)25-33(53)39(56)49-37(28-12-8-7-9-13-28)45(62)63-26(2)36(40(57)47-31)48-41(58)38-35(55)15-10-21-46-38/h7-10,12-13,15-19,21,26,31-34,36-37,55H,6,11,14,20,22-25H2,1-5H3,(H,47,57)(H,48,58)(H,49,56) | 6 | ||||
| 52 | 70 | 65 | 866.396289928 | [H][C@@]12CC(=O)CCN1C(=O)[C@H](Cc1ccc(N(C)C)cc1)N(C)C(=O)[C@]1([H])CCCN1C(=O)[C@H](CC)NC(=O)[C@@H](NC(=O)c1ncccc1O)[C@@H](C)OC(=O)[C@H](c1ccccc1)NC2=O | InChI=1S/C45H54N8O10/c1-6-31-42(59)52-22-11-14-32(52)43(60)51(5)34(24-27-16-18-29(19-17-27)50(3)4)44(61)53-23-20-30(54)25-33(53)39(56)49-37(28-12-8-7-9-13-28)45(62)63-26(2)36(40(57)47-31)48-41(58)38-35(55)15-10-21-46-38/h7-10,12-13,15-19,21,26,31-34,36-37,55H,6,11,14,20,22-25H2,1-5H3,(H,47,57)(H,48,58)(H,49,56)/t26-,31+,32+,33+,34+,36+,37+/m1/s1 | 6 | ||||
| 53 | 82 | 75 | 1021.473160344 | [H][C@@]12CC(=O)[C@H](CS[C@@H]3CN4CCC3CC4)CN1C(=O)[C@H](Cc1ccc(N(C)C)cc1)N(C)C(=O)[C@]1([H])CCCN1C(=O)[C@@H](CC)NC(=O)[C@@H](NC(=O)c1ncccc1O)[C@@H](C)OC(=O)[C@H](c1ccccc1)NC2=O | InChI=1S/C53H67N9O10S/c1-6-37-50(68)61-23-11-14-38(61)51(69)59(5)40(26-32-16-18-36(19-17-32)58(3)4)52(70)62-28-35(30-73-43-29-60-24-20-33(43)21-25-60)42(64)27-39(62)47(65)57-45(34-12-8-7-9-13-34)53(71)72-31(2)44(48(66)55-37)56-49(67)46-41(63)15-10-22-54-46/h7-10,12-13,15-19,22,31,33,35,37-40,43-45,63H,6,11,14,20-21,23-30H2,1-5H3,(H,55,66)(H,56,67)(H,57,65)/t31-,35+,37-,38+,39+,40+,43-,44+,45+/m1/s1 | 9 | ||||
| 54 | 75 | 66 | 814.3564417880001 | [H][C@@]12CC[C@]([H])([C@H](OC(=O)c3ccccc3)C=CC=CC(=O)O[C@@]3([H])[C@@H](C)C[C@]4([H])[C@@]3(O)[C@H](O)[C@@]3(CO)OC3[C@@]3([H])[C@@]5([H])OC6(c7ccccc7)O[C@]43[C@H](C)[C@]([H])(O6)[C@@]5(O)[C@](C)(O)C1)[C@H]2C | InChI=1S/C46H54O13/c1-24-21-32-43(52)35(24)55-33(48)18-12-11-17-31(54-39(49)27-13-7-5-8-14-27)30-20-19-28(25(30)2)22-41(4,51)45(53)36-26(3)44(32)34(37-42(23-47,56-37)40(43)50)38(45)58-46(57-36,59-44)29-15-9-6-10-16-29/h5-18,24-26,28,30-32,34-38,40,47,50-53H,19-23H2,1-4H3/t24-,25-,26+,28+,30-,31+,32+,34-,35-,36-,37?,38+,40+,41+,42-,43-,44+,45-,46?/m0/s1 | 11 | ||||
| 55 | 72 | 64 | 794.3877419160001 | [H][C@@]12CC[C@]([H])([C@H](OC(=O)CC(C)C)C=CC=CC(=O)O[C@@]3([H])[C@@H](C)C[C@]4([H])[C@@]3(O)[C@H](O)[C@@]3(CO)OC3[C@@]3([H])[C@@]5([H])OC6(c7ccccc7)O[C@]43[C@H](C)[C@]([H])(O6)[C@@]5(O)[C@](C)(O)C1)[C@H]2C | InChI=1S/C44H58O13/c1-22(2)18-32(47)52-29-14-10-11-15-31(46)53-34-23(3)19-30-41(34,50)38(48)40(21-45)36(54-40)33-37-43(51,39(6,49)20-26-16-17-28(29)24(26)4)35-25(5)42(30,33)57-44(55-35,56-37)27-12-8-7-9-13-27/h7-15,22-26,28-30,33-38,45,48-51H,16-21H2,1-6H3/t23-,24-,25+,26+,28-,29+,30+,33-,34-,35-,36?,37+,38+,39+,40-,41-,42+,43-,44?/m0/s1 | 10 | ||||
| 56 | 71 | 63 | 778.3928272960001 | [H][C@@]12CC[C@]([H])([C@@H](OC(=O)CC(C)C)C=CC=CC(=O)O[C@@]3([H])[C@@H](C)C[C@]4([H])[C@@]3(O)[C@H](O)[C@@]3(C)OC3[C@@]3([H])[C@@]5([H])OC6(c7ccccc7)O[C@]43[C@H](C)[C@]([H])(O6)[C@@]5(O)[C@](C)(O)C1)[C@H]2C | InChI=1S/C44H58O12/c1-22(2)19-32(46)51-29-15-11-12-16-31(45)52-34-23(3)20-30-41(34,49)38(47)40(7)36(53-40)33-37-43(50,39(6,48)21-26-17-18-28(29)24(26)4)35-25(5)42(30,33)56-44(54-35,55-37)27-13-9-8-10-14-27/h8-16,22-26,28-30,33-38,47-50H,17-21H2,1-7H3/t23-,24-,25+,26+,28-,29-,30+,33-,34-,35-,36?,37+,38+,39+,40-,41-,42+,43-,44?/m0/s1 | 10 | ||||
| 57 | 75 | 66 | 798.3615271680003 | [H]C12O[C@@]3(c4ccccc4)O[C@@]45[C@H](C)[C@]([H])(O3)[C@@]1(O)[C@](C)(O)C[C@@]1([H])CC[C@]([H])([C@@H](OC(=O)c3ccccc3)C=CC=CC(=O)O[C@@]3([H])[C@@H](C)C[C@]4([H])[C@]3(O)[C@H](O)[C@@]3(C)O[C@@]3([H])[C@]25[H])[C@H]1C | InChI=1S/C46H54O12/c1-24-22-32-43(51)35(24)54-33(47)19-13-12-18-31(53-39(48)27-14-8-6-9-15-27)30-21-20-28(25(30)2)23-41(4,50)45(52)36-26(3)44(32)34(37-42(5,55-37)40(43)49)38(45)57-46(56-36,58-44)29-16-10-7-11-17-29/h6-19,24-26,28,30-32,34-38,40,49-52H,20-23H2,1-5H3/t24-,25-,26+,28+,30-,31-,32+,34+,35-,36-,37-,38?,40+,41+,42-,43+,44-,45-,46-/m0/s1 | 11 | ||||
| 58 | 75 | 66 | 814.3564417880001 | [H][C@@]12CC[C@]([H])([C@@H](OC(=O)c3ccccc3)C=CC=CC(=O)O[C@@]3([H])[C@@H](C)C[C@]4([H])[C@@]3(O)[C@H](O)[C@@]3(CO)OC3[C@@]3([H])[C@@]5([H])OC6(c7ccccc7)O[C@]43[C@H](C)[C@]([H])(O6)[C@@]5(O)[C@](C)(O)C1)[C@H]2C | InChI=1S/C46H54O13/c1-24-21-32-43(52)35(24)55-33(48)18-12-11-17-31(54-39(49)27-13-7-5-8-14-27)30-20-19-28(25(30)2)22-41(4,51)45(53)36-26(3)44(32)34(37-42(23-47,56-37)40(43)50)38(45)58-46(57-36,59-44)29-15-9-6-10-16-29/h5-18,24-26,28,30-32,34-38,40,47,50-53H,19-23H2,1-4H3/t24-,25-,26+,28+,30-,31-,32+,34-,35-,36-,37?,38+,40+,41+,42-,43-,44+,45-,46?/m0/s1 | 11 | ||||
| 59 | 90 | 80 | 1116.0563687360002 | O=C1OC2C(O)OC3COOC(=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)OOC3C2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O | InChI=1S/C48H28O32/c49-10-1-6-15(29(57)25(10)53)16-7(2-11(50)26(54)30(16)58)43(66)77-41-40(76-42(6)65)37-14(73-48(41)71)5-72-79-44(67)8-3-12(51)27(55)31(59)17(8)19-23-21-22-24(47(70)75-38(21)35(63)33(19)61)20(34(62)36(64)39(22)74-46(23)69)18-9(45(68)80-78-37)4-13(52)28(56)32(18)60/h1-4,14,37,40-41,48-64,71H,5H2 | 11 | ||||
| 60 | 65 | 57 | 794.3877419160002 | CC(C)CC(=O)O[C@H]1C=CC=CC(=O)O[C@H]2[C@@H](C)C[C@H]3[C@@]45O[C@]6(c7ccccc7)O[C@@H](C4[C@H]4O[C@@]4(CO)[C@H](O)[C@@]23O)[C@@](O)([C@@H](O6)[C@H]5C)[C@](C)(O)C[C@H]2CC[C@@H]1[C@H]2C | InChI=1S/C44H58O13/c1-22(2)18-32(47)52-29-14-10-11-15-31(46)53-34-23(3)19-30-41(34,50)38(48)40(21-45)36(54-40)33-37-43(51,39(6,49)20-26-16-17-28(29)24(26)4)35-25(5)42(30,33)57-44(55-35,56-37)27-12-8-7-9-13-27/h7-15,22-26,28-30,33-38,45,48-51H,16-21H2,1-6H3/t23-,24-,25+,26+,28+,29-,30+,33?,34-,35-,36+,37-,38-,39+,40+,41-,42+,43-,44-/m0/s1 | 10 | ||||
| 61 | 65 | 57 | 794.3877419160002 | CC(C)CC(=O)O[C@@H]1C=CC=CC(=O)O[C@H]2[C@@H](C)C[C@H]3[C@]45O[C@]6(c7ccccc7)O[C@H](C4[C@@H]4O[C@]4(CO)[C@@H](O)[C@@]23O)[C@@](O)([C@@H](O6)[C@H]5C)[C@](C)(O)C[C@H]2CC[C@H]1[C@H]2C | InChI=1S/C44H58O13/c1-22(2)18-32(47)52-29-14-10-11-15-31(46)53-34-23(3)19-30-41(34,50)38(48)40(21-45)36(54-40)33-37-43(51,39(6,49)20-26-16-17-28(29)24(26)4)35-25(5)42(30,33)57-44(55-35,56-37)27-12-8-7-9-13-27/h7-15,22-26,28-30,33-38,45,48-51H,16-21H2,1-6H3/t23-,24-,25+,26+,28-,29+,30+,33?,34-,35-,36-,37+,38+,39+,40-,41-,42-,43-,44-/m0/s1 | 10 | ||||
| 62 | 60 | 57 | 803.4819766480001 | C=CCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)C(O)/C(C)=C/C3CCC(O)C(OC)C3)CC1=O)C(C)CC2OC | InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-35(24-34(31)47)29(6)39(48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-33,35-40,46,48,52H,1,11-18,20,22-24H2,2-9H3/b25-19?,27-21+ | 4 | ||||
| 63 | 68 | 63 | 866.396289928 | CCC1NC(=O)C(NC(=O)c2ncccc2O)C(C)OC(=O)C(c2ccccc2)NC(=O)C2CC(=O)CCN2C(=O)C(Cc2ccc(N(C)C)cc2)N(C)C(=O)C2CCCN2C1=O | InChI=1S/C45H54N8O10/c1-6-31-42(59)52-22-11-14-32(52)43(60)51(5)34(24-27-16-18-29(19-17-27)50(3)4)44(61)53-23-20-30(54)25-33(53)39(56)49-37(28-12-8-7-9-13-28)45(62)63-26(2)36(40(57)47-31)48-41(58)38-35(55)15-10-21-46-38/h7-10,12-13,15-19,21,26,31-34,36-37,55H,6,11,14,20,22-25H2,1-5H3,(H,47,57)(H,48,58)(H,49,56) | 6 | ||||
| 64 | 91 | 82 | 1221.1478398159998 | C=C(NC(=O)c1csc(-c2nc3c(cc2O)-c2nc(cs2)C(=O)NC(C(C)O)C(=O)N/C(=C/C)c2nc(cs2)C(=O)NC2CC(O)C(=O)OCc4cccc5[nH]c(c(C)c45)C(=O)SCC(NC(=O)c4csc2n4)c2nc-3cs2)n1)C(N)=O | InChI=1S/C51H43N13O12S6/c1-5-23-46-60-28(14-79-46)41(70)56-25-10-33(67)50(74)76-11-21-7-6-8-24-34(21)18(2)35(54-24)51(75)82-17-31(57-42(71)29-15-80-47(25)61-29)48-58-26(12-78-48)37-22(45-59-30(13-77-45)43(72)64-36(20(4)65)44(73)55-23)9-32(66)38(63-37)49-62-27(16-81-49)40(69)53-19(3)39(52)68/h5-9,12-16,20,25,31,33,36,54,65-67H,3,10-11,17H2,1-2,4H3,(H2,52,68)(H,53,69)(H,55,73)(H,56,70)(H,57,71)(H,64,72)/b23-5+ | 10 | ||||
| 65 | 68 | 63 | 866.396289928 | CCC1NC(=O)C(NC(=O)c2ncccc2O)C(C)OC(=O)C(c2ccccc2)NC(=O)C2CC(=O)CCN2C(=O)C(Cc2ccc(N(C)C)cc2)N(C)C(=O)C2CCCN2C1=O | InChI=1S/C45H54N8O10/c1-6-31-42(59)52-22-11-14-32(52)43(60)51(5)34(24-27-16-18-29(19-17-27)50(3)4)44(61)53-23-20-30(54)25-33(53)39(56)49-37(28-12-8-7-9-13-28)45(62)63-26(2)36(40(57)47-31)48-41(58)38-35(55)15-10-21-46-38/h7-10,12-13,15-19,21,26,31-34,36-37,55H,6,11,14,20,22-25H2,1-5H3,(H,47,57)(H,48,58)(H,49,56) | 6 | ||||
| 66 | 91 | 82 | 1221.1478398159998 | C=C(NC(=O)c1csc(-c2nc3c(cc2O)-c2nc(cs2)C(=O)NC(C(C)O)C(=O)N/C(=C/C)c2nc(cs2)C(=O)NC2CC(O)C(=O)OCc4cccc5[nH]c(c(C)c45)C(=O)SCC(NC(=O)c4csc2n4)c2nc-3cs2)n1)C(N)=O | InChI=1S/C51H43N13O12S6/c1-5-23-46-60-28(14-79-46)41(70)56-25-10-33(67)50(74)76-11-21-7-6-8-24-34(21)18(2)35(54-24)51(75)82-17-31(57-42(71)29-15-80-47(25)61-29)48-58-26(12-78-48)37-22(45-59-30(13-77-45)43(72)64-36(20(4)65)44(73)55-23)9-32(66)38(63-37)49-62-27(16-81-49)40(69)53-19(3)39(52)68/h5-9,12-16,20,25,31,33,36,54,65-67H,3,10-11,17H2,1-2,4H3,(H2,52,68)(H,53,69)(H,55,73)(H,56,70)(H,57,71)(H,64,72)/b23-5+ | 10 | ||||
| 67 | 49 | 47 | 655.3944990360001 | CC(C)CC1OC(=O)C2CCCN2C(=O)CCNC(=O)C(Cc2ccccc2)NC(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C1=O | InChI=1S/C35H53N5O7/c1-21(2)19-27-33(44)39(8)30(23(5)6)34(45)38(7)29(22(3)4)32(43)37-25(20-24-13-10-9-11-14-24)31(42)36-17-16-28(41)40-18-12-15-26(40)35(46)47-27/h9-11,13-14,21-23,25-27,29-30H,12,15-20H2,1-8H3,(H,36,42)(H,37,43) | 3 | ||||
| 68 | 44 | 43 | 611.353028148 | CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(O)CO)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O | InChI=1S/C29H49N5O9/c1-8-17(4)23-28(41)33(7)24(16(2)3)29(42)32(6)18(5)25(38)30-12-11-22(37)43-21(14-19(36)15-35)27(40)34-13-9-10-20(34)26(39)31-23/h16-21,23-24,35-36H,8-15H2,1-7H3,(H,30,38)(H,31,39) | 2 | ||||
| 69 | 44 | 43 | 629.3191411759999 | CCC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(O)CCl)OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O | InChI=1S/C29H48ClN5O8/c1-8-17(4)23-28(41)34(7)24(16(2)3)29(42)33(6)18(5)25(38)31-12-11-22(37)43-21(14-19(36)15-30)27(40)35-13-9-10-20(35)26(39)32-23/h16-21,23-24,36H,8-15H2,1-7H3,(H,31,38)(H,32,39)/t17?,18-,19?,20-,21+,23-,24-/m0/s1 | 2 | ||||
| 70 | 49 | 45 | 628.2155912119999 | C/C=C1\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCCc3ccc(O)c(c3)Oc3ccc(cc3)CCOC(=O)C[C@H]21 | InChI=1S/C32H36O13/c1-2-20-21-14-26(35)40-11-9-17-3-6-19(7-4-17)43-24-13-18(5-8-23(24)34)10-12-41-30(39)22(21)16-42-31(20)45-32-29(38)28(37)27(36)25(15-33)44-32/h2-8,13,16,21,25,27-29,31-34,36-38H,9-12,14-15H2,1H3/b20-2-/t21-,25+,27+,28-,29+,31-,32-/m0/s1 | 6 | ||||
| 71 | 45 | 44 | 623.3530281479999 | CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(C)C(=O)O)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O | InChI=1S/C30H49N5O9/c1-9-17(4)23-28(40)34(8)24(16(2)3)29(41)33(7)19(6)25(37)31-13-12-22(36)44-21(15-18(5)30(42)43)27(39)35-14-10-11-20(35)26(38)32-23/h16-21,23-24H,9-15H2,1-8H3,(H,31,37)(H,32,38)(H,42,43) | 2 | ||||
| 72 | 65 | 63 | 886.5164050600001 | CCC(C)C(NC=O)C(=O)NC1C(=O)NC(Cc2ccc(OC)cc2)C(=O)NC(CC(C)C)C(=O)N2NCC(O)CC2C(=O)NC(C(C)CC)C(=O)N(C)C(C(C)C)C(=O)OC1C | InChI=1S/C44H70N8O11/c1-12-25(7)34(45-22-53)40(57)50-36-27(9)63-44(61)37(24(5)6)51(10)43(60)35(26(8)13-2)49-39(56)33-20-29(54)21-46-52(33)42(59)32(18-23(3)4)48-38(55)31(47-41(36)58)19-28-14-16-30(62-11)17-15-28/h14-17,22-27,29,31-37,46,54H,12-13,18-21H2,1-11H3,(H,45,53)(H,47,58)(H,48,55)(H,49,56)(H,50,57) | 3 | ||||
| 73 | 42 | 41 | 577.347548844 | C=CCC1OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(C(C)CC)NC(=O)C2CCCN2C1=O | InChI=1S/C29H47N5O7/c1-9-12-21-27(38)34-16-11-13-20(34)26(37)31-23(18(5)10-2)28(39)33(8)24(17(3)4)29(40)32(7)19(6)25(36)30-15-14-22(35)41-21/h9,17-21,23-24H,1,10-16H2,2-8H3,(H,30,36)(H,31,37) | 2 | ||||
| 74 | 42 | 41 | 579.363198908 | CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(C)C)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)NC1=O | InChI=1S/C29H49N5O7/c1-9-18(6)24-27(38)31-23(17(4)5)29(40)33(8)19(7)25(36)30-13-12-22(35)41-21(15-16(2)3)28(39)34-14-10-11-20(34)26(37)32-24/h16-21,23-24H,9-15H2,1-8H3,(H,30,36)(H,31,38)(H,32,37) | 2 | ||||
| 75 | 43 | 42 | 593.378848972 | CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(C)C)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O | InChI=1S/C30H51N5O7/c1-10-19(6)24-29(40)34(9)25(18(4)5)30(41)33(8)20(7)26(37)31-14-13-23(36)42-22(16-17(2)3)28(39)35-15-11-12-21(35)27(38)32-24/h17-22,24-25H,10-16H2,1-9H3,(H,31,37)(H,32,38) | 2 | ||||
| 76 | 68 | 63 | 866.3962899279999 | CCC1NC(=O)C(NC(=O)c2ncccc2O)C(C)OC(=O)C(c2ccccc2)NC(=O)C2CC(=O)CCN2C(=O)C(Cc2ccc(N(C)C)cc2)N(C)C(=O)C2CCCN2C1=O | InChI=1S/C45H54N8O10/c1-6-31-42(59)52-22-11-14-32(52)43(60)51(5)34(24-27-16-18-29(19-17-27)50(3)4)44(61)53-23-20-30(54)25-33(53)39(56)49-37(28-12-8-7-9-13-28)45(62)63-26(2)36(40(57)47-31)48-41(58)38-35(55)15-10-21-46-38/h7-10,12-13,15-19,21,26,31-34,36-37,55H,6,11,14,20,22-25H2,1-5H3,(H,47,57)(H,48,58)(H,49,56) | 6 | ||||
| 77 | 44 | 43 | 609.337378084 | CC(CC1OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(C(C)C)NC(=O)C2CCCN2C1=O)C(=O)O | InChI=1S/C29H47N5O9/c1-15(2)22-27(39)33(8)23(16(3)4)28(40)32(7)18(6)24(36)30-12-11-21(35)43-20(14-17(5)29(41)42)26(38)34-13-9-10-19(34)25(37)31-22/h15-20,22-23H,9-14H2,1-8H3,(H,30,36)(H,31,37)(H,41,42) | 2 | ||||
| 78 | 56 | 55 | 785.3694660599998 | CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(O)COC(=O)CC(O)(CC(=O)O)C(=O)O)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O | InChI=1S/C35H55N5O15/c1-8-19(4)27-32(49)39(7)28(18(2)3)33(50)38(6)20(5)29(46)36-12-11-25(44)55-23(31(48)40-13-9-10-22(40)30(47)37-27)14-21(41)17-54-26(45)16-35(53,34(51)52)15-24(42)43/h18-23,27-28,41,53H,8-17H2,1-7H3,(H,36,46)(H,37,47)(H,42,43)(H,51,52) | 2 |