60 KiB
60 KiB
| 1 | num_bonds | num_atoms | _original_file | _batch_id | mol_weight | smiles | _source_file | inchi | num_rings | _ring_size |
|---|---|---|---|---|---|---|---|---|---|---|
| 2 | 45 | 42 | 611.2044091699998 | C[C@@H]1N[P@@](=O)(Oc2ccccc2)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@](C)(F)[C@@H]2OC(=O)CCCCCCCOC1=O | InChI=1S/C27H35FN3O10P/c1-18-24(34)37-16-10-5-3-4-9-13-22(33)40-23-20(17-38-42(36,30-18)41-19-11-7-6-8-12-19)39-25(27(23,2)28)31-15-14-21(32)29-26(31)35/h6-8,11-12,14-15,18,20,23,25H,3-5,9-10,13,16-17H2,1-2H3,(H,30,36)(H,29,32,35)/t18-,20+,23+,25+,27+,42-/m0/s1 | 4 | ||||
| 3 | 20 | 20 | 284.198759376 | O=C1CCCCCCCCC(=O)OCCCCCCO1 | InChI=1S/C16H28O4/c17-15-11-7-3-1-2-4-8-12-16(18)20-14-10-6-5-9-13-19-15/h1-14H2 | 1 | ||||
| 4 | 29 | 30 | 466.1637421039999 | C[N+]1(C)CC[N+](C)(C)CC(=O)OCCOc2ccccc2OCCOC(=O)C1.[Cl-].[Cl-] | InChI=1S/C20H32N2O6.2ClH/c1-21(2)9-10-22(3,4)16-20(24)28-14-12-26-18-8-6-5-7-17(18)25-11-13-27-19(23)15-21;;/h5-8H,9-16H2,1-4H3;2*1H/q+2;;/p-2 | 2 | ||||
| 5 | 20 | 20 | 284.198759376 | O=C1CCCCCCCCC(=O)OCCCCCCO1 | InChI=1S/C16H28O4/c17-15-11-7-3-1-2-4-8-12-16(18)20-14-10-6-5-9-13-19-15/h1-14H2 | 1 | ||||
| 6 | 60 | 54 | 766.3359981800002 | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1 | InChI=1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,24-,29+,30-,31-,38-/m1/s1 | 7 | ||||
| 7 | 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 | ||||
| 8 | 20 | 20 | 284.198759376 | O=C1CCCCCCCCC(=O)OCCCCCCO1 | InChI=1S/C16H28O4/c17-15-11-7-3-1-2-4-8-12-16(18)20-14-10-6-5-9-13-19-15/h1-14H2 | 1 | ||||
| 9 | 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 | ||||
| 10 | 20 | 20 | 284.198759376 | O=C1CCCCCCCCC(=O)OCCCCCCO1 | InChI=1S/C16H28O4/c17-15-11-7-3-1-2-4-8-12-16(18)20-14-10-6-5-9-13-19-15/h1-14H2 | 1 | ||||
| 11 | 45 | 42 | 611.2044091699998 | C[C@@H]1N[P@@](=O)(Oc2ccccc2)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@](C)(F)[C@@H]2OC(=O)CCCCCCCOC1=O | InChI=1S/C27H35FN3O10P/c1-18-24(34)37-16-10-5-3-4-9-13-22(33)40-23-20(17-38-42(36,30-18)41-19-11-7-6-8-12-19)39-25(27(23,2)28)31-15-14-21(32)29-26(31)35/h6-8,11-12,14-15,18,20,23,25H,3-5,9-10,13,16-17H2,1-2H3,(H,30,36)(H,29,32,35)/t18-,20+,23+,25+,27+,42-/m0/s1 | 4 | ||||
| 12 | 66 | 60 | 838.298310932 | [H][C@@]12CCC[C@@]1([H])OC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C3(C)CC3)C[C@H]1C(F)F)Oc1nc3ccccc3nc1C(F)(F)C=CCO2 | InChI=1S/C38H46F4N6O9S/c1-35(2,3)28-32(50)48-19-20(17-24(48)30(49)46-37(18-21(37)29(39)40)33(51)47-58(53,54)36(4)14-15-36)56-31-27(43-22-9-5-6-10-23(22)44-31)38(41,42)13-8-16-55-25-11-7-12-26(25)57-34(52)45-28/h5-6,8-10,13,20-21,24-26,28-29H,7,11-12,14-19H2,1-4H3,(H,45,52)(H,46,49)(H,47,51)/t20-,21+,24+,25-,26-,28-,37-/m1/s1 | 7 | ||||
| 13 | 60 | 55 | 804.291879828 | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)[N-]S(=O)(=O)C1CC1.[K+] | InChI=1S/C38H50N6O9S.K/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27;/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H3,41,42,43,45,47,48);/q;+1/p-1/t21-,22-,24-,29+,30-,31-,38-;/m1./s1 | 7 | ||||
| 14 | 60 | 55 | 804.2918798280002 | C=CC1CC1(NC(=O)C1CC2CN1C(=O)C(C(C)(C)C)NC(=O)OC1CC1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)[N-]S(=O)(=O)C1CC1.[K+] | InChI=1S/C38H50N6O9S.K/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27;/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H3,41,42,43,45,47,48);/q;+1/p-1 | 7 | ||||
| 15 | 44 | 40 | 554.274049556 | COc1ccc2nc3c(nc2c1)O[C@@H]1C[C@@H](C(=O)O)N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCC3 | InChI=1S/C29H38N4O7/c1-29(2,3)24-26(34)33-15-18(14-22(33)27(35)36)39-25-20(30-19-11-10-17(38-4)13-21(19)31-25)9-7-5-6-8-16-12-23(16)40-28(37)32-24/h10-11,13,16,18,22-24H,5-9,12,14-15H2,1-4H3,(H,32,37)(H,35,36)/t16-,18-,22+,23-,24-/m1/s1 | 5 | ||||
| 16 | 60 | 57 | 783.409480404 | CC(C)C1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)C(C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)C(C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C1=O | InChI=1S/C45H57N3O9/c1-28(2)37-40(49)46(7)35(26-32-21-15-11-16-22-32)44(53)56-39(30(5)6)42(51)48(9)36(27-33-23-17-12-18-24-33)45(54)57-38(29(3)4)41(50)47(8)34(43(52)55-37)25-31-19-13-10-14-20-31/h10-24,28-30,34-39H,25-27H2,1-9H3/t34-,35-,36-,37?,38?,39?/m0/s1 | 4 | ||||
| 17 | 41 | 37 | 514.256668176 | CC1=CC(=O)OCC23CCC(C)=CC2OC2CC(OC(=O)C=CC=CC(C(C)O)OCC1)C3(C)C21CO1 | InChI=1S/C29H38O8/c1-18-9-11-28-16-34-26(32)14-19(2)10-12-33-21(20(3)30)7-5-6-8-25(31)37-22-15-24(36-23(28)13-18)29(17-35-29)27(22,28)4/h5-8,13-14,20-24,30H,9-12,15-17H2,1-4H3 | 5 | ||||
| 18 | 55 | 53 | 706.4655983119999 | [H]C1(OC2C=CC(C)CC(C)C([H])(C(C)CC(C)C(O)C(C)C(=O)CC)OC(=O)CC3(O)CC=C(C)C([H])(O3)C(C)=CCCC2)CC(O)C(O)C(C)O1 | InChI=1S/C40H66O10/c1-10-32(41)29(8)36(44)26(5)20-28(7)38-27(6)19-23(2)15-16-31(48-35-21-33(42)37(45)30(9)47-35)14-12-11-13-24(3)39-25(4)17-18-40(46,50-39)22-34(43)49-38/h13,15-17,23,26-31,33,35-39,42,44-46H,10-12,14,18-22H2,1-9H3 | 3 | ||||
| 19 | 62 | 59 | 797.425130468 | [H]C1(C(C)CC)OC(=O)C(Cc2ccccc2)N(C)C(=O)C(C(C)C)OC(=O)C(Cc2ccccc2)N(C)C(=O)C(C(C)C)OC(=O)C(Cc2ccccc2)N(C)C1=O | InChI=1S/C46H59N3O9/c1-10-31(6)40-43(52)49(9)36(27-33-22-16-12-17-23-33)45(54)57-38(29(2)3)41(50)47(7)35(26-32-20-14-11-15-21-32)44(53)56-39(30(4)5)42(51)48(8)37(46(55)58-40)28-34-24-18-13-19-25-34/h11-25,29-31,35-40H,10,26-28H2,1-9H3 | 4 | ||||
| 20 | 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 | ||||
| 21 | 20 | 20 | 288.157288488 | O=C1OCCCCCCOC(=O)OCCCCCCO1 | InChI=1S/C14H24O6/c15-13-17-9-5-1-2-6-10-18-14(16)20-12-8-4-3-7-11-19-13/h1-12H2 | 1 | ||||
| 22 | 40 | 36 | 502.2202826679999 | CC1=CC2OC3CC4OC(=O)C=CC=CC(=O)OCCC(C)C(O)C(=O)OCC2(CC1)C4(C)C31CO1 | InChI=1S/C27H34O9/c1-16-8-10-26-14-33-24(31)23(30)17(2)9-11-32-21(28)6-4-5-7-22(29)36-18-13-20(35-19(26)12-16)27(15-34-27)25(18,26)3/h4-7,12,17-20,23,30H,8-11,13-15H2,1-3H3 | 5 | ||||
| 23 | 46 | 46 | 653.4251304679999 | CCC(C)C1C(=O)OC(C(C)C)C(=O)N(C)C(C(C)C)C(=O)OC(C(C)C)C(=O)N(C)C(C(C)C)C(=O)OC(C(C)C)C(=O)N1C | InChI=1S/C34H59N3O9/c1-16-22(12)25-34(43)46-27(20(8)9)30(39)36(14)23(17(2)3)32(41)44-26(19(6)7)29(38)35(13)24(18(4)5)33(42)45-28(21(10)11)31(40)37(25)15/h17-28H,16H2,1-15H3 | 1 | ||||
| 24 | 49 | 49 | 667.440780532 | [H]C1(C(C)CC)C(=O)OC(C(C)C)C(=O)N(C)C([H])(C(C)CC)C(=O)OC(C(C)C)C(=O)N(C)C(C(C)C)C(=O)OC(C(C)C)C(=O)N1C | InChI=1S/C35H61N3O9/c1-16-22(11)25-34(43)46-27(19(5)6)30(39)36(13)24(18(3)4)33(42)45-28(20(7)8)31(40)37(14)26(23(12)17-2)35(44)47-29(21(9)10)32(41)38(25)15/h18-29H,16-17H2,1-15H3 | 1 | ||||
| 25 | 45 | 45 | 639.409480404 | CC(C)C1OC(=O)C(C(C)C)N(C)C(=O)C(C(C)C)OC(=O)C(C(C)C)N(C)C(=O)C(C(C)C)OC(=O)C(C(C)C)N(C)C1=O | InChI=1S/C33H57N3O9/c1-16(2)22-31(40)43-26(20(9)10)29(38)35(14)24(18(5)6)33(42)45-27(21(11)12)30(39)36(15)23(17(3)4)32(41)44-25(19(7)8)28(37)34(22)13/h16-27H,1-15H3 | 1 | ||||
| 26 | 39 | 35 | 484.2097179839999 | CC1=CC(=O)OCC23CCC(C)=CC2OC2CC(OC(=O)C=CC=CC(=O)OCC1)C3(C)C21CO1 | InChI=1S/C27H32O8/c1-17-8-10-26-15-32-24(30)13-18(2)9-11-31-22(28)6-4-5-7-23(29)35-19-14-21(34-20(26)12-17)27(16-33-27)25(19,26)3/h4-7,12-13,19-21H,8-11,14-16H2,1-3H3 | 5 | ||||
| 27 | 79 | 72 | 984.547311264 | CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cccc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCN(C(=O)C#CCN3CCOCC3)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2 | InChI=1S/C56H72N8O8/c1-9-63-47-20-19-40-32-43(47)44(51(63)42-16-11-22-57-49(42)37(4)70-8)33-56(5,6)35-72-55(69)45-17-12-24-64(59-45)54(68)46(31-38-14-10-15-39(40)30-38)58-52(66)50(36(2)3)60(7)53(67)41-21-25-62(34-41)48(65)18-13-23-61-26-28-71-29-27-61/h10-11,14-16,19-20,22,30,32,36-37,41,45-46,50,59H,9,12,17,21,23-29,31,33-35H2,1-8H3,(H,58,66)/t37-,41-,45-,46-,50-/m0/s1 | 8 | ||||
| 28 | 49 | 45 | 588.239555868 | [H][C@@]12C[C@@H](C(=O)O)N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]1([H])CCC[C@@]1([H])OCC=CC(F)(F)c1nc3ccccc3nc1O2 | InChI=1S/C29H34F2N4O7/c1-28(2,3)23-25(36)35-15-16(14-19(35)26(37)38)41-24-22(32-17-8-4-5-9-18(17)33-24)29(30,31)12-7-13-40-20-10-6-11-21(20)42-27(39)34-23/h4-5,7-9,12,16,19-21,23H,6,10-11,13-15H2,1-3H3,(H,34,39)(H,37,38)/t16-,19+,20-,21-,23-/m1/s1 | 5 | ||||
| 29 | 24 | 23 | 324.12090298 | O=C1OCCOCCOCCOCCOC(=O)c2cccc1c2 | InChI=1S/C16H20O7/c17-15-13-2-1-3-14(12-13)16(18)23-11-9-21-7-5-19-4-6-20-8-10-22-15/h1-3,12H,4-11H2 | 2 | ||||
| 30 | 56 | 54 | 765.466326584 | CCC(=O)[C@@H](C)C(O)[C@H](C)C[C@@H](C)[C@H]1OC(=O)C[C@@]2(O)CC=C(C)[C@H](O2)C(C)=CCCC[C@@H](O[C@H]2C[C@@H](OC(N)=O)[C@H](O)[C@@H](C)O2)C=C[C@H](C)C(O)[C@H]1C | InChI=1S/C41H67NO12/c1-10-31(43)27(7)36(46)25(5)19-26(6)39-28(8)35(45)22(2)15-16-30(51-34-20-32(52-40(42)48)37(47)29(9)50-34)14-12-11-13-23(3)38-24(4)17-18-41(49,54-38)21-33(44)53-39/h13,15-17,22,25-30,32,34-39,45-47,49H,10-12,14,18-21H2,1-9H3,(H2,42,48)/t22-,25+,26+,27+,28+,29+,30+,32+,34-,35?,36?,37+,38+,39+,41+/m0/s1 | 3 | ||||
| 31 | 61 | 58 | 797.4251304679999 | CC[C@H](C)[C@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C1=O | InChI=1S/C46H59N3O9/c1-10-31(6)40-43(52)49(9)36(27-33-22-16-12-17-23-33)45(54)57-38(29(2)3)41(50)47(7)35(26-32-20-14-11-15-21-32)44(53)56-39(30(4)5)42(51)48(8)37(46(55)58-40)28-34-24-18-13-19-25-34/h11-25,29-31,35-40H,10,26-28H2,1-9H3/t31-,35-,36-,37-,38+,39+,40+/m0/s1 | 4 | ||||
| 32 | 40 | 36 | 502.22028266799987 | CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)C=CC=CC(=O)OCC[C@@H](C)[C@H](O)C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1 | InChI=1S/C27H34O9/c1-16-8-10-26-14-33-24(31)23(30)17(2)9-11-32-21(28)6-4-5-7-22(29)36-18-13-20(35-19(26)12-16)27(15-34-27)25(18,26)3/h4-7,12,17-20,23,30H,8-11,13-15H2,1-3H3/t17-,18-,19-,20-,23+,25-,26-,27+/m1/s1 | 5 | ||||
| 33 | 46 | 46 | 652.44111488 | CC[C@H](C)[C@H]1NC(=O)[C@H](C(C)C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)OC(=O)[C@@H](CC(C)C)NC1=O | InChI=1S/C34H60N4O8/c1-14-22(12)26-29(39)35-23(15-17(2)3)33(43)45-27(20(8)9)30(40)36-25(19(6)7)32(42)38(13)24(16-18(4)5)34(44)46-28(21(10)11)31(41)37-26/h17-28H,14-16H2,1-13H3,(H,35,39)(H,36,40)(H,37,41)/t22-,23+,24-,25-,26+,27-,28-/m0/s1 | 1 | ||||
| 34 | 65 | 60 | 807.431947164 | [H][C@@]12CCCN(N1)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]1CCN(C(=O)C=C)C1)Cc1cc(O)cc(c1)-c1ccc3c(C(C)(C)C#N)cn(c3c1)CC(C)(C)COC2=O | InChI=1S/C45H57N7O7/c1-9-38(54)50-16-14-30(22-50)41(56)49(8)39(27(2)3)40(55)47-36-19-28-17-31(20-32(53)18-28)29-12-13-33-34(45(6,7)24-46)23-51(37(33)21-29)25-44(4,5)26-59-43(58)35-11-10-15-52(48-35)42(36)57/h9,12-13,17-18,20-21,23,27,30,35-36,39,48,53H,1,10-11,14-16,19,22,25-26H2,2-8H3,(H,47,55)/t30-,35-,36-,39-/m0/s1 | 6 | ||||
| 35 | 48 | 44 | 566.274049556 | [H][C@@]12C[C@@H](C(=O)OC)N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]1([H])C[C@@]1([H])CCCC=Cc1nc3ccc(OC)cc3nc1O2 | InChI=1S/C30H38N4O7/c1-30(2,3)25-27(35)34-16-19(15-23(34)28(36)39-5)40-26-21(31-20-12-11-18(38-4)14-22(20)32-26)10-8-6-7-9-17-13-24(17)41-29(37)33-25/h8,10-12,14,17,19,23-25H,6-7,9,13,15-16H2,1-5H3,(H,33,37)/t17-,19-,23+,24-,25-/m1/s1 | 5 | ||||
| 36 | 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 | ||||
| 37 | 39 | 35 | 488.2046326039999 | CC1=CC2OC3C[C@H]4OC(=O)C=CC=CC(=O)OCC[C@@H](C)[C@H](O)C(=O)OC[C@@]2(CC1)C4[C@@]31CO1 | InChI=1S/C26H32O9/c1-15-7-9-25-13-32-24(30)22(29)16(2)8-10-31-20(27)5-3-4-6-21(28)34-17-12-19(35-18(25)11-15)26(14-33-26)23(17)25/h3-6,11,16-19,22-23,29H,7-10,12-14H2,1-2H3/t16-,17-,18?,19?,22+,23?,25-,26-/m1/s1 | 5 | ||||
| 38 | 42 | 38 | 532.2672328599999 | CC1=C[C@H]2OC3C[C@H]4OC(=O)C=CC=CC(C(C)O)OCC[C@@H](C)[C@H](O)C(=O)OC[C@@]2(CC1)C4(C)[C@@]31CO1 | InChI=1S/C29H40O9/c1-17-9-11-28-15-35-26(33)25(32)18(2)10-12-34-20(19(3)30)7-5-6-8-24(31)38-21-14-23(37-22(28)13-17)29(16-36-29)27(21,28)4/h5-8,13,18-23,25,30,32H,9-12,14-16H2,1-4H3/t18-,19?,20?,21-,22-,23?,25+,27?,28-,29-/m1/s1 | 5 | ||||
| 39 | 39 | 35 | 484.20971798399984 | CC1=CC(=O)OC[C@]23CCC(C)=C[C@H]2O[C@@H]2C[C@@H](OC(=O)C=CC=CC(=O)OCC1)[C@@]3(C)[C@]21CO1 | InChI=1S/C27H32O8/c1-17-8-10-26-15-32-24(30)13-18(2)9-11-31-22(28)6-4-5-7-23(29)35-19-14-21(34-20(26)12-17)27(16-33-27)25(19,26)3/h4-7,12-13,19-21H,8-11,14-16H2,1-3H3/t19-,20-,21-,25-,26-,27+/m1/s1 | 5 | ||||
| 40 | 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 | ||||
| 41 | 67 | 61 | 838.298310932 | [H][C@@]12C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3C(F)F)N(C1)C(=O)C(C(C)(C)C)NC(=O)O[C@]1([H])CCC[C@@]1([H])OCC=CC(F)(F)c1nc3ccccc3nc1O2 | InChI=1S/C38H46F4N6O9S/c1-35(2,3)28-32(50)48-19-20(17-24(48)30(49)46-37(18-21(37)29(39)40)33(51)47-58(53,54)36(4)14-15-36)56-31-27(43-22-9-5-6-10-23(22)44-31)38(41,42)13-8-16-55-25-11-7-12-26(25)57-34(52)45-28/h5-6,8-10,13,20-21,24-26,28-29H,7,11-12,14-19H2,1-4H3,(H,45,52)(H,46,49)(H,47,51)/t20-,21+,24+,25-,26-,28?,37-/m1/s1 | 7 | ||||
| 42 | 61 | 55 | 766.3359981799999 | [H][C@@]12C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3C=C)N(C1)C(=O)C(C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2 | InChI=1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,24-,29+,30-,31?,38-/m1/s1 | 7 | ||||
| 43 | 41 | 37 | 514.256668176 | CC1=CC(=O)OC[C@]23CCC(C)=C[C@H]2O[C@@H]2CC(OC(=O)C=CC=CC([C@@H](C)O)OCC1)[C@@]3(C)[C@]21CO1 | InChI=1S/C29H38O8/c1-18-9-11-28-16-34-26(32)14-19(2)10-12-33-21(20(3)30)7-5-6-8-25(31)37-22-15-24(36-23(28)13-18)29(17-35-29)27(22,28)4/h5-8,13-14,20-24,30H,9-12,15-17H2,1-4H3/t20-,21?,22?,23-,24-,27-,28-,29+/m1/s1 | 5 | ||||
| 44 | 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 | ||||
| 45 | 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 | ||||
| 46 | 55 | 53 | 749.471411964 | CCC(=O)[C@@H](C)[C@@H](O)[C@H](C)C[C@@H](C)[C@H]1OC(=O)C[C@@]2(O)CC=C(C)[C@H](O2)C(C)=CCCC[C@@H](O[C@H]2C[C@@H](OC(N)=O)[C@H](O)[C@@H](C)O2)C=C[C@H](C)C[C@H]1C | InChI=1S/C41H67NO11/c1-10-32(43)29(8)36(45)26(5)20-28(7)38-27(6)19-23(2)15-16-31(50-35-21-33(51-40(42)47)37(46)30(9)49-35)14-12-11-13-24(3)39-25(4)17-18-41(48,53-39)22-34(44)52-38/h13,15-17,23,26-31,33,35-39,45-46,48H,10-12,14,18-22H2,1-9H3,(H2,42,47)/t23-,26+,27+,28+,29+,30+,31+,33+,35-,36-,37+,38-,39+,41+/m0/s1 | 3 | ||||
| 47 | 67 | 61 | 868.3452611239999 | [H]C12CN(C(=O)C(C(C)(C)C)NC(=O)OC3CC3CCCCC(F)(F)c3nc4ccc(OC)cc4nc3O1)C(C(=O)NC1(C(=O)NS(=O)(=O)C3(C)CC3)CC1C(F)F)C2CC | InChI=1S/C40H52F4N6O9S/c1-7-22-27-19-50(28(22)32(51)48-39(18-23(39)31(41)42)35(53)49-60(55,56)38(5)14-15-38)34(52)30(37(2,3)4)47-36(54)59-26-16-20(26)10-8-9-13-40(43,44)29-33(58-27)46-25-17-21(57-6)11-12-24(25)45-29/h11-12,17,20,22-23,26-28,30-31H,7-10,13-16,18-19H2,1-6H3,(H,47,54)(H,48,51)(H,49,53) | 7 | ||||
| 48 | 79 | 72 | 984.547311264 | CCn1c(-c2cccnc2C(C)OC)c2c3cc(ccc31)-c1cccc(c1)CC(NC(=O)C(C(C)C)N(C)C(=O)C1CCN(C(=O)C#CCN3CCOCC3)C1)C(=O)N1CCCC(N1)C(=O)OCC(C)(C)C2 | InChI=1S/C56H72N8O8/c1-9-63-47-20-19-40-32-43(47)44(51(63)42-16-11-22-57-49(42)37(4)70-8)33-56(5,6)35-72-55(69)45-17-12-24-64(59-45)54(68)46(31-38-14-10-15-39(40)30-38)58-52(66)50(36(2)3)60(7)53(67)41-21-25-62(34-41)48(65)18-13-23-61-26-28-71-29-27-61/h10-11,14-16,19-20,22,30,32,36-37,41,45-46,50,59H,9,12,17,21,23-29,31,33-35H2,1-8H3,(H,58,66) | 8 | ||||
| 49 | 65 | 60 | 807.431947164 | [H]C12CCCN(N1)C(=O)C(NC(=O)C(C(C)C)N(C)C(=O)C1CCN(C(=O)C=C)C1)Cc1cc(O)cc(c1)-c1ccc3c(C(C)(C)C#N)cn(c3c1)CC(C)(C)COC2=O | InChI=1S/C45H57N7O7/c1-9-38(54)50-16-14-30(22-50)41(56)49(8)39(27(2)3)40(55)47-36-19-28-17-31(20-32(53)18-28)29-12-13-33-34(45(6,7)24-46)23-51(37(33)21-29)25-44(4,5)26-59-43(58)35-11-10-15-52(48-35)42(36)57/h9,12-13,17-18,20-21,23,27,30,35-36,39,48,53H,1,10-11,14-16,19,22,25-26H2,2-8H3,(H,47,55) | 6 | ||||
| 50 | 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 | ||||
| 51 | 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 | ||||
| 52 | 36 | 35 | 489.30903809599994 | 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 | ||||
| 53 | 52 | 50 | 706.4655983120001 | CCC(=O)C(C)[C@@H](O)[C@H](C)C[C@@H](C)[C@H]1OC(=O)C[C@@]2(O)CC=C(C)[C@H](O2)C(C)=CCCC[C@@H](O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)C=C[C@H](C)C[C@H]1C | InChI=1S/C40H66O10/c1-10-32(41)29(8)36(44)26(5)20-28(7)38-27(6)19-23(2)15-16-31(48-35-21-33(42)37(45)30(9)47-35)14-12-11-13-24(3)39-25(4)17-18-40(46,50-39)22-34(43)49-38/h13,15-17,23,26-31,33,35-39,42,44-46H,10-12,14,18-22H2,1-9H3/t23-,26+,27+,28+,29?,30+,31+,33+,35-,36-,37+,38-,39+,40+/m0/s1 | 3 | ||||
| 54 | 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 | ||||
| 55 | 61 | 53 | 732.2781914680002 | COC(=O)C(C)=C1C(=O)[C@H](O)[C@]2(C)C3=C(C[C@@H]4[C@]5(OC(=O)C6=C5C[C@H]5[C@](O)(COC(=O)C(C)=CCOC(=O)CCC(=O)OC6)[C@H]6C[C@H]6[C@]45C)[C@@H]13)[C@H]1C[C@H]12 | InChI=1S/C40H44O13/c1-16-8-9-50-27(41)6-7-28(42)51-14-20-22-13-25-37(3,23-12-24(23)39(25,48)15-52-34(16)45)26-11-19-18-10-21(18)38(4)30(19)31(40(22,26)53-36(20)47)29(32(43)33(38)44)17(2)35(46)49-5/h8,18,21,23-26,31,33,44,48H,6-7,9-15H2,1-5H3/t18-,21-,23-,24+,25-,26+,31+,33+,37+,38+,39+,40+/m1/s1 | 9 | ||||
| 56 | 45 | 45 | 639.4094804040001 | CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C | InChI=1S/C33H57N3O9/c1-16(2)22-31(40)43-26(20(9)10)29(38)35(14)24(18(5)6)33(42)45-27(21(11)12)30(39)36(15)23(17(3)4)32(41)44-25(19(7)8)28(37)34(22)13/h16-27H,1-15H3/t22-,23-,24-,25+,26+,27+/m0/s1 | 1 | ||||
| 57 | 60 | 57 | 783.4094804040001 | CC(C)[C@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C1=O | InChI=1S/C45H57N3O9/c1-28(2)37-40(49)46(7)35(26-32-21-15-11-16-22-32)44(53)56-39(30(5)6)42(51)48(9)36(27-33-23-17-12-18-24-33)45(54)57-38(29(3)4)41(50)47(8)34(43(52)55-37)25-31-19-13-10-14-20-31/h10-24,28-30,34-39H,25-27H2,1-9H3/t34-,35-,36-,37+,38+,39+/m0/s1 | 4 | ||||
| 58 | 63 | 57 | 766.3359981799999 | [H][C@@]12C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3C=C)N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]1([H])C[C@@]1([H])CCCCCc1nc3ccc(OC)cc3nc1O2 | InChI=1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,24-,29+,30-,31-,38-/m1/s1 | 7 | ||||
| 59 | 64 | 58 | 838.298310932 | CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OCC=CC(F)(F)c2nc3ccccc3nc2O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3C(F)F)N(C2)C1=O | InChI=1S/C38H46F4N6O9S/c1-35(2,3)28-32(50)48-19-20(17-24(48)30(49)46-37(18-21(37)29(39)40)33(51)47-58(53,54)36(4)14-15-36)56-31-27(43-22-9-5-6-10-23(22)44-31)38(41,42)13-8-16-55-25-11-7-12-26(25)57-34(52)45-28/h5-6,8-10,13,20-21,24-26,28-29H,7,11-12,14-19H2,1-4H3,(H,45,52)(H,46,49)(H,47,51)/t20-,21+,24+,25-,26-,28-,37-/m1/s1 | 7 | ||||
| 60 | 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 | ||||
| 61 | 62 | 53 | 734.2574560240002 | CC1=CC(=O)OC[C@]2(O)[C@H]3C[C@H]3[C@]3(C)[C@@H]4C[C@@]5(O)C6=C(C7=C(C)C(=O)O[C@]7(O)[C@H](O)[C@@]6(C)[C@@H]6C[C@@H]65)[C@@]45OC(=O)C(=C5C[C@@H]23)COC(=O)CCC(=O)OC1 | InChI=1S/C39H42O14/c1-15-7-27(42)51-14-37(47)22-8-19(22)34(3)23(37)10-18-17(13-50-26(41)6-5-25(40)49-12-15)32(44)52-38(18)24(34)11-36(46)21-9-20(21)35(4)30(36)29(38)28-16(2)31(43)53-39(28,48)33(35)45/h7,19-24,33,45-48H,5-6,8-14H2,1-4H3/t19-,20-,21+,22+,23-,24+,33-,34+,35+,36+,37+,38+,39+/m1/s1 | 10 | ||||
| 62 | 62 | 53 | 734.2574560240002 | CC1=CCOC(=O)CCC(=O)OCC2=C3C[C@H]4[C@](O)(COC1=O)[C@H]1C[C@H]1[C@]4(C)[C@@H]1C[C@@]4(O)C5=C(C6=C(C)C(=O)O[C@]6(O)[C@H](O)[C@@]5(C)[C@@H]5C[C@@H]54)[C@]31OC2=O | InChI=1S/C39H42O14/c1-15-7-8-49-25(40)5-6-26(41)50-13-17-18-11-23-34(3,19-9-22(19)37(23,47)14-51-30(15)42)24-12-36(46)21-10-20(21)35(4)29(36)28(38(18,24)52-32(17)44)27-16(2)31(43)53-39(27,48)33(35)45/h7,19-24,33,45-48H,5-6,8-14H2,1-4H3/t19-,20-,21+,22+,23-,24+,33-,34+,35+,36+,37+,38+,39+/m1/s1 | 10 | ||||
| 63 | 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 | ||||
| 64 | 64 | 58 | 766.3359981800003 | [H]C12CC(C(=O)NC3(C(=O)NS(=O)(=O)C4CC4)CC3C=C)N(C1)C(=O)C([H])(C(C)(C)C)NC(=O)OC1([H])CC1([H])CCCCCc1nc3ccc(OC)cc3nc1O2 | InChI=1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47) | 7 | ||||
| 65 | 35 | 34 | 477.174729444 | CC(C)C1OC(=O)C(Cc2ccccc2)NC(=O)COC(=O)CNC(=O)COC(=O)CNC1=O | InChI=1S/C22H27N3O9/c1-13(2)20-21(30)24-10-19(29)32-11-16(26)23-9-18(28)33-12-17(27)25-15(22(31)34-20)8-14-6-4-3-5-7-14/h3-7,13,15,20H,8-12H2,1-2H3,(H,23,26)(H,24,30)(H,25,27) | 2 | ||||
| 66 | 64 | 58 | 838.2983109320002 | CC(C)(C)C1NC(=O)OC2CCCC2OCC=CC(F)(F)c2nc3ccccc3nc2OC2CC(C(=O)NC3(C(=O)NS(=O)(=O)C4(C)CC4)CC3C(F)F)N(C2)C1=O | InChI=1S/C38H46F4N6O9S/c1-35(2,3)28-32(50)48-19-20(17-24(48)30(49)46-37(18-21(37)29(39)40)33(51)47-58(53,54)36(4)14-15-36)56-31-27(43-22-9-5-6-10-23(22)44-31)38(41,42)13-8-16-55-25-11-7-12-26(25)57-34(52)45-28/h5-6,8-10,13,20-21,24-26,28-29H,7,11-12,14-19H2,1-4H3,(H,45,52)(H,46,49)(H,47,51) | 7 | ||||
| 67 | 66 | 60 | 868.345261124 | CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3C[C@H]3CCCCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C(F)F | InChI=1S/C40H52F4N6O9S/c1-7-22-27-19-50(28(22)32(51)48-39(18-23(39)31(41)42)35(53)49-60(55,56)38(5)14-15-38)34(52)30(37(2,3)4)47-36(54)59-26-16-20(26)10-8-9-13-40(43,44)29-33(58-27)46-25-17-21(57-6)11-12-24(25)45-29/h11-12,17,20,22-23,26-28,30-31H,7-10,13-16,18-19H2,1-6H3,(H,47,54)(H,48,51)(H,49,53)/t20-,22-,23+,26-,27+,28+,30-,39-/m1/s1 | 7 | ||||
| 68 | 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 | ||||
| 69 | 47 | 47 | 653.4251304680002 | [H][C@@]1([C@H](C)CC)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C | InChI=1S/C34H59N3O9/c1-16-22(12)25-34(43)46-27(20(8)9)30(39)36(14)23(17(2)3)32(41)44-26(19(6)7)29(38)35(13)24(18(4)5)33(42)45-28(21(10)11)31(40)37(25)15/h17-28H,16H2,1-15H3/t22-,23+,24+,25-,26-,27-,28-/m1/s1 | 1 | ||||
| 70 | 52 | 50 | 706.4655983120001 | CCC(=O)C(C)[C@@H](O)[C@H](C)C[C@@H](C)[C@H]1OC(=O)C[C@@]2(O)CC=C(C)[C@H](O2)C(C)=CCCC[C@@H](O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)C=C[C@H](C)C[C@H]1C | InChI=1S/C40H66O10/c1-10-32(41)29(8)36(44)26(5)20-28(7)38-27(6)19-23(2)15-16-31(48-35-21-33(42)37(45)30(9)47-35)14-12-11-13-24(3)39-25(4)17-18-40(46,50-39)22-34(43)49-38/h13,15-17,23,26-31,33,35-39,42,44-46H,10-12,14,18-22H2,1-9H3/t23-,26+,27+,28+,29?,30+,31+,33+,35-,36-,37+,38-,39+,40+/m0/s1 | 3 | ||||
| 71 | 47 | 47 | 667.4407805320001 | CC[C@H](C)C1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C | InChI=1S/C35H61N3O9/c1-16-22(11)25-34(43)46-27(19(5)6)30(39)36(13)24(18(3)4)33(42)45-28(20(7)8)31(40)37(14)26(23(12)17-2)35(44)47-29(21(9)10)32(41)38(25)15/h18-29H,16-17H2,1-15H3/t22-,23-,24-,25-,26?,27+,28+,29+/m0/s1 | 1 | ||||
| 72 | 48 | 48 | 681.456430596 | CC[C@H](C)C1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)O[C@H](C(C)C)C(=O)N(C)C([C@@H](C)CC)C(=O)O[C@H](C(C)C)C(=O)N1C | InChI=1S/C36H63N3O9/c1-16-22(10)25-34(43)46-29(20(6)7)32(41)38(14)27(24(12)18-3)36(45)48-30(21(8)9)33(42)39(15)26(23(11)17-2)35(44)47-28(19(4)5)31(40)37(25)13/h19-30H,16-18H2,1-15H3/t22-,23-,24-,25-,26?,27?,28+,29+,30+/m0/s1 | 1 | ||||
| 73 | 47 | 47 | 666.456764944 | CC[C@H](C)[C@H]1NC(=O)[C@H](C(C)C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)OC(=O)[C@@H](CC(C)C)NC1=O | InChI=1S/C35H62N4O8/c1-14-23(12)28-31(41)36-24(15-18(2)3)34(44)46-26(17-20(6)7)30(40)37-27(21(8)9)33(43)39(13)25(16-19(4)5)35(45)47-29(22(10)11)32(42)38-28/h18-29H,14-17H2,1-13H3,(H,36,41)(H,37,40)(H,38,42)/t23-,24+,25-,26-,27-,28+,29-/m0/s1 | 1 | ||||
| 74 | 44 | 44 | 624.409814752 | CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)OC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C(C)C)OC1=O | InChI=1S/C32H56N4O8/c1-15(2)13-21-31(41)43-25(19(9)10)29(39)36-24(18(7)8)28(38)34-22(14-16(3)4)32(42)44-26(20(11)12)30(40)35-23(17(5)6)27(37)33-21/h15-26H,13-14H2,1-12H3,(H,33,37)(H,34,38)(H,35,40)(H,36,39)/t21-,22+,23-,24+,25-,26-/m0/s1 | 1 | ||||
| 75 | 45 | 45 | 638.425464816 | CC(C)C[C@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C(C)C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C(C)C)NC(=O)[C@H](C(C)C)OC1=O | InChI=1S/C33H58N4O8/c1-16(2)14-22-32(42)44-26(20(9)10)30(40)36-25(19(7)8)31(41)37(13)23(15-17(3)4)33(43)45-27(21(11)12)29(39)35-24(18(5)6)28(38)34-22/h16-27H,14-15H2,1-13H3,(H,34,38)(H,35,39)(H,36,40)/t22-,23+,24-,25-,26+,27+/m1/s1 | 1 | ||||
| 76 | 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 | ||||
| 77 | 55 | 53 | 749.471411964 | CCC(=O)[C@@H](C)[C@@H](O)[C@H](C)C[C@@H](C)[C@H]1OC(=O)C[C@@]2(O)CC=C(C)[C@H](O2)C(C)=CCCC[C@@H](O[C@H]2C[C@@H](OC(N)=O)[C@H](O)[C@@H](C)O2)C=C[C@H](C)C[C@H]1C | InChI=1S/C41H67NO11/c1-10-32(43)29(8)36(45)26(5)20-28(7)38-27(6)19-23(2)15-16-31(50-35-21-33(51-40(42)47)37(46)30(9)49-35)14-12-11-13-24(3)39-25(4)17-18-41(48,53-39)22-34(44)52-38/h13,15-17,23,26-31,33,35-39,45-46,48H,10-12,14,18-22H2,1-9H3,(H2,42,47)/t23-,26+,27+,28+,29+,30+,31+,33+,35-,36-,37+,38-,39+,41+/m0/s1 | 3 | ||||
| 78 | 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 | ||||
| 79 | 29 | 30 | 466.1637421039999 | C[N+]1(C)CC[N+](C)(C)CC(=O)OCCOc2ccccc2OCCOC(=O)C1.[Cl-].[Cl-] | InChI=1S/C20H32N2O6.2ClH/c1-21(2)9-10-22(3,4)16-20(24)28-14-12-26-18-8-6-5-7-17(18)25-11-13-27-19(23)15-21;;/h5-8H,9-16H2,1-4H3;2*1H/q+2;;/p-2 | 2 | ||||
| 80 | 24 | 23 | 325.116151948 | O=C1OCCOCCOCCOCCOC(=O)c2cccc1n2 | InChI=1S/C15H19NO7/c17-14-12-2-1-3-13(16-12)15(18)23-11-9-21-7-5-19-4-6-20-8-10-22-14/h1-3H,4-11H2 | 2 | ||||
| 81 | 20 | 20 | 284.198759376 | O=C1CCCCCCCCC(=O)OCCCCCCO1 | InChI=1S/C16H28O4/c17-15-11-7-3-1-2-4-8-12-16(18)20-14-10-6-5-9-13-19-15/h1-14H2 | 1 | ||||
| 82 | 20 | 20 | 284.198759376 | O=C1CCCCCCCCC(=O)OCCCCCCO1 | InChI=1S/C16H28O4/c17-15-11-7-3-1-2-4-8-12-16(18)20-14-10-6-5-9-13-19-15/h1-14H2 | 1 | ||||
| 83 | 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 | ||||
| 84 | 33 | 32 | 448.2442122280899 | CC(C)[C@@H]1NC(=O)c2cc(c[n+](C)c2)C(=O)N[C@@H](C(C)C)C(=O)OCCCCCOC1=O | InChI=1S/C23H33N3O6/c1-14(2)18-22(29)31-9-7-6-8-10-32-23(30)19(15(3)4)25-21(28)17-11-16(20(27)24-18)12-26(5)13-17/h11-15,18-19H,6-10H2,1-5H3,(H-,24,25,27,28)/p+1/t18-,19-/m0/s1 | 2 | ||||
| 85 | 46 | 46 | 653.4251304679999 | CC[C@H](C)C1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C | InChI=1S/C34H59N3O9/c1-16-22(12)25-34(43)46-27(20(8)9)30(39)36(14)23(17(2)3)32(41)44-26(19(6)7)29(38)35(13)24(18(4)5)33(42)45-28(21(10)11)31(40)37(25)15/h17-28H,16H2,1-15H3/t22-,23-,24-,25?,26+,27+,28+/m0/s1 | 1 | ||||
| 86 | 45 | 45 | 639.409480404 | CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C | InChI=1S/C33H57N3O9/c1-16(2)22-31(40)43-26(20(9)10)29(38)35(14)24(18(5)6)33(42)45-27(21(11)12)30(39)36(15)23(17(3)4)32(41)44-25(19(7)8)28(37)34(22)13/h16-27H,1-15H3/t22-,23-,24-,25+,26+,27+/m0/s1 | 1 | ||||
| 87 | 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 | ||||
| 88 | 60 | 57 | 783.409480404 | CC(C)C1OC(=O)C(Cc2ccccc2)N(C)C(=O)C(C(C)C)OC(=O)C(Cc2ccccc2)N(C)C(=O)C(C(C)C)OC(=O)C(Cc2ccccc2)N(C)C1=O | InChI=1S/C45H57N3O9/c1-28(2)37-40(49)46(7)35(26-32-21-15-11-16-22-32)44(53)56-39(30(5)6)42(51)48(9)36(27-33-23-17-12-18-24-33)45(54)57-38(29(3)4)41(50)47(8)34(43(52)55-37)25-31-19-13-10-14-20-31/h10-24,28-30,34-39H,25-27H2,1-9H3 | 4 | ||||
| 89 | 36 | 35 | 489.30903809599994 | 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 | ||||
| 90 | 56 | 54 | 749.471411964 | [H]C12OC(O)(CC=C1C)CC(=O)OC(C(C)CC(C)C(O)C(C)C(=O)CC)C(C)CC(C)C=CC(OC1CC(OC(N)=O)C(O)C(C)O1)CCCC=C2C | InChI=1S/C41H67NO11/c1-10-32(43)29(8)36(45)26(5)20-28(7)38-27(6)19-23(2)15-16-31(50-35-21-33(51-40(42)47)37(46)30(9)49-35)14-12-11-13-24(3)39-25(4)17-18-41(48,53-39)22-34(44)52-38/h13,15-17,23,26-31,33,35-39,45-46,48H,10-12,14,18-22H2,1-9H3,(H2,42,47) | 3 | ||||
| 91 | 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 | ||||
| 92 | 44 | 40 | 554.274049556 | COc1ccc2nc3c(nc2c1)O[C@@H]1C[C@@H](C(=O)O)N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCC3 | InChI=1S/C29H38N4O7/c1-29(2,3)24-26(34)33-15-18(14-22(33)27(35)36)39-25-20(30-19-11-10-17(38-4)13-21(19)31-25)9-7-5-6-8-16-12-23(16)40-28(37)32-24/h10-11,13,16,18,22-24H,5-9,12,14-15H2,1-4H3,(H,32,37)(H,35,36)/t16-,18-,22+,23-,24-/m1/s1 | 5 | ||||
| 93 | 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 | ||||
| 94 | 60 | 54 | 766.3359981799999 | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1 | InChI=1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,24-,29+,30-,31-,38-/m1/s1 | 7 | ||||
| 95 | 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 | ||||
| 96 | 44 | 40 | 554.274049556 | COc1ccc2nc3c(nc2c1)OC1CC(C(=O)O)N(C1)C(=O)C(C(C)(C)C)NC(=O)OC1CC1CCCCC3 | InChI=1S/C29H38N4O7/c1-29(2,3)24-26(34)33-15-18(14-22(33)27(35)36)39-25-20(30-19-11-10-17(38-4)13-21(19)31-25)9-7-5-6-8-16-12-23(16)40-28(37)32-24/h10-11,13,16,18,22-24H,5-9,12,14-15H2,1-4H3,(H,32,37)(H,35,36) | 5 | ||||
| 97 | 48 | 48 | 681.456430596 | CCC(C)C1C(=O)OC(C(C)C)C(=O)N(C)C(C(C)CC)C(=O)OC(C(C)C)C(=O)N(C)C(C(C)CC)C(=O)OC(C(C)C)C(=O)N1C | InChI=1S/C36H63N3O9/c1-16-22(10)25-34(43)46-29(20(6)7)32(41)38(14)27(24(12)18-3)36(45)48-30(21(8)9)33(42)39(15)26(23(11)17-2)35(44)47-28(19(4)5)31(40)37(25)13/h19-30H,16-18H2,1-15H3 | 1 | ||||
| 98 | 43 | 39 | 532.2672328599999 | [H][C@@]12C=C(C)CC[C@@]13COC(=O)C(O)C(C)CCOC(C(C)O)C=CC=CC(=O)O[C@@H]1C[C@@H](O2)[C@@]2(CO2)[C@]13C | InChI=1S/C29H40O9/c1-17-9-11-28-15-35-26(33)25(32)18(2)10-12-34-20(19(3)30)7-5-6-8-24(31)38-21-14-23(37-22(28)13-17)29(16-36-29)27(21,28)4/h5-8,13,18-23,25,30,32H,9-12,14-16H2,1-4H3/t18?,19?,20?,21-,22-,23-,25?,27-,28-,29+/m1/s1 | 5 | ||||
| 99 | 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 | ||||
| 100 | 67 | 61 | 868.345261124 | [H][C@@]12CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3C[C@H]3CCCCC(F)(F)c3nc4ccc(OC)cc4nc3O1)[C@H](C(=O)N[C@]1(C(=O)NS(=O)(=O)C3(C)CC3)C[C@H]1C(F)F)[C@@H]2CC | InChI=1S/C40H52F4N6O9S/c1-7-22-27-19-50(28(22)32(51)48-39(18-23(39)31(41)42)35(53)49-60(55,56)38(5)14-15-38)34(52)30(37(2,3)4)47-36(54)59-26-16-20(26)10-8-9-13-40(43,44)29-33(58-27)46-25-17-21(57-6)11-12-24(25)45-29/h11-12,17,20,22-23,26-28,30-31H,7-10,13-16,18-19H2,1-6H3,(H,47,54)(H,48,51)(H,49,53)/t20-,22-,23+,26-,27+,28+,30-,39-/m1/s1 | 7 | ||||
| 101 | 60 | 57 | 783.409480404 | CC(C)[C@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C1=O | InChI=1S/C45H57N3O9/c1-28(2)37-40(49)46(7)35(26-32-21-15-11-16-22-32)44(53)56-39(30(5)6)42(51)48(9)36(27-33-23-17-12-18-24-33)45(54)57-38(29(3)4)41(50)47(8)34(43(52)55-37)25-31-19-13-10-14-20-31/h10-24,28-30,34-39H,25-27H2,1-9H3/t34-,35-,36-,37+,38+,39+/m0/s1 | 4 | ||||
| 102 | 45 | 41 | 566.274049556 | COC(=O)C1CC2CN1C(=O)C(C(C)(C)C)NC(=O)OC1CC1CCCC=Cc1nc3ccc(OC)cc3nc1O2 | InChI=1S/C30H38N4O7/c1-30(2,3)25-27(35)34-16-19(15-23(34)28(36)39-5)40-26-21(31-20-12-11-18(38-4)14-22(20)32-26)10-8-6-7-9-17-13-24(17)41-29(37)33-25/h8,10-12,14,17,19,23-25H,6-7,9,13,15-16H2,1-5H3,(H,33,37) | 5 | ||||
| 103 | 60 | 54 | 766.3359981799999 | C=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1 | InChI=1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22+,24-,29+,30-,31-,38-/m1/s1 | 7 | ||||
| 104 | 67 | 61 | 838.2983109319999 | [H][C@@]12C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3C(F)F)N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)O[C@]1([H])CCC[C@@]1([H])OCC=CC(F)(F)c1nc3ccccc3nc1O2 | InChI=1S/C38H46F4N6O9S/c1-35(2,3)28-32(50)48-19-20(17-24(48)30(49)46-37(18-21(37)29(39)40)33(51)47-58(53,54)36(4)14-15-36)56-31-27(43-22-9-5-6-10-23(22)44-31)38(41,42)13-8-16-55-25-11-7-12-26(25)57-34(52)45-28/h5-6,8-10,13,20-21,24-26,28-29H,7,11-12,14-19H2,1-4H3,(H,45,52)(H,46,49)(H,47,51)/t20-,21+,24+,25-,26-,28-,37-/m1/s1 | 7 | ||||
| 105 | 40 | 36 | 502.2202826679999 | CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)C=CC=CC(=O)OCC[C@@H](C)[C@H](O)C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1 | InChI=1S/C27H34O9/c1-16-8-10-26-14-33-24(31)23(30)17(2)9-11-32-21(28)6-4-5-7-22(29)36-18-13-20(35-19(26)12-16)27(15-34-27)25(18,26)3/h4-7,12,17-20,23,30H,8-11,13-15H2,1-3H3/t17-,18-,19-,20-,23+,25-,26-,27+/m1/s1 | 5 | ||||
| 106 | 33 | 32 | 448.2442122280899 | CC(C)[C@@H]1NC(=O)c2cc(c[n+](C)c2)C(=O)N[C@@H](C(C)C)C(=O)OCCCCCOC1=O | InChI=1S/C23H33N3O6/c1-14(2)18-22(29)31-9-7-6-8-10-32-23(30)19(15(3)4)25-21(28)17-11-16(20(27)24-18)12-26(5)13-17/h11-15,18-19H,6-10H2,1-5H3,(H-,24,25,27,28)/p+1/t18-,19-/m0/s1 | 2 | ||||
| 107 | 79 | 72 | 982.568046708 | CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cccc(c1)C[C@H](NC(=O)[C@H](C(C)C)N1CC[C@]3(CCN(C(=O)C#CC(C)(C)N(C)C)C3)C1=O)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2 | InChI=1S/C57H74N8O7/c1-12-63-46-21-20-40-32-42(46)43(50(63)41-18-14-26-58-48(41)37(4)71-11)33-55(5,6)35-72-53(69)44-19-15-27-65(60-44)52(68)45(31-38-16-13-17-39(40)30-38)59-51(67)49(36(2)3)64-29-25-57(54(64)70)24-28-62(34-57)47(66)22-23-56(7,8)61(9)10/h13-14,16-18,20-21,26,30,32,36-37,44-45,49,60H,12,15,19,24-25,27-29,31,33-35H2,1-11H3,(H,59,67)/t37-,44-,45-,49-,57-/m0/s1 | 8 | ||||
| 108 | 79 | 73 | 1011.5957386760001 | CCn1c(-c2cccnc2C(C)OC)c2c3cc(ccc31)N1CCOC(CC(NC(=O)C(C(C)C)N(C)C(=O)C3(F)CCN(C(=O)C#CC(C)(C)N(C)C)CC3)C(=O)N3CCCC(N3)C(=O)OCC(C)(C)C2)C1 | InChI=1S/C55H78FN9O8/c1-13-64-44-19-18-37-30-40(44)41(48(64)39-16-14-24-57-46(39)36(4)71-12)32-53(5,6)34-73-51(69)42-17-15-25-65(59-42)50(68)43(31-38-33-63(37)28-29-72-38)58-49(67)47(35(2)3)61(11)52(70)55(56)22-26-62(27-23-55)45(66)20-21-54(7,8)60(9)10/h14,16,18-19,24,30,35-36,38,42-43,47,59H,13,15,17,22-23,25-29,31-34H2,1-12H3,(H,58,67) | 7 | ||||
| 109 | 98 | 86 | 1167.682028816 | [H][C@@]12C[C@H](NC(=O)[C@H](C3CCCC3)N3CC[C@]4(CCN(C(=O)[C@H]5[C@@H](C6CC6)N5C)C4)C3)C(=O)N3CCC[C@]([H])(N3)C(=O)OCC(C)(C)Cc3c(-c4cc(N5CCN(C6CC6)CC5)cnc4[C@H](C)OC)n(CC(F)(F)F)c4ccc(cc34)N(CCO1)C2 | InChI=1S/C63H88F3N11O7/c1-39(82-5)52-47(30-44(33-67-52)72-25-23-71(24-26-72)42-14-15-42)55-48-32-61(2,3)38-84-60(81)49-11-8-20-77(69-49)58(79)50(31-45-34-73(27-28-83-45)43-16-17-51(46(48)29-43)76(55)37-63(64,65)66)68-57(78)54(40-9-6-7-10-40)74-21-18-62(35-74)19-22-75(36-62)59(80)56-53(70(56)4)41-12-13-41/h16-17,29-30,33,39-42,45,49-50,53-54,56,69H,6-15,18-28,31-32,34-38H2,1-5H3,(H,68,78)/t39-,45-,49-,50-,53+,54-,56+,62-,70?/m0/s1 | 13 | ||||
| 110 | 65 | 58 | 810.4250879560002 | CCn1c(-c2cc(N3CCN(C)CC3)cnc2C(C)OC)c2c3cc(ccc31)-c1csc(n1)CC(NC(=O)C1CC1C)C(=O)N1CCCC(N1)C(=O)OCC(C)(C)C2 | InChI=1S/C44H58N8O5S/c1-8-51-37-12-11-28-19-31(37)33(40(51)32-20-29(23-45-39(32)27(3)56-7)50-16-14-49(6)15-17-50)22-44(4,5)25-57-43(55)34-10-9-13-52(48-34)42(54)35(21-38-46-36(28)24-58-38)47-41(53)30-18-26(30)2/h11-12,19-20,23-24,26-27,30,34-35,48H,8-10,13-18,21-22,25H2,1-7H3,(H,47,53) | 8 | ||||
| 111 | 71 | 62 | 864.4356526400001 | CCn1c(-c2cc(N3CCN(C4CC4)CC3)cnc2C(C)OC)c2c3cc(ccc31)-c1csc(n1)CC(NC(=O)C1C3COCC31)C(=O)N1CCCC(N1)C(=O)OCC(C)(C)C2 | InChI=1S/C47H60N8O6S/c1-6-54-39-12-9-28-18-31(39)33(43(54)32-19-30(22-48-42(32)27(2)59-5)53-16-14-52(15-17-53)29-10-11-29)21-47(3,4)26-61-46(58)36-8-7-13-55(51-36)45(57)37(20-40-49-38(28)25-62-40)50-44(56)41-34-23-60-24-35(34)41/h9,12,18-19,22,25,27,29,34-37,41,51H,6-8,10-11,13-17,20-21,23-24,26H2,1-5H3,(H,50,56) | 10 | ||||
| 112 | 39 | 35 | 484.20971798399984 | CC1=CC(=O)OC[C@]23CCC(C)=C[C@H]2O[C@@H]2CC(OC(=O)C=CC=CC(=O)OCC1)[C@]3(C)[C@]21CO1 | InChI=1S/C27H32O8/c1-17-8-10-26-15-32-24(30)13-18(2)9-11-31-22(28)6-4-5-7-23(29)35-19-14-21(34-20(26)12-17)27(16-33-27)25(19,26)3/h4-7,12-13,19-21H,8-11,14-16H2,1-3H3/t19?,20-,21-,25+,26-,27+/m1/s1 | 5 | ||||
| 113 | 65 | 58 | 810.4250879559999 | CCn1c(-c2cc(N3CCN(C)CC3)cnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H]1C[C@@H]1C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2 | InChI=1S/C44H58N8O5S/c1-8-51-37-12-11-28-19-31(37)33(40(51)32-20-29(23-45-39(32)27(3)56-7)50-16-14-49(6)15-17-50)22-44(4,5)25-57-43(55)34-10-9-13-52(48-34)42(54)35(21-38-46-36(28)24-58-38)47-41(53)30-18-26(30)2/h11-12,19-20,23-24,26-27,30,34-35,48H,8-10,13-18,21-22,25H2,1-7H3,(H,47,53)/t26-,27-,30-,34-,35-/m0/s1 | 8 | ||||
| 114 | 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 | ||||
| 115 | 60 | 54 | 766.3359981799999 | C=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1 | InChI=1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22+,24-,29+,30-,31-,38-/m1/s1 | 7 | ||||
| 116 | 45 | 42 | 611.20440917 | C[C@@H]1N[P@@](=O)(Oc2ccccc2)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@](C)(F)[C@@H]2OC(=O)CCCCCCCOC1=O | InChI=1S/C27H35FN3O10P/c1-18-24(34)37-16-10-5-3-4-9-13-22(33)40-23-20(17-38-42(36,30-18)41-19-11-7-6-8-12-19)39-25(27(23,2)28)31-15-14-21(32)29-26(31)35/h6-8,11-12,14-15,18,20,23,25H,3-5,9-10,13,16-17H2,1-2H3,(H,30,36)(H,29,32,35)/t18-,20+,23+,25+,27+,42-/m0/s1 | 4 | ||||
| 117 | 71 | 62 | 864.43565264 | CCn1c(-c2cc(N3CCN(C4CC4)CC3)cnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H]1[C@@H]3COC[C@@H]31)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2 | InChI=1S/C47H60N8O6S/c1-6-54-39-12-9-28-18-31(39)33(43(54)32-19-30(22-48-42(32)27(2)59-5)53-16-14-52(15-17-53)29-10-11-29)21-47(3,4)26-61-46(58)36-8-7-13-55(51-36)45(57)37(20-40-49-38(28)25-62-40)50-44(56)41-34-23-60-24-35(34)41/h9,12,18-19,22,25,27,29,34-37,41,51H,6-8,10-11,13-17,20-21,23-24,26H2,1-5H3,(H,50,56)/t27-,34-,35+,36-,37-,41+/m0/s1 | 10 | ||||
| 118 | 64 | 58 | 814.4200025760001 | CCn1c(-c2cc(N3CCNCC3)cnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2 | InChI=1S/C43H58N8O6S/c1-9-50-35-13-12-27-19-29(35)31(38(50)30-20-28(49-17-14-44-15-18-49)23-45-37(30)26(2)55-8)22-43(6,7)25-56-40(53)32-11-10-16-51(48-32)39(52)33(21-36-46-34(27)24-58-36)47-41(54)57-42(3,4)5/h12-13,19-20,23-24,26,32-33,44,48H,9-11,14-18,21-22,25H2,1-8H3,(H,47,54)/t26-,32-,33-/m0/s1 | 7 | ||||
| 119 | 79 | 73 | 1011.595738676 | CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)N1CCO[C@@H](C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)C3(F)CCN(C(=O)C#CC(C)(C)N(C)C)CC3)C(=O)N3CCC[C@H](N3)C(=O)OCC(C)(C)C2)C1 | InChI=1S/C55H78FN9O8/c1-13-64-44-19-18-37-30-40(44)41(48(64)39-16-14-24-57-46(39)36(4)71-12)32-53(5,6)34-73-51(69)42-17-15-25-65(59-42)50(68)43(31-38-33-63(37)28-29-72-38)58-49(67)47(35(2)3)61(11)52(70)55(56)22-26-62(27-23-55)45(66)20-21-54(7,8)60(9)10/h14,16,18-19,24,30,35-36,38,42-43,47,59H,13,15,17,22-23,25-29,31-34H2,1-12H3,(H,58,67)/t36-,38-,42-,43-,47-/m0/s1 | 7 | ||||
| 120 | 39 | 35 | 484.2097179839999 | CC1=CC(=O)OCC23CCC(C)=CC2OC2CC(OC(=O)C=CC=CC(=O)OCC1)C3(C)C21CO1 | InChI=1S/C27H32O8/c1-17-8-10-26-15-32-24(30)13-18(2)9-11-31-22(28)6-4-5-7-23(29)35-19-14-21(34-20(26)12-17)27(16-33-27)25(19,26)3/h4-7,12-13,19-21H,8-11,14-16H2,1-3H3 | 5 | ||||
| 121 | 37 | 37 | 547.1932719679999 | CC(C)[C@@H]1NC(=O)c2cc(c[n+](C)c2)C(=O)N[C@@H](C(C)C)C(=O)OCCCCCOC1=O.[O-][Cl+3]([O-])([O-])[O-] | InChI=1S/C23H33N3O6.ClHO4/c1-14(2)18-22(29)31-9-7-6-8-10-32-23(30)19(15(3)4)25-21(28)17-11-16(20(27)24-18)12-26(5)13-17;2-1(3,4)5/h11-15,18-19H,6-10H2,1-5H3,(H-,24,25,27,28);(H,2,3,4,5)/t18-,19-;/m0./s1 | 2 | ||||
| 122 | 62 | 53 | 734.2574560240001 | CC1=CC(=O)OC[C@]2(O)[C@H]3C[C@H]3[C@]3(C)[C@@H]4C[C@@]5(O)C6=C(C7=C(C)C(=O)O[C@]7(O)[C@H](O)[C@@]6(C)[C@@H]6C[C@@H]65)[C@]45OC(=O)C(=C5C[C@@H]23)COC(=O)CCC(=O)OC1 | InChI=1S/C39H42O14/c1-15-7-27(42)51-14-37(47)22-8-19(22)34(3)23(37)10-18-17(13-50-26(41)6-5-25(40)49-12-15)32(44)52-38(18)24(34)11-36(46)21-9-20(21)35(4)30(36)29(38)28-16(2)31(43)53-39(28,48)33(35)45/h7,19-24,33,45-48H,5-6,8-14H2,1-4H3/t19-,20-,21+,22+,23-,24+,33-,34+,35+,36+,37+,38-,39+/m1/s1 | 10 | ||||
| 123 | 42 | 37 | 512.2410181119999 | CC1=CC2OC3CC4OC(=O)C=CC=CC5OC(CC(C)=CC(=O)OCC2(CC1)C4(C)C31CO1)OC5C | InChI=1S/C29H36O8/c1-17-9-10-28-15-32-25(31)12-18(2)13-26-34-19(3)20(35-26)7-5-6-8-24(30)37-21-14-23(36-22(28)11-17)29(16-33-29)27(21,28)4/h5-8,11-12,19-23,26H,9-10,13-16H2,1-4H3 | 6 | ||||
| 124 | 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 | ||||
| 125 | 46 | 42 | 588.2395558680001 | CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OCC=CC(F)(F)c2nc3ccccc3nc2O[C@@H]2C[C@@H](C(=O)O)N(C2)C1=O | InChI=1S/C29H34F2N4O7/c1-28(2,3)23-25(36)35-15-16(14-19(35)26(37)38)41-24-22(32-17-8-4-5-9-18(17)33-24)29(30,31)12-7-13-40-20-10-6-11-21(20)42-27(39)34-23/h4-5,7-9,12,16,19-21,23H,6,10-11,13-15H2,1-3H3,(H,34,39)(H,37,38)/t16-,19+,20-,21-,23-/m1/s1 | 5 | ||||
| 126 | 20 | 20 | 284.198759376 | O=C1CCCCCCCCC(=O)OCCCCCCO1 | InChI=1S/C16H28O4/c17-15-11-7-3-1-2-4-8-12-16(18)20-14-10-6-5-9-13-19-15/h1-14H2 | 1 | ||||
| 127 | 29 | 30 | 466.1637421039999 | C[N+]1(C)CC[N+](C)(C)CC(=O)OCCOc2ccccc2OCCOC(=O)C1.[Cl-].[Cl-] | InChI=1S/C20H32N2O6.2ClH/c1-21(2)9-10-22(3,4)16-20(24)28-14-12-26-18-8-6-5-7-17(18)25-11-13-27-19(23)15-21;;/h5-8H,9-16H2,1-4H3;2*1H/q+2;;/p-2 | 2 | ||||
| 128 | 79 | 73 | 1011.595738676 | CCn1c(-c2cccnc2C(C)OC)c2c3cc(ccc31)N1CCOC(CC(NC(=O)C(C(C)C)N(C)C(=O)C3(F)CCN(C(=O)C#CC(C)(C)N(C)C)CC3)C(=O)N3CCCC(N3)C(=O)OCC(C)(C)C2)C1 | InChI=1S/C55H78FN9O8/c1-13-64-44-19-18-37-30-40(44)41(48(64)39-16-14-24-57-46(39)36(4)71-12)32-53(5,6)34-73-51(69)42-17-15-25-65(59-42)50(68)43(31-38-33-63(37)28-29-72-38)58-49(67)47(35(2)3)61(11)52(70)55(56)22-26-62(27-23-55)45(66)20-21-54(7,8)60(9)10/h14,16,18-19,24,30,35-36,38,42-43,47,59H,13,15,17,22-23,25-29,31-34H2,1-12H3,(H,58,67) | 7 | ||||
| 129 | 71 | 62 | 864.4356526400001 | CCn1c(-c2cc(N3CCN(C4CC4)CC3)cnc2C(C)OC)c2c3cc(ccc31)-c1csc(n1)CC(NC(=O)C1C3COCC31)C(=O)N1CCCC(N1)C(=O)OCC(C)(C)C2 | InChI=1S/C47H60N8O6S/c1-6-54-39-12-9-28-18-31(39)33(43(54)32-19-30(22-48-42(32)27(2)59-5)53-16-14-52(15-17-53)29-10-11-29)21-47(3,4)26-61-46(58)36-8-7-13-55(51-36)45(57)37(20-40-49-38(28)25-62-40)50-44(56)41-34-23-60-24-35(34)41/h9,12,18-19,22,25,27,29,34-37,41,51H,6-8,10-11,13-17,20-21,23-24,26H2,1-5H3,(H,50,56) | 10 | ||||
| 130 | 65 | 58 | 810.4250879560001 | CCn1c(-c2cc(N3CCN(C)CC3)cnc2C(C)OC)c2c3cc(ccc31)-c1csc(n1)CC(NC(=O)C1CC1C)C(=O)N1CCCC(N1)C(=O)OCC(C)(C)C2 | InChI=1S/C44H58N8O5S/c1-8-51-37-12-11-28-19-31(37)33(40(51)32-20-29(23-45-39(32)27(3)56-7)50-16-14-49(6)15-17-50)22-44(4,5)25-57-43(55)34-10-9-13-52(48-34)42(54)35(21-38-46-36(28)24-58-38)47-41(53)30-18-26(30)2/h11-12,19-20,23-24,26-27,30,34-35,48H,8-10,13-18,21-22,25H2,1-7H3,(H,47,53) | 8 | ||||
| 131 | 98 | 86 | 1167.682028816 | [H][C@@]12C[C@H](NC(=O)[C@H](C3CCCC3)N3CC[C@]4(CCN(C(=O)[C@H]5[C@@H](C6CC6)N5C)C4)C3)C(=O)N3CCC[C@]([H])(N3)C(=O)OCC(C)(C)Cc3c(-c4cc(N5CCN(C6CC6)CC5)cnc4[C@H](C)OC)n(CC(F)(F)F)c4ccc(cc34)N(CCO1)C2 | InChI=1S/C63H88F3N11O7/c1-39(82-5)52-47(30-44(33-67-52)72-25-23-71(24-26-72)42-14-15-42)55-48-32-61(2,3)38-84-60(81)49-11-8-20-77(69-49)58(79)50(31-45-34-73(27-28-83-45)43-16-17-51(46(48)29-43)76(55)37-63(64,65)66)68-57(78)54(40-9-6-7-10-40)74-21-18-62(35-74)19-22-75(36-62)59(80)56-53(70(56)4)41-12-13-41/h16-17,29-30,33,39-42,45,49-50,53-54,56,69H,6-15,18-28,31-32,34-38H2,1-5H3,(H,68,78)/t39-,45-,49-,50-,53+,54-,56+,62-,70?/m0/s1 | 13 | ||||
| 132 | 60 | 57 | 783.4094804040001 | CC(C)[C@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C1=O | InChI=1S/C45H57N3O9/c1-28(2)37-40(49)46(7)35(26-32-21-15-11-16-22-32)44(53)56-39(30(5)6)42(51)48(9)36(27-33-23-17-12-18-24-33)45(54)57-38(29(3)4)41(50)47(8)34(43(52)55-37)25-31-19-13-10-14-20-31/h10-24,28-30,34-39H,25-27H2,1-9H3/t34-,35-,36-,37+,38+,39+/m0/s1 | 4 | ||||
| 133 | 67 | 61 | 868.3452611239999 | [H][C@@]12CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3C[C@H]3CCCCC(F)(F)c3nc4ccc(OC)cc4nc3O1)[C@H](C(=O)N[C@]1(C(=O)NS(=O)(=O)C3(C)CC3)C[C@H]1C(F)F)[C@@H]2CC | InChI=1S/C40H52F4N6O9S/c1-7-22-27-19-50(28(22)32(51)48-39(18-23(39)31(41)42)35(53)49-60(55,56)38(5)14-15-38)34(52)30(37(2,3)4)47-36(54)59-26-16-20(26)10-8-9-13-40(43,44)29-33(58-27)46-25-17-21(57-6)11-12-24(25)45-29/h11-12,17,20,22-23,26-28,30-31H,7-10,13-16,18-19H2,1-6H3,(H,47,54)(H,48,51)(H,49,53)/t20-,22-,23+,26-,27+,28+,30-,39-/m1/s1 | 7 | ||||
| 134 | 64 | 58 | 838.2983109320002 | CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OCC=CC(F)(F)c2nc3ccccc3nc2O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3C(F)F)N(C2)C1=O | InChI=1S/C38H46F4N6O9S/c1-35(2,3)28-32(50)48-19-20(17-24(48)30(49)46-37(18-21(37)29(39)40)33(51)47-58(53,54)36(4)14-15-36)56-31-27(43-22-9-5-6-10-23(22)44-31)38(41,42)13-8-16-55-25-11-7-12-26(25)57-34(52)45-28/h5-6,8-10,13,20-21,24-26,28-29H,7,11-12,14-19H2,1-4H3,(H,45,52)(H,46,49)(H,47,51)/t20-,21+,24+,25-,26-,28-,37-/m1/s1 | 7 | ||||
| 135 | 60 | 54 | 766.3359981800002 | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1 | InChI=1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,24-,29+,30-,31-,38-/m1/s1 | 7 | ||||
| 136 | 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 | ||||
| 137 | 79 | 73 | 1011.595738676 | CCn1c(-c2cccnc2C(C)OC)c2c3cc(ccc31)N1CCOC(CC(NC(=O)C(C(C)C)N(C)C(=O)C3(F)CCN(C(=O)C#CC(C)(C)N(C)C)CC3)C(=O)N3CCCC(N3)C(=O)OCC(C)(C)C2)C1 | InChI=1S/C55H78FN9O8/c1-13-64-44-19-18-37-30-40(44)41(48(64)39-16-14-24-57-46(39)36(4)71-12)32-53(5,6)34-73-51(69)42-17-15-25-65(59-42)50(68)43(31-38-33-63(37)28-29-72-38)58-49(67)47(35(2)3)61(11)52(70)55(56)22-26-62(27-23-55)45(66)20-21-54(7,8)60(9)10/h14,16,18-19,24,30,35-36,38,42-43,47,59H,13,15,17,22-23,25-29,31-34H2,1-12H3,(H,58,67) | 7 | ||||
| 138 | 71 | 62 | 864.4356526400001 | CCn1c(-c2cc(N3CCN(C4CC4)CC3)cnc2C(C)OC)c2c3cc(ccc31)-c1csc(n1)CC(NC(=O)C1C3COCC31)C(=O)N1CCCC(N1)C(=O)OCC(C)(C)C2 | InChI=1S/C47H60N8O6S/c1-6-54-39-12-9-28-18-31(39)33(43(54)32-19-30(22-48-42(32)27(2)59-5)53-16-14-52(15-17-53)29-10-11-29)21-47(3,4)26-61-46(58)36-8-7-13-55(51-36)45(57)37(20-40-49-38(28)25-62-40)50-44(56)41-34-23-60-24-35(34)41/h9,12,18-19,22,25,27,29,34-37,41,51H,6-8,10-11,13-17,20-21,23-24,26H2,1-5H3,(H,50,56) | 10 | ||||
| 139 | 65 | 58 | 810.4250879560001 | CCn1c(-c2cc(N3CCN(C)CC3)cnc2C(C)OC)c2c3cc(ccc31)-c1csc(n1)CC(NC(=O)C1CC1C)C(=O)N1CCCC(N1)C(=O)OCC(C)(C)C2 | InChI=1S/C44H58N8O5S/c1-8-51-37-12-11-28-19-31(37)33(40(51)32-20-29(23-45-39(32)27(3)56-7)50-16-14-49(6)15-17-50)22-44(4,5)25-57-43(55)34-10-9-13-52(48-34)42(54)35(21-38-46-36(28)24-58-38)47-41(53)30-18-26(30)2/h11-12,19-20,23-24,26-27,30,34-35,48H,8-10,13-18,21-22,25H2,1-7H3,(H,47,53) | 8 | ||||
| 140 | 98 | 86 | 1167.682028816 | [H][C@@]12C[C@H](NC(=O)[C@H](C3CCCC3)N3CC[C@]4(CCN(C(=O)[C@H]5[C@@H](C6CC6)N5C)C4)C3)C(=O)N3CCC[C@]([H])(N3)C(=O)OCC(C)(C)Cc3c(-c4cc(N5CCN(C6CC6)CC5)cnc4[C@H](C)OC)n(CC(F)(F)F)c4ccc(cc34)N(CCO1)C2 | InChI=1S/C63H88F3N11O7/c1-39(82-5)52-47(30-44(33-67-52)72-25-23-71(24-26-72)42-14-15-42)55-48-32-61(2,3)38-84-60(81)49-11-8-20-77(69-49)58(79)50(31-45-34-73(27-28-83-45)43-16-17-51(46(48)29-43)76(55)37-63(64,65)66)68-57(78)54(40-9-6-7-10-40)74-21-18-62(35-74)19-22-75(36-62)59(80)56-53(70(56)4)41-12-13-41/h16-17,29-30,33,39-42,45,49-50,53-54,56,69H,6-15,18-28,31-32,34-38H2,1-5H3,(H,68,78)/t39-,45-,49-,50-,53+,54-,56+,62-,70?/m0/s1 | 13 | ||||
| 141 | 60 | 57 | 783.4094804040001 | CC(C)[C@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C1=O | InChI=1S/C45H57N3O9/c1-28(2)37-40(49)46(7)35(26-32-21-15-11-16-22-32)44(53)56-39(30(5)6)42(51)48(9)36(27-33-23-17-12-18-24-33)45(54)57-38(29(3)4)41(50)47(8)34(43(52)55-37)25-31-19-13-10-14-20-31/h10-24,28-30,34-39H,25-27H2,1-9H3/t34-,35-,36-,37+,38+,39+/m0/s1 | 4 | ||||
| 142 | 64 | 58 | 838.2983109320002 | CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OCC=CC(F)(F)c2nc3ccccc3nc2O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3C(F)F)N(C2)C1=O | InChI=1S/C38H46F4N6O9S/c1-35(2,3)28-32(50)48-19-20(17-24(48)30(49)46-37(18-21(37)29(39)40)33(51)47-58(53,54)36(4)14-15-36)56-31-27(43-22-9-5-6-10-23(22)44-31)38(41,42)13-8-16-55-25-11-7-12-26(25)57-34(52)45-28/h5-6,8-10,13,20-21,24-26,28-29H,7,11-12,14-19H2,1-4H3,(H,45,52)(H,46,49)(H,47,51)/t20-,21+,24+,25-,26-,28-,37-/m1/s1 | 7 | ||||
| 143 | 67 | 61 | 868.3452611239999 | [H][C@@]12CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3C[C@H]3CCCCC(F)(F)c3nc4ccc(OC)cc4nc3O1)[C@H](C(=O)N[C@]1(C(=O)NS(=O)(=O)C3(C)CC3)C[C@H]1C(F)F)[C@@H]2CC | InChI=1S/C40H52F4N6O9S/c1-7-22-27-19-50(28(22)32(51)48-39(18-23(39)31(41)42)35(53)49-60(55,56)38(5)14-15-38)34(52)30(37(2,3)4)47-36(54)59-26-16-20(26)10-8-9-13-40(43,44)29-33(58-27)46-25-17-21(57-6)11-12-24(25)45-29/h11-12,17,20,22-23,26-28,30-31H,7-10,13-16,18-19H2,1-6H3,(H,47,54)(H,48,51)(H,49,53)/t20-,22-,23+,26-,27+,28+,30-,39-/m1/s1 | 7 | ||||
| 144 | 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 | ||||
| 145 | 60 | 54 | 766.3359981800002 | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1 | InChI=1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,24-,29+,30-,31-,38-/m1/s1 | 7 | ||||
| 146 | 36 | 35 | 489.30903809599994 | 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 | ||||
| 147 | 48 | 48 | 681.4564305959998 | CCC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)CC)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)CC)C(=O)O[C@H](C(C)C)C(=O)N1C | InChI=1S/C36H63N3O9/c1-16-22(10)25-34(43)46-29(20(6)7)32(41)38(14)27(24(12)18-3)36(45)48-30(21(8)9)33(42)39(15)26(23(11)17-2)35(44)47-28(19(4)5)31(40)37(25)13/h19-30H,16-18H2,1-15H3/t22?,23?,24?,25-,26-,27-,28+,29+,30+/m0/s1 | 1 | ||||
| 148 | 60 | 57 | 783.409480404 | CC(C)[C@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C1=O | InChI=1S/C45H57N3O9/c1-28(2)37-40(49)46(7)35(26-32-21-15-11-16-22-32)44(53)56-39(30(5)6)42(51)48(9)36(27-33-23-17-12-18-24-33)45(54)57-38(29(3)4)41(50)47(8)34(43(52)55-37)25-31-19-13-10-14-20-31/h10-24,28-30,34-39H,25-27H2,1-9H3/t34-,35-,36-,37+,38+,39+/m0/s1 | 4 | ||||
| 149 | 46 | 46 | 653.4251304679999 | CCC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C | InChI=1S/C34H59N3O9/c1-16-22(12)25-34(43)46-27(20(8)9)30(39)36(14)23(17(2)3)32(41)44-26(19(6)7)29(38)35(13)24(18(4)5)33(42)45-28(21(10)11)31(40)37(25)15/h17-28H,16H2,1-15H3/t22?,23-,24-,25-,26+,27+,28+/m0/s1 | 1 | ||||
| 150 | 42 | 38 | 532.2672328599999 | CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C/C=C/C(C(C)O)OCCC(C)C(O)C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1 | InChI=1S/C29H40O9/c1-17-9-11-28-15-35-26(33)25(32)18(2)10-12-34-20(19(3)30)7-5-6-8-24(31)38-21-14-23(37-22(28)13-17)29(16-36-29)27(21,28)4/h5-8,13,18-23,25,30,32H,9-12,14-16H2,1-4H3/b7-5+,8-6+/t18?,19?,20?,21-,22-,23-,25?,27-,28-,29+/m1/s1 | 5 | ||||
| 151 | 47 | 47 | 667.4407805319998 | CCC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)CC)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C | InChI=1S/C35H61N3O9/c1-16-22(11)25-34(43)46-27(19(5)6)30(39)36(13)24(18(3)4)33(42)45-28(20(7)8)31(40)37(14)26(23(12)17-2)35(44)47-29(21(9)10)32(41)38(25)15/h18-29H,16-17H2,1-15H3/t22?,23?,24-,25-,26-,27+,28+,29+/m0/s1 | 1 | ||||
| 152 | 41 | 37 | 514.256668176 | CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C/C=C/C(C(C)O)OCC/C(C)=C/C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1 | InChI=1S/C29H38O8/c1-18-9-11-28-16-34-26(32)14-19(2)10-12-33-21(20(3)30)7-5-6-8-25(31)37-22-15-24(36-23(28)13-18)29(17-35-29)27(22,28)4/h5-8,13-14,20-24,30H,9-12,15-17H2,1-4H3/b7-5+,8-6+,19-14+/t20?,21?,22-,23-,24-,27-,28-,29+/m1/s1 | 5 | ||||
| 153 | 43 | 39 | 544.2308473519998 | C/C1=C\C(=O)OC[C@]23CCC(C(=O)O)=C[C@H]2O[C@@H]2CC(OC(=O)/C=C/C=C/C(C(C)O)OCC1)[C@@]3(C)[C@]21CO1 | InChI=1S/C29H36O10/c1-17-9-11-35-20(18(2)30)6-4-5-7-24(31)39-21-14-23-29(16-37-29)27(21,3)28(15-36-25(32)12-17)10-8-19(26(33)34)13-22(28)38-23/h4-7,12-13,18,20-23,30H,8-11,14-16H2,1-3H3,(H,33,34)/b6-4+,7-5+,17-12+/t18?,20?,21?,22-,23-,27-,28-,29+/m1/s1 | 5 |