CID
int64 1
171M
| Title
stringlengths 2
898
| MolecularFormula
stringlengths 1
40
| IUPACName
stringlengths 3
2.71k
⌀ | InChI
stringlengths 10
3.8k
| SMILES
stringlengths 1
1.71k
| Synonyms
stringlengths 2
228k
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169,492,793 | N-(1-deoxy-beta-D-fructopyranos-1-yl)-L-tyrosine | C15H21NO8 | (2S)-3-(4-hydroxyphenyl)-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylazaniumyl]propanoate | InChI=1S/C15H21NO8/c17-9-3-1-8(2-4-9)5-10(14(21)22)16-7-15(23)13(20)12(19)11(18)6-24-15/h1-4,10-13,16-20,23H,5-7H2,(H,21,22)/t10-,11+,12+,13-,15+/m0/s1 | C1[C@H]([C@H]([C@@H]([C@](O1)(C[NH2+][C@@H](CC2=CC=C(C=C2)O)C(=O)[O-])O)O)O)O | ['N-(1-deoxy-beta-D-fructopyranos-1-yl)-L-tyrosine', 'N-(1-deoxy-beta-D-fructopyranos-1-yl)-L-tyrosine betaine'] |
169,492,795 | (2S)-3-(4-hydroxyphenyl)-2-[(E)-{[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylidene}amino]propanoate | C15H18NO8- | (2S)-3-(4-hydroxyphenyl)-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylideneamino]propanoate | InChI=1S/C15H19NO8/c17-9-3-1-8(2-4-9)5-10(14(21)22)16-7-15(23)13(20)12(19)11(18)6-24-15/h1-4,7,10-13,17-20,23H,5-6H2,(H,21,22)/p-1/t10-,11+,12+,13-,15+/m0/s1 | C1[C@H]([C@H]([C@@H]([C@](O1)(C=N[C@@H](CC2=CC=C(C=C2)O)C(=O)[O-])O)O)O)O | [] |
169,492,797 | N-(1-deoxy-beta-D-fructopyranos-1-yl)-L-phenylalanine betaine | C15H21NO7 | (2S)-3-phenyl-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylazaniumyl]propanoate | InChI=1S/C15H21NO7/c17-11-7-23-15(22,13(19)12(11)18)8-16-10(14(20)21)6-9-4-2-1-3-5-9/h1-5,10-13,16-19,22H,6-8H2,(H,20,21)/t10-,11+,12+,13-,15+/m0/s1 | C1[C@H]([C@H]([C@@H]([C@](O1)(C[NH2+][C@@H](CC2=CC=CC=C2)C(=O)[O-])O)O)O)O | ['N-(1-deoxy-beta-D-fructopyranos-1-yl)-L-phenylalanine betaine'] |
169,492,798 | (2S)-3-phenyl-2-[(E)-{[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylidene}amino]propanoate | C15H18NO7- | (2S)-3-phenyl-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylideneamino]propanoate | InChI=1S/C15H19NO7/c17-11-7-23-15(22,13(19)12(11)18)8-16-10(14(20)21)6-9-4-2-1-3-5-9/h1-5,8,10-13,17-19,22H,6-7H2,(H,20,21)/p-1/t10-,11+,12+,13-,15+/m0/s1 | C1[C@H]([C@H]([C@@H]([C@](O1)(C=N[C@@H](CC2=CC=CC=C2)C(=O)[O-])O)O)O)O | ['(2S)-3-phenyl-2-[(E)-{[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylidene}amino]propanoate'] |
169,492,800 | N-(1-deoxy-beta-D-fructopyranos-1-yl)-L-leucine | C12H23NO7 | (2S)-4-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylazaniumyl]pentanoate | InChI=1S/C12H23NO7/c1-6(2)3-7(11(17)18)13-5-12(19)10(16)9(15)8(14)4-20-12/h6-10,13-16,19H,3-5H2,1-2H3,(H,17,18)/t7-,8+,9+,10-,12+/m0/s1 | CC(C)C[C@@H](C(=O)[O-])[NH2+]C[C@@]1([C@H]([C@@H]([C@@H](CO1)O)O)O)O | ['N-(1-deoxy-beta-D-fructopyranos-1-yl)-L-leucine', 'N-(1-deoxy-beta-D-fructopyranos-1-yl)-L-leucine betaine'] |
169,492,801 | (2S)-4-methyl-2-[(E)-{[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylidene}amino]pentanoate | C12H20NO7- | (2S)-4-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylideneamino]pentanoate | InChI=1S/C12H21NO7/c1-6(2)3-7(11(17)18)13-5-12(19)10(16)9(15)8(14)4-20-12/h5-10,14-16,19H,3-4H2,1-2H3,(H,17,18)/p-1/t7-,8+,9+,10-,12+/m0/s1 | CC(C)C[C@@H](C(=O)[O-])N=C[C@@]1([C@H]([C@@H]([C@@H](CO1)O)O)O)O | ['(2S)-4-methyl-2-[(E)-{[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylidene}amino]pentanoate'] |
169,492,803 | (1-deoxy-D-fructos-1-yl)amine | C6H14NO5+ | [(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]azanium | InChI=1S/C6H13NO5/c7-1-3(9)5(11)6(12)4(10)2-8/h4-6,8,10-12H,1-2,7H2/p+1/t4-,5-,6-/m1/s1 | C([C@H]([C@H]([C@@H](C(=O)C[NH3+])O)O)O)O | ['(1-deoxy-D-fructos-1-yl)amine', '(1-deoxy-D-fructos-1-yl)amine(1+)'] |
169,492,804 | N(2)-(1-deoxy-beta-D-fructopyranos-1-yl)-L-lysine | C12H25N2O7+ | (2S)-6-azaniumyl-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylazaniumyl]hexanoate | InChI=1S/C12H24N2O7/c13-4-2-1-3-7(11(18)19)14-6-12(20)10(17)9(16)8(15)5-21-12/h7-10,14-17,20H,1-6,13H2,(H,18,19)/p+1/t7-,8+,9+,10-,12+/m0/s1 | C1[C@H]([C@H]([C@@H]([C@](O1)(C[NH2+][C@@H](CCCC[NH3+])C(=O)[O-])O)O)O)O | ['N(2)-(1-deoxy-beta-D-fructopyranos-1-yl)-L-lysine', 'N(2)-(1-deoxy-beta-D-fructopyranos-1-yl)-L-lysinium(1+)'] |
169,492,805 | N(6)-(1-deoxy-beta-D-fructopyranos-1-yl)-L-lysine | C12H25N2O7+ | (2S)-2-azaniumyl-6-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylazaniumyl]hexanoate | InChI=1S/C12H24N2O7/c13-7(11(18)19)3-1-2-4-14-6-12(20)10(17)9(16)8(15)5-21-12/h7-10,14-17,20H,1-6,13H2,(H,18,19)/p+1/t7-,8+,9+,10-,12+/m0/s1 | C1[C@H]([C@H]([C@@H]([C@](O1)(C[NH2+]CCCC[C@@H](C(=O)[O-])[NH3+])O)O)O)O | ['N(6)-(1-deoxy-beta-D-fructopyranos-1-yl)-L-lysine', 'N(6)-(1-deoxy-beta-D-fructopyranos-1-yl)-L-lysinium(1+)'] |
169,492,806 | N-(1-deoxy-beta-D-fructopyranos-1-yl)-L-6-aminohexanoate | C12H23NO7 | 6-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylazaniumyl]hexanoate | InChI=1S/C12H23NO7/c14-8-6-20-12(19,11(18)10(8)17)7-13-5-3-1-2-4-9(15)16/h8,10-11,13-14,17-19H,1-7H2,(H,15,16)/t8-,10-,11+,12-/m1/s1 | C1[C@H]([C@H]([C@@H]([C@](O1)(C[NH2+]CCCCCC(=O)[O-])O)O)O)O | ['N-(1-deoxy-beta-D-fructopyranos-1-yl)-L-6-aminohexanoate', 'N-(1-deoxy-beta-D-fructopyranos-1-yl)-L-6-aminohexanoate zwitterion'] |
169,492,808 | N-(4-aminobutylpyrrolinium) ion | C8H18N2+2 | 4-(3,4-dihydro-2H-pyrrol-1-ium-1-yl)butylazanium | InChI=1S/C8H17N2/c9-5-1-2-6-10-7-3-4-8-10/h7H,1-6,8-9H2/q+1/p+1 | C1CC=[N+](C1)CCCC[NH3+] | ['N-(4-aminobutylpyrrolinium) ion', 'N-(4-ammoniobutylpyrrolinium) ion(2+)'] |
169,492,809 | N-(4-oxobutylpyrrolinium) ion | C8H14NO+ | 4-(3,4-dihydro-2H-pyrrol-1-ium-1-yl)butanal | InChI=1S/C8H14NO/c10-8-4-3-7-9-5-1-2-6-9/h5,8H,1-4,6-7H2/q+1 | C1CC=[N+](C1)CCCC=O | ['N-(4-oxobutylpyrrolinium) ion'] |
169,492,810 | 2,3-di-(10Z-heptadecenoyl)-sn-glycerol | C37H68O5 | [(2R)-2-[(Z)-heptadec-10-enoyl]oxy-3-hydroxypropyl] (Z)-heptadec-10-enoate | InChI=1S/C37H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,35,38H,3-12,17-34H2,1-2H3/b15-13-,16-14-/t35-/m1/s1 | CCCCCC/C=C\CCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCC/C=C\CCCCCC | [] |
169,492,811 | 1,3-di-(10Z-heptadecenoyl)-glycerol | C37H68O5 | [3-[(Z)-heptadec-10-enoyl]oxy-2-hydroxypropyl] (Z)-heptadec-10-enoate | InChI=1S/C37H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(39)41-33-35(38)34-42-37(40)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,35,38H,3-12,17-34H2,1-2H3/b15-13-,16-14- | CCCCCC/C=C\CCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCC/C=C\CCCCCC | [] |
169,492,812 | Mangicdiene | C25H40 | (1S,2S,5S,6R,7S,10R,13S)-2,7,10,13-tetramethyl-7-(4-methylpent-3-enyl)tetracyclo[10.3.0.01,5.06,10]pentadec-11-ene | InChI=1S/C25H40/c1-17(2)8-7-12-23(5)14-15-24(6)16-21-18(3)11-13-25(21)19(4)9-10-20(25)22(23)24/h8,16,18-20,22H,7,9-15H2,1-6H3/t18-,19-,20-,22+,23-,24+,25-/m0/s1 | C[C@H]1CC[C@@]23C1=C[C@]4(CC[C@]([C@H]4[C@@H]2CC[C@@H]3C)(C)CCC=C(C)C)C | ['mangicdiene'] |
169,492,813 | Variecoltetraene | C25H40 | (1E,4E,8E)-4,8,11,14-tetramethyl-14-(4-methylpent-3-enyl)bicyclo[9.4.0]pentadeca-1,4,8-triene | InChI=1S/C25H40/c1-20(2)9-8-15-24(5)17-18-25(6)16-14-22(4)11-7-10-21(3)12-13-23(25)19-24/h9-10,13-14H,7-8,11-12,15-19H2,1-6H3/b21-10+,22-14+,23-13+ | C/C/1=C\CC\2(CCC(C/C2=C\C/C(=C/CC1)/C)(C)CCC=C(C)C)C | ['variecoltetraene'] |
169,492,814 | Fusaterpenol | C20H34O | (1R,2S,5R,6R,9R,10R,14R)-2,6,11,11,14-pentamethyltetracyclo[7.6.0.02,6.010,14]pentadecan-5-ol | InChI=1S/C20H34O/c1-17(2)10-11-18(3)12-14-13(16(17)18)6-8-20(5)15(21)7-9-19(14,20)4/h13-16,21H,6-12H2,1-5H3/t13-,14-,15-,16-,18-,19+,20+/m1/s1 | C[C@]12CCC([C@H]1[C@@H]3CC[C@]4([C@@H](CC[C@]4([C@@H]3C2)C)O)C)(C)C | ['fusaterpenol', '(3R,3aR,5aR,5bR,8aR,9aR,9bS)-3a,6,6,8a,9b-pentamethyltetradecahydro-1H-cyclopenta[b]-as-indacen-3-ol'] |
169,492,815 | (+)-somaliensene B | C25H40 | 1-methyl-4-[(5E,9E)-6,10,14-trimethylpentadeca-1,5,9,13-tetraen-2-yl]cyclohexene | InChI=1S/C25H40/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-24(6)25-18-16-23(5)17-19-25/h10,12,14,16,25H,6-9,11,13,15,17-19H2,1-5H3/b21-12+,22-14+ | CC1=CCC(CC1)C(=C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C | ['(+)-somaliensene B'] |
169,492,816 | Astropectenol B | C27H46O4 | 2,15-dimethyl-14-(6-methylheptan-2-yl)-10,11-dioxapentacyclo[10.5.2.02,7.09,18.015,19]nonadecane-5,12-diol | InChI=1S/C27H46O4/c1-16(2)7-6-8-17(3)21-15-27(29)24-23-20(10-12-26(21,24)5)25(4)11-9-19(28)13-18(25)14-22(23)30-31-27/h16-24,28-29H,6-15H2,1-5H3 | CC(C)CCCC(C)C1CC2(C3C1(CCC4C3C(CC5C4(CCC(C5)O)C)OO2)C)O | ['Astropectenol B'] |
169,492,817 | 5alpha-Cholesta-24-en-3beta,20beta-diol-23-one | C27H44O3 | (6S)-6-hydroxy-6-[(3S,10S,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-en-4-one | InChI=1S/C27H44O3/c1-17(2)14-20(29)16-27(5,30)24-9-8-22-21-7-6-18-15-19(28)10-12-25(18,3)23(21)11-13-26(22,24)4/h14,18-19,21-24,28,30H,6-13,15-16H2,1-5H3/t18?,19-,21?,22?,23?,24?,25-,26-,27-/m0/s1 | CC(=CC(=O)C[C@@](C)(C1CCC2[C@@]1(CCC3C2CCC4[C@@]3(CC[C@@H](C4)O)C)C)O)C | [] |
169,492,818 | (14xi)-8xi,17xi-Cholest-9(11)-ene-3beta,20-diol | C27H46O2 | (3S,10S,13S)-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol | InChI=1S/C27H46O2/c1-18(2)7-6-14-27(5,29)24-11-10-22-21-9-8-19-17-20(28)12-15-25(19,3)23(21)13-16-26(22,24)4/h13,18-22,24,28-29H,6-12,14-17H2,1-5H3/t19?,20-,21?,22?,24?,25-,26-,27-/m0/s1 | CC(C)CCC[C@@](C)(C1CCC2[C@@]1(CC=C3C2CCC4[C@@]3(CC[C@@H](C4)O)C)C)O | [] |
169,492,819 | 2-[2-[(2,4-difluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-N,N-dimethylpyrimidine-4-carboxamide | C19H18F2N6O | 2-[2-[(2,4-difluorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-N,N-dimethylpyrimidine-4-carboxamide | InChI=1S/C19H18F2N6O/c1-25(2)18(28)16-5-6-22-19(23-16)26-8-13-10-27(24-17(13)11-26)9-12-3-4-14(20)7-15(12)21/h3-7,10H,8-9,11H2,1-2H3 | CN(C)C(=O)C1=NC(=NC=C1)N2CC3=CN(N=C3C2)CC4=C(C=C(C=C4)F)F | ['2-[2-(2,4-difluorobenzyl)-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl]-N,N-dimethylpyrimidine-4-carboxamide'] |
169,492,820 | Subrutilane | C25H40 | (1S,2S,4R,5S,7R,8S,9S,11R,14S,17R,18S)-4,8,11,14-tetramethyl-17-propan-2-ylhexacyclo[9.7.0.02,9.04,8.05,7.014,18]octadecane | InChI=1S/C25H40/c1-14(2)15-7-8-22(3)9-10-23(4)13-19-16(21(23)20(15)22)12-24(5)17-11-18(17)25(19,24)6/h14-21H,7-13H2,1-6H3/t15-,16+,17+,18-,19+,20+,21+,22+,23-,24-,25-/m1/s1 | CC(C)[C@H]1CC[C@@]2([C@@H]1[C@@H]3[C@H]4C[C@@]5([C@H]6C[C@H]6[C@@]5([C@H]4C[C@]3(CC2)C)C)C)C | ['subrutilane'] |
169,492,821 | (9xi,14xi,25S)-cholestane-3beta,6alpha,8,15alpha,16beta,26-hexol | C27H48O6 | (3S,6S,8S,10S,13R,15R,16R,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15,16-pentol | InChI=1S/C27H48O6/c1-15(14-28)6-5-7-16(2)21-22(31)23(32)24-26(21,4)11-9-20-25(3)10-8-17(29)12-18(25)19(30)13-27(20,24)33/h15-24,28-33H,5-14H2,1-4H3/t15-,16+,17-,18?,19-,20?,21-,22+,23-,24?,25-,26+,27-/m0/s1 | C[C@@H](CCC[C@@H](C)[C@H]1[C@H]([C@@H](C2[C@@]1(CCC3[C@]2(C[C@@H](C4[C@@]3(CC[C@@H](C4)O)C)O)O)C)O)O)CO | [] |
169,492,822 | (9xi,14xi,25S)-cholestane-3beta,4beta,6alpha,7alpha,8,15alpha,16beta,26-octol | C27H48O8 | (3S,4R,6R,7R,8S,10S,13R,15R,16R,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,7,8,15,16-heptol | InChI=1S/C27H48O8/c1-13(12-28)6-5-7-14(2)17-20(31)22(33)23-26(17,4)11-9-16-25(3)10-8-15(29)19(30)18(25)21(32)24(34)27(16,23)35/h13-24,28-35H,5-12H2,1-4H3/t13-,14+,15-,16?,17-,18?,19-,20+,21+,22-,23?,24+,25+,26+,27-/m0/s1 | C[C@@H](CCC[C@@H](C)[C@H]1[C@H]([C@@H](C2[C@@]1(CCC3[C@]2([C@@H]([C@@H](C4[C@@]3(CC[C@@H]([C@@H]4O)O)C)O)O)O)C)O)O)CO | [] |
169,492,823 | (1R,3E,7E,11R,12S,15R)-4,12-dimethyl-15-prop-1-en-2-ylbicyclo[9.4.0]pentadeca-3,7-diene | C20H32 | (1R,3E,7E,11R,12S,15R)-4,12-dimethyl-15-prop-1-en-2-ylbicyclo[9.4.0]pentadeca-3,7-diene | InChI=1S/C20H32/c1-15(2)18-14-12-17(4)19-10-8-6-5-7-9-16(3)11-13-20(18)19/h5-6,11,17-20H,1,7-10,12-14H2,2-4H3/b6-5+,16-11+/t17-,18-,19+,20-/m0/s1 | C[C@H]1CC[C@H]([C@H]2[C@@H]1CC/C=C/CC/C(=C/C2)/C)C(=C)C | [] |
169,492,824 | (3R,3aR,5aS)-3a,5a,9-trimethyl-3-propan-2-yl-1,2,3,4,5,6,7,8-octahydrobenzo[f]azulene | C20H32 | (3R,3aR,5aS)-3a,5a,9-trimethyl-3-propan-2-yl-1,2,3,4,5,6,7,8-octahydrobenzo[f]azulene | InChI=1S/C20H32/c1-14(2)17-9-8-16-13-18-15(3)7-6-10-19(18,4)11-12-20(16,17)5/h13-14,17H,6-12H2,1-5H3/t17-,19+,20+/m1/s1 | CC1=C2C=C3CC[C@@H]([C@]3(CC[C@@]2(CCC1)C)C)C(C)C | [] |
169,492,825 | (4R,7R)-2,2,4-trimethyl-7-prop-1-en-2-yl-1,3,4,5,6,7-hexahydroindene | C15H24 | (4R,7R)-2,2,4-trimethyl-7-prop-1-en-2-yl-1,3,4,5,6,7-hexahydroindene | InChI=1S/C15H24/c1-10(2)12-7-6-11(3)13-8-15(4,5)9-14(12)13/h11-12H,1,6-9H2,2-5H3/t11-,12-/m1/s1 | C[C@@H]1CC[C@@H](C2=C1CC(C2)(C)C)C(=C)C | [] |
169,492,826 | (1S)-8-methyl-4-methylidene-1-propan-2-ylspiro[4.5]dec-8-ene | C15H24 | (1S)-8-methyl-4-methylidene-1-propan-2-ylspiro[4.5]dec-8-ene | InChI=1S/C15H24/c1-11(2)14-6-5-13(4)15(14)9-7-12(3)8-10-15/h7,11,14H,4-6,8-10H2,1-3H3/t14-,15?/m0/s1 | CC1=CCC2(CC1)[C@@H](CCC2=C)C(C)C | [] |
169,492,827 | (1R,4R,4aS,8aS)-1,6-dimethyl-4-propan-2-yl-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-ol | C15H26O | (1R,4R,4aS,8aS)-1,6-dimethyl-4-propan-2-yl-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-ol | InChI=1S/C15H26O/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13,14)16/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14+,15+/m1/s1 | C[C@@H]1CC[C@@H]([C@@]2([C@H]1CCC(=C2)C)O)C(C)C | [] |
169,492,828 | 9-(Acyloxy)-octadecanoate | C19H35O4- | 9-formyloxyoctadecanoate | InChI=1S/C19H36O4/c1-2-3-4-5-6-8-11-14-18(23-17-20)15-12-9-7-10-13-16-19(21)22/h17-18H,2-16H2,1H3,(H,21,22)/p-1 | CCCCCCCCCC(CCCCCCCC(=O)[O-])OC=O | ['9-(acyloxy)-octadecanoate', '9-(acyloxy)-stearate(1-)', 'acyl-9-hydroxystearate ester(1-)'] |
169,492,830 | 2'3'-cyclic di-UMP(2-) | C18H20N4O16P2-2 | 1-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(2,4-dioxopyrimidin-1-yl)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]pyrimidine-2,4-dione | InChI=1S/C18H22N4O16P2/c23-9-1-3-21(17(27)19-9)15-12(26)13-8(36-15)6-34-40(31,32)38-14-11(25)7(5-33-39(29,30)37-13)35-16(14)22-4-2-10(24)20-18(22)28/h1-4,7-8,11-16,25-26H,5-6H2,(H,29,30)(H,31,32)(H,19,23,27)(H,20,24,28)/p-2/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1 | C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)OP(=O)(OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CC(=O)NC5=O)O)OP(=O)(O1)[O-])[O-])O | ["2',3'-c-di-UMP", "2'3'-cUU", "2'3'-cyclic di-UMP(2-)"] |
169,492,832 | Gadusol(1-) | C8H11O6- | (5R,6S)-5,6-dihydroxy-5-(hydroxymethyl)-2-methoxy-3-oxocyclohexen-1-olate | InChI=1S/C8H12O6/c1-14-6-4(10)2-8(13,3-9)7(12)5(6)11/h7,9,11-13H,2-3H2,1H3/p-1/t7-,8+/m0/s1 | COC1=C([C@@H]([C@@](CC1=O)(CO)O)O)[O-] | ['gadusol(1-)'] |
169,492,833 | Demethylgadusol | C7H9O6- | (3R,4R)-2,3,4-trihydroxy-4-(hydroxymethyl)-6-oxocyclohexen-1-olate | InChI=1S/C7H10O6/c8-2-7(13)1-3(9)4(10)5(11)6(7)12/h6,8,10-13H,1-2H2/p-1/t6-,7+/m0/s1 | C1C(=O)C(=C([C@@H]([C@@]1(CO)O)O)O)[O-] | ['demethylgadusol', 'demethylgadusol(1-)'] |
169,492,834 | (S)-3-hydroxy-2-oxobutanoate | C4H5O4- | (3S)-3-hydroxy-2-oxobutanoate | InChI=1S/C4H6O4/c1-2(5)3(6)4(7)8/h2,5H,1H3,(H,7,8)/p-1/t2-/m0/s1 | C[C@@H](C(=O)C(=O)[O-])O | ['(S)-3-hydroxy-2-oxobutanoate', '(3S)-3-hydroxy-2-oxobutanoate'] |
169,492,835 | (R)-3-hydroxy-2-oxobutanoate | C4H5O4- | (3R)-3-hydroxy-2-oxobutanoate | InChI=1S/C4H6O4/c1-2(5)3(6)4(7)8/h2,5H,1H3,(H,7,8)/p-1/t2-/m1/s1 | C[C@H](C(=O)C(=O)[O-])O | ['(R)-3-hydroxy-2-oxobutanoate', '(3R)-3-hydroxy-2-oxobutanoate'] |
169,492,836 | (2E)-alpha-Cericerene | C25H40 | (1E,5E,9E,12R)-1,5,9-trimethyl-12-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclotetradeca-1,5,9-triene | InChI=1S/C25H40/c1-20(2)10-7-15-24(6)25-18-16-22(4)13-8-11-21(3)12-9-14-23(5)17-19-25/h10-11,14-16,25H,7-9,12-13,17-19H2,1-6H3/b21-11+,22-16+,23-14+,24-15+/t25-/m0/s1 | C/C/1=C\CC/C(=C/C[C@@H](CC/C(=C/CC1)/C)/C(=C/CC=C(C)C)/C)/C | ['(2E)-alpha-Cericerene', '(R,2E)-alpha-cericerene'] |
169,492,837 | 5,5-dioxo-N-(1-phenylpyrazol-3-yl)-4H-[1,2,4]triazolo[5,1-c][1,2,4]benzothiadiazine-7-carboxamide | C18H13N7O3S | 5,5-dioxo-N-(1-phenylpyrazol-3-yl)-4H-[1,2,4]triazolo[5,1-c][1,2,4]benzothiadiazine-7-carboxamide | InChI=1S/C18H13N7O3S/c26-17(21-16-8-9-24(22-16)13-4-2-1-3-5-13)12-6-7-14-15(10-12)29(27,28)23-18-19-11-20-25(14)18/h1-11H,(H,19,20,23)(H,21,22,26) | C1=CC=C(C=C1)N2C=CC(=N2)NC(=O)C3=CC4=C(C=C3)N5C(=NC=N5)NS4(=O)=O | [] |
169,492,838 | Methyldehydrofosmidomycin zwitterion | C4H10NO3P | hydroxy-[(E)-3-(methylazaniumyl)prop-1-enyl]phosphinate | InChI=1S/C4H10NO3P/c1-5-3-2-4-9(6,7)8/h2,4-5H,3H2,1H3,(H2,6,7,8)/b4-2+ | C[NH2+]C/C=C/P(=O)(O)[O-] | ['methyldehydrofosmidomycin', 'methyldehydrofosmidomycin zwitterion'] |
169,492,839 | 2-(Trimethylamino)-vinylphosphonate | C5H12NO3P | hydroxy-[(E)-2-(trimethylazaniumyl)ethenyl]phosphinate | InChI=1S/C5H12NO3P/c1-6(2,3)4-5-10(7,8)9/h4-5H,1-3H3,(H-,7,8,9)/b5-4+ | C[N+](C)(C)/C=C/P(=O)(O)[O-] | ['2-(trimethylamino)-vinylphosphonate', '2-(trimethylamino)-vinylphosphonate zwitterion'] |
169,492,841 | 2',3'-cUAMP | C19H21N7O14P2-2 | 1-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione | InChI=1S/C19H23N7O14P2/c20-15-10-16(22-5-21-15)26(6-23-10)17-12(29)13-8(38-17)4-36-42(33,34)40-14-11(28)7(3-35-41(31,32)39-13)37-18(14)25-2-1-9(27)24-19(25)30/h1-2,5-8,11-14,17-18,28-29H,3-4H2,(H,31,32)(H,33,34)(H2,20,21,22)(H,24,27,30)/p-2/t7-,8-,11-,12-,13-,14-,17-,18-/m1/s1 | C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)OP(=O)(OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)OP(=O)(O1)[O-])[O-])O | ["2',3'-cUAMP", "2'3'-cUAMP(2-)", "2'-5'/3'-5' cyclic UMP-AMP"] |
169,492,842 | [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate | C20H24N10O11P- | [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate | InChI=1S/C20H25N10O11P/c21-14-8-15(24-3-23-14)29(4-25-8)18-12(34)10(32)7(40-18)2-38-42(36,37)41-13-11(33)6(1-31)39-19(13)30-5-26-9-16(30)27-20(22)28-17(9)35/h3-7,10-13,18-19,31-34H,1-2H2,(H,36,37)(H2,21,23,24)(H3,22,27,28,35)/p-1/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1 | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])O[C@@H]4[C@@H]([C@H](O[C@H]4N5C=NC6=C5N=C(NC6=O)N)CO)O)O)O)N | ["5'-GpA(2'-5')", "5'-GpA(2'-5')(1-)"] |
169,492,843 | 1-(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-6-yl)propan-1-one | C16H16N2O2 | 1-(7-methoxy-1-methyl-9H-pyrido[3,4-b]indol-6-yl)propan-1-one | InChI=1S/C16H16N2O2/c1-4-14(19)12-7-11-10-5-6-17-9(2)16(10)18-13(11)8-15(12)20-3/h5-8,18H,4H2,1-3H3 | CCC(=O)C1=C(C=C2C(=C1)C3=C(N2)C(=NC=C3)C)OC | [] |
169,492,844 | Bilirubin IXbeta | C33H34N4O6-2 | 3-[(2Z)-2-[[3-(2-carboxylatoethyl)-5-[[4-ethenyl-5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methyl-5-oxopyrrol-3-yl]propanoate | InChI=1S/C33H36N4O6/c1-7-20-16(3)24(34-27(20)14-26-17(4)21(8-2)33(43)36-26)13-25-18(5)22(9-11-30(38)39)28(35-25)15-29-23(10-12-31(40)41)19(6)32(42)37-29/h7-8,14-15,34-35H,1-2,9-13H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2/b26-14-,29-15- | CC1=C(/C(=C/C2=C(C(=C(N2)CC3=C(C(=C(N3)/C=C\4/C(=C(C(=O)N4)C=C)C)C=C)C)C)CCC(=O)[O-])/NC1=O)CCC(=O)[O-] | ['Bilirubin IXbeta', 'bilirubin IXbeta(2-)'] |
169,492,845 | Trypsin Inhibitor (soybean) | C284H432N84O79S7 | (3R)-4-[[(2S)-1-[[(1R,2aR,4R,5aR,8aR,11aR,13R,14aR,16S,17aR,19S,20aS,25S,26aS,29aS,31S,32aS,34S,35aS,37R,38aS,41aS,42R,44aS,45R,47aR,48S,50aS,51R,53aS,54R,56aR,57S,59aR,60S,62aS,63S,66S,69S,72S,75S,78S,81S,84S,87S,90S,93R)-29a,62a,69,84-tetrakis(4-aminobutyl)-35a,75,78-tris(2-amino-2-oxoethyl)-14a-(3-amino-3-oxopropyl)-8a,41a,72-tribenzyl-50a-[(2S)-butan-2-yl]-53a-[(2R)-butan-2-yl]-47a,48,56a,81,90-pentakis(3-carbamimidamidopropyl)-31,60-bis(2-carboxyethyl)-42-[[2-[[2-[[(1R)-1-carboxyethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-57-(carboxymethyl)-11a,45-bis[(1R)-1-hydroxyethyl]-13-[(1S)-1-hydroxyethyl]-66-(hydroxymethyl)-2a,16,38a,44a-tetrakis[(4-hydroxyphenyl)methyl]-26a,32a,59a,63,87-pentamethyl-20a,34-bis(2-methylpropyl)-51-(2-methylsulfanylethyl)-1a,3,4a,7a,9,10a,12,13a,15,16a,18,19a,22a,24,25a,28a,30,31a,33,34a,36,37a,40a,43a,44,46a,47,49a,50,52a,53,55a,56,58a,59,61a,62,64a,65,68,71,74,77,80,83,86,89,92,95,98-pentacontaoxo-5a-propan-2-yl-39,40,66a,67a,70a,71a-hexathia-a,2,3a,6a,8,9a,11,12a,14,15a,17,18a,21a,23,24a,27a,29,30a,32,33a,35,36a,39a,42a,43,45a,46,48a,49,51a,52,54a,55,57a,58,60a,61,63a,64,67,70,73,76,79,82,85,88,91,94,97-pentacontazahexacyclo[91.71.4.454,117.04,8.019,23.025,29]doheptacontahectan-37-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid | InChI=1S/C284H432N84O79S7/c1-21-144(9)222-271(439)337-174(68-46-105-309-282(300)301)239(407)340-187(120-160-77-85-164(374)86-78-160)251(419)341-185(116-156-55-29-24-30-56-156)250(418)342-188(121-161-79-87-165(375)88-80-161)252(420)346-191(123-208(291)378)246(414)322-149(14)230(398)326-168(62-35-39-98-285)234(402)319-146(11)227(395)314-132-215(385)324-181(113-141(3)4)247(415)354-199-137-452-453-138-200-263(431)336-179(97-112-448-20)242(410)331-176(70-48-107-311-284(304)305)244(412)363-226(154(19)372)274(442)358-197(233(401)316-129-212(382)312-130-213(383)318-151(16)278(446)447)135-449-451-139-201(355-253(421)186(117-157-57-31-25-32-58-157)344-256(424)195(127-220(393)394)350-267(435)204-72-50-109-366(204)275(443)167(289)61-43-102-306-279(294)295)265(433)339-182(114-142(5)6)248(416)338-180(93-96-218(389)390)276(444)368-111-52-74-206(368)277(445)367-110-51-73-205(367)268(436)349-189(122-162-81-89-166(376)90-82-162)259(427)362-224(152(17)370)269(437)317-133-216(386)365-108-49-71-203(365)266(434)357-202(264(432)333-169(63-36-40-99-286)235(403)320-148(13)229(397)328-175(69-47-106-310-283(302)303)243(411)360-223(145(10)22-2)272(440)361-222)140-454-450-136-198(325-214(384)131-313-211(381)128-315-232(400)183(119-159-75-83-163(373)84-76-159)351-270(438)221(143(7)8)359-258(426)190(118-158-59-33-26-34-60-158)352-273(441)225(153(18)371)364-245(413)177(335-262(199)430)91-94-207(290)377)261(429)334-172(66-44-103-307-280(296)297)236(404)321-147(12)228(396)327-170(64-37-41-100-287)237(405)330-173(67-45-104-308-281(298)299)238(406)345-192(124-209(292)379)255(423)347-193(125-210(293)380)254(422)343-184(115-155-53-27-23-28-54-155)249(417)332-171(65-38-42-101-288)240(408)353-196(134-369)260(428)323-150(15)231(399)329-178(92-95-217(387)388)241(409)348-194(126-219(391)392)257(425)356-200/h23-34,53-60,75-90,141-154,167-206,221-226,369-376H,21-22,35-52,61-74,91-140,285-289H2,1-20H3,(H2,290,377)(H2,291,378)(H2,292,379)(H2,293,380)(H,312,382)(H,313,381)(H,314,395)(H,315,400)(H,316,401)(H,317,437)(H,318,383)(H,319,402)(H,320,403)(H,321,404)(H,322,414)(H,323,428)(H,324,385)(H,325,384)(H,326,398)(H,327,396)(H,328,397)(H,329,399)(H,330,405)(H,331,410)(H,332,417)(H,333,432)(H,334,429)(H,335,430)(H,336,431)(H,337,439)(H,338,416)(H,339,433)(H,340,407)(H,341,419)(H,342,418)(H,343,422)(H,344,424)(H,345,406)(H,346,420)(H,347,423)(H,348,409)(H,349,436)(H,350,435)(H,351,438)(H,352,441)(H,353,408)(H,354,415)(H,355,421)(H,356,425)(H,357,434)(H,358,442)(H,359,426)(H,360,411)(H,361,440)(H,362,427)(H,363,412)(H,364,413)(H,387,388)(H,389,390)(H,391,392)(H,393,394)(H,446,447)(H4,294,295,306)(H4,296,297,307)(H4,298,299,308)(H4,300,301,309)(H4,302,303,310)(H4,304,305,311)/t144-,145+,146-,147-,148+,149-,150-,151+,152-,153+,154+,167-,168-,169-,170-,171-,172-,173-,174+,175+,176-,177+,178-,179+,180-,181-,182-,183+,184-,185-,186-,187-,188-,189-,190+,191-,192-,193-,194-,195+,196-,197-,198-,199-,200-,201-,202-,203+,204-,205-,206-,221+,222-,223-,224+,225+,226+/m0/s1 | CC[C@@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N5CCC[C@H]5C(=O)N[C@H](C(=O)N[C@@H](C(=O)NCC(=O)N6CCC[C@@H]6C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3)CC(=O)O)CCC(=O)O)C)CO)CCCCN)CC7=CC=CC=C7)CC(=O)N)CC(=O)N)CCCNC(=N)N)CCCCN)C)CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC2=O)CCC(=O)N)[C@@H](C)O)CC8=CC=CC=C8)C(C)C)CC9=CC=C(C=C9)O)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N1)CCCNC(=N)N)C)CCCCN)[C@H](C)O)CC1=CC=C(C=C1)O)CCC(=O)O)CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)N)C(=O)NCC(=O)NCC(=O)N[C@H](C)C(=O)O)[C@@H](C)O)CCCNC(=N)N)CCSC)CC(C)C)C)CCCCN)C)CC(=O)N)CC1=CC=C(C=C1)O)CC1=CC=CC=C1)CC1=CC=C(C=C1)O)CCCNC(=N)N)[C@@H](C)CC | ['Trypsin inhibitor', 'APROTININ', 'Trypsin Inhibitor (soybean)'] |
169,543,674 | (1R,5S,13R)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione;(1R,5S,13R)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione | C15H18O7.C15H16O6 | (1R,5S,13R)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione;(1R,5S,13R)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione | InChI=1S/C15H18O7.C15H16O6/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9;1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h5-9,18-19H,4H2,1-3H3;6-10,18H,1,4H2,2-3H3/t5?,6?,7?,8?,9?,13-,14-,15+;6?,7?,8?,9?,10?,13-,14-,15+/m11/s1 | CC(=C)C1C2C3[C@@]4([C@](C1C(=O)O2)(CC5[C@]4(O5)C(=O)O3)O)C.C[C@@]12C3C4C(C([C@@]1(CC5[C@]2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O | ['Cocculin', 'PICROTOXIN'] |
169,544,270 | (2R,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol iron | C12H22FeO11 | 2-[(2S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;iron | InChI=1S/C12H22O11.Fe/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12;/h4-11,13-20H,1-3H2;/t4?,5?,6?,7?,8?,9?,10?,11?,12-;/m0./s1 | C(C1C(C(C(C(O1)O[C@]2(C(C(C(O2)CO)O)O)CO)O)O)O)O.[Fe] | [] |
169,553,223 | Ritlecitinib cation | C15H20N5O+ | 1-[(2S,5R)-2-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-3-ium-4-ylamino)piperidin-1-yl]prop-2-en-1-one | InChI=1S/C15H19N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19)/p+1/t10-,11+/m0/s1 | C[C@H]1CC[C@H](CN1C(=O)C=C)NC2=C3C=CNC3=NC=[NH+]2 | ['ritlecitinib cation', 'ritlecitinib(1+)', '4-{[(3R,6S)-6-methyl-1-(prop-2-enoyl)piperidin-3-yl]amino}-7H-pyrrolo[2,3-d]pyrimidin-3-ium'] |
169,553,224 | Nirogacestat dication | C27H43F2N5O+2 | [(2S)-6,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl]-[(2S)-1-[[1-[1-(2,2-dimethylpropylazaniumyl)-2-methylpropan-2-yl]imidazol-4-yl]amino]-1-oxopentan-2-yl]azanium | InChI=1S/C27H41F2N5O/c1-7-8-23(32-20-10-9-18-11-19(28)12-22(29)21(18)13-20)25(35)33-24-14-34(17-31-24)27(5,6)16-30-15-26(2,3)4/h11-12,14,17,20,23,30,32H,7-10,13,15-16H2,1-6H3,(H,33,35)/p+2/t20-,23-/m0/s1 | CCC[C@@H](C(=O)NC1=CN(C=N1)C(C)(C)C[NH2+]CC(C)(C)C)[NH2+][C@H]2CCC3=C(C2)C(=CC(=C3)F)F | ['nirogacestat(2+)', 'nirogacestat dication'] |
169,553,225 | CMP-5'-(3-amino-3-carboxypropyl)phosphonate | C13H20N4O12P2-2 | 4-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]-2-azaniumylbutanoate | InChI=1S/C13H22N4O12P2/c14-6(12(20)21)2-4-30(23,24)29-31(25,26)27-5-7-9(18)10(19)11(28-7)17-3-1-8(15)16-13(17)22/h1,3,6-7,9-11,18-19H,2,4-5,14H2,(H,20,21)(H,23,24)(H,25,26)(H2,15,16,22)/p-2/t6?,7-,9-,10-,11-/m1/s1 | C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(CCC(C(=O)[O-])[NH3+])[O-])O)O | ["CMP-5'-(3-amino-3-carboxypropyl)phosphonate", "CMP-5'-(3-amino-3-carboxypropyl)phosphonate(2-)"] |
169,553,227 | a lysoGb3 | C21H40NO17+ | [(2R)-1-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxypropan-2-yl]azanium | InChI=1S/C21H39NO17/c22-6(1-23)5-34-19-15(32)12(29)17(8(3-25)36-19)39-21-16(33)13(30)18(9(4-26)37-21)38-20-14(31)11(28)10(27)7(2-24)35-20/h6-21,23-33H,1-5,22H2/p+1/t6-,7-,8-,9-,10+,11+,12-,13-,14-,15-,16-,17-,18+,19-,20-,21+/m1/s1 | C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)OC[C@@H](CO)[NH3+])CO)CO)O)O)O)O | ['a lysoGb3', "alpha-D-Gal-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc-(1->1')-SPB", "alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1')-lysoceramide", 'alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylsphingoid base'] |
169,553,229 | GlcSPB | C9H20NO7+ | [(2R)-1-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]azanium | InChI=1S/C9H19NO7/c10-4(1-11)3-16-9-8(15)7(14)6(13)5(2-12)17-9/h4-9,11-15H,1-3,10H2/p+1/t4-,5-,6-,7+,8-,9-/m1/s1 | C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H](CO)[NH3+])O)O)O)O | ['GlcSPB', 'beta-D-glucosylsphingoid base', "a beta-D-glucosyll-(1<->1')-sphingoid base"] |
169,553,231 | (2S,3S)-3-(phosphonomethyl)malate | C5H6O8P-3 | (2S,3S)-2-hydroxy-3-[[hydroxy(oxido)phosphoryl]methyl]butanedioate | InChI=1S/C5H9O8P/c6-3(5(9)10)2(4(7)8)1-14(11,12)13/h2-3,6H,1H2,(H,7,8)(H,9,10)(H2,11,12,13)/p-3/t2-,3-/m0/s1 | C([C@@H]([C@@H](C(=O)[O-])O)C(=O)[O-])P(=O)(O)[O-] | ['(2S,3S)-3-(phosphonomethyl)malate', '(2S,3S)-3-(phosphonomethyl)malate(3-)'] |
169,553,233 | alpha-D-galactosyl-D-galactosyl-D-glucosylsphingosine | C36H68NO17+ | [(E,2S,3R)-1-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]azanium | InChI=1S/C36H67NO17/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(41)20(37)19-49-34-30(47)27(44)32(23(17-39)51-34)54-36-31(48)28(45)33(24(18-40)52-36)53-35-29(46)26(43)25(42)22(16-38)50-35/h14-15,20-36,38-48H,2-13,16-19,37H2,1H3/p+1/b15-14+/t20-,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31+,32+,33-,34+,35+,36-/m0/s1 | CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O)[NH3+])O | ['alpha-D-galactosyl-D-galactosyl-D-glucosylsphingosine', "alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->1')-spnhing-4-enine"] |
169,553,234 | IC-asc-C6 anion | C21H26NO7- | (5R)-5-[(2R,3R,5R,6S)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxyhexanoate | InChI=1S/C21H27NO7/c1-12(6-5-9-19(24)25)27-21-17(23)10-18(13(2)28-21)29-20(26)15-11-22-16-8-4-3-7-14(15)16/h3-4,7-8,11-13,17-18,21-23H,5-6,9-10H2,1-2H3,(H,24,25)/p-1/t12-,13+,17-,18-,21-/m1/s1 | C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCC(=O)[O-])O)OC(=O)C2=CNC3=CC=CC=C32 | ['IC-asc-C6 anion', 'IC-asc-C6(1-)', '(5R)-5-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-alpha-L-arabino-hexopyranosyl]oxy}hexanoate'] |
169,553,235 | (5'S,6'S)-C-glycyluridine | C11H15N3O8 | (2S,3S)-2-azaniumyl-3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-3-hydroxypropanoate | InChI=1S/C11H15N3O8/c12-4(10(19)20)5(16)8-6(17)7(18)9(22-8)14-2-1-3(15)13-11(14)21/h1-2,4-9,16-18H,12H2,(H,19,20)(H,13,15,21)/t4-,5-,6-,7+,8+,9+/m0/s1 | C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)[C@H]([C@@H](C(=O)[O-])[NH3+])O)O)O | ["(5'S,6'S)-C-glycyluridine", "(5'S,6'S)-C-glycyluridine zwitterion"] |
169,553,236 | S-disulfanyl-L-cysteine | C3H7NO2S3 | (2R)-2-azaniumyl-3-(trisulfanyl)propanoate | InChI=1S/C3H7NO2S3/c4-2(3(5)6)1-8-9-7/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 | C([C@@H](C(=O)[O-])[NH3+])SSS | ['S-disulfanyl-L-cysteine', '3-trisulfanyl-L-alanine zwitterion'] |
169,553,237 | 15,20-Dhete(1-) | C20H31O4- | (5Z,8Z,11Z,13E)-15,20-dihydroxyicosa-5,8,11,13-tetraenoate | InChI=1S/C20H32O4/c21-18-14-10-12-16-19(22)15-11-8-6-4-2-1-3-5-7-9-13-17-20(23)24/h1-2,5-8,11,15,19,21-22H,3-4,9-10,12-14,16-18H2,(H,23,24)/p-1/b2-1-,7-5-,8-6-,15-11+ | C(CCC(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)[O-])O)CCO | [] |
169,553,383 | H-Cys(1)-DL-Phe-Phe-Gln-DL-Asn-DL-Cys(1)-Pro-Lys-Gly-NH2 | C46H65N13O11S2 | (2S)-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]-1-[(10S,13S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13,16-dibenzyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide | InChI=1S/C46H65N13O11S2/c47-18-8-7-14-29(40(64)52-23-38(51)62)54-45(69)35-15-9-19-59(35)46(70)34-25-72-71-24-28(48)39(63)55-31(20-26-10-3-1-4-11-26)43(67)56-32(21-27-12-5-2-6-13-27)42(66)53-30(16-17-36(49)60)41(65)57-33(22-37(50)61)44(68)58-34/h1-6,10-13,28-35H,7-9,14-25,47-48H2,(H2,49,60)(H2,50,61)(H2,51,62)(H,52,64)(H,53,66)(H,54,69)(H,55,63)(H,56,67)(H,57,65)(H,58,68)/t28-,29-,30-,31?,32-,33?,34?,35-/m0/s1 | C1C[C@H](N(C1)C(=O)C2CSSC[C@@H](C(=O)NC(C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=CC=C4)N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N | ['FELYPRESSIN'] |
170,836,395 | 2,2,2-trideuterio-1-[4-[4-[[(2R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone | C26H28Cl2N4O4 | 2,2,2-trideuterio-1-[4-[4-[[(2R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone | InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23?,26-/m0/s1/i1D3 | [2H]C([2H])([2H])C(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3CO[C@](O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl | ['ketoconazole'] |
170,843,601 | CID 170843601 | F6O2Sb | null | InChI=1S/6FH.O2.Sb/c;;;;;;1-2;/h6*1H;;/q;;;;;;+1;+5/p-6 | O=[O+].[F-].[F-].[F-].[F-].[F-].[F-].[Sb+5] | ['OIJHYTXGQPPZNY-UHFFFAOYSA-H'] |
170,854,953 | H-His-Gly-Glu-Gly-Thr-Phe-Ser-Ser-D-Glu-Leu-Ala-aThr-Ile-Leu-Asp-Ala-Leu-Ala-Ala-Arg-Asp-Phe-Ile-Ala-Trp-Leu-Ile-Ala-Thr-Lys-Ile-Thr-Asp-Lys-Lys-Lys-Lys-Lys-Lys-NH2 | C197H325N53O55 | (4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-6-amino-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid | InChI=1S/C197H325N53O55/c1-27-102(13)152(190(299)220-111(22)166(275)248-157(113(24)254)194(303)230-129(66-45-52-78-204)176(285)244-155(105(16)30-4)192(301)250-158(114(25)255)195(304)240-142(90-151(267)268)183(292)228-128(65-44-51-77-203)173(282)227-127(64-43-50-76-202)172(281)226-126(63-42-49-75-201)171(280)225-125(62-41-48-74-200)170(279)224-124(61-40-47-73-199)169(278)222-123(160(206)269)60-39-46-72-198)245-185(294)136(83-101(11)12)234-182(291)139(86-118-91-211-122-59-38-37-58-120(118)122)232-164(273)109(20)219-189(298)153(103(14)28-2)246-186(295)138(85-117-56-35-32-36-57-117)235-184(293)141(89-150(265)266)236-174(283)130(67-53-79-210-197(207)208)223-162(271)107(18)215-161(270)106(17)216-177(286)133(80-98(5)6)231-163(272)108(19)217-179(288)140(88-149(263)264)237-180(289)135(82-100(9)10)238-191(300)154(104(15)29-3)247-196(305)159(115(26)256)249-165(274)110(21)218-178(287)134(81-99(7)8)233-175(284)132(69-71-148(261)262)229-187(296)143(95-251)242-188(297)144(96-252)241-181(290)137(84-116-54-33-31-34-55-116)239-193(302)156(112(23)253)243-146(258)94-213-168(277)131(68-70-147(259)260)221-145(257)93-212-167(276)121(205)87-119-92-209-97-214-119/h31-38,54-59,91-92,97-115,121,123-144,152-159,211,251-256H,27-30,39-53,60-90,93-96,198-205H2,1-26H3,(H2,206,269)(H,209,214)(H,212,276)(H,213,277)(H,215,270)(H,216,286)(H,217,288)(H,218,287)(H,219,298)(H,220,299)(H,221,257)(H,222,278)(H,223,271)(H,224,279)(H,225,280)(H,226,281)(H,227,282)(H,228,292)(H,229,296)(H,230,303)(H,231,272)(H,232,273)(H,233,284)(H,234,291)(H,235,293)(H,236,283)(H,237,289)(H,238,300)(H,239,302)(H,240,304)(H,241,290)(H,242,297)(H,243,258)(H,244,285)(H,245,294)(H,246,295)(H,247,305)(H,248,275)(H,249,274)(H,250,301)(H,259,260)(H,261,262)(H,263,264)(H,265,266)(H,267,268)(H4,207,208,210)/t102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112+,113+,114+,115-,121-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132+,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,152-,153-,154-,155-,156-,157-,158-,159-/m0/s1 | CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC5=CNC=N5)N | ['Glepaglutide'] |
170,907,418 | Streptomycin sulfate salt | C42H84N14O36S3 | 2-[(1R,2S,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine;2-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine;sulfuric acid | InChI=1S/2C21H39N7O12.3H2O4S/c2*1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35;3*1-5(2,3)4/h2*4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28);3*(H2,1,2,3,4)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+;5-,6-,7+,8-,9-,10-,11-,12-,13-,14+,15+,16-,17-,18-,21+;;;/m00.../s1 | C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(C=O)O.C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(C=O)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O | ['Streptomycin sulfate salt'] |
170,908,028 | C284H432N84O79S7 | C284H432N84O79S7 | (3R)-4-[[(2S)-1-[[(1R,2aR,4R,5aS,8aR,13R,14aS,16R,17aS,19S,20aR,25R,26aR,29aS,31R,32aR,34S,35aS,37S,38aR,41aS,42S,44aR,47aR,50aR,51R,53aS,54S,56aS,57S,59aR,60R,62aS,63S,66R,69S,72R,75S,78R,81S,84R,87R,90S)-29a,62a,69,84-tetrakis(4-aminobutyl)-35a,75,78-tris(2-amino-2-oxoethyl)-14a-(3-amino-3-oxopropyl)-8a,41a,72-tribenzyl-50a-[(2R)-butan-2-yl]-53a-[(2S)-butan-2-yl]-47a,48,56a,81,90-pentakis(3-carbamimidamidopropyl)-31,60-bis(2-carboxyethyl)-42-[[2-[[2-[[(1R)-1-carboxyethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamoyl]-57-(carboxymethyl)-11a,45-bis[(1R)-1-hydroxyethyl]-13-[(1S)-1-hydroxyethyl]-66-(hydroxymethyl)-2a,16,38a,44a-tetrakis[(4-hydroxyphenyl)methyl]-26a,32a,59a,63,87-pentamethyl-20a,34-bis(2-methylpropyl)-51-(2-methylsulfanylethyl)-1a,3,4a,7a,9,10a,12,13a,15,16a,18,19a,22a,24,25a,28a,30,31a,33,34a,36,37a,40a,43a,44,46a,47,49a,50,52a,53,55a,56,58a,59,61a,62,64a,65,68,71,74,77,80,83,86,89,92,95,98-pentacontaoxo-5a-propan-2-yl-39,40,66a,67a,70a,71a-hexathia-a,2,3a,6a,8,9a,11,12a,14,15a,17,18a,21a,23,24a,27a,29,30a,32,33a,35,36a,39a,42a,43,45a,46,48a,49,51a,52,54a,55,57a,58,60a,61,63a,64,67,70,73,76,79,82,85,88,91,94,97-pentacontazahexacyclo[91.71.4.454,117.04,8.019,23.025,29]doheptacontahectan-37-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-1-[(2R)-2-amino-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid | InChI=1S/C284H432N84O79S7/c1-21-144(9)222-271(439)337-174(68-46-105-309-282(300)301)239(407)340-187(120-160-77-85-164(374)86-78-160)251(419)341-185(116-156-55-29-24-30-56-156)250(418)342-188(121-161-79-87-165(375)88-80-161)252(420)346-191(123-208(291)378)246(414)322-149(14)230(398)326-168(62-35-39-98-285)234(402)319-146(11)227(395)314-132-215(385)324-181(113-141(3)4)247(415)354-199-137-452-453-138-200-263(431)336-179(97-112-448-20)242(410)331-176(70-48-107-311-284(304)305)244(412)363-226(154(19)372)274(442)358-197(233(401)316-129-212(382)312-130-213(383)318-151(16)278(446)447)135-449-451-139-201(355-253(421)186(117-157-57-31-25-32-58-157)344-256(424)195(127-220(393)394)350-267(435)204-72-50-109-366(204)275(443)167(289)61-43-102-306-279(294)295)265(433)339-182(114-142(5)6)248(416)338-180(93-96-218(389)390)276(444)368-111-52-74-206(368)277(445)367-110-51-73-205(367)268(436)349-189(122-162-81-89-166(376)90-82-162)259(427)362-224(152(17)370)269(437)317-133-216(386)365-108-49-71-203(365)266(434)357-202(264(432)333-169(63-36-40-99-286)235(403)320-148(13)229(397)328-175(69-47-106-310-283(302)303)243(411)360-223(145(10)22-2)272(440)361-222)140-454-450-136-198(325-214(384)131-313-211(381)128-315-232(400)183(119-159-75-83-163(373)84-76-159)351-270(438)221(143(7)8)359-258(426)190(118-158-59-33-26-34-60-158)352-273(441)225(153(18)371)364-245(413)177(335-262(199)430)91-94-207(290)377)261(429)334-172(66-44-103-307-280(296)297)236(404)321-147(12)228(396)327-170(64-37-41-100-287)237(405)330-173(67-45-104-308-281(298)299)238(406)345-192(124-209(292)379)255(423)347-193(125-210(293)380)254(422)343-184(115-155-53-27-23-28-54-155)249(417)332-171(65-38-42-101-288)240(408)353-196(134-369)260(428)323-150(15)231(399)329-178(92-95-217(387)388)241(409)348-194(126-219(391)392)257(425)356-200/h23-34,53-60,75-90,141-154,167-206,221-226,369-376H,21-22,35-52,61-74,91-140,285-289H2,1-20H3,(H2,290,377)(H2,291,378)(H2,292,379)(H2,293,380)(H,312,382)(H,313,381)(H,314,395)(H,315,400)(H,316,401)(H,317,437)(H,318,383)(H,319,402)(H,320,403)(H,321,404)(H,322,414)(H,323,428)(H,324,385)(H,325,384)(H,326,398)(H,327,396)(H,328,397)(H,329,399)(H,330,405)(H,331,410)(H,332,417)(H,333,432)(H,334,429)(H,335,430)(H,336,431)(H,337,439)(H,338,416)(H,339,433)(H,340,407)(H,341,419)(H,342,418)(H,343,422)(H,344,424)(H,345,406)(H,346,420)(H,347,423)(H,348,409)(H,349,436)(H,350,435)(H,351,438)(H,352,441)(H,353,408)(H,354,415)(H,355,421)(H,356,425)(H,357,434)(H,358,442)(H,359,426)(H,360,411)(H,361,440)(H,362,427)(H,363,412)(H,364,413)(H,387,388)(H,389,390)(H,391,392)(H,393,394)(H,446,447)(H4,294,295,306)(H4,296,297,307)(H4,298,299,308)(H4,300,301,309)(H4,302,303,310)(H4,304,305,311)/t144-,145+,146-,147-,148-,149-,150+,151-,152+,153-,154-,167-,168+,169+,170-,171+,172+,173+,174-,175+,176?,177+,178-,179-,180-,181-,182+,183-,184-,185+,186+,187-,188-,189-,190-,191+,192-,193+,194+,195-,196-,197-,198?,199-,200-,201-,202+,203-,204+,205+,206-,221+,222-,223+,224-,225?,226?/m1/s1 | CC[C@H](C)[C@H]1C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@@H]2CSSC[C@@H]3C(=O)N[C@@H](C(=O)NC(C(=O)NC(C(=O)N[C@H](CSSC[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N4CCC[C@@H]4C(=O)N5CCC[C@H]5C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NCC(=O)N6CCC[C@@H]6C(=O)N[C@@H](CSSCC(C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N3)CC(=O)O)CCC(=O)O)C)CO)CCCCN)CC7=CC=CC=C7)CC(=O)N)CC(=O)N)CCCNC(=N)N)CCCCN)C)CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(NC(=O)[C@@H](NC2=O)CCC(=O)N)[C@@H](C)O)CC8=CC=CC=C8)C(C)C)CC9=CC=C(C=C9)O)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCNC(=N)N)C)CCCCN)[C@H](C)O)CC1=CC=C(C=C1)O)CCC(=O)O)CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCNC(=N)N)N)C(=O)NCC(=O)NCC(=O)N[C@H](C)C(=O)O)[C@@H](C)O)CCCNC(=N)N)CCSC)CC(C)C)C)CCCCN)C)CC(=O)N)CC1=CC=C(C=C1)O)CC1=CC=CC=C1)CC1=CC=C(C=C1)O)CCCNC(=N)N)[C@H](C)CC | ['APROTININ'] |
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