| WBS | Name: | 6-(4-hydroxyphenyl)-2,3-diphenyl-5-[(1H-pyrazol-3-yl)amino]pyrazolo[1,5-a]pyrimidin-7(4H)-one | Formula: | C27 H20 N6 O2 | SMILES: | c6c(C=5C(n2c(c(c(c1ccccc1)n2)c3ccccc3)NC=5Nc4nncc4)=O)ccc(c6)O | InChi: | InChI=1S/C27H20N6O2/c34-20-13-11-18(12-14-20)23-25(29-21-15-16-28-31-21)30-26-22(17-7-3-1-4-8-17)24(32-33(26)27(23)35)19-9-5-2-6-10-19/h1-16,30,34H,(H2,28,29,31) | Definition date: | 2020-10-09 | Last modified: | 2021-04-16 | Release date: | 2021-04-21 | Identifier: | 6-(4-hydroxyphenyl)-2,3-diphenyl-5-[(1H-pyrazol-3-yl)amino]pyrazolo[1,5-a]pyrimidin-7(4H)-one |
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| WFM | Name: | (2R,3R,3aS,6S,6aR)-6-[(2-amino-3-bromoquinolin-7-yl)oxy]-2-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)hexahydro-3aH-cyclopenta[b]furan-3,3a-diol | Formula: | C22 H21 Br N6 O4 | SMILES: | n6c5c(ccc(OC2C1OC(C(O)C1(CC2)O)n4c3ncnc(c3cc4)N)c5)cc(c6N)Br | InChi: | InChI=1S/C22H21BrN6O4/c23-13-7-10-1-2-11(8-14(10)28-19(13)25)32-15-3-5-22(31)16(30)21(33-17(15)22)29-6-4-12-18(24)26-9-27-20(12)29/h1-2,4,6-9,15-17,21,30-31H,3,5H2,(H2,25,28)(H2,24,26,27)/t15-,16-,17+,21+,22-/m0/s1 | Definition date: | 2020-10-26 | Last modified: | 2021-04-16 | Release date: | 2021-04-21 | Identifier: | (2R,3R,3aS,6S,6aR)-6-[(2-amino-3-bromoquinolin-7-yl)oxy]-2-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)hexahydro-3aH-cyclopenta[b]furan-3,3a-diol |
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| WFS | Name: | (2R,3R,3aS,6S,6aR)-6-[(2-amino-3-bromoquinolin-7-yl)oxy]-2-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-7-yl)hexahydro-3aH-cyclopenta[b]furan-3,3a-diol | Formula: | C23 H22 Br N5 O4 | SMILES: | Nc6c(cc5ccc(OC1CCC2(C(O)C(OC12)n4c3c(c(ncn3)C)cc4)O)cc5n6)Br | InChi: | InChI=1S/C23H22BrN5O4/c1-11-14-5-7-29(21(14)27-10-26-11)22-18(30)23(31)6-4-17(19(23)33-22)32-13-3-2-12-8-15(24)20(25)28-16(12)9-13/h2-3,5,7-10,17-19,22,30-31H,4,6H2,1H3,(H2,25,28)/t17-,18-,19+,22+,23-/m0/s1 | Definition date: | 2020-10-26 | Last modified: | 2021-04-16 | Release date: | 2021-04-21 | Identifier: | (2R,3R,3aS,6S,6aR)-6-[(2-amino-3-bromoquinolin-7-yl)oxy]-2-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-7-yl)hexahydro-3aH-cyclopenta[b]furan-3,3a-diol |
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| WFV | Name: | (1S,2R,3aR,4S,6aR)-4-[(2-amino-3,5-difluoroquinolin-7-yl)methyl]-2-(4-amino-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)hexahydropentalene-1,6a(1H)-diol | Formula: | C24 H23 F3 N6 O2 | SMILES: | n1cnc2c(c1N)c(cn2C3CC4C(CCC4(C3O)O)Cc5cc6c(c(c5)F)cc(c(n6)N)F)F | InChi: | InChI=1S/C24H23F3N6O2/c25-14-4-10(5-17-12(14)6-15(26)21(28)32-17)3-11-1-2-24(35)13(11)7-18(20(24)34)33-8-16(27)19-22(29)30-9-31-23(19)33/h4-6,8-9,11,13,18,20,34-35H,1-3,7H2,(H2,28,32)(H2,29,30,31)/t11-,13+,18+,20-,24+/m0/s1 | Definition date: | 2020-10-26 | Last modified: | 2021-04-16 | Release date: | 2021-04-21 | Identifier: | (1S,2R,3aR,4S,6aR)-4-[(2-amino-3,5-difluoroquinolin-7-yl)methyl]-2-(4-amino-5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)hexahydropentalene-1,6a(1H)-diol |
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| V22 | Name: | ~{N}-[[6-[(cyclohexylmethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]-4-oxidanylidene-1~{H}-pyrido[1,2-a]pyrimidine-2-carboxamide | Formula: | C25 H29 N6 O2 | SMILES: | O=C(NCc1cn2cc(CNCC3CCCCC3)ccc2n1)C4=CC(=O)[n]5ccccc5N4 | InChi: | InChI=1S/C25H29N6O2/c32-24-12-21(29-23-8-4-5-11-31(23)24)25(33)27-15-20-17-30-16-19(9-10-22(30)28-20)14-26-13-18-6-2-1-3-7-18/h4-5,8-12,16-18,26H,1-3,6-7,13-15H2,(H,27,33)(H,29,32) | Definition date: | 2021-04-07 | Last modified: | 2021-04-09 | Release date: | 2021-04-14 | Identifier: | ~{N}-[[6-[(cyclohexylmethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]-4-oxidanylidene-1~{H}-pyrido[1,2-a]pyrimidine-2-carboxamide |
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| V0B | Name: | N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-4-oxidanylidene-pyrido[1,2-a]pyrimidine-2-carboxamide | Formula: | C18 H15 N5 O2 | SMILES: | Cc1ccc2nc(CNC(=O)C3=CC(=O)N4C=CC=CC4=N3)cn2c1 | InChi: | InChI=1S/C18H15N5O2/c1-12-5-6-15-20-13(11-22(15)10-12)9-19-18(25)14-8-17(24)23-7-3-2-4-16(23)21-14/h2-8,10-11H,9H2,1H3,(H,19,25) | Synonyms: | ~{N}-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-4-oxidanylidene-pyrido[1,2-a]pyrimidine-2-carboxamide | Definition date: | 2021-03-31 | Last modified: | 2021-04-02 | Release date: | 2021-04-07 | Identifier: | ~{N}-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-4-oxidanylidene-pyrido[1,2-a]pyrimidine-2-carboxamide |
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| Q9Q | Name: | 4-((1-(2-(2-(2-(2-hydroxyethoxy)ethoxy)ethoxy)ethyl)-1H-1,2,3-triazol-4-yl)methoxy)benzyl-a-L-thiofucoside | Formula: | C24 H37 N3 O9 S | SMILES: | C[CH]1O[CH](SCc2ccc(OCc3cn(CCOCCOCCOCCO)nn3)cc2)[CH](O)[CH](O)[CH]1O | InChi: | InChI=1S/C24H37N3O9S/c1-17-21(29)22(30)23(31)24(36-17)37-16-18-2-4-20(5-3-18)35-15-19-14-27(26-25-19)6-8-32-10-12-34-13-11-33-9-7-28/h2-5,14,17,21-24,28-31H,6-13,15-16H2,1H3/t17-,21+,22+,23-,24-/m0/s1 | Synonyms: | (2~{S},3~{S},4~{R},5~{S},6~{S})-2-[[4-[[1-[2-[2-[2-(2-hydroxyethyloxy)ethoxy]ethoxy]ethyl]-1,2,3-triazol-4-yl]methoxy]p
henyl]methylsulfanyl]-6-methyl-oxane-3,4,5-triol | Definition date: | 2020-05-28 | Last modified: | 2021-04-02 | Release date: | 2021-04-07 | Identifier: | (2~{S},3~{S},4~{R},5~{S},6~{S})-2-[[4-[[1-[2-[2-[2-(2-hydroxyethyloxy)ethoxy]ethoxy]ethyl]-1,2,3-triazol-4-yl]methoxy]phenyl]methylsulfanyl]-6-methyl-oxane-3,4,5-triol |
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| OEN | Name: | Biapenem Imine hydrolysis product | Formula: | C15 H21 N4 O5 S | SMILES: | C[CH](O)[CH](C(O)=O)C1=N[CH]([CH](S[CH]2Cn3cnc[n+]3C2)[CH]1C)C(O)=O | InChi: | InChI=1S/C15H20N4O5S/c1-7-11(10(8(2)20)14(21)22)17-12(15(23)24)13(7)25-9-3-18-5-16-6-19(18)4-9/h5-10,12-13,20H,3-4H2,1-2H3,(H-,21,22,23,24)/p+1/t7-,8-,10-,12+,13+/m1/s1 | Definition date: | 2020-03-02 | Last modified: | 2021-03-26 | Release date: | 2021-03-31 | Identifier: | (4~{R})-5-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-3-[[(6~{S})-6,7-dihydro-5~{H}-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-yl]sulfanyl]-4-methyl-3,4-dihydro-2~{H}-pyrrole-2-carboxylic acid |
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| OEQ | Name: | Biapenem Enamine hydrolysis product | Formula: | C15 H21 N4 O5 S | SMILES: | C[CH](O)[CH]([CH]1NC(=C(S[CH]2Cn3cnc[n+]3C2)[CH]1C)C(O)=O)C(O)=O | InChi: | InChI=1S/C15H20N4O5S/c1-7-11(10(8(2)20)14(21)22)17-12(15(23)24)13(7)25-9-3-18-5-16-6-19(18)4-9/h5-11,17,20H,3-4H2,1-2H3,(H-,21,22,23,24)/p+1/t7-,8-,10-,11-/m1/s1 | Synonyms: | (2~{S},3~{R})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[[(6~{R})-6,7-dihydro-5~{H}-pyrazolo[1,2
-a][1,2,4]triazol-4-ium-6-yl]sulfanyl]-3-methyl-2,3-dihydro-1~{H}-pyrrole-5-carboxylic acid | Definition date: | 2020-03-02 | Last modified: | 2021-03-26 | Release date: | 2021-03-31 | Identifier: | (2~{S},3~{R})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[[(6~{R})-6,7-dihydro-5~{H}-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-yl]sulfanyl]-3-methyl-2,3-dihydro-1~{H}-pyrrole-5-carboxylic acid |
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| OEZ | Name: | ~{N}-cyclobutyl-3-(6-ethanoylpyrrolo[1,2-a]pyrimidin-8-yl)-4-methoxy-benzamide | Formula: | C21 H21 N3 O3 | SMILES: | COc1ccc(cc1c2cc(n3cccnc23)C(C)=O)C(=O)NC4CCC4 | InChi: | InChI=1S/C21H21N3O3/c1-13(25)18-12-17(20-22-9-4-10-24(18)20)16-11-14(7-8-19(16)27-2)21(26)23-15-5-3-6-15/h4,7-12,15H,3,5-6H2,1-2H3,(H,23,26) | Definition date: | 2020-03-02 | Last modified: | 2021-03-26 | Release date: | 2021-03-31 | Identifier: | ~{N}-cyclobutyl-3-(6-ethanoylpyrrolo[1,2-a]pyrimidin-8-yl)-4-methoxy-benzamide |
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| OF5 | Name: | 1-[8-(2,5-dimethoxyphenyl)pyrrolo[1,2-a]pyrimidin-6-yl]ethanone | Formula: | C17 H16 N2 O3 | SMILES: | COc1ccc(OC)c(c1)c2cc(n3cccnc23)C(C)=O | InChi: | InChI=1S/C17H16N2O3/c1-11(20)15-10-14(17-18-7-4-8-19(15)17)13-9-12(21-2)5-6-16(13)22-3/h4-10H,1-3H3 | Definition date: | 2020-03-02 | Last modified: | 2021-03-26 | Release date: | 2021-03-31 | Identifier: | 1-[8-(2,5-dimethoxyphenyl)pyrrolo[1,2-a]pyrimidin-6-yl]ethanone |
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| OF8 | Name: | 1-(8-pyridin-2-ylpyrrolo[1,2-a]pyrimidin-6-yl)ethanone | Formula: | C14 H11 N3 O | SMILES: | CC(=O)c1cc(c2ccccn2)c3ncccn13 | InChi: | InChI=1S/C14H11N3O/c1-10(18)13-9-11(12-5-2-3-6-15-12)14-16-7-4-8-17(13)14/h2-9H,1H3 | Definition date: | 2020-03-02 | Last modified: | 2021-03-26 | Release date: | 2021-03-31 | Identifier: | 1-(8-pyridin-2-ylpyrrolo[1,2-a]pyrimidin-6-yl)ethanone |
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| OFK | Name: | 1-(8-phenylpyrrolo[1,2-a]pyrimidin-6-yl)ethanone | Formula: | C15 H12 N2 O | SMILES: | CC(=O)c1cc(c2ccccc2)c3ncccn13 | InChi: | InChI=1S/C15H12N2O/c1-11(18)14-10-13(12-6-3-2-4-7-12)15-16-8-5-9-17(14)15/h2-10H,1H3 | Definition date: | 2020-03-02 | Last modified: | 2021-03-26 | Release date: | 2021-03-31 | Identifier: | 1-(8-phenylpyrrolo[1,2-a]pyrimidin-6-yl)ethanone |
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| YOY | Name: | [[(2S,3aS,5S,6R,6aS)-2-dodecyl-6-oxidanyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-oxidanyl-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate | Formula: | C28 H47 N5 O14 P2 | SMILES: | CCCCCCCCCCCC[CH]1O[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O1 | InChi: | InChI=1S/C28H47N5O14P2/c1-2-3-4-5-6-7-8-9-10-11-12-19-45-24-22(35)18(44-28(24)46-19)14-42-49(39,40)47-48(37,38)41-13-17-21(34)23(36)27(43-17)33-16-32-20-25(29)30-15-31-26(20)33/h15-19,21-24,27-28,34-36H,2-14H2,1H3,(H,37,38)(H,39,40)(H2,29,30,31)/t17-,18+,19+,21-,22-,23-,24+,27-,28+/m1/s1 | Definition date: | 2019-11-08 | Last modified: | 2021-03-26 | Release date: | 2021-03-31 | Identifier: | [[(2~{S},3~{a}~{S},5~{S},6~{R},6~{a}~{S})-2-dodecyl-6-oxidanyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
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| TG7 | Name: | 4-[(2-phenylimidazo[1,2-a]pyridin-3-yl)amino]benzene-1,2-dicarboxylic acid | Formula: | C21 H15 N3 O4 | SMILES: | c1(nc3ccccn3c1Nc2cc(C(O)=O)c(C(O)=O)cc2)c4ccccc4 | InChi: | InChI=1S/C21H15N3O4/c25-20(26)15-10-9-14(12-16(15)21(27)28)22-19-18(13-6-2-1-3-7-13)23-17-8-4-5-11-24(17)19/h1-12,22H,(H,25,26)(H,27,28) | Definition date: | 2020-03-20 | Last modified: | 2021-03-19 | Release date: | 2021-03-24 | Identifier: | 4-[(2-phenylimidazo[1,2-a]pyridin-3-yl)amino]benzene-1,2-dicarboxylic acid |
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| TGM | Name: | 4-{[2-(2-hydroxyphenyl)imidazo[1,2-a]pyridin-3-yl]amino}benzene-1,2-dicarboxylic acid | Formula: | C21 H15 N3 O5 | SMILES: | c1(nc3ccccn3c1Nc2ccc(c(c2)C(O)=O)C(O)=O)c4c(cccc4)O | InChi: | InChI=1S/C21H15N3O5/c25-16-6-2-1-5-14(16)18-19(24-10-4-3-7-17(24)23-18)22-12-8-9-13(20(26)27)15(11-12)21(28)29/h1-11,22,25H,(H,26,27)(H,28,29) | Definition date: | 2020-03-20 | Last modified: | 2021-03-19 | Release date: | 2021-03-24 | Identifier: | 4-{[2-(2-hydroxyphenyl)imidazo[1,2-a]pyridin-3-yl]amino}benzene-1,2-dicarboxylic acid |
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| TGV | Name: | 4-[(2-phenylimidazo[1,2-a]pyrazin-3-yl)amino]benzene-1,2-dicarboxylic acid | Formula: | C20 H14 N4 O4 | SMILES: | c2(c(n1ccncc1n2)Nc3cc(C(O)=O)c(C(O)=O)cc3)c4ccccc4 | InChi: | InChI=1S/C20H14N4O4/c25-19(26)14-7-6-13(10-15(14)20(27)28)22-18-17(12-4-2-1-3-5-12)23-16-11-21-8-9-24(16)18/h1-11,22H,(H,25,26)(H,27,28) | Definition date: | 2020-03-20 | Last modified: | 2021-03-19 | Release date: | 2021-03-24 | Identifier: | 4-[(2-phenylimidazo[1,2-a]pyrazin-3-yl)amino]benzene-1,2-dicarboxylic acid |
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| AKX | Name: | (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-oxidanyl-7-phenyl-6-(phenylmethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol | Formula: | C39 H52 O3 | SMILES: | C[CH](CCCC(O)(Cc1ccccc1)Cc2ccccc2)[CH]3CC[CH]4C(CCC[C]34C)=CC=C5C[CH](O)C(=C)[CH](O)C5 | InChi: | InChI=1S/C39H52O3/c1-28(12-10-23-39(42,26-30-13-6-4-7-14-30)27-31-15-8-5-9-16-31)34-20-21-35-33(17-11-22-38(34,35)3)19-18-32-24-36(40)29(2)37(41)25-32/h4-9,13-16,18-19,28,34-37,40-42H,2,10-12,17,20-27H2,1,3H3/b33-19+/t28-,34-,35+,36-,37-,38-/m1/s1 | Synonyms: | 2-methylidene-26,27-diphenyl-19-nor-1,25-dihydroxy vitamin D3 | Definition date: | 2016-05-11 | Last modified: | 2021-03-13 | Release date: | 2016-06-29 | Identifier: | (1~{R},3~{R})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(2~{R})-6-oxidanyl-7-phenyl-6-(phenylmethyl)heptan-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol |
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| J14 | Name: | N-{(3S,4R)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine | Formula: | C21 H30 F N5 | SMILES: | Fc1cccc(c1)CCNCCNC2C(CNC2)Cc3nc(N)cc(c3)C | InChi: | InChI=1S/C21H30FN5/c1-15-9-19(27-21(23)10-15)12-17-13-25-14-20(17)26-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-26H,5-8,12-14H2,1H3,(H2,23,27)/t17-,20-/m1/s1 | Synonyms: | N1-{(3'S,4'R)-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(3'-fluorophenethyl)ethane-1,2-diamine tetrahydrochloride | Definition date: | 2009-09-23 | Last modified: | 2021-03-13 | Identifier: | N-{(3S,4R)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine |
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| ALJ | Name: | CYCLO-(L-ARGININE-L-PROLINE) INHIBITOR | Formula: | C11 H19 N5 O2 | SMILES: | O=C1N2C(C(=O)NC1CCC/N=C(N)N)CCC2 | InChi: | InChI=1S/C11H19N5O2/c12-11(13)14-5-1-3-7-10(18)16-6-2-4-8(16)9(17)15-7/h7-8H,1-6H2,(H,15,17)(H4,12,13,14)/t7-,8-/m0/s1 | Synonyms: | N''-{3-[(3S,8AR)-1,4-DIOXOOCTAHYDROPYRROLO[1,2-A]PYRAZIN-3-YL]PROPYL}GUANIDINE | Definition date: | 2004-06-24 | Last modified: | 2021-03-13 | Identifier: | 2-{3-[(3S,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-3-yl]propyl}guanidine |
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| X22 | Name: | (3S,6S,7S,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-N-(diphenylmethyl)-7-(hydroxymethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide | Formula: | C28 H36 N4 O4 | SMILES: | O=C(NC(c1ccccc1)c2ccccc2)C4N3C(=O)C(NC(=O)C(N)CC)C(CCC3CC4)CO | InChi: | InChI=1S/C28H36N4O4/c1-2-22(29)26(34)31-25-20(17-33)13-14-21-15-16-23(32(21)28(25)36)27(35)30-24(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20-25,33H,2,13-17,29H2,1H3,(H,30,35)(H,31,34)/t20-,21+,22+,23+,25+/m1/s1 | Synonyms: | 2(S),3(S),6(S),7(S),9a(S) 6-(2-Amino-butyrylamino)-7-hydroxymethyl-5-oxo-octahydro-pyrrolo[1,2-a]azepine-3-carboxylic acid benzhydryl-amide | Definition date: | 2008-03-21 | Last modified: | 2021-03-13 | Identifier: | (3S,6S,7S,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-N-(diphenylmethyl)-7-(hydroxymethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide |
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| X23 | Name: | (3S,6S,7R,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-7-(aminomethyl)-N-(diphenylmethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide | Formula: | C28 H37 N5 O3 | SMILES: | O=C(NC(c1ccccc1)c2ccccc2)C4N3C(=O)C(NC(=O)C(N)CC)C(CCC3CC4)CN | InChi: | InChI=1S/C28H37N5O3/c1-2-22(30)26(34)32-25-20(17-29)13-14-21-15-16-23(33(21)28(25)36)27(35)31-24(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20-25H,2,13-17,29-30H2,1H3,(H,31,35)(H,32,34)/t20-,21+,22+,23+,25+/m1/s1 | Synonyms: | 2(S),3(S),6(S),7(S),9a(S) 6-(2-Amino-butyrylamino)-7-aminomethyl-5-oxo-octahydro-pyrrolo[1,2-a]azepine-3-carboxylic acid benzhydryl-amide | Definition date: | 2008-03-21 | Last modified: | 2021-03-13 | Identifier: | (3S,6S,7R,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-7-(aminomethyl)-N-(diphenylmethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide |
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| RML | Name: | (11,12-dimethyldipyrido[3,2-a:2',3'-c]phenazine-kappa~2~N~4~,N~5~)[bis(pyrazino[2,3-f]quinoxaline-kappa~2~N~1~,N~10~)]ruthenium(2+) | Formula: | C40 H26 N12 Ru | SMILES: | n1c3c6c5c4c(c3nc2c1cc(c(c2)C)C)cccn4[Ru+2]%12%10(n5ccc6)(n7c9c(ncc7)ccc8nccn%10c89)n%13c%14c%11c(nccn%11%12)ccc%14ncc%13 | InChi: | InChI=1S/C20H14N4.2C10H6N4.Ru/c1-11-9-15-16(10-12(11)2)24-20-14-6-4-8-22-18(14)17-13(19(20)23-15)5-3-7-21-17 | Synonyms: | Lambda-[Ru(1,4,5,8-tetraazaphenanthrene)2(11,12-dimethyl-dipyridophenazine)]2+ | Definition date: | 2012-03-07 | Last modified: | 2021-03-13 | Release date: | 2013-03-06 | Identifier: | (11,12-dimethyldipyrido[3,2-a:2',3'-c]phenazine-kappa~2~N~4~,N~5~)[bis(pyrazino[2,3-f]quinoxaline-kappa~2~N~1~,N~10~)]ruthenium(2+) |
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| AOI | Name: | Androsterone | Formula: | C19 H30 O2 | SMILES: | O=C2C1(CCC3C(C1CC2)CCC4C3(CCC(O)C4)C)C | InChi: | InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1 | Synonyms: | (3alpha,5beta,8alpha,10alpha,13alpha,14beta)-3-hydroxyandrostan-17-one | Definition date: | 2013-06-25 | Last modified: | 2021-03-13 | Release date: | 2013-07-03 | Identifier: | (3alpha,5beta,8alpha,10alpha,13alpha,14beta)-3-hydroxyandrostan-17-one |
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| POU | Name: | Peloruside A | Formula: | C27 H48 O11 | SMILES: | O=C1OC(C(=C/C(CC)CO)C)CC(OC)CC(O)C(C)(C)C2(O)OC(CC(OC)C1O)CC(OC)C2O | InChi: | InChI=1S/C27H48O11/c1-8-16(14-28)9-15(2)19-10-17(34-5)13-22(29)26(3,4)27(33)24(31)21(36-7)12-18(38-27)11-20(35-6)23(30)25(32)37-19/h9,16-24,28-31,33H,8,10-14H2,1-7H3/b15-9-/t16-,17-,18+,19+,20-,21-,22+,23+,24-,27+/m1/s1 | Synonyms: | (1R,3R,4S,7S,9S,11S,13R,14R,15R)-4,11,13,14-tetrahydroxy-7-[(2Z,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-3,9,15-trimethoxy-12,12-dimethyl-6,17-dioxabicyclo[11.3.1]heptadecan-5-one | Definition date: | 2014-01-31 | Last modified: | 2021-03-13 | Release date: | 2014-03-26 | Identifier: | (1R,3R,4S,7S,9S,11S,13R,14R,15R)-4,11,13,14-tetrahydroxy-7-[(2Z,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-3,9,15-trimethoxy-12,12-dimethyl-6,17-dioxabicyclo[11.3.1]heptadecan-5-one |
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