 | | LKR | | Name: | 3,7-bis(oxidanyl)-2-[3,4,5-tris(oxidanyl)phenyl]chromen-4-one | | Formula: | C15 H10 O7 | | SMILES: | Oc1ccc2C(=O)C(=C(Oc2c1)c3cc(O)c(O)c(O)c3)O | | InChi: | InChI=1S/C15H10O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,16-18,20-21H | | Synonyms: | Robinetin | | Definition date: | 2022-11-25 | | Last modified: | 2023-10-20 | | Release date: | 2023-10-25 | | Identifier: | 3,7-bis(oxidanyl)-2-[3,4,5-tris(oxidanyl)phenyl]chromen-4-one |
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 | | VF0 | | Name: | (2R)-2-azanyl-3-[oxidanyl-[(2R)-2-oxidanyl-3-tetradec-9-enoyloxy-propoxy]phosphoryl]oxy-propanoic acid | | Formula: | C20 H38 N O9 P | | SMILES: | CCCCC=CCCCCCCCC(=O)OC[CH](O)CO[P](O)(=O)OC[CH](N)C(O)=O | | InChi: | InChI=1S/C20H38NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(23)28-14-17(22)15-29-31(26,27)30-16-18(21)20(24)25/h5-6,17-18,22H,2-4,7-16,21H2,1H3,(H,24,25)(H,26,27)/t17-,18-/m1/s1 | | Definition date: | 2023-07-21 | | Last modified: | 2023-10-20 | | Release date: | 2023-10-25 | | Identifier: | (2~{R})-2-azanyl-3-[oxidanyl-[(2~{R})-2-oxidanyl-3-tetradec-9-enoyloxy-propoxy]phosphoryl]oxy-propanoic acid |
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 | | JLU | | Name: | 9-[(1~{S},6~{R},8~{R},9~{R},10~{R},15~{R},17~{R})-8-(6-aminopurin-9-yl)-9-fluoranyl-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-17-yl]-2-azanyl-3~{H}-purin-6-one | | Formula: | C21 H25 F N10 O10 P2 | | SMILES: | NC1=NC(=O)c2ncn([CH]3C[CH]4CO[P](O)(=O)O[CH]5[CH](F)[CH](O[CH]5CO[P](O)(=O)O[CH]4C3)n6cnc7c(N)ncnc67)c2N1 | | InChi: | InChI=1S/C21H25FN10O10P2/c22-12-15-11(40-20(12)32-7-27-13-16(23)25-5-26-17(13)32)4-39-43(34,35)41-10-2-9(1-8(10)3-38-44(36,37)42-15)31-6-28-14-18(31)29-21(24)30-19(14)33/h5-12,15,20H,1-4H2,(H,34,35)(H,36,37)(H2,23,25,26)(H3,24,29,30,33)/t8-,9-,10+,11-,12-,15-,20-/m1/s1 | | Definition date: | 2022-05-05 | | Last modified: | 2023-10-20 | | Release date: | 2023-10-25 | | Identifier: | 9-[(1~{S},6~{R},8~{R},9~{R},10~{R},15~{R},17~{R})-8-(6-aminopurin-9-yl)-9-fluoranyl-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-17-yl]-2-azanyl-3~{H}-purin-6-one |
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 | | JP9 | | Name: | (3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-oxidanylidene-6-phosphonooxy-hexane-1-sulfonic acid | | Formula: | | | SMILES: | O[CH](C[S](O)(=O)=O)[CH](O)[CH](O)C(=O)CO[P](O)(O)=O | | InChi: | InChI=1S/C6H13O11PS/c7-3(1-17-18(11,12)13)5(9)6(10)4(8)2-19(14,15)16/h4-6,8-10H,1-2H2,(H2,11,12,13)(H,14,15,16)/t4-,5-,6-/m1/s1 | | Definition date: | 2023-08-08 | | Last modified: | 2023-10-20 | | Release date: | 2023-10-25 | | Identifier: | (2~{S},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-oxidanylidene-6-phosphonooxy-hexane-1-sulfonic acid |
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 | | VLO | | Name: | [[(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-[[(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-(6-oxidanylidene-1~{H}-purin-9-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate | | Formula: | C20 H27 N9 O21 P4 | | SMILES: | NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6C(=O)NC=Nc56 | | InChi: | InChI=1S/C20H27N9O21P4/c21-20-26-15-9(17(34)27-20)25-5-29(15)19-13(11(31)7(47-19)2-45-53(40,41)50-54(42,43)49-51(35,36)37)48-52(38,39)44-1-6-10(30)12(32)18(46-6)28-4-24-8-14(28)22-3-23-16(8)33/h3-7,10-13,18-19,30-32H,1-2H2,(H,38,39)(H,40,41)(H,42,43)(H,22,23,33)(H2,35,36,37)(H3,21,26,27,34)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1 | | Definition date: | 2022-08-30 | | Last modified: | 2023-10-20 | | Release date: | 2023-10-25 | | Identifier: | [[(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-[[(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-(6-oxidanylidene-1~{H}-purin-9-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
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 | | VX0 | | Name: | (6~{S},7~{R})-6,7-dimethyl-3-(2-oxidanylidenepyrrolidin-1-yl)-~{N}-[3,4,5-tris(fluoranyl)phenyl]-6,7-dihydro-4~{H}-pyrazolo[1,5-a]pyrazine-5-carboxamide | | Formula: | C19 H20 F3 N5 O2 | | SMILES: | C[CH]1[CH](C)n2ncc(N3CCCC3=O)c2CN1C(=O)Nc4cc(F)c(F)c(F)c4 | | InChi: | InChI=1S/C19H20F3N5O2/c1-10-11(2)27-16(15(8-23-27)25-5-3-4-17(25)28)9-26(10)19(29)24-12-6-13(20)18(22)14(21)7-12/h6-8,10-11H,3-5,9H2,1-2H3,(H,24,29) | | Definition date: | 2023-08-31 | | Last modified: | 2023-10-20 | | Release date: | 2023-10-25 | | Identifier: | (6~{S},7~{R})-6,7-dimethyl-3-(2-oxidanylidenepyrrolidin-1-yl)-~{N}-[3,4,5-tris(fluoranyl)phenyl]-6,7-dihydro-4~{H}-pyrazolo[1,5-a]pyrazine-5-carboxamide |
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 | | EBZ | | Name: | (3S,5R,11bS)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one | | Formula: | C19 H27 N O3 | | SMILES: | CC(C)CC1CN2CCc3cc(OC)c(OC)cc3C2CC1=O | | InChi: | InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/t14-,16-/m0/s1 | | Definition date: | 2023-07-18 | | Last modified: | 2023-10-20 | | Release date: | 2023-10-25 | | Identifier: | (3S,5R,11bS)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one |
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 | | WEB | | Name: | alpha-D-psicopyranose | | Formula: | C6 H12 O6 | | SMILES: | OC[C]1(O)OC[CH](O)[CH](O)[CH]1O | | InChi: | InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5-,6+/m1/s1 | | Synonyms: | (2~{S},3~{R},4~{R},5~{R})-2-(hydroxymethyl)oxane-2,3,4,5-tetrol | | Definition date: | 2023-10-02 | | Last modified: | 2023-10-20 | | Release date: | 2023-10-25 | | Identifier: | (2~{S},3~{R},4~{R},5~{R})-2-(hydroxymethyl)oxane-2,3,4,5-tetrol |
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 | | IRJ | | Name: | 4-benzylbenzoic acid | | Formula: | C14 H12 O2 | | SMILES: | O=C(O)c1ccc(Cc2ccccc2)cc1 | | InChi: | InChI=1S/C14H12O2/c15-14(16)13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,15,16) | | Definition date: | 2023-08-03 | | Last modified: | 2023-10-20 | | Release date: | 2023-10-25 | | Identifier: | 4-benzylbenzoic acid |
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 | | ITF | | Name: | 2-(1~{H}-imidazol-5-yl)ethyl carbamimidothioate | | Formula: | C6 H10 N4 S | | SMILES: | NC(=N)SCCc1[nH]cnc1 | | InChi: | InChI=1S/C6H10N4S/c7-6(8)11-2-1-5-3-9-4-10-5/h3-4H,1-2H2,(H3,7,8)(H,9,10) | | Definition date: | 2022-07-14 | | Last modified: | 2023-10-20 | | Release date: | 2023-10-25 | | Identifier: | 2-(1~{H}-imidazol-5-yl)ethyl carbamimidothioate |
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 | | WME | | Name: | (7R,16R)-19,23-dichloro-10-{[2-(4-{[(2R)-1,4-dioxan-2-yl]methoxy}phenyl)pyrimidin-4-yl]methoxy}-1-(4-fluorophenyl)-20,22-dimethyl-16-[(4-methylpiperazin-1-yl)methyl]-7,8,15,16-tetrahydro-18,21-etheno-13,9-(metheno)-6,14,17-trioxa-2-thia-3,5-diazacyclononadeca[1,2,3-cd]indene-7-carboxylic acid | | Formula: | C53 H51 Cl2 F N6 O9 S | | SMILES: | CN1CCN(CC1)CC1Oc2c(Cl)c(C)c(c3c4c(ncnc4sc3c3ccc(F)cc3)OC(Cc3cc(OC1)ccc3OCc1ccnc(n1)c1ccc(OCC3COCCO3)cc1)C(=O)O)c(C)c2Cl | | InChi: | InChI=1S/C53H51Cl2FN6O9S/c1-30-43-31(2)47(55)48(46(30)54)70-39(24-62-18-16-61(3)17-19-62)27-68-38-12-13-41(69-25-36-14-15-57-50(60-36)33-6-10-37(11-7-33)67-28-40-26-65-20-21-66-40)34(22-38)23-42(53(63)64)71-51-45-44(43)49(72-52(45)59-29-58-51)32-4-8-35(56)9-5-32/h4-15,22,29,39-40,42H,16-21,23-28H2,1-3H3,(H,63,64)/t39-,40-,42-/m1/s1 | | Definition date: | 2022-09-29 | | Last modified: | 2023-10-20 | | Release date: | 2023-10-25 | | Identifier: | (7R,16R)-19,23-dichloro-10-{[2-(4-{[(2R)-1,4-dioxan-2-yl]methoxy}phenyl)pyrimidin-4-yl]methoxy}-1-(4-fluorophenyl)-20,22-dimethyl-16-[(4-methylpiperazin-1-yl)methyl]-7,8,15,16-tetrahydro-18,21-etheno-13,9-(metheno)-6,14,17-trioxa-2-thia-3,5-diazacyclononadeca[1,2,3-cd]indene-7-carboxylic acid |
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 | | WQF | | Name: | (2S)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]but-3-enoic acid | | Formula: | C12 H17 N2 O7 P | | SMILES: | Oc1c(CNC(C=C)C(=O)O)c(cnc1C)COP(=O)(O)O | | InChi: | InChI=1S/C12H17N2O7P/c1-3-10(12(16)17)14-5-9-8(6-21-22(18,19)20)4-13-7(2)11(9)15/h3-4,10,14-15H,1,5-6H2,2H3,(H,16,17)(H2,18,19,20)/t10-/m0/s1 | | Definition date: | 2022-10-12 | | Last modified: | 2023-10-20 | | Release date: | 2023-10-25 | | Identifier: | (2S)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]but-3-enoic acid |
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 | | WYN | | Name: | quinalphos | | Formula: | C12 H15 N2 O3 P S | | SMILES: | CCOP(=S)(OCC)Oc1cnc2ccccc2n1 | | InChi: | InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-12-9-13-10-7-5-6-8-11(10)14-12/h5-9H,3-4H2,1-2H3 | | Synonyms: | O,O-diethyl O-(quinoxalin-2-yl) phosphorothioate | | Definition date: | 2022-10-24 | | Last modified: | 2023-10-20 | | Release date: | 2023-10-25 | | Identifier: | O,O-diethyl O-(quinoxalin-2-yl) phosphorothioate |
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 | | WYS | | Name: | parathion | | Formula: | C10 H14 N O5 P S | | SMILES: | S=P(Oc1ccc(cc1)N(=O)=O)(OCC)OCC | | InChi: | InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3 | | Synonyms: | O,O-diethyl O-(4-nitrophenyl) phosphorothioate | | Definition date: | 2022-10-24 | | Last modified: | 2023-10-20 | | Release date: | 2023-10-25 | | Identifier: | O,O-diethyl O-(4-nitrophenyl) phosphorothioate |
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 | | WYW | | Name: | triazophos | | Formula: | C12 H16 N3 O3 P S | | SMILES: | CCOP(=S)(OCC)Oc1ncn(n1)c1ccccc1 | | InChi: | InChI=1S/C12H16N3O3PS/c1-3-16-19(20,17-4-2)18-12-13-10-15(14-12)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3 | | Synonyms: | O,O-diethyl O-(1-phenyl-1H-1,2,4-triazol-3-yl) phosphorothioate | | Definition date: | 2022-10-24 | | Last modified: | 2023-10-20 | | Release date: | 2023-10-25 | | Identifier: | O,O-diethyl O-(1-phenyl-1H-1,2,4-triazol-3-yl) phosphorothioate |
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 | | WZ0 | | Name: | coumaphos | | Formula: | C14 H16 Cl O5 P S | | SMILES: | CCOP(=S)(OCC)Oc1ccc2c(c1)OC(=O)C(Cl)=C2C | | InChi: | InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3 | | Synonyms: | O-(3-chloro-4-methyl-2-oxo-2H-1-benzopyran-7-yl) O,O-diethyl phosphorothioate | | Definition date: | 2022-10-24 | | Last modified: | 2023-10-20 | | Release date: | 2023-10-25 | | Identifier: | O-(3-chloro-4-methyl-2-oxo-2H-1-benzopyran-7-yl) O,O-diethyl phosphorothioate |
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 | | X2I | | Name: | (15,16)-DIHYDROBILIVERDIN (SINGLY LINKED) | | Formula: | C33 H40 N4 O6 | | SMILES: | O=C(O)CCc1c(C)c(/C=C2NC(=O)C(C)=C2CC)[NH]c1Cc1[NH]c(CC2NC(=O)C(C=C)=C2C)c(C)c1CCC(=O)O | | InChi: | InChI=1S/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8,14,26,34-35H,2,7,9-13,15H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b27-14-/t26-/m1/s1 | | Synonyms: | 3-(2-{[3-(2-carboxyethyl)-5-{[(2R)-4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]methyl}-4-methyl-1H-pyrrol-2-yl]methyl}-5-[(Z)-(3-ethyl-4-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl)propanoic acid | | Definition date: | 2023-10-19 | | Last modified: | 2023-10-20 | | Release date: | 2023-10-25 | | Identifier: | 3-(2-{[3-(2-carboxyethyl)-5-{[(2R)-4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]methyl}-4-methyl-1H-pyrrol-2-yl]methyl}-5-[(Z)-(3-ethyl-4-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl)propanoic acid |
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 | | X3B | | Name: | 2-methylidene-1,3-dioxane-4,4-diol | | Formula: | C5 H8 O4 | | SMILES: | OC1(O)CCOC(=C)O1 | | InChi: | InChI=1S/C5H8O4/c1-4-8-3-2-5(6,7)9-4/h6-7H,1-3H2 | | Definition date: | 2023-05-31 | | Last modified: | 2023-10-20 | | Release date: | 2023-10-25 | | Identifier: | 2-methylidene-1,3-dioxane-4,4-diol |
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 | | X3E | | Name: | (2~{S},6~{R})-2,6-dimethyl-1,3-dioxane-4,4-diol | | Formula: | C6 H12 O4 | | SMILES: | C[CH]1CC(O)(O)O[CH](C)O1 | | InChi: | InChI=1S/C6H12O4/c1-4-3-6(7,8)10-5(2)9-4/h4-5,7-8H,3H2,1-2H3/t4-,5+/m1/s1 | | Definition date: | 2023-05-31 | | Last modified: | 2023-10-20 | | Release date: | 2023-10-25 | | Identifier: | (2~{S},6~{R})-2,6-dimethyl-1,3-dioxane-4,4-diol |
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 | | X3T | | Name: | cyclohexa-2,5-diene-1,1-diol | | Formula: | C6 H8 O2 | | SMILES: | OC1(O)C=CCC=C1 | | InChi: | InChI=1S/C6H8O2/c7-6(8)4-2-1-3-5-6/h2-5,7-8H,1H2 | | Definition date: | 2023-05-31 | | Last modified: | 2023-10-20 | | Release date: | 2023-10-25 | | Identifier: | cyclohexa-2,5-diene-1,1-diol |
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 | | X9T | | Name: | (9M)-9-{5-chloro-6-[(3,3-dimethyl-2,3-dihydro-1-benzofuran-4-yl)oxy]-4-methylpyridin-3-yl}-2-methyl-7,9-dihydro-8H-purin-8-one | | Formula: | C22 H20 Cl N5 O3 | | SMILES: | Cc1ncc2NC(=O)N(c2n1)c1cnc(Oc2cccc3OCC(C)(C)c32)c(Cl)c1C | | InChi: | InChI=1S/C22H20ClN5O3/c1-11-14(28-19-13(27-21(28)29)8-24-12(2)26-19)9-25-20(18(11)23)31-16-7-5-6-15-17(16)22(3,4)10-30-15/h5-9H,10H2,1-4H3,(H,27,29) | | Definition date: | 2022-11-08 | | Last modified: | 2023-10-20 | | Release date: | 2023-10-25 | | Identifier: | (9M)-9-{5-chloro-6-[(3,3-dimethyl-2,3-dihydro-1-benzofuran-4-yl)oxy]-4-methylpyridin-3-yl}-2-methyl-7,9-dihydro-8H-purin-8-one |
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 | | VLW | | Name: | 5-[1-(4-methoxyphenyl)cyclopropyl]-8-(4-methylpiperazin-1-yl)-2,3-dihydroimidazo[2,1-a]isoquinoline | | Formula: | C26 H30 N4 O | | SMILES: | COc1ccc(cc1)C2(CC2)C3=Cc4cc(ccc4C5=NCCN35)N6CCN(C)CC6 | | InChi: | InChI=1S/C26H30N4O/c1-28-13-15-29(16-14-28)21-5-8-23-19(17-21)18-24(30-12-11-27-25(23)30)26(9-10-26)20-3-6-22(31-2)7-4-20/h3-8,17-18H,9-16H2,1-2H3 | | Definition date: | 2023-03-20 | | Last modified: | 2023-10-19 | | Release date: | 2023-06-14 | | Identifier: | 5-[1-(4-methoxyphenyl)cyclopropyl]-8-(4-methylpiperazin-1-yl)-2,3-dihydroimidazo[2,1-a]isoquinoline |
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 | | VMI | | Name: | [(S)-1-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-3-ium-2-yl]-1-oxidanyl-ethyl]-butoxy-phosphinic acid | | Formula: | C18 H32 N4 O11 P3 S | | SMILES: | CCCCO[P](O)(=O)[C](C)(O)c1sc(CCO[P](O)(=O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N | | InChi: | InChI=1S/C18H31N4O11P3S/c1-5-6-8-31-34(24,25)18(4,23)17-22(11-14-10-20-13(3)21-16(14)19)12(2)15(37-17)7-9-32-36(29,30)33-35(26,27)28/h10,23H,5-9,11H2,1-4H3,(H5-,19,20,21,24,25,26,27,28,29,30)/p+1/t18-/m0/s1 | | Definition date: | 2023-03-20 | | Last modified: | 2023-10-19 | | Release date: | 2023-05-10 | | Identifier: | [(1~{S})-1-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-3-ium-2-yl]-1-oxidanyl-ethyl]-butoxy-phosphinic acid |
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 | | 2VO | | Name: | Phytochromobilin, bound form | | Formula: | C33 H40 N4 O6 | | SMILES: | CC[CH]1[CH](C)C(=O)NC1=Cc2[nH]c(Cc3[nH]c(CC4=NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C | | InChi: | InChI=1S/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8,14,19-20,34-35H,2,7,9-13,15H2,1,3-6H3,(H,37,42)(H,38,39)(H,40,41)/b27-14-/t19-,20-/m1/s1 | | Definition date: | 2014-02-26 | | Last modified: | 2023-10-17 | | Release date: | 2014-07-16 | | Identifier: | 3-[5-[(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-2-[[5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid |
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 | | ZNL | | Name: | N-{7-methyl-1-[(3S)-1-(prop-2-enoyl)azepan-3-yl]-1H-benzimidazol-2-yl}-5-(prop-2-enamido)thiophene-3-carboxamide | | Formula: | C25 H27 N5 O3 S | | SMILES: | O=C(Nc1nc2cccc(C)c2n1C1CCCCN(C1)C(=O)C=C)c1cc(NC(=O)C=C)sc1 | | InChi: | InChI=1S/C25H27N5O3S/c1-4-20(31)27-21-13-17(15-34-21)24(33)28-25-26-19-11-8-9-16(3)23(19)30(25)18-10-6-7-12-29(14-18)22(32)5-2/h4-5,8-9,11,13,15,18H,1-2,6-7,10,12,14H2,3H3,(H,27,31)(H,26,28,33)/t18-/m0/s1 | | Definition date: | 2022-09-28 | | Last modified: | 2023-10-13 | | Release date: | 2023-10-18 | | Identifier: | N-{7-methyl-1-[(3S)-1-(prop-2-enoyl)azepan-3-yl]-1H-benzimidazol-2-yl}-5-(prop-2-enamido)thiophene-3-carboxamide |
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