| 6EU | Name: | resiniferatoxin | Formula: | C37 H40 O9 | SMILES: | COc1cc(ccc1O)CC(=O)OCC=3CC2(C(C=C(C2=O)C)C54C(C=3)C6C(CC4C)(OC(O5)(O6)Cc7ccccc7)C(=C)C)O | InChi: | InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27+,30-,33-,34-,35-,36-,37-/m1/s1 | Synonyms: | RTX | Definition date: | 2016-03-23 | Last modified: | 2021-03-01 | Release date: | 2016-05-25 | Identifier: | [(2S,3aR,3bS,6aR,9aR,9bR,10R,11aR)-2-benzyl-6a-hydroxy-8,10-dimethyl-7-oxo-11a-(prop-1-en-2-yl)-3a,6,6a,7,9a,10,11,11a-octahydro-2H,3bH-2,9b-epoxyazuleno[4',5':5,6]benzo[1,2-d][1,3]dioxol-5-yl]methyl (4-hydroxy-3-methoxyphenyl)acetate |
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| 6F0 | Name: | 2-azanyl-6-fluoranyl-benzoic acid | Formula: | C7 H6 F N O2 | SMILES: | O=C(O)c1c(F)cccc1N | InChi: | InChI=1S/C7H6FNO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,9H2,(H,10,11) | Synonyms: | 6-fluoroanthranilate | Definition date: | 2014-02-06 | Last modified: | 2021-03-01 | Release date: | 2014-04-23 | Identifier: | 2-amino-6-fluorobenzoic acid |
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| 6FE | Name: | 4-[[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]-(4-methoxyphenyl)methyl]-N,N-dimethyl-aniline | Formula: | C24 H28 N2 O | SMILES: | COc1ccc(cc1)[C](=[C]2C=C[CH](C=C2)N(C)C)c3ccc(cc3)N(C)C | InChi: | InChI=1S/C24H28N2O/c1-25(2)21-12-6-18(7-13-21)24(20-10-16-23(27-5)17-11-20)19-8-14-22(15-9-19)26(3)4/h6-17,21H,1-5H3/b24-18-/t21-/m0/s1 | Synonyms: | MALACHITE GREEN DERIVATIVE MG-2P | Definition date: | 2015-07-27 | Last modified: | 2021-03-01 | Release date: | 2016-02-03 | Identifier: | 4-[[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]-(4-methoxyphenyl)methyl]-N,N-dimethyl-aniline |
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| 6FP | Name: | 2-amino-4-oxo-3,4-dihydropteridine-6-carbaldehyde | Formula: | C7 H5 N5 O2 | SMILES: | O=Cc2nc1c(N=C(N)NC1=O)nc2 | InChi: | InChI=1S/C7H5N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h1-2H,(H3,8,9,11,12,14) | Synonyms: | 6-formylpterin | Definition date: | 2012-09-04 | Last modified: | 2021-03-01 | Release date: | 2012-10-12 | Identifier: | 2-amino-4-oxo-3,4-dihydropteridine-6-carbaldehyde |
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| 6G4 | Name: | 4-oxononanoyl lysine | Formula: | C15 H28 N2 O4 | SMILES: | CCCCCC(=O)CCC(=O)NCCCC[CH](N)C(O)=O | InChi: | InChI=1S/C15H28N2O4/c1-2-3-4-7-12(18)9-10-14(19)17-11-6-5-8-13(16)15(20)21/h13H,2-11,16H2,1H3,(H,17,19)(H,20,21)/t13-/m0/s1 | Synonyms: | Nepsilon | Definition date: | 2016-05-12 | Last modified: | 2021-03-01 | Release date: | 2017-05-03 | Identifier: | (2~{S})-2-azanyl-6-(4-oxidanylidenenonanoylamino)hexanoic acid |
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| 6GU | Name: | 6-chloroguanine | Formula: | C5 H4 Cl N5 | SMILES: | Clc2nc(nc1c2ncn1)N | InChi: | InChI=1S/C5H4ClN5/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H3,7,8,9,10,11) | Synonyms: | 6-chloro-9H-purin-2-amine | Definition date: | 2008-08-26 | Last modified: | 2021-03-01 | Identifier: | 6-chloro-9H-purin-2-amine |
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| 6GY | Name: | 5-chloro-N~4~-[2-(dimethylphosphoryl)phenyl]-N~2~-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}pyrimidine-2,4-diamine | Formula: | C29 H39 Cl N7 O2 P | SMILES: | c1(cnc(nc1Nc2c(P(C)(=O)C)cccc2)Nc3ccc(cc3OC)N4CCC(CC4)N5CCN(CC5)C)Cl | InChi: | InChI=1S/C29H39ClN7O2P/c1-35-15-17-37(18-16-35)21-11-13-36(14-12-21)22-9-10-24(26(19-22)39-2)33-29-31-20-23(30)28(34-29)32-25-7-5-6-8-27(25)40(3,4)38/h5-10,19-21H,11-18H2,1-4H3,(H2,31,32,33,34) | Synonyms: | Brigatinib | Definition date: | 2016-04-07 | Last modified: | 2021-03-01 | Release date: | 2016-05-25 | Identifier: | 5-chloro-N~4~-[2-(dimethylphosphoryl)phenyl]-N~2~-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}pyrimidine-2,4-diamine |
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| 6HS | Name: | (1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2S,3R)-3-amino-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside | Formula: | C19 H36 N4 O8 | SMILES: | O(C2C(O)C(OC1OC(=CCC1N)CO)C(N)CC2N)C3OCC(O)(C(NC)C3O)C | InChi: | InChI=1S/C19H36N4O8/c1-19(27)7-28-18(13(26)16(19)23-2)31-15-11(22)5-10(21)14(12(15)25)30-17-9(20)4-3-8(6-24)29-17/h3,9-18,23-27H,4-7,20-22H2,1-2H3/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+/m1/s1 | Synonyms: | 6'-hydroxysisomicin | Definition date: | 2012-09-03 | Last modified: | 2021-03-01 | Release date: | 2013-04-03 | Identifier: | (1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2S,3R)-3-amino-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside |
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| 6JR | Name: | 3-[(2S,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-phenyl-3,4-dihydro-9H-imidazo[1,2-a]purin-9-one | Formula: | C18 H16 N5 O7 P | SMILES: | n54C(c3ncn(C2OC1COP(OC1C2O)(O)=O)c3Nc4nc(c5)c6ccccc6)=O | InChi: | InChI=1S/C18H16N5O7P/c24-13-14-11(7-28-31(26,27)30-14)29-17(13)23-8-19-12-15(23)21-18-20-10(6-22(18)16(12)25)9-4-2-1-3-5-9/h1-6,8,11,13-14,17,24H,7H2,(H,20,21)(H,26,27)/t11-,13-,14-,17-/m1/s1 | Synonyms: | PET-cGMP | Definition date: | 2016-04-19 | Last modified: | 2021-03-01 | Release date: | 2017-08-09 | Identifier: | 3-[(2S,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-phenyl-3,4-dihydro-9H-imidazo[1,2-a]purin-9-one |
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| 6L4 | Name: | ~{N}-[2-[5-chloranyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide | Formula: | C17 H15 Cl N6 O2 | SMILES: | Cn1cc(Nc2ncc(Cl)c(Oc3ccccc3NC(=O)C=C)n2)cn1 | InChi: | InChI=1S/C17H15ClN6O2/c1-3-15(25)22-13-6-4-5-7-14(13)26-16-12(18)9-19-17(23-16)21-11-8-20-24(2)10-11/h3-10H,1H2,2H3,(H,22,25)(H,19,21,23) | Synonyms: | N-(2-((5-chloro-2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)oxy)phenyl)acrylamide | Definition date: | 2016-04-26 | Last modified: | 2021-03-01 | Release date: | 2017-02-15 | Identifier: | ~{N}-[2-[5-chloranyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide |
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| 6LD | Name: | Sacubitrilat | Formula: | C22 H25 N O5 | SMILES: | c1(ccc(CC(NC(CCC(=O)O)=O)CC(C)C(O)=O)cc1)c2ccccc2 | InChi: | InChI=1S/C22H25NO5/c1-15(22(27)28)13-19(23-20(24)11-12-21(25)26)14-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,15,19H,11-14H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t15-,19+/m1/s1 | Synonyms: | LBQ657 | Definition date: | 2016-04-29 | Last modified: | 2021-03-01 | Release date: | 2016-06-15 | Identifier: | (2R,4S)-5-([1,1'-biphenyl]-4-yl)-4-[(3-carboxypropanoyl)amino]-2-methylpentanoic acid |
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| 6O2 | Name: | [(2~{R},3~{S},4~{R},5~{R})-5-[6-[(3-ethynylphenyl)amino]purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl sulfamate | Formula: | C18 H18 N6 O6 S | SMILES: | N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(Nc4cccc(c4)C#C)ncnc23 | InChi: | InChI=1S/C18H18N6O6S/c1-2-10-4-3-5-11(6-10)23-16-13-17(21-8-20-16)24(9-22-13)18-15(26)14(25)12(30-18)7-29-31(19,27)28/h1,3-6,8-9,12,14-15,18,25-26H,7H2,(H2,19,27,28)(H,20,21,23)/t12-,14-,15-,18-/m1/s1 | Synonyms: | ABPA3 | Definition date: | 2016-05-30 | Last modified: | 2021-03-01 | Release date: | 2017-06-14 | Identifier: | [(2~{R},3~{S},4~{R},5~{R})-5-[6-[(3-ethynylphenyl)amino]purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl sulfamate |
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| 6OJ | Name: | 7,8-bis(chloranyl)-9-methyl-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one | Formula: | C12 H10 Cl2 N2 O | SMILES: | Clc1ccc2c(c1Cl)n(c3c2CCNC3=O)C | InChi: | InChI=1S/C12H10Cl2N2O/c1-16-10-6(2-3-8(13)9(10)14)7-4-5-15-12(17)11(7)16/h2-3H,4-5H2,1H3,(H,15,17) | Synonyms: | Dihydro-Bauerine C | Definition date: | 2012-05-03 | Last modified: | 2021-03-01 | Identifier: | 7,8-dichloro-9-methyl-2,3,4,9-tetrahydro-1H-beta-carbolin-1-one |
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| 6PH | Name: | (1R)-2-(phosphonooxy)-1-[(tridecanoyloxy)methyl]ethyl pentadecanoate | Formula: | C31 H61 O8 P | SMILES: | O=P(O)(OCC(OC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCC)O | InChi: | InChI=1S/C31H61O8P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-31(33)39-29(28-38-40(34,35)36)27-37-30(32)25-23-21-19-17-14-12-10-8-6-4-2/h29H,3-28H2,1-2H3,(H2,34,35,36)/t29-/m1/s1 | Synonyms: | PHOSPHATIDIC ACID | Definition date: | 2008-04-30 | Last modified: | 2021-03-01 | Identifier: | (1R)-2-(phosphonooxy)-1-[(tridecanoyloxy)methyl]ethyl pentadecanoate |
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| 6QC | Name: | ~{N}-[(2~{S})-1-[[(2~{R})-2,3-dimethylbutyl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid | Formula: | C21 H36 N3 O5 P | SMILES: | CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NC[CH](C)C(C)C | InChi: | InChI=1S/C21H36N3O5P/c1-15(2)11-19(20(25)22-12-17(5)16(3)4)24-30(27,28)14-23-21(26)29-13-18-9-7-6-8-10-18/h6-10,15-17,19H,11-14H2,1-5H3,(H,22,25)(H,23,26)(H2,24,27,28)/t17-,19-/m0/s1 | Synonyms: | JC148 | Definition date: | 2016-05-23 | Last modified: | 2021-03-01 | Release date: | 2016-12-21 | Identifier: | ~{N}-[(2~{S})-1-[[(2~{R})-2,3-dimethylbutyl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid |
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| HL0 | Name: | N-[(3S)-2-oxotetrahydrofuran-3-yl]decanamide | Formula: | C14 H25 N O3 | SMILES: | O=C1OCCC1NC(=O)CCCCCCCCC | InChi: | InChI=1S/C14H25NO3/c1-2-3-4-5-6-7-8-9-13(16)15-12-10-11-18-14(12)17/h12H,2-11H2,1H3,(H,15,16)/t12-/m0/s1 | Synonyms: | N-decanoyl-L-homoserine lactone | Definition date: | 2011-02-15 | Last modified: | 2021-03-01 | Identifier: | N-[(3S)-2-oxotetrahydrofuran-3-yl]decanamide |
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| HM6 | Name: | 4-(4-(hydroxymethyl)-1h-1,2,3-triazol-1-yl)pyridine-2,6-dicarboxylic acid | Formula: | C10 H8 N4 O5 | SMILES: | O=C(O)c1nc(cc(c1)n2nnc(c2)CO)C(=O)O | InChi: | InChI=1S/C10H8N4O5/c15-4-5-3-14(13-12-5)6-1-7(9(16)17)11-8(2-6)10(18)19/h1-3,15H,4H2,(H,16,17)(H,18,19) | Synonyms: | HYDROXYMETHYLTRIAZOLE DIPICOLINIC ACID | Definition date: | 2012-09-13 | Last modified: | 2021-03-01 | Release date: | 2012-11-09 | Identifier: | 4-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]pyridine-2,6-dicarboxylic acid |
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| HMD | Name: | 4-(5-AMINO-4-OXO-4H-PYRAZOL-3-YL)-2-BROMO-4,5,6,7-TETRAHYDRO-3AH-PYRROLO[2,3-C]AZEPIN-8-ONE | Formula: | C11 H10 Br N5 O2 | SMILES: | O=C1N=C(N=C1C3CCNC(=O)C2=NC(Br)=CC23)N | InChi: | InChI=1S/C11H10BrN5O2/c12-6-3-5-4(7-10(19)17-11(13)16-7)1-2-14-9(18)8(5)15-6/h3-5H,1-2H2,(H,14,18)(H2,13,17,19)/t4-,5-/m0/s1 | Synonyms: | HYMENIALDISINE | Definition date: | 1999-12-16 | Last modified: | 2021-03-01 | Identifier: | (3aR,4S)-4-(2-amino-4-oxo-4H-imidazol-5-yl)-2-bromo-4,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8(3aH)-one |
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| HMG | Name: | 3-HYDROXY-3-METHYLGLUTARYL-COENZYME A | Formula: | C27 H39 N7 O20 P3 S | SMILES: | [O-]C(=O)CC(O)(C)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP([O-])([O-])=O | InChi: | InChI=1S/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-5/t14-,19-,20-,21+,25-,27+/m1/s1 | Synonyms: | (S)-HMG-COA | Definition date: | 1999-07-08 | Last modified: | 2021-03-01 | Identifier: | (9R,21S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)tetrahydrofuran-2-yl]-9,21-dihydroxy-8,8,21-trimethyl-3,5-dioxido-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphatricosan-23-oate 3,5-dioxide (non-preferred name) |
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| HMY | Name: | (1aR,8S,13S,14S,15aR)-5,13,14-trihydroxy-3-methoxy-8-methyl-8,9,13,14,15,15a-hexahydro-6H-oxireno[k][2]benzoxacyclotetradecine-6,12(1aH)-dione | Formula: | C19 H22 O8 | SMILES: | O=C3C=CCC(OC(=O)c1c(cc(OC)cc1O)C2OC2CC(O)C3O)C | InChi: | InChI=1S/C19H22O8/c1-9-4-3-5-12(20)17(23)14(22)8-15-18(27-15)11-6-10(25-2)7-13(21)16(11)19(24)26-9/h3,5-7,9,14-15,17-18,21-23H,4,8H2,1-2H3/t9-,14-,15+,17+,18+/m0/s1 | Synonyms: | Hypothemycin | Definition date: | 2008-02-19 | Last modified: | 2021-03-01 | Identifier: | (1aR,8S,10Z,13S,14S,15aR)-5,13,14-trihydroxy-3-methoxy-8-methyl-8,9,13,14,15,15a-hexahydro-6H-oxireno[k][2]benzoxacyclotetradecine-6,12(1aH)-dione |
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| HNC | Name: | S-[(1S,2R)-2-hydroxy-1-(2-oxoethyl)heptyl]-L-cysteine | Formula: | C12 H23 N O4 S | SMILES: | O=C(O)C(N)CSC(C(O)CCCCC)CC=O | InChi: | InChI=1S/C12H23NO4S/c1-2-3-4-5-10(15)11(6-7-14)18-8-9(13)12(16)17/h7,9-11,15H,2-6,8,13H2,1H3,(H,16,17)/t9-,10+,11-/m0/s1 | Synonyms: | Cysteine covalently modified with 4-hydroxy-2-nonenal | Definition date: | 2009-09-17 | Last modified: | 2021-03-01 | Identifier: | S-[(3S,4R)-4-hydroxy-1-oxononan-3-yl]-L-cysteine |
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| HNJ | Name: | 3-{[2-(pyrrolidin-1-yl)phenyl]amino}-1H-1lambda~6~,2-benzothiazole-1,1-dione | Formula: | C17 H17 N3 O2 S | SMILES: | C1CN(CC1)c2c(cccc2)NC=4c3c(cccc3)S(=O)(=O)N=4 | InChi: | InChI=1S/C17H17N3O2S/c21-23(22)16-10-4-1-7-13(16)17(19-23)18-14-8-2-3-9-15(14)20-11-5-6-12-20/h1-4,7-10H,5-6,11-12H2,(H,18,19) | Synonyms: | (3-Chloro-Phenyl)-acetic acid (S)-1-(2-tert-butoxycarbonylamino-acetyl)-pyrrolidin-2-ylmethyl ester | Definition date: | 2018-07-16 | Last modified: | 2021-03-01 | Release date: | 2019-02-13 | Identifier: | 3-{[2-(pyrrolidin-1-yl)phenyl]amino}-1H-1lambda~6~,2-benzothiazole-1,1-dione |
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| HNK | Name: | 5-[(2R)-1-methylpyrrolidin-2-yl]pyridin-2-ol | Formula: | C10 H14 N2 O | SMILES: | n1cc(ccc1O)C2N(C)CCC2 | InChi: | InChI=1S/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/t9-/m1/s1 | Synonyms: | 6-hydroxy-D-nicotine | Definition date: | 2010-06-17 | Last modified: | 2021-03-01 | Identifier: | 5-[(2R)-1-methylpyrrolidin-2-yl]pyridin-2-ol |
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| HNL | Name: | 5-[(2S)-1-methylpyrrolidin-2-yl]pyridin-2-ol | Formula: | C10 H14 N2 O | SMILES: | n1cc(ccc1O)C2N(C)CCC2 | InChi: | InChI=1S/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/t9-/m0/s1 | Synonyms: | 6-hydroxy-L-nicotine | Definition date: | 2009-10-14 | Last modified: | 2021-03-01 | Identifier: | 5-[(2S)-1-methylpyrrolidin-2-yl]pyridin-2-ol |
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| HOE | Name: | 2'-(4-HYDROXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE | Formula: | C25 H25 N6 O | SMILES: | Oc1ccc(cc1)c3nc2ccc(cc2n3)c6nc4c(cc(cc4)N5CC[NH+](CC5)C)n6 | InChi: | InChI=1S/C25H24N6O/c1-30-10-12-31(13-11-30)18-5-9-21-23(15-18)29-25(27-21)17-4-8-20-22(14-17)28-24(26-20)16-2-6-19(32)7-3-16/h2-9,14-15,32H,10-13H2,1H3,(H,26,28)(H,27,29)/p+1 | Synonyms: | HOECHST 33258 | Definition date: | 1999-07-08 | Last modified: | 2021-03-01 | Identifier: | 4-[2'-(4-hydroxyphenyl)-1H,3'H-2,5'-bibenzimidazol-6-yl]-1-methylpiperazin-1-ium |
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