 | | TBH | | Name: | 5-(2-{2-[(TERT-BUTOXY-HYDROXY-METHYL)-AMINO]-1-HYDROXY-3-PHENYL-PROPYLAMINO}-3-HYDROXY-3-PENTYLAMINO-PROPYL)-2-CARBOXYMETHOXY-BENZOIC ACID | | Formula: | C31 H47 N3 O9 | | SMILES: | O=C(O)c1cc(ccc1OCC(=O)O)CC(NC(O)C(NC(O)OC(C)(C)C)Cc2ccccc2)C(O)NCCCCC | | InChi: | InChI=1S/C31H47N3O9/c1-5-6-10-15-32-27(37)23(18-21-13-14-25(42-19-26(35)36)22(16-21)29(39)40)33-28(38)24(17-20-11-8-7-9-12-20)34-30(41)43-31(2,3)4/h7-9,11-14,16,23-24,27-28,30,32-34,37-38,41H,5-6,10,15,17-19H2,1-4H3,(H,35,36)(H,39,40)/t23-,24-,27+,28-,30-/m0/s1 | | Synonyms: | PNU177836 | | Definition date: | 2001-06-26 | | Last modified: | 2021-03-01 | | Identifier: | 5-[(2S,3R)-2-{[(1S,2S)-2-{[(S)-tert-butoxy(hydroxy)methyl]amino}-1-hydroxy-3-phenylpropyl]amino}-3-hydroxy-3-(pentylamino)propyl]-2-(carboxymethoxy)benzoic acid |
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 | | ROF | | Name: | 3-(CYCLOPROPYLMETHOXY)-N-(3,5-DICHLOROPYRIDIN-4-YL)-4-(DIFLUOROMETHOXY)BENZAMIDE | | Formula: | C17 H14 Cl2 F2 N2 O3 | | SMILES: | Clc3c(NC(=O)c2ccc(OC(F)F)c(OCC1CC1)c2)c(Cl)cnc3 | | InChi: | InChI=1S/C17H14Cl2F2N2O3/c18-11-6-22-7-12(19)15(11)23-16(24)10-3-4-13(26-17(20)21)14(5-10)25-8-9-1-2-9/h3-7,9,17H,1-2,8H2,(H,22,23,24) | | Synonyms: | ROFLUMILAST | | Definition date: | 2004-11-16 | | Last modified: | 2021-03-01 | | Identifier: | 3-(cyclopropylmethoxy)-N-(3,5-dichloropyridin-4-yl)-4-(difluoromethoxy)benzamide |
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 | | QVV | | Name: | benzyl [2-(4-{[2-(6-amino-9H-purin-9-yl)ethyl]carbamoyl}-5-hydroxy-6-oxo-1,6-dihydropyrimidin-2-yl)propan-2-yl]carbamate | | Formula: | C23 H25 N9 O5 | | SMILES: | CC(C)(NC(OCc1ccccc1)=O)C2=NC(=C(C(N2)=O)O)C(NCCn4c3ncnc(c3nc4)N)=O | | InChi: | InChI=1S/C23H25N9O5/c1-23(2,31-22(36)37-10-13-6-4-3-5-7-13)21-29-14(16(33)20(35)30-21)19(34)25-8-9-32-12-28-15-17(24)26-11-27-18(15)32/h3-7,11-12,33H,8-10H2,1-2H3,(H,25,34)(H,31,36)(H2,24,26,27)(H,29,30,35) | | Synonyms: | SJ000988248 | | Definition date: | 2020-01-02 | | Last modified: | 2021-03-01 | | Release date: | 2021-02-10 | | Identifier: | benzyl [2-(4-{[2-(6-amino-9H-purin-9-yl)ethyl]carbamoyl}-5-hydroxy-6-oxo-1,6-dihydropyrimidin-2-yl)propan-2-yl]carbamate |
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 | | NZH | | Name: | (2S)-2-AMINO-3-[1-(1H-TETRAAZOL-5-YL)-1H-IMIDAZOL-4-YL]PROPANAL | | Formula: | C7 H9 N7 O | | SMILES: | O=CC(N)Cc2ncn(c1nnnn1)c2 | | InChi: | InChI=1S/C7H9N7O/c8-5(3-15)1-6-2-14(4-9-6)7-10-12-13-11-7/h2-5H,1,8H2,(H,10,11,12,13)/t5-/m0/s1 | | Synonyms: | TETRAZOLYL HISTIDINE | | Definition date: | 2004-12-28 | | Last modified: | 2021-03-01 | | Identifier: | (2S)-2-amino-3-[1-(1H-tetrazol-5-yl)-1H-imidazol-4-yl]propanal |
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 | | TBL | | Name: | N-[(4-methoxyphenyl)sulfonyl]-D-alanine | | Formula: | C10 H13 N O5 S | | SMILES: | O=C(O)C(NS(=O)(=O)c1ccc(OC)cc1)C | | InChi: | InChI=1S/C10H13NO5S/c1-7(10(12)13)11-17(14,15)9-5-3-8(16-2)4-6-9/h3-7,11H,1-2H3,(H,12,13)/t7-/m1/s1 | | Synonyms: | (R)-2-(4-methoxyphenylsulfonamido)propanoic acid | | Definition date: | 2008-09-18 | | Last modified: | 2021-03-01 | | Identifier: | N-[(4-methoxyphenyl)sulfonyl]-D-alanine |
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 | | ZPC | | Name: | (5R)-6-(5-chloropyridin-2-yl)-7-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazin-5-yl 4-methylpiperazine-1-carboxylate | | Formula: | C17 H17 Cl N6 O3 | | SMILES: | O=C(OC3c1nccnc1C(=O)N3c2ncc(Cl)cc2)N4CCN(C)CC4 | | InChi: | InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3/t16-/m1/s1 | | Synonyms: | R-ZOPICLONE | | Definition date: | 2011-11-25 | | Last modified: | 2021-03-01 | | Release date: | 2012-10-12 | | Identifier: | (5R)-6-(5-chloropyridin-2-yl)-7-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyrazin-5-yl 4-methylpiperazine-1-carboxylate |
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 | | TBQ | | Name: | (3~{R})-1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol | | Formula: | C16 H22 Cl N3 O | | SMILES: | CC(C)(C)[C](O)(CCc1ccc(Cl)cc1)Cn2cncn2 | | InChi: | InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3/t16-/m0/s1 | | Synonyms: | (R)-tebuconazole | | Definition date: | 2015-10-20 | | Last modified: | 2021-03-01 | | Release date: | 2016-02-10 | | Identifier: | (3~{R})-1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol |
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 | | ZPH | | Name: | methyl (2S)-2-{[(R)-[(1R)-1-amino-3-methylbutyl](hydroxy)phosphoryl]oxy}-3-phenylpropanoate | | Formula: | C15 H24 N O5 P | | SMILES: | O=C(OC)C(OP(=O)(O)C(N)CC(C)C)Cc1ccccc1 | | InChi: | InChI=1S/C15H24NO5P/c1-11(2)9-14(16)22(18,19)21-13(15(17)20-3)10-12-7-5-4-6-8-12/h4-8,11,13-14H,9-10,16H2,1-3H3,(H,18,19)/t13-,14+/m0/s1 | | Synonyms: | LP(0)PHEOMe | | Definition date: | 2010-10-22 | | Last modified: | 2021-03-01 | | Identifier: | methyl (2S)-2-{[(R)-[(1R)-1-amino-3-methylbutyl](hydroxy)phosphoryl]oxy}-3-phenylpropanoate |
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 | | RAT | | Name: | D-arabinaric acid | | Formula: | C5 H8 O7 | | SMILES: | O=C(O)C(O)C(O)C(O)C(=O)O | | InChi: | InChI=1S/C5H8O7/c6-1(2(7)4(9)10)3(8)5(11)12/h1-3,6-8H,(H,9,10)(H,11,12)/t2-,3-/m0/s1 | | Synonyms: | D-arabinarate | | Definition date: | 2009-05-26 | | Last modified: | 2021-03-01 | | Identifier: | D-arabinaric acid |
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 | | ROS | | Name: | N,N'-TETRAMETHYL-ROSAMINE | | Formula: | C23 H23 N2 O | | SMILES: | O2c1cc(ccc1C(=C3C2=CC(=[N+](/C)C)C=C3)c4ccccc4)N(C)C | | InChi: | InChI=1S/C23H23N2O/c1-24(2)17-10-12-19-21(14-17)26-22-15-18(25(3)4)11-13-20(22)23(19)16-8-6-5-7-9-16/h5-15H,1-4H3/q+1 | | Synonyms: | (6-DIMETHYLAMINO-9-PHENYL-XANTHEN-3-YLIDENE)-DIMETHYL-AMMONIUM | | Definition date: | 2000-05-22 | | Last modified: | 2021-03-01 | | Identifier: | N-[6-(dimethylamino)-9-phenyl-3H-xanthen-3-ylidene]-N-methylmethanaminium |
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 | | ZPN | | Name: | (2Z,4E)-N-[(S)-[(1S,2E,5S,8E,10Z,17S)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10-trien-5-yl](hydroxy)methyl]hexa-2,4-dienamide | | Formula: | C29 H39 N O6 | | SMILES: | O=C(/C=CC=CC)NC(O)C1OC(=O)C=CC=C(CC(=O)CCCC2OC(C=C(C)C1)CC(=C)/C2)C | | InChi: | InChI=1S/C29H39NO6/c1-5-6-7-13-27(32)30-29(34)26-19-22(4)18-25-17-21(3)16-24(35-25)12-9-11-23(31)15-20(2)10-8-14-28(33)36-26/h5-8,10,13-14,18,24-26,29,34H,3,9,11-12,15-17,19H2,1-2,4H3,(H,30,32)/b6-5+,13-7-,14-8+,20-10-,22-18+/t24-,25-,26-,29-/m0/s1 | | Synonyms: | (-)-ZAMPANOLIDE (Bound form) | | Definition date: | 2012-12-20 | | Last modified: | 2021-03-01 | | Release date: | 2013-01-18 | | Identifier: | (2Z,4E)-N-[(S)-[(1S,2E,5S,8E,10Z,17S)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10-trien-5-yl](hydroxy)methyl]hexa-2,4-dienamide |
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 | | WR7 | | Name: | 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl [(1R)-2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]carbamate | | Formula: | C13 H14 Cl3 N7 O4 | | SMILES: | ClC(Cl)(Cl)C(Nc1ncccn1)NC(=O)OCCn2c(cnc2C)[N+]([O-])=O | | InChi: | InChI=1S/C13H14Cl3N7O4/c1-8-19-7-9(23(25)26)22(8)5-6-27-12(24)21-10(13(14,15)16)20-11-17-3-2-4-18-11/h2-4,7,10H,5-6H2,1H3,(H,21,24)(H,17,18,20)/t10-/m1/s1 | | Synonyms: | apcin | | Definition date: | 2013-10-22 | | Last modified: | 2021-03-01 | | Release date: | 2014-08-20 | | Identifier: | 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl [(1R)-2,2,2-trichloro-1-(pyrimidin-2-ylamino)ethyl]carbamate |
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 | | ZPR | | Name: | N-BENZYLOXYCARBONYL-L-PROLYL-L-PROLINAL | | Formula: | C18 H22 N2 O4 | | SMILES: | O=C(N1C(C=O)CCC1)C3N(C(=O)OCc2ccccc2)CCC3 | | InChi: | InChI=1S/C18H22N2O4/c21-12-15-8-4-10-19(15)17(22)16-9-5-11-20(16)18(23)24-13-14-6-2-1-3-7-14/h1-3,6-7,12,15-16H,4-5,8-11,13H2/t15-,16-/m0/s1 | | Synonyms: | Z-PRO-PROLINAL | | Definition date: | 1999-07-08 | | Last modified: | 2021-03-01 | | Identifier: | benzyl (2S)-2-{[(2S)-2-formylpyrrolidin-1-yl]carbonyl}pyrrolidine-1-carboxylate |
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 | | W8R | | Name: | 5-(7-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY)HEPTYL)-3-METHYL ISOXAZOLE | | Formula: | C21 H28 N2 O3 | | SMILES: | N1=C(OCC1C)c3ccc(OCCCCCCCc2onc(c2)C)cc3 | | InChi: | InChI=1S/C21H28N2O3/c1-16-14-20(26-23-16)8-6-4-3-5-7-13-24-19-11-9-18(10-12-19)21-22-17(2)15-25-21/h9-12,14,17H,3-8,13,15H2,1-2H3/t17-/m1/s1 | | Synonyms: | COMPOUND I(R) | | Definition date: | 1999-07-08 | | Last modified: | 2021-03-01 | | Identifier: | 3-methyl-5-(7-{4-[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}heptyl)isoxazole |
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 | | NZZ | | Name: | (2Z)-3,7-dimethylocta-2,6-dien-1-ol | | Formula: | C10 H18 O | | SMILES: | C/C(C)=C/CCC(C)=[C@H]CO | | InChi: | InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7- | | Synonyms: | nerol | | Definition date: | 2019-06-27 | | Last modified: | 2021-03-01 | | Release date: | 2020-07-01 | | Identifier: | (2Z)-3,7-dimethylocta-2,6-dien-1-ol |
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 | | VDM | | Name: | (1S,2S,3R,6S)-4-(HYDROXYMETHYL)-6-{[(1S,2S,3S,4R,5R)-2,3,4-TRIHYDROXY-5-(HYDROXYMETHYL)CYCLOHEXYL]AMINO}CYCLOHEX-4-ENE-1,2,3-TRIOL | | Formula: | C14 H25 N O8 | | SMILES: | OC2C(NC1C=C(CO)C(O)C(O)C1O)CC(C(O)C2O)CO | | InChi: | InChI=1S/C14H25NO8/c16-3-5-1-7(11(20)13(22)9(5)18)15-8-2-6(4-17)10(19)14(23)12(8)21/h1,6-23H,2-4H2/t6-,7+,8+,9-,10-,11+,12+,13+,14+/m1/s1 | | Synonyms: | VALIDOXYLAMINE | | Definition date: | 2007-01-25 | | Last modified: | 2021-03-01 | | Identifier: | (1S,2S,3R,6S)-4-(hydroxymethyl)-6-{[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino}cyclohex-4-ene-1,2,3-triol |
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 | | SIP | | Name: | 8-[4-(4-fluorophenyl)-4-oxidanylidene-butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one | | Formula: | C23 H26 F N3 O2 | | SMILES: | Fc1ccc(cc1)C(=O)CCCN2CCC3(CC2)N(CNC3=O)c4ccccc4 | | InChi: | InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29) | | Synonyms: | Spiperone | | Definition date: | 2017-08-08 | | Last modified: | 2021-03-01 | | Release date: | 2020-12-30 | | Identifier: | 8-[4-(4-fluorophenyl)-4-oxidanylidene-butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one |
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 | | SIS | | Name: | (1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside | | Formula: | C19 H37 N5 O7 | | SMILES: | O(C2C(O)C(OC1OC(=CCC1N)CN)C(N)CC2N)C3OCC(O)(C(NC)C3O)C | | InChi: | InChI=1S/C19H37N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,24-27H,4-7,20-23H2,1-2H3/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+/m1/s1 | | Synonyms: | Sisomicin | | Definition date: | 2012-06-12 | | Last modified: | 2021-03-01 | | Identifier: | (1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside |
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 | | TCE | | Name: | 3,3',3''-phosphanetriyltripropanoic acid | | Formula: | C9 H15 O6 P | | SMILES: | O=C(O)CCP(CCC(=O)O)CCC(=O)O | | InChi: | InChI=1S/C9H15O6P/c10-7(11)1-4-16(5-2-8(12)13)6-3-9(14)15/h1-6H2,(H,10,11)(H,12,13)(H,14,15) | | Synonyms: | 3-[bis(2-carboxyethyl)phosphanyl]propanoic acid | | Definition date: | 2009-01-12 | | Last modified: | 2021-03-01 | | Identifier: | 3,3',3''-phosphanetriyltripropanoic acid |
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 | | VDY | | Name: | 3-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANOL | | Formula: | C27 H44 O2 | | SMILES: | OC3CC(=C/C=C1CCCC2(C)C(C(C)CCCC(O)(C)C)CCC12)/C(=C)CC3 | | InChi: | InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1 | | Synonyms: | 25-HYDROXYVITAMIN D3 | | Definition date: | 2001-05-18 | | Last modified: | 2021-03-01 | | Identifier: | (3S,5Z,14beta,17alpha)-9,10-secocholesta-5,7,10-triene-3,25-diol |
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 | | RPG | | Name: | (13E,15S)-15-hydroxy-9-oxoprosta-10,13-dien-1-oic acid | | Formula: | C20 H32 O4 | | SMILES: | CCCCC[CH](O)C=C[CH]1C=CC(=O)[CH]1CCCCCCC(O)=O | | InChi: | InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+/m0/s1 | | Synonyms: | PROSTAGLANDIN A1 (PGA1) | | Definition date: | 2017-08-17 | | Last modified: | 2021-03-01 | | Release date: | 2018-12-26 | | Identifier: | 7-[(1~{R},5~{S})-2-oxidanylidene-5-[(~{E},3~{S})-3-oxidanyloct-1-enyl]cyclopent-3-en-1-yl]heptanoic acid |
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 | | Z70 | | Name: | (2S)-2-amino-4-(2-amino-1H-imidazol-5-yl)butanoic acid | | Formula: | C7 H12 N4 O2 | | SMILES: | O=C(O)C(N)CCc1cnc(N)n1 | | InChi: | InChI=1S/C7H12N4O2/c8-5(6(12)13)2-1-4-3-10-7(9)11-4/h3,5H,1-2,8H2,(H,12,13)(H3,9,10,11)/t5-/m0/s1 | | Synonyms: | 2-aminohomohistidine | | Definition date: | 2010-04-08 | | Last modified: | 2021-03-01 | | Identifier: | (2S)-2-amino-4-(2-amino-1H-imidazol-5-yl)butanoic acid |
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 | | XOC | | Name: | N-phenothiazin-10-yl-2-piperidin-1-yl-ethanamide | | Formula: | C19 H21 N3 O S | | SMILES: | O=C(CN1CCCCC1)NN2c3ccccc3Sc4ccccc24 | | InChi: | InChI=1S/C19H21N3OS/c23-19(14-21-12-6-1-7-13-21)20-22-15-8-2-4-10-17(15)24-18-11-5-3-9-16(18)22/h2-5,8-11H,1,6-7,12-14H2,(H,20,23) | | Synonyms: | FD44 | | Definition date: | 2015-07-27 | | Last modified: | 2021-03-01 | | Release date: | 2017-01-25 | | Identifier: | N-phenothiazin-10-yl-2-piperidin-1-yl-ethanamide |
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 | | TCI | | Name: | (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol | | Formula: | C21 H30 O2 | | SMILES: | CCCCCc1cc(O)c2[CH]3C=C(C)CC[CH]3C(C)(C)Oc2c1 | | InChi: | InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1 | | Synonyms: | Tetrahydrocannabinol | | Definition date: | 2010-02-23 | | Last modified: | 2021-03-01 | | Identifier: | (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]isochromen-1-ol |
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 | | XOG | | Name: | (2E,6E)-2,6-dimethylocta-2,6-dienedial | | Formula: | C10 H14 O2 | | SMILES: | O=C[C@H]=C(C)CC[C@H]=C(C)C=O | | InChi: | InChI=1S/C10H14O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-8H,3-4H2,1-2H3/b9-6+,10-5+ | | Synonyms: | 8-oxogeranial | | Definition date: | 2015-07-27 | | Last modified: | 2021-03-01 | | Release date: | 2015-11-04 | | Identifier: | (2E,6E)-2,6-dimethylocta-2,6-dienedial |
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