 | | P1A | | Name: | 2,3,14,20,22-PENTAHYDROXYCHOLEST-7-EN-6-ONE | | Formula: | C27 H44 O6 | | SMILES: | O=C1C=C3C(C2(CC(O)C(O)CC12)C)CCC4(C)C(C(O)(C)C(O)CCC(C)C)CCC34O | | InChi: | InChI=1S/C27H44O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h12,15-16,18,20-23,29-33H,6-11,13-14H2,1-5H3/t16-,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1 | | Synonyms: | PONASTERONE A | | Definition date: | 2003-09-25 | | Last modified: | 2020-05-27 | | Identifier: | (2alpha,3alpha,5alpha,22R)-2,3,14,20,22-pentahydroxycholest-7-en-6-one |
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 | | P30 | | Name: | 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-{7-[2-(morpholin-4-yl)ethoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl}phenyl)urea | | Formula: | C29 H32 N6 O4 S | | SMILES: | O=C(Nc1noc(c1)C(C)(C)C)Nc6ccc(c4nc5sc3c(ccc(OCCN2CCOCC2)c3)n5c4)cc6 | | InChi: | InChI=1S/C29H32N6O4S/c1-29(2,3)25-17-26(33-39-25)32-27(36)30-20-6-4-19(5-7-20)22-18-35-23-9-8-21(16-24(23)40-28(35)31-22)38-15-12-34-10-13-37-14-11-34/h4-9,16-18H,10-15H2,1-3H3,(H2,30,32,33,36) | | Synonyms: | Quizartinib | | Definition date: | 2014-11-14 | | Last modified: | 2020-05-27 | | Release date: | 2015-04-15 | | Identifier: | 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-{7-[2-(morpholin-4-yl)ethoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl}phenyl)urea |
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 | | P33 | | Name: | 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL | | Formula: | C14 H30 O8 | | SMILES: | O(CCOCCO)CCOCCOCCOCCOCCO | | InChi: | InChI=1S/C14H30O8/c15-1-3-17-5-7-19-9-11-21-13-14-22-12-10-20-8-6-18-4-2-16/h15-16H,1-14H2 | | Synonyms: | HEPTAETHYLENE GLYCOL | | Definition date: | 2003-04-09 | | Last modified: | 2020-05-27 | | Identifier: | 3,6,9,12,15,18-hexaoxaicosane-1,20-diol |
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 | | POG | | Name: | (20S)-2,5,8,11,14,17-HEXAMETHYL-3,6,9,12,15,18-HEXAOXAHENICOSANE-1,20-DIOL | | Formula: | C21 H44 O8 | | SMILES: | O(CC(O)C)C(COC(C)COC(C)COC(C)COC(C)COC(C)CO)C | | InChi: | InChI=1S/C21H44O8/c1-15(23)9-24-17(3)11-26-19(5)13-28-21(7)14-29-20(6)12-27-18(4)10-25-16(2)8-22/h15-23H,8-14H2,1-7H3/t15-,16?,17?,18?,19?,20?,21?/m1/s1 | | Synonyms: | POLYPROPYLENE GLYCOL | | Definition date: | 2004-09-01 | | Last modified: | 2020-05-27 | | Identifier: | (20R)-2,5,8,11,14,17-hexamethyl-3,6,9,12,15,18-hexaoxahenicosane-1,20-diol |
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 | | PSC | | Name: | (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIEN-1-AMINIUM 4-OXIDE | | Formula: | C42 H81 N O8 P | | SMILES: | O=C(OCC(OC(=O)CCCCCCCC=C/C/C=C/CCCCC)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCCCCCCCCCC | | InChi: | InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,40H,6-13,15,17-19,22-39H2,1-5H3/p+1/b16-14+,21-20-/t40-/m1/s1 | | Synonyms: | PHOSPHATIDYLCHOLINE | | Definition date: | 2003-12-02 | | Last modified: | 2020-05-27 | | Identifier: | (4S,7R,17Z,20E)-7-[(hexadecanoyloxy)methyl]-4-hydroxy-N,N,N-trimethyl-9-oxo-3,5,8-trioxa-4-phosphahexacosa-17,20-dien-1-aminium 4-oxide |
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 | | IFM | | Name: | 5-HYDROXYMETHYL-3,4-DIHYDROXYPIPERIDINE | | Formula: | C6 H13 N O3 | | SMILES: | OC1C(CO)CNCC1O | | InChi: | InChI=1S/C6H13NO3/c8-3-4-1-7-2-5(9)6(4)10/h4-10H,1-3H2/t4-,5-,6-/m1/s1 | | Synonyms: | Afegostat | | Definition date: | 2003-02-09 | | Last modified: | 2020-05-27 | | Identifier: | (3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol |
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 | | INL | | Name: | 6-[N-(3-METHOXY-PHENYL)-3-(MORPHOLIN-4-YLMETHYL)-2H-THIENO[3,2-E]-1,2-THIAZINE-1,1,-DIOXIDE]-SULFONAMIDE | | Formula: | C18 H21 N3 O6 S3 | | SMILES: | O=S(=O)(c1sc3c(c1)C=C(N(c2cccc(OC)c2)S3(=O)=O)CN4CCOCC4)N | | InChi: | InChI=1S/C18H21N3O6S3/c1-26-16-4-2-3-14(11-16)21-15(12-20-5-7-27-8-6-20)9-13-10-17(29(19,22)23)28-18(13)30(21,24)25/h2-4,9-11H,5-8,12H2,1H3,(H2,19,22,23) | | Synonyms: | AL-6629 | | Definition date: | 2001-03-20 | | Last modified: | 2020-05-27 | | Identifier: | 2-(3-methoxyphenyl)-3-(morpholin-4-ylmethyl)-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide |
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 | | INM | | Name: | 4-AMINO-6-[N-(3-METHOXYLPROPYL)-2H-THIENO[3,2-E][1,2]THIAZINE 1,1-DIOXIDE]-SULFONAMIDE | | Formula: | C10 H15 N3 O5 S3 | | SMILES: | O=S(=O)(N)c2sc1c(C(=CN(S1(=O)=O)CCCOC)N)c2 | | InChi: | InChI=1S/C10H15N3O5S3/c1-18-4-2-3-13-6-8(11)7-5-9(20(12,14)15)19-10(7)21(13,16)17/h5-6H,2-4,11H2,1H3,(H2,12,14,15) | | Synonyms: | AL-8520 | | Definition date: | 2001-03-21 | | Last modified: | 2020-05-27 | | Identifier: | 4-amino-2-(3-methoxypropyl)-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide |
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 | | INQ | | Name: | 6-[N-(3-HYDROXY-PHENYL)-3-(MORPHOLIN-4-YLMETHYL)-2H-THIENO[3,2-E]-1,2-THIAZINE-1,1,-DIOXIDE]-SULFONAMIDE | | Formula: | C17 H19 N3 O6 S3 | | SMILES: | O=S(=O)(c1sc3c(c1)C=C(N(c2cccc(O)c2)S3(=O)=O)CN4CCOCC4)N | | InChi: | InChI=1S/C17H19N3O6S3/c18-28(22,23)16-9-12-8-14(11-19-4-6-26-7-5-19)20(29(24,25)17(12)27-16)13-2-1-3-15(21)10-13/h1-3,8-10,21H,4-7,11H2,(H2,18,22,23) | | Synonyms: | AL-6619 | | Definition date: | 2001-03-21 | | Last modified: | 2020-05-27 | | Identifier: | 2-(3-hydroxyphenyl)-3-(morpholin-4-ylmethyl)-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide |
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 | | Q3G | | Name: | O-[(R)-[(2S)-2-(hexadecanoyloxy)-3-(octadecanoyloxy)propoxy](hydroxy)phosphoryl]-D-serine | | Formula: | C40 H78 N O10 P | | SMILES: | C(CCCCCCCCC)CCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(O)=O)N)OC(=O)CCCCCCCCCCCCCCC | | InChi: | InChI=1S/C40H78NO10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h36-37H,3-35,41H2,1-2H3,(H,44,45)(H,46,47)/t36-,37+/m0/s1 | | Definition date: | 2019-09-12 | | Last modified: | 2020-05-27 | | Release date: | 2019-10-23 | | Identifier: | O-[(R)-[(2S)-2-(hexadecanoyloxy)-3-(octadecanoyloxy)propoxy](hydroxy)phosphoryl]-D-serine |
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 | | EOD | | Name: | 11-[(2R,3S)-3-PENTYLOXIRAN-2-YL]UNDECANOIC ACID | | Formula: | C18 H34 O3 | | SMILES: | O=C(O)CCCCCCCCCCC1OC1CCCCC | | InChi: | InChI=1S/C18H34O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/t16-,17+/m0/s1 | | Synonyms: | (+-)-CIS-12,13-EPOXY-9(Z)-OCTADECANOIC ACID | | Definition date: | 2006-04-03 | | Last modified: | 2020-05-27 | | Identifier: | 11-[(2R,3S)-3-pentyloxiran-2-yl]undecanoic acid |
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 | | EQ3 | | Name: | (3'R)-3'-hydroxy-beta,beta-caroten-4-one | | Formula: | C40 H54 O2 | | SMILES: | CC1(CC(O)CC(C)=C1[C@H]=[C@H]C(C)=[C@H][C@H]=[C@H]C(C)=[C@H][C@H]=[C@H][C@H]=C(C)[C@H]=[C@H][C@H]=C(C)[C@H]=[C@H]C=2C(CCC(C=2C)=O)(C)C)C | | InChi: | InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-36-33(5)27-35(41)28-40(36,9)10)15-11-12-16-30(2)18-14-20-32(4)22-24-37-34(6)38(42)25-26-39(37,7)8/h11-24,35,41H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-/m1/s1 | | Synonyms: | 3'-Hydroxyechinenone | | Definition date: | 2016-12-19 | | Last modified: | 2020-05-27 | | Release date: | 2017-01-18 | | Identifier: | (3'R)-3'-hydroxy-beta,beta-caroten-4-one |
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 | | ERU | | Name: | (13Z)-docos-13-enamide | | Formula: | C22 H43 N O | | SMILES: | O=C(N)CCCCCCCCCCCC=C/CCCCCCCC | | InChi: | InChI=1S/C22H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H2,23,24)/b10-9- | | Synonyms: | Erucamide | | Definition date: | 2009-06-09 | | Last modified: | 2020-05-27 | | Identifier: | (13Z)-docos-13-enamide |
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 | | EXM | | Name: | (8alpha,10alpha,13alpha)-6-methylideneandrosta-1,4-diene-3,17-dione | | Formula: | C20 H24 O2 | | SMILES: | O=C2C=C1C(=C)CC3C(C1(C=C2)C)CCC4(C(=O)CCC34)C | | InChi: | InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1 | | Synonyms: | Exemestane | | Definition date: | 2011-06-06 | | Last modified: | 2020-05-27 | | Identifier: | (8alpha,10alpha,13alpha)-6-methylideneandrosta-1,4-diene-3,17-dione |
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 | | QRP | | Name: | (3S,8aS)-3-(1H-indol-3-ylmethyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione | | Formula: | C16 H17 N3 O2 | | SMILES: | O=C1N4C(C(=O)NC1Cc3c2ccccc2nc3)CCC4 | | InChi: | InChI=1S/C16H17N3O2/c20-15-14-6-3-7-19(14)16(21)13(18-15)8-10-9-17-12-5-2-1-4-11(10)12/h1-2,4-5,9,13-14,17H,3,6-8H2,(H,18,20)/t13-,14-/m0/s1 | | Synonyms: | Brevianamide F | | Definition date: | 2010-07-27 | | Last modified: | 2020-05-27 | | Identifier: | (3S,8aS)-3-(1H-indol-3-ylmethyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione |
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 | | R6C | | Name: | (2R)-2-{[6-(BENZYLOXY)-9-ISOPROPYL-9H-PURIN-2-YL]AMINO}BUTAN-1-OL | | Formula: | C19 H25 N5 O2 | | SMILES: | n2c1c(ncn1C(C)C)c(nc2NC(CC)CO)OCc3ccccc3 | | InChi: | InChI=1S/C19H25N5O2/c1-4-15(10-25)21-19-22-17-16(20-12-24(17)13(2)3)18(23-19)26-11-14-8-6-5-7-9-14/h5-9,12-13,15,25H,4,10-11H2,1-3H3,(H,21,22,23)/t15-/m1/s1 | | Synonyms: | O6-(R)-ROSCOVITINE | | Definition date: | 2005-01-07 | | Last modified: | 2020-05-27 | | Identifier: | (2R)-2-{[6-(benzyloxy)-9-(1-methylethyl)-9H-purin-2-yl]amino}butan-1-ol |
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 | | WM1 | | Name: | pyridine-2-carboxamide | | Formula: | C6 H6 N2 O | | SMILES: | O=C(N)c1ncccc1 | | InChi: | InChI=1S/C6H6N2O/c7-6(9)5-3-1-2-4-8-5/h1-4H,(H2,7,9) | | Synonyms: | Picolinamide | | Definition date: | 2013-10-16 | | Last modified: | 2020-05-26 | | Release date: | 2015-08-12 | | Identifier: | pyridine-2-carboxamide |
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 | | XTS | | Name: | 9-[(2R,3R,4S,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)OXOLAN-2-YL]-3H-PURINE-2,6-DIONE | | Formula: | C10 H12 N4 O6 | | SMILES: | O=C3Nc1c(ncn1C2OC(C(O)C2O)CO)C(=O)N3 | | InChi: | InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9+/m1/s1 | | Synonyms: | XANTHOSINE | | Definition date: | 2007-03-02 | | Last modified: | 2020-05-26 | | Identifier: | xanthosine |
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 | | YMP | | Name: | O-(ADENOSINE-5'-O-YL)-N-(L-TYROSYL)PHOSPHORAMIDATE | | Formula: | C19 H24 N7 O8 P | | SMILES: | O=C(NP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)Cc4ccc(O)cc4 | | InChi: | InChI=1S/C19H24N7O8P/c20-11(5-9-1-3-10(27)4-2-9)18(30)25-35(31,32)33-6-12-14(28)15(29)19(34-12)26-8-24-13-16(21)22-7-23-17(13)26/h1-4,7-8,11-12,14-15,19,27-29H,5-6,20H2,(H2,21,22,23)(H2,25,30,31,32)/t11-,12+,14+,15+,19+/m0/s1 | | Synonyms: | TYROSYL-ADENYLATE ANALOGUE | | Definition date: | 2006-05-02 | | Last modified: | 2020-05-26 | | Identifier: | 5'-O-[(S)-hydroxy(L-tyrosylamino)phosphoryl]adenosine |
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 | | 794 | | Name: | 2-[(CARBOXYCARBONYL)(1-NAPHTHYL)AMINO]BENZOIC ACID | | Formula: | C19 H13 N O5 | | SMILES: | O=C(N(c2c1ccccc1ccc2)c3ccccc3C(=O)O)C(=O)O | | InChi: | InChI=1S/C19H13NO5/c21-17(19(24)25)20(16-10-4-3-9-14(16)18(22)23)15-11-5-7-12-6-1-2-8-13(12)15/h1-11H,(H,22,23)(H,24,25) | | Synonyms: | COMPOUND 5 | | Definition date: | 2003-01-30 | | Last modified: | 2020-05-26 | | Identifier: | 2-[(carboxycarbonyl)(naphthalen-1-yl)amino]benzoic acid |
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 | | VJK | | Name: | (2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-[2,2,2-tris(fluoranyl)ethyl]butanamide | | Formula: | C18 H19 F3 N6 O | | SMILES: | C(C(Nc1ccnc(n1)c2cnc3c2cccn3)(C)C(NCC(F)(F)F)=O)C | | InChi: | InChI=1S/C18H19F3N6O/c1-3-17(2,16(28)25-10-18(19,20)21)27-13-6-8-23-15(26-13)12-9-24-14-11(12)5-4-7-22-14/h4-9H,3,10H2,1-2H3,(H,22,24)(H,25,28)(H,23,26,27)/t17-/m1/s1 | | Synonyms: | Decernotinib | | Definition date: | 2015-03-20 | | Last modified: | 2020-05-26 | | Release date: | 2015-08-12 | | Identifier: | N~2~-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-D-isovalinamide |
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 | | URP | | Name: | N-(AMINOCARBONYL)-BETA-ALANINE | | Formula: | C4 H8 N2 O3 | | SMILES: | O=C(O)CCNC(=O)N | | InChi: | InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9) | | Synonyms: | N-CARBAMYL-BETA-ALANINE | | Definition date: | 2006-02-06 | | Last modified: | 2020-05-26 | | Identifier: | N-carbamoyl-beta-alanine |
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 | | VM1 | | Name: | 5-(2-thienyl)nicotinic acid | | Formula: | C10 H7 N O2 S | | SMILES: | O=C(O)c2cncc(c1sccc1)c2 | | InChi: | InChI=1S/C10H7NO2S/c12-10(13)8-4-7(5-11-6-8)9-2-1-3-14-9/h1-6H,(H,12,13) | | Synonyms: | 5-thiophen-2-ylpyridine-3-carboxylic acid | | Definition date: | 2009-09-18 | | Last modified: | 2020-05-26 | | Identifier: | 5-(thiophen-2-yl)pyridine-3-carboxylic acid |
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 | | WIN | | Name: | methyl (5beta,7alpha,9beta,10alpha,11alpha,12alpha,13beta,15alpha)-15-{[(2E)-3,4-dimethylpent-2-enoyl]oxy}-3,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate | | Formula: | C28 H36 O11 | | SMILES: | O=C(OC)C15OCC24C1C(OC(=O)C=C(/C)C(C)C)C(=O)OC2CC3C(=C(O)C(=O)CC3(C)C4C(O)C5O)C | | InChi: | InChI=1S/C28H36O11/c1-11(2)12(3)7-17(30)39-20-22-27-10-37-28(22,25(35)36-6)23(33)19(32)21(27)26(5)9-15(29)18(31)13(4)14(26)8-16(27)38-24(20)34/h7,11,14,16,19-23,31-33H,8-10H2,1-6H3/b12-7+/t14-,16+,19+,20+,21+,22+,23-,26-,27+,28-/m0/s1 | | Synonyms: | Bruceantin | | Definition date: | 2009-02-16 | | Last modified: | 2020-05-26 | | Identifier: | methyl (5beta,7alpha,9beta,10alpha,11alpha,12alpha,13beta,15alpha)-15-{[(2E)-3,4-dimethylpent-2-enoyl]oxy}-3,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate |
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 | | 89F | | Name: | 1-methyl-4-[(5~{S})-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine | | Formula: | C20 H24 N2 S2 | | SMILES: | CSc1ccc2Sc3ccccc3C[CH](N4CCN(C)CC4)c2c1 | | InChi: | InChI=1S/C20H24N2S2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20/h3-8,14,18H,9-13H2,1-2H3/t18-/m0/s1 | | Synonyms: | Methiothepin | | Definition date: | 2017-05-19 | | Last modified: | 2020-05-26 | | Release date: | 2018-02-07 | | Identifier: | 1-methyl-4-[(5~{S})-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine |
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