| WJP | Name: | methyl (3R,6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraen-1-yl dihydrogen diphosphate | Formula: | C26 H48 O7 P2 | SMILES: | CC(CC[C@H]=C(CCC=C(/C)CCC=C(CC[C@H]=C(C)C)C)C)CCOP(=O)(O)OP(OC)(=O)O | InChi: | InChI=1S/C26H48O7P2/c1-22(2)12-8-13-23(3)14-9-15-24(4)16-10-17-25(5)18-11-19-26(6)20-21-32-35(29,30)33-34(27,28)31-7/h12,14,16,18,26H,8-11,13,15,17,19-21H2,1-7H3,(H,27,28)(H,29,30)/b23-14+,24-16+,25-18-/t26-/m1/s1 | Synonyms: | dolichol-pp | Definition date: | 2020-10-30 | Last modified: | 2021-03-01 | Release date: | 2020-11-11 | Identifier: | methyl (3R,6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraen-1-yl dihydrogen diphosphate |
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| US5 | Name: | 1-(5-O-phosphono-beta-D-ribofuranosyl)-4-selanylpyrimidin-2(1H)-one | Formula: | C9 H13 N2 O8 P Se | SMILES: | O=P(O)(O)OCC2OC(N1C(=O)N=C([SeH])C=C1)C(O)C2O | InChi: | InChI=1S/C9H13N2O8PSe/c12-6-4(3-18-20(15,16)17)19-8(7(6)13)11-2-1-5(21)10-9(11)14/h1-2,4,6-8,12-13H,3H2,(H,10,14,21)(H2,15,16,17)/t4-,6-,7-,8-/m1/s1 | Synonyms: | 4-Se-ribouridine-5'-phosphate | Definition date: | 2009-07-17 | Last modified: | 2021-03-01 | Identifier: | 1-(5-O-phosphono-beta-D-ribofuranosyl)-4-selanylpyrimidin-2(1H)-one |
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| OBG | Name: | 6-(benzyloxy)-9H-purin-2-amine | Formula: | C12 H11 N5 O | SMILES: | Nc1nc2[nH]cnc2c(OCc3ccccc3)n1 | InChi: | InChI=1S/C12H11N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17) | Synonyms: | o6-benzylguanine | Definition date: | 2010-01-06 | Last modified: | 2021-03-01 | Identifier: | 6-phenylmethoxy-9H-purin-2-amine |
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| SSO | Name: | 1,4-DIDEOXY-1,4-[[2S,3S)-2,4-DIHYDROXY-3-(SULFOXY)BUTYL]EPISULFONIUMYLIDENE]-D-ARABINITOL INNER SALT | Formula: | C9 H18 O9 S2 | SMILES: | [O-]S([O-])([O-])OC(CO)C(O)C[S+]1C(CO)C(O)C(O)C1 | InChi: | InChI=1S/C9H20O9S2/c10-1-7(18-20(15,16)17)5(12)3-19-4-6(13)9(14)8(19)2-11/h5-14H,1-4H2,(H2-,15,16,17)/p-2/t5-,6-,7+,8-,9+,19-/m1/s1 | Synonyms: | SALACINOL | Definition date: | 2004-06-22 | Last modified: | 2021-03-01 | Identifier: | ({[(1S,2S)-3-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)tetrahydrothiophenium-1-yl]-2-hydroxy-1-(hydroxymethyl)propyl]oxy}-lambda~4~-sulfanetriyl)trioxidanide (non-preferred name) |
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| N3C | Name: | 4-{4-[(4'-CHLOROBIPHENYL-2-YL)METHYL]PIPERAZIN-1-YL}-N-{[4-({(1R)-3-(DIMETHYLAMINO)-1-[(PHENYLTHIO)METHYL]PROPYL}AMINO)-3-NITROPHENYL]SULFONYL}BENZAMIDE | Formula: | C42 H45 Cl N6 O5 S2 | SMILES: | [O-][N+](=O)c2cc(ccc2NC(CCN(C)C)CSc1ccccc1)S(=O)(=O)NC(=O)c6ccc(N5CCN(Cc4c(c3ccc(Cl)cc3)cccc4)CC5)cc6 | InChi: | InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1 | Synonyms: | ABT-737 | Definition date: | 2007-05-01 | Last modified: | 2021-03-01 | Identifier: | 4-{4-[(4'-chlorobiphenyl-2-yl)methyl]piperazin-1-yl}-N-{[4-({(1R)-3-(dimethylamino)-1-[(phenylsulfanyl)methyl]propyl}amino)-3-nitrophenyl]sulfonyl}benzamide |
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| OBP | Name: | 2'-HYDROXY-1,1'-BIPHENYL-2-SULFINIC ACID | Formula: | C12 H10 O3 S | SMILES: | O=S(O)c2c(c1ccccc1O)cccc2 | InChi: | InChI=1S/C12H10O3S/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)16(14)15/h1-8,13H,(H,14,15) | Synonyms: | 2'-HYDROXYBIPHENYL-2-SULFINIC ACID | Definition date: | 2004-10-15 | Last modified: | 2021-03-01 | Identifier: | 2'-hydroxybiphenyl-2-sulfinic acid |
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| N3E | Name: | 1-[3-(4-CARBOXYPIPERIDIN-1-YL)-3-DEOXY-BETA-D-ARABINOFURANOSYL]PYRIMIDINE-2,4(1H,3H)-DIONE | Formula: | C15 H21 N3 O7 | SMILES: | O=C(O)C3CCN(C2C(OC(N1C(=O)NC(=O)C=C1)C2O)CO)CC3 | InChi: | InChI=1S/C15H21N3O7/c19-7-9-11(17-4-1-8(2-5-17)14(22)23)12(21)13(25-9)18-6-3-10(20)16-15(18)24/h3,6,8-9,11-13,19,21H,1-2,4-5,7H2,(H,22,23)(H,16,20,24)/t9-,11-,12+,13-/m1/s1 | Synonyms: | 3-N-PIPERIDINE-4-CARBOXYL-3-DEOXY-ARA-URIDINE | Definition date: | 2006-03-17 | Last modified: | 2021-03-01 | Identifier: | 1-[3-(4-carboxypiperidin-1-yl)-3-deoxy-beta-D-arabinofuranosyl]pyrimidine-2,4(1H,3H)-dione |
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| ZYC | Name: | ethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate | Formula: | C12 H14 O4 | SMILES: | O=C(OCC)C=Cc1cc(OC)c(O)cc1 | InChi: | InChI=1S/C12H14O4/c1-3-16-12(14)7-5-9-4-6-10(13)11(8-9)15-2/h4-8,13H,3H2,1-2H3/b7-5+ | Synonyms: | ethyl ferulate | Definition date: | 2010-10-29 | Last modified: | 2021-03-01 | Identifier: | ethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
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| U16 | Name: | METHYL N-[(2S,3R)-3-AMINO-2-HYDROXY-3-(4-ISOPROPYLPHENYL)PROPANOYL]-D-ALANYL-D-LEUCINATE | Formula: | C22 H35 N3 O5 | SMILES: | O=C(OC)C(NC(=O)C(NC(=O)C(O)C(N)c1ccc(cc1)C(C)C)C)CC(C)C | InChi: | InChI=1S/C22H35N3O5/c1-12(2)11-17(22(29)30-6)25-20(27)14(5)24-21(28)19(26)18(23)16-9-7-15(8-10-16)13(3)4/h7-10,12-14,17-19,26H,11,23H2,1-6H3,(H,24,28)(H,25,27)/t14-,17+,18+,19-/m0/s1 | Synonyms: | 2-{2-[3-AMINO-2-HYDROXY-3-(4-ISOPROPYL-PHENYL)-PROPIONYLAMINO]-PROPIONYLAMINO}-4-METHYL-PENTANOIC ACID METHYL ESTER | Definition date: | 2006-04-03 | Last modified: | 2021-03-01 | Identifier: | methyl N-{(2S,3R)-3-amino-2-hydroxy-3-[4-(1-methylethyl)phenyl]propanoyl}-L-alanyl-D-leucinate |
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| ORA | Name: | 7-hydroxy-8-[(E)-phenyldiazenyl]naphthalene-1,3-disulfonic acid | Formula: | C16 H12 N2 O7 S2 | SMILES: | O=S(=O)(O)c3c2c(ccc(O)c2/N=N/c1ccccc1)cc(c3)S(=O)(=O)O | InChi: | InChI=1S/C16H12N2O7S2/c19-13-7-6-10-8-12(26(20,21)22)9-14(27(23,24)25)15(10)16(13)18-17-11-4-2-1-3-5-11/h1-9,19H,(H,20,21,22)(H,23,24,25)/b18-17+ | Synonyms: | Orange G | Definition date: | 2010-10-27 | Last modified: | 2021-03-01 | Identifier: | 7-hydroxy-8-[(E)-phenyldiazenyl]naphthalene-1,3-disulfonic acid |
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| XX6 | Name: | 2-{[(2R)-2-HYDROXY-3-(9-PHENANTHRYLOXY)PROPYL]AMINO}PROPANE-1,3-DIOL | Formula: | C20 H23 N O4 | SMILES: | OCC(NCC(O)COc2cc3c(c1c2cccc1)cccc3)CO | InChi: | InChI=1S/C20H23NO4/c22-11-15(12-23)21-10-16(24)13-25-20-9-14-5-1-2-6-17(14)18-7-3-4-8-19(18)20/h1-9,15-16,21-24H,10-13H2/t16-/m1/s1 | Synonyms: | (R)-DIHYDROXY-PHENANTHRENOLOL | Definition date: | 2007-06-19 | Last modified: | 2021-03-01 | Identifier: | 2-{[(2R)-2-hydroxy-3-(phenanthren-9-yloxy)propyl]amino}propane-1,3-diol |
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| AKV | Name: | {3-[(1R,3S)-1,3-DIHYDROXYPENTYL]-4,5,9,10-TETRAHYDROXY-2-ANTHRYL}ACETATE | Formula: | C22 H22 O8 | SMILES: | O=C2c1cccc(O)c1C(=O)c3c2cc(c(c3O)C(O)CC(O)CC)CC(=O)OC | InChi: | InChI=1S/C22H22O8/c1-3-11(23)9-15(25)17-10(8-16(26)30-2)7-13-19(21(17)28)22(29)18-12(20(13)27)5-4-6-14(18)24/h4-7,11,15,23-25,28H,3,8-9H2,1-2H3/t11-,15+/m0/s1 | Synonyms: | DERIVATIVE OF AKLANONIC ACID METHYL ESTER (AAME) | Definition date: | 2006-02-07 | Last modified: | 2021-03-01 | Identifier: | methyl {3-[(1R,3S)-1,3-dihydroxypentyl]-4,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl}acetate |
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| W42 | Name: | 5-(5-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)PENTYL)-3-(HYDROXYETHYL OXYMETHYLENEOXYMETHYL) ISOXAZOLE | Formula: | C21 H26 Cl2 N2 O6 | SMILES: | Clc3c(OCCCCCc1onc(c1)COCOCCO)c(Cl)cc(C2=NCCO2)c3 | InChi: | InChI=1S/C21H26Cl2N2O6/c22-18-10-15(21-24-5-8-30-21)11-19(23)20(18)29-7-3-1-2-4-17-12-16(25-31-17)13-28-14-27-9-6-26/h10-12,26H,1-9,13-14H2 | Synonyms: | COMPOUND WIN VIII | Definition date: | 1999-07-08 | Last modified: | 2021-03-01 | Identifier: | 2-{[(5-{5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}isoxazol-3-yl)methoxy]methoxy}ethanol |
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| X1E | Name: | (2S,5R,6R)-6-AMINO-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID | Formula: | C8 H12 N2 O3 S | SMILES: | O=C(O)C1N2C(=O)C(N)C2SC1(C)C | InChi: | InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1 | Synonyms: | 6-AMINOPENICILLANIC ACID | Definition date: | 2009-12-23 | Last modified: | 2021-03-01 | Identifier: | (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid |
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| ORI | Name: | 4-[(E)-(4-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonic acid | Formula: | C16 H12 N2 O4 S | SMILES: | O=S(=O)(O)c3ccc(/N=N/c2c1ccccc1c(O)cc2)cc3 | InChi: | InChI=1S/C16H12N2O4S/c19-16-10-9-15(13-3-1-2-4-14(13)16)18-17-11-5-7-12(8-6-11)23(20,21)22/h1-10,19H,(H,20,21,22)/b18-17+ | Synonyms: | Orange I | Definition date: | 2013-03-12 | Last modified: | 2021-03-01 | Release date: | 2014-02-12 | Identifier: | 4-[(E)-(4-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonic acid |
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| LHP | Name: | (3beta,5beta,9beta)-3-(propanoyloxy)cholan-24-oic acid | Formula: | C27 H44 O4 | SMILES: | O=C(O)CCC(C4C3(C(C2C(C1(CCC(OC(=O)CC)CC1CC2)C)CC3)CC4)C)C | InChi: | InChI=1S/C27H44O4/c1-5-25(30)31-19-12-14-26(3)18(16-19)7-8-20-22-10-9-21(17(2)6-11-24(28)29)27(22,4)15-13-23(20)26/h17-23H,5-16H2,1-4H3,(H,28,29)/t17-,18-,19-,20+,21-,22+,23+,26+,27-/m1/s1 | Synonyms: | Lithocholic acid propionate | Definition date: | 2013-02-08 | Last modified: | 2021-03-01 | Release date: | 2013-06-26 | Identifier: | (3beta,5beta,9beta)-3-(propanoyloxy)cholan-24-oic acid |
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| UT0 | Name: | 1-[4-ethoxy-3-[(1-methylsulfonylindol-6-yl)amino]phenyl]ethanone | Formula: | C19 H20 N2 O4 S | SMILES: | CCOc1ccc(cc1Nc2ccc3ccn(c3c2)[S](C)(=O)=O)C(C)=O | InChi: | InChI=1S/C19H20N2O4S/c1-4-25-19-8-6-15(13(2)22)11-17(19)20-16-7-5-14-9-10-21(18(14)12-16)26(3,23)24/h5-12,20H,4H2,1-3H3 | Synonyms: | UT07C | Definition date: | 2016-12-09 | Last modified: | 2021-03-01 | Release date: | 2017-12-20 | Identifier: | 1-[4-ethoxy-3-[(1-methylsulfonylindol-6-yl)amino]phenyl]ethanone |
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| U1K | Name: | (S)-2-AMINO-3-(3-HYDROXY-5-TERT-BUTYLISOTHIAZOL-4-YL) PROPRIONIC ACID | Formula: | C10 H16 N2 O3 S | SMILES: | [O-]c1nsc(c1CC(C(=O)O)[NH3+])C(C)(C)C | InChi: | InChI=1S/C10H16N2O3S/c1-10(2,3)7-5(8(13)12-16-7)4-6(11)9(14)15/h6H,4,11H2,1-3H3,(H,12,13)(H,14,15)/t6-/m0/s1 | Synonyms: | THIO-ATPA | Definition date: | 2003-08-05 | Last modified: | 2021-03-01 | Identifier: | 4-[(2S)-2-ammonio-2-carboxyethyl]-5-tert-butylisothiazol-3-olate |
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| AL2 | Name: | 3,4-DIHYDRO-4-HYDROXY-2-(4-METHOXYPHENYL)-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE | Formula: | C13 H14 N2 O6 S3 | SMILES: | O=S(=O)(c1sc3c(c1)C(O)CN(c2ccc(OC)cc2)S3(=O)=O)N | InChi: | InChI=1S/C13H14N2O6S3/c1-21-9-4-2-8(3-5-9)15-7-11(16)10-6-12(23(14,17)18)22-13(10)24(15,19)20/h2-6,11,16H,7H2,1H3,(H2,14,17,18)/t11-/m0/s1 | Synonyms: | AL5424 | Definition date: | 1999-07-08 | Last modified: | 2021-03-01 | Identifier: | (4R)-4-hydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide |
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| AL3 | Name: | 3,4-DIHYDRO-4-HYDROXY-2-(2-THIENYMETHYL)-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE | Formula: | C11 H12 N2 O5 S4 | SMILES: | O=S(=O)(c1sc3c(c1)C(O)CN(Cc2sccc2)S3(=O)=O)N | InChi: | InChI=1S/C11H12N2O5S4/c12-21(15,16)10-4-8-9(14)6-13(5-7-2-1-3-19-7)22(17,18)11(8)20-10/h1-4,9,14H,5-6H2,(H2,12,15,16)/t9-/m0/s1 | Synonyms: | AL5300 | Definition date: | 1999-07-08 | Last modified: | 2021-03-01 | Identifier: | (4R)-4-hydroxy-2-(thiophen-2-ylmethyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide |
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| AL4 | Name: | (R)-4-ETHYLAMINO-3,4-DIHYDRO-2-(2-METHOYLETHYL)-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE | Formula: | C11 H19 N3 O5 S3 | SMILES: | O=S(=O)(c1sc2c(c1)C(NCC)CN(CCOC)S2(=O)=O)N | InChi: | InChI=1S/C11H19N3O5S3/c1-3-13-9-7-14(4-5-19-2)22(17,18)11-8(9)6-10(20-11)21(12,15)16/h6,9,13H,3-5,7H2,1-2H3,(H2,12,15,16)/t9-/m0/s1 | Synonyms: | AL4623 | Definition date: | 1999-07-08 | Last modified: | 2021-03-01 | Identifier: | (4R)-4-(ethylamino)-2-(2-methoxyethyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide |
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| RZX | Name: | 2-[(R)-{[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methyl}sulfinyl]-1H-benzimidazole | Formula: | C18 H21 N3 O3 S | SMILES: | O=S(c2nc1ccccc1n2)Cc3nccc(OCCCOC)c3C | InChi: | InChI=1S/C18H21N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21)/t25-/m1/s1 | Synonyms: | Rabeprazole | Definition date: | 2010-11-09 | Last modified: | 2021-03-01 | Identifier: | 2-[(R)-{[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methyl}sulfinyl]-1H-benzimidazole |
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| PL9 | Name: | 2,3-DIMETHYL-5-(3,7,11,15,19,23,27,31,35-NONAMETHYL-2,6,10,14,18,22,26,30,34-HEXATRIACONTANONAENYL-2,5-CYCLOHEXADIENE-1,4-DIONE-2,3-DIMETHYL-5-SOLANESYL-1,4-BENZOQUINONE | Formula: | C53 H80 O2 | SMILES: | O=C1C(=CC(=O)C(=C1C)C)CC=C(/C)CCC=C(/C)CCC=C(/C)CCC=C(/C)CCC=C(/C)CCC=C(/C)CCC=C(/C)CCC=C(/C)CCC=C(/C)C | InChi: | InChI=1S/C53H80O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-51-39-52(54)49(11)50(12)53(51)55/h21,23,25,27,29,31,33,35,37,39H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3 | Synonyms: | PLASTOQUINONE 9 | Definition date: | 2001-06-25 | Last modified: | 2021-03-01 | Identifier: | 2,3-dimethyl-5-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)cyclohexa-2,5-diene-1,4-dione |
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| AL6 | Name: | 2-(3-METHOXYPHENYL)-2H-THIENO-[3,2-E]-1,2-THIAZINE-6-SULFINAMIDE-1,1-DIOXIDE | Formula: | C13 H12 N2 O5 S3 | SMILES: | O=S(=O)(c1sc3c(c1)C=CN(c2cccc(OC)c2)S3(=O)=O)N | InChi: | InChI=1S/C13H12N2O5S3/c1-20-11-4-2-3-10(8-11)15-6-5-9-7-12(22(14,16)17)21-13(9)23(15,18)19/h2-8H,1H3,(H2,14,16,17) | Synonyms: | AL6528 | Definition date: | 1999-07-08 | Last modified: | 2021-03-01 | Identifier: | 2-(3-methoxyphenyl)-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide |
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| PLB | Name: | 2-[(2,4-DICHLOROBENZOYL)AMINO]-5-(PYRIMIDIN-2-YLOXY)BENZOIC ACID | Formula: | C18 H11 Cl2 N3 O4 | SMILES: | Clc1ccc(c(Cl)c1)C(=O)Nc3c(C(=O)O)cc(Oc2ncccn2)cc3 | InChi: | InChI=1S/C18H11Cl2N3O4/c19-10-2-4-12(14(20)8-10)16(24)23-15-5-3-11(9-13(15)17(25)26)27-18-21-6-1-7-22-18/h1-9H,(H,23,24)(H,25,26) | Synonyms: | 5-(2-PYRIMIDINYLOXY)-2-BENZOYLAMINOBENZOIC ACID | Definition date: | 2004-08-24 | Last modified: | 2021-03-01 | Identifier: | 2-{[(2,4-dichlorophenyl)carbonyl]amino}-5-(pyrimidin-2-yloxy)benzoic acid |
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