| 18Y | Name: | Trioxacarcin A analogue, bound form | Formula: | C33 H40 O14 | SMILES: | O=C(C)C1(O)C(O)CC(OC1C)OC57Oc2c(c(cc4c2c(O)c3C(=O)CCCc3c4OC)C)C6OC(OC56)(C(OC)OC)C7(O)C | InChi: | InChI=1S/C33H40O14/c1-13-11-17-23(24(37)22-16(25(17)40-5)9-8-10-18(22)35)26-21(13)27-28-32(45-26,30(4,38)33(46-27,47-28)29(41-6)42-7)44-20-12-19(36)31(39,14(2)34)15(3)43-20/h11,15,19-20,27-29,36-39H,8-10,12H2,1-7H3/t15-,19+,20-,27-,28-,30-,31+,32+,33-/m0/s1 | Synonyms: | (1S,2R,3aS,4S,13aS)-2-(dimethoxymethyl)-1,12-dihydroxy-7-methoxy-1,5-dimethyl-11-oxo-1,2,3a,4,8,9,10,11-octahydro-13aH-2,4-epoxyfuro[3,2-b]naphtho[2,3-h]chromen-13a-yl 4-C-acetyl-2,6-dideoxy-alpha-L-xylo-hexopyranoside | Definition date: | 2012-11-08 | Last modified: | 2021-03-03 | Release date: | 2013-10-23 | Identifier: | (1S,2R,3aS,4S,13aS)-2-(dimethoxymethyl)-1,12-dihydroxy-7-methoxy-1,5-dimethyl-11-oxo-1,2,3a,4,8,9,10,11-octahydro-13aH-2,4-epoxyfuro[3,2-b]naphtho[2,3-h]chromen-13a-yl 4-C-acetyl-2,6-dideoxy-alpha-L-xylo-hexopyranoside |
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| IM7 | Name: | (5aS,12aS,13aS)-8-chloro-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one | Formula: | C21 H24 Cl N3 O | SMILES: | N1C63CN2C(C1=O)(CCC2)CC6C(c5c(C3)c4c(ccc(c4)Cl)n5)(C)C | InChi: | InChI=1S/C21H24ClN3O/c1-19(2)16-10-21-6-3-7-25(21)11-20(16,24-18(21)26)9-14-13-8-12(22)4-5-15(13)23-17(14)19/h4-5,8,16,23H,3,6-7,9-11H2,1-2H3,(H,24,26)/t16-,20+,21-/m0/s1 | Synonyms: | isomalbrancheamide B | Definition date: | 2017-07-17 | Last modified: | 2021-03-01 | Release date: | 2017-08-16 | Identifier: | (5aS,12aS,13aS)-8-chloro-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one |
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| ZYX | Name: | 4-(2-AMINOETHYL)BENZENESULFONAMIDE | Formula: | C8 H12 N2 O2 S | SMILES: | O=S(=O)(c1ccc(cc1)CCN)N | InChi: | InChI=1S/C8H12N2O2S/c9-6-5-7-1-3-8(4-2-7)13(10,11)12/h1-4H,5-6,9H2,(H2,10,11,12) | Synonyms: | P-AMINOETHYL BENZENESULFONAMIDE | Definition date: | 2006-10-30 | Last modified: | 2021-03-01 | Identifier: | 4-(2-aminoethyl)benzenesulfonamide |
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| ZZ0 | Name: | 2-(4-CHLORO-PHENYLAMINO)-NICOTINIC ACID | Formula: | C12 H9 Cl N2 O2 | SMILES: | Clc1ccc(cc1)Nc2ncccc2C(=O)O | InChi: | InChI=1S/C12H9ClN2O2/c13-8-3-5-9(6-4-8)15-11-10(12(16)17)2-1-7-14-11/h1-7H,(H,14,15)(H,16,17) | Synonyms: | 2-[(4-CHLOROPHENYL)AMINO]PYRIDINE-3-CARBOXYLIC ACID | Definition date: | 2009-06-30 | Last modified: | 2021-03-01 | Identifier: | 2-[(4-chlorophenyl)amino]pyridine-3-carboxylic acid |
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| IMG | Name: | 1,4-DIDEOXY-1,4-IMINO-1-(S)-(9-DEAZAGUANIN-9-YL)-D-RIBITOL | Formula: | C11 H15 N5 O4 | SMILES: | O=C1NC(=Nc2c1ncc2C3NC(CO)C(O)C3O)N | InChi: | InChI=1S/C11H15N5O4/c12-11-15-5-3(1-13-7(5)10(20)16-11)6-9(19)8(18)4(2-17)14-6/h1,4,6,8-9,13-14,17-19H,2H2,(H3,12,15,16,20)/t4-,6+,8-,9+/m1/s1 | Synonyms: | IMMUCILLIN-G | Definition date: | 1999-07-08 | Last modified: | 2021-03-01 | Identifier: | 2-amino-7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one |
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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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| 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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| 3T5 | Name: | (11alpha,16alpha)-9-fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl dihydrogen phosphate | Formula: | C22 H30 F O8 P | SMILES: | O=P(O)(O)OCC(=O)C4(O)C3(C(C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)C3)CC4C)C | InChi: | InChI=1S/C22H30FO8P/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30)/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 | Synonyms: | Dexamethasone 21-phosphate | Definition date: | 2011-08-15 | Last modified: | 2021-03-01 | Identifier: | (11alpha,16beta)-9-fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl dihydrogen phosphate |
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| XXT | Name: | [(3aS,5R,5aS,6S,8S,8aS,9S,9aR)-9-acetyloxy-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate | Formula: | C19 H26 O7 | SMILES: | C[CH]1C[CH]2OC(=O)C(=C)[CH]2[CH](OC(C)=O)[C]3(C)[CH](O)C[CH](OC(C)=O)[CH]13 | InChi: | InChI=1S/C19H26O7/c1-8-6-12-15(9(2)18(23)26-12)17(25-11(4)21)19(5)14(22)7-13(16(8)19)24-10(3)20/h8,12-17,22H,2,6-7H2,1,3-5H3/t8-,12+,13+,14+,15-,16-,17+,19-/m1/s1 | Synonyms: | Britannin | Definition date: | 2016-06-28 | Last modified: | 2021-03-01 | Release date: | 2017-06-28 | Identifier: | [(3~{a}~{S},5~{R},5~{a}~{S},6~{S},8~{S},8~{a}~{S},9~{S},9~{a}~{R})-9-acetyloxy-5,8~{a}-dimethyl-1-methylidene-8-oxidanyl-2-oxidanylidene-4,5,5~{a},6,7,8,9,9~{a}-octahydro-3~{a}~{H}-azuleno[6,5-b]furan-6-yl] ethanoate |
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| S02 | Name: | PHOSPHORIC ACID MONO-[2-(4-{2-[4-(2-HYDROXY-ETHOXY)-CYCLOHEXYLIDENE]-ETHYLIDENE}-CYCLOHEXYLOXY) -ETHYL] ESTER | Formula: | C18 H31 O7 P | SMILES: | O=P(O)(O)OCCOC2CC/C(=C/C=C1CCC(OCCO)CC1)CC2 | InChi: | InChI=1S/C18H31O7P/c19-11-12-23-17-7-3-15(4-8-17)1-2-16-5-9-18(10-6-16)24-13-14-25-26(20,21)22/h1-2,17-19H,3-14H2,(H2,20,21,22)/b15-1-,16-2-/t17-,18-/m1/s1 | Synonyms: | STILBENEDIETHER NUCLEOTIDE LINKER | Definition date: | 1999-08-18 | Last modified: | 2021-03-01 | Identifier: | 2-{[(1R,4Z)-4-{(2Z)-2-[(4R)-4-(2-hydroxyethoxy)cyclohexylidene]ethylidene}cyclohexyl]oxy}ethyl dihydrogen phosphate |
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| ZZ8 | Name: | 2-(ACETYLAMINO)BENZOIC ACID | Formula: | C9 H9 N O3 | SMILES: | O=C(Nc1ccccc1C(=O)O)C | InChi: | InChI=1S/C9H9NO3/c1-6(11)10-8-5-3-2-4-7(8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13) | Synonyms: | N-ACETYLANTHRANILATE | Definition date: | 2009-05-22 | Last modified: | 2021-03-01 | Identifier: | 2-(acetylamino)benzoic acid |
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| VOG | Name: | (1S,2S,3R,4S,5S)-5-[(1,3-dihydroxypropan-2-yl)amino]-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol | Formula: | C10 H21 N O7 | SMILES: | C1(CC(C(C(C1O)O)O)NC(CO)CO)(O)CO | InChi: | InChI=1S/C10H21NO7/c12-2-5(3-13)11-6-1-10(18,4-14)9(17)8(16)7(6)15/h5-9,11-18H,1-4H2/t6-,7-,8+,9-,10-/m0/s1 | Synonyms: | voglibose | Definition date: | 2018-01-30 | Last modified: | 2021-03-01 | Release date: | 2018-02-28 | Identifier: | (1S,2S,3R,4S,5S)-5-[(1,3-dihydroxypropan-2-yl)amino]-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol |
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| IMU | Name: | PHOSPHORIC ACID MONO-[5-(2-AMINO-4-OXO-4,5-DIHYDRO-3H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)-3,4-DIHYDROXY-PYRROLIDIN-2-YLMETHYL] ESTER | Formula: | C11 H16 N5 O7 P | SMILES: | O=P(OCC3NC(c2c1N=C(N)NC(=O)c1nc2)C(O)C3O)(O)O | InChi: | InChI=1S/C11H16N5O7P/c12-11-15-5-3(1-13-7(5)10(19)16-11)6-9(18)8(17)4(14-6)2-23-24(20,21)22/h1,4,6,8-9,13-14,17-18H,2H2,(H2,20,21,22)(H3,12,15,16,19)/t4-,6+,8-,9+/m1/s1 | Synonyms: | MODIFIED QUANOSINE-5-PHOSPHATE | Definition date: | 1999-07-08 | Last modified: | 2021-03-01 | Identifier: | [(2R,3R,4S,5S)-5-(2-amino-4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methyl dihydrogen phosphate |
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| XYA | Name: | 2-(6-AMINO-OCTAHYDRO-PURIN-9-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL | Formula: | C10 H13 N5 O4 | SMILES: | n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N | InChi: | InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6+,7-,10-/m1/s1 | Synonyms: | 9-BETA-D-XYLOFURANOSYL-ADENINE | Definition date: | 2003-06-23 | Last modified: | 2021-03-01 | Identifier: | 9-beta-D-xylofuranosyl-9H-purin-6-amine |
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| XYB | Name: | 4-O-beta-D-xylopyranosyl-beta-D-xylopyranose | Formula: | C10 H18 O9 | SMILES: | O(C1COC(O)C(O)C1O)C2OCC(O)C(O)C2O | InChi: | InChI=1S/C10H18O9/c11-3-1-18-10(8(15)5(3)12)19-4-2-17-9(16)7(14)6(4)13/h3-16H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10+/m1/s1 | Synonyms: | xylobiose | Definition date: | 2012-05-29 | Last modified: | 2021-03-01 | Release date: | 2016-08-31 | Identifier: | 4-O-beta-D-xylopyranosyl-beta-D-xylopyranose |
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| SFT | Name: | SULFOGALACTOCERAMIDE | Formula: | C48 H93 N O12 S | SMILES: | O=S(=O)(O)OC1C(O)C(OC(OCC(NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCC)C(O)/C=C/CCCCCCCCCCCCC)C1O)CO | InChi: | InChI=1S/C48H93NO12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(52)47(55)49-40(41(51)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2)39-59-48-45(54)46(61-62(56,57)58)44(53)43(38-50)60-48/h34,36,40-46,48,50-54H,3-33,35,37-39H2,1-2H3,(H,49,55)(H,56,57,58)/b36-34+/t40-,41+,42+,43+,44-,45+,46-,48+/m0/s1 | Synonyms: | SULFATIDE | Definition date: | 2005-01-12 | Last modified: | 2021-03-01 | Identifier: | (2R)-2-hydroxy-N-[(1S,2R,3E)-2-hydroxy-1-{[(3-O-sulfo-beta-D-galactopyranosyl)oxy]methyl}heptadec-3-en-1-yl]tetracosanamide |
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| SFY | Name: | 4-amino-N-(pyridin-2-yl)benzenesulfonamide | Formula: | C11 H11 N3 O2 S | SMILES: | O=S(=O)(Nc1ncccc1)c2ccc(N)cc2 | InChi: | InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14) | Synonyms: | Sulfapyridine | Definition date: | 2012-11-09 | Last modified: | 2021-03-01 | Release date: | 2013-06-05 | Identifier: | 4-amino-N-(pyridin-2-yl)benzenesulfonamide |
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| TNN | Name: | (1aS,11S,11aR,14Z,18R)-3,8,18-trihydroxy-11a-[(1R)-1-hydroxyethyl]-7-methoxy-11,11a-dihydro-4H-11,1a-hept[3]ene[1,5]diynonaphtho[2,3-h]oxireno[c]quinoline-4,9(10H)-dione | Formula: | C27 H19 N O8 | SMILES: | CC(O)C15OC16c4cc(O)c3C(=O)c2ccc(OC)c(O)c2C(=O)c3c4NC5C#CC=CC#CC6O | InChi: | InChI=1S/C27H19NO8/c1-12(29)26-17-7-5-3-4-6-8-18(31)27(26,36-26)14-11-15(30)20-21(22(14)28-17)25(34)19-13(23(20)32)9-10-16(35-2)24(19)33/h3-4,9-12,17-18,28-31,33H,1-2H3/b4-3-/t12-,17+,18-,26+,27+/m1/s1 | Synonyms: | tiancimycin | Definition date: | 2017-02-09 | Last modified: | 2021-03-01 | Release date: | 2018-07-04 | Identifier: | (1aS,11S,11aR,14Z,18R)-3,8,18-trihydroxy-11a-[(1R)-1-hydroxyethyl]-7-methoxy-11,11a-dihydro-4H-11,1a-hept[3]ene[1,5]diynonaphtho[2,3-h]oxireno[c]quinoline-4,9(10H)-dione |
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| UTX | Name: | 2-cyano-3-((6-(((2-((2-cyanoethyl)(borocaptate-10B)sulfonio)acetyl)carbamoyl)oxy)hexyl)amino)quinoxaline 1,4-dioxide | Formula: | C21 H29 B12 N6 O5 S | SMILES: | ON1[CH](NCCCCCCOC(=O)NC(=O)C[SH](CCC#N)[B]2345[B]678[B]9%10%11[B]%12%13%14[B]69%15[B]%12%16%17[B]%13%18%19[B]%10%14%20[B]27%11[B]3%18%20[B]4%16%19[B]58%15%17)[CH](C#N)N(O)c%21ccccc1%21 | InChi: | InChI=1S/C21H29B12N6O5S/c34-10-7-13-45(15-19(40)37-21(41)44-12-6-2-1-5-11-36-20-18(14-35)38(42)16-8-3-4-9-17(16)39(20)43)33-28-23-22-24(23,28)26(22)27(22)25(22,23)29(23,28,33)31(25,27,33)32(26,27,33)30(24,26,28)33/h3-4,8-9,18,20,36,42-43,45H,1-2,5-7,11-13,15H2,(H,37,40,41)/t18-,20+/m1/s1 | Synonyms: | UTX-97 | Definition date: | 2016-12-08 | Last modified: | 2021-03-01 | Release date: | 2017-06-28 |
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| XYM | Name: | (2Z)-3-[(carboxymethyl)sulfanyl]-2-hydroxyprop-2-enoic acid | Formula: | C5 H6 O5 S | SMILES: | OC(=O)CSC=C(O)C(O)=O | InChi: | InChI=1S/C5H6O5S/c6-3(5(9)10)1-11-2-4(7)8/h1,6H,2H2,(H,7,8)(H,9,10)/b3-1- | Synonyms: | (2Z)-2-hydroxy-3-(carboxymethylthio)propenoic acid | Definition date: | 2010-02-05 | Last modified: | 2021-03-01 | Identifier: | (Z)-3-(carboxymethylsulfanyl)-2-hydroxy-prop-2-enoic acid |
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| XYN | Name: | 3-[(carboxymethyl)sulfanyl]-2-oxopropanoic acid | Formula: | C5 H6 O5 S | SMILES: | OC(=O)CSCC(=O)C(O)=O | InChi: | InChI=1S/C5H6O5S/c6-3(5(9)10)1-11-2-4(7)8/h1-2H2,(H,7,8)(H,9,10) | Synonyms: | 3-(carboxymethylthio)-2-oxopropanoic acid | Definition date: | 2010-02-05 | Last modified: | 2021-03-01 | Identifier: | 3-(carboxymethylsulfanyl)-2-oxo-propanoic acid |
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| SU9 | Name: | (3Z)-3-(1H-IMIDAZOL-5-YLMETHYLENE)-5-METHOXY-1H-INDOL-2(3H)-ONE | Formula: | C13 H11 N3 O2 | SMILES: | O=C/1Nc3ccc(OC)cc3C1=C/c2cncn2 | InChi: | InChI=1S/C13H11N3O2/c1-18-9-2-3-12-10(5-9)11(13(17)16-12)4-8-6-14-7-15-8/h2-7H,1H3,(H,14,15)(H,16,17)/b11-4- | Synonyms: | SU9516 | Definition date: | 2003-05-27 | Last modified: | 2021-03-01 | Identifier: | (3Z)-3-(1H-imidazol-5-ylmethylidene)-5-methoxy-1,3-dihydro-2H-indol-2-one |
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| SUA | Name: | (4-SULFAMOYL-PHENYL)-THIOCARBAMIC ACID O-(2-THIOPHEN-3-YL-ETHYL) ESTER | Formula: | C13 H14 N2 O3 S3 | SMILES: | O=S(=O)(N)c1ccc(cc1)NC(=S)OCCc2ccsc2 | InChi: | InChI=1S/C13H14N2O3S3/c14-21(16,17)12-3-1-11(2-4-12)15-13(19)18-7-5-10-6-8-20-9-10/h1-4,6,8-9H,5,7H2,(H,15,19)(H2,14,16,17) | Synonyms: | Carbonic Anhydrase II inhibitor 16923 | Definition date: | 2002-06-06 | Last modified: | 2021-03-01 | Identifier: | O-[2-(thiophen-3-yl)ethyl] (4-sulfamoylphenyl)carbamothioate |
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| WM2 | Name: | cyclohexanecarboxamide | Formula: | C7 H13 N O | SMILES: | O=C(N)C1CCCCC1 | InChi: | InChI=1S/C7H13NO/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H2,8,9) | Synonyms: | Hexahydrobenzamide | Definition date: | 2013-10-16 | Last modified: | 2021-03-01 | Release date: | 2015-08-12 | Identifier: | cyclohexanecarboxamide |
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| UGA | Name: | URIDINE-5'-DIPHOSPHATE-GLUCURONIC ACID | Formula: | C15 H22 N2 O18 P2 | SMILES: | O=C(O)C3OC(OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(O)C2O)C(O)C(O)C3O | InChi: | InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1 | Synonyms: | UDP-GLUCURONIC ACID | Definition date: | 1999-12-13 | Last modified: | 2021-03-01 | Identifier: | (2S,3S,4S,5R,6R)-6-{[(S)-{[(R)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid (non-preferred name) |
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