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GKA
GKA
表記:(2R,6S,12Z,13aS,14aR,16aS)-6-[(N-acetyl-3-methyl-L-valyl)amino]-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-N-[(1-methyl cyclopropyl)sulfonyl]-5,16-dioxo-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diaz acyclopentadecine-14a(5H)-carboxamide
組成式:C40 H55 N7 O9 S
SMILES:c2(nc1cc(OC)ccc1nc2C)OC3CN5C(C3)C(NC6(C(NS(C4(C)CC4)(=O)=O)=O)C(C=CCCCCCC(C5=O)NC(C(NC(C)=O)C(C)(C)C)=O)C6)=O
InChi:InChI=1S/C40H55N7O9S/c1-23-35(44-30-19-26(55-7)15-16-28(30)41-23)56-27-20-31-33(49)45-40(37(52)46-57(53,54)39(6)17-18-39)21-25(40)13-11-9-8-10-12-14-29(36(51)47(31)22-27)43-34(50)32(38(3,4)5)42-24(2)48/h11,13,15-16,19,25,27,29,31-32H,8-10,12,14,17-18,20-22H2,1-7H3,(H,42,48)(H,43,50)(H,45,49)(H,46,52)/b13-11-/t25-,27-,29+,31+,32-,40-/m1/s1
別名:P4-P5-2 (AJ-67)
定義日:2018-05-24
最終更新日:2020-06-17
公開日:2019-07-31
識別子（ID）:(2R,6S,12Z,13aS,14aR,16aS)-6-[(N-acetyl-3-methyl-L-valyl)amino]-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-N-[(1-methylcyclopropyl)sulfonyl]-5,16-dioxo-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxamide
GKG
GKG
表記:1,1,1-trifluoro-2-methylpropan-2-yl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5, 16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6- yl]carbamate
組成式:C37 H47 F3 N6 O9 S
SMILES:C2CCCC=CC6C(NC(C1CC(CN1C(C(C2)NC(=O)OC(C)(C(F)(F)F)C)=O)Oc4nc3cc(OC)ccc3nc4C)=O)(C(NS(C5(CC5)C)(=O)=O)=O)C6
InChi:InChI=1S/C37H47F3N6O9S/c1-21-30(42-27-17-23(53-5)13-14-25(27)41-21)54-24-18-28-29(47)44-36(32(49)45-56(51,52)35(4)15-16-35)19-22(36)11-9-7-6-8-10-12-26(31(48)46(28)20-24)43-33(50)55-34(2,3)37(38,39)40/h9,11,13-14,17,22,24,26,28H,6-8,10,12,15-16,18-20H2,1-5H3,(H,43,50)(H,44,47)(H,45,49)/b11-9-/t22-,24-,26+,28+,36-/m1/s1
別名:P4-1 (AJ-71)
定義日:2018-05-24
最終更新日:2020-06-17
公開日:2019-07-31
識別子（ID）:1,1,1-trifluoro-2-methylpropan-2-yl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate
GKJ
GKJ
表記:pentyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5, 16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6- yl]carbamate
組成式:C38 H52 N6 O9 S
SMILES:c2(c(C)nc1c(cc(cc1)OC)n2)OC4CC5C(NC6(C(NS(C3(CC3)C)(=O)=O)=O)C(C=CCCCCCC(C(N5C4)=O)NC(=O)OCCCCC)C6)=O
InChi:InChI=1S/C38H52N6O9S/c1-5-6-12-19-52-36(48)41-29-14-11-9-7-8-10-13-25-22-38(25,35(47)43-54(49,50)37(3)17-18-37)42-32(45)31-21-27(23-44(31)34(29)46)53-33-24(2)39-28-16-15-26(51-4)20-30(28)40-33/h10,13,15-16,20,25,27,29,31H,5-9,11-12,14,17-19,21-23H2,1-4H3,(H,41,48)(H,42,45)(H,43,47)/b13-10-/t25-,27-,29+,31+,38-/m1/s1
別名:P4-2 (JZ01-19)
定義日:2018-05-24
最終更新日:2020-06-17
公開日:2019-07-31
識別子（ID）:pentyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate
270
270
表記:2H-BENZOIMIDAZOL-2-YLAMINE
組成式:C7 H7 N3
SMILES:N1=C2C=CC=CC2=NC1N
InChi:InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4,7H,8H2
別名:ZK-800270
定義日:1999-07-08
最終更新日:2020-06-17
識別子（ID）:2H-benzimidazol-2-amine
PWK
PWK
表記:4,4'-[(2R,3R)-2,3-dimethylbutane-1,4-diyl]bis(2-methoxyphenol)
組成式:C20 H26 O4
SMILES:Oc1ccc(cc1OC)CC(C)C(C)Cc2ccc(O)c(OC)c2
InChi:InChI=1S/C20H26O4/c1-13(9-15-5-7-17(21)19(11-15)23-3)14(2)10-16-6-8-18(22)20(12-16)24-4/h5-8,11-14,21-22H,9-10H2,1-4H3/t13-,14-/m1/s1
別名:Dihydroguaiaretic acid
定義日:2014-04-02
最終更新日:2020-06-17
公開日:2014-11-26
識別子（ID）:4,4'-[(2R,3R)-2,3-dimethylbutane-1,4-diyl]bis(2-methoxyphenol)
27E
27E
表記:chlordecone
組成式:C10 Cl10 O
SMILES:O=C2C1(Cl)C3(Cl)C5(Cl)C1(Cl)C4(Cl)C2(Cl)C3(Cl)C4(Cl)C5(Cl)Cl
InChi:InChI=1S/C10Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20/t2-,3+,4-,5+,6+,7-,8+,9-
別名:(1R,3aR,5bS,6S)-1,1a,3,3a,4,5,5,5a,5b,6-decachlorooctahydro-2H-1,3,4-(methanetriyl)cyclobuta[cd]pentalen-2-one
定義日:2013-09-05
最終更新日:2020-06-17
公開日:2014-09-03
識別子（ID）:(1R,3aR,5bS,6S)-1,1a,3,3a,4,5,5,5a,5b,6-decachlorooctahydro-2H-1,3,4-(methanetriyl)cyclobuta[cd]pentalen-2-one
27H
27H
表記:ferutinine
組成式:C22 H30 O4
SMILES:O=C(OC1C2C(CC=C(C)C1)(CCC2(O)C(C)C)C)c3ccc(O)cc3
InChi:InChI=1S/C22H30O4/c1-14(2)22(25)12-11-21(4)10-9-15(3)13-18(19(21)22)26-20(24)16-5-7-17(23)8-6-16/h5-9,14,18-19,23,25H,10-13H2,1-4H3/t18-,19+,21-,22+/m0/s1
別名:(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-(propan-2-yl)-1,2,3,3a,4,5,8,8a-octahydroazulen-4-yl 4-hydroxybenzoate
定義日:2013-09-05
最終更新日:2020-06-17
公開日:2014-09-03
識別子（ID）:(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-(propan-2-yl)-1,2,3,3a,4,5,8,8a-octahydroazulen-4-yl 4-hydroxybenzoate
27O
27O
表記:(2R)-2-(4-cyclohexylnaphthalen-1-yl)propanoic acid
組成式:C19 H22 O2
SMILES:O=C(O)C(c2ccc(c1ccccc12)C3CCCCC3)C
InChi:InChI=1S/C19H22O2/c1-13(19(20)21)15-11-12-16(14-7-3-2-4-8-14)18-10-6-5-9-17(15)18/h5-6,9-14H,2-4,7-8H2,1H3,(H,20,21)/t13-/m1/s1
別名:(R)-Vedaprofen
定義日:2013-09-05
最終更新日:2020-06-17
公開日:2013-09-18
識別子（ID）:(2R)-2-(4-cyclohexylnaphthalen-1-yl)propanoic acid
PXB
PXB
表記:parecoxib
組成式:C19 H18 N2 O4 S
SMILES:O=C(NS(=O)(=O)c3ccc(c2c(onc2c1ccccc1)C)cc3)CC
InChi:InChI=1S/C19H18N2O4S/c1-3-17(22)21-26(23,24)16-11-9-14(10-12-16)18-13(2)25-20-19(18)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3,(H,21,22)
別名:N-{[4-(5-methyl-3-phenylisoxazol-4-yl)phenyl]sulfonyl}propanamide
定義日:2008-06-17
最終更新日:2020-06-17
識別子（ID）:N-{[4-(5-methyl-3-phenylisoxazol-4-yl)phenyl]sulfonyl}propanamide
PXD
PXD
表記:2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide
組成式:C16 H14 F5 N5 O5 S
SMILES:FC(F)(F)c1cccc(OCC(F)F)c1S(=O)(=O)Nc2nc3c(OC)cnc(OC)n3n2
InChi:InChI=1S/C16H14F5N5O5S/c1-29-10-6-22-15(30-2)26-13(10)23-14(24-26)25-32(27,28)12-8(16(19,20)21)4-3-5-9(12)31-7-11(17)18/h3-6,11H,7H2,1-2H3,(H,24,25)
別名:Penoxsulam
定義日:2014-06-05
最終更新日:2020-06-17
公開日:2018-02-14
識別子（ID）:2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide
PXE
PXE
表記:2-methyl-5-(1-methylethyl)cyclohexa-2,5-diene-1,4-dione 1-oxime
組成式:C10 H13 N O2
SMILES:O=C1C=C(C(=NO)C=C1C(C)C)C
InChi:InChI=1S/C10H13NO2/c1-6(2)8-5-9(11-13)7(3)4-10(8)12/h4-6,13H,1-3H3/b11-9+
別名:(E)-4-(hydroxyimino)-2-isopropyl-5-methylcyclohexa-2,5-dienone
定義日:2010-04-12
最終更新日:2020-06-17
識別子（ID）:(4E)-4-(hydroxyimino)-5-methyl-2-(propan-2-yl)cyclohexa-2,5-dien-1-one
PXM
PXM
表記:4-(AMINOMETHYL)-5-(HYDROXYMETHYL)-2-METHYLPYRIDIN-3-OL
組成式:C8 H12 N2 O2
SMILES:Oc1c(c(cnc1C)CO)CN
InChi:InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3
別名:PYRIDOXAMINE
定義日:2003-11-13
最終更新日:2020-06-17
識別子（ID）:4-(aminomethyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol
PXN
PXN
表記:(2S)-1-[3-{[(2R)-2-hydroxypropyl]oxy}-2,2-bis({[(2R)-2-hydroxypropyl]oxy}methyl)propoxy]propan-2-ol
組成式:C17 H36 O8
SMILES:O(CC(O)C)CC(COCC(O)C)(COCC(O)C)COCC(O)C
InChi:InChI=1S/C17H36O8/c1-13(18)5-22-9-17(10-23-6-14(2)19,11-24-7-15(3)20)12-25-8-16(4)21/h13-16,18-21H,5-12H2,1-4H3/t13-,14-,15-,16+/m1/s1
別名:PENTAERYTHRITOL PROPOXYLATE (5/4 PO/OH)
定義日:2010-04-21
最終更新日:2020-06-17
識別子（ID）:(2S)-1-[3-{[(2R)-2-hydroxypropyl]oxy}-2,2-bis({[(2R)-2-hydroxypropyl]oxy}methyl)propoxy]propan-2-ol
28E
28E
表記:(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
組成式:C15 H14 O6
SMILES:Oc1ccc(cc1O)C3Oc2cc(O)cc(O)c2CC3O
InChi:InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
別名:Epicatechin
定義日:2013-09-09
最終更新日:2020-06-17
公開日:2013-11-27
識別子（ID）:(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
GMC
GMC
表記:(2R,3R,4S,5S)-4-AMINO-2-[6-(DIMETHYLAMINO)-9H-PURIN-9-YL]-5-(HYDROXYMETHYL)TETRAHYDRO-3-FURANOL
組成式:C12 H18 N6 O3
SMILES:n2c1c(ncnc1N(C)C)n(c2)C3OC(C(N)C3O)CO
InChi:InChI=1S/C12H18N6O3/c1-17(2)10-8-11(15-4-14-10)18(5-16-8)12-9(20)7(13)6(3-19)21-12/h4-7,9,12,19-20H,3,13H2,1-2H3/t6-,7-,9-,12-/m1/s1
別名:6N-DIMETHYL-3'-DEOXY-AMINO-ADENOSINE
定義日:2001-11-05
最終更新日:2020-06-17
識別子（ID）:3'-amino-3'-deoxy-N,N-dimethyladenosine
GMD
GMD
表記:(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-{[(4-hydroxybutyl)sulfanyl]methyl}pyrrolidin-3-ol
組成式:C16 H25 N5 O2 S
SMILES:C(O)CCCSCC1CN(CC1O)Cc2cnc3c2ncnc3N
InChi:InChI=1S/C16H25N5O2S/c17-16-15-14(19-10-20-16)11(5-18-15)6-21-7-12(13(23)8-21)9-24-4-2-1-3-22/h5,10,12-13,18,22-23H,1-4,6-9H2,(H2,17,19,20)/t12-,13+/m1/s1
別名:hydroxybutylthio-DADMe-Immucillin-A
定義日:2018-05-29
最終更新日:2020-06-17
公開日:2018-06-06
識別子（ID）:(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-{[(4-hydroxybutyl)sulfanyl]methyl}pyrrolidin-3-ol
28U
28U
表記:(3R,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol
組成式:C15 H26 O
SMILES:OC(/C=C)(CC/C=C(/CC/C=C(C)C)C)C
InChi:InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+/t15-/m0/s1
別名:trans-Nerolidol
定義日:2013-09-10
最終更新日:2020-06-17
公開日:2014-01-29
識別子（ID）:(3R,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol
PY5
PY5
表記:2-[O-PHOSPHONOPYRIDOXYL]-AMINO-PENTANOIC ACID
組成式:C13 H21 N2 O7 P
SMILES:O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)CCC
InChi:InChI=1S/C13H21N2O7P/c1-3-4-11(13(17)18)15-6-10-9(7-22-23(19,20)21)5-14-8(2)12(10)16/h5,11,15-16H,3-4,6-7H2,1-2H3,(H,17,18)(H2,19,20,21)/t11-/m0/s1
別名:VITAMIN B6 COMPLEXED WITH 2-AMINO-PENTANOIC ACID
定義日:1999-08-18
最終更新日:2020-06-17
識別子（ID）:N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-norvaline
PY6
PY6
表記:2-[O-PHOSPHONOPYRIDOXYL]-AMINO-HEXANOIC ACID
組成式:C14 H23 N2 O7 P
SMILES:O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)CCCC
InChi:InChI=1S/C14H23N2O7P/c1-3-4-5-12(14(18)19)16-7-11-10(8-23-24(20,21)22)6-15-9(2)13(11)17/h6,12,16-17H,3-5,7-8H2,1-2H3,(H,18,19)(H2,20,21,22)/t12-/m0/s1
別名:VITAMIN B6 COMPLEXED WITH 2-AMINO-HEXANOIC ACID
定義日:1999-08-18
最終更新日:2020-06-17
識別子（ID）:N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-norleucine
PY7
PY7
表記:PYRIDIN-4-YLMETHANOL
組成式:C6 H7 N O
SMILES:OCc1ccncc1
InChi:InChI=1S/C6H7NO/c8-5-6-1-3-7-4-2-6/h1-4,8H,5H2
別名:4-PYRIDYLCARBINOL
定義日:2005-11-08
最終更新日:2020-06-17
識別子（ID）:pyridin-4-ylmethanol
GMM
GMM
表記:GLUCOSE MONOMYCOLATE
組成式:C66 H126 O8
SMILES:O=C(OCC1OC(O)C(O)C(O)C1O)C(CCCCCCCC)C(O)CCCCCCCCCCCCCCCCCCCC=C/CCCCCCCCC=C/CCCCCCCCCCCCCCCCCC
InChi:InChI=1S/C66H126O8/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-53-55-57-60(67)59(56-54-52-10-8-6-4-2)65(71)73-58-61-62(68)63(69)64(70)66(72)74-61/h24-25,34-35,59-64,66-70,72H,3-23,26-33,36-58H2,1-2H3/b25-24-,35-34-/t59-,60-,61+,62-,63+,64-,66-/m1/s1
別名:6-O-[(23Z,33Z)-3-HYDROXY-2-OCTYLDOPENTACONTA-23,33-DIENOYL]-ALPHA-D-IDOPYRANOSE
定義日:2006-10-19
最終更新日:2020-06-17
識別子（ID）:6-O-[(2R,3R,23Z,33Z)-3-hydroxy-2-octyldopentaconta-23,33-dienoyl]-alpha-L-idopyranose
292
292
表記:N-(3-CYCLOPROPYL-1H-PYRAZOL-5-YL)-2-(2-NAPHTHYL)ACETAMIDE
組成式:C18 H17 N3 O
SMILES:O=C(Nc1cc(nn1)C2CC2)Cc4cc3ccccc3cc4
InChi:InChI=1S/C18H17N3O/c22-18(19-17-11-16(20-21-17)14-7-8-14)10-12-5-6-13-3-1-2-4-15(13)9-12/h1-6,9,11,14H,7-8,10H2,(H2,19,20,21,22)
別名:PNU-292137 INHIBITOR
定義日:2004-05-07
最終更新日:2020-06-17
識別子（ID）:N-(3-cyclopropyl-1H-pyrazol-5-yl)-2-naphthalen-2-ylacetamide
GMR
GMR
表記:3-ethyl-4-methyl-N-[2-(4-{[(cis-4-methylcyclohexyl)carbamoyl]sulfamoyl}phenyl)ethyl]-2-oxo-2,5-dihydro-1H-pyrrole-1-car boxamide
組成式:C24 H34 N4 O5 S
SMILES:S(NC(=O)NC1CCC(C)CC1)(=O)(=O)c3ccc(CCNC(=O)N2C(=O)C(=C(C2)C)CC)cc3
InChi:InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)/t16-,19+
別名:glimepiride
定義日:2015-04-09
最終更新日:2020-06-17
公開日:2015-11-25
識別子（ID）:3-ethyl-4-methyl-N-[2-(4-{[(cis-4-methylcyclohexyl)carbamoyl]sulfamoyl}phenyl)ethyl]-2-oxo-2,5-dihydro-1H-pyrrole-1-carboxamide
PYF
PYF
表記:3-PYRIDINYLCARBINOL
組成式:C6 H7 N O
SMILES:OCc1cccnc1
InChi:InChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2
別名:PYRIDIN-3-YLMETHANOL
定義日:2003-09-29
最終更新日:2020-06-17
識別子（ID）:pyridin-3-ylmethanol
PYV
PYV
表記:4-bromo-N-(pyridin-2-ylmethyl)naphthalene-1-sulfonamide
組成式:C16 H13 Br N2 O2 S
SMILES:Brc2c1c(cccc1)c(cc2)S(=O)(=O)NCc3ncccc3
InChi:InChI=1S/C16H13BrN2O2S/c17-15-8-9-16(14-7-2-1-6-13(14)15)22(20,21)19-11-12-5-3-4-10-18-12/h1-10,19H,11H2
別名:Pyrabactin
定義日:2010-06-09
最終更新日:2020-06-17
識別子（ID）:4-bromo-N-(pyridin-2-ylmethyl)naphthalene-1-sulfonamide

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件を2025-07-09に公開中

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