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EV8
EV8
表記:methyl 1-[4-[[(2-azanyl-1,3-benzothiazol-6-yl)carbonylamino]methyl]phenyl]carbonylpiperidine-4-carboxylate
組成式:C23 H24 N4 O4 S
SMILES:COC(=O)C1CCN(CC1)C(=O)c2ccc(CNC(=O)c3ccc4nc(N)sc4c3)cc2
InChi:InChI=1S/C23H24N4O4S/c1-31-22(30)16-8-10-27(11-9-16)21(29)15-4-2-14(3-5-15)13-25-20(28)17-6-7-18-19(12-17)32-23(24)26-18/h2-7,12,16H,8-11,13H2,1H3,(H2,24,26)(H,25,28)
定義日:2018-04-20
最終更新日:2019-03-29
公開日:2019-04-03
識別子（ID）:methyl 1-[4-[[(2-azanyl-1,3-benzothiazol-6-yl)carbonylamino]methyl]phenyl]carbonylpiperidine-4-carboxylate
EVW
EVW
表記:2-azanyl-~{N}-(diphenylmethyl)-1,3-benzothiazole-6-carboxamide
組成式:C21 H17 N3 O S
SMILES:Nc1sc2cc(ccc2n1)C(=O)NC(c3ccccc3)c4ccccc4
InChi:InChI=1S/C21H17N3OS/c22-21-23-17-12-11-16(13-18(17)26-21)20(25)24-19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,19H,(H2,22,23)(H,24,25)
定義日:2018-04-25
最終更新日:2019-03-29
公開日:2019-04-03
識別子（ID）:2-azanyl-~{N}-(diphenylmethyl)-1,3-benzothiazole-6-carboxamide
EVZ
EVZ
表記:methyl 1-[4-[(2-azanyl-1,3-benzothiazol-6-yl)sulfanylmethyl]phenyl]carbonylpiperidine-4-carboxylate
組成式:C22 H23 N3 O3 S2
SMILES:COC(=O)C1CCN(CC1)C(=O)c2ccc(CSc3ccc4nc(N)sc4c3)cc2
InChi:InChI=1S/C22H23N3O3S2/c1-28-21(27)16-8-10-25(11-9-16)20(26)15-4-2-14(3-5-15)13-29-17-6-7-18-19(12-17)30-22(23)24-18/h2-7,12,16H,8-11,13H2,1H3,(H2,23,24)
定義日:2018-04-26
最終更新日:2019-03-29
公開日:2019-04-03
識別子（ID）:methyl 1-[4-[(2-azanyl-1,3-benzothiazol-6-yl)sulfanylmethyl]phenyl]carbonylpiperidine-4-carboxylate
EWK
EWK
表記:4-[(2-azanyl-1,3-benzothiazol-6-yl)sulfanylmethyl]-~{N}-(phenylmethyl)benzamide
組成式:C22 H19 N3 O S2
SMILES:Nc1sc2cc(SCc3ccc(cc3)C(=O)NCc4ccccc4)ccc2n1
InChi:InChI=1S/C22H19N3OS2/c23-22-25-19-11-10-18(12-20(19)28-22)27-14-16-6-8-17(9-7-16)21(26)24-13-15-4-2-1-3-5-15/h1-12H,13-14H2,(H2,23,25)(H,24,26)
定義日:2018-04-27
最終更新日:2019-03-29
公開日:2019-04-03
識別子（ID）:4-[(2-azanyl-1,3-benzothiazol-6-yl)sulfanylmethyl]-~{N}-(phenylmethyl)benzamide
EWT
EWT
表記:2-azanyl-~{N}-[(3,4-dichlorophenyl)methyl]-1,3-benzothiazole-6-carboxamide
組成式:C15 H11 Cl2 N3 O S
SMILES:Nc1sc2cc(ccc2n1)C(=O)NCc3ccc(Cl)c(Cl)c3
InChi:InChI=1S/C15H11Cl2N3OS/c16-10-3-1-8(5-11(10)17)7-19-14(21)9-2-4-12-13(6-9)22-15(18)20-12/h1-6H,7H2,(H2,18,20)(H,19,21)
定義日:2018-04-27
最終更新日:2019-03-29
公開日:2019-04-03
識別子（ID）:2-azanyl-~{N}-[(3,4-dichlorophenyl)methyl]-1,3-benzothiazole-6-carboxamide
HZJ
HZJ
表記:(14beta,17beta)-estra-1(10),2,4,6,8-pentaene-3,17-diyl disulfamate
組成式:C18 H22 N2 O6 S2
SMILES:c23c(c1c(cc(cc1)OS(N)(=O)=O)cc2)CCC4(C(CCC34)OS(N)(=O)=O)C
InChi:InChI=1S/C18H22N2O6S2/c1-18-9-8-14-13-5-3-12(25-27(19,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)26-28(20,23)24/h2-5,10,16-17H,6-9H2,1H3,(H2,19,21,22)(H2,20,23,24)/t16-,17+,18+/m1/s1
定義日:2018-07-31
最終更新日:2019-03-29
公開日:2019-04-03
識別子（ID）:(14beta,17beta)-estra-1(10),2,4,6,8-pentaene-3,17-diyl disulfamate
99C
99C
表記:(2E)-3-(hydroxymethyl)-4-(4-methylphenyl)but-2-en-1-yl trihydrogen diphosphate
組成式:C12 H18 O8 P2
SMILES:OC/C(Cc1ccc(C)cc1)=C/COP(OP(O)(O)=O)(O)=O
InChi:InChI=1S/C12H18O8P2/c1-10-2-4-11(5-3-10)8-12(9-13)6-7-19-22(17,18)20-21(14,15)16/h2-6,13H,7-9H2,1H3,(H,17,18)(H2,14,15,16)/b12-6+
定義日:2018-02-06
最終更新日:2019-03-29
公開日:2019-04-03
識別子（ID）:(2E)-3-(hydroxymethyl)-4-(4-methylphenyl)but-2-en-1-yl trihydrogen diphosphate
9EO
9EO
表記:(3Z)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-[(1H-imidazol-2-yl)(phenyl)methylidene]-2-oxo-2,3-dihydro-1H-indole-5-carboxamide
組成式:C27 H22 N4 O3
SMILES:c5nc(C(=C1/C(Nc2c1cc(cc2)C(=O)NC(c3ccccc3)CO)=O)c4ccccc4)nc5
InChi:InChI=1S/C27H22N4O3/c32-16-22(17-7-3-1-4-8-17)31-26(33)19-11-12-21-20(15-19)24(27(34)30-21)23(25-28-13-14-29-25)18-9-5-2-6-10-18/h1-15,22,32H,16H2,(H,28,29)(H,30,34)(H,31,33)/b24-23-/t22-/m1/s1
定義日:2018-03-28
最終更新日:2019-03-29
公開日:2019-04-03
識別子（ID）:(3Z)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-[(1H-imidazol-2-yl)(phenyl)methylidene]-2-oxo-2,3-dihydro-1H-indole-5-carboxamide
9GX
9GX
表記:2-[4-(2-methoxyphenyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-4(3H)-one
組成式:C19 H24 N4 O2
SMILES:c1(ccccc1OC)N4CCN(C=3NC(C=2CCCCC=2N=3)=O)CC4
InChi:InChI=1S/C19H24N4O2/c1-25-17-9-5-4-8-16(17)22-10-12-23(13-11-22)19-20-15-7-3-2-6-14(15)18(24)21-19/h4-5,8-9H,2-3,6-7,10-13H2,1H3,(H,20,21,24)
定義日:2018-04-27
最終更新日:2019-03-29
公開日:2019-04-03
識別子（ID）:2-[4-(2-methoxyphenyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-4(3H)-one
9H3
9H3
表記:1'-(4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl)-2H-spiro[1-benzofuran-3,4'-piperidin]-2-one
組成式:C20 H21 N3 O3
SMILES:C15(C(Oc2c1cccc2)=O)CCN(C=4NC(C=3CCCCC=3N=4)=O)CC5
InChi:InChI=1S/C20H21N3O3/c24-17-13-5-1-3-7-15(13)21-19(22-17)23-11-9-20(10-12-23)14-6-2-4-8-16(14)26-18(20)25/h2,4,6,8H,1,3,5,7,9-12H2,(H,21,22,24)
定義日:2018-04-27
最終更新日:2019-03-29
公開日:2019-04-03
識別子（ID）:1'-(4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl)-2H-spiro[1-benzofuran-3,4'-piperidin]-2-one
9H6
9H6
表記:1-methyl-1'-(4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl)spiro[indole-3,4'-piperidin]-2(1H)-one
組成式:C21 H24 N4 O2
SMILES:C15(C(N(C)c2ccccc12)=O)CCN(C=4NC(C=3CCCCC=3N=4)=O)CC5
InChi:InChI=1S/C21H24N4O2/c1-24-17-9-5-3-7-15(17)21(19(24)27)10-12-25(13-11-21)20-22-16-8-4-2-6-14(16)18(26)23-20/h3,5,7,9H,2,4,6,8,10-13H2,1H3,(H,22,23,26)
定義日:2018-04-27
最終更新日:2019-03-29
公開日:2019-04-03
識別子（ID）:1-methyl-1'-(4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl)spiro[indole-3,4'-piperidin]-2(1H)-one
9H9
9H9
表記:2-[4,6-difluoro-1-(2-hydroxyethyl)-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl]-5,6,7,8-tetrahydroquinazolin-4(3H)-one
組成式:C22 H26 F2 N4 O2
SMILES:C15(CN(c2c1c(cc(F)c2)F)CCO)CCN(C=4NC(C=3CCCCC=3N=4)=O)CC5
InChi:InChI=1S/C22H26F2N4O2/c23-14-11-16(24)19-18(12-14)28(9-10-29)13-22(19)5-7-27(8-6-22)21-25-17-4-2-1-3-15(17)20(30)26-21/h11-12,29H,1-10,13H2,(H,25,26,30)
定義日:2018-04-27
最終更新日:2019-03-29
公開日:2019-04-03
識別子（ID）:2-[4,6-difluoro-1-(2-hydroxyethyl)-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl]-5,6,7,8-tetrahydroquinazolin-4(3H)-one
9LU
9LU
表記:6-[2-({2-[4-(furan-2-yl)phenyl]-5-methyl-1H-imidazol-1-yl}methyl)phenoxy]hexanoic acid
組成式:C27 H28 N2 O4
SMILES:C(CCCOc4ccccc4Cn3c(cnc3c2ccc(c1ccco1)cc2)C)CC(=O)O
InChi:InChI=1S/C27H28N2O4/c1-20-18-28-27(22-14-12-21(13-15-22)24-10-7-17-33-24)29(20)19-23-8-4-5-9-25(23)32-16-6-2-3-11-26(30)31/h4-5,7-10,12-15,17-18H,2-3,6,11,16,19H2,1H3,(H,30,31)
定義日:2018-05-29
最終更新日:2019-03-29
公開日:2019-04-03
識別子（ID）:6-[2-({2-[4-(furan-2-yl)phenyl]-5-methyl-1H-imidazol-1-yl}methyl)phenoxy]hexanoic acid
9SU
9SU
表記:2-(4-chloro-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)-5,6,7,8-tetrahydroquinazolin-4(3H)-one
組成式:C20 H23 Cl N4 O
SMILES:C15(CNc2c1c(ccc2)Cl)CCN(C=4NC(C=3CCCCC=3N=4)=O)CC5
InChi:InChI=1S/C20H23ClN4O/c21-14-5-3-7-16-17(14)20(12-22-16)8-10-25(11-9-20)19-23-15-6-2-1-4-13(15)18(26)24-19/h3,5,7,22H,1-2,4,6,8-12H2,(H,23,24,26)
定義日:2018-07-19
最終更新日:2019-03-29
公開日:2019-04-03
識別子（ID）:2-(4-chloro-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)-5,6,7,8-tetrahydroquinazolin-4(3H)-one
JBS
JBS
表記:1-(4-{6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl}-1H-pyrazol-1-yl)-2-methylpropan-2-ol
組成式:C30 H32 N6 O3
SMILES:O5CCN(c3c1cc(ccc1nc(c2cnn(CC(C)(O)C)c2)n3)c4c(C)onc4C)C(C5)c6ccccc6
InChi:InChI=1S/C30H32N6O3/c1-19-27(20(2)39-34-19)22-10-11-25-24(14-22)29(36-12-13-38-17-26(36)21-8-6-5-7-9-21)33-28(32-25)23-15-31-35(16-23)18-30(3,4)37/h5-11,14-16,26,37H,12-13,17-18H2,1-4H3/t26-/m1/s1
定義日:2018-08-29
最終更新日:2019-03-29
公開日:2019-04-03
識別子（ID）:1-(4-{6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl}-1H-pyrazol-1-yl)-2-methylpropan-2-ol
JHH
JHH
表記:Cyclostreptin
組成式:C24 H34 O5
SMILES:C[CH]1[CH](O)[CH]2C=C(C)[CH]3C[CH]4[CH]([CH]3[CH]2[CH]1O)[CH]5[CH]6O[C]4(C)CC[CH](OC5=O)[CH]6C
InChi:InChI=1S/C24H34O5/c1-9-7-13-17(21(26)11(3)20(13)25)16-12(9)8-14-18(16)19-22-10(2)15(28-23(19)27)5-6-24(14,4)29-22/h7,10-22,25-26H,5-6,8H2,1-4H3/t10-,11+,12+,13-,14-,15+,16+,17+,18-,19-,20+,21-,22-,24+/m1/s1
定義日:2019-02-26
最終更新日:2019-03-29
公開日:2019-04-03
Z3P
Z3P
表記:3,3',3''-phosphoryltripropanoic acid
組成式:C9 H15 O7 P
SMILES:O=C(O)CCP(=O)(CCC(=O)O)CCC(=O)O
InChi:InChI=1S/C9H15O7P/c10-7(11)1-4-17(16,5-2-8(12)13)6-3-9(14)15/h1-6H2,(H,10,11)(H,12,13)(H,14,15)
定義日:2016-05-11
最終更新日:2019-03-22
公開日:2019-03-27
識別子（ID）:3,3',3''-phosphoryltripropanoic acid
GDW
GDW
表記:5-[2-(diethylamino)ethyl]-7,8-dihydro-6~{H}-indeno[1,2-b]indole-9,10-dione
組成式:C21 H24 N2 O2
SMILES:CCN(CC)CCn1c2CCCC(=O)c2c3C(=O)c4ccccc4c13
InChi:InChI=1S/C21H24N2O2/c1-3-22(4-2)12-13-23-16-10-7-11-17(24)18(16)19-20(23)14-8-5-6-9-15(14)21(19)25/h5-6,8-9H,3-4,7,10-13H2,1-2H3
定義日:2018-09-12
最終更新日:2019-03-22
公開日:2019-03-27
識別子（ID）:5-[2-(diethylamino)ethyl]-7,8-dihydro-6~{H}-indeno[1,2-b]indole-9,10-dione
J04
J04
表記:7-methoxy-6-(sulfamoyloxy)-2-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-2-ium
組成式:C20 H23 N2 O7 S
SMILES:COc1c(OC)c(OC)cc(c1)C[n+]2ccc3cc(c(cc3c2)OC)OS(N)(=O)=O
InChi:InChI=1S/C20H23N2O7S/c1-25-16-10-15-12-22(6-5-14(15)9-17(16)29-30(21,23)24)11-13-7-18(26-2)20(28-4)19(8-13)27-3/h5-10,12H,11H2,1-4H3,(H2,21,23,24)/q+1
定義日:2018-08-01
最終更新日:2019-03-22
公開日:2019-03-27
識別子（ID）:7-methoxy-6-(sulfamoyloxy)-2-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-2-ium
J0A
J0A
表記:(13alpha,17alpha)-2-methoxyestra-1,3,5,7,9,11-hexaene-3,17-diyl disulfamate
組成式:C19 H22 N2 O7 S2
SMILES:COc1c(cc4c(c1)c2c(C3C(C=C2)(C(CC3)OS(=O)(=O)N)C)cc4)OS(=O)(=O)N
InChi:InChI=1S/C19H22N2O7S2/c1-19-8-7-12-13(15(19)5-6-18(19)28-30(21,24)25)4-3-11-9-17(27-29(20,22)23)16(26-2)10-14(11)12/h3-4,7-10,15,18H,5-6H2,1-2H3,(H2,20,22,23)(H2,21,24,25)/t15-,18-,19-/m0/s1
定義日:2018-08-01
最終更新日:2019-03-22
公開日:2019-03-27
識別子（ID）:(13alpha,17alpha)-2-methoxyestra-1,3,5,7,9,11-hexaene-3,17-diyl disulfamate
L8M
L8M
表記:N-(5-tert-butyl-1H-pyrazol-3-yl)-8-fluoro-2-[(2R)-2-methylpiperazin-1-yl]quinazolin-4-amine
組成式:C20 H26 F N7
SMILES:c34c(c(Nc1cc(C(C)(C)C)nn1)nc(N2C(C)CNCC2)n3)cccc4F
InChi:InChI=1S/C20H26FN7/c1-12-11-22-8-9-28(12)19-24-17-13(6-5-7-14(17)21)18(25-19)23-16-10-15(26-27-16)20(2,3)4/h5-7,10,12,22H,8-9,11H2,1-4H3,(H2,23,24,25,26,27)/t12-/m1/s1
定義日:2019-02-12
最終更新日:2019-03-22
公開日:2019-03-27
識別子（ID）:N-(5-tert-butyl-1H-pyrazol-3-yl)-8-fluoro-2-[(2R)-2-methylpiperazin-1-yl]quinazolin-4-amine
LBD
LBD
表記:N-(3-tert-butyl-1H-pyrazol-5-yl)-2-[(2R)-2-methylpiperazin-1-yl]quinazolin-4-amine
組成式:C20 H27 N7
SMILES:CC1CNCCN1c2nc(c3c(n2)cccc3)Nc4nnc(C(C)(C)C)c4
InChi:InChI=1S/C20H27N7/c1-13-12-21-9-10-27(13)19-22-15-8-6-5-7-14(15)18(24-19)23-17-11-16(25-26-17)20(2,3)4/h5-8,11,13,21H,9-10,12H2,1-4H3,(H2,22,23,24,25,26)/t13-/m1/s1
定義日:2019-02-15
最終更新日:2019-03-22
公開日:2019-03-27
識別子（ID）:N-(3-tert-butyl-1H-pyrazol-5-yl)-2-[(2R)-2-methylpiperazin-1-yl]quinazolin-4-amine
EBK
EBK
表記:2,6-bis(chloranyl)-4-[2-(4-methylpiperazin-1-yl)pyridin-4-yl]-~{N}-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
組成式:C22 H26 Cl2 N6 O2 S
SMILES:CN1CCN(CC1)c2cc(ccn2)c3cc(Cl)c(c(Cl)c3)[S](=O)(=O)Nc4c(C)nn(C)c4C
InChi:InChI=1S/C22H26Cl2N6O2S/c1-14-21(15(2)29(4)26-14)27-33(31,32)22-18(23)11-17(12-19(22)24)16-5-6-25-20(13-16)30-9-7-28(3)8-10-30/h5-6,11-13,27H,7-10H2,1-4H3
定義日:2018-03-13
最終更新日:2019-03-22
公開日:2019-03-27
識別子（ID）:2,6-bis(chloranyl)-4-[2-(4-methylpiperazin-1-yl)pyridin-4-yl]-~{N}-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
JU7
JU7
表記:6-cyclohexylhexyl beta-D-glucopyranoside
組成式:C18 H34 O6
SMILES:C1(C(C(C(OC1OCCCCCCC2CCCCC2)CO)O)O)O
InChi:InChI=1S/C18H34O6/c19-12-14-15(20)16(21)17(22)18(24-14)23-11-7-2-1-4-8-13-9-5-3-6-10-13/h13-22H,1-12H2/t14-,15-,16+,17-,18-/m1/s1
定義日:2018-09-24
最終更新日:2019-03-22
公開日:2019-03-27
識別子（ID）:6-cyclohexylhexyl beta-D-glucopyranoside
JVD
JVD
表記:N-[(2R)-3-methylbutan-2-yl]-1H-benzotriazole-6-carboxamide
組成式:C12 H16 N4 O
SMILES:c1cc2c(cc1C(NC(C)C(C)C)=O)nnn2
InChi:InChI=1S/C12H16N4O/c1-7(2)8(3)13-12(17)9-4-5-10-11(6-9)15-16-14-10/h4-8H,1-3H3,(H,13,17)(H,14,15,16)/t8-/m1/s1
定義日:2018-10-02
最終更新日:2019-03-22
公開日:2019-03-27
識別子（ID）:N-[(2R)-3-methylbutan-2-yl]-1H-benzotriazole-6-carboxamide

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件を2024-07-17に公開中

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