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2WJ
2WJ
表記:N-[6-(pyridin-3-yl)-1,3-benzothiazol-2-yl]acetamide
組成式:C14 H11 N3 O S
SMILES:O=C(Nc1nc2ccc(cc2s1)c3cccnc3)C
InChi:InChI=1S/C14H11N3OS/c1-9(18)16-14-17-12-5-4-10(7-13(12)19-14)11-3-2-6-15-8-11/h2-8H,1H3,(H,16,17,18)
定義日:2014-03-11
最終更新日:2014-05-09
公開日:2014-05-14
識別子（ID）:N-[6-(pyridin-3-yl)-1,3-benzothiazol-2-yl]acetamide
2WK
2WK
表記:N-[6-(5,6-dimethoxypyridin-3-yl)-1,3-benzothiazol-2-yl]acetamide
組成式:C16 H15 N3 O3 S
SMILES:O=C(Nc1nc2ccc(cc2s1)c3cc(OC)c(OC)nc3)C
InChi:InChI=1S/C16H15N3O3S/c1-9(20)18-16-19-12-5-4-10(7-14(12)23-16)11-6-13(21-2)15(22-3)17-8-11/h4-8H,1-3H3,(H,18,19,20)
定義日:2014-03-11
最終更新日:2014-05-09
公開日:2014-05-14
識別子（ID）:N-[6-(5,6-dimethoxypyridin-3-yl)-1,3-benzothiazol-2-yl]acetamide
2WM
2WM
表記:(1S,8E)-1-{[(2S)-3-hydroxy-2-{[(1S)-1-hydroxyoctadecyl]oxy}propyl]oxy}octadec-8-en-1-ol
組成式:C39 H78 O5
SMILES:OC(OC(COC(O)CCCCCC/C=C/CCCCCCCCC)CO)CCCCCCCCCCCCCCCCC
InChi:InChI=1S/C39H78O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,37-42H,3-18,20,22-36H2,1-2H3/b21-19+/t37-,38-,39-/m0/s1
定義日:2014-01-29
最終更新日:2014-05-09
公開日:2014-05-14
識別子（ID）:(1S,8E)-1-{[(2S)-3-hydroxy-2-{[(1S)-1-hydroxyoctadecyl]oxy}propyl]oxy}octadec-8-en-1-ol
2X4
2X4
表記:(4R,4a'S,10a'S)-7'-(5-chloropyridin-3-yl)-3',4',4a',10a'-tetrahydro-1'H-spiro[1,3-oxazole-4,5'-pyrano[3,4-b]chromen]-2-amine
組成式:C19 H18 Cl N3 O3
SMILES:Clc1cc(cnc1)c5cc3c(OC4COCCC4C32N=C(OC2)N)cc5
InChi:InChI=1S/C19H18ClN3O3/c20-13-5-12(7-22-8-13)11-1-2-16-15(6-11)19(10-25-18(21)23-19)14-3-4-24-9-17(14)26-16/h1-2,5-8,14,17H,3-4,9-10H2,(H2,21,23)/t14-,17-,19-/m1/s1
定義日:2014-04-01
最終更新日:2014-05-09
公開日:2014-05-14
識別子（ID）:(4R,4a'S,10a'S)-7'-(5-chloropyridin-3-yl)-3',4',4a',10a'-tetrahydro-1'H-spiro[1,3-oxazole-4,5'-pyrano[3,4-b]chromen]-2-amine
2X5
2X5
表記:(4R,4a'R,10a'R)-7'-(5-chloropyridin-3-yl)-3',4',4a',10a'-tetrahydro-1'H-spiro[1,3-oxazole-4,5'-pyrano[3,4-b]chromen]-2-amine
組成式:C19 H18 Cl N3 O3
SMILES:Clc1cc(cnc1)c5cc3c(OC4COCCC4C32N=C(OC2)N)cc5
InChi:InChI=1S/C19H18ClN3O3/c20-13-5-12(7-22-8-13)11-1-2-16-15(6-11)19(10-25-18(21)23-19)14-3-4-24-9-17(14)26-16/h1-2,5-8,14,17H,3-4,9-10H2,(H2,21,23)/t14-,17-,19+/m0/s1
定義日:2014-04-01
最終更新日:2014-05-09
公開日:2014-05-14
識別子（ID）:(4R,4a'R,10a'R)-7'-(5-chloropyridin-3-yl)-3',4',4a',10a'-tetrahydro-1'H-spiro[1,3-oxazole-4,5'-pyrano[3,4-b]chromen]-2-amine
2ZQ
2ZQ
表記:8-nitroquinoline
組成式:C9 H6 N2 O2
SMILES:[O-][N+](=O)c1cccc2cccnc12
InChi:InChI=1S/C9H6N2O2/c12-11(13)8-5-1-3-7-4-2-6-10-9(7)8/h1-6H
定義日:2013-09-20
最終更新日:2014-05-09
公開日:2014-05-14
識別子（ID）:8-nitroquinoline
2ZT
2ZT
表記:2-[(quinolin-7-yloxy)methyl]quinoline
組成式:C19 H14 N2 O
SMILES:n4c3cc(OCc1nc2ccccc2cc1)ccc3ccc4
InChi:InChI=1S/C19H14N2O/c1-2-6-18-14(4-1)7-9-16(21-18)13-22-17-10-8-15-5-3-11-20-19(15)12-17/h1-12H,13H2
定義日:2013-09-20
最終更新日:2014-05-09
公開日:2014-05-14
識別子（ID）:2-[(quinolin-7-yloxy)methyl]quinoline
2ZU
2ZU
表記:2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}quinoline
組成式:C18 H14 N2 O S
SMILES:n3c4cc(OCc1nc2c(cc1)cccc2)ccc4sc3C
InChi:InChI=1S/C18H14N2OS/c1-12-19-17-10-15(8-9-18(17)22-12)21-11-14-7-6-13-4-2-3-5-16(13)20-14/h2-10H,11H2,1H3
定義日:2013-09-23
最終更新日:2014-05-09
公開日:2014-05-14
識別子（ID）:2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}quinoline
2ZV
2ZV
表記:4-methyl-3-nitropyridin-2-amine
組成式:C6 H7 N3 O2
SMILES:O=[N+]([O-])c1c(ccnc1N)C
InChi:InChI=1S/C6H7N3O2/c1-4-2-3-8-6(7)5(4)9(10)11/h2-3H,1H3,(H2,7,8)
定義日:2013-09-20
最終更新日:2014-05-09
公開日:2014-05-14
識別子（ID）:4-methyl-3-nitropyridin-2-amine
2ZX
2ZX
表記:6-chloropyrimidine-2,4-diamine
組成式:C4 H5 Cl N4
SMILES:Clc1nc(nc(N)c1)N
InChi:InChI=1S/C4H5ClN4/c5-2-1-3(6)9-4(7)8-2/h1H,(H4,6,7,8,9)
定義日:2013-09-20
最終更新日:2014-05-09
公開日:2014-05-14
識別子（ID）:6-chloropyrimidine-2,4-diamine
6DH
6DH
表記:3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]propan-1-ol
組成式:C11 H11 F3 N2 O
SMILES:FC(F)(F)c1ccc2nc(nc2c1)CCCO
InChi:InChI=1S/C11H11F3N2O/c12-11(13,14)7-3-4-8-9(6-7)16-10(15-8)2-1-5-17/h3-4,6,17H,1-2,5H2,(H,15,16)
定義日:2013-12-13
最終更新日:2014-05-09
公開日:2014-05-14
識別子（ID）:3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]propan-1-ol
6NT
6NT
表記:6-NITROBENZOTRIAZOLE
組成式:C6 H4 N4 O2
SMILES:[O-][N+](=O)c1ccc2nnnc2c1
InChi:InChI=1S/C6H4N4O2/c11-10(12)4-1-2-5-6(3-4)8-9-7-5/h1-3H,(H,7,8,9)
定義日:2013-06-06
最終更新日:2014-05-09
公開日:2013-10-16
識別子（ID）:6-nitro-1H-benzotriazole
481
481
表記:4-tert-butyl-N-{3-[8-({4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}amino)imidazo[1,2-a]pyrazin-6-yl]phenyl}benzamide
組成式:C35 H37 N7 O2
SMILES:O=C(N1CCN(C)CC1)c6ccc(Nc5nc(c3cccc(NC(=O)c2ccc(cc2)C(C)(C)C)c3)cn4ccnc45)cc6
InChi:InChI=1S/C35H37N7O2/c1-35(2,3)27-12-8-24(9-13-27)33(43)38-29-7-5-6-26(22-29)30-23-42-17-16-36-32(42)31(39-30)37-28-14-10-25(11-15-28)34(44)41-20-18-40(4)19-21-41/h5-17,22-23H,18-21H2,1-4H3,(H,37,39)(H,38,43)
定義日:2014-02-19
最終更新日:2014-05-09
公開日:2014-05-14
識別子（ID）:4-tert-butyl-N-{3-[8-({4-[(4-methylpiperazin-1-yl)carbonyl]phenyl}amino)imidazo[1,2-a]pyrazin-6-yl]phenyl}benzamide
2D0
2D0
表記:4-chloro-1,3-benzothiazol-2-amine
組成式:C7 H5 Cl N2 S
SMILES:Clc2cccc1sc(nc12)N
InChi:InChI=1S/C7H5ClN2S/c8-4-2-1-3-5-6(4)10-7(9)11-5/h1-3H,(H2,9,10)
定義日:2013-09-23
最終更新日:2014-05-09
公開日:2014-05-14
識別子（ID）:4-chloro-1,3-benzothiazol-2-amine
2EX
2EX
表記:(4R,4a'S,10a'S)-2-amino-8'-(2-fluoropyridin-3-yl)-1-methyl-3',4',4a',10a'-tetrahydro-1'H-spiro[imidazole-4,10'-pyrano[4,3-b]chromen]-5(1H)-one
組成式:C20 H19 F N4 O3
SMILES:Fc1ncccc1c5cc3c(OC4C(C32N=C(N)N(C2=O)C)COCC4)cc5
InChi:InChI=1S/C20H19FN4O3/c1-25-18(26)20(24-19(25)22)13-9-11(12-3-2-7-23-17(12)21)4-5-15(13)28-16-6-8-27-10-14(16)20/h2-5,7,9,14,16H,6,8,10H2,1H3,(H2,22,24)/t14-,16-,20-/m0/s1
定義日:2013-10-02
最終更新日:2014-05-09
公開日:2014-05-14
識別子（ID）:(4R,4a'S,10a'S)-2-amino-8'-(2-fluoropyridin-3-yl)-1-methyl-3',4',4a',10a'-tetrahydro-1'H-spiro[imidazole-4,10'-pyrano[4,3-b]chromen]-5(1H)-one
2JR
2JR
表記:5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1H-indole
組成式:C21 H25 N3 S
SMILES:n1cc(sc1c3cc2ccnc2cc3)C5(N4CCCC4)CCCCC5
InChi:InChI=1S/C21H25N3S/c1-2-9-21(10-3-1,24-12-4-5-13-24)19-15-23-20(25-19)17-6-7-18-16(14-17)8-11-22-18/h6-8,11,14-15,22H,1-5,9-10,12-13H2
定義日:2013-11-07
最終更新日:2014-05-09
公開日:2014-05-14
識別子（ID）:5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1H-indole
GJB
GJB
表記:1-(2-phenylethyl)pyrimidine-2,4,6(1H,3H,5H)-trione
組成式:C12 H12 N2 O3
SMILES:O=C1N(C(=O)CC(=O)N1)CCc2ccccc2
InChi:InChI=1S/C12H12N2O3/c15-10-8-11(16)14(12(17)13-10)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,15,17)
定義日:2012-07-30
最終更新日:2014-05-09
公開日:2012-10-26
識別子（ID）:1-(2-phenylethyl)pyrimidine-2,4,6(1H,3H,5H)-trione
GT6
GT6
表記:(2S,2'S)-N,N'-[(6,6'-difluoro-1H,1'H-2,2'-biindole-3,3'-diyl)bis{methanediyl[(2R,4S)-4-hydroxypyrrolidine-2,1-diyl][(2S)-1-oxobutane-1,2-diyl]}]bis[2-(methylamino)propanamide]
組成式:C42 H56 F2 N8 O6
SMILES:O=C(N6C(Cc5c1ccc(F)cc1nc5c3c(c2ccc(F)cc2n3)CC4N(C(=O)C(NC(=O)C(NC)C)CC)CC(O)C4)CC(O)C6)C(NC(=O)C(NC)C)CC
InChi:InChI=1S/C42H56F2N8O6/c1-7-33(49-39(55)21(3)45-5)41(57)51-19-27(53)15-25(51)17-31-29-11-9-23(43)13-35(29)47-37(31)38-32(30-12-10-24(44)14-36(30)48-38)18-26-16-28(54)20-52(26)42(58)34(8-2)50-40(56)22(4)46-6/h9-14,21-22,25-28,33-34,45-48,53-54H,7-8,15-20H2,1-6H3,(H,49,55)(H,50,56)/t21-,22-,25-,26-,27-,28-,33-,34-/m0/s1
定義日:2013-05-22
最終更新日:2014-05-09
公開日:2014-05-14
識別子（ID）:(2S,2'S)-N,N'-[(6,6'-difluoro-1H,1'H-2,2'-biindole-3,3'-diyl)bis{methanediyl[(2R,4S)-4-hydroxypyrrolidine-2,1-diyl][(2S)-1-oxobutane-1,2-diyl]}]bis[2-(methylamino)propanamide] (non-preferred name)
IBH
IBH
表記:(NZ)-2-[2,6-bis(fluoranyl)phenyl]-N-[5-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)-1-oxidanyl-ethyl]-3H-1,3,4-thiadiazol-2-ylidene]ethanamide
組成式:C16 H14 F2 N4 O2 S2
SMILES:O=C(N=C1/SC(=NN1)C(O)(c2nc(cs2)C)C)Cc3c(F)cccc3F
InChi:InChI=1S/C16H14F2N4O2S2/c1-8-7-25-13(19-8)16(2,24)14-21-22-15(26-14)20-12(23)6-9-10(17)4-3-5-11(9)18/h3-5,7,24H,6H2,1-2H3,(H,20,22,23)/t16-/m0/s1
定義日:2013-05-31
最終更新日:2014-05-09
公開日:2013-12-11
識別子（ID）:2-(2,6-difluorophenyl)-N-[(2Z)-5-[(1R)-1-hydroxy-1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,3,4-thiadiazol-2(3H)-ylidene]acetamide
56D
56D
表記:(3R)-2-oxo-3-phenylbutanoic acid
組成式:C10 H10 O3
SMILES:O=C(O)C(=O)C(c1ccccc1)C
InChi:InChI=1S/C10H10O3/c1-7(9(11)10(12)13)8-5-3-2-4-6-8/h2-7H,1H3,(H,12,13)/t7-/m1/s1
定義日:2013-05-15
最終更新日:2014-05-07
公開日:2014-05-07
識別子（ID）:(3R)-2-oxo-3-phenylbutanoic acid
S20
S20
表記:(1S)-2-(6-amino-4-methylpyridin-2-yl)-1-{3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]phenyl}ethanol
組成式:C22 H26 N4 O
SMILES:n1c(N)cc(cc1CCc2cccc(c2)C(O)Cc3nc(N)cc(c3)C)C
InChi:InChI=1S/C22H26N4O/c1-14-8-18(25-21(23)10-14)7-6-16-4-3-5-17(12-16)20(27)13-19-9-15(2)11-22(24)26-19/h3-5,8-12,20,27H,6-7,13H2,1-2H3,(H2,23,25)(H2,24,26)/t20-/m0/s1
定義日:2014-03-17
最終更新日:2014-05-02
公開日:2014-05-07
識別子（ID）:(1S)-2-(6-amino-4-methylpyridin-2-yl)-1-{3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]phenyl}ethanol
SXI
SXI
表記:(3S,4aS,6S,8aR)-6-[3-chloro-2-(1H-tetrazol-5-yl)phenoxy]decahydroisoquinoline-3-carboxylic acid
組成式:C17 H20 Cl N5 O3
SMILES:O=C(O)C4NCC3C(CC(Oc1c(c(Cl)ccc1)c2nnnn2)CC3)C4
InChi:InChI=1S/C17H20ClN5O3/c18-12-2-1-3-14(15(12)16-20-22-23-21-16)26-11-5-4-9-8-19-13(17(24)25)7-10(9)6-11/h1-3,9-11,13,19H,4-8H2,(H,24,25)(H,20,21,22,23)/t9-,10+,11-,13-/m0/s1
定義日:2013-09-11
最終更新日:2014-05-02
公開日:2014-05-07
識別子（ID）:(3S,4aS,6S,8aR)-6-[3-chloro-2-(1H-tetrazol-5-yl)phenoxy]decahydroisoquinoline-3-carboxylic acid
S5D
S5D
表記:(R)-6-(2-Amino-2-(3-(2-(6-amino-4-methylpyridin-2-yl)ethyl)phenyl)ethyl)-4-methylpyridin-2-amine
組成式:C22 H27 N5
SMILES:n1c(N)cc(cc1CCc2cccc(c2)C(N)Cc3nc(N)cc(c3)C)C
InChi:InChI=1S/C22H27N5/c1-14-8-18(26-21(24)10-14)7-6-16-4-3-5-17(12-16)20(23)13-19-9-15(2)11-22(25)27-19/h3-5,8-12,20H,6-7,13,23H2,1-2H3,(H2,24,26)(H2,25,27)/t20-/m1/s1
定義日:2014-03-17
最終更新日:2014-05-02
公開日:2014-05-07
識別子（ID）:6-[(2R)-2-amino-2-{3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]phenyl}ethyl]-4-methylpyridin-2-amine
S7K
S7K
表記:(S)-6-(2-amino-2-(3-(2-(4-methylpyridin-2-yl)ethyl)phenyl)ethyl)-4-methylpyridin-2-amine
組成式:C22 H26 N4
SMILES:n1ccc(cc1CCc2cccc(c2)C(N)Cc3nc(N)cc(c3)C)C
InChi:InChI=1S/C22H26N4/c1-15-8-9-25-19(10-15)7-6-17-4-3-5-18(13-17)21(23)14-20-11-16(2)12-22(24)26-20/h3-5,8-13,21H,6-7,14,23H2,1-2H3,(H2,24,26)/t21-/m0/s1
定義日:2014-03-17
最終更新日:2014-05-02
公開日:2014-05-07
識別子（ID）:6-[(2S)-2-amino-2-{3-[2-(4-methylpyridin-2-yl)ethyl]phenyl}ethyl]-4-methylpyridin-2-amine
VIQ
VIQ
表記:4-METHOXY-2,3,6-TRIMETHYL-N-(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL)BENZENESULFONAMIDE
組成式:C16 H23 N3 O3 S
SMILES:O=S(=O)(Nc1c(nn(c1C)C)C)c2c(cc(OC)c(c2C)C)C
InChi:InChI=1S/C16H23N3O3S/c1-9-8-14(22-7)10(2)11(3)16(9)23(20,21)18-15-12(4)17-19(6)13(15)5/h8,18H,1-7H3
定義日:2011-09-29
最終更新日:2014-05-02
識別子（ID）:4-methoxy-2,3,6-trimethyl-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide

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