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1NS
1NS
表記:4-(4-{2-[(methylsulfonyl)amino]ethyl}piperidin-1-yl)thieno[3,2-d]pyrimidine-6-carboxamide
組成式:C15 H21 N5 O3 S2
SMILES:O=S(=O)(NCCC3CCN(c2ncnc1c2sc(c1)C(=O)N)CC3)C
InChi:InChI=1S/C15H21N5O3S2/c1-25(22,23)19-5-2-10-3-6-20(7-4-10)15-13-11(17-9-18-15)8-12(24-13)14(16)21/h8-10,19H,2-7H2,1H3,(H2,16,21)
定義日:2013-04-05
最終更新日:2013-04-19
公開日:2013-04-24
識別子（ID）:4-(4-{2-[(methylsulfonyl)amino]ethyl}piperidin-1-yl)thieno[3,2-d]pyrimidine-6-carboxamide
1J9
1J9
表記:(2S)-2-{[1-(2-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy}-N-(5-chloropyridin-2-yl)-3-(2-hydroxyethoxy)propanamide
組成式:C21 H18 Cl2 N6 O4
SMILES:Clc1ccc(nc1)NC(=O)C(Oc2ncnc3c2cnn3c4ccccc4Cl)COCCO
InChi:InChI=1S/C21H18Cl2N6O4/c22-13-5-6-18(24-9-13)28-20(31)17(11-32-8-7-30)33-21-14-10-27-29(19(14)25-12-26-21)16-4-2-1-3-15(16)23/h1-6,9-10,12,17,30H,7-8,11H2,(H,24,28,31)/t17-/m0/s1
定義日:2013-02-14
最終更新日:2013-04-19
公開日:2013-04-24
識別子（ID）:(2S)-2-{[1-(2-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy}-N-(5-chloropyridin-2-yl)-3-(2-hydroxyethoxy)propanamide
1JD
1JD
表記:(2S)-2-{[1-(3-chloropyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy}-N-(5-methylpyridin-2-yl)-3-(propan-2-yloxy)propanamide
組成式:C22 H22 Cl N7 O3
SMILES:O=C(Nc1ncc(cc1)C)C(Oc2ncnc3c2cnn3c4ncccc4Cl)COC(C)C
InChi:InChI=1S/C22H22ClN7O3/c1-13(2)32-11-17(21(31)29-18-7-6-14(3)9-25-18)33-22-15-10-28-30(19(15)26-12-27-22)20-16(23)5-4-8-24-20/h4-10,12-13,17H,11H2,1-3H3,(H,25,29,31)/t17-/m0/s1
定義日:2013-02-14
最終更新日:2013-04-19
公開日:2013-04-24
識別子（ID）:(2S)-2-{[1-(3-chloropyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy}-N-(5-methylpyridin-2-yl)-3-(propan-2-yloxy)propanamide
1KS
1KS
表記:4-fluoro-N-methyl-N-{1-[4-(1-methyl-1H-pyrazol-5-yl)phthalazin-1-yl]piperidin-4-yl}-2-(trifluoromethyl)benzamide
組成式:C26 H24 F4 N6 O
SMILES:FC(F)(F)c1cc(F)ccc1C(=O)N(C)C5CCN(c4nnc(c2ccnn2C)c3ccccc34)CC5
InChi:InChI=1S/C26H24F4N6O/c1-34(25(37)20-8-7-16(27)15-21(20)26(28,29)30)17-10-13-36(14-11-17)24-19-6-4-3-5-18(19)23(32-33-24)22-9-12-31-35(22)2/h3-9,12,15,17H,10-11,13-14H2,1-2H3
定義日:2013-03-12
最終更新日:2013-04-19
公開日:2013-04-24
識別子（ID）:4-fluoro-N-methyl-N-{1-[4-(1-methyl-1H-pyrazol-5-yl)phthalazin-1-yl]piperidin-4-yl}-2-(trifluoromethyl)benzamide
1L7
1L7
表記:(2E)-N-benzyl-2-cyano-3-(pyridin-4-yl)prop-2-enamide
組成式:C16 H13 N3 O
SMILES:N#C/C(C(=O)NCc1ccccc1)=Cc2ccncc2
InChi:InChI=1S/C16H13N3O/c17-11-15(10-13-6-8-18-9-7-13)16(20)19-12-14-4-2-1-3-5-14/h1-10H,12H2,(H,19,20)/b15-10+
定義日:2013-03-14
最終更新日:2013-04-19
公開日:2013-04-24
識別子（ID）:(2E)-N-benzyl-2-cyano-3-(pyridin-4-yl)prop-2-enamide
IQ6
IQ6
表記:6-chloro-N-cyclohexyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine
組成式:C18 H19 Cl N4
SMILES:Clc4nc(NC1CCCCC1)cc(c3c2cccnc2nc3)c4
InChi:InChI=1S/C18H19ClN4/c19-16-9-12(15-11-21-18-14(15)7-4-8-20-18)10-17(23-16)22-13-5-2-1-3-6-13/h4,7-11,13H,1-3,5-6H2,(H,20,21)(H,22,23)
定義日:2013-01-24
最終更新日:2013-04-19
公開日:2013-04-24
識別子（ID）:6-chloro-N-cyclohexyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-2-amine
JAO
JAO
表記:(2S)-2-methylheptadecan-1-ol
組成式:C18 H38 O
SMILES:OCC(CCCCCCCCCCCCCCC)C
InChi:InChI=1S/C18H38O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(2)17-19/h18-19H,3-17H2,1-2H3/t18-/m0/s1
定義日:2013-04-10
最終更新日:2013-04-19
公開日:2013-04-24
識別子（ID）:(2S)-2-methylheptadecan-1-ol
RKP
RKP
表記:Lambda-Ru(phen)2(dppz) complex
組成式:C42 H26 N8 Ru
SMILES:n1c3c6c5c4c(c3nc2c1cccc2)cccn4[Ru]%10%14(n5ccc6)(n8c7c9c(ccc7ccc8)cccn9%10)n%12cccc%11ccc%13c(c%11%12)n%14ccc%13
InChi:InChI=1S/C18H10N4.2C12H8N2.Ru/c1-2-8-14-13(7-1)21-17-11-5-3-9-19-15(11)16-12(18(17)22-14)6-4-10-20-16
定義日:2011-10-18
最終更新日:2013-04-17
識別子（ID）:(dipyrido[3,2-a:2',3'-c]phenazine-kappa~2~N~4~,N~5~)[bis(1,10-phenanthroline-kappa~2~N~1~,N~10~)]ruthenium
1H4
1H4
表記:N-{3-[(5-cyclopropyl-2-{[3-(2-oxopyrrolidin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]propyl}cyclobutanecarboxamide
組成式:C25 H32 N6 O2
SMILES:O=C(NCCCNc1nc(ncc1C2CC2)Nc3cccc(c3)N4C(=O)CCC4)C5CCC5
InChi:InChI=1S/C25H32N6O2/c32-22-9-3-14-31(22)20-8-2-7-19(15-20)29-25-28-16-21(17-10-11-17)23(30-25)26-12-4-13-27-24(33)18-5-1-6-18/h2,7-8,15-18H,1,3-6,9-14H2,(H,27,33)(H2,26,28,29,30)
定義日:2013-02-01
最終更新日:2013-04-15
公開日:2013-03-13
識別子（ID）:N-{3-[(5-cyclopropyl-2-{[3-(2-oxopyrrolidin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]propyl}cyclobutanecarboxamide
T28
T28
表記:11-bromo-5,6,7,8-tetrahydropyrimido[4',5':3,4]cyclohepta[1,2-b]indol-2-amine
組成式:C15 H13 Br N4
SMILES:Brc3cc4c2c1nc(ncc1CCCc2nc4cc3)N
InChi:InChI=1S/C15H13BrN4/c16-9-4-5-11-10(6-9)13-12(19-11)3-1-2-8-7-18-15(17)20-14(8)13/h4-7,19H,1-3H2,(H2,17,18,20)
定義日:2013-01-11
最終更新日:2013-04-12
公開日:2013-04-17
識別子（ID）:11-bromo-5,6,7,8-tetrahydropyrimido[4',5':3,4]cyclohepta[1,2-b]indol-2-amine
KKA
KKA
表記:(2S)-2-azanyl-6-oxidanylidene-6-[[(2S)-1-oxidanyl-1-oxidanylidene-4-sulfanyl-butan-2-yl]amino]hexanoic acid
組成式:C10 H18 N2 O5 S
SMILES:O=C(NC(C(=O)O)CCS)CCCC(C(=O)O)N
InChi:InChI=1S/C10H18N2O5S/c11-6(9(14)15)2-1-3-8(13)12-7(4-5-18)10(16)17/h6-7,18H,1-5,11H2,(H,12,13)(H,14,15)(H,16,17)/t6-,7-/m0/s1
定義日:2012-09-20
最終更新日:2013-04-12
公開日:2013-04-17
識別子（ID）:N~6~-[(1S)-1-carboxy-3-sulfanylpropyl]-6-oxo-L-lysine
0H7
0H7
表記:(3R)-1-azabicyclo[2.2.2]oct-3-yl[bis(5-chlorothiophen-2-yl)]methanol
組成式:C16 H17 Cl2 N O S2
SMILES:Clc1sc(cc1)C(O)(c2sc(Cl)cc2)C4C3CCN(CC3)C4
InChi:InChI=1S/C16H17Cl2NOS2/c17-14-3-1-12(21-14)16(20,13-2-4-15(18)22-13)11-9-19-7-5-10(11)6-8-19/h1-4,10-11,20H,5-9H2/t11-/m0/s1
定義日:2012-01-18
最終更新日:2013-04-12
公開日:2013-04-17
識別子（ID）:(3R)-1-azabicyclo[2.2.2]oct-3-yl[bis(5-chlorothiophen-2-yl)]methanol
0RD
0RD
表記:4-[({1-[(5-chloro-2-methoxyphenyl)sulfonyl]-4-methyl-2,3-dihydro-1H-indol-6-yl}carbonyl)amino]benzoic acid
組成式:C24 H21 Cl N2 O6 S
SMILES:O=C(O)c1ccc(cc1)NC(=O)c2cc(c3c(c2)N(CC3)S(=O)(=O)c4cc(Cl)ccc4OC)C
InChi:InChI=1S/C24H21ClN2O6S/c1-14-11-16(23(28)26-18-6-3-15(4-7-18)24(29)30)12-20-19(14)9-10-27(20)34(31,32)22-13-17(25)5-8-21(22)33-2/h3-8,11-13H,9-10H2,1-2H3,(H,26,28)(H,29,30)
定義日:2012-05-01
最終更新日:2013-04-12
公開日:2013-04-17
識別子（ID）:4-[({1-[(5-chloro-2-methoxyphenyl)sulfonyl]-4-methyl-2,3-dihydro-1H-indol-6-yl}carbonyl)amino]benzoic acid
0RK
0RK
表記:2-chloro-4-[({1-[(5-chloro-2-methoxyphenyl)sulfonyl]-4-methyl-2,3-dihydro-1H-indol-6-yl}carbonyl)amino]benzoic acid
組成式:C24 H20 Cl2 N2 O6 S
SMILES:O=C(O)c1ccc(cc1Cl)NC(=O)c2cc(c3c(c2)N(CC3)S(=O)(=O)c4cc(Cl)ccc4OC)C
InChi:InChI=1S/C24H20Cl2N2O6S/c1-13-9-14(23(29)27-16-4-5-18(24(30)31)19(26)12-16)10-20-17(13)7-8-28(20)35(32,33)22-11-15(25)3-6-21(22)34-2/h3-6,9-12H,7-8H2,1-2H3,(H,27,29)(H,30,31)
定義日:2012-05-02
最終更新日:2013-04-12
公開日:2013-04-17
識別子（ID）:2-chloro-4-[({1-[(5-chloro-2-methoxyphenyl)sulfonyl]-4-methyl-2,3-dihydro-1H-indol-6-yl}carbonyl)amino]benzoic acid
0SC
0SC
表記:2-(1-{[2-(5-fluoro-1H-indol-4-yl)-4-(morpholin-4-yl)pyrido[3,2-d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2-ol
組成式:C28 H33 F N6 O2
SMILES:Fc6ccc1c(ccn1)c6c3nc(N2CCOCC2)c4nc(ccc4n3)CN5CCC(C(O)(C)C)CC5
InChi:InChI=1S/C28H33FN6O2/c1-28(2,36)18-8-11-34(12-9-18)17-19-3-5-23-25(31-19)27(35-13-15-37-16-14-35)33-26(32-23)24-20-7-10-30-22(20)6-4-21(24)29/h3-7,10,18,30,36H,8-9,11-17H2,1-2H3
定義日:2012-05-21
最終更新日:2013-04-12
公開日:2013-04-17
識別子（ID）:2-(1-{[2-(5-fluoro-1H-indol-4-yl)-4-(morpholin-4-yl)pyrido[3,2-d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2-ol
0SE
0SE
表記:2-(1-{[2-(2-aminopyrimidin-5-yl)-4-(morpholin-4-yl)pyrido[3,2-d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2-ol
組成式:C24 H32 N8 O2
SMILES:n3c(nc1c(nc(cc1)CN2CCC(C(O)(C)C)CC2)c3N4CCOCC4)c5cnc(nc5)N
InChi:InChI=1S/C24H32N8O2/c1-24(2,33)17-5-7-31(8-6-17)15-18-3-4-19-20(28-18)22(32-9-11-34-12-10-32)30-21(29-19)16-13-26-23(25)27-14-16/h3-4,13-14,17,33H,5-12,15H2,1-2H3,(H2,25,26,27)
定義日:2012-05-21
最終更新日:2013-04-12
公開日:2013-04-17
識別子（ID）:2-(1-{[2-(2-aminopyrimidin-5-yl)-4-(morpholin-4-yl)pyrido[3,2-d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2-ol
2XX
2XX
表記:(2R)-2-ethyl-4-hydroxy-5-methylfuran-3(2H)-one
組成式:C7 H10 O3
SMILES:O=C1C(O)=C(OC1CC)C
InChi:InChI=1S/C7H10O3/c1-3-5-7(9)6(8)4(2)10-5/h5,8H,3H2,1-2H3/t5-/m1/s1
定義日:2012-12-20
最終更新日:2013-04-12
公開日:2013-04-17
識別子（ID）:(2R)-2-ethyl-4-hydroxy-5-methylfuran-3(2H)-one
13V
13V
表記:4-{3-[2-amino-5-(2-methoxyethoxy)pyrimidin-4-yl]-1H-indol-5-yl}-2-methylbut-3-yn-2-ol
組成式:C20 H22 N4 O3
SMILES:O(C)CCOc3cnc(nc3c2c1cc(C#CC(O)(C)C)ccc1nc2)N
InChi:InChI=1S/C20H22N4O3/c1-20(2,25)7-6-13-4-5-16-14(10-13)15(11-22-16)18-17(27-9-8-26-3)12-23-19(21)24-18/h4-5,10-12,22,25H,8-9H2,1-3H3,(H2,21,23,24)
定義日:2013-01-11
最終更新日:2013-04-12
公開日:2013-04-17
識別子（ID）:4-{3-[2-amino-5-(2-methoxyethoxy)pyrimidin-4-yl]-1H-indol-5-yl}-2-methylbut-3-yn-2-ol
1E2
1E2
表記:(2S)-3-(acetyloxy)-2-hydroxypropyl 6-deoxy-6-sulfo-beta-D-glucopyranoside
組成式:C11 H20 O11 S
SMILES:O=S(=O)(O)CC1OC(OCC(O)COC(=O)C)C(O)C(O)C1O
InChi:InChI=1S/C11H20O11S/c1-5(12)20-2-6(13)3-21-11-10(16)9(15)8(14)7(22-11)4-23(17,18)19/h6-11,13-16H,2-4H2,1H3,(H,17,18,19)/t6-,7-,8-,9+,10-,11-/m1/s1
定義日:2012-12-18
最終更新日:2013-04-12
公開日:2013-04-17
識別子（ID）:(2S)-3-(acetyloxy)-2-hydroxypropyl 6-deoxy-6-sulfo-beta-D-glucopyranoside
1JE
1JE
表記:[(1R)-5,8-dichloro-1-propyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl]acetic acid
組成式:C16 H17 Cl2 N O3
SMILES:O=C(O)CC3(OCCc2c3nc1c(Cl)ccc(Cl)c12)CCC
InChi:InChI=1S/C16H17Cl2NO3/c1-2-6-16(8-12(20)21)15-9(5-7-22-16)13-10(17)3-4-11(18)14(13)19-15/h3-4,19H,2,5-8H2,1H3,(H,20,21)/t16-/m1/s1
定義日:2013-02-15
最終更新日:2013-04-12
公開日:2013-04-17
識別子（ID）:[(1R)-5,8-dichloro-1-propyl-1,3,4,9-tetrahydropyrano[3,4-b]indol-1-yl]acetic acid
1JF
1JF
表記:4-chloro-2-{[(2,4,5-trichlorophenyl)sulfonyl]amino}benzoic acid
組成式:C13 H7 Cl4 N O4 S
SMILES:Clc1cc(c(Cl)cc1Cl)S(=O)(=O)Nc2cc(Cl)ccc2C(=O)O
InChi:InChI=1S/C13H7Cl4NO4S/c14-6-1-2-7(13(19)20)11(3-6)18-23(21,22)12-5-9(16)8(15)4-10(12)17/h1-5,18H,(H,19,20)
定義日:2013-02-15
最終更新日:2013-04-12
公開日:2013-04-17
識別子（ID）:4-chloro-2-{[(2,4,5-trichlorophenyl)sulfonyl]amino}benzoic acid
1JG
1JG
表記:2-{[(5-bromothiophen-2-yl)sulfonyl]amino}-4-chlorobenzoic acid
組成式:C11 H7 Br Cl N O4 S2
SMILES:O=S(=O)(c1sc(Br)cc1)Nc2cc(Cl)ccc2C(=O)O
InChi:InChI=1S/C11H7BrClNO4S2/c12-9-3-4-10(19-9)20(17,18)14-8-5-6(13)1-2-7(8)11(15)16/h1-5,14H,(H,15,16)
定義日:2013-02-15
最終更新日:2013-04-12
公開日:2013-04-17
識別子（ID）:2-{[(5-bromothiophen-2-yl)sulfonyl]amino}-4-chlorobenzoic acid
1JH
1JH
表記:2-{[(4-methylphenyl)sulfonyl]amino}-5-phenoxybenzoic acid
組成式:C20 H17 N O5 S
SMILES:O=S(=O)(Nc2ccc(Oc1ccccc1)cc2C(=O)O)c3ccc(cc3)C
InChi:InChI=1S/C20H17NO5S/c1-14-7-10-17(11-8-14)27(24,25)21-19-12-9-16(13-18(19)20(22)23)26-15-5-3-2-4-6-15/h2-13,21H,1H3,(H,22,23)
定義日:2013-02-15
最終更新日:2013-04-12
公開日:2013-04-17
識別子（ID）:2-{[(4-methylphenyl)sulfonyl]amino}-5-phenoxybenzoic acid
1JL
1JL
表記:2-{[(4-methylphenyl)sulfonyl]amino}-4-phenoxybenzoic acid
組成式:C20 H17 N O5 S
SMILES:O=S(=O)(Nc2cc(Oc1ccccc1)ccc2C(=O)O)c3ccc(cc3)C
InChi:InChI=1S/C20H17NO5S/c1-14-7-10-17(11-8-14)27(24,25)21-19-13-16(9-12-18(19)20(22)23)26-15-5-3-2-4-6-15/h2-13,21H,1H3,(H,22,23)
定義日:2013-02-15
最終更新日:2013-04-12
公開日:2013-04-17
識別子（ID）:2-{[(4-methylphenyl)sulfonyl]amino}-4-phenoxybenzoic acid
1K7
1K7
表記:(1S,2S)-2-[(2R)-2-azanyl-4-phenyl-butyl]cyclopropan-1-amine
組成式:C13 H20 N2
SMILES:N[CH](CCc1ccccc1)C[CH]2C[CH]2N
InChi:InChI=1S/C13H20N2/c14-12(8-11-9-13(11)15)7-6-10-4-2-1-3-5-10/h1-5,11-13H,6-9,14-15H2/t11-,12-,13+/m1/s1
定義日:2013-03-01
最終更新日:2013-04-12
公開日:2013-04-17
識別子（ID）:(1S,2S)-2-[(2R)-2-azanyl-4-phenyl-butyl]cyclopropan-1-amine

223532

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