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3LO
3LO
表記:(4S)-2'-(3,6-dihydro-2H-pyran-4-yl)-4'-fluoro-7'-(2-fluoropyridin-3-yl)spiro[1,3-oxazole-4,9'-xanthen]-2-amine
組成式:C25 H19 F2 N3 O3
SMILES:Fc1ncccc1c6cc5c(Oc3c(F)cc(C2=CCOCC2)cc3C54N=C(OC4)N)cc6
InChi:InChI=1S/C25H19F2N3O3/c26-20-12-16(14-5-8-31-9-6-14)11-19-22(20)33-21-4-3-15(17-2-1-7-29-23(17)27)10-18(21)25(19)13-32-24(28)30-25/h1-5,7,10-12H,6,8-9,13H2,(H2,28,30)/t25-/m0/s1
定義日:2014-09-16
最終更新日:2014-12-19
公開日:2014-12-24
識別子（ID）:(4S)-2'-(3,6-dihydro-2H-pyran-4-yl)-4'-fluoro-7'-(2-fluoropyridin-3-yl)spiro[1,3-oxazole-4,9'-xanthen]-2-amine
3LW
3LW
表記:(3s,5s,7s)-N-[(5-bromothiophen-2-yl)methyl]tricyclo[3.3.1.1~3,7~]decan-1-aminium
組成式:C15 H21 Br N S
SMILES:Brc1sc(cc1)C[NH2+]C34CC2CC(CC(C2)C3)C4
InChi:InChI=1S/C15H20BrNS/c16-14-2-1-13(18-14)9-17-15-6-10-3-11(7-15)5-12(4-10)8-15/h1-2,10-12,17H,3-9H2/p+1/t10-,11+,12-,15-
定義日:2014-09-19
最終更新日:2014-12-19
公開日:2014-12-24
識別子（ID）:(3s,5s,7s)-N-[(5-bromothiophen-2-yl)methyl]tricyclo[3.3.1.1~3,7~]decan-1-aminium
3OU
3OU
表記:6-(dimethylamino)-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholin-4-ylcarbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]-3,4-dihydroisoquinolin-1(2H)-one
組成式:C34 H36 N6 O5
SMILES:O=C(c1ccc(nc1)NC5=CC(c4cccc(N3C(=O)c2ccc(N(C)C)cc2CC3)c4CO)=CN(C5=O)C)N6CCOCC6
InChi:InChI=1S/C34H36N6O5/c1-37(2)25-8-9-27-22(17-25)11-12-40(33(27)43)30-6-4-5-26(28(30)21-41)24-18-29(34(44)38(3)20-24)36-31-10-7-23(19-35-31)32(42)39-13-15-45-16-14-39/h4-10,17-20,41H,11-16,21H2,1-3H3,(H,35,36)
定義日:2014-09-30
最終更新日:2014-12-19
公開日:2014-12-24
識別子（ID）:6-(dimethylamino)-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholin-4-ylcarbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]-3,4-dihydroisoquinolin-1(2H)-one
3OV
3OV
表記:6-(dimethylamino)-8-fluoro-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholin-4-ylcarbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]isoquinolin-1(2H)-one
組成式:C34 H33 F N6 O5
SMILES:O=C(c1ccc(nc1)NC5=CC(c4cccc(N3C=Cc2cc(N(C)C)cc(F)c2C3=O)c4CO)=CN(C5=O)C)N6CCOCC6
InChi:InChI=1S/C34H33FN6O5/c1-38(2)24-15-21-9-10-41(34(45)31(21)27(35)17-24)29-6-4-5-25(26(29)20-42)23-16-28(33(44)39(3)19-23)37-30-8-7-22(18-36-30)32(43)40-11-13-46-14-12-40/h4-10,15-19,42H,11-14,20H2,1-3H3,(H,36,37)
定義日:2014-09-30
最終更新日:2014-12-19
公開日:2014-12-24
識別子（ID）:6-(dimethylamino)-8-fluoro-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholin-4-ylcarbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]isoquinolin-1(2H)-one
3P0
3P0
表記:2-{8-fluoro-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]-1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl}-2-methylpropanenitrile
組成式:C36 H38 F N7 O3
SMILES:N#CC(c5cc(F)c6C(=O)N(c1cccc(c1CO)C=2C=C(C(=O)N(C=2)C)Nc4ncc(N3CCN(C)CC3)cc4)CCc6c5)(C)C
InChi:InChI=1S/C36H38FN7O3/c1-36(2,22-38)25-16-23-10-11-44(35(47)33(23)29(37)18-25)31-7-5-6-27(28(31)21-45)24-17-30(34(46)42(4)20-24)40-32-9-8-26(19-39-32)43-14-12-41(3)13-15-43/h5-9,16-20,45H,10-15,21H2,1-4H3,(H,39,40)
定義日:2014-09-30
最終更新日:2014-12-19
公開日:2014-12-24
識別子（ID）:2-{8-fluoro-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]-1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl}-2-methylpropanenitrile
3QX
3QX
表記:4-{[(1R,2S)-2-fluoro-2-methylcyclopentyl]amino}pyrrolo[1,2-b]pyridazine-3-carboxamide
組成式:C14 H17 F N4 O
SMILES:FC3(C)CCCC3Nc1c2cccn2ncc1C(=O)N
InChi:InChI=1S/C14H17FN4O/c1-14(15)6-2-5-11(14)18-12-9(13(16)20)8-17-19-7-3-4-10(12)19/h3-4,7-8,11,18H,2,5-6H2,1H3,(H2,16,20)/t11-,14+/m1/s1
定義日:2014-10-09
最終更新日:2014-12-19
公開日:2014-12-24
識別子（ID）:4-{[(1R,2S)-2-fluoro-2-methylcyclopentyl]amino}pyrrolo[1,2-b]pyridazine-3-carboxamide
36Z
36Z
表記:methyl 3-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate
組成式:C13 H14 N2 O3
SMILES:O=C(OC)c1cc(cc(N)c1)c2c(onc2C)C
InChi:InChI=1S/C13H14N2O3/c1-7-12(8(2)18-15-7)9-4-10(13(16)17-3)6-11(14)5-9/h4-6H,14H2,1-3H3
定義日:2014-06-27
最終更新日:2014-12-19
公開日:2014-12-24
識別子（ID）:methyl 3-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate
37N
37N
表記:3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(phenylsulfonyl)amino]benzoic acid
組成式:C18 H16 N2 O5 S
SMILES:O=C(O)c2cc(cc(NS(=O)(=O)c1ccccc1)c2)c3c(onc3C)C
InChi:InChI=1S/C18H16N2O5S/c1-11-17(12(2)25-19-11)13-8-14(18(21)22)10-15(9-13)20-26(23,24)16-6-4-3-5-7-16/h3-10,20H,1-2H3,(H,21,22)
定義日:2014-07-01
最終更新日:2014-12-19
公開日:2014-12-24
識別子（ID）:3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(phenylsulfonyl)amino]benzoic acid
RLB
RLB
表記:Lambda-[Ru(bpy)2dppz]2+
組成式:C38 H26 N8 Ru
SMILES:n1c3c9c8c4c(c3nc2c1cccc2)cccn4[Ru]7%12(n5ccccc5c6ccccn67)(n8ccc9)n%10ccccc%10c%11ccccn%11%12
InChi:InChI=1S/C18H10N4.2C10H8N2.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:2013-02-14
最終更新日:2014-12-19
公開日:2014-12-24
識別子（ID）:bis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)(dipyrido[3,2-a:2',3'-c]phenazine-kappa~2~N~4~,N~5~)ruthenium
GXP
GXP
表記:(4S)-4-hydroxy-2,5-dioxopentanoic acid
組成式:C5 H6 O5
SMILES:O=CC(O)CC(=O)C(=O)O
InChi:InChI=1S/C5H6O5/c6-2-3(7)1-4(8)5(9)10/h2-3,7H,1H2,(H,9,10)/t3-/m0/s1
定義日:2014-01-16
最終更新日:2014-12-19
公開日:2014-12-24
識別子（ID）:(4S)-4-hydroxy-2,5-dioxopentanoic acid
GXS
GXS
表記:(4R)-4-hydroxy-2,5-dioxopentanoic acid
組成式:C5 H6 O5
SMILES:O=CC(O)CC(=O)C(=O)O
InChi:InChI=1S/C5H6O5/c6-2-3(7)1-4(8)5(9)10/h2-3,7H,1H2,(H,9,10)/t3-/m1/s1
定義日:2014-01-16
最終更新日:2014-12-19
公開日:2014-12-24
識別子（ID）:(4R)-4-hydroxy-2,5-dioxopentanoic acid
3VD
3VD
表記:N-{(1S)-1-[8-chloro-2-(3-fluorophenyl)quinolin-3-yl]ethyl}-9H-purin-6-amine
組成式:C22 H16 Cl F N6
SMILES:Fc1cccc(c1)c2nc5c(cc2C(Nc4ncnc3c4ncn3)C)cccc5Cl
InChi:InChI=1S/C22H16ClFN6/c1-12(29-22-20-21(26-10-25-20)27-11-28-22)16-9-14-5-3-7-17(23)19(14)30-18(16)13-4-2-6-15(24)8-13/h2-12H,1H3,(H2,25,26,27,28,29)/t12-/m0/s1
定義日:2014-11-12
最終更新日:2014-12-12
公開日:2014-12-17
識別子（ID）:N-{(1S)-1-[8-chloro-2-(3-fluorophenyl)quinolin-3-yl]ethyl}-9H-purin-6-amine
3VE
3VE
表記:N-{(1S)-1-[8-chloro-2-(2-methylpyridin-3-yl)quinolin-3-yl]ethyl}-9H-purin-6-amine
組成式:C22 H18 Cl N7
SMILES:Clc2cccc1cc(c(nc12)c3cccnc3C)C(Nc5ncnc4c5ncn4)C
InChi:InChI=1S/C22H18ClN7/c1-12-15(6-4-8-24-12)19-16(9-14-5-3-7-17(23)18(14)30-19)13(2)29-22-20-21(26-10-25-20)27-11-28-22/h3-11,13H,1-2H3,(H2,25,26,27,28,29)/t13-/m0/s1
定義日:2014-11-12
最終更新日:2014-12-12
公開日:2014-12-17
識別子（ID）:N-{(1S)-1-[8-chloro-2-(2-methylpyridin-3-yl)quinolin-3-yl]ethyl}-9H-purin-6-amine
R1S
R1S
表記:N-(6-chloro-1,3-benzothiazol-2-yl)-1-benzothiophene-3-sulfonamide
組成式:C15 H9 Cl N2 O2 S3
SMILES:O=S(=O)(c1c2ccccc2sc1)Nc3nc4ccc(Cl)cc4s3
InChi:InChI=1S/C15H9ClN2O2S3/c16-9-5-6-11-13(7-9)22-15(17-11)18-23(19,20)14-8-21-12-4-2-1-3-10(12)14/h1-8H,(H,17,18)
定義日:2014-11-06
最終更新日:2014-12-12
公開日:2014-12-17
識別子（ID）:N-(6-chloro-1,3-benzothiazol-2-yl)-1-benzothiophene-3-sulfonamide
R2S
R2S
表記:N-(6-chloro-1,3-benzothiazol-2-yl)-1-benzothiophene-2-sulfonamide
組成式:C15 H9 Cl N2 O2 S3
SMILES:O=S(=O)(c1sc2ccccc2c1)Nc3nc4ccc(Cl)cc4s3
InChi:InChI=1S/C15H9ClN2O2S3/c16-10-5-6-11-13(8-10)22-15(17-11)18-23(19,20)14-7-9-3-1-2-4-12(9)21-14/h1-8H,(H,17,18)
定義日:2014-11-06
最終更新日:2014-12-12
公開日:2014-12-17
識別子（ID）:N-(6-chloro-1,3-benzothiazol-2-yl)-1-benzothiophene-2-sulfonamide
35D
35D
表記:1-[4-(3-{[1-(quinolin-2-yl)azetidin-3-yl]oxy}quinoxalin-2-yl)piperidin-1-yl]ethanone
組成式:C27 H27 N5 O2
SMILES:O=C(N6CCC(c4nc5c(nc4OC3CN(c1nc2c(cc1)cccc2)C3)cccc5)CC6)C
InChi:InChI=1S/C27H27N5O2/c1-18(33)31-14-12-20(13-15-31)26-27(30-24-9-5-4-8-23(24)29-26)34-21-16-32(17-21)25-11-10-19-6-2-3-7-22(19)28-25/h2-11,20-21H,12-17H2,1H3
定義日:2014-06-18
最終更新日:2014-12-12
公開日:2014-12-17
識別子（ID）:1-[4-(3-{[1-(quinolin-2-yl)azetidin-3-yl]oxy}quinoxalin-2-yl)piperidin-1-yl]ethanone
35E
35E
表記:[1-(3-{[1-(quinolin-2-yl)azetidin-3-yl]oxy}pyrazin-2-yl)piperidin-4-yl]methanol
組成式:C22 H25 N5 O2
SMILES:n4ccnc(OC3CN(c1nc2c(cc1)cccc2)C3)c4N5CCC(CC5)CO
InChi:InChI=1S/C22H25N5O2/c28-15-16-7-11-26(12-8-16)21-22(24-10-9-23-21)29-18-13-27(14-18)20-6-5-17-3-1-2-4-19(17)25-20/h1-6,9-10,16,18,28H,7-8,11-15H2
定義日:2014-06-18
最終更新日:2014-12-12
公開日:2014-12-17
識別子（ID）:[1-(3-{[1-(quinolin-2-yl)azetidin-3-yl]oxy}pyrazin-2-yl)piperidin-4-yl]methanol
3DL
3DL
表記:4-[6-(3-hydroxyphenyl)pyrazin-2-yl]benzoic acid
組成式:C17 H12 N2 O3
SMILES:O=C(O)c3ccc(c2nc(c1cc(O)ccc1)cnc2)cc3
InChi:InChI=1S/C17H12N2O3/c20-14-3-1-2-13(8-14)16-10-18-9-15(19-16)11-4-6-12(7-5-11)17(21)22/h1-10,20H,(H,21,22)
定義日:2014-07-30
最終更新日:2014-12-12
公開日:2014-12-17
識別子（ID）:4-[6-(3-hydroxyphenyl)pyrazin-2-yl]benzoic acid
3DV
3DV
表記:4-[3-amino-6-(3-hydroxyphenyl)pyrazin-2-yl]benzoic acid
組成式:C17 H13 N3 O3
SMILES:O=C(O)c1ccc(cc1)c2nc(cnc2N)c3cccc(O)c3
InChi:InChI=1S/C17H13N3O3/c18-16-15(10-4-6-11(7-5-10)17(22)23)20-14(9-19-16)12-2-1-3-13(21)8-12/h1-9,21H,(H2,18,19)(H,22,23)
定義日:2014-07-30
最終更新日:2014-12-12
公開日:2014-12-17
識別子（ID）:4-[3-amino-6-(3-hydroxyphenyl)pyrazin-2-yl]benzoic acid
3DW
3DW
表記:3-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carboxylic acid
組成式:C22 H21 N5 O2
SMILES:O=C(O)c5ncc2c(c1cc(cnc1n2)c3ccc(cc3)N4CCN(C)CC4)c5
InChi:InChI=1S/C22H21N5O2/c1-26-6-8-27(9-7-26)16-4-2-14(3-5-16)15-10-18-17-11-19(22(28)29)23-13-20(17)25-21(18)24-12-15/h2-5,10-13H,6-9H2,1H3,(H,24,25)(H,28,29)
定義日:2014-07-30
最終更新日:2014-12-12
公開日:2014-12-17
識別子（ID）:3-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carboxylic acid
3DX
3DX
表記:3-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile
組成式:C22 H20 N6
SMILES:N#Cc5ncc2c(c1cc(cnc1n2)c3ccc(cc3)N4CCN(C)CC4)c5
InChi:InChI=1S/C22H20N6/c1-27-6-8-28(9-7-27)18-4-2-15(3-5-18)16-10-20-19-11-17(12-23)24-14-21(19)26-22(20)25-13-16/h2-5,10-11,13-14H,6-9H2,1H3,(H,25,26)
定義日:2014-07-30
最終更新日:2014-12-12
公開日:2014-12-17
識別子（ID）:3-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile
3G6
3G6
表記:(2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid (non-preferred name)
組成式:C22 H32 O3
SMILES:O=C(O)C(C)C4CCC3C2C(C1(C(=CC(=O)CC1)CC2)C)CCC34C
InChi:InChI=1S/C22H32O3/c1-13(20(24)25)17-6-7-18-16-5-4-14-12-15(23)8-10-21(14,2)19(16)9-11-22(17,18)3/h12-13,16-19H,4-11H2,1-3H3,(H,24,25)/t13-,16-,17+,18-,19-,21-,22+/m0/s1
定義日:2014-08-14
最終更新日:2014-12-12
公開日:2014-12-17
識別子（ID）:(2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid (non-preferred name)
E91
E91
表記:4-[(E)-(9H-fluoren-9-ylidenehydrazinylidene)methyl]benzoic acid
組成式:C21 H14 N2 O2
SMILES:O=C(O)c1ccc(cc1)C=NN=C4/c2ccccc2c3c4cccc3
InChi:InChI=1S/C21H14N2O2/c24-21(25)15-11-9-14(10-12-15)13-22-23-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-13H,(H,24,25)/b22-13+
定義日:2014-10-20
最終更新日:2014-12-12
公開日:2014-12-17
識別子（ID）:4-[(E)-(9H-fluoren-9-ylidenehydrazinylidene)methyl]benzoic acid
Y22
Y22
表記:6-(trifluoromethyl)-3-{[4-(trifluoromethyl)benzyl]amino}quinoxaline-2-carboxylic acid
組成式:C18 H11 F6 N3 O2
SMILES:FC(F)(F)c1ccc(cc1)CNc2nc3cc(ccc3nc2C(=O)O)C(F)(F)F
InChi:InChI=1S/C18H11F6N3O2/c19-17(20,21)10-3-1-9(2-4-10)8-25-15-14(16(28)29)26-12-6-5-11(18(22,23)24)7-13(12)27-15/h1-7H,8H2,(H,25,27)(H,28,29)
定義日:2014-04-02
最終更新日:2014-12-05
公開日:2014-12-10
識別子（ID）:6-(trifluoromethyl)-3-{[4-(trifluoromethyl)benzyl]amino}quinoxaline-2-carboxylic acid
1UA
1UA
表記:2-[(4-methylbenzyl)sulfanyl]-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one
組成式:C15 H16 N2 O S
SMILES:O=C2C3=C(N=C(SCc1ccc(cc1)C)N2)CCC3
InChi:InChI=1S/C15H16N2OS/c1-10-5-7-11(8-6-10)9-19-15-16-13-4-2-3-12(13)14(18)17-15/h5-8H,2-4,9H2,1H3,(H,16,17,18)
定義日:2013-06-05
最終更新日:2014-12-05
公開日:2014-12-10
識別子（ID）:2-[(4-methylbenzyl)sulfanyl]-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one

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