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3J9
3J9
表記:(4R,4a'S,10a'R)-8'-(2-fluoropyridin-3-yl)-4a'-methyl-3',4',4a',10a'-tetrahydro-2'H-spiro[1,3-oxazole-4,10'-pyrano[3,2-b]chromen]-2-amine
組成式:C20 H20 F N3 O3
SMILES:Fc1ncccc1c5cc4c(OC2(CCCOC2C43N=C(OC3)N)C)cc5
InChi:InChI=1S/C20H20FN3O3/c1-19-7-3-9-25-17(19)20(11-26-18(22)24-20)14-10-12(5-6-15(14)27-19)13-4-2-8-23-16(13)21/h2,4-6,8,10,17H,3,7,9,11H2,1H3,(H2,22,24)/t17-,19-,20-/m0/s1
定義日:2014-08-22
最終更新日:2014-11-28
公開日:2014-12-03
識別子（ID）:(4R,4a'S,10a'R)-8'-(2-fluoropyridin-3-yl)-4a'-methyl-3',4',4a',10a'-tetrahydro-2'H-spiro[1,3-oxazole-4,10'-pyrano[3,2-b]chromen]-2-amine
VC2
VC2
表記:(3S,5S,7aR)-2,2-dimethyl-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid
組成式:C9 H15 N O2 S3
SMILES:O=C(O)C1N2C(SCC2SC1(C)C)CS
InChi:InChI=1S/C9H15NO2S3/c1-9(2)7(8(11)12)10-5(3-13)14-4-6(10)15-9/h5-7,13H,3-4H2,1-2H3,(H,11,12)/t5-,6+,7-/m0/s1
定義日:2013-12-06
最終更新日:2014-11-21
公開日:2014-11-26
識別子（ID）:(3S,5S,7aR)-2,2-dimethyl-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid
3R9
3R9
表記:(3S,5S,7aR)-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid
組成式:C7 H11 N O2 S3
SMILES:O=C(O)C1N2C(SCC2SC1)CS
InChi:InChI=1S/C7H11NO2S3/c9-7(10)4-2-12-6-3-13-5(1-11)8(4)6/h4-6,11H,1-3H2,(H,9,10)/t4-,5+,6-/m1/s1
定義日:2014-10-13
最終更新日:2014-11-21
公開日:2014-11-26
識別子（ID）:(3S,5S,7aR)-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid
ZXM
ZXM
表記:1-{(2R)-2-(dihydroxyboranyl)-2-[(thiophen-2-ylacetyl)amino]ethyl}-1H-1,2,3-triazole-4-carboxylic acid
組成式:C11 H13 B N4 O5 S
SMILES:O=C(NC(B(O)O)Cn1nnc(C(=O)O)c1)Cc2sccc2
InChi:InChI=1S/C11H13BN4O5S/c17-10(4-7-2-1-3-22-7)13-9(12(20)21)6-16-5-8(11(18)19)14-15-16/h1-3,5,9,20-21H,4,6H2,(H,13,17)(H,18,19)/t9-/m0/s1
定義日:2014-07-15
最終更新日:2014-11-14
公開日:2014-11-19
識別子（ID）:1-{(2R)-2-(dihydroxyboranyl)-2-[(thiophen-2-ylacetyl)amino]ethyl}-1H-1,2,3-triazole-4-carboxylic acid
Y3M
Y3M
表記:ethyl (9S)-9-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-8-hydroxy-5,6,7,9-tetrahydro-2H-pyrrolo[3,4-b]quinoline-3-carboxylate
組成式:C25 H22 N4 O4 S
SMILES:O=C(OCC)c6c5N=C1C(=C(O)CCC1)C(c4oc(Sc2nc3c(n2)cccc3)cc4)c5cn6
InChi:InChI=1S/C25H22N4O4S/c1-2-32-24(31)23-22-13(12-26-23)20(21-16(27-22)8-5-9-17(21)30)18-10-11-19(33-18)34-25-28-14-6-3-4-7-15(14)29-25/h3-4,6-7,10-12,20,26,30H,2,5,8-9H2,1H3,(H,28,29)/t20-/m1/s1
定義日:2014-09-02
最終更新日:2014-11-14
公開日:2014-11-19
識別子（ID）:ethyl (9S)-9-[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]-8-hydroxy-5,6,7,9-tetrahydro-2H-pyrrolo[3,4-b]quinoline-3-carboxylate
QMN
QMN
表記:ethyl (9S)-9-[3-(1H-benzimidazol-2-yloxy)phenyl]-8-oxo-4,5,6,7,8,9-hexahydro-2H-pyrrolo[3,4-b]quinoline-3-carboxylate
組成式:C27 H24 N4 O4
SMILES:O=C(OCC)c3c2NC1=C(C(=O)CCC1)C(c2cn3)c6cc(Oc5nc4ccccc4n5)ccc6
InChi:InChI=1S/C27H24N4O4/c1-2-34-26(33)25-24-17(14-28-25)22(23-20(29-24)11-6-12-21(23)32)15-7-5-8-16(13-15)35-27-30-18-9-3-4-10-19(18)31-27/h3-5,7-10,13-14,22,28-29H,2,6,11-12H2,1H3,(H,30,31)/t22-/m0/s1
定義日:2014-09-05
最終更新日:2014-11-14
公開日:2014-11-19
識別子（ID）:ethyl (9S)-9-[3-(1H-benzimidazol-2-yloxy)phenyl]-8-oxo-4,5,6,7,8,9-hexahydro-2H-pyrrolo[3,4-b]quinoline-3-carboxylate
JVE
JVE
表記:(4S)-4-(2-fluorophenyl)-2,4,6,7,8,9-hexahydro-5H-pyrazolo[3,4-b][1,7]naphthyridin-5-one
組成式:C15 H13 F N4 O
SMILES:Fc1ccccc1C4c2c(nnc2)NC3=C4C(=O)CNC3
InChi:InChI=1S/C15H13FN4O/c16-10-4-2-1-3-8(10)13-9-5-18-20-15(9)19-11-6-17-7-12(21)14(11)13/h1-5,13,17H,6-7H2,(H2,18,19,20)/t13-/m0/s1
定義日:2014-09-05
最終更新日:2014-11-14
公開日:2014-11-19
識別子（ID）:(4S)-4-(2-fluorophenyl)-2,4,6,7,8,9-hexahydro-5H-pyrazolo[3,4-b][1,7]naphthyridin-5-one
3QD
3QD
表記:ethylboronic acid
組成式:C2 H7 B O2
SMILES:OB(O)CC
InChi:InChI=1S/C2H7BO2/c1-2-3(4)5/h4-5H,2H2,1H3
定義日:2014-10-15
最終更新日:2014-11-07
公開日:2014-11-12
識別子（ID）:ethylboronic acid
3QJ
3QJ
表記:hexyl(trihydroxy)borate(1-)
組成式:C6 H16 B O3
SMILES:O[B-](O)(O)CCCCCC
InChi:InChI=1S/C6H16BO3/c1-2-3-4-5-6-7(8,9)10/h8-10H,2-6H2,1H3/q-1
定義日:2014-10-17
最終更新日:2014-11-07
公開日:2014-11-12
識別子（ID）:hexyl(trihydroxy)borate(1-)
3QK
3QK
表記:trihydroxy(octyl)borate(1-)
組成式:C8 H20 B O3
SMILES:O[B-](O)(O)CCCCCCCC
InChi:InChI=1S/C8H20BO3/c1-2-3-4-5-6-7-8-9(10,11)12/h10-12H,2-8H2,1H3/q-1
定義日:2014-10-17
最終更新日:2014-11-07
公開日:2014-11-12
識別子（ID）:trihydroxy(octyl)borate(1-)
G10
G10
表記:(3R,3aS,6aS)-4,4-difluorohexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
組成式:C27 H35 F2 N3 O7 S
SMILES:FC3(F)C4C(OC(=O)NC(Cc1ccccc1)C(O)CN(CC(C)C)S(=O)(=O)c2ccc(N)cc2)COC4OC3
InChi:InChI=1S/C27H35F2N3O7S/c1-17(2)13-32(40(35,36)20-10-8-19(30)9-11-20)14-22(33)21(12-18-6-4-3-5-7-18)31-26(34)39-23-15-37-25-24(23)27(28,29)16-38-25/h3-11,17,21-25,33H,12-16,30H2,1-2H3,(H,31,34)/t21-,22+,23-,24-,25-/m0/s1
定義日:2014-08-07
最終更新日:2014-10-31
公開日:2014-11-05
識別子（ID）:(3R,3aS,6aS)-4,4-difluorohexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
2P1
2P1
表記:N-(4-{[3-(trifluoromethyl)phenyl]sulfonyl}benzyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxamide
組成式:C21 H15 F3 N4 O3 S
SMILES:FC(F)(F)c1cc(ccc1)S(=O)(=O)c2ccc(cc2)CNC(=O)c3cc4cnnc4nc3
InChi:InChI=1S/C21H15F3N4O3S/c22-21(23,24)16-2-1-3-18(9-16)32(30,31)17-6-4-13(5-7-17)10-26-20(29)15-8-14-12-27-28-19(14)25-11-15/h1-9,11-12H,10H2,(H,26,29)(H,25,27,28)
定義日:2013-12-20
最終更新日:2014-10-17
公開日:2014-10-22
識別子（ID）:N-(4-{[3-(trifluoromethyl)phenyl]sulfonyl}benzyl)-2H-pyrazolo[3,4-b]pyridine-5-carboxamide
BUB
BUB
表記:1-BUTANE BORONIC ACID
組成式:C4 H11 B O2
SMILES:OB(O)CCCC
InChi:InChI=1S/C4H11BO2/c1-2-3-4-5(6)7/h6-7H,2-4H2,1H3
定義日:1999-07-08
最終更新日:2014-10-16
識別子（ID）:butylboronic acid
3VH
3VH
表記: (3aR,5aS,8S,10aS)-1-[(3S,6R,8aS)-1'-[(2S)-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-10-oxidanylidene-2,3,3a,5a,8,10a-hexahydrodipyrrolo[3,2-b:3',1'-f]azepine-8-carboxylic acid
組成式:C35 H38 Cl N5 O7
SMILES:O=C(O)C2C=CC1C=CC7C(C(=O)N12)N(C(=O)C4N3C(=O)C6(C=CC3CC4)N(C(=O)C(NC(=O)C)Cc5ccccc5Cl)CCC6)CC7
InChi:InChI=1S/C35H38ClN5O7/c1-20(42)37-26(19-22-5-2-3-6-25(22)36)30(43)39-17-4-15-35(39)16-13-24-9-11-27(41(24)34(35)48)31(44)38-18-14-21-7-8-23-10-12-28(33(46)47)40(23)32(45)29(21)38/h2-3,5-8,10,12-13,16,21,23-24,26-29H,4,9,11,14-15,17-19H2,1H3,(H,37,42)(H,46,47)/t21-,23-,24-,26-,27-,28-,29-,35+/m0/s1
定義日:2013-11-25
最終更新日:2014-10-10
公開日:2014-10-15
識別子（ID）:(3aR,5aS,8S,10aS)-1-({(3S,6R,8aS)-1'-[(2S)-2-(acetylamino)-3-(2-chlorophenyl)propanoyl]-5-oxo-1,2,3,8a-tetrahydrospiro[indolizine-6,2'-pyrrolidin]-3-yl}carbonyl)-10-oxo-1,2,3,3a,5a,8,10,10a-octahydrodipyrrolo[1,2-a:3',2'-e]azepine-8-carboxylic acid (non-preferred name)
2L9
2L9
表記:(3aR,5aS,8S,10aS)-10-oxo-1,2,3,3a,5a,8,10,10a-octahydrodipyrrolo[1,2-a:3',2'-e]azepine-8-carboxylic acid
組成式:C12 H14 N2 O3
SMILES:O=C(O)C2C=CC1C=CC3C(C(=O)N12)NCC3
InChi:InChI=1S/C12H14N2O3/c15-11-10-7(5-6-13-10)1-2-8-3-4-9(12(16)17)14(8)11/h1-4,7-10,13H,5-6H2,(H,16,17)/t7-,8-,9-,10-/m0/s1
定義日:2013-11-25
最終更新日:2014-10-10
公開日:2014-10-15
識別子（ID）:(3aR,5aS,8S,10aS)-10-oxo-1,2,3,3a,5a,8,10,10a-octahydrodipyrrolo[1,2-a:3',2'-e]azepine-8-carboxylic acid
YFB
YFB
表記:AMORFRUTIN B
組成式:C26 H32 O4
SMILES:O=C(O)c1c(cc(OC)c(c1O)C/C=C(C)CCC=C(/C)C)CCc2ccccc2
InChi:InChI=1S/C26H32O4/c1-18(2)9-8-10-19(3)13-16-22-23(30-4)17-21(24(25(22)27)26(28)29)15-14-20-11-6-5-7-12-20/h5-7,9,11-13,17,27H,8,10,14-16H2,1-4H3,(H,28,29)/b19-13+
定義日:2011-10-20
最終更新日:2014-09-05
公開日:2012-09-28
識別子（ID）:3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2-hydroxy-4-methoxy-6-(2-phenylethyl)benzoic acid
UGJ
UGJ
表記:3,6-Diamino-4-(2-chlorophenyl)thieno[2,3-b]pyridine-2,5-dicarbonitrile
組成式:C15 H8 Cl N5 S
SMILES:Clc3ccccc3c1c(C#N)c(nc2sc(C#N)c(c12)N)N
InChi:InChI=1S/C15H8ClN5S/c16-9-4-2-1-3-7(9)11-8(5-17)14(20)21-15-12(11)13(19)10(6-18)22-15/h1-4H,19H2,(H2,20,21)
定義日:2012-11-27
最終更新日:2014-09-05
公開日:2012-12-21
識別子（ID）:3,6-diamino-4-(2-chlorophenyl)thieno[2,3-b]pyridine-2,5-dicarbonitrile
PKL
PKL
表記:N-[2-(3-chlorophenyl)ethyl]-3-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-5-carboxamide
組成式:C21 H18 Cl N3 O S
SMILES:Clc1cccc(c1)CCNC(=O)c3cnc4scc(c2ccc(cc2)C)n34
InChi:InChI=1S/C21H18ClN3OS/c1-14-5-7-16(8-6-14)19-13-27-21-24-12-18(25(19)21)20(26)23-10-9-15-3-2-4-17(22)11-15/h2-8,11-13H,9-10H2,1H3,(H,23,26)
定義日:2014-05-21
最終更新日:2014-09-05
公開日:2014-09-03
識別子（ID）:N-[2-(3-chlorophenyl)ethyl]-3-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-5-carboxamide
Z0W
Z0W
表記:5H-pyrimido[5,4-b]indole
組成式:C10 H7 N3
SMILES:n1cc3c(nc1)c2c(cccc2)n3
InChi:InChI=1S/C10H7N3/c1-2-4-8-7(3-1)10-9(13-8)5-11-6-12-10/h1-6,13H
定義日:2013-04-09
最終更新日:2014-09-05
公開日:2013-05-22
識別子（ID）:5H-pyrimido[5,4-b]indole
Q0B
Q0B
表記:2-amino-1-(2-chlorophenyl)-N-(3-ethoxypropyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
組成式:C22 H22 Cl N5 O2
SMILES:Clc1ccccc1n3c(c(c2nc4ccccc4nc23)C(=O)NCCCOCC)N
InChi:InChI=1S/C22H22ClN5O2/c1-2-30-13-7-12-25-22(29)18-19-21(27-16-10-5-4-9-15(16)26-19)28(20(18)24)17-11-6-3-8-14(17)23/h3-6,8-11H,2,7,12-13,24H2,1H3,(H,25,29)
定義日:2014-03-21
最終更新日:2014-09-05
公開日:2014-08-13
識別子（ID）:2-amino-1-(2-chlorophenyl)-N-(3-ethoxypropyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
YM3
YM3
表記:ETHYL 4-(2-(AMINOMETHYL)MORPHOLINO)-1H-PYRAZOLO[3,4-B]PYRIDINE-5-CARBOXYLATE
組成式:C14 H19 N5 O3
SMILES:O=C(OCC)c1c(c2cnnc2nc1)N3CC(OCC3)CN
InChi:InChI=1S/C14H19N5O3/c1-2-21-14(20)11-6-16-13-10(7-17-18-13)12(11)19-3-4-22-9(5-15)8-19/h6-7,9H,2-5,8,15H2,1H3,(H,16,17,18)/t9-/m0/s1
定義日:2011-06-06
最終更新日:2014-09-05
識別子（ID）:ethyl 4-[(2S)-2-(aminomethyl)morpholin-4-yl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
5TF
5TF
表記:(S)-3-(1-(1H-pyrrolo(2,3-b)pyridin-3-yl)ethyl)-N-isopropyl-(1,2,4)triazolo(4,3-b)pyridazin-6-amine
組成式:C17 H19 N7
SMILES:n1nc4ccc(nn4c1C(c3c2cccnc2nc3)C)NC(C)C
InChi:InChI=1S/C17H19N7/c1-10(2)20-14-6-7-15-21-22-17(24(15)23-14)11(3)13-9-19-16-12(13)5-4-8-18-16/h4-11H,1-3H3,(H,18,19)(H,20,23)/t11-/m0/s1
定義日:2012-11-20
最終更新日:2014-09-05
公開日:2013-11-27
識別子（ID）:N-(propan-2-yl)-3-[(1S)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl][1,2,4]triazolo[4,3-b]pyridazin-6-amine
VFC
VFC
表記:N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxidanylidene-propan-2-yl]-2-(6-fluoranyl-1-methyl-indazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
組成式:C22 H19 F N8 O2
SMILES:N#CC5CN(C(=O)C(NC(=O)c2cnc1ncc(nc12)c4nn(c3cc(F)ccc34)C)C)C5
InChi:InChI=1S/C22H19FN8O2/c1-11(22(33)31-9-12(6-24)10-31)27-21(32)15-7-25-20-19(15)28-16(8-26-20)18-14-4-3-13(23)5-17(14)30(2)29-18/h3-5,7-8,11-12H,9-10H2,1-2H3,(H,25,26)(H,27,32)/t11-/m1/s1
定義日:2012-11-16
最終更新日:2014-09-05
公開日:2013-09-25
識別子（ID）:N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-(6-fluoro-1-methyl-1H-indazol-3-yl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
Q7M
Q7M
表記:2-amino-1-[4-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)phenyl]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
組成式:C25 H18 F3 N7 O2
SMILES:FC(F)(F)c1cc(ccc1)NC(=O)Nc2ccc(cc2)n4c(c(c3nc5ccccc5nc34)C(=O)N)N
InChi:InChI=1S/C25H18F3N7O2/c26-25(27,28)13-4-3-5-15(12-13)32-24(37)31-14-8-10-16(11-9-14)35-21(29)19(22(30)36)20-23(35)34-18-7-2-1-6-17(18)33-20/h1-12H,29H2,(H2,30,36)(H2,31,32,37)
定義日:2014-03-25
最終更新日:2014-09-05
公開日:2014-08-13
識別子（ID）:2-amino-1-[4-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)phenyl]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
R4L
R4L
表記:11-cyclopentyl-2-[[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl-phenyl]amino]-5-methyl-pyrimido[4,5-b][1,4]benzodiazepin-6-one
組成式:C35 H44 N8 O3
SMILES:O=C2c7ccccc7N(c1nc(ncc1N2C)Nc3ccc(cc3OC)C(=O)N5CCC(N4CCN(CC4)C)CC5)C6CCCC6
InChi:InChI=1S/C35H44N8O3/c1-39-18-20-41(21-19-39)25-14-16-42(17-15-25)33(44)24-12-13-28(31(22-24)46-3)37-35-36-23-30-32(38-35)43(26-8-4-5-9-26)29-11-7-6-10-27(29)34(45)40(30)2/h6-7,10-13,22-23,25-26H,4-5,8-9,14-21H2,1-3H3,(H,36,37,38)
定義日:2012-09-03
最終更新日:2014-09-05
公開日:2012-09-14
識別子（ID）:11-cyclopentyl-2-[(2-methoxy-4-{[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}phenyl)amino]-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one

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件を2024-08-07に公開中

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