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652
652
表記:2-{2-[2-(2-chlorophenyl)propan-2-yl]-1-[3'-(methylsulfonyl)biphenyl-4-yl]-1H-imidazol-4-yl}propan-2-ol
組成式:C28 H29 Cl N2 O3 S
SMILES:O=S(=O)(c4cccc(c1ccc(cc1)n2cc(nc2C(c3ccccc3Cl)(C)C)C(O)(C)C)c4)C
InChi:InChI=1S/C28H29ClN2O3S/c1-27(2,23-11-6-7-12-24(23)29)26-30-25(28(3,4)32)18-31(26)21-15-13-19(14-16-21)20-9-8-10-22(17-20)35(5,33)34/h6-18,32H,1-5H3
定義日:2014-12-02
最終更新日:2014-12-26
公開日:2014-12-31
識別子（ID）:2-{2-[2-(2-chlorophenyl)propan-2-yl]-1-[3'-(methylsulfonyl)biphenyl-4-yl]-1H-imidazol-4-yl}propan-2-ol
3N8
3N8
表記:4-fluorobenzene-1,2-diol
組成式:C6 H5 F O2
SMILES:Fc1cc(O)c(O)cc1
InChi:InChI=1S/C6H5FO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H
定義日:2014-09-25
最終更新日:2014-12-26
公開日:2014-12-31
識別子（ID）:4-fluorobenzene-1,2-diol
3N9
3N9
表記:(6S)-4-fluoro-6-hydroperoxy-6-hydroxycyclohexa-2,4-dien-1-one
組成式:C6 H5 F O4
SMILES:FC1=CC(O)(OO)C(=O)C=C1
InChi:InChI=1S/C6H5FO4/c7-4-1-2-5(8)6(9,3-4)11-10/h1-3,9-10H/t6-/m0/s1
定義日:2014-09-25
最終更新日:2014-12-26
公開日:2014-12-31
識別子（ID）:(6S)-4-fluoro-6-hydroperoxy-6-hydroxycyclohexa-2,4-dien-1-one
3NJ
3NJ
表記:4-fluorooxepine-2,7-dione
組成式:C6 H3 F O3
SMILES:FC=1C=CC(=O)OC(=O)C=1
InChi:InChI=1S/C6H3FO3/c7-4-1-2-5(8)10-6(9)3-4/h1-3H
定義日:2014-09-26
最終更新日:2014-12-26
公開日:2014-12-31
識別子（ID）:4-fluorooxepine-2,7-dione
3SJ
3SJ
表記:1-methyl-5-(1-methyl-3-{[4-(quinolin-2-yl)phenoxy]methyl}-1H-pyrazol-4-yl)pyridin-2(1H)-one
組成式:C26 H22 N4 O2
SMILES:O=C5C=CC(c1cn(nc1COc4ccc(c2nc3c(cc2)cccc3)cc4)C)=CN5C
InChi:InChI=1S/C26H22N4O2/c1-29-15-20(10-14-26(29)31)22-16-30(2)28-25(22)17-32-21-11-7-19(8-12-21)24-13-9-18-5-3-4-6-23(18)27-24/h3-16H,17H2,1-2H3
定義日:2014-10-17
最終更新日:2014-12-26
公開日:2014-12-31
識別子（ID）:1-methyl-5-(1-methyl-3-{[4-(quinolin-2-yl)phenoxy]methyl}-1H-pyrazol-4-yl)pyridin-2(1H)-one
3AJ
3AJ
表記:1-({[(1R,2S,3R,5Z,7E,14beta,17alpha)-1,3,25-trihydroxy-9,10-secocholesta-5,7,10-trien-2-yl]oxy}methyl)cyclopropanecarbonitrile
組成式:C32 H49 N O4
SMILES:N#CC4(COC3C(O)C(C(=C/C=C1CCCC2(C)C(C(C)CCCC(O)(C)C)CCC12)CC3O)=C)CC4
InChi:InChI=1S/C32H49NO4/c1-21(8-6-14-30(3,4)36)25-12-13-26-23(9-7-15-31(25,26)5)10-11-24-18-27(34)29(28(35)22(24)2)37-20-32(19-33)16-17-32/h10-11,21,25-29,34-36H,2,6-9,12-18,20H2,1,3-5H3/b23-10+,24-11-/t21-,25-,26+,27-,28-,29+,31-/m1/s1
定義日:2014-07-16
最終更新日:2014-12-26
公開日:2014-12-31
識別子（ID）:1-({[(1R,2S,3R,5Z,7E,14beta,17alpha)-1,3,25-trihydroxy-9,10-secocholesta-5,7,10-trien-2-yl]oxy}methyl)cyclopropanecarbonitrile
3K6
3K6
表記:N,N-dimethyl-4-[(6R)-6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide
組成式:C22 H24 N6 O2 S
SMILES:O=S(=O)(N(C)C)c5ccc(c1c4n(nc1)CC(N(c3ccnc2nccc23)C4)C)cc5
InChi:InChI=1S/C22H24N6O2S/c1-15-13-28-21(14-27(15)20-9-11-24-22-18(20)8-10-23-22)19(12-25-28)16-4-6-17(7-5-16)31(29,30)26(2)3/h4-12,15H,13-14H2,1-3H3,(H,23,24)/t15-/m1/s1
定義日:2014-08-29
最終更新日:2014-12-26
公開日:2014-12-31
識別子（ID）:N,N-dimethyl-4-[(6R)-6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide
6GL
6GL
表記:5-(phosphonooxy)-L-norvaline
組成式:C5 H12 N O6 P
SMILES:O=C(O)C(N)CCCOP(=O)(O)O
InChi:InChI=1S/C5H12NO6P/c6-4(5(7)8)2-1-3-12-13(9,10)11/h4H,1-3,6H2,(H,7,8)(H2,9,10,11)/t4-/m0/s1
定義日:2013-07-31
最終更新日:2014-12-26
公開日:2014-12-31
識別子（ID）:5-(phosphonooxy)-L-norvaline
CTW
CTW
表記:N-(4-fluorobenzoyl)-L-gamma-glutamyl-5-{[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]oxy}-L-norvaline
組成式:C22 H29 F N3 O13 P
SMILES:O=C(c1ccc(F)cc1)NC(C(=O)O)CCC(=O)NC(C(=O)O)CCCOP(=O)(O)NC(C(=O)O)CCC(=O)O
InChi:InChI=1S/C22H29FN3O13P/c23-13-5-3-12(4-6-13)19(30)25-15(21(33)34)7-9-17(27)24-14(20(31)32)2-1-11-39-40(37,38)26-16(22(35)36)8-10-18(28)29/h3-6,14-16H,1-2,7-11H2,(H,24,27)(H,25,30)(H,28,29)(H,31,32)(H,33,34)(H,35,36)(H2,26,37,38)/t14-,15-,16-/m0/s1
定義日:2013-07-31
最終更新日:2014-12-26
公開日:2014-12-31
識別子（ID）:N-(4-fluorobenzoyl)-L-gamma-glutamyl-5-{[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]oxy}-L-norvaline
I13
I13
表記:1-(2-{3-[(1E)-N-(2-aminoethoxy)ethanimidoyl]phenyl}propan-2-yl)-3-(4-chloro-3-nitrophenyl)urea
組成式:C20 H24 Cl N5 O4
SMILES:O=[N+]([O-])c1cc(ccc1Cl)NC(=O)NC(c2cccc(C(=NOCCN)C)c2)(C)C
InChi:InChI=1S/C20H24ClN5O4/c1-13(25-30-10-9-22)14-5-4-6-15(11-14)20(2,3)24-19(27)23-16-7-8-17(21)18(12-16)26(28)29/h4-8,11-12H,9-10,22H2,1-3H3,(H2,23,24,27)/b25-13+
定義日:2014-11-26
最終更新日:2014-12-26
公開日:2014-12-31
識別子（ID）:1-(2-{3-[(1E)-N-(2-aminoethoxy)ethanimidoyl]phenyl}propan-2-yl)-3-(4-chloro-3-nitrophenyl)urea
JD5
JD5
表記:[({5-[4-(cyclopropyloxy)phenyl]pyridin-3-yl}amino)methanediyl]bis(phosphonic acid)
組成式:C15 H18 N2 O7 P2
SMILES:O=P(O)(O)C(Nc1cc(cnc1)c3ccc(OC2CC2)cc3)P(=O)(O)O
InChi:InChI=1S/C15H18N2O7P2/c18-25(19,20)15(26(21,22)23)17-12-7-11(8-16-9-12)10-1-3-13(4-2-10)24-14-5-6-14/h1-4,7-9,14-15,17H,5-6H2,(H2,18,19,20)(H2,21,22,23)
定義日:2013-03-15
最終更新日:2014-12-26
公開日:2014-12-31
識別子（ID）:[({5-[4-(cyclopropyloxy)phenyl]pyridin-3-yl}amino)methanediyl]bis(phosphonic acid)
W13
W13
表記:(5R)-2-[(2-chlorophenyl)sulfanyl]-5-[2,6-dichloro-3-(tetrahydro-2H-pyran-4-ylamino)phenyl]-3-hydroxycyclohex-2-en-1-one
組成式:C23 H22 Cl3 N O3 S
SMILES:Clc4ccccc4SC3=C(O)CC(c2c(Cl)c(NC1CCOCC1)ccc2Cl)CC3=O
InChi:InChI=1S/C23H22Cl3NO3S/c24-15-3-1-2-4-20(15)31-23-18(28)11-13(12-19(23)29)21-16(25)5-6-17(22(21)26)27-14-7-9-30-10-8-14/h1-6,13-14,27-28H,7-12H2/t13-/m1/s1
定義日:2014-08-26
最終更新日:2014-12-19
公開日:2014-12-24
識別子（ID）:(5R)-2-[(2-chlorophenyl)sulfanyl]-5-[2,6-dichloro-3-(tetrahydro-2H-pyran-4-ylamino)phenyl]-3-hydroxycyclohex-2-en-1-one
W31
W31
表記:(1S)-1-phenylethyl (4-chloro-3-{[(4S)-4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohex-1-en-1-yl]sulfanyl}phenyl)acetate
組成式:C28 H23 Cl3 O4 S
SMILES:O=C(OC(c1ccccc1)C)Cc4cc(SC3=C(O)CC(c2c(Cl)cccc2Cl)CC3=O)c(Cl)cc4
InChi:InChI=1S/C28H23Cl3O4S/c1-16(18-6-3-2-4-7-18)35-26(34)13-17-10-11-20(29)25(12-17)36-28-23(32)14-19(15-24(28)33)27-21(30)8-5-9-22(27)31/h2-12,16,19,32H,13-15H2,1H3/t16-,19-/m0/s1
定義日:2014-08-26
最終更新日:2014-12-19
公開日:2014-12-24
識別子（ID）:(1S)-1-phenylethyl (4-chloro-3-{[(4S)-4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohex-1-en-1-yl]sulfanyl}phenyl)acetate
K9L
K9L
表記:(1S,2S)-2-(3-fluorobenzyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}cyclopropanamine
組成式:C19 H20 F N5
SMILES:Fc1cccc(c1)CC4CC4NCCc2nc(ncc2)n3ccnc3
InChi:InChI=1S/C19H20FN5/c20-16-3-1-2-14(11-16)10-15-12-18(15)22-6-4-17-5-7-23-19(24-17)25-9-8-21-13-25/h1-3,5,7-9,11,13,15,18,22H,4,6,10,12H2/t15-,18-/m0/s1
定義日:2014-10-21
最終更新日:2014-12-19
公開日:2014-12-24
識別子（ID）:(1S,2S)-2-(3-fluorobenzyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}cyclopropanamine
Y69
Y69
表記:11-[2-(2-ethoxyethoxy)ethoxy]undecanal
組成式:C17 H34 O4
SMILES:O=CCCCCCCCCCCOCCOCCOCC
InChi:InChI=1S/C17H34O4/c1-2-19-14-15-21-17-16-20-13-11-9-7-5-3-4-6-8-10-12-18/h12H,2-11,13-17H2,1H3
定義日:2014-05-06
最終更新日:2014-12-19
公開日:2014-12-24
識別子（ID）:11-[2-(2-ethoxyethoxy)ethoxy]undecanal
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
2VS
2VS
表記:(2Z,4E)-2-hydroxy-6-oxohexa-2,4-dienoic acid
組成式:C6 H6 O4
SMILES:O=C(O)C(O)=CC=CC=O
InChi:InChI=1S/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1-4,8H,(H,9,10)/b2-1+,5-3-
定義日:2014-02-26
最終更新日:2014-12-19
公開日:2014-12-24
識別子（ID）:(2Z,4E)-2-hydroxy-6-oxohexa-2,4-dienoic acid
L5Z
L5Z
表記:(1R,2R)-2-(3-fluorobenzyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}cyclopropanamine
組成式:C19 H20 F N5
SMILES:Fc1cccc(c1)CC4CC4NCCc2nc(ncc2)n3ccnc3
InChi:InChI=1S/C19H20FN5/c20-16-3-1-2-14(11-16)10-15-12-18(15)22-6-4-17-5-7-23-19(24-17)25-9-8-21-13-25/h1-3,5,7-9,11,13,15,18,22H,4,6,10,12H2/t15-,18-/m1/s1
定義日:2014-10-21
最終更新日:2014-12-19
公開日:2014-12-24
識別子（ID）:(1R,2R)-2-(3-fluorobenzyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}cyclopropanamine
1UD
1UD
表記:methyl 6-[6-amino-2-(methylamino)-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-4-yl]-5,6-dideoxy-3-O-methyl-beta-D-ribo-hexofuranoside
組成式:C18 H24 N6 O5
SMILES:O=C1NC(=Nc3c1cc2nc(nc2c3CCC4OC(OC)C(O)C4OC)NC)N
InChi:InChI=1S/C18H24N6O5/c1-20-18-21-9-6-8-11(22-17(19)24-15(8)26)7(12(9)23-18)4-5-10-14(27-2)13(25)16(28-3)29-10/h6,10,13-14,16,25H,4-5H2,1-3H3,(H2,20,21,23)(H3,19,22,24,26)/t10-,13-,14-,16-/m1/s1
定義日:2013-06-06
最終更新日:2014-12-19
公開日:2014-12-24
識別子（ID）:methyl 6-[6-amino-2-(methylamino)-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-4-yl]-5,6-dideoxy-3-O-methyl-beta-D-ribo-hexofuranoside
1VT
1VT
表記:N-benzyl-2-[(N-benzyl-beta-alanyl)amino]-4-phenylthiophene-3-carboxamide
組成式:C28 H27 N3 O2 S
SMILES:O=C(Nc2scc(c1ccccc1)c2C(=O)NCc3ccccc3)CCNCc4ccccc4
InChi:InChI=1S/C28H27N3O2S/c32-25(16-17-29-18-21-10-4-1-5-11-21)31-28-26(24(20-34-28)23-14-8-3-9-15-23)27(33)30-19-22-12-6-2-7-13-22/h1-15,20,29H,16-19H2,(H,30,33)(H,31,32)
定義日:2013-06-24
最終更新日:2014-12-19
公開日:2014-12-24
識別子（ID）:N-benzyl-2-[(N-benzyl-beta-alanyl)amino]-4-phenylthiophene-3-carboxamide
1WJ
1WJ
表記:methyl 6-[6-amino-2-(methylamino)-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-4-yl]-5,6-dideoxy-2-O-methyl-beta-D-ribo-hexofuranoside
組成式:C18 H24 N6 O5
SMILES:O=C1NC(=Nc3c1cc2nc(nc2c3CCC4OC(OC)C(OC)C4O)NC)N
InChi:InChI=1S/C18H24N6O5/c1-20-18-21-9-6-8-11(22-17(19)24-15(8)26)7(12(9)23-18)4-5-10-13(25)14(27-2)16(28-3)29-10/h6,10,13-14,16,25H,4-5H2,1-3H3,(H2,20,21,23)(H3,19,22,24,26)/t10-,13-,14-,16-/m1/s1
定義日:2013-07-10
最終更新日:2014-12-19
公開日:2014-12-24
識別子（ID）:methyl 6-[6-amino-2-(methylamino)-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-4-yl]-5,6-dideoxy-2-O-methyl-beta-D-ribo-hexofuranoside
1WK
1WK
表記:methyl 6-[6-amino-2-(methylamino)-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-4-yl]-5,6-dideoxy-beta-D-ribo-hexofuranoside
組成式:C17 H22 N6 O5
SMILES:O=C1NC(=Nc3c1cc2nc(nc2c3CCC4OC(OC)C(O)C4O)NC)N
InChi:InChI=1S/C17H22N6O5/c1-19-17-20-8-5-7-10(21-16(18)23-14(7)26)6(11(8)22-17)3-4-9-12(24)13(25)15(27-2)28-9/h5,9,12-13,15,24-25H,3-4H2,1-2H3,(H2,19,20,22)(H3,18,21,23,26)/t9-,12-,13-,15-/m1/s1
定義日:2013-07-10
最終更新日:2014-12-19
公開日:2014-12-24
識別子（ID）:methyl 6-[6-amino-2-(methylamino)-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-4-yl]-5,6-dideoxy-beta-D-ribo-hexofuranoside
3LN
3LN
表記:(4S)-2'-(2,2-dimethylpropoxy)-7'-(pyrimidin-5-yl)spiro[1,3-oxazole-4,9'-xanthen]-2-amine
組成式:C24 H24 N4 O3
SMILES:O4c2ccc(c1cncnc1)cc2C3(N=C(OC3)N)c5c4ccc(OCC(C)(C)C)c5
InChi:InChI=1S/C24H24N4O3/c1-23(2,3)12-29-17-5-7-21-19(9-17)24(13-30-22(25)28-24)18-8-15(4-6-20(18)31-21)16-10-26-14-27-11-16/h4-11,14H,12-13H2,1-3H3,(H2,25,28)/t24-/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'-(2,2-dimethylpropoxy)-7'-(pyrimidin-5-yl)spiro[1,3-oxazole-4,9'-xanthen]-2-amine
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

223532

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