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IB3
IB3
表記:[(1S)-4-[hydroxy(methyl)amino]-1-(4-methylphenyl)-4-oxobutyl]phosphonic acid
組成式:C12 H18 N O5 P
SMILES:O=P(O)(O)C(c1ccc(cc1)C)CCC(=O)N(O)C
InChi:InChI=1S/C12H18NO5P/c1-9-3-5-10(6-4-9)11(19(16,17)18)7-8-12(14)13(2)15/h3-6,11,15H,7-8H2,1-2H3,(H2,16,17,18)/t11-/m0/s1
定義日:2012-10-04
最終更新日:2014-11-21
公開日:2014-11-26
識別子（ID）:[(1S)-4-[hydroxy(methyl)amino]-1-(4-methylphenyl)-4-oxobutyl]phosphonic acid
Y39
Y39
表記:(1S,2S)-2-nonylcyclopropanecarboxylic acid
組成式:C13 H24 O2
SMILES:O=C(O)C1CC1CCCCCCCCC
InChi:InChI=1S/C13H24O2/c1-2-3-4-5-6-7-8-9-11-10-12(11)13(14)15/h11-12H,2-10H2,1H3,(H,14,15)/t11-,12-/m0/s1
定義日:2014-05-02
最終更新日:2014-11-14
公開日:2014-11-19
識別子（ID）:(1S,2S)-2-nonylcyclopropanecarboxylic 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
JJA
JJA
表記:N-(phenylsulfonyl)-4-propoxy-3-({[4-(pyrimidin-2-yl)benzoyl]amino}methyl)benzamide
組成式:C28 H26 N4 O5 S
SMILES:O=S(=O)(c1ccccc1)NC(=O)c2cc(c(OCCC)cc2)CNC(=O)c4ccc(c3ncccn3)cc4
InChi:InChI=1S/C28H26N4O5S/c1-2-17-37-25-14-13-22(28(34)32-38(35,36)24-7-4-3-5-8-24)18-23(25)19-31-27(33)21-11-9-20(10-12-21)26-29-15-6-16-30-26/h3-16,18H,2,17,19H2,1H3,(H,31,33)(H,32,34)
定義日:2013-11-20
最終更新日:2014-11-14
公開日:2014-11-19
識別子（ID）:N-(phenylsulfonyl)-4-propoxy-3-({[4-(pyrimidin-2-yl)benzoyl]amino}methyl)benzamide
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
2W7
2W7
表記:N-{2-oxo-2-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylamino]ethyl}-2-sulfanylbenzamide
組成式:C19 H24 N2 O2 S
SMILES:O=C(c1ccccc1S)NCC(=O)NC24CC3CC(CC(C2)C3)C4
InChi:InChI=1S/C19H24N2O2S/c22-17(11-20-18(23)15-3-1-2-4-16(15)24)21-19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14,24H,5-11H2,(H,20,23)(H,21,22)/t12-,13+,14-,19-
定義日:2014-03-06
最終更新日:2014-11-14
公開日:2014-11-19
識別子（ID）:N-{2-oxo-2-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylamino]ethyl}-2-sulfanylbenzamide
66T
66T
表記:N-{3-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-5-yl}-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide
組成式:C26 H33 N5 O3
SMILES:O=C(c2ccc(N1CC(NC(C)C1)C)cc2)Nc3cc(nn3)CCc4cc(OC)cc(OC)c4
InChi:InChI=1S/C26H33N5O3/c1-17-15-31(16-18(2)27-17)22-9-6-20(7-10-22)26(32)28-25-13-21(29-30-25)8-5-19-11-23(33-3)14-24(12-19)34-4/h6-7,9-14,17-18,27H,5,8,15-16H2,1-4H3,(H2,28,29,30,32)/t17-,18+
定義日:2014-09-11
最終更新日:2014-11-14
公開日:2014-11-19
識別子（ID）:N-{3-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-5-yl}-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide
6FC
6FC
表記:2'-trifluoromethylthio-2'-deoxycytidine
組成式:C10 H15 F3 N3 O7 P S
SMILES:FC(F)(F)SC2C(O)C(OC2N1C(=O)N=C(N)C=C1)COP(O)(O)O
InChi:InChI=1S/C10H15F3N3O7PS/c11-10(12,13)25-7-6(17)4(3-22-24(19,20)21)23-8(7)16-2-1-5(14)15-9(16)18/h1-2,4,6-8,17,19-21,24H,3H2,(H2,14,15,18)/t4-,6-,7-,8-/m1/s1
定義日:2013-11-20
最終更新日:2014-11-14
公開日:2014-11-19
識別子（ID）:2'-thio-2'-S-(trifluoromethyl)-5'-O-(trihydroxy-lambda~5~-phosphanyl)cytidine
6FU
6FU
表記:2'-trifluoromethylthio-2'-deoxyuridine
組成式:C10 H14 F3 N2 O8 P S
SMILES:FC(F)(F)SC2C(O)C(OC2N1C(=O)NC(=O)C=C1)COP(O)(O)O
InChi:InChI=1S/C10H14F3N2O8PS/c11-10(12,13)25-7-6(17)4(3-22-24(19,20)21)23-8(7)15-2-1-5(16)14-9(15)18/h1-2,4,6-8,17,19-21,24H,3H2,(H,14,16,18)/t4-,6-,7-,8-/m1/s1
定義日:2013-11-20
最終更新日:2014-11-14
公開日:2014-11-19
識別子（ID）:2'-thio-2'-S-(trifluoromethyl)-5'-O-(trihydroxy-lambda~5~-phosphanyl)uridine
3HS
3HS
表記:5-[4-({[4-(5-carboxyfuran-2-yl)-2-chlorobenzoyl]amino}methyl)phenyl]-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid
組成式:C29 H18 Cl3 N3 O6
SMILES:O=C(O)c2nn(c1ccc(Cl)c(Cl)c1)c(c2)c3ccc(cc3)CNC(=O)c4ccc(cc4Cl)c5oc(C(=O)O)cc5
InChi:InChI=1S/C29H18Cl3N3O6/c30-20-8-6-18(12-22(20)32)35-24(13-23(34-35)28(37)38)16-3-1-15(2-4-16)14-33-27(36)19-7-5-17(11-21(19)31)25-9-10-26(41-25)29(39)40/h1-13H,14H2,(H,33,36)(H,37,38)(H,39,40)
定義日:2014-08-20
最終更新日:2014-11-14
公開日:2014-11-19
識別子（ID）:5-[4-({[4-(5-carboxyfuran-2-yl)-2-chlorobenzoyl]amino}methyl)phenyl]-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid
3HV
3HV
表記:5-(4-{[6-(5-carboxyfuran-2-yl)-1-thioxo-3,4-dihydroisoquinolin-2(1H)-yl]methyl}phenyl)-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid
組成式:C31 H21 Cl2 N3 O5 S
SMILES:O=C(O)c2nn(c1ccc(Cl)c(Cl)c1)c(c2)c3ccc(cc3)CN5C(=S)c4ccc(cc4CC5)c6oc(C(=O)O)cc6
InChi:InChI=1S/C31H21Cl2N3O5S/c32-23-8-6-21(14-24(23)33)36-26(15-25(34-36)30(37)38)18-3-1-17(2-4-18)16-35-12-11-19-13-20(5-7-22(19)29(35)42)27-9-10-28(41-27)31(39)40/h1-10,13-15H,11-12,16H2,(H,37,38)(H,39,40)
定義日:2014-08-20
最終更新日:2014-11-14
公開日:2014-11-19
識別子（ID）:5-(4-{[6-(5-carboxyfuran-2-yl)-1-thioxo-3,4-dihydroisoquinolin-2(1H)-yl]methyl}phenyl)-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid
3HW
3HW
表記:5-(4-{[4-(5-carboxyfuran-2-yl)benzyl]carbamothioyl}phenyl)-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid
組成式:C29 H19 Cl2 N3 O5 S
SMILES:O=C(O)c2nn(c1ccc(Cl)c(Cl)c1)c(c2)c3ccc(cc3)C(=S)NCc4ccc(cc4)c5oc(C(=O)O)cc5
InChi:InChI=1S/C29H19Cl2N3O5S/c30-21-10-9-20(13-22(21)31)34-24(14-23(33-34)28(35)36)17-5-7-19(8-6-17)27(40)32-15-16-1-3-18(4-2-16)25-11-12-26(39-25)29(37)38/h1-14H,15H2,(H,32,40)(H,35,36)(H,37,38)
定義日:2014-08-20
最終更新日:2014-11-14
公開日:2014-11-19
識別子（ID）:5-(4-{[4-(5-carboxyfuran-2-yl)benzyl]carbamothioyl}phenyl)-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid
3HZ
3HZ
表記:5-[4-({acetyl[4-(5-carboxyfuran-2-yl)benzyl]amino}methyl)phenyl]-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid
組成式:C31 H23 Cl2 N3 O6
SMILES:O=C(O)c2nn(c1ccc(Cl)c(Cl)c1)c(c2)c3ccc(cc3)CN(C(=O)C)Cc4ccc(cc4)c5oc(C(=O)O)cc5
InChi:InChI=1S/C31H23Cl2N3O6/c1-18(37)35(17-20-4-8-22(9-5-20)28-12-13-29(42-28)31(40)41)16-19-2-6-21(7-3-19)27-15-26(30(38)39)34-36(27)23-10-11-24(32)25(33)14-23/h2-15H,16-17H2,1H3,(H,38,39)(H,40,41)
定義日:2014-08-20
最終更新日:2014-11-14
公開日:2014-11-19
識別子（ID）:5-[4-({acetyl[4-(5-carboxyfuran-2-yl)benzyl]amino}methyl)phenyl]-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid
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
3J0
3J0
表記:5-{4-[({[4-(5-carboxyfuran-2-yl)phenyl]carbonothioyl}amino)methyl]phenyl}-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid
組成式:C29 H19 Cl2 N3 O5 S
SMILES:O=C(O)c2nn(c1ccc(Cl)c(Cl)c1)c(c2)c3ccc(cc3)CNC(=S)c4ccc(cc4)c5oc(C(=O)O)cc5
InChi:InChI=1S/C29H19Cl2N3O5S/c30-21-10-9-20(13-22(21)31)34-24(14-23(33-34)28(35)36)17-3-1-16(2-4-17)15-32-27(40)19-7-5-18(6-8-19)25-11-12-26(39-25)29(37)38/h1-14H,15H2,(H,32,40)(H,35,36)(H,37,38)
定義日:2014-08-20
最終更新日:2014-11-14
公開日:2014-11-19
識別子（ID）:5-{4-[({[4-(5-carboxyfuran-2-yl)phenyl]carbonothioyl}amino)methyl]phenyl}-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid
3K9
3K9
表記:1-[2-fluoro-4-(1H-pyrazol-1-yl)phenyl]-5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one
組成式:C23 H17 F N6 O2
SMILES:Fc2cc(n1nccc1)ccc2N5N=C(c4ccnn4c3ccccc3)C(=O)C(OC)=C5
InChi:InChI=1S/C23H17FN6O2/c1-32-21-15-29(19-9-8-17(14-18(19)24)28-13-5-11-25-28)27-22(23(21)31)20-10-12-26-30(20)16-6-3-2-4-7-16/h2-15H,1H3
定義日:2014-09-03
最終更新日:2014-11-14
公開日:2014-11-19
識別子（ID）:1-[2-fluoro-4-(1H-pyrazol-1-yl)phenyl]-5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one
3KB
3KB
表記:5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4(1H)-one
組成式:C21 H15 F3 N4 O2
SMILES:FC(F)(F)c1cc(ccc1)N4N=C(c3ccnn3c2ccccc2)C(=O)C(OC)=C4
InChi:InChI=1S/C21H15F3N4O2/c1-30-18-13-27(16-9-5-6-14(12-16)21(22,23)24)26-19(20(18)29)17-10-11-25-28(17)15-7-3-2-4-8-15/h2-13H,1H3
定義日:2014-09-03
最終更新日:2014-11-14
公開日:2014-11-19
識別子（ID）:5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4(1H)-one
3KG
3KG
表記:3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4(1H)-one
組成式:C20 H13 F3 N4 O
SMILES:FC(F)(F)c1cc(ccc1)N4N=C(c3ccnn3c2ccccc2)C(=O)C=C4
InChi:InChI=1S/C20H13F3N4O/c21-20(22,23)14-5-4-8-16(13-14)26-12-10-18(28)19(25-26)17-9-11-24-27(17)15-6-2-1-3-7-15/h1-13H
定義日:2014-09-03
最終更新日:2014-11-14
公開日:2014-11-19
識別子（ID）:3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4(1H)-one
3M6
3M6
表記:(2S)-2-[(2S,3R)-10-{[(4-fluorophenyl)sulfonyl]amino}-3-methyl-2-[(methyl{[4-(trifluoromethyl)phenyl]carbamoyl}amino)methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl]propanoic acid
組成式:C30 H30 F4 N4 O7 S
SMILES:FC(F)(F)c1ccc(cc1)NC(=O)N(C)CC4Oc3c(NS(=O)(=O)c2ccc(F)cc2)cccc3C(=O)N(CC4C)C(C(=O)O)C
InChi:InChI=1S/C30H30F4N4O7S/c1-17-15-38(18(2)28(40)41)27(39)23-5-4-6-24(36-46(43,44)22-13-9-20(31)10-14-22)26(23)45-25(17)16-37(3)29(42)35-21-11-7-19(8-12-21)30(32,33)34/h4-14,17-18,25,36H,15-16H2,1-3H3,(H,35,42)(H,40,41)/t17-,18+,25-/m1/s1
定義日:2014-09-19
最終更新日:2014-11-14
公開日:2014-11-19
識別子（ID）:(2S)-2-[(2S,3R)-10-{[(4-fluorophenyl)sulfonyl]amino}-3-methyl-2-[(methyl{[4-(trifluoromethyl)phenyl]carbamoyl}amino)methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl]propanoic acid
3S0
3S0
表記:(2R,5S)-5-[(carbamoyloxy)methyl]-2-[(R)-carboxy{[(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetyl]amino}methyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
組成式:C16 H18 N4 O9 S
SMILES:O=C(O)C(NC(=O)C(=NOC)/c1occc1)C2N=C(C(=O)O)C(COC(=O)N)CS2
InChi:InChI=1S/C16H18N4O9S/c1-27-20-10(8-3-2-4-28-8)12(21)18-11(15(24)25)13-19-9(14(22)23)7(6-30-13)5-29-16(17)26/h2-4,7,11,13H,5-6H2,1H3,(H2,17,26)(H,18,21)(H,22,23)(H,24,25)/b20-10-/t7-,11-,13+/m0/s1
定義日:2014-10-15
最終更新日:2014-11-14
公開日:2014-11-19
識別子（ID）:(2R,5S)-5-[(carbamoyloxy)methyl]-2-[(R)-carboxy{[(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetyl]amino}methyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
3S3
3S3
表記:(1R)-2-({(R)-carboxy[(2R,5S)-4-carboxy-5-methyl-5,6-dihydro-2H-1,3-thiazin-2-yl]methyl}amino)-2-oxo-1-phenylethanaminium
組成式:C16 H20 N3 O5 S
SMILES:O=C(O)C(NC(=O)C(c1ccccc1)[NH3+])C2N=C(C(=O)O)C(C)CS2
InChi:InChI=1S/C16H19N3O5S/c1-8-7-25-14(19-11(8)15(21)22)12(16(23)24)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,8,10,12,14H,7,17H2,1H3,(H,18,20)(H,21,22)(H,23,24)/p+1/t8-,10-,12+,14-/m1/s1
定義日:2014-10-15
最終更新日:2014-11-14
公開日:2014-11-19
識別子（ID）:(1R)-2-({(R)-carboxy[(2R,5S)-4-carboxy-5-methyl-5,6-dihydro-2H-1,3-thiazin-2-yl]methyl}amino)-2-oxo-1-phenylethanaminium
3SY
3SY
表記:2,2-bis(hydroxymethyl)propane-1,3-diol
組成式:C5 H12 O4
SMILES:OCC(CO)(CO)CO
InChi:InChI=1S/C5H12O4/c6-1-5(2-7,3-8)4-9/h6-9H,1-4H2
定義日:2014-10-22
最終更新日:2014-11-14
公開日:2014-11-19
識別子（ID）:2,2-bis(hydroxymethyl)propane-1,3-diol
3C1
3C1
表記:4-ethyl-3,4-dihydro-2H-pyrido[4,3-e][1,2,4]thiadiazine 1,1-dioxide
組成式:C8 H11 N3 O2 S
SMILES:O=S2(=O)c1cnccc1N(CN2)CC
InChi:InChI=1S/C8H11N3O2S/c1-2-11-6-10-14(12,13)8-5-9-4-3-7(8)11/h3-5,10H,2,6H2,1H3
定義日:2014-07-25
最終更新日:2014-11-14
公開日:2014-11-19
識別子（ID）:4-ethyl-3,4-dihydro-2H-pyrido[4,3-e][1,2,4]thiadiazine 1,1-dioxide
3C2
3C2
表記:4-ethyl-3,4-dihydro-2H-pyrido[3,2-e][1,2,4]thiadiazine 1,1-dioxide
組成式:C8 H11 N3 O2 S
SMILES:O=S2(=O)c1ncccc1N(CN2)CC
InChi:InChI=1S/C8H11N3O2S/c1-2-11-6-10-14(12,13)8-7(11)4-3-5-9-8/h3-5,10H,2,6H2,1H3
定義日:2014-07-25
最終更新日:2014-11-14
公開日:2014-11-19
識別子（ID）:4-ethyl-3,4-dihydro-2H-pyrido[3,2-e][1,2,4]thiadiazine 1,1-dioxide
S3C
S3C
表記:(2Z)-2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoic acid
組成式:C9 H5 Cl3 O2 S
SMILES:Clc1c(C=C(/S)C(=O)O)c(Cl)ccc1Cl
InChi:InChI=1S/C9H5Cl3O2S/c10-5-1-2-6(11)8(12)4(5)3-7(15)9(13)14/h1-3,15H,(H,13,14)/b7-3-
定義日:2014-04-08
最終更新日:2014-11-14
公開日:2014-11-19
識別子（ID）:(2Z)-2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoic acid

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件を2024-09-11に公開中

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