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JT7
JT7
表記:N-[(1R)-1-borono-3-methylbutyl]-N~2~-(2-chloro-4-methoxybenzene-1-carbonyl)-L-leucinamide
組成式:C19 H30 B Cl N2 O5
SMILES:Clc1c(C(NC(C(NC(CC(C)C)B(O)O)=O)CC(C)C)=O)ccc(OC)c1
InChi:InChI=1S/C19H30BClN2O5/c1-11(2)8-16(19(25)23-17(20(26)27)9-12(3)4)22-18(24)14-7-6-13(28-5)10-15(14)21/h6-7,10-12,16-17,26-27H,8-9H2,1-5H3,(H,22,24)(H,23,25)/t16-,17-/m0/s1
定義日:2017-11-01
最終更新日:2019-06-21
公開日:2019-06-26
識別子（ID）:N-[(1R)-1-borono-3-methylbutyl]-N~2~-(2-chloro-4-methoxybenzene-1-carbonyl)-L-leucinamide
LJP
LJP
表記:N-(3-carbamoyl-5,5,7,7-tetramethyl-4,7-dihydro-5H-thieno[2,3-c]pyran-2-yl)-1H-pyrazole-3-carboxamide
組成式:C16 H20 N4 O3 S
SMILES:CC1(OC(c3c(C1)c(c(NC(=O)c2ccnn2)s3)C(=O)N)(C)C)C
InChi:InChI=1S/C16H20N4O3S/c1-15(2)7-8-10(12(17)21)14(24-11(8)16(3,4)23-15)19-13(22)9-5-6-18-20-9/h5-6H,7H2,1-4H3,(H2,17,21)(H,18,20)(H,19,22)
定義日:2019-02-22
最終更新日:2019-06-21
公開日:2019-06-26
識別子（ID）:N-(3-carbamoyl-5,5,7,7-tetramethyl-4,7-dihydro-5H-thieno[2,3-c]pyran-2-yl)-1H-pyrazole-3-carboxamide
LJV
LJV
表記:6-{[(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]amino}-2-methylpyridine-3-carbonitrile
組成式:C17 H13 Cl N4 O
SMILES:Clc2ccc1NC(=O)C(=Cc1c2)CNc3nc(C)c(cc3)C#N
InChi:InChI=1S/C17H13ClN4O/c1-10-11(8-19)2-5-16(21-10)20-9-13-6-12-7-14(18)3-4-15(12)22-17(13)23/h2-7H,9H2,1H3,(H,20,21)(H,22,23)
定義日:2019-02-27
最終更新日:2019-06-21
公開日:2019-06-26
識別子（ID）:6-{[(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]amino}-2-methylpyridine-3-carbonitrile
LJY
LJY
表記:4-{[(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]amino}-2-methoxybenzonitrile
組成式:C18 H14 Cl N3 O2
SMILES:COc3c(ccc(NCC=2C(Nc1ccc(Cl)cc1C=2)=O)c3)C#N
InChi:InChI=1S/C18H14ClN3O2/c1-24-17-8-15(4-2-11(17)9-20)21-10-13-6-12-7-14(19)3-5-16(12)22-18(13)23/h2-8,21H,10H2,1H3,(H,22,23)
定義日:2019-02-27
最終更新日:2019-06-21
公開日:2019-06-26
識別子（ID）:4-{[(6-chloro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]amino}-2-methoxybenzonitrile
LM7
LM7
表記:1-(4-hydroxy-3-nitrophenyl)quinazoline-2,4(1H,3H)-dione
組成式:C14 H9 N3 O5
SMILES:O=[N+]([O-])c1cc(ccc1O)N3c2ccccc2C(NC3=O)=O
InChi:InChI=1S/C14H9N3O5/c18-12-6-5-8(7-11(12)17(21)22)16-10-4-2-1-3-9(10)13(19)15-14(16)20/h1-7,18H,(H,15,19,20)
定義日:2019-03-04
最終更新日:2019-06-21
公開日:2019-06-26
識別子（ID）:1-(4-hydroxy-3-nitrophenyl)quinazoline-2,4(1H,3H)-dione
KBS
KBS
表記:2-[(4-methoxyphenyl)sulfanyl]-5-[methyl(propan-2-yl)sulfamoyl]benzoic acid
組成式:C18 H21 N O5 S2
SMILES:c1c(ccc(c1C(=O)O)Sc2ccc(OC)cc2)S(N(C)C(C)C)(=O)=O
InChi:InChI=1S/C18H21NO5S2/c1-12(2)19(3)26(22,23)15-9-10-17(16(11-15)18(20)21)25-14-7-5-13(24-4)6-8-14/h5-12H,1-4H3,(H,20,21)
定義日:2018-11-19
最終更新日:2019-06-21
公開日:2019-06-26
識別子（ID）:2-[(4-methoxyphenyl)sulfanyl]-5-[methyl(propan-2-yl)sulfamoyl]benzoic acid
KBY
KBY
表記:N-[(3R)-4-(4-tert-butylphenyl)-3-({2-[(4-methoxyphenyl)sulfanyl]-5-[methyl(propan-2-yl)sulfamoyl]benzene-1-carbonyl}amino)butanoyl]glycine
組成式:C34 H43 N3 O7 S2
SMILES:c1c(ccc(c1C(=O)NC(Cc2ccc(C(C)(C)C)cc2)CC(=O)NCC(=O)O)Sc3ccc(OC)cc3)S(N(C)C(C)C)(=O)=O
InChi:InChI=1S/C34H43N3O7S2/c1-22(2)37(6)46(42,43)28-16-17-30(45-27-14-12-26(44-7)13-15-27)29(20-28)33(41)36-25(19-31(38)35-21-32(39)40)18-23-8-10-24(11-9-23)34(3,4)5/h8-17,20,22,25H,18-19,21H2,1-7H3,(H,35,38)(H,36,41)(H,39,40)/t25-/m1/s1
定義日:2018-11-19
最終更新日:2019-06-21
公開日:2019-06-26
識別子（ID）:N-[(3R)-4-(4-tert-butylphenyl)-3-({2-[(4-methoxyphenyl)sulfanyl]-5-[methyl(propan-2-yl)sulfamoyl]benzene-1-carbonyl}amino)butanoyl]glycine
HAY
HAY
表記:(2R)-4-{4-[4-(benzyloxy)phenyl]-2-oxopyridin-1(2H)-yl}-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide
組成式:C24 H26 N2 O6 S
SMILES:c1(ccc(cc1)OCc2ccccc2)C=3C=CN(CCC(C(=O)NO)(C)S(C)(=O)=O)C(C=3)=O
InChi:InChI=1S/C24H26N2O6S/c1-24(23(28)25-29,33(2,30)31)13-15-26-14-12-20(16-22(26)27)19-8-10-21(11-9-19)32-17-18-6-4-3-5-7-18/h3-12,14,16,29H,13,15,17H2,1-2H3,(H,25,28)/t24-/m1/s1
定義日:2018-06-21
最終更新日:2019-06-21
公開日:2019-06-26
識別子（ID）:(2R)-4-{4-[4-(benzyloxy)phenyl]-2-oxopyridin-1(2H)-yl}-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide
C06
C06
表記:[[(2S,3R,4S,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2S,3S,4S,5R,6R)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl] hydrogen phosphate
組成式:C16 H25 N5 O15 P2
SMILES:C[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4C(=O)NC(=Nc34)N)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5+,7+,8+,9+,10+,11+,14-,15+/m1/s1
定義日:2019-04-02
最終更新日:2019-06-21
公開日:2019-06-26
識別子（ID）:[[(2~{S},3~{R},4~{S},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{S},3~{S},4~{S},5~{R},6~{R})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl] hydrogen phosphate
JCG
JCG
表記:(2R)-4-{4-[4-(benzyloxy)-2-fluorophenyl]-2-oxopyridin-1(2H)-yl}-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide
組成式:C24 H25 F N2 O6 S
SMILES:C3(C=C(c2c(F)cc(OCc1ccccc1)cc2)C=CN3CCC(C)(S(C)(=O)=O)C(=O)NO)=O
InChi:InChI=1S/C24H25FN2O6S/c1-24(23(29)26-30,34(2,31)32)11-13-27-12-10-18(14-22(27)28)20-9-8-19(15-21(20)25)33-16-17-6-4-3-5-7-17/h3-10,12,14-15,30H,11,13,16H2,1-2H3,(H,26,29)/t24-/m1/s1
定義日:2018-08-29
最終更新日:2019-06-21
公開日:2019-06-26
識別子（ID）:(2R)-4-{4-[4-(benzyloxy)-2-fluorophenyl]-2-oxopyridin-1(2H)-yl}-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide
CV2
CV2
表記:(S)-(1-amino-2phenylallyl)phosphonic acid
組成式:C9 H12 N O3 P
SMILES:N[CH](C(=C)c1ccccc1)[P](O)(O)=O
InChi:InChI=1S/C9H12NO3P/c1-7(9(10)14(11,12)13)8-5-3-2-4-6-8/h2-6,9H,1,10H2,(H2,11,12,13)/t9-/m0/s1
定義日:2017-12-06
最終更新日:2019-06-21
公開日:2019-06-26
識別子（ID）:[(1~{S})-1-azanyl-2-phenyl-prop-2-enyl]phosphonic acid
CWW
CWW
表記:4-(4-bromanylpyrazol-1-yl)-6-(ethylcarbamoylamino)-~{N}-pyridin-3-yl-pyridine-3-carboxamide
組成式:C17 H16 Br N7 O2
SMILES:CCNC(=O)Nc1cc(n2cc(Br)cn2)c(cn1)C(=O)Nc3cccnc3
InChi:InChI=1S/C17H16BrN7O2/c1-2-20-17(27)24-15-6-14(25-10-11(18)7-22-25)13(9-21-15)16(26)23-12-4-3-5-19-8-12/h3-10H,2H2,1H3,(H,23,26)(H2,20,21,24,27)
定義日:2017-12-12
最終更新日:2019-06-21
公開日:2019-06-26
識別子（ID）:4-(4-bromanylpyrazol-1-yl)-6-(ethylcarbamoylamino)-~{N}-pyridin-3-yl-pyridine-3-carboxamide
CZ5
CZ5
表記:6-(ethylcarbamoylamino)-4-pyrazol-1-yl-~{N}-pyridin-3-yl-pyridine-3-carboxamide
組成式:C17 H17 N7 O2
SMILES:CCNC(=O)Nc1cc(n2cccn2)c(cn1)C(=O)Nc3cccnc3
InChi:InChI=1S/C17H17N7O2/c1-2-19-17(26)23-15-9-14(24-8-4-7-21-24)13(11-20-15)16(25)22-12-5-3-6-18-10-12/h3-11H,2H2,1H3,(H,22,25)(H2,19,20,23,26)
定義日:2017-12-13
最終更新日:2019-06-21
公開日:2019-06-26
識別子（ID）:6-(ethylcarbamoylamino)-4-pyrazol-1-yl-~{N}-pyridin-3-yl-pyridine-3-carboxamide
D0H
D0H
表記:6-(ethylcarbamoylamino)-~{N}-(3-methylphenyl)-4-[(3-methylphenyl)amino]pyridine-3-carboxamide
組成式:C23 H25 N5 O2
SMILES:CCNC(=O)Nc1cc(Nc2cccc(C)c2)c(cn1)C(=O)Nc3cccc(C)c3
InChi:InChI=1S/C23H25N5O2/c1-4-24-23(30)28-21-13-20(26-17-9-5-7-15(2)11-17)19(14-25-21)22(29)27-18-10-6-8-16(3)12-18/h5-14H,4H2,1-3H3,(H,27,29)(H3,24,25,26,28,30)
定義日:2017-12-14
最終更新日:2019-06-21
公開日:2019-06-26
識別子（ID）:6-(ethylcarbamoylamino)-~{N}-(3-methylphenyl)-4-[(3-methylphenyl)amino]pyridine-3-carboxamide
VX7
VX7
表記:N-(2,4-di-tert-butyl-5-hydroxyphenyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide
組成式:C24 H28 N2 O3
SMILES:O=C2c1ccccc1NC=C2C(Nc3c(cc(c(c3)O)C(C)(C)C)C(C)(C)C)=O
InChi:InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)
定義日:2019-02-25
最終更新日:2019-06-21
公開日:2019-06-26
識別子（ID）:N-(2,4-di-tert-butyl-5-hydroxyphenyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide
AFU
AFU
表記:2-amino-5-[3-(piperazin-1-yl)phenyl]-N-(pyridin-4-yl)pyridine-3-carboxamide
組成式:C21 H22 N6 O
SMILES:c1cc(ccn1)NC(=O)c2c(N)ncc(c2)c3cccc(c3)N4CCNCC4
InChi:InChI=1S/C21H22N6O/c22-20-19(21(28)26-17-4-6-23-7-5-17)13-16(14-25-20)15-2-1-3-18(12-15)27-10-8-24-9-11-27/h1-7,12-14,24H,8-11H2,(H2,22,25)(H,23,26,28)
定義日:2018-11-01
最終更新日:2019-06-21
公開日:2019-06-26
識別子（ID）:2-amino-5-[3-(piperazin-1-yl)phenyl]-N-(pyridin-4-yl)pyridine-3-carboxamide
O3P
O3P
表記:N-[3-(4-{[(2-aminoethyl)(methyl)amino]methyl}-1H-pyrrol-3-yl)phenyl]prop-2-enamide
組成式:C17 H22 N4 O
SMILES:C(N)CN(C)Cc2cncc2c1cccc(c1)NC([C@H]=C)=O
InChi:InChI=1S/C17H22N4O/c1-3-17(22)20-15-6-4-5-13(9-15)16-11-19-10-14(16)12-21(2)8-7-18/h3-6,9-11,19H,1,7-8,12,18H2,2H3,(H,20,22)
定義日:2019-06-06
最終更新日:2019-06-21
公開日:2019-06-26
識別子（ID）:N-[3-(4-{[(2-aminoethyl)(methyl)amino]methyl}-1H-pyrrol-3-yl)phenyl]prop-2-enamide
O3S
O3S
表記:N-[3-(4-{[(2-aminoethyl)(methyl)amino]methyl}-1H-pyrrol-3-yl)phenyl]propanamide
組成式:C17 H24 N4 O
SMILES:CCC(=O)Nc1cc(ccc1)c2c(cnc2)CN(C)CCN
InChi:InChI=1S/C17H24N4O/c1-3-17(22)20-15-6-4-5-13(9-15)16-11-19-10-14(16)12-21(2)8-7-18/h4-6,9-11,19H,3,7-8,12,18H2,1-2H3,(H,20,22)
定義日:2019-06-06
最終更新日:2019-06-21
公開日:2019-06-26
識別子（ID）:N-[3-(4-{[(2-aminoethyl)(methyl)amino]methyl}-1H-pyrrol-3-yl)phenyl]propanamide
O6D
O6D
表記:(2S)-2-{[4-(3-amino-4-methylphenyl)-6-methylpyrimidin-2-yl]oxy}-3-methoxy-3,3-diphenylpropanoic acid
組成式:C28 H27 N3 O4
SMILES:c1(N)c(ccc(c1)c2cc(C)nc(n2)OC(C(O)=O)C(OC)(c3ccccc3)c4ccccc4)C
InChi:InChI=1S/C28H27N3O4/c1-18-14-15-20(17-23(18)29)24-16-19(2)30-27(31-24)35-25(26(32)33)28(34-3,21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-17,25H,29H2,1-3H3,(H,32,33)/t25-/m1/s1
定義日:2019-06-12
最終更新日:2019-06-21
公開日:2019-06-26
識別子（ID）:(2S)-2-{[4-(3-amino-4-methylphenyl)-6-methylpyrimidin-2-yl]oxy}-3-methoxy-3,3-diphenylpropanoic acid
EH2
EH2
表記:2-[(~{E})-2-thiophen-2-ylethenyl]benzoic acid
組成式:C13 H10 O2 S
SMILES:OC(=O)c1ccccc1C=Cc2sccc2
InChi:InChI=1S/C13H10O2S/c14-13(15)12-6-2-1-4-10(12)7-8-11-5-3-9-16-11/h1-9H,(H,14,15)/b8-7+
定義日:2018-03-22
最終更新日:2019-06-21
公開日:2019-06-26
識別子（ID）:2-[(~{E})-2-thiophen-2-ylethenyl]benzoic acid
EH8
EH8
表記:4-(3-methyl-5-phenyl-imidazol-4-yl)pyridine
組成式:C15 H13 N3
SMILES:Cn1cnc(c2ccccc2)c1c3ccncc3
InChi:InChI=1S/C15H13N3/c1-18-11-17-14(12-5-3-2-4-6-12)15(18)13-7-9-16-10-8-13/h2-11H,1H3
定義日:2018-03-23
最終更新日:2019-06-21
公開日:2019-06-26
識別子（ID）:4-(3-methyl-5-phenyl-imidazol-4-yl)pyridine
EHE
EHE
表記:5-methyl-6-phenyl-2-piperidin-4-yl-pyridazin-3-one
組成式:C16 H19 N3 O
SMILES:CC1=CC(=O)N(N=C1c2ccccc2)C3CCNCC3
InChi:InChI=1S/C16H19N3O/c1-12-11-15(20)19(14-7-9-17-10-8-14)18-16(12)13-5-3-2-4-6-13/h2-6,11,14,17H,7-10H2,1H3
定義日:2018-03-23
最終更新日:2019-06-21
公開日:2019-06-26
識別子（ID）:5-methyl-6-phenyl-2-piperidin-4-yl-pyridazin-3-one
EHH
EHH
表記:[3,5-dimethyl-4-(1-methyl-5-pyridin-4-yl-imidazol-4-yl)phenyl]methanamine
組成式:C18 H20 N4
SMILES:Cn1cnc(c1c2ccncc2)c3c(C)cc(CN)cc3C
InChi:InChI=1S/C18H20N4/c1-12-8-14(10-19)9-13(2)16(12)17-18(22(3)11-21-17)15-4-6-20-7-5-15/h4-9,11H,10,19H2,1-3H3
定義日:2018-03-23
最終更新日:2019-06-21
公開日:2019-06-26
識別子（ID）:[3,5-dimethyl-4-(1-methyl-5-pyridin-4-yl-imidazol-4-yl)phenyl]methanamine
EHK
EHK
表記:5-methyl-2-piperidin-4-yl-6-pyridin-4-yl-pyridazin-3-one
組成式:C15 H18 N4 O
SMILES:CC1=CC(=O)N(N=C1c2ccncc2)C3CCNCC3
InChi:InChI=1S/C15H18N4O/c1-11-10-14(20)19(13-4-8-17-9-5-13)18-15(11)12-2-6-16-7-3-12/h2-3,6-7,10,13,17H,4-5,8-9H2,1H3
定義日:2018-03-23
最終更新日:2019-06-21
公開日:2019-06-26
識別子（ID）:5-methyl-2-piperidin-4-yl-6-pyridin-4-yl-pyridazin-3-one
EHQ
EHQ
表記:3,5-dimethyl-4-(4-pyridin-4-yl-1~{H}-pyrazol-3-yl)-1,2-oxazole
組成式:C13 H12 N4 O
SMILES:Cc1onc(C)c1c2n[nH]cc2c3ccncc3
InChi:InChI=1S/C13H12N4O/c1-8-12(9(2)18-17-8)13-11(7-15-16-13)10-3-5-14-6-4-10/h3-7H,1-2H3,(H,15,16)
定義日:2018-03-23
最終更新日:2019-06-21
公開日:2019-06-26
識別子（ID）:3,5-dimethyl-4-(4-pyridin-4-yl-1~{H}-pyrazol-3-yl)-1,2-oxazole

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