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EH1
EH1
表記:4-cyclohexylbenzoic acid
組成式:C13 H16 O2
SMILES:C1(CCCCC1)c2ccc(C(=O)O)cc2
InChi:InChI=1S/C13H16O2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h6-10H,1-5H2,(H,14,15)
定義日:2018-01-10
最終更新日:2019-01-11
公開日:2019-01-16
識別子（ID）:4-cyclohexylbenzoic acid
EHY
EHY
表記:N-(2-phenylethyl)-N'-pyridin-3-ylthiourea
組成式:C14 H15 N3 S
SMILES:c1ccc(cc1)CCNC(Nc2cccnc2)=S
InChi:InChI=1S/C14H15N3S/c18-14(17-13-7-4-9-15-11-13)16-10-8-12-5-2-1-3-6-12/h1-7,9,11H,8,10H2,(H2,16,17,18)
定義日:2018-01-11
最終更新日:2019-01-11
公開日:2019-01-16
識別子（ID）:N-(2-phenylethyl)-N'-pyridin-3-ylthiourea
EJD
EJD
表記:4-(thiophen-3-yl)benzoic acid
組成式:C11 H8 O2 S
SMILES:c1(ccsc1)c2ccc(C(O)=O)cc2
InChi:InChI=1S/C11H8O2S/c12-11(13)9-3-1-8(2-4-9)10-5-6-14-7-10/h1-7H,(H,12,13)
定義日:2018-01-13
最終更新日:2019-01-11
公開日:2019-01-16
識別子（ID）:4-(thiophen-3-yl)benzoic acid
EJV
EJV
表記:4-heptylbenzoic acid
組成式:C14 H20 O2
SMILES:c1cc(ccc1C(O)=O)CCCCCCC
InChi:InChI=1S/C14H20O2/c1-2-3-4-5-6-7-12-8-10-13(11-9-12)14(15)16/h8-11H,2-7H2,1H3,(H,15,16)
定義日:2018-01-15
最終更新日:2019-01-11
公開日:2019-01-16
識別子（ID）:4-heptylbenzoic acid
EKA
EKA
表記:[cyclohexyl(hydroxy)amino](oxo)acetic acid
組成式:C8 H13 N O4
SMILES:C(C(N(C1CCCCC1)O)=O)(O)=O
InChi:InChI=1S/C8H13NO4/c10-7(8(11)12)9(13)6-4-2-1-3-5-6/h6,13H,1-5H2,(H,11,12)
定義日:2018-01-16
最終更新日:2019-01-11
公開日:2019-01-16
識別子（ID）:[cyclohexyl(hydroxy)amino](oxo)acetic acid
EKD
EKD
表記:(cyclohexylamino)(oxo)acetic acid
組成式:C8 H13 N O3
SMILES:C(C(NC1CCCCC1)=O)(O)=O
InChi:InChI=1S/C8H13NO3/c10-7(8(11)12)9-6-4-2-1-3-5-6/h6H,1-5H2,(H,9,10)(H,11,12)
定義日:2018-01-16
最終更新日:2019-01-11
公開日:2019-01-16
識別子（ID）:(cyclohexylamino)(oxo)acetic acid
EKV
EKV
表記:N-[(3-{[dimethyl(2-methylphenyl)silyl]methoxy}phenyl)methyl]-N-ethyl-6-methoxy-6-methylhepta-2,4-diyn-1-amine
組成式:C28 H37 N O2 Si
SMILES:CC(C#CC#CCN(Cc1cc(ccc1)OC[Si](c2ccccc2C)(C)C)CC)(OC)C
InChi:InChI=1S/C28H37NO2Si/c1-8-29(20-13-9-12-19-28(3,4)30-5)22-25-16-14-17-26(21-25)31-23-32(6,7)27-18-11-10-15-24(27)2/h10-11,14-18,21H,8,20,22-23H2,1-7H3
定義日:2018-01-19
最終更新日:2019-01-11
公開日:2019-01-16
識別子（ID）:N-[(3-{[dimethyl(2-methylphenyl)silyl]methoxy}phenyl)methyl]-N-ethyl-6-methoxy-6-methylhepta-2,4-diyn-1-amine
EMV
EMV
表記:(2E)-N-({3-[([3,3'-bithiophen]-5-yl)methoxy]phenyl}methyl)-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine
組成式:C27 H31 N O S2
SMILES:c2c(c1cscc1)csc2COc3cccc(c3)CN(CC=CC#CC(C)(C)C)CC
InChi:InChI=1S/C27H31NOS2/c1-5-28(14-8-6-7-13-27(2,3)4)18-22-10-9-11-25(16-22)29-19-26-17-24(21-31-26)23-12-15-30-20-23/h6,8-12,15-17,20-21H,5,14,18-19H2,1-4H3/b8-6+
定義日:2018-01-22
最終更新日:2019-01-11
公開日:2019-01-16
識別子（ID）:(2E)-N-({3-[([3,3'-bithiophen]-5-yl)methoxy]phenyl}methyl)-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine
JYG
JYG
表記:3-(1-methylcyclopropyl)-2-[(1-methylcyclopropyl)amino]-8-[(6R)-6-methyl-4-oxo-1,4,5,6-tetrahydropyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4(3H)-one
組成式:C23 H25 N5 O2
SMILES:CC1NC(c2c1nc(c2)c3c5c(ccc3)C(N(C(NC4(CC4)C)=N5)C6(CC6)C)=O)=O
InChi:InChI=1S/C23H25N5O2/c1-12-17-15(19(29)24-12)11-16(25-17)13-5-4-6-14-18(13)26-21(27-22(2)7-8-22)28(20(14)30)23(3)9-10-23/h4-6,11-12,25H,7-10H2,1-3H3,(H,24,29)(H,26,27)/t12-/m1/s1
定義日:2018-10-19
最終更新日:2019-01-11
公開日:2019-01-16
識別子（ID）:3-(1-methylcyclopropyl)-2-[(1-methylcyclopropyl)amino]-8-[(6R)-6-methyl-4-oxo-1,4,5,6-tetrahydropyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4(3H)-one
JYJ
JYJ
表記:{4-[1-(3-chlorophenyl)cyclopropane-1-carbonyl]piperazin-1-yl}(thiophen-3-yl)methanone
組成式:C19 H19 Cl N2 O2 S
SMILES:C1C(C1)(C(N2CCN(CC2)C(=O)c3ccsc3)=O)c4cccc(c4)Cl
InChi:InChI=1S/C19H19ClN2O2S/c20-16-3-1-2-15(12-16)19(5-6-19)18(24)22-9-7-21(8-10-22)17(23)14-4-11-25-13-14/h1-4,11-13H,5-10H2
定義日:2018-10-22
最終更新日:2019-01-11
公開日:2019-01-16
識別子（ID）:{4-[1-(3-chlorophenyl)cyclopropane-1-carbonyl]piperazin-1-yl}(thiophen-3-yl)methanone
JYS
JYS
表記:1-[4-(benzenecarbonyl)piperazin-1-yl]-2-(4-bromo-7-fluoro-1H-indol-3-yl)ethane-1,2-dione
組成式:C21 H17 Br F N3 O3
SMILES:c1cc(c2c(c1F)ncc2C(=O)C(N3CCN(CC3)C(=O)c4ccccc4)=O)Br
InChi:InChI=1S/C21H17BrFN3O3/c22-15-6-7-16(23)18-17(15)14(12-24-18)19(27)21(29)26-10-8-25(9-11-26)20(28)13-4-2-1-3-5-13/h1-7,12,24H,8-11H2
定義日:2018-10-23
最終更新日:2019-01-11
公開日:2019-01-16
識別子（ID）:1-[4-(benzenecarbonyl)piperazin-1-yl]-2-(4-bromo-7-fluoro-1H-indol-3-yl)ethane-1,2-dione
JYV
JYV
表記:(2R)-{1-[{7-[2-({[3-(dimethylamino)propyl](methyl)amino}methyl)-1,3-thiazol-4-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl}(oxo)acetyl]piperidin-4-yl}(phenyl)acetonitrile
組成式:C33 H39 N7 O3 S
SMILES:C1CC(CCN1C(C(c4c3c(c(c2csc(CN(CCCN(C)C)C)n2)ncc3OC)nc4)=O)=O)C(c5ccccc5)C#N
InChi:InChI=1S/C33H39N7O3S/c1-38(2)13-8-14-39(3)20-28-37-26(21-44-28)30-31-29(27(43-4)19-36-30)25(18-35-31)32(41)33(42)40-15-11-23(12-16-40)24(17-34)22-9-6-5-7-10-22/h5-7,9-10,18-19,21,23-24,35H,8,11-16,20H2,1-4H3/t24-/m0/s1
定義日:2018-10-23
最終更新日:2019-01-11
公開日:2019-01-16
識別子（ID）:(2R)-{1-[{7-[2-({[3-(dimethylamino)propyl](methyl)amino}methyl)-1,3-thiazol-4-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl}(oxo)acetyl]piperidin-4-yl}(phenyl)acetonitrile
JYY
JYY
表記:4-{3-[{4-[(R)-cyano(phenyl)methyl]piperidin-1-yl}(oxo)acetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl}-N-(2-hydroxyethyl)-1,3-thiazole-2-carboxamide
組成式:C29 H28 N6 O5 S
SMILES:C4(CCN(C(C(c3c2c(c(c1csc(C(NCCO)=O)n1)ncc2OC)nc3)=O)=O)CC4)C(c5ccccc5)C#N
InChi:InChI=1S/C29H28N6O5S/c1-40-22-15-33-24(21-16-41-28(34-21)27(38)31-9-12-36)25-23(22)20(14-32-25)26(37)29(39)35-10-7-18(8-11-35)19(13-30)17-5-3-2-4-6-17/h2-6,14-16,18-19,32,36H,7-12H2,1H3,(H,31,38)/t19-/m0/s1
定義日:2018-10-23
最終更新日:2019-01-11
公開日:2019-01-16
識別子（ID）:4-{3-[{4-[(R)-cyano(phenyl)methyl]piperidin-1-yl}(oxo)acetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl}-N-(2-hydroxyethyl)-1,3-thiazole-2-carboxamide
KJD
KJD
表記:4-[6-amino-5-(3,5-difluoro-4-hydroxyphenyl)pyridin-3-yl]benzene-1-sulfonamide
組成式:C17 H13 F2 N3 O3 S
SMILES:c1(cnc(N)c(c1)c2cc(F)c(c(c2)F)O)c3ccc(cc3)S(N)(=O)=O
InChi:InChI=1S/C17H13F2N3O3S/c18-14-6-10(7-15(19)16(14)23)13-5-11(8-22-17(13)20)9-1-3-12(4-2-9)26(21,24)25/h1-8,23H,(H2,20,22)(H2,21,24,25)
定義日:2018-12-14
最終更新日:2019-01-11
公開日:2019-01-16
識別子（ID）:4-[6-amino-5-(3,5-difluoro-4-hydroxyphenyl)pyridin-3-yl]benzene-1-sulfonamide
KJJ
KJJ
表記:(2~{S})-2-[4-(8-fluoranyl-5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)-2-methyl-6-[[(1~{S},2~{R})-2-phenylcyclopropyl]methyl]-7,8-dihydro-5~{H}-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
組成式:C35 H41 F N2 O4
SMILES:Cc1nc2CCN(C[CH]3C[CH]3c4ccccc4)Cc2c(c5cc(F)c6OCCCc6c5C)c1[CH](OC(C)(C)C)C(O)=O
InChi:InChI=1S/C35H41FN2O4/c1-20-24-12-9-15-41-32(24)28(36)17-25(20)31-27-19-38(18-23-16-26(23)22-10-7-6-8-11-22)14-13-29(27)37-21(2)30(31)33(34(39)40)42-35(3,4)5/h6-8,10-11,17,23,26,33H,9,12-16,18-19H2,1-5H3,(H,39,40)/t23-,26+,33+/m1/s1
定義日:2018-12-14
最終更新日:2019-01-11
公開日:2019-01-16
識別子（ID）:(2~{S})-2-[4-(8-fluoranyl-5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)-2-methyl-6-[[(1~{S},2~{R})-2-phenylcyclopropyl]methyl]-7,8-dihydro-5~{H}-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
H3N
H3N
表記:5-(1-methylpyrazol-4-yl)-3-(3-phenoxyphenyl)furo[3,2-b]pyridine
組成式:C23 H17 N3 O2
SMILES:Cn1cc(cn1)c2ccc3occ(c4cccc(Oc5ccccc5)c4)c3n2
InChi:InChI=1S/C23H17N3O2/c1-26-14-17(13-24-26)21-10-11-22-23(25-21)20(15-27-22)16-6-5-9-19(12-16)28-18-7-3-2-4-8-18/h2-15H,1H3
定義日:2018-11-14
最終更新日:2019-01-11
公開日:2019-01-16
識別子（ID）:5-(1-methylpyrazol-4-yl)-3-(3-phenoxyphenyl)furo[3,2-b]pyridine
FW5
FW5
表記:(2~{S})-3-methoxypropane-1,2-diol
組成式:C4 H10 O3
SMILES:COC[CH](O)CO
InChi:InChI=1S/C4H10O3/c1-7-3-4(6)2-5/h4-6H,2-3H2,1H3/t4-/m0/s1
定義日:2018-08-02
最終更新日:2019-01-11
公開日:2019-01-16
識別子（ID）:(2~{S})-3-methoxypropane-1,2-diol
FX2
FX2
表記:7-methoxy-3-methyl-2-[1-[[4-(trifluoromethyloxy)phenyl]methyl]pyrazol-4-yl]-3~{H}-quinolin-4-one
組成式:C22 H18 F3 N3 O3
SMILES:COc1ccc2C(=O)[CH](C)C(=Nc2c1)c3cnn(Cc4ccc(OC(F)(F)F)cc4)c3
InChi:InChI=1S/C22H18F3N3O3/c1-13-20(27-19-9-17(30-2)7-8-18(19)21(13)29)15-10-26-28(12-15)11-14-3-5-16(6-4-14)31-22(23,24)25/h3-10,12-13H,11H2,1-2H3/t13-/m0/s1
定義日:2018-08-09
最終更新日:2019-01-11
公開日:2019-01-16
識別子（ID）:7-methoxy-3-methyl-2-[1-[[4-(trifluoromethyloxy)phenyl]methyl]pyrazol-4-yl]-3~{H}-quinolin-4-one
BOY
BOY
表記:[(R)-hydroxy(4-methylphenyl)methyl]phosphonic acid
組成式:C8 H11 O4 P
SMILES:Cc1ccc(cc1)C(P(O)(O)=O)O
InChi:InChI=1S/C8H11O4P/c1-6-2-4-7(5-3-6)8(9)13(10,11)12/h2-5,8-9H,1H3,(H2,10,11,12)/t8-/m1/s1
定義日:2017-08-21
最終更新日:2019-01-11
公開日:2019-01-16
識別子（ID）:[(R)-hydroxy(4-methylphenyl)methyl]phosphonic acid
BWJ
BWJ
表記:{[(3,5-dichlorophenyl)amino]methylene}bis(phosphonic acid)
組成式:C7 H9 Cl2 N O6 P2
SMILES:c1c(Cl)cc(NC(P(O)(O)=O)P(O)(=O)O)cc1Cl
InChi:InChI=1S/C7H9Cl2NO6P2/c8-4-1-5(9)3-6(2-4)10-7(17(11,12)13)18(14,15)16/h1-3,7,10H,(H2,11,12,13)(H2,14,15,16)
定義日:2017-08-30
最終更新日:2019-01-11
公開日:2019-01-16
識別子（ID）:{[(3,5-dichlorophenyl)amino]methylene}bis(phosphonic acid)
K4G
K4G
表記:3-oxo-N-[(3S)-2-oxooxolan-3-yl]tetradecanamide
組成式:C18 H31 N O4
SMILES:C(CCCCCCCCC)CC(CC(NC1C(OCC1)=O)=O)=O
InChi:InChI=1S/C18H31NO4/c1-2-3-4-5-6-7-8-9-10-11-15(20)14-17(21)19-16-12-13-23-18(16)22/h16H,2-14H2,1H3,(H,19,21)/t16-/m0/s1
定義日:2018-10-29
最終更新日:2019-01-11
公開日:2019-01-16
識別子（ID）:3-oxo-N-[(3S)-2-oxooxolan-3-yl]tetradecanamide
MK9
MK9
表記:N-(3-{[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-{[4-(diethylamino)butyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]methyl}phenyl)prop-2-enamide
組成式:C32 H39 Cl2 N7 O4
SMILES:Clc1c(c(c(cc1OC)OC)Cl)N2C(N(c3c(C2)cnc(NCCCCN(CC)CC)n3)Cc4cc(ccc4)NC(C=C)=O)=O
InChi:InChI=1S/C32H39Cl2N7O4/c1-6-26(42)37-23-13-11-12-21(16-23)19-41-30-22(18-36-31(38-30)35-14-9-10-15-39(7-2)8-3)20-40(32(41)43)29-27(33)24(44-4)17-25(45-5)28(29)34/h6,11-13,16-18H,1,7-10,14-15,19-20H2,2-5H3,(H,37,42)(H,35,36,38)
定義日:2017-02-15
最終更新日:2019-01-11
公開日:2019-01-16
識別子（ID）:N-(3-{[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-{[4-(diethylamino)butyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]methyl}phenyl)prop-2-enamide
EWN
EWN
表記:6-[[(3~{S})-7-fluoranyl-3-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]carbonyl]-4~{H}-1,4-benzoxazin-3-one
組成式:C21 H21 F N2 O4
SMILES:CC(C)C[CH]1COc2cc(F)ccc2N1C(=O)c3ccc4OCC(=O)Nc4c3
InChi:InChI=1S/C21H21FN2O4/c1-12(2)7-15-10-27-19-9-14(22)4-5-17(19)24(15)21(26)13-3-6-18-16(8-13)23-20(25)11-28-18/h3-6,8-9,12,15H,7,10-11H2,1-2H3,(H,23,25)/t15-/m0/s1
定義日:2018-04-27
最終更新日:2019-01-04
公開日:2019-01-09
識別子（ID）:6-[[(3~{S})-7-fluoranyl-3-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]carbonyl]-4~{H}-1,4-benzoxazin-3-one
EY8
EY8
表記:[(3~{R})-7-fluoranyl-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]methanesulfonamide
組成式:C18 H16 F N3 O6 S
SMILES:N[S](=O)(=O)C[CH]1COc2cc(F)ccc2N1C(=O)c3ccc4OCC(=O)Nc4c3
InChi:InChI=1S/C18H16FN3O6S/c19-11-2-3-14-16(6-11)27-7-12(9-29(20,25)26)22(14)18(24)10-1-4-15-13(5-10)21-17(23)8-28-15/h1-6,12H,7-9H2,(H,21,23)(H2,20,25,26)/t12-/m1/s1
定義日:2018-05-04
最終更新日:2019-01-04
公開日:2019-01-09
識別子（ID）:[(3~{R})-7-fluoranyl-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]methanesulfonamide
EYN
EYN
表記:2-[(3~{S})-7-fluoranyl-6-(2-methylpropyl)-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-~{N}-methyl-ethanamide
組成式:C24 H26 F N3 O5
SMILES:CNC(=O)C[CH]1COc2cc(F)c(CC(C)C)cc2N1C(=O)c3ccc4OCC(=O)Nc4c3
InChi:InChI=1S/C24H26FN3O5/c1-13(2)6-15-8-19-21(10-17(15)25)32-11-16(9-22(29)26-3)28(19)24(31)14-4-5-20-18(7-14)27-23(30)12-33-20/h4-5,7-8,10,13,16H,6,9,11-12H2,1-3H3,(H,26,29)(H,27,30)/t16-/m0/s1
定義日:2018-05-04
最終更新日:2019-01-04
公開日:2019-01-09
識別子（ID）:2-[(3~{S})-7-fluoranyl-6-(2-methylpropyl)-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-~{N}-methyl-ethanamide

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