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F81
F81
表記:2-bromo-6-methoxyphenol
組成式:C7 H7 Br O2
SMILES:c1(c(cccc1OC)Br)O
InChi:InChI=1S/C7H7BrO2/c1-10-6-4-2-3-5(8)7(6)9/h2-4,9H,1H3
定義日:2018-03-12
最終更新日:2019-03-15
公開日:2019-03-20
識別子（ID）:2-bromo-6-methoxyphenol
F8J
F8J
表記:2-{6-({[2-(1H-indol-3-yl)ethyl]carbamothioyl}amino)-3-[(4-methylpiperazin-1-yl)methyl]-1H-indol-1-yl}-N-(propan-2-yl)acetamide
組成式:C30 H39 N7 O S
SMILES:n1(c3cc(ccc3c(c1)CN2CCN(C)CC2)NC(=S)NCCc4cnc5ccccc45)CC(=O)NC(C)C
InChi:InChI=1S/C30H39N7OS/c1-21(2)33-29(38)20-37-19-23(18-36-14-12-35(3)13-15-36)26-9-8-24(16-28(26)37)34-30(39)31-11-10-22-17-32-27-7-5-4-6-25(22)27/h4-9,16-17,19,21,32H,10-15,18,20H2,1-3H3,(H,33,38)(H2,31,34,39)
定義日:2018-03-15
最終更新日:2019-03-15
公開日:2019-03-20
識別子（ID）:2-{6-({[2-(1H-indol-3-yl)ethyl]carbamothioyl}amino)-3-[(4-methylpiperazin-1-yl)methyl]-1H-indol-1-yl}-N-(propan-2-yl)acetamide
F9G
F9G
表記:5-bromo-2-methoxyphenol
組成式:C7 H7 Br O2
SMILES:c1(c(ccc(c1)Br)OC)O
InChi:InChI=1S/C7H7BrO2/c1-10-7-3-2-5(8)4-6(7)9/h2-4,9H,1H3
定義日:2018-03-20
最終更新日:2019-03-15
公開日:2019-03-20
識別子（ID）:5-bromo-2-methoxyphenol
JHN
JHN
表記:(3~{R})-3-[[4-(3,4-dihydro-2~{H}-pyrano[2,3-c]pyridin-6-ylmethylamino)piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.0^{4,12}]dodeca-6,8(12),9-triene-5,11-dione
組成式:C24 H28 N6 O3
SMILES:O=C1C=CC2=C3N1C[CH](CN4CCC(CC4)NCc5cc6CCCOc6cn5)N3C(=O)C=N2
InChi:InChI=1S/C24H28N6O3/c31-22-4-3-20-24-29(22)15-19(30(24)23(32)13-27-20)14-28-7-5-17(6-8-28)25-11-18-10-16-2-1-9-33-21(16)12-26-18/h3-4,10,12-13,17,19,25H,1-2,5-9,11,14-15H2/t19-/m1/s1
定義日:2019-02-26
最終更新日:2019-03-08
公開日:2019-03-13
識別子（ID）:(3~{R})-3-[[4-(3,4-dihydro-2~{H}-pyrano[2,3-c]pyridin-6-ylmethylamino)piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.0^{4,12}]dodeca-6,8(12),9-triene-5,11-dione
H8E
H8E
表記:benzyl-N-[(2S)-1-[[(3S)-7-amino-1-(benzylamino)-1,2-dioxoheptan-3-yl]amino]-5-(2-methyl-2-phenylhydrazinyl)-1,5-dioxopentan-2-yl]carbamate
組成式:C34 H42 N6 O6
SMILES:CN(NC(=O)CC[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CCCCN)C(=O)C(=O)NCc2ccccc2)c3ccccc3
InChi:InChI=1S/C34H42N6O6/c1-40(27-17-9-4-10-18-27)39-30(41)21-20-29(38-34(45)46-24-26-15-7-3-8-16-26)32(43)37-28(19-11-12-22-35)31(42)33(44)36-23-25-13-5-2-6-14-25/h2-10,13-18,28-29H,11-12,19-24,35H2,1H3,(H,36,44)(H,37,43)(H,38,45)(H,39,41)/t28-,29-/m0/s1
定義日:2018-11-23
最終更新日:2019-03-08
公開日:2019-03-13
識別子（ID）:(phenylmethyl) ~{N}-[(2~{S})-1-[[(3~{S})-7-azanyl-1,2-bis(oxidanylidene)-1-[(phenylmethyl)amino]heptan-3-yl]amino]-5-(2-methyl-2-phenyl-hydrazinyl)-1,5-bis(oxidanylidene)pentan-2-yl]carbamate
HH7
HH7
表記:N-[3-(2,4-dichlorophenoxy)propyl]-1H-imidazol-2-amine
組成式:C12 H13 Cl2 N3 O
SMILES:N(CCCOc1c(cc(Cl)cc1)Cl)c2nccn2
InChi:InChI=1S/C12H13Cl2N3O/c13-9-2-3-11(10(14)8-9)18-7-1-4-15-12-16-5-6-17-12/h2-3,5-6,8H,1,4,7H2,(H2,15,16,17)
定義日:2018-07-02
最終更新日:2019-03-08
公開日:2019-03-13
識別子（ID）:N-[3-(2,4-dichlorophenoxy)propyl]-1H-imidazol-2-amine
HHM
HHM
表記:N-[(3,5-dichlorophenyl)methyl]-3-[(1H-imidazol-1-yl)methyl]benzamide
組成式:C18 H15 Cl2 N3 O
SMILES:c3(cc(CNC(c1cc(ccc1)Cn2ccnc2)=O)cc(c3)Cl)Cl
InChi:InChI=1S/C18H15Cl2N3O/c19-16-7-14(8-17(20)9-16)10-22-18(24)15-3-1-2-13(6-15)11-23-5-4-21-12-23/h1-9,12H,10-11H2,(H,22,24)
定義日:2018-07-02
最終更新日:2019-03-08
公開日:2019-03-13
識別子（ID）:N-[(3,5-dichlorophenyl)methyl]-3-[(1H-imidazol-1-yl)methyl]benzamide
HLJ
HLJ
表記:N-[(3,4-dichlorophenyl)methyl]-3-(6-fluoro-2-methylpyridin-3-yl)-5-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}benzamide
組成式:C25 H22 Cl2 F N5 O
SMILES:N(Cc1cc(c(cc1)Cl)Cl)C(=O)c4cc(c2c(C)nc(cc2)F)cc(CN3C(=N)N(C)C=C3)c4
InChi:InChI=1S/C25H22Cl2FN5O/c1-15-20(4-6-23(28)31-15)18-9-17(14-33-8-7-32(2)25(33)29)10-19(12-18)24(34)30-13-16-3-5-21(26)22(27)11-16/h3-12,29H,13-14H2,1-2H3,(H,30,34)/b29-25+
定義日:2018-07-11
最終更新日:2019-03-08
公開日:2019-03-13
識別子（ID）:N-[(3,4-dichlorophenyl)methyl]-3-(6-fluoro-2-methylpyridin-3-yl)-5-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}benzamide
HLM
HLM
表記:N-[(1S)-1-(3-chlorophenyl)ethyl]-3-{[(4,5-dihydro-1H-imidazol-2-yl)amino]methyl}benzamide
組成式:C19 H21 Cl N4 O
SMILES:c2(cc(C(=O)NC(C)c1cccc(c1)Cl)ccc2)CNC3=NCCN3
InChi:InChI=1S/C19H21ClN4O/c1-13(15-5-3-7-17(20)11-15)24-18(25)16-6-2-4-14(10-16)12-23-19-21-8-9-22-19/h2-7,10-11,13H,8-9,12H2,1H3,(H,24,25)(H2,21,22,23)/t13-/m0/s1
定義日:2018-07-11
最終更新日:2019-03-08
公開日:2019-03-13
識別子（ID）:N-[(1S)-1-(3-chlorophenyl)ethyl]-3-{[(4,5-dihydro-1H-imidazol-2-yl)amino]methyl}benzamide
HLP
HLP
表記:5-[(1H-imidazol-1-yl)methyl]furan-2-carboxylic acid
組成式:C9 H8 N2 O3
SMILES:n1(cncc1)Cc2ccc(C(=O)O)o2
InChi:InChI=1S/C9H8N2O3/c12-9(13)8-2-1-7(14-8)5-11-4-3-10-6-11/h1-4,6H,5H2,(H,12,13)
定義日:2018-07-11
最終更新日:2019-03-08
公開日:2019-03-13
識別子（ID）:5-[(1H-imidazol-1-yl)methyl]furan-2-carboxylic acid
HLS
HLS
表記:3-{[(4,5-dihydro-1H-imidazol-2-yl)amino]methyl}-N-[(3,5-dimethoxyphenyl)methyl]-4-fluorobenzamide
組成式:C20 H23 F N4 O3
SMILES:N(C(=O)c1cc(c(F)cc1)CNC2=NCCN2)Cc3cc(cc(c3)OC)OC
InChi:InChI=1S/C20H23FN4O3/c1-27-16-7-13(8-17(10-16)28-2)11-24-19(26)14-3-4-18(21)15(9-14)12-25-20-22-5-6-23-20/h3-4,7-10H,5-6,11-12H2,1-2H3,(H,24,26)(H2,22,23,25)
定義日:2018-07-11
最終更新日:2019-03-08
公開日:2019-03-13
識別子（ID）:3-{[(4,5-dihydro-1H-imidazol-2-yl)amino]methyl}-N-[(3,5-dimethoxyphenyl)methyl]-4-fluorobenzamide
HV4
HV4
表記:(5Z)-5-({4-[(prop-2-yn-1-yl)oxy]phenyl}methylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
組成式:C13 H9 N O2 S2
SMILES:C(#C)COc1ccc(cc1)C=C2/SC(=S)NC2=O
InChi:InChI=1S/C13H9NO2S2/c1-2-7-16-10-5-3-9(4-6-10)8-11-12(15)14-13(17)18-11/h1,3-6,8H,7H2,(H,14,15,17)/b11-8-
定義日:2018-07-23
最終更新日:2019-03-08
公開日:2019-03-13
識別子（ID）:(5Z)-5-({4-[(prop-2-yn-1-yl)oxy]phenyl}methylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
KWD
KWD
表記:2-cyano-~{N}-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]ethanamide
組成式:C12 H7 Cl2 N3 O S
SMILES:Clc1ccc(cc1Cl)c2csc(NC(=O)CC#N)n2
InChi:InChI=1S/C12H7Cl2N3OS/c13-8-2-1-7(5-9(8)14)10-6-19-12(16-10)17-11(18)3-4-15/h1-2,5-6H,3H2,(H,16,17,18)
定義日:2019-01-18
最終更新日:2019-03-08
公開日:2019-03-13
識別子（ID）:2-cyano-~{N}-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]ethanamide
KWP
KWP
表記:~{N}-[(4~{S})-2-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-3,4-dihydropyrazol-5-yl]pyridine-4-carboxamide
組成式:C17 H16 Cl2 N4 O2
SMILES:OCC[CH]1CN(N=C1NC(=O)c2ccncc2)c3ccc(Cl)c(Cl)c3
InChi:InChI=1S/C17H16Cl2N4O2/c18-14-2-1-13(9-15(14)19)23-10-12(5-8-24)16(22-23)21-17(25)11-3-6-20-7-4-11/h1-4,6-7,9,12,24H,5,8,10H2,(H,21,22,25)/t12-/m0/s1
定義日:2019-01-22
最終更新日:2019-03-08
公開日:2019-03-13
識別子（ID）:~{N}-[(4~{S})-2-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-3,4-dihydropyrazol-5-yl]pyridine-4-carboxamide
KWV
KWV
表記:~{N}-[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]ethanamide
組成式:C11 H11 Cl2 N3 O
SMILES:CC(=O)NC1=NN(CC1)c2ccc(Cl)c(Cl)c2
InChi:InChI=1S/C11H11Cl2N3O/c1-7(17)14-11-4-5-16(15-11)8-2-3-9(12)10(13)6-8/h2-3,6H,4-5H2,1H3,(H,14,15,17)
定義日:2019-01-22
最終更新日:2019-03-08
公開日:2019-03-13
識別子（ID）:~{N}-[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]ethanamide
9KF
9KF
表記:ethyl (2S)-2-[3-(benzenecarbonyl)phenyl]propanoate
組成式:C18 H18 O3
SMILES:CCOC(=O)C(C)c1cccc(c1)C(=O)c2ccccc2
InChi:InChI=1S/C18H18O3/c1-3-21-18(20)13(2)15-10-7-11-16(12-15)17(19)14-8-5-4-6-9-14/h4-13H,3H2,1-2H3/t13-/m0/s1
定義日:2018-05-21
最終更新日:2019-03-08
公開日:2019-03-13
識別子（ID）:ethyl (2S)-2-[3-(benzenecarbonyl)phenyl]propanoate
9X0
9X0
表記:N-(cyclohexylmethyl)-4-oxo-4H-1-benzopyran-2-carboxamide
組成式:C17 H19 N O3
SMILES:c13c(cccc1)C(=O)C=C(C(NCC2CCCCC2)=O)O3
InChi:InChI=1S/C17H19NO3/c19-14-10-16(21-15-9-5-4-8-13(14)15)17(20)18-11-12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7,11H2,(H,18,20)
定義日:2018-08-22
最終更新日:2019-03-08
公開日:2019-03-13
識別子（ID）:N-(cyclohexylmethyl)-4-oxo-4H-1-benzopyran-2-carboxamide
9Y5
9Y5
表記:1-(3-chlorophenyl)-3-methyl-4~{H}-pyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide
組成式:C16 H12 Cl N3 O2 S
SMILES:Cc1nn(c2cccc(Cl)c2)c3c1N[S](=O)(=O)c4ccccc34
InChi:InChI=1S/C16H12ClN3O2S/c1-10-15-16(20(18-10)12-6-4-5-11(17)9-12)13-7-2-3-8-14(13)23(21,22)19-15/h2-9,19H,1H3
定義日:2017-07-31
最終更新日:2019-03-08
公開日:2019-03-13
識別子（ID）:1-(3-chlorophenyl)-3-methyl-4~{H}-pyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide
9Y8
9Y8
表記:3-(4-fluorophenyl)-4-methyl-1~{H}-pyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide
組成式:C16 H12 F N3 O2 S
SMILES:CN1c2c([nH]nc2c3ccc(F)cc3)c4ccccc4[S]1(=O)=O
InChi:InChI=1S/C16H12FN3O2S/c1-20-16-14(10-6-8-11(17)9-7-10)18-19-15(16)12-4-2-3-5-13(12)23(20,21)22/h2-9H,1H3,(H,18,19)
定義日:2017-07-31
最終更新日:2019-03-08
公開日:2019-03-13
識別子（ID）:3-(4-fluorophenyl)-4-methyl-1~{H}-pyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide
A7R
A7R
表記:[[(2S,3S,4R,5S)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2S,3S,4R,5S)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
組成式:C20 H28 N5 O15 P2
SMILES:NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)N4C=CC(=NC4=O)N)[CH](O)[CH]2O
InChi:InChI=1S/C20H27N5O15P2/c21-12-3-5-25(20(31)23-12)19-16(29)14(27)11(39-19)8-37-42(34,35)40-41(32,33)36-7-10-13(26)15(28)18(38-10)24-4-1-2-9(6-24)17(22)30/h1-6,10-11,13-16,18-19,26-29H,7-8H2,(H5-,21,22,23,30,31,32,33,34,35)/p+1/t10-,11-,13+,14+,15+,16+,18-,19-/m0/s1
定義日:2018-10-12
最終更新日:2019-03-08
公開日:2019-03-13
識別子（ID）:[[(2~{S},3~{S},4~{R},5~{S})-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{S},3~{S},4~{R},5~{S})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
KKY
KKY
表記:6-[2-(3-fluoro-5-{2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine
組成式:C21 H28 F N3
SMILES:c3(cc(CCC1N(CCC1)C)cc(CCc2cc(cc(N)n2)C)c3)F
InChi:InChI=1S/C21H28FN3/c1-15-10-19(24-21(23)11-15)7-5-16-12-17(14-18(22)13-16)6-8-20-4-3-9-25(20)2/h10-14,20H,3-9H2,1-2H3,(H2,23,24)/t20-/m1/s1
定義日:2019-01-02
最終更新日:2019-03-08
公開日:2019-03-13
識別子（ID）:6-[2-(3-fluoro-5-{2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine
KL1
KL1
表記:6-(2-{5-[3-(dimethylamino)propyl]-2,3-difluorophenyl}ethyl)-4-methylpyridin-2-amine
組成式:C19 H25 F2 N3
SMILES:c2(CCc1cc(C)cc(n1)N)cc(CCCN(C)C)cc(c2F)F
InChi:InChI=1S/C19H25F2N3/c1-13-9-16(23-18(22)10-13)7-6-15-11-14(5-4-8-24(2)3)12-17(20)19(15)21/h9-12H,4-8H2,1-3H3,(H2,22,23)
定義日:2019-01-02
最終更新日:2019-03-08
公開日:2019-03-13
識別子（ID）:6-(2-{5-[3-(dimethylamino)propyl]-2,3-difluorophenyl}ethyl)-4-methylpyridin-2-amine
KL4
KL4
表記:6-[2-(3-fluoro-5-{2-[(2S)-pyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine
組成式:C20 H26 F N3
SMILES:c1(nc(cc(c1)C)CCc2cc(cc(c2)F)CCC3NCCC3)N
InChi:InChI=1S/C20H26FN3/c1-14-9-19(24-20(22)10-14)7-5-16-11-15(12-17(21)13-16)4-6-18-3-2-8-23-18/h9-13,18,23H,2-8H2,1H3,(H2,22,24)/t18-/m1/s1
定義日:2019-01-02
最終更新日:2019-03-08
公開日:2019-03-13
識別子（ID）:6-[2-(3-fluoro-5-{2-[(2S)-pyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine
KL7
KL7
表記:6-(2-{3-[3-(dimethylamino)propyl]-2,6-difluorophenyl}ethyl)-4-methylpyridin-2-amine
組成式:C19 H25 F2 N3
SMILES:CN(C)CCCc1c(c(c(cc1)F)CCc2cc(cc(n2)N)C)F
InChi:InChI=1S/C19H25F2N3/c1-13-11-15(23-18(22)12-13)7-8-16-17(20)9-6-14(19(16)21)5-4-10-24(2)3/h6,9,11-12H,4-5,7-8,10H2,1-3H3,(H2,22,23)
定義日:2019-01-02
最終更新日:2019-03-08
公開日:2019-03-13
識別子（ID）:6-(2-{3-[3-(dimethylamino)propyl]-2,6-difluorophenyl}ethyl)-4-methylpyridin-2-amine
KLA
KLA
表記:6-[2-(3-fluoro-5-{2-[(2R,4S)-4-fluoropyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine
組成式:C20 H25 F2 N3
SMILES:c1(N)nc(cc(c1)C)CCc2cc(cc(c2)F)CCC3CC(CN3)F
InChi:InChI=1S/C20H25F2N3/c1-13-6-19(25-20(23)7-13)5-3-15-8-14(9-16(21)10-15)2-4-18-11-17(22)12-24-18/h6-10,17-18,24H,2-5,11-12H2,1H3,(H2,23,25)/t17-,18+/m0/s1
定義日:2019-01-02
最終更新日:2019-03-08
公開日:2019-03-13
識別子（ID）:6-[2-(3-fluoro-5-{2-[(2R,4S)-4-fluoropyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine

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