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AXV
AXV
表記:1~{H}-benzimidazol-2-ylcyanamide
組成式:C8 H6 N4
SMILES:N#CNc1[nH]c2ccccc2n1
InChi:InChI=1S/C8H6N4/c9-5-10-8-11-6-3-1-2-4-7(6)12-8/h1-4H,(H2,10,11,12)
定義日:2017-07-28
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:1~{H}-benzimidazol-2-ylcyanamide
AYJ
AYJ
表記:2-[cyclohexyl(methylsulfonyl)amino]ethanamide
組成式:C9 H18 N2 O3 S
SMILES:C[S](=O)(=O)N(CC(N)=O)C1CCCCC1
InChi:InChI=1S/C9H18N2O3S/c1-15(13,14)11(7-9(10)12)8-5-3-2-4-6-8/h8H,2-7H2,1H3,(H2,10,12)
定義日:2017-07-28
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:2-[cyclohexyl(methylsulfonyl)amino]ethanamide
AYS
AYS
表記:2-[(4-chlorophenyl)amino]benzamide
組成式:C13 H11 Cl N2 O
SMILES:NC(=O)c1ccccc1Nc2ccc(Cl)cc2
InChi:InChI=1S/C13H11ClN2O/c14-9-5-7-10(8-6-9)16-12-4-2-1-3-11(12)13(15)17/h1-8,16H,(H2,15,17)
定義日:2017-07-28
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:2-[(4-chlorophenyl)amino]benzamide
B0A
B0A
表記:~{N}-cyclohexyl-2-phenoxy-ethanamide
組成式:C14 H19 N O2
SMILES:O=C(COc1ccccc1)NC2CCCCC2
InChi:InChI=1S/C14H19NO2/c16-14(15-12-7-3-1-4-8-12)11-17-13-9-5-2-6-10-13/h2,5-6,9-10,12H,1,3-4,7-8,11H2,(H,15,16)
定義日:2017-07-28
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:~{N}-cyclohexyl-2-phenoxy-ethanamide
B0G
B0G
表記:(phenylmethyl) 4-oxidanylpiperidine-1-carboxylate
組成式:C13 H17 N O3
SMILES:OC1CCN(CC1)C(=O)OCc2ccccc2
InChi:InChI=1S/C13H17NO3/c15-12-6-8-14(9-7-12)13(16)17-10-11-4-2-1-3-5-11/h1-5,12,15H,6-10H2
定義日:2017-07-28
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:(phenylmethyl) 4-oxidanylpiperidine-1-carboxylate
B0J
B0J
表記:4-[[[(4~{S})-2,2-dimethyloxan-4-yl]amino]methyl]phenol
組成式:C14 H21 N O2
SMILES:CC1(C)C[CH](CCO1)NCc2ccc(O)cc2
InChi:InChI=1S/C14H21NO2/c1-14(2)9-12(7-8-17-14)15-10-11-3-5-13(16)6-4-11/h3-6,12,15-16H,7-10H2,1-2H3/t12-/m0/s1
定義日:2017-07-28
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:4-[[[(4~{S})-2,2-dimethyloxan-4-yl]amino]methyl]phenol
B0M
B0M
表記:1~{H}-indol-6-yl-(4-methylpiperazin-1-yl)methanone
組成式:C14 H17 N3 O
SMILES:CN1CCN(CC1)C(=O)c2ccc3cc[nH]c3c2
InChi:InChI=1S/C14H17N3O/c1-16-6-8-17(9-7-16)14(18)12-3-2-11-4-5-15-13(11)10-12/h2-5,10,15H,6-9H2,1H3
定義日:2017-07-28
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:1~{H}-indol-6-yl-(4-methylpiperazin-1-yl)methanone
B0V
B0V
表記:2-methoxy-~{N}-(2,4,6-trimethylphenyl)ethanamide
組成式:C12 H17 N O2
SMILES:COCC(=O)Nc1c(C)cc(C)cc1C
InChi:InChI=1S/C12H17NO2/c1-8-5-9(2)12(10(3)6-8)13-11(14)7-15-4/h5-6H,7H2,1-4H3,(H,13,14)
定義日:2017-07-28
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:2-methoxy-~{N}-(2,4,6-trimethylphenyl)ethanamide
B0Y
B0Y
表記:5-ethyl-~{N}-[(1-methylpyrazol-4-yl)methyl]thiophene-2-carboxamide
組成式:C12 H15 N3 O S
SMILES:CCc1sc(cc1)C(=O)NCc2cnn(C)c2
InChi:InChI=1S/C12H15N3OS/c1-3-10-4-5-11(17-10)12(16)13-6-9-7-14-15(2)8-9/h4-5,7-8H,3,6H2,1-2H3,(H,13,16)
定義日:2017-07-28
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:5-ethyl-~{N}-[(1-methylpyrazol-4-yl)methyl]thiophene-2-carboxamide
8HF
8HF
表記:propyl (2~{R})-4-[4-chloranyl-2-[4-(2-oxidanylpropan-2-yl)phenyl]quinolin-7-yl]carbonyl-2-methyl-piperazine-1-carboxylate
組成式:C28 H32 Cl N3 O4
SMILES:CCCOC(=O)N1CCN(C[CH]1C)C(=O)c2ccc3c(Cl)cc(nc3c2)c4ccc(cc4)C(C)(C)O
InChi:InChI=1S/C28H32ClN3O4/c1-5-14-36-27(34)32-13-12-31(17-18(32)2)26(33)20-8-11-22-23(29)16-24(30-25(22)15-20)19-6-9-21(10-7-19)28(3,4)35/h6-11,15-16,18,35H,5,12-14,17H2,1-4H3/t18-/m1/s1
定義日:2017-07-10
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:propyl (2~{R})-4-[4-chloranyl-2-[4-(2-oxidanylpropan-2-yl)phenyl]quinolin-7-yl]carbonyl-2-methyl-piperazine-1-carboxylate
8HR
8HR
表記:propyl 4-(4-chloranyl-2-phenyl-quinolin-7-yl)carbonylpiperazine-1-carboxylate
組成式:C24 H24 Cl N3 O3
SMILES:CCCOC(=O)N1CCN(CC1)C(=O)c2ccc3c(Cl)cc(nc3c2)c4ccccc4
InChi:InChI=1S/C24H24ClN3O3/c1-2-14-31-24(30)28-12-10-27(11-13-28)23(29)18-8-9-19-20(25)16-21(26-22(19)15-18)17-6-4-3-5-7-17/h3-9,15-16H,2,10-14H2,1H3
定義日:2017-07-11
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:propyl 4-(4-chloranyl-2-phenyl-quinolin-7-yl)carbonylpiperazine-1-carboxylate
8KX
8KX
表記:3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)-~{N}-[4-(trifluoromethyl)phenyl]anthracene-2-sulfonamide
組成式:C21 H12 F3 N O6 S
SMILES:Oc1c(O)c(cc2C(=O)c3ccccc3C(=O)c12)[S](=O)(=O)Nc4ccc(cc4)C(F)(F)F
InChi:InChI=1S/C21H12F3NO6S/c22-21(23,24)10-5-7-11(8-6-10)25-32(30,31)15-9-14-16(20(29)19(15)28)18(27)13-4-2-1-3-12(13)17(14)26/h1-9,25,28-29H
定義日:2017-07-27
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)-~{N}-[4-(trifluoromethyl)phenyl]anthracene-2-sulfonamide
8L3
8L3
表記:3-[[4-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methoxy]pyridine
組成式:C18 H20 Cl2 N2 O
SMILES:Clc1ccc(CC2(CCNCC2)COc3cccnc3)cc1Cl
InChi:InChI=1S/C18H20Cl2N2O/c19-16-4-3-14(10-17(16)20)11-18(5-8-21-9-6-18)13-23-15-2-1-7-22-12-15/h1-4,7,10,12,21H,5-6,8-9,11,13H2
定義日:2017-07-27
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:3-[[4-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methoxy]pyridine
8LF
8LF
表記:~{N}-[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]-4-methyl-benzenesulfonamide
組成式:C21 H15 N O6 S
SMILES:Cc1ccc(cc1)[S](=O)(=O)Nc2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O
InChi:InChI=1S/C21H15NO6S/c1-11-6-8-12(9-7-11)29(27,28)22-16-10-15-17(21(26)20(16)25)19(24)14-5-3-2-4-13(14)18(15)23/h2-10,22,25-26H,1H3
定義日:2017-07-31
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:~{N}-[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]-4-methyl-benzenesulfonamide
8N3
8N3
表記:(2R)-4-methyl-2-[(3-methylphenyl)methylcarbamoylamino]-N-oxidanyl-pentanamide
組成式:C15 H23 N3 O3
SMILES:CC(C)C[CH](NC(=O)NCc1cccc(C)c1)C(=O)NO
InChi:InChI=1S/C15H23N3O3/c1-10(2)7-13(14(19)18-21)17-15(20)16-9-12-6-4-5-11(3)8-12/h4-6,8,10,13,21H,7,9H2,1-3H3,(H,18,19)(H2,16,17,20)/t13-/m1/s1
定義日:2017-08-07
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:(2~{R})-4-methyl-2-[(3-methylphenyl)methylcarbamoylamino]-~{N}-oxidanyl-pentanamide
9UK
9UK
表記:cobaltcarborane
組成式:C5 H5 B18 Co N2 O2 S
SMILES:B[B]123B4B5[C]67[B+]48[B]19[B]2([B-]689)[C]7%10B3[Co]5%10%11B%12[C]%13(CN[S](N)(=O)=O)[B-]%14%15[B+]%16%17[C]%13%18B%19[B]%20%21%22B%11[B]%12%14%20[B]%15%16%21[B]%17%18%19%22
InChi:InChI=1S/C3H5B9N2O2S.C2HB9.Co/c13-17(15,16)14-1-2-3-6-9(3)8(3)7(2)10(4-2)5-11(6,9,10)12(7,8,9)10
定義日:2017-07-14
最終更新日:2018-07-27
公開日:2018-08-01
B5G
B5G
表記:(2R)-N-(3-cyanophenyl)-2-{3-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl}pyrrolidine-1-carboxamide
組成式:C26 H26 N6 O2 S
SMILES:C1Cc5c(CN1C)sc(NC(c2cccc(c2)C4CCCN4C(Nc3cc(C#N)ccc3)=O)=O)n5
InChi:InChI=1S/C26H26N6O2S/c1-31-12-10-21-23(16-31)35-25(29-21)30-24(33)19-7-3-6-18(14-19)22-9-4-11-32(22)26(34)28-20-8-2-5-17(13-20)15-27/h2-3,5-8,13-14,22H,4,9-12,16H2,1H3,(H,28,34)(H,29,30,33)/t22-/m1/s1
定義日:2017-08-01
最終更新日:2018-07-27
公開日:2018-08-01
識別子（ID）:(2R)-N-(3-cyanophenyl)-2-{3-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl}pyrrolidine-1-carboxamide
C87
C87
表記:Momelotinib
組成式:C23 H22 N6 O2
SMILES:O=C(NCC#N)c1ccc(cc1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2
InChi:InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28)
定義日:2009-05-18
最終更新日:2018-07-27
公開日:2018-08-01
識別子（ID）:~{N}-(cyanomethyl)-4-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]benzamide
CFJ
CFJ
表記:(3S)-N~1~-(3-chloro-4-cyanophenyl)-N~5~-(1,3-diethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-6-yl)-3-methylpentanediamide
組成式:C25 H26 Cl N5 O4
SMILES:N1(C(N(C(c3c1ccc(NC(=O)CC(C)CC(=O)Nc2cc(c(cc2)C#N)Cl)c3)=O)CC)=O)CC
InChi:InChI=1S/C25H26ClN5O4/c1-4-30-21-9-8-17(12-19(21)24(34)31(5-2)25(30)35)28-22(32)10-15(3)11-23(33)29-18-7-6-16(14-27)20(26)13-18/h6-9,12-13,15H,4-5,10-11H2,1-3H3,(H,28,32)(H,29,33)/t15-/m0/s1
定義日:2017-09-21
最終更新日:2018-07-27
公開日:2018-08-01
識別子（ID）:(3S)-N~1~-(3-chloro-4-cyanophenyl)-N~5~-(1,3-diethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-6-yl)-3-methylpentanediamide
F6K
F6K
表記:Homosalinosporamide A - bound form
組成式:C16 H24 Cl N O4
SMILES:C[C]1(O)[CH](CCCCl)C(=O)N[C]1(C=O)[CH](O)[CH]2CCCC=C2
InChi:InChI=1S/C16H24ClNO4/c1-15(22)12(8-5-9-17)14(21)18-16(15,10-19)13(20)11-6-3-2-4-7-11/h3,6,10-13,20,22H,2,4-5,7-9H2,1H3,(H,18,21)/t11-,12+,13+,15+,16-/m1/s1
定義日:2018-06-02
最終更新日:2018-07-27
公開日:2018-08-01
識別子（ID）:(2~{R},3~{S},4~{R})-4-(3-chloranylpropyl)-2-[(~{S})-[(1~{S})-cyclohex-2-en-1-yl]-oxidanyl-methyl]-3-methyl-3-oxidanyl-5-oxidanylidene-pyrrolidine-2-carbaldehyde
FCV
FCV
表記:3-fluoro-N'-[(2-fluorophenyl)sulfonyl]-5-(pyridin-2-yl)benzohydrazide
組成式:C18 H13 F2 N3 O3 S
SMILES:c3ccnc(c2cc(C(=O)NNS(c1ccccc1F)(=O)=O)cc(c2)F)c3
InChi:InChI=1S/C18H13F2N3O3S/c19-14-10-12(16-6-3-4-8-21-16)9-13(11-14)18(24)22-23-27(25,26)17-7-2-1-5-15(17)20/h1-11,23H,(H,22,24)
定義日:2018-03-23
最終更新日:2018-07-27
公開日:2018-08-01
識別子（ID）:3-fluoro-N'-[(2-fluorophenyl)sulfonyl]-5-(pyridin-2-yl)benzohydrazide
EKP
EKP
表記:2-{4-[(5-{[(1R)-1-(3-cyclopropylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]phenyl}-2-methylpropanoic acid
組成式:C33 H36 N2 O3
SMILES:C(C)(c2cccc(C1CC1)c2)NC(=O)c3cc4c(cc3)n(c(c4C)C)Cc5ccc(cc5)C(C)(C)C(=O)O
InChi:InChI=1S/C33H36N2O3/c1-20-22(3)35(19-23-9-14-28(15-10-23)33(4,5)32(37)38)30-16-13-27(18-29(20)30)31(36)34-21(2)25-7-6-8-26(17-25)24-11-12-24/h6-10,13-18,21,24H,11-12,19H2,1-5H3,(H,34,36)(H,37,38)/t21-/m1/s1
定義日:2018-01-18
最終更新日:2018-07-27
公開日:2018-08-01
識別子（ID）:2-{4-[(5-{[(1R)-1-(3-cyclopropylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]phenyl}-2-methylpropanoic acid
EKS
EKS
表記:2-{3-[(5-{[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]phenoxy}-2-methylpropanoic acid
組成式:C34 H40 N2 O4
SMILES:Cc3c2c(ccc(C(=O)NC(c1ccc(cc1)C(C)(C)C)C)c2)n(c3C)Cc4cccc(c4)OC(C(O)=O)(C)C
InChi:InChI=1S/C34H40N2O4/c1-21-23(3)36(20-24-10-9-11-28(18-24)40-34(7,8)32(38)39)30-17-14-26(19-29(21)30)31(37)35-22(2)25-12-15-27(16-13-25)33(4,5)6/h9-19,22H,20H2,1-8H3,(H,35,37)(H,38,39)/t22-/m0/s1
定義日:2018-01-18
最終更新日:2018-07-27
公開日:2018-08-01
識別子（ID）:2-{3-[(5-{[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]phenoxy}-2-methylpropanoic acid
EO1
EO1
表記:7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(1-methyl-1H-indazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine
組成式:C25 H23 N7 O2
SMILES:c6(c(c1c(OC)cc5c(c1)nc2c5c(nc(n2)C)Nc4c3c(cccc3)n(C)n4)c(C)no6)C
InChi:InChI=1S/C25H23N7O2/c1-12-21(13(2)34-31-12)17-10-18-16(11-20(17)33-5)22-24(28-18)26-14(3)27-25(22)29-23-15-8-6-7-9-19(15)32(4)30-23/h6-11H,1-5H3,(H2,26,27,28,29,30)
定義日:2018-01-24
最終更新日:2018-07-27
公開日:2018-08-01
識別子（ID）:7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(1-methyl-1H-indazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine
EO4
EO4
表記:N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine
組成式:C24 H25 N7 O2
SMILES:c1(c(C)noc1C)c2cc6c(cc2OC)c5c(nc(nc5Nc3n(nc(c3)C4CC4)C)C)n6
InChi:InChI=1S/C24H25N7O2/c1-11-21(12(2)33-30-11)16-8-18-15(9-19(16)32-5)22-23(27-18)25-13(3)26-24(22)28-20-10-17(14-6-7-14)29-31(20)4/h8-10,14H,6-7H2,1-5H3,(H2,25,26,27,28)
定義日:2018-01-24
最終更新日:2018-07-27
公開日:2018-08-01
識別子（ID）:N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine

224004

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