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8L0
8L0
表記:(2S)-2-[(3-chlorophenyl)methylcarbamoylamino]-4-methyl-N-oxidanyl-pentanamide
組成式:C14 H20 Cl N3 O3
SMILES:CC(C)C[CH](NC(=O)NCc1cccc(Cl)c1)C(=O)NO
InChi:InChI=1S/C14H20ClN3O3/c1-9(2)6-12(13(19)18-21)17-14(20)16-8-10-4-3-5-11(15)7-10/h3-5,7,9,12,21H,6,8H2,1-2H3,(H,18,19)(H2,16,17,20)/t12-/m0/s1
定義日:2017-07-27
最終更新日:2018-07-27
公開日:2018-08-01
識別子（ID）:(2~{S})-2-[(3-chlorophenyl)methylcarbamoylamino]-4-methyl-~{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
B1B
B1B
表記:(2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-4-methyl-N-oxidanyl-pentanamide
組成式:C14 H20 Cl N3 O3
SMILES:CC(C)C[CH](NC(=O)NCc1ccccc1Cl)C(=O)NO
InChi:InChI=1S/C14H20ClN3O3/c1-9(2)7-12(13(19)18-21)17-14(20)16-8-10-5-3-4-6-11(10)15/h3-6,9,12,21H,7-8H2,1-2H3,(H,18,19)(H2,16,17,20)/t12-/m0/s1
定義日:2017-07-26
最終更新日:2018-07-27
公開日:2018-08-01
識別子（ID）:(2~{S})-2-[(2-chlorophenyl)methylcarbamoylamino]-4-methyl-~{N}-oxidanyl-pentanamide
B4J
B4J
表記:3,4-dimethoxy-N-({3-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl}methyl)benzamide
組成式:C24 H26 N4 O4 S
SMILES:c1(cc(ccc1OC)C(NCc2cccc(c2)C(Nc4nc3CCN(Cc3s4)C)=O)=O)OC
InChi:InChI=1S/C24H26N4O4S/c1-28-10-9-18-21(14-28)33-24(26-18)27-23(30)16-6-4-5-15(11-16)13-25-22(29)17-7-8-19(31-2)20(12-17)32-3/h4-8,11-12H,9-10,13-14H2,1-3H3,(H,25,29)(H,26,27,30)
定義日:2017-08-01
最終更新日:2018-07-27
公開日:2018-08-01
識別子（ID）:3,4-dimethoxy-N-({3-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl}methyl)benzamide
B4V
B4V
表記:1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-({3-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl}methyl)-1H-1,2,3-triazole-4-carboxamide
組成式:C21 H22 N10 O3 S
SMILES:c15CN(CCc1nc(NC(c4cccc(CNC(c2c(C)n(nn2)c3nonc3N)=O)c4)=O)s5)C
InChi:InChI=1S/C21H22N10O3S/c1-11-16(26-29-31(11)18-17(22)27-34-28-18)20(33)23-9-12-4-3-5-13(8-12)19(32)25-21-24-14-6-7-30(2)10-15(14)35-21/h3-5,8H,6-7,9-10H2,1-2H3,(H2,22,27)(H,23,33)(H,24,25,32)
定義日:2017-08-01
最終更新日:2018-07-27
公開日:2018-08-01
識別子（ID）:1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-({3-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl}methyl)-1H-1,2,3-triazole-4-carboxamide
B4Y
B4Y
表記:(2R)-N-(3-cyanophenyl)-2-(3-{[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl}phenyl)pyrrolidine-1-carboxamide
組成式:C28 H30 N6 O2 S
SMILES:n1c5c(sc1NC(c4cccc(C2CCCN2C(Nc3cc(C#N)ccc3)=O)c4)=O)CC(CC5)N(C)C
InChi:InChI=1S/C28H30N6O2S/c1-33(2)22-11-12-23-25(16-22)37-27(31-23)32-26(35)20-8-4-7-19(15-20)24-10-5-13-34(24)28(36)30-21-9-3-6-18(14-21)17-29/h3-4,6-9,14-15,22,24H,5,10-13,16H2,1-2H3,(H,30,36)(H,31,32,35)/t22-,24+/m0/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-{[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl}phenyl)pyrrolidine-1-carboxamide
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
6JC
6JC
表記:5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
組成式:C12 H11 N3 O
SMILES:c1(cc2ccnc2nc1)c3c(noc3C)C
InChi:InChI=1S/C12H11N3O/c1-7-11(8(2)16-15-7)10-5-9-3-4-13-12(9)14-6-10/h3-6H,1-2H3,(H,13,14)
定義日:2016-04-14
最終更新日:2018-07-27
公開日:2018-08-01
識別子（ID）:5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
6JE
6JE
表記:2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-(4-hydroxyphenyl)acetamide
組成式:C25 H22 Cl N5 O2 S
SMILES:Cc4nnc5C(CC(=O)Nc1ccc(O)cc1)N=C(c2ccc(Cl)cc2)c3c(C)c(C)sc3n45
InChi:InChI=1S/C25H22ClN5O2S/c1-13-14(2)34-25-22(13)23(16-4-6-17(26)7-5-16)28-20(24-30-29-15(3)31(24)25)12-21(33)27-18-8-10-19(32)11-9-18/h4-11,20,32H,12H2,1-3H3,(H,27,33)/t20-/m0/s1
定義日:2016-04-14
最終更新日:2018-07-27
公開日:2018-08-01
識別子（ID）:2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-(4-hydroxyphenyl)acetamide
6JF
6JF
表記:4-{6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-(pyridin-2-yl)ethyl]-1H-pyrrolo[3,2-b]pyridin-3-yl}benzoic acid
組成式:C26 H22 N4 O3
SMILES:c1(C)onc(C)c1c5cnc3c(n(C(c2ccccn2)C)cc3c4ccc(cc4)C(O)=O)c5
InChi:InChI=1S/C26H22N4O3/c1-15-24(17(3)33-29-15)20-12-23-25(28-13-20)21(18-7-9-19(10-8-18)26(31)32)14-30(23)16(2)22-6-4-5-11-27-22/h4-14,16H,1-3H3,(H,31,32)/t16-/m0/s1
定義日:2016-04-14
最終更新日:2018-07-27
公開日:2018-08-01
識別子（ID）:4-{6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-(pyridin-2-yl)ethyl]-1H-pyrrolo[3,2-b]pyridin-3-yl}benzoic acid
K5A
K5A
表記:4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzene-1-sulfonamide
組成式:C27 H28 N6 O3 S2
SMILES:Cc1c(c(cc(c1)C#N)C)Oc3c2c(ccs2)nc(n3)NC4CCN(CC4)Cc5ccc(cc5)S(N)(=O)=O
InChi:InChI=1S/C27H28N6O3S2/c1-17-13-20(15-28)14-18(2)24(17)36-26-25-23(9-12-37-25)31-27(32-26)30-21-7-10-33(11-8-21)16-19-3-5-22(6-4-19)38(29,34)35/h3-6,9,12-14,21H,7-8,10-11,16H2,1-2H3,(H2,29,34,35)(H,30,31,32)
定義日:2018-01-03
最終更新日:2018-07-27
公開日:2018-08-01
識別子（ID）:4-[(4-{[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzene-1-sulfonamide
K5C
K5C
表記:4-({4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]piperidin-1-yl}methyl)benzene-1-sulfonamide
組成式:C29 H30 N6 O3 S2
SMILES:Cc1cc(C=CC#N)cc(C)c1Oc3c2c(ccs2)nc(n3)NC5CCN(Cc4ccc(cc4)S(N)(=O)=O)CC5
InChi:InChI=1S/C29H30N6O3S2/c1-19-16-22(4-3-12-30)17-20(2)26(19)38-28-27-25(11-15-39-27)33-29(34-28)32-23-9-13-35(14-10-23)18-21-5-7-24(8-6-21)40(31,36)37/h3-8,11,15-17,23H,9-10,13-14,18H2,1-2H3,(H2,31,36,37)(H,32,33,34)/b4-3+
定義日:2018-01-03
最終更新日:2018-07-27
公開日:2018-08-01
識別子（ID）:4-({4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]piperidin-1-yl}methyl)benzene-1-sulfonamide
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
CQM
CQM
表記:Citramalyl-CoA
組成式:C26 H42 N7 O20 P3 S
SMILES:C(C(SCCNC(CCNC(C(C(COP(OP(=O)(O)OCC1OC(C(C1OP(O)(O)=O)O)n2cnc3c2ncnc3N)(O)=O)(C)C)O)=O)=O)=O)C(C(O)=O)(C)O
InChi:InChI=1S/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t13-,17-,18-,19+,23-,26+/m1/s1
定義日:2017-09-29
最終更新日:2018-07-27
公開日:2018-08-01
識別子（ID）:(3R,5R,9R,21S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9,21-tetrahydroxy-8,8,21-trimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphadocosan-22-oic acid 3,5-dioxide (non-preferred name)
8LO
8LO
表記:(2R)-2-[(2,6-diethylphenyl)carbamoylamino]-4-methyl-N-oxidanyl-pentanamide
組成式:C17 H27 N3 O3
SMILES:CCc1cccc(CC)c1NC(=O)N[CH](CC(C)C)C(=O)NO
InChi:InChI=1S/C17H27N3O3/c1-5-12-8-7-9-13(6-2)15(12)19-17(22)18-14(10-11(3)4)16(21)20-23/h7-9,11,14,23H,5-6,10H2,1-4H3,(H,20,21)(H2,18,19,22)/t14-/m1/s1
定義日:2017-08-02
最終更新日:2018-07-27
公開日:2018-08-01
識別子（ID）:(2~{R})-2-[(2,6-diethylphenyl)carbamoylamino]-4-methyl-~{N}-oxidanyl-pentanamide
8RR
8RR
表記:2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-selenazol-5-yl]methylsulfanyl]phenoxy]ethanoic acid
組成式:C21 H18 F3 N O3 S Se
SMILES:Cc1cc(SCc2[se]c(nc2C)c3ccc(cc3)C(F)(F)F)ccc1OCC(O)=O
InChi:InChI=1S/C21H18F3NO3SSe/c1-12-9-16(7-8-17(12)28-10-19(26)27)29-11-18-13(2)25-20(30-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27)
定義日:2017-09-01
最終更新日:2018-07-27
公開日:2018-08-01
識別子（ID）:2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-selenazol-5-yl]methylsulfanyl]phenoxy]ethanoic acid
8V0
8V0
表記:(2~{S})-2-(3-azanylpropanoylamino)-3-(1~{H}-imidazol-4-yl)propanoic acid
組成式:C9 H14 N4 O3
SMILES:NCCC(=O)N[CH](Cc1c[nH]cn1)C(O)=O
InChi:InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
定義日:2017-09-28
最終更新日:2018-07-27
公開日:2018-08-01
識別子（ID）:(2~{S})-2-(3-azanylpropanoylamino)-3-(1~{H}-imidazol-4-yl)propanoic acid
8V3
8V3
表記:(2~{S})-2-(3-azanylpropanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid
組成式:C10 H16 N4 O3
SMILES:Cn1cncc1C[CH](NC(=O)CCN)C(O)=O
InChi:InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1
定義日:2017-09-28
最終更新日:2018-07-27
公開日:2018-08-01
識別子（ID）:(2~{S})-2-(3-azanylpropanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid
AQG
AQG
表記:4-{[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino}-N,N-diethylbenzamide
組成式:C23 H30 N6 O2
SMILES:c12nc(nc(c1ncn2)OCC3CCCCC3)Nc4ccc(cc4)C(N(CC)CC)=O
InChi:InChI=1S/C23H30N6O2/c1-3-29(4-2)22(30)17-10-12-18(13-11-17)26-23-27-20-19(24-15-25-20)21(28-23)31-14-16-8-6-5-7-9-16/h10-13,15-16H,3-9,14H2,1-2H3,(H2,24,25,26,27,28)
定義日:2017-07-23
最終更新日:2018-07-27
公開日:2018-08-01
識別子（ID）:4-{[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino}-N,N-diethylbenzamide
AYN
AYN
表記:1-[3-(trifluoromethyl)phenyl]indole-2-carboxamide
組成式:C16 H11 F3 N2 O
SMILES:NC(=O)c1cc2ccccc2n1c3cccc(c3)C(F)(F)F
InChi:InChI=1S/C16H11F3N2O/c17-16(18,19)11-5-3-6-12(9-11)21-13-7-2-1-4-10(13)8-14(21)15(20)22/h1-9H,(H2,20,22)
定義日:2017-08-31
最終更新日:2018-07-27
公開日:2018-08-01
識別子（ID）:1-[3-(trifluoromethyl)phenyl]indole-2-carboxamide
E8C
E8C
表記:(2R)-2-[[2,4-bis(fluoranyl)phenyl]methylcarbamoylamino]-4-methyl-N-oxidanyl-pentanamide
組成式:C14 H19 F2 N3 O3
SMILES:CC(C)C[CH](NC(=O)NCc1ccc(F)cc1F)C(=O)NO
InChi:InChI=1S/C14H19F2N3O3/c1-8(2)5-12(13(20)19-22)18-14(21)17-7-9-3-4-10(15)6-11(9)16/h3-4,6,8,12,22H,5,7H2,1-2H3,(H,19,20)(H2,17,18,21)/t12-/m1/s1
定義日:2017-07-26
最終更新日:2018-07-27
公開日:2018-08-01
識別子（ID）:(2~{R})-2-[[2,4-bis(fluoranyl)phenyl]methylcarbamoylamino]-4-methyl-~{N}-oxidanyl-pentanamide
E8F
E8F
表記:(2S)-2-[(3,4-dimethylphenyl)methylcarbamoylamino]-4-methyl-N-oxidanyl-pentanamide
組成式:C16 H25 N3 O3
SMILES:CC(C)C[CH](NC(=O)NCc1ccc(C)c(C)c1)C(=O)NO
InChi:InChI=1S/C16H25N3O3/c1-10(2)7-14(15(20)19-22)18-16(21)17-9-13-6-5-11(3)12(4)8-13/h5-6,8,10,14,22H,7,9H2,1-4H3,(H,19,20)(H2,17,18,21)/t14-/m0/s1
定義日:2017-07-27
最終更新日:2018-07-27
公開日:2018-08-01
識別子（ID）:(2~{S})-2-[(3,4-dimethylphenyl)methylcarbamoylamino]-4-methyl-~{N}-oxidanyl-pentanamide
E8G
E8G
表記:(2S)-2-[(2,3-dimethylphenyl)methylcarbamoylamino]-4-methyl-N-oxidanyl-pentanamide
組成式:C16 H25 N3 O3
SMILES:CC(C)C[CH](NC(=O)NCc1cccc(C)c1C)C(=O)NO
InChi:InChI=1S/C16H25N3O3/c1-10(2)8-14(15(20)19-22)18-16(21)17-9-13-7-5-6-11(3)12(13)4/h5-7,10,14,22H,8-9H2,1-4H3,(H,19,20)(H2,17,18,21)/t14-/m0/s1
定義日:2017-07-27
最終更新日:2018-07-27
公開日:2018-08-01
識別子（ID）:(2~{S})-2-[(2,3-dimethylphenyl)methylcarbamoylamino]-4-methyl-~{N}-oxidanyl-pentanamide
E8R
E8R
表記:(2R)-2-[(3,4-dimethylphenyl)methylcarbamoylamino]-4-methyl-N-oxidanyl-pentanamide
組成式:C16 H25 N3 O3
SMILES:CC(C)C[CH](NC(=O)NCc1ccc(C)c(C)c1)C(=O)NO
InChi:InChI=1S/C16H25N3O3/c1-10(2)7-14(15(20)19-22)18-16(21)17-9-13-6-5-11(3)12(4)8-13/h5-6,8,10,14,22H,7,9H2,1-4H3,(H,19,20)(H2,17,18,21)/t14-/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）:(2~{R})-2-[(3,4-dimethylphenyl)methylcarbamoylamino]-4-methyl-~{N}-oxidanyl-pentanamide

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件を2024-10-02に公開中

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