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DJY
DJY
表記:3-{2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl}-6-[(cyclopropylmethyl)carbamoyl]pyridine-2-carboxylic acid
組成式:C28 H27 N5 O5
SMILES:COc1cc(c(cc1[C@H]=C)C(=O)Nc2ccc(C(=N)N)cc2)c4ccc(C(=O)NCC3CC3)nc4C(O)=O
InChi:InChI=1S/C28H27N5O5/c1-3-16-12-21(26(34)32-18-8-6-17(7-9-18)25(29)30)20(13-23(16)38-2)19-10-11-22(33-24(19)28(36)37)27(35)31-14-15-4-5-15/h3,6-13,15H,1,4-5,14H2,2H3,(H3,29,30)(H,31,35)(H,32,34)(H,36,37)
定義日:2017-10-30
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:3-{2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl}-6-[(cyclopropylmethyl)carbamoyl]pyridine-2-carboxylic acid
DN7
DN7
表記:4-[(pyridin-2-yl)oxy]benzoic acid
組成式:C12 H9 N O3
SMILES:c1cc(ccc1C(O)=O)Oc2ccccn2
InChi:InChI=1S/C12H9NO3/c14-12(15)9-4-6-10(7-5-9)16-11-3-1-2-8-13-11/h1-8H,(H,14,15)
定義日:2017-10-31
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:4-[(pyridin-2-yl)oxy]benzoic acid
T61
T61
表記:3-benzamido-4-chloranyl-~{N}-oxidanyl-benzamide
組成式:C14 H11 Cl N2 O3
SMILES:ONC(=O)c1ccc(Cl)c(NC(=O)c2ccccc2)c1
InChi:InChI=1S/C14H11ClN2O3/c15-11-7-6-10(14(19)17-20)8-12(11)16-13(18)9-4-2-1-3-5-9/h1-8,20H,(H,16,18)(H,17,19)
定義日:2018-10-04
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:3-benzamido-4-chloranyl-~{N}-oxidanyl-benzamide
T86
T86
表記:3-[(2,4-dichlorophenyl)carbonylamino]-4-methoxy-~{N}-oxidanyl-benzamide
組成式:C15 H12 Cl2 N2 O4
SMILES:COc1ccc(cc1NC(=O)c2ccc(Cl)cc2Cl)C(=O)NO
InChi:InChI=1S/C15H12Cl2N2O4/c1-23-13-5-2-8(14(20)19-22)6-12(13)18-15(21)10-4-3-9(16)7-11(10)17/h2-7,22H,1H3,(H,18,21)(H,19,20)
定義日:2018-10-08
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:3-[(2,4-dichlorophenyl)carbonylamino]-4-methoxy-~{N}-oxidanyl-benzamide
E5H
E5H
表記:2-(4-phenylphenoxy)-~{N}-(3-piperidin-1-ylpropyl)ethanamide
組成式:C22 H28 N2 O2
SMILES:O=C(COc1ccc(cc1)c2ccccc2)NCCCN3CCCCC3
InChi:InChI=1S/C22H28N2O2/c25-22(23-14-7-17-24-15-5-2-6-16-24)18-26-21-12-10-20(11-13-21)19-8-3-1-4-9-19/h1,3-4,8-13H,2,5-7,14-18H2,(H,23,25)
定義日:2018-02-20
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:2-(4-phenylphenoxy)-~{N}-(3-piperidin-1-ylpropyl)ethanamide
E5K
E5K
表記:1-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-[4-(4-methoxyphenyl)phenoxy]ethanone
組成式:C26 H35 N3 O3
SMILES:CCN1CCN(CC1)C2CCN(CC2)C(=O)COc3ccc(cc3)c4ccc(OC)cc4
InChi:InChI=1S/C26H35N3O3/c1-3-27-16-18-28(19-17-27)23-12-14-29(15-13-23)26(30)20-32-25-10-6-22(7-11-25)21-4-8-24(31-2)9-5-21/h4-11,23H,3,12-20H2,1-2H3
定義日:2018-02-20
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:1-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-[4-(4-methoxyphenyl)phenoxy]ethanone
RY
RY
表記:5'-3,6-dihydrocytidylic acid
組成式:C9 H16 N3 O8 P
SMILES:P(O)(OCC1OC(C(C1O)O)N2CC=C(NC2=O)N)(O)=O
InChi:InChI=1S/C9H16N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1,4,6-8,13-14H,2-3,10H2,(H,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
定義日:2018-09-06
最終更新日:2018-10-26
公開日:2018-10-31
識別子（ID）:5'-3,6-dihydrocytidylic acid
BGH
BGH
表記:[(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-7-ethanoyl-6-oxidanylidene-1,8-dihydropurin-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
組成式:C13 H20 N5 O9 P
SMILES:CO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2CN(C(C)=O)C3=C2N=C(N)NC3=O
InChi:InChI=1S/C13H20N5O9P/c1-5(19)17-4-18(10-7(17)11(21)16-13(14)15-10)12-9(25-2)8(20)6(27-12)3-26-28(22,23)24/h6,8-9,12,20H,3-4H2,1-2H3,(H2,22,23,24)(H3,14,15,16,21)/t6-,8-,9-,12-/m1/s1
定義日:2017-10-04
最終更新日:2018-10-20
公開日:2018-01-24
識別子（ID）:[(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-7-ethanoyl-6-oxidanylidene-1,8-dihydropurin-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
G8H
G8H
表記:2-naphthalen-2-yl-~{N}-pyridin-2-yl-ethanamide
組成式:C17 H14 N2 O
SMILES:O=C(Cc1ccc2ccccc2c1)Nc3ccccn3
InChi:InChI=1S/C17H14N2O/c20-17(19-16-7-3-4-10-18-16)12-13-8-9-14-5-1-2-6-15(14)11-13/h1-11H,12H2,(H,18,19,20)
定義日:2018-09-06
最終更新日:2018-10-19
公開日:2018-10-24
識別子（ID）:2-naphthalen-2-yl-~{N}-pyridin-2-yl-ethanamide
FYW
FYW
表記:6-[(3~{R})-3-oxidanylpyrrolidin-1-yl]-5-pyrimidin-5-yl-~{N}-[4-(trifluoromethyloxy)phenyl]pyridine-3-carboxamide
組成式:C21 H18 F3 N5 O3
SMILES:O[CH]1CCN(C1)c2ncc(cc2c3cncnc3)C(=O)Nc4ccc(OC(F)(F)F)cc4
InChi:InChI=1S/C21H18F3N5O3/c22-21(23,24)32-17-3-1-15(2-4-17)28-20(31)13-7-18(14-8-25-12-26-9-14)19(27-10-13)29-6-5-16(30)11-29/h1-4,7-10,12,16,30H,5-6,11H2,(H,28,31)/t16-/m1/s1
定義日:2018-08-17
最終更新日:2018-10-19
公開日:2018-10-24
識別子（ID）:6-[(3~{R})-3-oxidanylpyrrolidin-1-yl]-5-pyrimidin-5-yl-~{N}-[4-(trifluoromethyloxy)phenyl]pyridine-3-carboxamide
F9S
F9S
表記:1-[4-hydroxy-3-(hydroxymethyl)phenyl]-2-{[6-(4-phenylbutoxy)hexyl]amino}ethan-1-one
組成式:C25 H35 N O4
SMILES:c1c(cccc1)CCCCOCCCCCCNCC(=O)c2cc(c(cc2)O)CO
InChi:InChI=1S/C25H35NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,26-28H,1-2,6-9,12,15-17,19-20H2
定義日:2018-03-22
最終更新日:2018-10-19
公開日:2018-10-24
識別子（ID）:1-[4-hydroxy-3-(hydroxymethyl)phenyl]-2-{[6-(4-phenylbutoxy)hexyl]amino}ethan-1-one
9U5
9U5
表記:4-[2-(4,4-dimethyl-1-propan-2-yl-quinolin-6-yl)ethynyl]benzoic acid
組成式:C23 H23 N O2
SMILES:CC(C)N1C=CC(C)(C)c2cc(ccc12)C#Cc3ccc(cc3)C(O)=O
InChi:InChI=1S/C23H23NO2/c1-16(2)24-14-13-23(3,4)20-15-18(9-12-21(20)24)6-5-17-7-10-19(11-8-17)22(25)26/h7-16H,1-4H3,(H,25,26)
定義日:2017-07-12
最終更新日:2018-10-19
公開日:2018-10-24
識別子（ID）:4-[2-(4,4-dimethyl-1-propan-2-yl-quinolin-6-yl)ethynyl]benzoic acid
9WP
9WP
表記:4-[(azepan-1-yl)methyl]-5-hydroxy-2-methyl-N-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide
組成式:C24 H25 F3 N2 O3
SMILES:c1cc(O)c(c2c(c(oc12)C)C(Nc3ccc(cc3)C(F)(F)F)=O)CN4CCCCCC4
InChi:InChI=1S/C24H25F3N2O3/c1-15-21(23(31)28-17-8-6-16(7-9-17)24(25,26)27)22-18(19(30)10-11-20(22)32-15)14-29-12-4-2-3-5-13-29/h6-11,30H,2-5,12-14H2,1H3,(H,28,31)
定義日:2017-06-20
最終更新日:2018-10-19
公開日:2018-10-24
識別子（ID）:4-[(azepan-1-yl)methyl]-5-hydroxy-2-methyl-N-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxamide
A4R
A4R
表記:N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl}-1-(thiophen-2-yl)propyl]cyclopentanecarboxamide
組成式:C26 H39 N5 O S
SMILES:Cc1nnc(n1C2CC3CCC(C2)N3CCC(NC(=O)C4CCCC4)c5cccs5)C(C)C
InChi:InChI=1S/C26H39N5OS/c1-17(2)25-29-28-18(3)31(25)22-15-20-10-11-21(16-22)30(20)13-12-23(24-9-6-14-33-24)27-26(32)19-7-4-5-8-19/h6,9,14,17,19-23H,4-5,7-8,10-13,15-16H2,1-3H3,(H,27,32)/t20-,21+,22-,23-/m0/s1
定義日:2018-09-19
最終更新日:2018-10-19
公開日:2018-10-24
識別子（ID）:N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl}-1-(thiophen-2-yl)propyl]cyclopentanecarboxamide
94U
94U
表記:N-[4-(diethylamino)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide
組成式:C16 H18 N4 O S
SMILES:c2(C(Nc1ccc(N(CC)CC)cc1)=O)nc3c(c2)scn3
InChi:InChI=1S/C16H18N4OS/c1-3-20(4-2)12-7-5-11(6-8-12)18-16(21)13-9-14-15(19-13)17-10-22-14/h5-10,19H,3-4H2,1-2H3,(H,18,21)
定義日:2017-12-19
最終更新日:2018-10-19
公開日:2018-10-24
識別子（ID）:N-[4-(diethylamino)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide
A4X
A4X
表記:4,4-difluoro-N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl}-1-(thiophen-3-yl)propyl]cyclohexane-1-carboxamide
組成式:C27 H39 F2 N5 O S
SMILES:c1(C(C)C)n(c(C)nn1)C2CC5CCC(C2)N5CCC(NC(C3CCC(F)(F)CC3)=O)c4ccsc4
InChi:InChI=1S/C27H39F2N5OS/c1-17(2)25-32-31-18(3)34(25)23-14-21-4-5-22(15-23)33(21)12-8-24(20-9-13-36-16-20)30-26(35)19-6-10-27(28,29)11-7-19/h9,13,16-17,19,21-24H,4-8,10-12,14-15H2,1-3H3,(H,30,35)/t21-,22+,23-,24-/m0/s1
定義日:2018-09-19
最終更新日:2018-10-19
公開日:2018-10-24
識別子（ID）:4,4-difluoro-N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl}-1-(thiophen-3-yl)propyl]cyclohexane-1-carboxamide
C0H
C0H
表記:~{N}2-(2-chlorophenyl)-1,3,5-triazine-2,4-diamine
組成式:C9 H8 Cl N5
SMILES:Nc1ncnc(Nc2ccccc2Cl)n1
InChi:InChI=1S/C9H8ClN5/c10-6-3-1-2-4-7(6)14-9-13-5-12-8(11)15-9/h1-5H,(H3,11,12,13,14,15)
定義日:2017-11-03
最終更新日:2018-10-19
公開日:2018-10-24
識別子（ID）:~{N}2-(2-chlorophenyl)-1,3,5-triazine-2,4-diamine
C0Q
C0Q
表記:anilinopyrimidine ligand
組成式:C21 H25 Cl N6 O3
SMILES:CN1C(=O)CCc2cc3Nc4nc(ncc4Cl)N5CCNC[CH]5COCCOc(c3)c12
InChi:InChI=1S/C21H25ClN6O3/c1-27-18(29)3-2-13-8-14-9-17(19(13)27)31-7-6-30-12-15-10-23-4-5-28(15)21-24-11-16(22)20(25-14)26-21/h8-9,11,15,23H,2-7,10,12H2,1H3,(H,24,25,26)/t15-/m1/s1
定義日:2017-11-04
最終更新日:2018-10-19
公開日:2018-10-24
C1W
C1W
表記:2-chloranyl-4-[[5-chloranyl-4-[(4-fluorophenyl)amino]pyrimidin-2-yl]amino]benzoic acid
組成式:C17 H11 Cl2 F N4 O2
SMILES:OC(=O)c1ccc(Nc2ncc(Cl)c(Nc3ccc(F)cc3)n2)cc1Cl
InChi:InChI=1S/C17H11Cl2FN4O2/c18-13-7-11(5-6-12(13)16(25)26)23-17-21-8-14(19)15(24-17)22-10-3-1-9(20)2-4-10/h1-8H,(H,25,26)(H2,21,22,23,24)
定義日:2017-11-04
最終更新日:2018-10-19
公開日:2018-10-24
識別子（ID）:2-chloranyl-4-[[5-chloranyl-4-[(4-fluorophenyl)amino]pyrimidin-2-yl]amino]benzoic acid
JQS
JQS
表記:5-[(Z)-(aminomethylidene)amino]-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxylic acid
組成式:C10 H15 N4 O9 P
SMILES:c2(ncn(C1C(O)C(O)C(COP(O)(O)=O)O1)c2N=[C@H]N)C(O)=O
InChi:InChI=1S/C10H15N4O9P/c11-2-12-8-5(10(17)18)13-3-14(8)9-7(16)6(15)4(23-9)1-22-24(19,20)21/h2-4,6-7,9,15-16H,1H2,(H2,11,12)(H,17,18)(H2,19,20,21)/t4-,6-,7-,9-/m1/s1
定義日:2018-09-17
最終更新日:2018-10-19
公開日:2018-10-24
識別子（ID）:5-[(Z)-(aminomethylidene)amino]-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxylic acid
D3J
D3J
表記:(2R)-5-[(2-chlorophenyl)sulfanyl]-6'-(4-fluorophenoxy)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1H)-one
組成式:C26 H18 Cl F N2 O3 S2
SMILES:c1c(ccc(c1)F)Oc5cccc(C2(CC(=C(C(=O)N2)Sc3c(Cl)cccc3)O)c4ccsc4)n5
InChi:InChI=1S/C26H18ClFN2O3S2/c27-19-4-1-2-5-21(19)35-24-20(31)14-26(30-25(24)32,16-12-13-34-15-16)22-6-3-7-23(29-22)33-18-10-8-17(28)9-11-18/h1-13,15,31H,14H2,(H,30,32)/t26-/m1/s1
定義日:2017-10-17
最終更新日:2018-10-19
公開日:2018-10-24
識別子（ID）:(2R)-5-[(2-chlorophenyl)sulfanyl]-6'-(4-fluorophenoxy)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1H)-one
D3S
D3S
表記:(6S)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(2-hydroxyphenyl)-6-phenyl-5,6-dihydro-2H-pyran-2-one
組成式:C23 H17 Cl O4 S
SMILES:c4ccc(SC=2C(OC(c1ccccc1O)(CC=2O)c3ccccc3)=O)c(c4)Cl
InChi:InChI=1S/C23H17ClO4S/c24-17-11-5-7-13-20(17)29-21-19(26)14-23(28-22(21)27,15-8-2-1-3-9-15)16-10-4-6-12-18(16)25/h1-13,25-26H,14H2/t23-/m0/s1
定義日:2017-10-17
最終更新日:2018-10-19
公開日:2018-10-24
識別子（ID）:(6S)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(2-hydroxyphenyl)-6-phenyl-5,6-dihydro-2H-pyran-2-one
D47
D47
表記:(3S,6S)-3-[(2-chlorophenyl)sulfanyl]-6-{6-[(4-fluorophenyl)amino]pyridin-2-yl}-6-(thiophen-3-yl)piperidine-2,4-dione
組成式:C26 H19 Cl F N3 O2 S2
SMILES:c1(c(cccc1)SC2C(NC(CC2=O)(c3nc(ccc3)Nc4ccc(cc4)F)c5cscc5)=O)Cl
InChi:InChI=1S/C26H19ClFN3O2S2/c27-19-4-1-2-5-21(19)35-24-20(32)14-26(31-25(24)33,16-12-13-34-15-16)22-6-3-7-23(30-22)29-18-10-8-17(28)9-11-18/h1-13,15,24H,14H2,(H,29,30)(H,31,33)/t24-,26-/m0/s1
定義日:2017-10-17
最終更新日:2018-10-19
公開日:2018-10-24
識別子（ID）:(3S,6S)-3-[(2-chlorophenyl)sulfanyl]-6-{6-[(4-fluorophenyl)amino]pyridin-2-yl}-6-(thiophen-3-yl)piperidine-2,4-dione
D4A
D4A
表記:(6R)-3-[(2-chlorophenyl)sulfanyl]-6-{6-[(4-fluorophenyl)amino]pyridin-2-yl}-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2H-pyran-2-one
組成式:C26 H18 Cl F N2 O3 S2
SMILES:c1c(ccc(c1)F)Nc5cccc(C3(c2cscc2)CC(=C(C(=O)O3)Sc4ccccc4Cl)O)n5
InChi:InChI=1S/C26H18ClFN2O3S2/c27-19-4-1-2-5-21(19)35-24-20(31)14-26(33-25(24)32,16-12-13-34-15-16)22-6-3-7-23(30-22)29-18-10-8-17(28)9-11-18/h1-13,15,31H,14H2,(H,29,30)/t26-/m1/s1
定義日:2017-10-17
最終更新日:2018-10-19
公開日:2018-10-24
識別子（ID）:(6R)-3-[(2-chlorophenyl)sulfanyl]-6-{6-[(4-fluorophenyl)amino]pyridin-2-yl}-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2H-pyran-2-one
D4J
D4J
表記:(2S)-5-[(2-chlorophenyl)sulfanyl]-6'-(4-fluorophenoxy)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1H)-one
組成式:C26 H18 Cl F N2 O3 S2
SMILES:c1c(ccc(c1)F)Oc5cccc(C2(CC(=C(C(=O)N2)Sc3c(Cl)cccc3)O)c4cscc4)n5
InChi:InChI=1S/C26H18ClFN2O3S2/c27-19-4-1-2-5-21(19)35-24-20(31)14-26(30-25(24)32,16-12-13-34-15-16)22-6-3-7-23(29-22)33-18-10-8-17(28)9-11-18/h1-13,15,31H,14H2,(H,30,32)/t26-/m0/s1
定義日:2017-10-17
最終更新日:2018-10-19
公開日:2018-10-24
識別子（ID）:(2S)-5-[(2-chlorophenyl)sulfanyl]-6'-(4-fluorophenoxy)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1H)-one

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件を2024-10-30に公開中

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