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X7V
X7V
表記:N-([1,1'-biphenyl]-4-yl)-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]furan-2-carboxamide
組成式:C32 H27 N3 O3
SMILES:c5(C(N(C(=O)c1ccco1)c3ccc(c2ccccc2)cc3)C(NC(C)c4ccccc4)=O)cnccc5
InChi:InChI=1S/C32H27N3O3/c1-23(24-10-4-2-5-11-24)34-31(36)30(27-14-8-20-33-22-27)35(32(37)29-15-9-21-38-29)28-18-16-26(17-19-28)25-12-6-3-7-13-25/h2-23,30H,1H3,(H,34,36)/t23-,30+/m0/s1
定義日:2020-12-03
最終更新日:2020-12-11
公開日:2020-12-16
識別子（ID）:N-([1,1'-biphenyl]-4-yl)-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]furan-2-carboxamide
SZW
SZW
表記:3-[(3~{S})-3-[(7-chloranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)-methyl-amino]piperidin-1-yl]propanenitrile
組成式:C19 H21 Cl N6
SMILES:CN([CH]1CCCN(CCC#N)C1)c2ncnc3[nH]c4cc(Cl)ccc4c23
InChi:InChI=1S/C19H21ClN6/c1-25(14-4-2-8-26(11-14)9-3-7-21)19-17-15-6-5-13(20)10-16(15)24-18(17)22-12-23-19/h5-6,10,12,14H,2-4,8-9,11H2,1H3,(H,22,23,24)/t14-/m0/s1
定義日:2020-12-08
最終更新日:2020-12-11
公開日:2020-12-16
識別子（ID）:3-[(3~{S})-3-[(7-chloranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)-methyl-amino]piperidin-1-yl]propanenitrile
U8G
U8G
表記:(4-{2-[(tert-butoxycarbonyl)amino]-3-methoxy-3-oxopropyl}-1,3-dimethyl-2,3-dihydro-1H-imidazol-2-yl)rhodium
組成式:C14 H23 N3 O4 Rh
SMILES:c1([Rh])n(C)c(c[n+]1C)CC(C(OC)=O)NC(OC(C)(C)C)=O
InChi:InChI=1S/C14H23N3O4.Rh/c1-14(2,3)21-13(19)15-11(12(18)20-6)7-10-8-16(4)9-17(10)5
定義日:2020-05-04
最終更新日:2020-12-11
公開日:2020-12-16
識別子（ID）:(5-{2-[(tert-butoxycarbonyl)amino]-3-methoxy-3-oxopropyl}-1,3-dimethyl-1H-imidazol-3-ium-2-yl)rhodium
WTA
WTA
表記:5'-O-[(S)-ethoxy(hydroxy)phosphoryl]adenosine
組成式:C12 H18 N5 O7 P
SMILES:C1(C(C(O)C(COP(O)(=O)OCC)O1)O)n2c3c(nc2)c(N)ncn3
InChi:InChI=1S/C12H18N5O7P/c1-2-22-25(20,21)23-3-6-8(18)9(19)12(24-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,2-3H2,1H3,(H,20,21)(H2,13,14,15)/t6-,8-,9-,12-/m1/s1
定義日:2020-11-06
最終更新日:2020-12-11
公開日:2020-12-16
識別子（ID）:5'-O-[(S)-ethoxy(hydroxy)phosphoryl]adenosine
VXM
VXM
表記:4-{[(5-fluoro-2-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione
組成式:C15 H11 F N2 O3
SMILES:C1(NC(c2c1cccc2NCc3cc(F)ccc3O)=O)=O
InChi:InChI=1S/C15H11FN2O3/c16-9-4-5-12(19)8(6-9)7-17-11-3-1-2-10-13(11)15(21)18-14(10)20/h1-6,17,19H,7H2,(H,18,20,21)
定義日:2020-09-20
最終更新日:2020-12-11
公開日:2020-12-16
識別子（ID）:4-{[(5-fluoro-2-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione
S9A
S9A
表記:~{N}-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxy-azetidine-1-carboxamide
組成式:C23 H29 N7 O2
SMILES:CC(C)OC1CN(C1)C(=O)NCc2ccc(cc2C)c3ccnc(Nc4cnn(C)c4)n3
InChi:InChI=1S/C23H29N7O2/c1-15(2)32-20-13-30(14-20)23(31)25-10-18-6-5-17(9-16(18)3)21-7-8-24-22(28-21)27-19-11-26-29(4)12-19/h5-9,11-12,15,20H,10,13-14H2,1-4H3,(H,25,31)(H,24,27,28)
定義日:2020-03-06
最終更新日:2020-12-11
公開日:2020-12-16
識別子（ID）:~{N}-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxy-azetidine-1-carboxamide
VXP
VXP
表記:4-{[(3-chloro-5-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione
組成式:C15 H11 Cl N2 O3
SMILES:c1c(cc(O)cc1CNc3cccc2C(NC(=O)c23)=O)Cl
InChi:InChI=1S/C15H11ClN2O3/c16-9-4-8(5-10(19)6-9)7-17-12-3-1-2-11-13(12)15(21)18-14(11)20/h1-6,17,19H,7H2,(H,18,20,21)
定義日:2020-09-20
最終更新日:2020-12-11
公開日:2020-12-16
識別子（ID）:4-{[(3-chloro-5-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione
VXS
VXS
表記:4-{[3-(2-hydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione
組成式:C17 H16 N2 O3
SMILES:C(c1c(cccc1)O)CCNc3cccc2C(=O)NC(c23)=O
InChi:InChI=1S/C17H16N2O3/c20-14-9-2-1-5-11(14)6-4-10-18-13-8-3-7-12-15(13)17(22)19-16(12)21/h1-3,5,7-9,18,20H,4,6,10H2,(H,19,21,22)
定義日:2020-09-20
最終更新日:2020-12-11
公開日:2020-12-16
識別子（ID）:4-{[3-(2-hydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione
VXV
VXV
表記:4-{[3-(3-chloro-5-hydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione
組成式:C17 H15 Cl N2 O3
SMILES:C1(=O)c2c(C(N1)=O)c(ccc2)NCCCc3cc(cc(c3)O)Cl
InChi:InChI=1S/C17H15ClN2O3/c18-11-7-10(8-12(21)9-11)3-2-6-19-14-5-1-4-13-15(14)17(23)20-16(13)22/h1,4-5,7-9,19,21H,2-3,6H2,(H,20,22,23)
定義日:2020-09-20
最終更新日:2020-12-11
公開日:2020-12-16
識別子（ID）:4-{[3-(3-chloro-5-hydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione
NEK
NEK
表記:3-[(~{E})-(4-hydroxyphenyl)methylideneamino]oxypropanoic acid
組成式:C10 H11 N O4
SMILES:OC(=O)CCON=Cc1ccc(O)cc1
InChi:InChI=1S/C10H11NO4/c12-9-3-1-8(2-4-9)7-11-15-6-5-10(13)14/h1-4,7,12H,5-6H2,(H,13,14)/b11-7+
定義日:2019-11-26
最終更新日:2020-12-11
公開日:2020-12-16
識別子（ID）:3-[(~{E})-(4-hydroxyphenyl)methylideneamino]oxypropanoic acid
RY8
RY8
表記:N-(2,3-dimethyl-5-sulfamoylphenyl)-4-(2-methylthiazol-4-yl)benzamide
組成式:C19 H19 N3 O3 S2
SMILES:Cc1scc(n1)c2ccc(cc2)C(=O)Nc3cc(cc(C)c3C)[S](N)(=O)=O
InChi:InChI=1S/C19H19N3O3S2/c1-11-8-16(27(20,24)25)9-17(12(11)2)22-19(23)15-6-4-14(5-7-15)18-10-26-13(3)21-18/h4-10H,1-3H3,(H,22,23)(H2,20,24,25)
定義日:2020-11-02
最終更新日:2020-12-11
公開日:2020-12-16
識別子（ID）:~{N}-(2,3-dimethyl-5-sulfamoyl-phenyl)-4-(2-methyl-1,3-thiazol-4-yl)benzamide
RYE
RYE
表記:hydrolyzed ceftazidime
組成式:C22 H25 N6 O8 S2
SMILES:CC(C)(ON=C(C(=O)N[CH]([CH]1NC(=C(CS1)C[n+]2ccccc2)C(O)=O)C(O)=O)c3csc(N)n3)C(O)=O
InChi:InChI=1S/C22H24N6O8S2/c1-22(2,20(34)35)36-27-14(12-10-38-21(23)24-12)16(29)25-15(19(32)33)17-26-13(18(30)31)11(9-37-17)8-28-6-4-3-5-7-28/h3-7,10,15,17,26H,8-9H2,1-2H3,(H5-,23,24,25,29,30,31,32,33,34,35)/p+1/b27-14-/t15-,17+/m0/s1
別名:(2R)-2-[(1R)-1-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-(2-methyl-1-oxidanyl-1-oxidanylidene-propan-2-yl)oxyimino-ethanoyl]amino]-2-oxidanyl-2-oxidanylidene-ethyl]-5-(pyridin-1-ium-1-ylmethyl)-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
定義日:2020-11-03
最終更新日:2020-12-11
公開日:2020-12-16
識別子（ID）:(2~{R})-2-[(1~{R})-1-[[(2~{Z})-2-(2-azanyl-1,3-thiazol-4-yl)-2-(2-methyl-1-oxidanyl-1-oxidanylidene-propan-2-yl)oxyimino-ethanoyl]amino]-2-oxidanyl-2-oxidanylidene-ethyl]-5-(pyridin-1-ium-1-ylmethyl)-3,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid
L2Z
L2Z
表記:~{N}-[2-methoxy-5-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonyl)phenyl]-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide
組成式:C23 H27 N3 O6 S
SMILES:COc1ccc(cc1NC(=O)c2[nH]c(C)c3C(=O)CCCCc23)[S](=O)(=O)N4CC5(COC5)C4
InChi:InChI=1S/C23H27N3O6S/c1-14-20-16(5-3-4-6-18(20)27)21(24-14)22(28)25-17-9-15(7-8-19(17)31-2)33(29,30)26-10-23(11-26)12-32-13-23/h7-9,24H,3-6,10-13H2,1-2H3,(H,25,28)
定義日:2019-07-17
最終更新日:2020-12-11
公開日:2020-12-16
識別子（ID）:~{N}-[2-methoxy-5-(2-oxa-6-azaspiro[3.3]heptan-6-ylsulfonyl)phenyl]-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide
R9Q
R9Q
表記:3-[(2~{R})-4-methyl-5-oxidanylidene-2,3-dihydro-1,4-benzoxazepin-2-yl]benzenecarbonitrile
組成式:C17 H14 N2 O2
SMILES:CN1C[CH](Oc2ccccc2C1=O)c3cccc(c3)C#N
InChi:InChI=1S/C17H14N2O2/c1-19-11-16(13-6-4-5-12(9-13)10-18)21-15-8-3-2-7-14(15)17(19)20/h2-9,16H,11H2,1H3/t16-/m0/s1
定義日:2020-09-21
最終更新日:2020-12-11
公開日:2020-12-16
識別子（ID）:3-[(2~{R})-4-methyl-5-oxidanylidene-2,3-dihydro-1,4-benzoxazepin-2-yl]benzenecarbonitrile
SQ8
SQ8
表記:1-[(5-azanyl-1,3-dioxan-2-yl)methyl]-3-[2-chloranyl-4-(3-fluoranylpyridin-2-yl)phenyl]-7-(methylamino)-1,6-naphthyridin-2-one
組成式:C25 H23 Cl F N5 O3
SMILES:CNc1cc2N(C[CH]3OC[CH](N)CO3)C(=O)C(=Cc2cn1)c4ccc(cc4Cl)c5ncccc5F
InChi:InChI=1S/C25H23ClFN5O3/c1-29-22-9-21-15(10-31-22)7-18(25(33)32(21)11-23-34-12-16(28)13-35-23)17-5-4-14(8-19(17)26)24-20(27)3-2-6-30-24/h2-10,16,23H,11-13,28H2,1H3,(H,29,31)/t16-,23-
定義日:2020-11-30
最終更新日:2020-12-11
公開日:2020-12-16
識別子（ID）:1-[(5-azanyl-1,3-dioxan-2-yl)methyl]-3-[2-chloranyl-4-(3-fluoranylpyridin-2-yl)phenyl]-7-(methylamino)-1,6-naphthyridin-2-one
SQB
SQB
表記:8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(3-methoxy-6-methyl-pyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
組成式:C26 H27 Cl N6 O4
SMILES:CNc1ncc2C=C(C(=O)N(C[CH]3OC[CH](N)CO3)c2n1)c4ccc(cc4Cl)c5nc(C)ccc5OC
InChi:InChI=1S/C26H27ClN6O4/c1-14-4-7-21(35-3)23(31-14)15-5-6-18(20(27)9-15)19-8-16-10-30-26(29-2)32-24(16)33(25(19)34)11-22-36-12-17(28)13-37-22/h4-10,17,22H,11-13,28H2,1-3H3,(H,29,30,32)/t17-,22-
定義日:2020-11-30
最終更新日:2020-12-11
公開日:2020-12-16
識別子（ID）:8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(3-methoxy-6-methyl-pyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
SQE
SQE
表記:8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[4-[6-[bis(fluoranyl)methyl]pyridin-2-yl]-2-chloranyl-phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
組成式:C25 H23 Cl F2 N6 O3
SMILES:CNc1ncc2C=C(C(=O)N(C[CH]3OC[CH](N)CO3)c2n1)c4ccc(cc4Cl)c5cccc(n5)C(F)F
InChi:InChI=1S/C25H23ClF2N6O3/c1-30-25-31-9-14-7-17(24(35)34(23(14)33-25)10-21-36-11-15(29)12-37-21)16-6-5-13(8-18(16)26)19-3-2-4-20(32-19)22(27)28/h2-9,15,21-22H,10-12,29H2,1H3,(H,30,31,33)/t15-,21-
定義日:2020-11-30
最終更新日:2020-12-11
公開日:2020-12-16
識別子（ID）:8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[4-[6-[bis(fluoranyl)methyl]pyridin-2-yl]-2-chloranyl-phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
SQK
SQK
表記:8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(3-fluoranyl-6-methyl-pyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
組成式:C25 H24 Cl F N6 O3
SMILES:CNc1ncc2C=C(C(=O)N(C[CH]3OC[CH](N)CO3)c2n1)c4ccc(cc4Cl)c5nc(C)ccc5F
InChi:InChI=1S/C25H24ClFN6O3/c1-13-3-6-20(27)22(31-13)14-4-5-17(19(26)8-14)18-7-15-9-30-25(29-2)32-23(15)33(24(18)34)10-21-35-11-16(28)12-36-21/h3-9,16,21H,10-12,28H2,1-2H3,(H,29,30,32)/t16-,21-
定義日:2020-11-30
最終更新日:2020-12-11
公開日:2020-12-16
識別子（ID）:8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(3-fluoranyl-6-methyl-pyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
SQQ
SQQ
表記:8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-[(2-methoxyphenyl)amino]pyrido[2,3-d]pyrimidin-7-one
組成式:C31 H29 Cl N6 O4
SMILES:COc1ccccc1Nc2ncc3C=C(C(=O)N(C[CH]4OC[CH](N)CO4)c3n2)c5ccc(cc5Cl)c6cccc(C)n6
InChi:InChI=1S/C31H29ClN6O4/c1-18-6-5-8-25(35-18)19-10-11-22(24(32)13-19)23-12-20-14-34-31(36-26-7-3-4-9-27(26)40-2)37-29(20)38(30(23)39)15-28-41-16-21(33)17-42-28/h3-14,21,28H,15-17,33H2,1-2H3,(H,34,36,37)/t21-,28-
定義日:2020-11-30
最終更新日:2020-12-11
公開日:2020-12-16
識別子（ID）:8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-[(2-methoxyphenyl)amino]pyrido[2,3-d]pyrimidin-7-one
DS9
DS9
表記:(2R)-14-fluoro-2-methyl-6,9,10,19-tetrazapentacyclo[14.2.1.02,6.08,18.012,17]nonadeca-1(18),8,12(17),13,15-pentaen-11-one
組成式:C16 H15 F N4 O
SMILES:C[C]12CCCN1CC3=NNC(=O)c4cc(F)cc5[nH]c2c3c45
InChi:InChI=1S/C16H15FN4O/c1-16-3-2-4-21(16)7-11-13-12-9(15(22)20-19-11)5-8(17)6-10(12)18-14(13)16/h5-6,18H,2-4,7H2,1H3,(H,20,22)/t16-/m1/s1
定義日:2019-08-23
最終更新日:2020-12-11
公開日:2020-12-16
EDF
EDF
表記:(3~{R})-1,3-dimethyl-6-[(4-phenylpyrimidin-2-yl)amino]-4-propan-2-yl-3~{H}-quinoxalin-2-one
組成式:C23 H25 N5 O
SMILES:CC(C)N1[CH](C)C(=O)N(C)c2ccc(Nc3nccc(n3)c4ccccc4)cc12
InChi:InChI=1S/C23H25N5O/c1-15(2)28-16(3)22(29)27(4)20-11-10-18(14-21(20)28)25-23-24-13-12-19(26-23)17-8-6-5-7-9-17/h5-16H,1-4H3,(H,24,25,26)/t16-/m1/s1
定義日:2019-12-13
最終更新日:2020-12-11
公開日:2020-12-16
識別子（ID）:(3~{R})-1,3-dimethyl-6-[(4-phenylpyrimidin-2-yl)amino]-4-propan-2-yl-3~{H}-quinoxalin-2-one
EE6
EE6
表記:3-[3-(3-methylbut-2-enyl)-4-oxidanyl-phenyl]-5-[[3-(3-methylbut-2-enyl)-4-oxidanyl-phenyl]methylidene]-4-oxidanyl-furan-2-one
組成式:C27 H28 O5
SMILES:CC(C)=CCc1cc(ccc1O)C=C2OC(=O)C(=C2O)c3ccc(O)c(CC=C(C)C)c3
InChi:InChI=1S/C27H28O5/c1-16(2)5-8-19-13-18(7-11-22(19)28)14-24-26(30)25(27(31)32-24)21-10-12-23(29)20(15-21)9-6-17(3)4/h5-7,10-15,28-30H,8-9H2,1-4H3
定義日:2019-12-13
最終更新日:2020-12-11
公開日:2020-12-16
識別子（ID）:3-[3-(3-methylbut-2-enyl)-4-oxidanyl-phenyl]-5-[[3-(3-methylbut-2-enyl)-4-oxidanyl-phenyl]methylidene]-4-oxidanyl-furan-2-one
EE9
EE9
表記:(3~{R})-6-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]-1,3-dimethyl-4-propan-2-yl-3~{H}-quinoxalin-2-one
組成式:C26 H26 N6 O
SMILES:CC(C)N1[CH](C)C(=O)N(C)c2ccc(Nc3nccc(n3)c4cncc5ccccc45)cc12
InChi:InChI=1S/C26H26N6O/c1-16(2)32-17(3)25(33)31(4)23-10-9-19(13-24(23)32)29-26-28-12-11-22(30-26)21-15-27-14-18-7-5-6-8-20(18)21/h5-17H,1-4H3,(H,28,29,30)/t17-/m1/s1
定義日:2019-12-13
最終更新日:2020-12-11
公開日:2020-12-16
識別子（ID）:(3~{R})-6-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]-1,3-dimethyl-4-propan-2-yl-3~{H}-quinoxalin-2-one
EEL
EEL
表記:(2R)-1-[3-sulfanyl-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid
組成式:C9 H15 N O3 S2
SMILES:OC(=O)[CH]1CCCN1C(=O)C(CS)CS
InChi:InChI=1S/C9H15NO3S2/c11-8(6(4-14)5-15)10-3-1-2-7(10)9(12)13/h6-7,14-15H,1-5H2,(H,12,13)/t7-/m1/s1
定義日:2019-12-16
最終更新日:2020-12-11
公開日:2020-12-16
識別子（ID）:(2~{R})-1-[3-sulfanyl-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid
EEO
EEO
表記:(2R)-1-[(2S)-2-methyl-3-sulfanyl-propanoyl]azepane-2-carboxylic acid
組成式:C11 H19 N O3 S
SMILES:C[CH](CS)C(=O)N1CCCCC[CH]1C(O)=O
InChi:InChI=1S/C11H19NO3S/c1-8(7-16)10(13)12-6-4-2-3-5-9(12)11(14)15/h8-9,16H,2-7H2,1H3,(H,14,15)/t8-,9-/m1/s1
定義日:2019-12-17
最終更新日:2020-12-11
公開日:2020-12-16
識別子（ID）:(2~{R})-1-[(2~{S})-2-methyl-3-sulfanyl-propanoyl]azepane-2-carboxylic acid

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件を2024-10-16に公開中

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