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PT9
PT9
表記:[Pt(H2bapbpy)] platinum
組成式:C20 H16 N6 Pt
SMILES:[Pt].N(c1ccccn1)c2cccc(n2)c3cccc(Nc4ccccn4)n3
InChi:InChI=1S/C20H16N6.Pt/c1-3-13-21-17(9-1)25-19-11-5-7-15(23-19)16-8-6-12-20(24-16)26-18-10-2-4-14-22-18
定義日:2017-11-28
最終更新日:2019-05-24
公開日:2019-05-29
YAZ
YAZ
表記:(2E)-3-(3-chloro-4-hydroxyphenyl)prop-2-enoic acid
組成式:C9 H7 Cl O3
SMILES:C(=O)(O)C=Cc1cc(Cl)c(cc1)O
InChi:InChI=1S/C9H7ClO3/c10-7-5-6(1-3-8(7)11)2-4-9(12)13/h1-5,11H,(H,12,13)/b4-2+
定義日:2018-09-19
最終更新日:2019-05-24
公開日:2019-05-29
識別子（ID）:(2E)-3-(3-chloro-4-hydroxyphenyl)prop-2-enoic acid
YYZ
YYZ
表記:(2E)-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enoic acid
組成式:C9 H6 Cl2 O3
SMILES:C([C@H]=Cc1cc(Cl)c(O)c(c1)Cl)(O)=O
InChi:InChI=1S/C9H6Cl2O3/c10-6-3-5(1-2-8(12)13)4-7(11)9(6)14/h1-4,14H,(H,12,13)/b2-1+
定義日:2018-09-18
最終更新日:2019-05-24
公開日:2019-05-29
識別子（ID）:(2E)-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enoic acid
7MT
7MT
表記:Tb-Xo4
組成式:C20 H23 N5 O4 Tb
SMILES:O=C1O[Tb]23OC(=O)c4cccc(CN5CCNCCN(CC5)Cc6cccc1[n+]26)[n+]34
InChi:InChI=1S/C20H25N5O4.Tb/c26-19(27)17-5-1-3-15(22-17)13-24-9-7-21-8-10-25(12-11-24)14-16-4-2-6-18(23-16)20(28)29
定義日:2016-11-21
最終更新日:2019-05-23
公開日:2017-09-20
68G
68G
表記:13'2-hydroxyl-Chlorophyll a
組成式:C55 H72 Mg N4 O6
SMILES:C(C=C(/C)CCCC(C)CCCC(C)CCCC(C)C)OC(=O)CCC2=C(C)C1=CC9=N8[Mg]56N1C2=C3C(C(=O)OC)(O)C(=O)C4=C(C)C(N5=C34)=Cc7n6c(c(c7CC)C)C=C8C(=C9C)CC
InChi:InChI=1S/C55H73N4O6.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)65-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)51(58-44)50-52-49(53(61)55(50,63)54(62)64-12)38(11)45(59-52)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42
定義日:2016-02-17
最終更新日:2019-05-22
公開日:2016-05-04
識別子（ID）:[methyl 9,14-diethyl-21-hydroxy-4,8,13,18-tetramethyl-20-oxo-3-{3-oxo-3-[(3,7,11,15-tetramethylhexadec-2-en-1-yl)oxy]propyl}-3,4,23,25-tetradehydro-24,26-dihydrophorbine-21-carboxylatato(2-)-kappa~4~N~23~,N~24~,N~25~,N~26~]magnesium
KWY
KWY
表記:4-tert-butyl-N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide
組成式:C26 H25 N3 O
SMILES:CC(c4ccc(C(=O)Nc3cc(c1ccccc1)nn3c2ccccc2)cc4)(C)C
InChi:InChI=1S/C26H25N3O/c1-26(2,3)21-16-14-20(15-17-21)25(30)27-24-18-23(19-10-6-4-7-11-19)28-29(24)22-12-8-5-9-13-22/h4-18H,1-3H3,(H,27,30)
定義日:2019-01-22
最終更新日:2019-05-17
公開日:2019-05-22
識別子（ID）:4-tert-butyl-N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide
L0M
L0M
表記:N-(8-methyl-2-phenylimidazo[1,2-a]pyrazin-3-yl)-2-(10H-phenoxazin-10-yl)acetamide
組成式:C27 H21 N5 O2
SMILES:Cc1nccn2c1nc(c2NC(=O)CN4c5ccccc5Oc3c4cccc3)c6ccccc6
InChi:InChI=1S/C27H21N5O2/c1-18-26-30-25(19-9-3-2-4-10-19)27(31(26)16-15-28-18)29-24(33)17-32-20-11-5-7-13-22(20)34-23-14-8-6-12-21(23)32/h2-16H,17H2,1H3,(H,29,33)
定義日:2019-01-30
最終更新日:2019-05-17
公開日:2019-05-22
識別子（ID）:N-(8-methyl-2-phenylimidazo[1,2-a]pyrazin-3-yl)-2-(10H-phenoxazin-10-yl)acetamide
L0P
L0P
表記:N-(8-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)-2-(3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)acetamide
組成式:C24 H20 N4 O2 S
SMILES:Cc1cccn2c1nc(c2NC(=O)CN4C(CSc3c4cccc3)=O)c5ccccc5
InChi:InChI=1S/C24H20N4O2S/c1-16-8-7-13-27-23(16)26-22(17-9-3-2-4-10-17)24(27)25-20(29)14-28-18-11-5-6-12-19(18)31-15-21(28)30/h2-13H,14-15H2,1H3,(H,25,29)
定義日:2019-01-30
最終更新日:2019-05-17
公開日:2019-05-22
識別子（ID）:N-(8-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)-2-(3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)acetamide
J0B
J0B
表記:1-[(3~{R})-3-(4-azanyl-3-iodanyl-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one
組成式:C13 H17 I N6 O
SMILES:CCC(=O)N1CCC[CH](C1)n2nc(I)c3c(N)ncnc23
InChi:InChI=1S/C13H17IN6O/c1-2-9(21)19-5-3-4-8(6-19)20-13-10(11(14)18-20)12(15)16-7-17-13/h7-8H,2-6H2,1H3,(H2,15,16,17)/t8-/m1/s1
定義日:2019-01-10
最終更新日:2019-05-17
公開日:2019-05-22
識別子（ID）:1-[(3~{R})-3-(4-azanyl-3-iodanyl-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one
J0E
J0E
表記:1-[(3~{R})-3-[4-azanyl-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
組成式:C19 H22 N6 O2
SMILES:CCC(=O)N1CCC[CH](C1)n2nc(c3ccc(O)cc3)c4c(N)ncnc24
InChi:InChI=1S/C19H22N6O2/c1-2-15(27)24-9-3-4-13(10-24)25-19-16(18(20)21-11-22-19)17(23-25)12-5-7-14(26)8-6-12/h5-8,11,13,26H,2-4,9-10H2,1H3,(H2,20,21,22)/t13-/m1/s1
定義日:2019-01-10
最終更新日:2019-05-17
公開日:2019-05-22
識別子（ID）:1-[(3~{R})-3-[4-azanyl-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
J3H
J3H
表記:1-[(3~{R})-3-(4-azanylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one
組成式:C13 H18 N6 O
SMILES:CCC(=O)N1CCC[CH](C1)n2ncc3c(N)ncnc23
InChi:InChI=1S/C13H18N6O/c1-2-11(20)18-5-3-4-9(7-18)19-13-10(6-17-19)12(14)15-8-16-13/h6,8-9H,2-5,7H2,1H3,(H2,14,15,16)/t9-/m1/s1
定義日:2019-01-17
最終更新日:2019-05-17
公開日:2019-05-22
識別子（ID）:1-[(3~{R})-3-(4-azanylpyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one
GBV
GBV
表記:N-(2-{4-[(2,4-dioxo-3,4-dihydro-2H-1lambda~4~,3-thiazol-5-yl)methyl]phenoxy}ethyl)-5-[(3R)-1,2-dithiolan-3-yl]pentanamide
組成式:C20 H26 N2 O4 S3
SMILES:C(COc1ccc(cc1)CC=2C(NC(=O)S=2)=O)NC(CCCCC3CCSS3)=O
InChi:InChI=1S/C20H26N2O4S3/c23-18(4-2-1-3-16-9-12-27-29-16)21-10-11-26-15-7-5-14(6-8-15)13-17-19(24)22-20(25)28-17/h5-8,16,28H,1-4,9-13H2,(H,21,23)(H,22,24,25)/t16-/m1/s1
定義日:2018-05-18
最終更新日:2019-05-17
公開日:2019-05-22
識別子（ID）:N-(2-{4-[(2,4-dioxo-3,4-dihydro-2H-1lambda~4~,3-thiazol-5-yl)methyl]phenoxy}ethyl)-5-[(3R)-1,2-dithiolan-3-yl]pentanamide
GDY
GDY
表記:(5Z)-5-({4-[2-(thiophen-2-yl)ethoxy]phenyl}methylidene)-1,3-thiazolidine-2,4-dione
組成式:C16 H13 N O3 S2
SMILES:c1cc(ccc1OCCc2cccs2)[C@H]=C3C(NC(=O)S3)=O
InChi:InChI=1S/C16H13NO3S2/c18-15-14(22-16(19)17-15)10-11-3-5-12(6-4-11)20-8-7-13-2-1-9-21-13/h1-6,9-10H,7-8H2,(H,17,18,19)
定義日:2018-05-18
最終更新日:2019-05-17
公開日:2019-05-22
識別子（ID）:(5Z)-5-({4-[2-(thiophen-2-yl)ethoxy]phenyl}methylidene)-1,3-thiazolidine-2,4-dione
GH1
GH1
表記:(5S)-5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione
組成式:C19 H17 N O5 S
SMILES:c1(ccc(cc1)CC2C(NC(=O)S2)=O)OCC(c3cccc(OC)c3)=O
InChi:InChI=1S/C19H17NO5S/c1-24-15-4-2-3-13(10-15)16(21)11-25-14-7-5-12(6-8-14)9-17-18(22)20-19(23)26-17/h2-8,10,17H,9,11H2,1H3,(H,20,22,23)/t17-/m0/s1
定義日:2018-05-21
最終更新日:2019-05-17
公開日:2019-05-22
識別子（ID）:(5S)-5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione
ND7
ND7
表記:5'-O-[(S)-amino(hydroxy)phosphoryl]adenosine
組成式:C10 H15 N6 O6 P
SMILES:OP(OCC3C(C(O)C(n1cnc2c1ncnc2N)O3)O)(=O)N
InChi:InChI=1S/C10H15N6O6P/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,13,14)(H3,12,19,20)/t4-,6-,7-,10-/m1/s1
定義日:2019-05-10
最終更新日:2019-05-17
公開日:2019-05-22
識別子（ID）:5'-O-[(S)-amino(hydroxy)phosphoryl]adenosine
KG4
KG4
表記:5'-O-[(R)-(carboxyoxy)(hydroxy)phosphoryl]adenosine
組成式:C11 H14 N5 O9 P
SMILES:OP(OCC1C(O)C(O)C(O1)n3c2ncnc(c2nc3)N)(OC(O)=O)=O
InChi:InChI=1S/C11H14N5O9P/c12-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(24-10)1-23-26(21,22)25-11(19)20/h2-4,6-7,10,17-18H,1H2,(H,19,20)(H,21,22)(H2,12,13,14)/t4-,6-,7-,10-/m1/s1
定義日:2018-12-03
最終更新日:2019-05-17
公開日:2019-05-22
識別子（ID）:5'-O-[(R)-(carboxyoxy)(hydroxy)phosphoryl]adenosine
9JF
9JF
表記:N-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)-2-hydroxybenzene-1-sulfonamide
組成式:C20 H13 N O7 S
SMILES:N(S(=O)(=O)c1c(O)cccc1)c4cc3C(c2ccccc2C(c3c(c4O)O)=O)=O
InChi:InChI=1S/C20H13NO7S/c22-14-7-3-4-8-15(14)29(27,28)21-13-9-12-16(20(26)19(13)25)18(24)11-6-2-1-5-10(11)17(12)23/h1-9,21-22,25-26H
定義日:2018-05-10
最終更新日:2019-05-17
公開日:2019-05-22
識別子（ID）:N-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)-2-hydroxybenzene-1-sulfonamide
9LX
9LX
表記:2-(6-fluoro-3-{[(4-methoxyphenyl)methyl]amino}imidazo[1,2-a]pyridin-2-yl)phenol
組成式:C21 H18 F N3 O2
SMILES:c2(nc1n(cc(cc1)F)c2NCc3ccc(OC)cc3)c4ccccc4O
InChi:InChI=1S/C21H18FN3O2/c1-27-16-9-6-14(7-10-16)12-23-21-20(17-4-2-3-5-18(17)26)24-19-11-8-15(22)13-25(19)21/h2-11,13,23,26H,12H2,1H3
定義日:2018-05-29
最終更新日:2019-05-17
公開日:2019-05-22
識別子（ID）:2-(6-fluoro-3-{[(4-methoxyphenyl)methyl]amino}imidazo[1,2-a]pyridin-2-yl)phenol
N73
N73
表記:(2~{R})-3-methyl-~{N}-oxidanylidene-2-[(4-phenylphenyl)sulfonyl-propan-2-yloxy-amino]butanamide
組成式:C20 H24 N2 O5 S
SMILES:CC(C)ON([CH](C(C)C)C(=O)N=O)[S](=O)(=O)c1ccc(cc1)c2ccccc2
InChi:InChI=1S/C20H24N2O5S/c1-14(2)19(20(23)21-24)22(27-15(3)4)28(25,26)18-12-10-17(11-13-18)16-8-6-5-7-9-16/h5-15,19H,1-4H3/t19-/m1/s1
定義日:2014-12-19
最終更新日:2019-05-17
公開日:2015-04-22
識別子（ID）:(2~{R})-3-methyl-~{N}-oxidanylidene-2-[(4-phenylphenyl)sulfonyl-propan-2-yloxy-amino]butanamide
9ZC
9ZC
表記:N-{3-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(4-methoxyphenyl)-1H-pyrazol-5-yl}acetamide
組成式:C21 H23 N3 O4
SMILES:c2(c1c(cc(O)c(c1)C(C)C)O)nnc(c2c3ccc(OC)cc3)NC(=O)C
InChi:InChI=1S/C21H23N3O4/c1-11(2)15-9-16(18(27)10-17(15)26)20-19(21(24-23-20)22-12(3)25)13-5-7-14(28-4)8-6-13/h5-11,26-27H,1-4H3,(H2,22,23,24,25)
定義日:2018-09-07
最終更新日:2019-05-17
公開日:2019-05-22
識別子（ID）:N-{3-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(4-methoxyphenyl)-1H-pyrazol-5-yl}acetamide
N8J
N8J
表記:(2S)-N-(benzylsulfonyl)-4-(cyclobutylmethyl)-2-(2,4-dichlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
組成式:C27 H26 Cl2 N2 O4 S
SMILES:N2(CC1CCC1)CC(Oc3c2cc(cc3)C(NS(Cc4ccccc4)(=O)=O)=O)c5ccc(Cl)cc5Cl
InChi:InChI=1S/C27H26Cl2N2O4S/c28-21-10-11-22(23(29)14-21)26-16-31(15-18-7-4-8-18)24-13-20(9-12-25(24)35-26)27(32)30-36(33,34)17-19-5-2-1-3-6-19/h1-3,5-6,9-14,18,26H,4,7-8,15-17H2,(H,30,32)/t26-/m1/s1
定義日:2019-05-08
最終更新日:2019-05-17
公開日:2019-05-22
識別子（ID）:(2S)-N-(benzylsulfonyl)-4-(cyclobutylmethyl)-2-(2,4-dichlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
JVJ
JVJ
表記:1-(4-{3-[4-(furan-3-yl)phenyl]-5-[(piperidin-4-yl)methoxy]pyrazin-2-yl}phenyl)methanamine
組成式:C27 H28 N4 O2
SMILES:NCc1ccc(cc1)c4c(c3ccc(c2ccoc2)cc3)nc(cn4)OCC5CCNCC5
InChi:InChI=1S/C27H28N4O2/c28-15-19-1-3-22(4-2-19)26-27(23-7-5-21(6-8-23)24-11-14-32-18-24)31-25(16-30-26)33-17-20-9-12-29-13-10-20/h1-8,11,14,16,18,20,29H,9-10,12-13,15,17,28H2
定義日:2018-10-04
最終更新日:2019-05-17
公開日:2019-05-22
識別子（ID）:1-(4-{3-[4-(furan-3-yl)phenyl]-5-[(piperidin-4-yl)methoxy]pyrazin-2-yl}phenyl)methanamine
KC5
KC5
表記:(4~{Z})-7,9-bis(chloranyl)-4-[[(4-methoxyphenyl)amino]methylidene]-8-oxidanyl-1,2-dihydrodibenzofuran-3-one
組成式:C20 H15 Cl2 N O4
SMILES:COc1ccc(NC=C2C(=O)CCc3c2oc4cc(Cl)c(O)c(Cl)c34)cc1
InChi:InChI=1S/C20H15Cl2NO4/c1-26-11-4-2-10(3-5-11)23-9-13-15(24)7-6-12-17-16(27-20(12)13)8-14(21)19(25)18(17)22/h2-5,8-9,23,25H,6-7H2,1H3/b13-9+
定義日:2019-05-11
最終更新日:2019-05-17
公開日:2019-05-22
識別子（ID）:(4~{Z})-7,9-bis(chloranyl)-4-[[(4-methoxyphenyl)amino]methylidene]-8-oxidanyl-1,2-dihydrodibenzofuran-3-one
KC8
KC8
表記:2-[4-[(4~{S})-4-methyl-2-oxidanylidene-imidazolidin-4-yl]phenyl]-3~{H}-quinazolin-4-one
組成式:C18 H16 N4 O2
SMILES:C[C]1(CNC(=O)N1)c2ccc(cc2)C3=Nc4ccccc4C(=O)N3
InChi:InChI=1S/C18H16N4O2/c1-18(10-19-17(24)22-18)12-8-6-11(7-9-12)15-20-14-5-3-2-4-13(14)16(23)21-15/h2-9H,10H2,1H3,(H2,19,22,24)(H,20,21,23)/t18-/m1/s1
定義日:2019-05-11
最終更新日:2019-05-17
公開日:2019-05-22
識別子（ID）:2-[4-[(4~{S})-4-methyl-2-oxidanylidene-imidazolidin-4-yl]phenyl]-3~{H}-quinazolin-4-one
B0F
B0F
表記:(4R)-3-[(2S,3S)-3-[2-[4-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2,6-dimethyl-phenoxy]ethanoylamino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-N-[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-4-carboxamide
組成式:C45 H56 N6 O8 S2
SMILES:Cc1cc(NC(=O)CCCC[CH]2SC[CH]3NC(=O)N[CH]23)cc(C)c1OCC(=O)N[CH](Cc4ccccc4)[CH](O)C(=O)N5CSC(C)(C)[CH]5C(=O)N[CH]6[CH](O)Cc7ccccc67
InChi:InChI=1S/C45H56N6O8S2/c1-25-18-29(46-35(53)17-11-10-16-34-38-32(23-60-34)48-44(58)50-38)19-26(2)40(25)59-22-36(54)47-31(20-27-12-6-5-7-13-27)39(55)43(57)51-24-61-45(3,4)41(51)42(56)49-37-30-15-9-8-14-28(30)21-33(37)52/h5-9,12-15,18-19,31-34,37-39,41,52,55H,10-11,16-17,20-24H2,1-4H3,(H,46,53)(H,47,54)(H,49,56)(H2,48,50,58)/t31-,32-,33+,34-,37-,38-,39-,41+/m0/s1
定義日:2018-12-20
最終更新日:2019-05-17
公開日:2019-05-22
識別子（ID）:(4~{R})-3-[(2~{S},3~{S})-3-[2-[4-[5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2,6-dimethyl-phenoxy]ethanoylamino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-~{N}-[(1~{S},2~{R})-2-oxidanyl-2,3-dihydro-1~{H}-inden-1-yl]-1,3-thiazolidine-4-carboxamide

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件を2024-09-04に公開中

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