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HZY
HZY
表記:6-(sulfamoyloxy)-2-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-2-ium
組成式:C19 H21 N2 O6 S
SMILES:COc1cc(cc(c1OC)OC)C[n+]2cc3c(cc2)cc(cc3)OS(=O)(=O)N
InChi:InChI=1S/C19H21N2O6S/c1-24-17-8-13(9-18(25-2)19(17)26-3)11-21-7-6-14-10-16(27-28(20,22)23)5-4-15(14)12-21/h4-10,12H,11H2,1-3H3,(H2,20,22,23)/q+1
定義日:2018-08-01
最終更新日:2019-03-22
公開日:2019-03-27
識別子（ID）:6-(sulfamoyloxy)-2-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-2-ium
KCD
KCD
表記:7-(difluoromethoxy)-N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]quinoline-3-carboxamide
組成式:C20 H24 F2 N2 O3
SMILES:CC(C)(C1CCC(CC1)NC(c3cnc2cc(OC(F)F)ccc2c3)=O)O
InChi:InChI=1S/C20H24F2N2O3/c1-20(2,26)14-4-6-15(7-5-14)24-18(25)13-9-12-3-8-16(27-19(21)22)10-17(12)23-11-13/h3,8-11,14-15,19,26H,4-7H2,1-2H3,(H,24,25)/t14-,15-
定義日:2018-11-20
最終更新日:2019-03-22
公開日:2019-03-27
識別子（ID）:7-(difluoromethoxy)-N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]quinoline-3-carboxamide
KDV
KDV
表記:quinoline-3-carbonitrile
組成式:C10 H6 N2
SMILES:C(c2cnc1ccccc1c2)#N
InChi:InChI=1S/C10H6N2/c11-6-8-5-9-3-1-2-4-10(9)12-7-8/h1-5,7H
定義日:2018-11-27
最終更新日:2019-03-22
公開日:2019-03-27
識別子（ID）:quinoline-3-carbonitrile
J04
J04
表記:7-methoxy-6-(sulfamoyloxy)-2-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-2-ium
組成式:C20 H23 N2 O7 S
SMILES:COc1c(OC)c(OC)cc(c1)C[n+]2ccc3cc(c(cc3c2)OC)OS(N)(=O)=O
InChi:InChI=1S/C20H23N2O7S/c1-25-16-10-15-12-22(6-5-14(15)9-17(16)29-30(21,23)24)11-13-7-18(26-2)20(28-4)19(8-13)27-3/h5-10,12H,11H2,1-4H3,(H2,21,23,24)/q+1
定義日:2018-08-01
最終更新日:2019-03-22
公開日:2019-03-27
識別子（ID）:7-methoxy-6-(sulfamoyloxy)-2-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-2-ium
J0A
J0A
表記:(13alpha,17alpha)-2-methoxyestra-1,3,5,7,9,11-hexaene-3,17-diyl disulfamate
組成式:C19 H22 N2 O7 S2
SMILES:COc1c(cc4c(c1)c2c(C3C(C=C2)(C(CC3)OS(=O)(=O)N)C)cc4)OS(=O)(=O)N
InChi:InChI=1S/C19H22N2O7S2/c1-19-8-7-12-13(15(19)5-6-18(19)28-30(21,24)25)4-3-11-9-17(27-29(20,22)23)16(26-2)10-14(11)12/h3-4,7-10,15,18H,5-6H2,1-2H3,(H2,20,22,23)(H2,21,24,25)/t15-,18-,19-/m0/s1
定義日:2018-08-01
最終更新日:2019-03-22
公開日:2019-03-27
識別子（ID）:(13alpha,17alpha)-2-methoxyestra-1,3,5,7,9,11-hexaene-3,17-diyl disulfamate
JU7
JU7
表記:6-cyclohexylhexyl beta-D-glucopyranoside
組成式:C18 H34 O6
SMILES:C1(C(C(C(OC1OCCCCCCC2CCCCC2)CO)O)O)O
InChi:InChI=1S/C18H34O6/c19-12-14-15(20)16(21)17(22)18(24-14)23-11-7-2-1-4-8-13-9-5-3-6-10-13/h13-22H,1-12H2/t14-,15-,16+,17-,18-/m1/s1
定義日:2018-09-24
最終更新日:2019-03-22
公開日:2019-03-27
識別子（ID）:6-cyclohexylhexyl beta-D-glucopyranoside
JVD
JVD
表記:N-[(2R)-3-methylbutan-2-yl]-1H-benzotriazole-6-carboxamide
組成式:C12 H16 N4 O
SMILES:c1cc2c(cc1C(NC(C)C(C)C)=O)nnn2
InChi:InChI=1S/C12H16N4O/c1-7(2)8(3)13-12(17)9-4-5-10-11(6-9)15-16-14-10/h4-8H,1-3H3,(H,13,17)(H,14,15,16)/t8-/m1/s1
定義日:2018-10-02
最終更新日:2019-03-22
公開日:2019-03-27
識別子（ID）:N-[(2R)-3-methylbutan-2-yl]-1H-benzotriazole-6-carboxamide
LUD
LUD
表記:N-{4-[(6aR)-3-amino-1,9-dioxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]benzene-1-carbonyl}-L-glutamic acid
組成式:C20 H21 N7 O7
SMILES:N=4C2=C(N3C(N(c1ccc(cc1)C(NC(C(=O)O)CCC(O)=O)=O)CC3CN2)=O)C(=O)NC=4N
InChi:InChI=1S/C20H21N7O7/c21-19-24-15-14(17(31)25-19)27-11(7-22-15)8-26(20(27)34)10-3-1-9(2-4-10)16(30)23-12(18(32)33)5-6-13(28)29/h1-4,11-12H,5-8H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t11-,12+/m1/s1
定義日:2019-03-14
最終更新日:2019-03-22
公開日:2019-03-27
識別子（ID）:N-{4-[(6aR)-3-amino-1,9-dioxo-1,2,5,6,6a,7-hexahydroimidazo[1,5-f]pteridin-8(9H)-yl]benzene-1-carbonyl}-L-glutamic acid
9V9
9V9
表記:1-{2,5-anhydro-4-[(phosphonooxy)methyl]-alpha-L-lyxofuranosyl}-5-methyl-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one
組成式:C11 H15 N2 O8 P S
SMILES:C1(=O)NC(N(C=C1C)C2OC3(COP(O)(O)=O)C(C2OC3)O)=S
InChi:InChI=1S/C11H15N2O8PS/c1-5-2-13(10(23)12-8(5)15)9-6-7(14)11(21-9,3-19-6)4-20-22(16,17)18/h2,6-7,9,14H,3-4H2,1H3,(H,12,15,23)(H2,16,17,18)/t6-,7+,9-,11-/m1/s1
定義日:2018-08-16
最終更新日:2019-03-22
公開日:2019-03-27
識別子（ID）:1-{2,5-anhydro-4-[(phosphonooxy)methyl]-alpha-L-lyxofuranosyl}-5-methyl-2-sulfanylidene-2,3-dihydropyrimidin-4(1H)-one
JGN
JGN
表記:[(2~{S},4~{S})-1-[(5,7-dimethyl-1~{H}-indol-4-yl)methyl]-4-methoxy-piperidin-2-yl]methanol
組成式:C18 H26 N2 O2
SMILES:CO[CH]1CCN(Cc2c(C)cc(C)c3[nH]ccc23)[CH](CO)C1
InChi:InChI=1S/C18H26N2O2/c1-12-8-13(2)18-16(4-6-19-18)17(12)10-20-7-5-15(22-3)9-14(20)11-21/h4,6,8,14-15,19,21H,5,7,9-11H2,1-3H3/t14-,15-/m0/s1
定義日:2019-02-25
最終更新日:2019-03-22
公開日:2019-03-27
識別子（ID）:[(2~{S},4~{S})-1-[(5,7-dimethyl-1~{H}-indol-4-yl)methyl]-4-methoxy-piperidin-2-yl]methanol
JGQ
JGQ
表記:4-[(2~{S},4~{S})-4-ethoxy-1-[(5-methoxy-7-methyl-1~{H}-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
組成式:C25 H30 N2 O4
SMILES:CCO[CH]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[CH](C1)c4ccc(cc4)C(O)=O
InChi:InChI=1S/C25H30N2O4/c1-4-31-19-10-12-27(22(14-19)17-5-7-18(8-6-17)25(28)29)15-21-20-9-11-26-24(20)16(2)13-23(21)30-3/h5-9,11,13,19,22,26H,4,10,12,14-15H2,1-3H3,(H,28,29)/t19-,22-/m0/s1
定義日:2019-02-25
最終更新日:2019-03-22
公開日:2019-03-27
識別子（ID）:4-[(2~{S},4~{S})-4-ethoxy-1-[(5-methoxy-7-methyl-1~{H}-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
JGT
JGT
表記:~{N}-(2-bromanyl-4-methyl-naphthalen-1-yl)-4,5-dihydro-1~{H}-imidazol-2-amine
組成式:C14 H14 Br N3
SMILES:Cc1cc(Br)c(NC2=NCCN2)c3ccccc13
InChi:InChI=1S/C14H14BrN3/c1-9-8-12(15)13(18-14-16-6-7-17-14)11-5-3-2-4-10(9)11/h2-5,8H,6-7H2,1H3,(H2,16,17,18)
定義日:2019-02-25
最終更新日:2019-03-22
公開日:2019-03-27
識別子（ID）:~{N}-(2-bromanyl-4-methyl-naphthalen-1-yl)-4,5-dihydro-1~{H}-imidazol-2-amine
L8M
L8M
表記:N-(5-tert-butyl-1H-pyrazol-3-yl)-8-fluoro-2-[(2R)-2-methylpiperazin-1-yl]quinazolin-4-amine
組成式:C20 H26 F N7
SMILES:c34c(c(Nc1cc(C(C)(C)C)nn1)nc(N2C(C)CNCC2)n3)cccc4F
InChi:InChI=1S/C20H26FN7/c1-12-11-22-8-9-28(12)19-24-17-13(6-5-7-14(17)21)18(25-19)23-16-10-15(26-27-16)20(2,3)4/h5-7,10,12,22H,8-9,11H2,1-4H3,(H2,23,24,25,26,27)/t12-/m1/s1
定義日:2019-02-12
最終更新日:2019-03-22
公開日:2019-03-27
識別子（ID）:N-(5-tert-butyl-1H-pyrazol-3-yl)-8-fluoro-2-[(2R)-2-methylpiperazin-1-yl]quinazolin-4-amine
LBD
LBD
表記:N-(3-tert-butyl-1H-pyrazol-5-yl)-2-[(2R)-2-methylpiperazin-1-yl]quinazolin-4-amine
組成式:C20 H27 N7
SMILES:CC1CNCCN1c2nc(c3c(n2)cccc3)Nc4nnc(C(C)(C)C)c4
InChi:InChI=1S/C20H27N7/c1-13-12-21-9-10-27(13)19-22-15-8-6-5-7-14(15)18(24-19)23-17-11-16(25-26-17)20(2,3)4/h5-8,11,13,21H,9-10,12H2,1-4H3,(H2,22,23,24,25,26)/t13-/m1/s1
定義日:2019-02-15
最終更新日:2019-03-22
公開日:2019-03-27
識別子（ID）:N-(3-tert-butyl-1H-pyrazol-5-yl)-2-[(2R)-2-methylpiperazin-1-yl]quinazolin-4-amine
B1O
B1O
表記:3-[[6-(2,6-dimethylpyridin-3-yl)oxy-7-fluoranyl-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid
組成式:C23 H20 F N3 O4
SMILES:Cn1c(COc2cccc(c2)C(O)=O)nc3ccc(Oc4ccc(C)nc4C)c(F)c13
InChi:InChI=1S/C23H20FN3O4/c1-13-7-9-18(14(2)25-13)31-19-10-8-17-22(21(19)24)27(3)20(26-17)12-30-16-6-4-5-15(11-16)23(28)29/h4-11H,12H2,1-3H3,(H,28,29)
定義日:2018-12-28
最終更新日:2019-03-22
公開日:2019-03-27
識別子（ID）:3-[[6-(2,6-dimethylpyridin-3-yl)oxy-7-fluoranyl-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid
AUU
AUU
表記:(1S,2S,4R)-2-aminobicyclo[2.2.1]heptane-2-carboxylic acid
組成式:C8 H13 N O2
SMILES:C(C1(C2CCC(C1)C2)N)(=O)O
InChi:InChI=1S/C8H13NO2/c9-8(7(10)11)4-5-1-2-6(8)3-5/h5-6H,1-4,9H2,(H,10,11)/t5-,6+,8+/m1/s1
定義日:2018-11-21
最終更新日:2019-03-22
公開日:2019-03-27
識別子（ID）:(1S,2S,4R)-2-aminobicyclo[2.2.1]heptane-2-carboxylic acid
B0X
B0X
表記:3-[[6-(2,6-dimethylpyridin-3-yl)oxy-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid
組成式:C23 H21 N3 O4
SMILES:Cn1c(COc2cccc(c2)C(O)=O)nc3ccc(Oc4ccc(C)nc4C)cc13
InChi:InChI=1S/C23H21N3O4/c1-14-7-10-21(15(2)24-14)30-18-8-9-19-20(12-18)26(3)22(25-19)13-29-17-6-4-5-16(11-17)23(27)28/h4-12H,13H2,1-3H3,(H,27,28)
定義日:2018-12-28
最終更新日:2019-03-22
公開日:2019-03-27
識別子（ID）:3-[[6-(2,6-dimethylpyridin-3-yl)oxy-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid
E9E
E9E
表記:1-[methoxy(methyl)phosphoryl]oxyethane
組成式:C4 H11 O3 P
SMILES:CCO[P](C)(=O)OC
InChi:InChI=1S/C4H11O3P/c1-4-7-8(3,5)6-2/h4H2,1-3H3/t8-/m0/s1
定義日:2018-03-06
最終更新日:2019-03-22
公開日:2019-03-27
識別子（ID）:1-[methoxy(methyl)phosphoryl]oxyethane
EBK
EBK
表記:2,6-bis(chloranyl)-4-[2-(4-methylpiperazin-1-yl)pyridin-4-yl]-~{N}-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
組成式:C22 H26 Cl2 N6 O2 S
SMILES:CN1CCN(CC1)c2cc(ccn2)c3cc(Cl)c(c(Cl)c3)[S](=O)(=O)Nc4c(C)nn(C)c4C
InChi:InChI=1S/C22H26Cl2N6O2S/c1-14-21(15(2)29(4)26-14)27-33(31,32)22-18(23)11-17(12-19(22)24)16-5-6-25-20(13-16)30-9-7-28(3)8-10-30/h5-6,11-13,27H,7-10H2,1-4H3
定義日:2018-03-13
最終更新日:2019-03-22
公開日:2019-03-27
識別子（ID）:2,6-bis(chloranyl)-4-[2-(4-methylpiperazin-1-yl)pyridin-4-yl]-~{N}-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
EKT
EKT
表記:2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-5,7,7-trimethyl-8-(3-methylbutyl)pteridin-6-one
組成式:C20 H25 F2 N5 O2
SMILES:CC(C)CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C(=O)C1(C)C
InChi:InChI=1S/C20H25F2N5O2/c1-11(2)6-7-27-17-15(26(5)18(29)20(27,3)4)10-23-19(25-17)24-12-8-13(21)16(28)14(22)9-12/h8-11,28H,6-7H2,1-5H3,(H,23,24,25)
定義日:2018-03-26
最終更新日:2019-03-22
公開日:2019-03-27
識別子（ID）:2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-5,7,7-trimethyl-8-(3-methylbutyl)pteridin-6-one
F1B
F1B
表記:(3~{Z})-5-ethanoyl-3-[[(1-methylpiperidin-4-yl)amino]-phenyl-methylidene]-1~{H}-indol-2-one
組成式:C23 H25 N3 O2
SMILES:CN1CCC(CC1)NC(c2ccccc2)=C3C(=O)Nc4ccc(cc34)C(C)=O
InChi:InChI=1S/C23H25N3O2/c1-15(27)17-8-9-20-19(14-17)21(23(28)25-20)22(16-6-4-3-5-7-16)24-18-10-12-26(2)13-11-18/h3-9,14,18,24H,10-13H2,1-2H3,(H,25,28)/b22-21-
定義日:2018-05-16
最終更新日:2019-03-22
公開日:2019-03-27
識別子（ID）:(3~{Z})-5-ethanoyl-3-[[(1-methylpiperidin-4-yl)amino]-phenyl-methylidene]-1~{H}-indol-2-one
FNJ
FNJ
表記:4,4'-[(1R,2R)-1-phenylbutane-1,2-diyl]diphenol
組成式:C22 H22 O2
SMILES:c1c(ccc(c1)O)C(CC)C(c2ccc(O)cc2)c3ccccc3
InChi:InChI=1S/C22H22O2/c1-2-21(16-8-12-19(23)13-9-16)22(17-6-4-3-5-7-17)18-10-14-20(24)15-11-18/h3-15,21-24H,2H2,1H3/t21-,22+/m0/s1
定義日:2018-04-10
最終更新日:2019-03-15
公開日:2019-03-20
識別子（ID）:4,4'-[(1R,2R)-1-phenylbutane-1,2-diyl]diphenol
GMQ
GMQ
表記:6-~{tert}-butyl-8-fluoranyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-ylcarbonylpyridin-2-yl)amino]-6-oxidanylidene-pyridazin-3-yl]phenyl]phthalazin-1-one
組成式:C34 H34 F N7 O5
SMILES:CN1N=C(C=C(Nc2ccc(cn2)C(=O)N3CCOCC3)C1=O)c4cccc(N5N=Cc6cc(cc(F)c6C5=O)C(C)(C)C)c4CO
InChi:InChI=1S/C34H34FN7O5/c1-34(2,3)22-14-21-18-37-42(33(46)30(21)25(35)15-22)28-7-5-6-23(24(28)19-43)26-16-27(32(45)40(4)39-26)38-29-9-8-20(17-36-29)31(44)41-10-12-47-13-11-41/h5-9,14-18,43H,10-13,19H2,1-4H3,(H,36,38)
定義日:2018-09-28
最終更新日:2019-03-15
公開日:2019-03-20
識別子（ID）:6-~{tert}-butyl-8-fluoranyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-ylcarbonylpyridin-2-yl)amino]-6-oxidanylidene-pyridazin-3-yl]phenyl]phthalazin-1-one
GMW
GMW
表記:(9~{S})-12-(6-~{tert}-butyl-8-fluoranyl-1-oxidanylidene-phthalazin-2-yl)-6-methyl-4-[(5-morpholin-4-ylcarbonylpyridin-2-yl)amino]-9-oxidanyl-6-azatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2(7),3,11,13-pentaen-5-one
組成式:C37 H37 F N6 O5
SMILES:CN1C(=O)C(=CC2=C1C[CH](O)Cc3c(cccc23)N4N=Cc5cc(cc(F)c5C4=O)C(C)(C)C)Nc6ccc(cn6)C(=O)N7CCOCC7
InChi:InChI=1S/C37H37FN6O5/c1-37(2,3)23-14-22-20-40-44(36(48)33(22)28(38)15-23)30-7-5-6-25-26(30)16-24(45)17-31-27(25)18-29(35(47)42(31)4)41-32-9-8-21(19-39-32)34(46)43-10-12-49-13-11-43/h5-9,14-15,18-20,24,45H,10-13,16-17H2,1-4H3,(H,39,41)/t24-/m0/s1
定義日:2018-09-28
最終更新日:2019-03-15
公開日:2019-03-20
識別子（ID）:(9~{S})-12-(6-~{tert}-butyl-8-fluoranyl-1-oxidanylidene-phthalazin-2-yl)-6-methyl-4-[(5-morpholin-4-ylcarbonylpyridin-2-yl)amino]-9-oxidanyl-6-azatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2(7),3,11,13-pentaen-5-one
GZ8
GZ8
表記:4-mercaptoidenecyclohexa-2,5-diene-1,2-dicarboxylic acid
組成式:C8 H6 O4 S
SMILES:OC(=O)[CH]1C=CC(=S)C=C1C(O)=O
InChi:InChI=1S/C8H6O4S/c9-7(10)5-2-1-4(13)3-6(5)8(11)12/h1-3,5H,(H,9,10)(H,11,12)/t5-/m1/s1
定義日:2018-10-26
最終更新日:2019-03-15
公開日:2019-03-20
識別子（ID）:4-sulfanylidenecyclohexa-2,5-diene-1,2-dicarboxylic acid

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件を2025-07-09に公開中

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