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98Q
98Q
表記:5-methoxy-6-(trifluoromethyl)-1~{H}-indole
組成式:C10 H8 F3 N O
SMILES:COc1cc2cc[nH]c2cc1C(F)(F)F
InChi:InChI=1S/C10H8F3NO/c1-15-9-4-6-2-3-14-8(6)5-7(9)10(11,12)13/h2-5,14H,1H3
定義日:2017-04-28
最終更新日:2021-06-25
公開日:2021-06-30
識別子（ID）:5-methoxy-6-(trifluoromethyl)-1~{H}-indole
98W
98W
表記:dimethyl 5-oxidanylbenzene-1,3-dicarboxylate
組成式:C10 H10 O5
SMILES:COC(=O)c1cc(O)cc(c1)C(=O)OC
InChi:InChI=1S/C10H10O5/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h3-5,11H,1-2H3
定義日:2017-04-28
最終更新日:2021-06-25
公開日:2021-06-30
識別子（ID）:dimethyl 5-oxidanylbenzene-1,3-dicarboxylate
AF6
AF6
表記:N-benzyl-9H-beta-carbolin-3-amine
組成式:C18 H15 N3
SMILES:c1c4c(cc(n1)NCc2ccccc2)c3ccccc3n4
InChi:InChI=1S/C18H15N3/c1-2-6-13(7-3-1)11-19-18-10-15-14-8-4-5-9-16(14)21-17(15)12-20-18/h1-10,12,21H,11H2,(H,19,20)
定義日:2018-11-01
最終更新日:2021-06-25
公開日:2021-06-30
識別子（ID）:N-benzyl-9H-beta-carbolin-3-amine
TDB
TDB
表記:6-METHYL-2(PROPANE-1-SULFONYL)-2H-THIENO[3,2-D][1,2,3]DIAZABORININ-1-OL
組成式:C9 H13 B N2 O3 S2
SMILES:O=S(=O)(N1N=Cc2sc(cc2B1O)C)CCC
InChi:InChI=1S/C9H13BN2O3S2/c1-3-4-17(14,15)12-10(13)8-5-7(2)16-9(8)6-11-12/h5-6,13H,3-4H2,1-2H3
別名:Diazaborine
定義日:1999-07-08
最終更新日:2021-06-23
識別子（ID）:6-methyl-2-(propylsulfonyl)thieno[3,2-d][1,2,3]diazaborinin-1(2H)-ol
J2U
J2U
表記:(2~{S})-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-(phenylmethyl)-2,3-dihydroinden-1-one
組成式:C29 H24 O3
SMILES:Oc1ccc(C[CH]2Cc3c(Cc4ccccc4)cc(cc3C2=O)c5ccc(O)cc5)cc1
InChi:InChI=1S/C29H24O3/c30-25-10-6-20(7-11-25)15-24-18-27-23(14-19-4-2-1-3-5-19)16-22(17-28(27)29(24)32)21-8-12-26(31)13-9-21/h1-13,16-17,24,30-31H,14-15,18H2/t24-/m0/s1
定義日:2021-03-25
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:(2~{S})-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-(phenylmethyl)-2,3-dihydroinden-1-one
J2X
J2X
表記:(2~{S})-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-(phenylmethyl)-3~{H}-inden-1-one
組成式:C30 H26 O4
SMILES:OC[C]1(Cc2ccc(O)cc2)Cc3c(Cc4ccccc4)cc(cc3C1=O)c5ccc(O)cc5
InChi:InChI=1S/C30H26O4/c31-19-30(17-21-6-10-25(32)11-7-21)18-28-24(14-20-4-2-1-3-5-20)15-23(16-27(28)29(30)34)22-8-12-26(33)13-9-22/h1-13,15-16,31-33H,14,17-19H2/t30-/m0/s1
定義日:2021-03-25
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:(2~{S})-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-(phenylmethyl)-3~{H}-inden-1-one
XZM
XZM
表記:N-(1,3-benzothiazol-2-yl)-2-(4-{[(4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]carbamoyl}-1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-8-carboxamide
組成式:C42 H40 F3 N7 O7 S5
SMILES:N1(Cc2c(CC1)cccc2C(=O)Nc4nc3c(cccc3)s4)c8scc(C(NS(c5cc(S(=O)(C(F)(F)F)=O)c(cc5)NC(CCN6CCOCC6)CSc7ccccc7)(=O)=O)=O)n8
InChi:InChI=1S/C42H40F3N7O7S5/c43-42(44,45)63(55,56)37-23-30(13-14-34(37)46-28(16-17-51-19-21-59-22-20-51)25-60-29-8-2-1-3-9-29)64(57,58)50-39(54)35-26-61-41(48-35)52-18-15-27-7-6-10-31(32(27)24-52)38(53)49-40-47-33-11-4-5-12-36(33)62-40/h1-14,23,26,28,46H,15-22,24-25H2,(H,50,54)(H,47,49,53)/t28-/m1/s1
定義日:2021-01-22
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:N-(1,3-benzothiazol-2-yl)-2-(4-{[(4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]carbamoyl}-1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-8-carboxamide
YXA
YXA
表記:5-[(6-bromo-1H-indol-1-yl)methyl]-2-methylfuran-3-carboxylic acid
組成式:C15 H12 Br N O3
SMILES:OC(=O)c1cc(Cn2ccc3ccc(Br)cc32)oc1C
InChi:InChI=1S/C15H12BrNO3/c1-9-13(15(18)19)7-12(20-9)8-17-5-4-10-2-3-11(16)6-14(10)17/h2-7H,8H2,1H3,(H,18,19)
定義日:2021-04-05
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:5-[(6-bromo-1H-indol-1-yl)methyl]-2-methylfuran-3-carboxylic acid
Y36
Y36
表記:N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-[1-methyl-5-(methylamino)-6-oxo-1,6-dihydropyridin-3-yl]-1H-indol-4-yl}ethanesulfonamide
組成式:C29 H30 N6 O3 S
SMILES:c2(cc(C1=CN(C(C(=C1)NC)=O)C)cc3c2ccn3C(c4ncccc4)(c5ncccc5)C)NS(CC)(=O)=O
InChi:InChI=1S/C29H30N6O3S/c1-5-39(37,38)33-23-16-20(21-17-24(30-3)28(36)34(4)19-21)18-25-22(23)12-15-35(25)29(2,26-10-6-8-13-31-26)27-11-7-9-14-32-27/h6-19,30,33H,5H2,1-4H3
定義日:2020-07-30
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-[1-methyl-5-(methylamino)-6-oxo-1,6-dihydropyridin-3-yl]-1H-indol-4-yl}ethanesulfonamide
WAM
WAM
表記:2-[(~{E})-2-(3-methoxy-4-oxidanyl-phenyl)ethenyl]-1-methyl-quinoline-4-carboxamide
組成式:C20 H19 N2 O3
SMILES:C[n+]1c(cc(c2c1cccc2)C(=O)N)[C@H]=[C@H]c3cc(OC)c(cc3)O
InChi:InChI=1S/C20H18N2O3/c1-22-14(9-7-13-8-10-18(23)19(11-13)25-2)12-16(20(21)24)15-5-3-4-6-17(15)22/h3-12H,1-2H3,(H2,21,24)/p+1
定義日:2020-10-05
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:4-carbamoyl-2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium
WBJ
WBJ
表記:(2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]but-3-enoic acid
組成式:C12 H15 N2 O7 P
SMILES:Cc1c(c(C/N=C(/C(O)=O)C=C)c(COP(O)(O)=O)cn1)O
InChi:InChI=1S/C12H15N2O7P/c1-3-10(12(16)17)14-5-9-8(6-21-22(18,19)20)4-13-7(2)11(9)15/h3-4,15H,1,5-6H2,2H3,(H,16,17)(H2,18,19,20)/b14-10+
定義日:2020-10-08
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:(2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]but-3-enoic acid
WC4
WC4
表記:(1S)-1,4-anhydro-1-(3-methoxynaphthalen-2-yl)-5-O-phosphono-D-ribitol
組成式:C16 H19 O8 P
SMILES:COc3c(C1C(C(C(COP(O)(=O)O)O1)O)O)cc2c(cccc2)c3
InChi:InChI=1S/C16H19O8P/c1-22-12-7-10-5-3-2-4-9(10)6-11(12)16-15(18)14(17)13(24-16)8-23-25(19,20)21/h2-7,13-18H,8H2,1H3,(H2,19,20,21)/t13-,14-,15-,16+/m1/s1
定義日:2020-10-12
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:(1S)-1,4-anhydro-1-(3-methoxynaphthalen-2-yl)-5-O-phosphono-D-ribitol
WCG
WCG
表記:(1S)-1,4-anhydro-5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-1-(3-methoxynaphthalen-2-yl)-D-ribitol
組成式:C16 H21 O14 P3
SMILES:COc2cc1ccccc1cc2C3C(C(C(COP(=O)(O)OP(O)(=O)OP(O)(O)=O)O3)O)O
InChi:InChI=1S/C16H21O14P3/c1-26-12-7-10-5-3-2-4-9(10)6-11(12)16-15(18)14(17)13(28-16)8-27-32(22,23)30-33(24,25)29-31(19,20)21/h2-7,13-18H,8H2,1H3,(H,22,23)(H,24,25)(H2,19,20,21)/t13-,14-,15-,16+/m1/s1
定義日:2020-10-13
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:(1S)-1,4-anhydro-5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-1-(3-methoxynaphthalen-2-yl)-D-ribitol
J9R
J9R
表記:4-(1-methylpyrazol-4-yl)-7-[[(2~{S})-2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide
組成式:C20 H20 F3 N5 O2
SMILES:Cn1cc(cn1)c2cc(nc3cc(CN4CCO[CH](C4)C(F)(F)F)ccc23)C(N)=O
InChi:InChI=1S/C20H20F3N5O2/c1-27-10-13(8-25-27)15-7-17(19(24)29)26-16-6-12(2-3-14(15)16)9-28-4-5-30-18(11-28)20(21,22)23/h2-3,6-8,10,18H,4-5,9,11H2,1H3,(H2,24,29)/t18-/m0/s1
定義日:2021-04-30
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:4-(1-methylpyrazol-4-yl)-7-[[(2~{S})-2-(trifluoromethyl)morpholin-4-yl]methyl]quinoline-2-carboxamide
J9U
J9U
表記:(8~{R})-4-[2,4-bis(fluoranyl)phenyl]-8-methyl-7-[(2-methylpyrazol-3-yl)methyl]-6,8-dihydro-5~{H}-1,7-naphthyridine-2-carboxamide
組成式:C21 H21 F2 N5 O
SMILES:C[CH]1N(CCc2c1nc(cc2c3ccc(F)cc3F)C(N)=O)Cc4ccnn4C
InChi:InChI=1S/C21H21F2N5O/c1-12-20-16(6-8-28(12)11-14-5-7-25-27(14)2)17(10-19(26-20)21(24)29)15-4-3-13(22)9-18(15)23/h3-5,7,9-10,12H,6,8,11H2,1-2H3,(H2,24,29)/t12-/m1/s1
定義日:2021-04-30
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:(8~{R})-4-[2,4-bis(fluoranyl)phenyl]-8-methyl-7-[(2-methylpyrazol-3-yl)methyl]-6,8-dihydro-5~{H}-1,7-naphthyridine-2-carboxamide
V31
V31
表記:5-bromanyl-2-[(phenylmethyl)sulfonylamino]benzoic acid
組成式:C14 H12 Br N O4 S
SMILES:OC(=O)c1cc(Br)ccc1N[S](=O)(=O)Cc2ccccc2
InChi:InChI=1S/C14H12BrNO4S/c15-11-6-7-13(12(8-11)14(17)18)16-21(19,20)9-10-4-2-1-3-5-10/h1-8,16H,9H2,(H,17,18)
定義日:2020-06-10
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:5-bromanyl-2-[(phenylmethyl)sulfonylamino]benzoic acid
V41
V41
表記:(2R,3Z)-3-amino-3-imino-2-[(E)-phenyldiazenyl]propanamide
組成式:C9 H11 N5 O
SMILES:N(=N/C(C(N)=O)/C(N)=N)c1ccccc1
InChi:InChI=1S/C9H11N5O/c10-8(11)7(9(12)15)14-13-6-4-2-1-3-5-6/h1-5,7H,(H3,10,11)(H2,12,15)/b14-13+/t7-/m1/s1
定義日:2020-06-22
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:(2R,3Z)-3-amino-3-imino-2-[(E)-phenyldiazenyl]propanamide
WG1
WG1
表記:6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-{[1-(methylsulfonyl)piperidin-4-yl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one
組成式:C20 H27 F2 N5 O4 S
SMILES:c2nc(NC1CCN(CC1)S(C)(=O)=O)nc3c2C=C(C(N3C4CCCC4(C)O)=O)C(F)F
InChi:InChI=1S/C20H27F2N5O4S/c1-20(29)7-3-4-15(20)27-17-12(10-14(16(21)22)18(27)28)11-23-19(25-17)24-13-5-8-26(9-6-13)32(2,30)31/h10-11,13,15-16,29H,3-9H2,1-2H3,(H,23,24,25)/t15-,20-/m1/s1
定義日:2020-10-27
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-{[1-(methylsulfonyl)piperidin-4-yl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one
QDZ
QDZ
表記:~{N},~{N}-dimethyl-1-[1-[2-(1-methylindol-4-yl)-3~{H}-imidazo[4,5-b]pyridin-7-yl]pyrazol-4-yl]methanamine
組成式:C21 H21 N7
SMILES:CN(C)Cc1cnn(c1)c2ccnc3[nH]c(nc23)c4cccc5n(C)ccc45
InChi:InChI=1S/C21H21N7/c1-26(2)12-14-11-23-28(13-14)18-7-9-22-21-19(18)24-20(25-21)16-5-4-6-17-15(16)8-10-27(17)3/h4-11,13H,12H2,1-3H3,(H,22,24,25)
定義日:2020-06-09
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:~{N},~{N}-dimethyl-1-[1-[2-(1-methylindol-4-yl)-3~{H}-imidazo[4,5-b]pyridin-7-yl]pyrazol-4-yl]methanamine
QE2
QE2
表記:5-fluoranyl-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoic acid
組成式:C17 H16 F N O4 S
SMILES:OC(=O)c1cc(F)ccc1N[S](=O)(=O)c2ccc3CCCCc3c2
InChi:InChI=1S/C17H16FNO4S/c18-13-6-8-16(15(10-13)17(20)21)19-24(22,23)14-7-5-11-3-1-2-4-12(11)9-14/h5-10,19H,1-4H2,(H,20,21)
定義日:2020-06-09
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:5-fluoranyl-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoic acid
QE5
QE5
表記:2-[(3,4-dimethylphenyl)sulfonylamino]-5-fluoranyl-benzoic acid
組成式:C15 H14 F N O4 S
SMILES:Cc1ccc(cc1C)[S](=O)(=O)Nc2ccc(F)cc2C(O)=O
InChi:InChI=1S/C15H14FNO4S/c1-9-3-5-12(7-10(9)2)22(20,21)17-14-6-4-11(16)8-13(14)15(18)19/h3-8,17H,1-2H3,(H,18,19)
定義日:2020-06-10
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:2-[(3,4-dimethylphenyl)sulfonylamino]-5-fluoranyl-benzoic acid
QEK
QEK
表記:2-[[3-chloranyl-4-[(1~{H}-indazol-3-ylcarbonylamino)methyl]phenyl]sulfonylamino]-5-methyl-benzoic acid
組成式:C23 H19 Cl N4 O5 S
SMILES:Cc1ccc(N[S](=O)(=O)c2ccc(CNC(=O)c3n[nH]c4ccccc34)c(Cl)c2)c(c1)C(O)=O
InChi:InChI=1S/C23H19ClN4O5S/c1-13-6-9-20(17(10-13)23(30)31)28-34(32,33)15-8-7-14(18(24)11-15)12-25-22(29)21-16-4-2-3-5-19(16)26-27-21/h2-11,28H,12H2,1H3,(H,25,29)(H,26,27)(H,30,31)
定義日:2020-06-10
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:2-[[3-chloranyl-4-[(1~{H}-indazol-3-ylcarbonylamino)methyl]phenyl]sulfonylamino]-5-methyl-benzoic acid
QEN
QEN
表記:5-bromanyl-2-(naphthalen-2-ylsulfonylamino)benzoic acid
組成式:C17 H12 Br N O4 S
SMILES:OC(=O)c1cc(Br)ccc1N[S](=O)(=O)c2ccc3ccccc3c2
InChi:InChI=1S/C17H12BrNO4S/c18-13-6-8-16(15(10-13)17(20)21)19-24(22,23)14-7-5-11-3-1-2-4-12(11)9-14/h1-10,19H,(H,20,21)
定義日:2020-06-10
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:5-bromanyl-2-(naphthalen-2-ylsulfonylamino)benzoic acid
QEZ
QEZ
表記:5-bromanyl-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoic acid
組成式:C17 H16 Br N O4 S
SMILES:OC(=O)c1cc(Br)ccc1N[S](=O)(=O)c2ccc3CCCCc3c2
InChi:InChI=1S/C17H16BrNO4S/c18-13-6-8-16(15(10-13)17(20)21)19-24(22,23)14-7-5-11-3-1-2-4-12(11)9-14/h5-10,19H,1-4H2,(H,20,21)
定義日:2020-06-11
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:5-bromanyl-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoic acid
QF8
QF8
表記:~{N},1-dimethyl-5-[[4-[3-methyl-4-[[(3~{R})-pyrrolidin-3-yl]amino]pyrazol-1-yl]pyrimidin-2-yl]amino]indazole-3-carboxamide
組成式:C22 H26 N10 O
SMILES:CNC(=O)c1nn(C)c2ccc(Nc3nccc(n3)n4cc(N[CH]5CCNC5)c(C)n4)cc12
InChi:InChI=1S/C22H26N10O/c1-13-17(26-15-6-8-24-11-15)12-32(29-13)19-7-9-25-22(28-19)27-14-4-5-18-16(10-14)20(21(33)23-2)30-31(18)3/h4-5,7,9-10,12,15,24,26H,6,8,11H2,1-3H3,(H,23,33)(H,25,27,28)/t15-/m1/s1
定義日:2020-06-15
最終更新日:2021-06-18
公開日:2021-06-23
識別子（ID）:~{N},1-dimethyl-5-[[4-[3-methyl-4-[[(3~{R})-pyrrolidin-3-yl]amino]pyrazol-1-yl]pyrimidin-2-yl]amino]indazole-3-carboxamide

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件を2024-10-16に公開中

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