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4OW
4OW
表記:N-[2-chloro-5-({2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl}amino)phenyl]-2-methylpropane-2-sulfonamide
組成式:C27 H34 Cl F N6 O2 S
SMILES:CN1CCC(CC1)c1ccc(Nc2nc(Nc3ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c3)c(C)cn2)cc1F
InChi:InChI=1S/C27H34ClFN6O2S/c1-17-16-30-26(32-19-6-8-21(23(29)14-19)18-10-12-35(5)13-11-18)33-25(17)31-20-7-9-22(28)24(15-20)34-38(36,37)27(2,3)4/h6-9,14-16,18,34H,10-13H2,1-5H3,(H2,30,31,32,33)
定義日:2021-07-13
最終更新日:2021-07-16
公開日:2021-07-21
識別子（ID）:N-[2-chloro-5-({2-[3-fluoro-4-(1-methylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl}amino)phenyl]-2-methylpropane-2-sulfonamide
HS0
HS0
表記:6-bromanyl-1~{H}-indazol-4-amine
組成式:C7 H6 Br N3
SMILES:Nc1cc(Br)cc2[nH]ncc12
InChi:InChI=1S/C7H6BrN3/c8-4-1-6(9)5-3-10-11-7(5)2-4/h1-3H,9H2,(H,10,11)
定義日:2021-01-29
最終更新日:2021-07-16
公開日:2021-07-21
識別子（ID）:6-bromanyl-1~{H}-indazol-4-amine
HU0
HU0
表記:4-[[(6-bromanyl-1~{H}-indazol-4-yl)amino]methyl]phenol
組成式:C14 H12 Br N3 O
SMILES:Oc1ccc(CNc2cc(Br)cc3[nH]ncc23)cc1
InChi:InChI=1S/C14H12BrN3O/c15-10-5-13(12-8-17-18-14(12)6-10)16-7-9-1-3-11(19)4-2-9/h1-6,8,16,19H,7H2,(H,17,18)
定義日:2021-02-01
最終更新日:2021-07-16
公開日:2021-07-21
識別子（ID）:4-[[(6-bromanyl-1~{H}-indazol-4-yl)amino]methyl]phenol
HU3
HU3
表記:(1~{S},2~{R})-2-[[(6-bromanyl-1~{H}-indazol-4-yl)amino]methyl]cyclohexan-1-ol
組成式:C14 H18 Br N3 O
SMILES:O[CH]1CCCC[CH]1CNc2cc(Br)cc3[nH]ncc23
InChi:InChI=1S/C14H18BrN3O/c15-10-5-12(11-8-17-18-13(11)6-10)16-7-9-3-1-2-4-14(9)19/h5-6,8-9,14,16,19H,1-4,7H2,(H,17,18)/t9-,14+/m1/s1
定義日:2021-02-01
最終更新日:2021-07-16
公開日:2021-07-21
識別子（ID）:(1~{S},2~{R})-2-[[(6-bromanyl-1~{H}-indazol-4-yl)amino]methyl]cyclohexan-1-ol
HU6
HU6
表記:(1~{R},2~{S})-2-[[(6-bromanyl-1~{H}-indazol-4-yl)amino]methyl]cyclohexan-1-ol
組成式:C14 H18 Br N3 O
SMILES:O[CH]1CCCC[CH]1CNc2cc(Br)cc3[nH]ncc23
InChi:InChI=1S/C14H18BrN3O/c15-10-5-12(11-8-17-18-13(11)6-10)16-7-9-3-1-2-4-14(9)19/h5-6,8-9,14,16,19H,1-4,7H2,(H,17,18)/t9-,14+/m0/s1
定義日:2021-02-01
最終更新日:2021-07-16
公開日:2021-07-21
識別子（ID）:(1~{R},2~{S})-2-[[(6-bromanyl-1~{H}-indazol-4-yl)amino]methyl]cyclohexan-1-ol
HU9
HU9
表記:(1~{R},2~{S})-2-[[(5-bromanyl-1~{H}-indazol-4-yl)amino]methyl]cyclohexan-1-ol
組成式:C14 H18 Br N3 O
SMILES:O[CH]1CCCC[CH]1CNc2c(Br)ccc3[nH]ncc23
InChi:InChI=1S/C14H18BrN3O/c15-11-5-6-12-10(8-17-18-12)14(11)16-7-9-3-1-2-4-13(9)19/h5-6,8-9,13,16,19H,1-4,7H2,(H,17,18)/t9-,13+/m0/s1
定義日:2021-02-01
最終更新日:2021-07-16
公開日:2021-07-21
識別子（ID）:(1~{R},2~{S})-2-[[(5-bromanyl-1~{H}-indazol-4-yl)amino]methyl]cyclohexan-1-ol
HUC
HUC
表記:6-bromanyl-~{N}-[[(1~{S},2~{S})-2-chloranylcyclohexyl]methyl]-1~{H}-indazol-4-amine
組成式:C14 H17 Br Cl N3
SMILES:Cl[CH]1CCCC[CH]1CNc2cc(Br)cc3[nH]ncc23
InChi:InChI=1S/C14H17BrClN3/c15-10-5-13(11-8-18-19-14(11)6-10)17-7-9-3-1-2-4-12(9)16/h5-6,8-9,12,17H,1-4,7H2,(H,18,19)/t9-,12-/m0/s1
定義日:2021-02-01
最終更新日:2021-07-16
公開日:2021-07-21
識別子（ID）:6-bromanyl-~{N}-[[(1~{S},2~{S})-2-chloranylcyclohexyl]methyl]-1~{H}-indazol-4-amine
L9K
L9K
表記:(~{E})-~{N}-(1-benzofuran-4-ylmethyl)-8-(4-methylsulfonylphenyl)-6~{H}-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine
組成式:C21 H17 N5 O3 S
SMILES:C[S](=O)(=O)c1ccc(cc1)C2=CNC(=NCc3cccc4occc34)n5cnnc25
InChi:InChI=1S/C21H17N5O3S/c1-30(27,28)16-7-5-14(6-8-16)18-12-23-21(26-13-24-25-20(18)26)22-11-15-3-2-4-19-17(15)9-10-29-19/h2-10,12-13H,11H2,1H3,(H,22,23)
定義日:2019-08-01
最終更新日:2021-07-12
公開日:2019-09-25
識別子（ID）:(~{E})-~{N}-(1-benzofuran-4-ylmethyl)-8-(4-methylsulfonylphenyl)-6~{H}-[1,2,4]triazolo[4,3-c]pyrimidin-5-imine
Z3D
Z3D
表記:(1R,2R,3S,4S,6R)-4-amino-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl alpha-D-glucopyranoside
組成式:C13 H25 N O9
SMILES:OCC1CC(N)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O
InChi:InChI=1S/C13H25NO9/c14-5-1-4(2-15)12(10(20)7(5)17)23-13-11(21)9(19)8(18)6(3-16)22-13/h4-13,15-21H,1-3,14H2/t4-,5+,6-,7+,8-,9+,10-,11-,12-,13-/m1/s1
定義日:2021-04-07
最終更新日:2021-07-09
公開日:2021-07-14
識別子（ID）:(1R,2R,3S,4S,6R)-4-amino-2,3-dihydroxy-6-(hydroxymethyl)cyclohexyl alpha-D-glucopyranoside
VEH
VEH
表記:6-[[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfamoyl)-1-oxidanylidene-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]amino]-N-[3-(dimethylamino)propyl]pyridine-2-carboxamide
組成式:C29 H37 N7 O4 S2
SMILES:CN[S](=O)(=O)c1cc(cc2CN([CH](C)C3CC3)C(=O)c12)c4sc(Nc5cccc(n5)C(=O)NCCCN(C)C)nc4C
InChi:InChI=1S/C29H37N7O4S2/c1-17-26(41-29(32-17)34-24-9-6-8-22(33-24)27(37)31-12-7-13-35(4)5)20-14-21-16-36(18(2)19-10-11-19)28(38)25(21)23(15-20)42(39,40)30-3/h6,8-9,14-15,18-19,30H,7,10-13,16H2,1-5H3,(H,31,37)(H,32,33,34)/t18-/m0/s1
定義日:2021-05-11
最終更新日:2021-07-09
公開日:2021-07-14
識別子（ID）:6-[[5-[2-[(1~{S})-1-cyclopropylethyl]-7-(methylsulfamoyl)-1-oxidanylidene-3~{H}-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]amino]-~{N}-[3-(dimethylamino)propyl]pyridine-2-carboxamide
VEN
VEN
表記:2-[(1S)-1-cyclopropylethyl]-5-[4-methyl-2-[[6-(2-oxidanylidenepyrrolidin-1-yl)pyridin-2-yl]amino]-1,3-thiazol-5-yl]-7-methylsulfonyl-3H-isoindol-1-one
組成式:C27 H29 N5 O4 S2
SMILES:C[CH](C1CC1)N2Cc3cc(cc(c3C2=O)[S](C)(=O)=O)c4sc(Nc5cccc(n5)N6CCCC6=O)nc4C
InChi:InChI=1S/C27H29N5O4S2/c1-15-25(37-27(28-15)30-21-6-4-7-22(29-21)31-11-5-8-23(31)33)18-12-19-14-32(16(2)17-9-10-17)26(34)24(19)20(13-18)38(3,35)36/h4,6-7,12-13,16-17H,5,8-11,14H2,1-3H3,(H,28,29,30)/t16-/m0/s1
別名:141754136
定義日:2021-05-11
最終更新日:2021-07-09
公開日:2021-07-14
識別子（ID）:2-[(1~{S})-1-cyclopropylethyl]-5-[4-methyl-2-[[6-(2-oxidanylidenepyrrolidin-1-yl)pyridin-2-yl]amino]-1,3-thiazol-5-yl]-7-methylsulfonyl-3~{H}-isoindol-1-one
VEQ
VEQ
表記:N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[[4-[(dimethylamino)methyl]phenyl]sulfamoyl]-1-oxidanylidene-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]ethanamide
組成式:C28 H33 N5 O4 S2
SMILES:C[CH](C1CC1)N2Cc3cc(cc(c3C2=O)[S](=O)(=O)Nc4ccc(CN(C)C)cc4)c5sc(NC(C)=O)nc5C
InChi:InChI=1S/C28H33N5O4S2/c1-16-26(38-28(29-16)30-18(3)34)21-12-22-15-33(17(2)20-8-9-20)27(35)25(22)24(13-21)39(36,37)31-23-10-6-19(7-11-23)14-32(4)5/h6-7,10-13,17,20,31H,8-9,14-15H2,1-5H3,(H,29,30,34)/t17-/m0/s1
定義日:2021-05-11
最終更新日:2021-07-09
公開日:2021-07-14
識別子（ID）:~{N}-[5-[2-[(1~{S})-1-cyclopropylethyl]-7-[[4-[(dimethylamino)methyl]phenyl]sulfamoyl]-1-oxidanylidene-3~{H}-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]ethanamide
VEW
VEW
表記:N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(3-methylsulfonylphenyl)sulfamoyl]-1-oxidanylidene-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]ethanamide
組成式:C26 H28 N4 O6 S3
SMILES:C[CH](C1CC1)N2Cc3cc(cc(c3C2=O)[S](=O)(=O)Nc4cccc(c4)[S](C)(=O)=O)c5sc(NC(C)=O)nc5C
InChi:InChI=1S/C26H28N4O6S3/c1-14-24(37-26(27-14)28-16(3)31)18-10-19-13-30(15(2)17-8-9-17)25(32)23(19)22(11-18)39(35,36)29-20-6-5-7-21(12-20)38(4,33)34/h5-7,10-12,15,17,29H,8-9,13H2,1-4H3,(H,27,28,31)/t15-/m0/s1
定義日:2021-05-12
最終更新日:2021-07-09
公開日:2021-07-14
識別子（ID）:~{N}-[5-[2-[(1~{S})-1-cyclopropylethyl]-7-[(3-methylsulfonylphenyl)sulfamoyl]-1-oxidanylidene-3~{H}-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]ethanamide
WBY
WBY
表記:6-hydroxy-2-methyl[1,3]thiazolo[4,5-d]pyrimidine-5,7(4H,6H)-dione
組成式:C6 H5 N3 O3 S
SMILES:Cc2nc1c(C(N(C(N1)=O)O)=O)s2
InChi:InChI=1S/C6H5N3O3S/c1-2-7-4-3(13-2)5(10)9(12)6(11)8-4/h12H,1H3,(H,8,11)
定義日:2020-10-12
最終更新日:2021-07-09
公開日:2021-07-14
識別子（ID）:6-hydroxy-2-methyl[1,3]thiazolo[4,5-d]pyrimidine-5,7(4H,6H)-dione
U7Z
U7Z
表記:4-[4-(2-chlorophenyl)carbonylpiperazin-1-yl]carbonylbenzenesulfonamide
組成式:C18 H18 Cl N3 O4 S
SMILES:N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCN(CC2)C(=O)c3ccccc3Cl
InChi:InChI=1S/C18H18ClN3O4S/c19-16-4-2-1-3-15(16)18(24)22-11-9-21(10-12-22)17(23)13-5-7-14(8-6-13)27(20,25)26/h1-8H,9-12H2,(H2,20,25,26)
別名:4-(4-aroylpiperazine-1-carbonyl)benzenesulfonamide derivative
定義日:2021-01-28
最終更新日:2021-07-09
公開日:2021-07-14
識別子（ID）:4-[4-(2-chlorophenyl)carbonylpiperazin-1-yl]carbonylbenzenesulfonamide
ZRD
ZRD
表記:(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(1,2-thiazol-5-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine
組成式:C13 H13 F N6 S2
SMILES:Fc1cnc(nc1)N1CC2(N=C(N)SCC2C1)c1ccns1
InChi:InChI=1S/C13H13FN6S2/c14-9-3-16-12(17-4-9)20-5-8-6-21-11(15)19-13(8,7-20)10-1-2-18-22-10/h1-4,8H,5-7H2,(H2,15,19)/t8-,13-/m0/s1
定義日:2021-05-25
最終更新日:2021-07-09
公開日:2021-07-14
識別子（ID）:(4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(1,2-thiazol-5-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine
YOJ
YOJ
表記:5-[(5'-{1-(4-carboxy-1,3-thiazol-2-yl)-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-1H-pyrazol-3-yl}-2'-fluoro[1,1'-biphenyl]-4-yl)oxy]-1H-1,2,3-triazole-4-carboxylic acid
組成式:C33 H25 F2 N7 O7 S2
SMILES:O=C(O)c1nn[NH]c1Oc1ccc(cc1)c1cc(ccc1F)c1nn(c2nc(cs2)C(=O)O)c(CC2CC2)c1Cc1ccc(c(F)c1)S(N)(=O)=O
InChi:InChI=1S/C33H25F2N7O7S2/c34-23-9-6-19(14-21(23)18-4-7-20(8-5-18)49-30-29(32(45)46)38-41-39-30)28-22(11-17-3-10-27(24(35)12-17)51(36,47)48)26(13-16-1-2-16)42(40-28)33-37-25(15-50-33)31(43)44/h3-10,12,14-16H,1-2,11,13H2,(H,43,44)(H,45,46)(H2,36,47,48)(H,38,39,41)
定義日:2021-03-17
最終更新日:2021-07-09
公開日:2021-07-14
識別子（ID）:5-[(5'-{1-(4-carboxy-1,3-thiazol-2-yl)-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-1H-pyrazol-3-yl}-2'-fluoro[1,1'-biphenyl]-4-yl)oxy]-1H-1,2,3-triazole-4-carboxylic acid
ZD1
ZD1
表記:(1R,4S,5S,6R)-4-amino-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl alpha-D-glucopyranoside
組成式:C13 H23 N O9
SMILES:OCC1=CC(N)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O
InChi:InChI=1S/C13H23NO9/c14-5-1-4(2-15)12(10(20)7(5)17)23-13-11(21)9(19)8(18)6(3-16)22-13/h1,5-13,15-21H,2-3,14H2/t5-,6+,7-,8+,9-,10+,11+,12+,13+/m0/s1
定義日:2021-04-14
最終更新日:2021-07-09
公開日:2021-07-14
識別子（ID）:(1R,4S,5S,6R)-4-amino-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl alpha-D-glucopyranoside
XWV
XWV
表記:5-{4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(S-methylsulfonimidoyl)cyclopropyl]pyrimidin-2-yl}isoquinoline
組成式:C22 H25 N5 O2 S
SMILES:C1(N(CCOC1)c5cc(C2(CC2)S(C)(=N)=O)nc(c4cccc3c4ccnc3)n5)C
InChi:InChI=1S/C22H25N5O2S/c1-15-14-29-11-10-27(15)20-12-19(22(7-8-22)30(2,23)28)25-21(26-20)18-5-3-4-16-13-24-9-6-17(16)18/h3-6,9,12-13,15,23H,7-8,10-11,14H2,1-2H3/t15-,30-/m1/s1
定義日:2021-01-18
最終更新日:2021-07-09
公開日:2021-07-14
識別子（ID）:5-{4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(S-methylsulfonimidoyl)cyclopropyl]pyrimidin-2-yl}isoquinoline
XWY
XWY
表記:(3R)-3-methyl-4-{6-[1-(S-methylsulfonimidoyl)cyclopropyl]-2-(naphthalen-1-yl)pyrimidin-4-yl}morpholine
組成式:C23 H26 N4 O2 S
SMILES:C5(N(c4cc(C1(CC1)S(C)(=N)=O)nc(c3cccc2c3cccc2)n4)CCOC5)C
InChi:InChI=1S/C23H26N4O2S/c1-16-15-29-13-12-27(16)21-14-20(23(10-11-23)30(2,24)28)25-22(26-21)19-9-5-7-17-6-3-4-8-18(17)19/h3-9,14,16,24H,10-13,15H2,1-2H3/t16-,30-/m1/s1
定義日:2021-01-18
最終更新日:2021-07-09
公開日:2021-07-14
識別子（ID）:(3R)-3-methyl-4-{6-[1-(S-methylsulfonimidoyl)cyclopropyl]-2-(naphthalen-1-yl)pyrimidin-4-yl}morpholine
ZGM
ZGM
表記:(4S)-4-hydroxy-2-oxoheptanedioic acid
組成式:C7 H10 O6
SMILES:O=C(CC(O)CCC(O)=O)C(=O)O
InChi:InChI=1S/C7H10O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h4,8H,1-3H2,(H,10,11)(H,12,13)/t4-/m0/s1
定義日:2021-04-20
最終更新日:2021-07-09
公開日:2021-07-14
識別子（ID）:(4S)-4-hydroxy-2-oxoheptanedioic acid
V6M
V6M
表記:7-methyl-3-phenyl-1H-indole-2-carboxylic acid
組成式:C16 H13 N O2
SMILES:c2(c(c1ccccc1)c3c(n2)c(ccc3)C)C(O)=O
InChi:InChI=1S/C16H13NO2/c1-10-6-5-9-12-13(11-7-3-2-4-8-11)15(16(18)19)17-14(10)12/h2-9,17H,1H3,(H,18,19)
定義日:2020-07-09
最終更新日:2021-07-09
公開日:2021-07-14
識別子（ID）:7-methyl-3-phenyl-1H-indole-2-carboxylic acid
XXV
XXV
表記:1-{6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl}cyclopropane-1-sulfonamide
組成式:C19 H22 N6 O3 S
SMILES:C1(N(CCOC1)c5cc(C2(CC2)S(N)(=O)=O)nc(c4ccnc3c4ccn3)n5)C
InChi:InChI=1S/C19H22N6O3S/c1-12-11-28-9-8-25(12)16-10-15(19(4-5-19)29(20,26)27)23-18(24-16)14-3-7-22-17-13(14)2-6-21-17/h2-3,6-7,10,12H,4-5,8-9,11H2,1H3,(H,21,22)(H2,20,26,27)/t12-/m1/s1
定義日:2021-01-18
最終更新日:2021-07-09
公開日:2021-07-14
識別子（ID）:1-{6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl}cyclopropane-1-sulfonamide
V6P
V6P
表記:3-phenoxyphenol
組成式:C12 H10 O2
SMILES:c1c(cccc1O)Oc2ccccc2
InChi:InChI=1S/C12H10O2/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9,13H
定義日:2020-07-09
最終更新日:2021-07-09
公開日:2021-07-14
識別子（ID）:3-phenoxyphenol
V6S
V6S
表記:4-(3-hydroxyphenoxy)benzoic acid
組成式:C13 H10 O4
SMILES:c1c(cc(cc1)Oc2ccc(cc2)C(O)=O)O
InChi:InChI=1S/C13H10O4/c14-10-2-1-3-12(8-10)17-11-6-4-9(5-7-11)13(15)16/h1-8,14H,(H,15,16)
定義日:2020-07-09
最終更新日:2021-07-09
公開日:2021-07-14
識別子（ID）:4-(3-hydroxyphenoxy)benzoic acid

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