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EZ6
EZ6
表記:1-[5-[6-fluoranyl-8-(methylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]cyclopropane-1-carboxylic acid
組成式:C24 H17 F4 N7 O2
SMILES:CNc1cc(F)cc2c1[nH]c3ncc(c4cnc(nc4)C5(CC5)C(O)=O)c(n6ccc(n6)C(F)(F)F)c23
InChi:InChI=1S/C24H17F4N7O2/c1-29-15-7-12(25)6-13-17-19(35-5-2-16(34-35)24(26,27)28)14(10-30-20(17)33-18(13)15)11-8-31-21(32-9-11)23(3-4-23)22(36)37/h2,5-10,29H,3-4H2,1H3,(H,30,33)(H,36,37)
定義日:2020-02-27
最終更新日:2020-08-28
公開日:2020-09-02
識別子(ID):1-[5-[6-fluoranyl-8-(methylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9~{H}-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]cyclopropane-1-carboxylic acid
EZ9
EZ9
表記:3-[5-[8-(ethylamino)-6-fluoranyl-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]oxy-2,2-dimethyl-propanoic acid
組成式:C26 H23 F4 N7 O3
SMILES:CCNc1cc(F)cc2c1[nH]c3ncc(c4cnc(OCC(C)(C)C(O)=O)nc4)c(n5ccc(n5)C(F)(F)F)c23
InChi:InChI=1S/C26H23F4N7O3/c1-4-31-17-8-14(27)7-15-19-21(37-6-5-18(36-37)26(28,29)30)16(11-32-22(19)35-20(15)17)13-9-33-24(34-10-13)40-12-25(2,3)23(38)39/h5-11,31H,4,12H2,1-3H3,(H,32,35)(H,38,39)
定義日:2020-02-27
最終更新日:2020-08-28
公開日:2020-09-02
識別子(ID):3-[5-[8-(ethylamino)-6-fluoranyl-4-[3-(trifluoromethyl)pyrazol-1-yl]-9~{H}-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]oxy-2,2-dimethyl-propanoic acid
YR0
YR0
表記:7-cyclopentyl-N,N-dimethyl-2-({4-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
組成式:C31 H32 N6 O4 S
SMILES:O=C2C=C(N1CCOCC1)Oc3c(csc23)c4ccc(cc4)Nc5ncc6cc(C(=O)N(C)C)n(c6n5)C7CCCC7
InChi:InChI=1S/C31H32N6O4S/c1-35(2)30(39)24-15-20-17-32-31(34-29(20)37(24)22-5-3-4-6-22)33-21-9-7-19(8-10-21)23-18-42-28-25(38)16-26(41-27(23)28)36-11-13-40-14-12-36/h7-10,15-18,22H,3-6,11-14H2,1-2H3,(H,32,33,34)
定義日:2020-05-11
最終更新日:2020-08-21
公開日:2020-08-26
識別子(ID):7-cyclopentyl-N,N-dimethyl-2-({4-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
FFR
FFR
表記:2-[[4-[6-[(4-cyano-2-fluoranyl-phenyl)methoxy]pyridin-2-yl]-3,6-dihydro-2~{H}-pyridin-1-yl]methyl]-3-[[(2~{S})-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
組成式:C30 H27 F N6 O4
SMILES:OC(=O)c1ccc2nc(CN3CCC(=CC3)c4cccc(OCc5ccc(cc5F)C#N)n4)n(C[CH]6CCO6)c2n1
InChi:InChI=1S/C30H27FN6O4/c31-23-14-19(15-32)4-5-21(23)18-41-28-3-1-2-24(34-28)20-8-11-36(12-9-20)17-27-33-25-6-7-26(30(38)39)35-29(25)37(27)16-22-10-13-40-22/h1-8,14,22H,9-13,16-18H2,(H,38,39)/t22-/m0/s1
定義日:2020-05-11
最終更新日:2020-08-21
公開日:2020-08-26
識別子(ID):2-[[4-[6-[(4-cyano-2-fluoranyl-phenyl)methoxy]pyridin-2-yl]-3,6-dihydro-2~{H}-pyridin-1-yl]methyl]-3-[[(2~{S})-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
E4U
E4U
表記:[(1~{R})-1-[[(2~{S})-2-[[2,5-bis(chloranyl)phenyl]carbonylamino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-3-methyl-butyl]boronic acid
組成式:C23 H26 B Cl2 N3 O4
SMILES:CC(C)C[CH](NC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)c3cc(Cl)ccc3Cl)B(O)O
InChi:InChI=1S/C23H26BCl2N3O4/c1-13(2)9-21(24(32)33)29-23(31)20(10-14-12-27-19-6-4-3-5-16(14)19)28-22(30)17-11-15(25)7-8-18(17)26/h3-8,11-13,20-21,27,32-33H,9-10H2,1-2H3,(H,28,30)(H,29,31)/t20-,21-/m0/s1
定義日:2019-10-16
最終更新日:2020-08-21
公開日:2020-08-26
識別子(ID):[(1~{R})-1-[[(2~{S})-2-[[2,5-bis(chloranyl)phenyl]carbonylamino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-3-methyl-butyl]boronic acid
P5T
P5T
表記:Meta-Nidocarborane propyl-sulfonamide
組成式:C5 H8 B9 N O2 S
SMILES:N[S](=O)(=O)CCC[C+]123[B]45[B-]67[C]89[B]1%10[B]8%11%12[B]69%13[B]47%14[B]25%15[B]3%10%11[B]%12%13%14%15
InChi:InChI=1S/C5H8B9NO2S/c15-18(16,17)3-1-2-5-6-4-7-8(5)12(5)11(5,6)9(4,6)10(4,7)13(7,8,12)14(9,10,11)12/h1-3H2,(H2,15,16,17)
定義日:2020-04-15
最終更新日:2020-08-14
公開日:2020-08-19
P6Q
P6Q
表記:Meta-Carborane propyl-sulfonamide
組成式:C5 H8 B10 N O2 S
SMILES:N[S](=O)(=O)CCC[C]123B4[B-]15[B+]67B8[B+]9%10B6[C+]57%11B%12[B-]9([B-]2%11%12)[B]348%10
InChi:InChI=1S/C5H8B10NO2S/c16-19(17,18)3-1-2-4-8-11(4)5-6-10(4,5)14(6)13-7(5)12(5,11)9(13)15(4,8,13)14/h1-3H2,(H2,16,17,18)
定義日:2020-04-16
最終更新日:2020-08-14
公開日:2020-08-19
P7H
P7H
表記:Meta-Carborane di-propyl-sulfonamide
組成式:C8 H16 B10 N2 O4 S2
SMILES:N[S](=O)(=O)CCC[C]1234[B]567[B]89%10[B]5%11%12[B]8%13%14[B]9%15%16[B]16%10[B]2%15%17[B]3%18%19[B]47%11[B]%12%13%18[C]%14%16%17%19CCC[S](N)(=O)=O
InChi:InChI=1S/C8H16B10N2O4S2/c19-25(21,22)5-1-3-7-9-8(4-2-6-26(20,23)24)10(7,9)12(7)14(8,10)16(8)13(8,9)11(7,9)15(7,12)17(11,13,16)18(12,14,15)16/h1-6H2,(H2,19,21,22)(H2,20,23,24)
定義日:2020-04-16
最終更新日:2020-08-14
公開日:2020-08-19
P7Z
P7Z
表記:Ortho-Carborane di-propyl-sulfonamide
組成式:C8 H16 B10 N2 O4 S2
SMILES:N[S](=O)(=O)CCC[C]1234[B]567[B]89%10[B]%11%12%13[B]58%14[B]%11%15%16[B]%12%17%18[B]9%13%19[B]16%10[B]2%17%19[C]3%15%18(CCC[S](N)(=O)=O)[B]47%14%16
InChi:InChI=1S/C8H16B10N2O4S2/c19-25(21,22)5-1-3-7-8(4-2-6-26(20,23)24)9(7)11(7)12(7)10(7,8)14(8)13(8,9)15(9,11)17(11,12)16(10,12,14)18(13,14,15)17/h1-6H2,(H2,19,21,22)(H2,20,23,24)
定義日:2020-04-16
最終更新日:2020-08-14
公開日:2020-08-19
P82
P82
表記:Para-Carborane di-propyl-sulfonamide
組成式:C8 H16 B10 N2 O4 S2
SMILES:N[S](=O)(=O)CCC[C]1234[B]567[B]189[B]2%10%11[B]3%12%13[B]45%14[B]6%15%16[B]78%17[B]9%10%18[B]%11%12%19[B]%13%14%15[C]%16%17%18%19CCC[S](N)(=O)=O
InChi:InChI=1S/C8H16B10N2O4S2/c19-25(21,22)5-1-3-7-9-10(7)12(7)13(7)11(7,9)15(9)8(4-2-6-26(20,23)24)14(9,10,15)16(8,10,12)18(8,12,13)17(8,11,13)15/h1-6H2,(H2,19,21,22)(H2,20,23,24)
定義日:2020-04-16
最終更新日:2020-08-14
公開日:2020-08-19
P8B
P8B
表記:Para-Carborane propyl-sulfonamide
組成式:C5 H8 B10 N O2 S
SMILES:N[S](=O)(=O)CCC[C]1234[B]567[B]89%10[B]5%11%12[B]%13%14%15[B]%16%17%18[B]8%19([B]169[B]2%16%19[B]3%13%17[B]47%11%14)[C]%10%12%15%18
InChi:InChI=1S/C5H8B10NO2S/c16-19(17,18)3-1-2-5-11-6-4-7(6,11)9(4)10(4)8(4,6)12(5,6,11)14(5,8,10)15(5,9,10)13(5,7,9)11/h1-3H2,(H2,16,17,18)
定義日:2020-04-16
最終更新日:2020-08-14
公開日:2020-08-19
OGH
OGH
表記:4-[(1~{S},5~{R})-6-azanyl-3-azabicyclo[3.1.0]hexan-3-yl]-6-fluoranyl-~{N}-methyl-2-(2-methylpyrimidin-5-yl)oxy-9~{H}-pyrimido[4,5-b]indol-8-amine
組成式:C21 H21 F N8 O
SMILES:CNc1cc(F)cc2c1[nH]c3nc(Oc4cnc(C)nc4)nc(N5C[CH]6C(N)[CH]6C5)c23
InChi:InChI=1S/C21H21FN8O/c1-9-25-5-11(6-26-9)31-21-28-19-16(12-3-10(22)4-15(24-2)18(12)27-19)20(29-21)30-7-13-14(8-30)17(13)23/h3-6,13-14,17,24H,7-8,23H2,1-2H3,(H,27,28,29)/t13-,14+,17+
定義日:2020-03-05
最終更新日:2020-08-07
公開日:2020-08-12
識別子(ID):4-[(1~{S},5~{R})-6-azanyl-3-azabicyclo[3.1.0]hexan-3-yl]-6-fluoranyl-~{N}-methyl-2-(2-methylpyrimidin-5-yl)oxy-9~{H}-pyrimido[4,5-b]indol-8-amine
WXM
WXM
表記:2-[(3~{R},6~{S})-2,2-bis(oxidanyl)-3-(2-thiophen-2-ylethanoylamino)-1-oxa-2-boranuidacyclohex-6-yl]ethanoic acid
組成式:C12 H17 B N O6 S
SMILES:OC(=O)C[CH]1CC[CH](NC(=O)Cc2sccc2)[B-](O)(O)O1
InChi:InChI=1S/C12H17BNO6S/c15-11(7-9-2-1-5-21-9)14-10-4-3-8(6-12(16)17)20-13(10,18)19/h1-2,5,8,10,18-19H,3-4,6-7H2,(H,14,15)(H,16,17)/q-1/t8-,10-/m0/s1
定義日:2019-12-11
最終更新日:2020-08-07
公開日:2020-08-12
識別子(ID):2-[(3~{R},6~{S})-2,2-bis(oxidanyl)-3-(2-thiophen-2-ylethanoylamino)-1-oxa-2-boranuidacyclohex-6-yl]ethanoic acid
NDX
NDX
表記:[[(2~{R},3~{S},4~{R},5~{R})-5-[4-[(1~{S},3~{a}~{S},3~{b}~{S},5~{a}~{R},8~{S},9~{a}~{R},9~{b}~{S},11~{a}~{S})-1-(~{tert}-butylcarbamoyl)-9~{a},11~{a}-dimethyl-7-oxidanylidene-1,2,3,3~{a},3~{b},4,5,5~{a},6,8,9,9~{b},10,11-tetradecahydroindeno[5,4-f]quinolin-8-yl]-3-aminocarbonyl-4~{H}-pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate
組成式:C44 H66 N9 O19 P3
SMILES:CC(C)(C)NC(=O)[CH]1CC[CH]2[CH]3CC[CH]4NC(=O)[CH](C[C]4(C)[CH]3CC[C]12C)[CH]5C=CN(C=C5C(N)=O)[CH]6O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]7O[CH]([CH](O[P](O)(O)=O)[CH]7O)n8cnc9c(N)ncnc89)[CH](O)[CH]6O
InChi:InChI=1S/C44H66N9O19P3/c1-42(2,3)51-39(59)26-8-7-24-21-6-9-29-44(5,25(21)10-12-43(24,26)4)14-22(38(58)50-29)20-11-13-52(15-23(20)36(46)57)40-33(56)31(54)27(69-40)16-67-74(63,64)72-75(65,66)68-17-28-32(55)34(71-73(60,61)62)41(70-28)53-19-49-30-35(45)47-18-48-37(30)53/h11,13,15,18-22,24-29,31-34,40-41,54-56H,6-10,12,14,16-17H2,1-5H3,(H2,46,57)(H,50,58)(H,51,59)(H,63,64)(H,65,66)(H2,45,47,48)(H2,60,61,62)/t20-,21+,22+,24+,25+,26-,27-,28-,29-,31-,32-,33-,34-,40-,41-,43+,44-/m1/s1
定義日:2020-04-15
最終更新日:2020-07-31
公開日:2020-08-05
識別子(ID):[[(2~{R},3~{S},4~{R},5~{R})-5-[4-[(1~{S},3~{a}~{S},3~{b}~{S},5~{a}~{R},8~{S},9~{a}~{R},9~{b}~{S},11~{a}~{S})-1-(~{tert}-butylcarbamoyl)-9~{a},11~{a}-dimethyl-7-oxidanylidene-1,2,3,3~{a},3~{b},4,5,5~{a},6,8,9,9~{b},10,11-tetradecahydroindeno[5,4-f]quinolin-8-yl]-3-aminocarbonyl-4~{H}-pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate
UT4
UT4
表記:3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(piperazin-1-yl)-7H-thieno[3,2-b]pyran-7-one
組成式:C19 H18 N2 O4 S
SMILES:C2(C=C(N1CCNCC1)Oc3c2scc3c5ccc4OCCOc4c5)=O
InChi:InChI=1S/C19H18N2O4S/c22-14-10-17(21-5-3-20-4-6-21)25-18-13(11-26-19(14)18)12-1-2-15-16(9-12)24-8-7-23-15/h1-2,9-11,20H,3-8H2
定義日:2020-06-01
最終更新日:2020-07-31
公開日:2020-08-05
識別子(ID):3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(piperazin-1-yl)-7H-thieno[3,2-b]pyran-7-one
ZVP
ZVP
表記:7-[7-oxo-5-(piperazin-1-yl)-7H-thieno[3,2-b]pyran-3-yl]-N-[(pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
組成式:C26 H24 N4 O5 S
SMILES:C6Oc1c(cc(cc1C(NCc2cnccc2)=O)c5c4c(C(C=C(N3CCNCC3)O4)=O)sc5)OC6
InChi:InChI=1S/C26H24N4O5S/c31-20-12-22(30-6-4-27-5-7-30)35-24-19(15-36-25(20)24)17-10-18(23-21(11-17)33-8-9-34-23)26(32)29-14-16-2-1-3-28-13-16/h1-3,10-13,15,27H,4-9,14H2,(H,29,32)
定義日:2020-06-01
最終更新日:2020-07-31
公開日:2020-08-05
識別子(ID):7-[7-oxo-5-(piperazin-1-yl)-7H-thieno[3,2-b]pyran-3-yl]-N-[(pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
KV9
KV9
表記:7-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]-N-[(pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
組成式:C26 H23 N3 O6 S
SMILES:O1CCOc2c1cc(cc2C(=O)NCc3cnccc3)c4c5OC(=CC(=O)c5sc4)N6CCOCC6
InChi:InChI=1S/C26H23N3O6S/c30-20-12-22(29-4-6-32-7-5-29)35-24-19(15-36-25(20)24)17-10-18(23-21(11-17)33-8-9-34-23)26(31)28-14-16-2-1-3-27-13-16/h1-3,10-13,15H,4-9,14H2,(H,28,31)
定義日:2020-06-01
最終更新日:2020-07-31
公開日:2020-08-05
識別子(ID):7-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]-N-[(pyridin-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
J0V
J0V
表記:1,6,6-trimethyl-10,11-dioxo-6,7,8,9,10,11-hexahydrophenanthro[1,2-b]furan-2-sulfonic acid
組成式:C19 H18 O6 S
SMILES:c3c4c1c(c(C)c(o1)S(=O)(=O)O)C(=O)C(=O)c4c2c(C(C)(CCC2)C)c3
InChi:InChI=1S/C19H18O6S/c1-9-13-15(20)16(21)14-10-5-4-8-19(2,3)12(10)7-6-11(14)17(13)25-18(9)26(22,23)24/h6-7H,4-5,8H2,1-3H3,(H,22,23,24)
定義日:2018-08-02
最終更新日:2020-07-24
公開日:2020-07-29
識別子(ID):1,6,6-trimethyl-10,11-dioxo-6,7,8,9,10,11-hexahydrophenanthro[1,2-b]furan-2-sulfonic acid
5KV
5KV
表記:2-deoxy-6-O-sulfo-2-(sulfoamino)-beta-D-glucopyranose
組成式:C6 H13 N O11 S2
SMILES:OC1C(C(C(OC1COS(=O)(O)=O)O)NS(O)(=O)=O)O
InChi:InChI=1S/C6H13NO11S2/c8-4-2(1-17-20(14,15)16)18-6(10)3(5(4)9)7-19(11,12)13/h2-10H,1H2,(H,11,12,13)(H,14,15,16)/t2-,3-,4-,5-,6-/m1/s1
別名:6-O-sulfo-N-sulfo-beta-D-glucosamine
定義日:2015-10-15
最終更新日:2020-07-17
公開日:2015-11-18
識別子(ID):2-deoxy-6-O-sulfo-2-(sulfoamino)-beta-D-glucopyranose
X0X
X0X
表記:beta-D-talopyranuronic acid
組成式:C6 H10 O7
SMILES:O=C(O)C1OC(O)C(O)C(O)C1O
InChi:InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3-,4-,6+/m0/s1
別名:beta-D-taluronic acid
定義日:2015-03-30
最終更新日:2020-07-17
公開日:2015-12-23
識別子(ID):beta-D-talopyranuronic acid
XGP
XGP
表記:1-O-phosphono-beta-D-glucopyranose
組成式:C6 H13 O9 P
SMILES:O=P(O)(OC1OC(C(O)C(O)C1O)CO)O
InChi:InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6+/m1/s1
別名:1-O-phosphono-beta-D-glucose
定義日:2009-10-07
最終更新日:2020-07-17
識別子(ID):1-O-phosphono-beta-D-glucopyranose
XYP
XYP
表記:beta-D-xylopyranose
組成式:C5 H10 O5
SMILES:OC1C(O)COC(O)C1O
InChi:InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5-/m1/s1
別名:beta-D-xylose
定義日:1999-07-08
最終更新日:2020-07-17
識別子(ID):beta-D-xylopyranose
UEA
UEA
表記:beta-D-sorbofuranose
組成式:C6 H12 O6
SMILES:OC1(C(C(C(O1)CO)O)O)CO
InChi:InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6-/m1/s1
別名:beta-D-sorbose
定義日:2020-05-09
最終更新日:2020-07-17
公開日:2020-07-29
識別子(ID):beta-D-sorbofuranose
XYZ
XYZ
表記:beta-D-xylofuranose
組成式:C5 H10 O5
SMILES:OC1C(OC(O)C1O)CO
InChi:InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3+,4-,5-/m1/s1
別名:beta-D-xylose
定義日:2004-06-10
最終更新日:2020-07-17
識別子(ID):beta-D-xylofuranose
NG6
NG6
表記:2-acetamido-2-deoxy-6-O-sulfo-beta-D-galactopyranose
組成式:C8 H15 N O9 S
SMILES:O=S(=O)(O)OCC1OC(O)C(NC(=O)C)C(O)C1O
InChi:InChI=1S/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/t4-,5-,6+,7-,8-/m1/s1
別名:N-ACETYL-D-GALACTOSAMINE 6-SULFATE
定義日:2000-12-12
最終更新日:2020-07-17
識別子(ID):2-(acetylamino)-2-deoxy-6-O-sulfo-beta-D-galactopyranose

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