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CAJ
CAJ
表記:ethyl 5-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]pentanoate
組成式:C26 H44 N7 O18 P3
SMILES:O=C(OCC)CCCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
InChi:InChI=1S/C26H44N7O18P3/c1-4-46-17(35)7-5-6-9-28-16(34)8-10-29-24(38)21(37)26(2,3)12-48-54(44,45)51-53(42,43)47-11-15-20(50-52(39,40)41)19(36)25(49-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,36-37H,4-12H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/s1
定義日:2012-05-23
最終更新日:2012-10-12
公開日:2012-10-12
識別子（ID）:ethyl (3S,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3,5-diphosphaicosan-20-oate 3,5-dioxide (non-preferred name)
EP4
EP4
表記:5'-deoxy-5'-(dimethylamino)adenosine
組成式:C12 H18 N6 O3
SMILES:n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CN(C)C)N
InChi:InChI=1S/C12H18N6O3/c1-17(2)3-6-8(19)9(20)12(21-6)18-5-16-7-10(13)14-4-15-11(7)18/h4-6,8-9,12,19-20H,3H2,1-2H3,(H2,13,14,15)/t6-,8-,9-,12-/m1/s1
定義日:2012-05-30
最終更新日:2012-10-12
公開日:2012-10-12
識別子（ID）:5'-deoxy-5'-(dimethylamino)adenosine
I2A
I2A
表記:Hydroxocobalamin
組成式:C62 H88 Co N13 O15 P
SMILES:C[CH]1CNC(=O)CC[C]2(C)[CH](CC(N)=O)[CH]3[N]4[Co]|5|6(O)(|n7cn([CH]8O[CH](CO)[CH](O[P](O)(=O)O1)[CH]8O)c9cc(C)c(C)cc79)|N%10=C(C=C%11N|5=C([CH](CCC(N)=O)C%11(C)C)C(=C24)C)[CH](C=CC(N)=O)[C](C)(CC(N)=O)C%10=C(C)C%12=N|6[C]3(C)[C](C)(CC(N)=O)[CH]%12CCC(N)=O
InChi:InChI=1S/C62H88N13O14P.Co.H2O/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56
定義日:2012-07-12
最終更新日:2012-10-12
公開日:2012-10-12
AZ3
AZ3
表記:4,4'-[heptane-1,7-diylbis(oxy)]dibenzenecarboximidamide
組成式:C21 H28 N4 O2
SMILES:O(c1ccc(cc1)C(=[N@H])N)CCCCCCCOc2ccc(C(=[N@H])N)cc2
InChi:InChI=1S/C21H28N4O2/c22-20(23)16-6-10-18(11-7-16)26-14-4-2-1-3-5-15-27-19-12-8-17(9-13-19)21(24)25/h6-13H,1-5,14-15H2,(H3,22,23)(H3,24,25)
定義日:2012-06-26
最終更新日:2012-10-12
公開日:2012-10-12
識別子（ID）:4,4'-[heptane-1,7-diylbis(oxy)]dibenzenecarboximidamide
NZT
NZT
表記:N-(4-{[4-(pyrazin-2-yl)piperazin-1-yl]carbonyl}phenyl)quinoline-8-sulfonamide
組成式:C24 H22 N6 O3 S
SMILES:O=C(c3ccc(NS(=O)(=O)c2c1ncccc1ccc2)cc3)N5CCN(c4nccnc4)CC5
InChi:InChI=1S/C24H22N6O3S/c31-24(30-15-13-29(14-16-30)22-17-25-11-12-26-22)19-6-8-20(9-7-19)28-34(32,33)21-5-1-3-18-4-2-10-27-23(18)21/h1-12,17,28H,13-16H2
定義日:2012-07-24
最終更新日:2012-10-05
公開日:2012-10-05
識別子（ID）:N-(4-{[4-(pyrazin-2-yl)piperazin-1-yl]carbonyl}phenyl)quinoline-8-sulfonamide
0GH
0GH
表記:N-[(2S)-1-({(2S,3R)-3-hydroxy-1-[(2-methylpropyl)amino]-1-oxobutan-2-yl}amino)-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
組成式:C35 H47 N5 O6 S
SMILES:O=S(=O)(N(c1cc(cc(c1)C(=O)NC(Cc2ccccc2)CNC(C(=O)NCC(C)C)C(O)C)C(=O)NC(c3ccccc3)C)C)C
InChi:InChI=1S/C35H47N5O6S/c1-23(2)21-37-35(44)32(25(4)41)36-22-30(17-26-13-9-7-10-14-26)39-34(43)29-18-28(19-31(20-29)40(5)47(6,45)46)33(42)38-24(3)27-15-11-8-12-16-27/h7-16,18-20,23-25,30,32,36,41H,17,21-22H2,1-6H3,(H,37,44)(H,38,42)(H,39,43)/t24-,25-,30+,32+/m1/s1
定義日:2012-08-10
最終更新日:2012-10-05
公開日:2012-10-05
識別子（ID）:N-[(2S)-1-({(2S,3R)-3-hydroxy-1-[(2-methylpropyl)amino]-1-oxobutan-2-yl}amino)-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
0K9
0K9
表記:(2R)-N-{(2S,3R)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxy-1-[3-(1,3-thiazol-2-yl)phenyl]butan-2-yl}-2-methoxypropanamide
組成式:C33 H44 N4 O4 S
SMILES:O=C(NC(C(O)CNC2c3cc(cnc3OC1(CCC1)C2)CC(C)(C)C)Cc4cccc(c4)c5nccs5)C(OC)C
InChi:InChI=1S/C33H44N4O4S/c1-21(40-5)29(39)37-26(16-22-8-6-9-24(14-22)31-34-12-13-42-31)28(38)20-35-27-18-33(10-7-11-33)41-30-25(27)15-23(19-36-30)17-32(2,3)4/h6,8-9,12-15,19,21,26-28,35,38H,7,10-11,16-18,20H2,1-5H3,(H,37,39)/t21-,26+,27+,28-/m1/s1
定義日:2012-01-31
最終更新日:2012-10-05
公開日:2012-10-05
識別子（ID）:(2R)-N-{(2S,3R)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxy-1-[3-(1,3-thiazol-2-yl)phenyl]butan-2-yl}-2-methoxypropanamide
0MP
0MP
表記:N-((2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-((6'-neopentyl-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl)amino)butan-2-yl)acetamide
組成式:C28 H38 F N3 O3
SMILES:CC(=O)N[CH](Cc1ccc(F)cc1)[CH](O)CN[CH]2CC3(CCC3)Oc4ncc(CC(C)(C)C)cc24
InChi:InChI=1S/C28H38FN3O3/c1-18(33)32-23(13-19-6-8-21(29)9-7-19)25(34)17-30-24-15-28(10-5-11-28)35-26-22(24)12-20(16-31-26)14-27(2,3)4/h6-9,12,16,23-25,30,34H,5,10-11,13-15,17H2,1-4H3,(H,32,33)/t23-,24-,25+/m0/s1
定義日:2012-03-02
最終更新日:2012-10-05
公開日:2012-10-05
識別子（ID）:N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-oxidanyl-butan-2-yl]ethanamide
0RO
0RO
表記:4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-6-propylthieno[2,3-d]pyrimidine
組成式:C18 H25 N5 S2
SMILES:N1=C(SC(C)(C)C1)N4CCN(c3ncnc2sc(cc23)CCC)CC4
InChi:InChI=1S/C18H25N5S2/c1-4-5-13-10-14-15(20-12-21-16(14)24-13)22-6-8-23(9-7-22)17-19-11-18(2,3)25-17/h10,12H,4-9,11H2,1-3H3
定義日:2012-08-23
最終更新日:2012-10-05
公開日:2012-10-05
識別子（ID）:4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-6-propylthieno[2,3-d]pyrimidine
0RT
0RT
表記:4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
組成式:C17 H20 F3 N5 S2
SMILES:FC(F)(F)Cc1sc2ncnc(c2c1)N4CCN(C3=NCC(S3)(C)C)CC4
InChi:InChI=1S/C17H20F3N5S2/c1-16(2)9-21-15(27-16)25-5-3-24(4-6-25)13-12-7-11(8-17(18,19)20)26-14(12)23-10-22-13/h7,10H,3-6,8-9H2,1-2H3
定義日:2012-09-14
最終更新日:2012-10-05
公開日:2012-10-05
識別子（ID）:4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
0SL
0SL
表記:(3R)-1-(naphthalen-2-ylsulfonyl)piperidine-3-carboxylic acid
組成式:C16 H17 N O4 S
SMILES:O=S(=O)(c2cc1ccccc1cc2)N3CCCC(C(=O)O)C3
InChi:InChI=1S/C16H17NO4S/c18-16(19)14-6-3-9-17(11-14)22(20,21)15-8-7-12-4-1-2-5-13(12)10-15/h1-2,4-5,7-8,10,14H,3,6,9,11H2,(H,18,19)/t14-/m1/s1
定義日:2012-05-23
最終更新日:2012-10-05
公開日:2012-10-05
識別子（ID）:(3R)-1-(naphthalen-2-ylsulfonyl)piperidine-3-carboxylic acid
0SZ
0SZ
表記:3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic acid
組成式:C16 H15 N O4 S
SMILES:O=C(O)c1cc(ccc1)S(=O)(=O)N3Cc2c(cccc2)CC3
InChi:InChI=1S/C16H15NO4S/c18-16(19)13-6-3-7-15(10-13)22(20,21)17-9-8-12-4-1-2-5-14(12)11-17/h1-7,10H,8-9,11H2,(H,18,19)
定義日:2012-05-24
最終更新日:2012-10-05
公開日:2012-10-05
識別子（ID）:3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic acid
0T0
0T0
表記:3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)-N-methylbenzamide
組成式:C17 H18 N2 O3 S
SMILES:O=C(NC)c1cc(ccc1)S(=O)(=O)N3Cc2c(cccc2)CC3
InChi:InChI=1S/C17H18N2O3S/c1-18-17(20)14-7-4-8-16(11-14)23(21,22)19-10-9-13-5-2-3-6-15(13)12-19/h2-8,11H,9-10,12H2,1H3,(H,18,20)
定義日:2012-05-24
最終更新日:2012-10-05
公開日:2012-10-05
識別子（ID）:3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)-N-methylbenzamide
0VA
0VA
表記:N-[N-(4-amino-3,5-dichlorobenzyl)carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide
組成式:C20 H19 Cl2 N5 O2 S
SMILES:Clc1cc(cc(Cl)c1N)CNC(=[N@H])NC(=O)c3c(snc3c2ccc(OC)cc2)C
InChi:InChI=1S/C20H19Cl2N5O2S/c1-10-16(18(27-30-10)12-3-5-13(29-2)6-4-12)19(28)26-20(24)25-9-11-7-14(21)17(23)15(22)8-11/h3-8H,9,23H2,1-2H3,(H3,24,25,26,28)
定義日:2012-07-06
最終更新日:2012-10-05
公開日:2012-10-05
識別子（ID）:N-[N-(4-amino-3,5-dichlorobenzyl)carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide
0VB
0VB
表記:N-{N-[4-(acetylamino)-3-chloro-5-methylbenzyl]carbamimidoyl}-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide
組成式:C23 H24 Cl N5 O3 S
SMILES:O=C(Nc1c(cc(cc1Cl)CNC(=[N@H])NC(=O)c3c(snc3c2ccc(OC)cc2)C)C)C
InChi:InChI=1S/C23H24ClN5O3S/c1-12-9-15(10-18(24)20(12)27-14(3)30)11-26-23(25)28-22(31)19-13(2)33-29-21(19)16-5-7-17(32-4)8-6-16/h5-10H,11H2,1-4H3,(H,27,30)(H3,25,26,28,31)
定義日:2012-07-06
最終更新日:2012-10-05
公開日:2012-10-05
識別子（ID）:N-{N-[4-(acetylamino)-3-chloro-5-methylbenzyl]carbamimidoyl}-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide
0XS
0XS
表記:2-amino-6-bromo-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxamide
組成式:C10 H6 Br F3 N4 O
SMILES:FC(F)(F)c2nc1nc(c(cc1cc2Br)C(=O)N)N
InChi:InChI=1S/C10H6BrF3N4O/c11-5-2-3-1-4(8(16)19)7(15)18-9(3)17-6(5)10(12,13)14/h1-2H,(H2,16,19)(H2,15,17,18)
定義日:2012-08-31
最終更新日:2012-10-05
公開日:2012-10-05
識別子（ID）:2-amino-6-bromo-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxamide
0XT
0XT
表記:7-methoxy-6-methylpteridine-2,4-diamine
組成式:C8 H10 N6 O
SMILES:n1c2c(nc(OC)c1C)nc(nc2N)N
InChi:InChI=1S/C8H10N6O/c1-3-7(15-2)13-6-4(11-3)5(9)12-8(10)14-6/h1-2H3,(H4,9,10,12,13,14)
定義日:2012-08-31
最終更新日:2012-10-05
公開日:2012-10-05
識別子（ID）:7-methoxy-6-methylpteridine-2,4-diamine
C8R
C8R
表記:8-Amino-N1-Cyclic Inosine 5'-Diphosphoribose
組成式:C15 H21 N5 O14 P2
SMILES:O=C2N3C=Nc1n(c(nc12)N)C5OC(COP(=O)(O)OP(=O)(O)OCC4OC3C(O)C4O)C(O)C5O
InChi:InChI=1S/C15H21N5O14P2/c16-15-18-6-11-17-3-19(12(6)25)13-9(23)7(21)4(32-13)1-30-35(26,27)34-36(28,29)31-2-5-8(22)10(24)14(33-5)20(11)15/h3-5,7-10,13-14,21-24H,1-2H2,(H2,16,18)(H,26,27)(H,28,29)/t4-,5-,7-,8-,9-,10-,13-,14-/m1/s1
定義日:2011-10-12
最終更新日:2012-10-05
公開日:2012-10-05
識別子（ID）:(2R,3R,4S,5R,8R,10R,13R,14S,15R,16R)-18-amino-3,4,8,10,14,15-hexahydroxy-7,9,11,25,26-pentaoxa-1,17,19,22-tetraaza-8,10-diphosphapentacyclo[18.3.1.1~2,5~.1~13,16~.0~17,21~]hexacosa-18,20,22-trien-24-one 8,10-dioxide (non-preferred name)
CVR
CVR
表記:Cyclic adenosine 5'-diphosphocarbocyclic ribose
組成式:C16 H23 N5 O12 P2
SMILES:O=P4(OCC5C(O)C(O)C(N1C(=[N@H])c2ncn(c2N=C1)C3OC(C(O)C3O)COP(=O)(O)O4)C5)O
InChi:InChI=1S/C16H23N5O12P2/c17-14-9-15-19-5-20(14)7-1-6(10(22)11(7)23)2-30-34(26,27)33-35(28,29)31-3-8-12(24)13(25)16(32-8)21(15)4-18-9/h4-8,10-13,16-17,22-25H,1-3H2,(H,26,27)(H,28,29)/b17-14+/t6-,7-,8-,10-,11+,12-,13-,16-/m1/s1
定義日:2011-10-14
最終更新日:2012-10-05
公開日:2012-10-05
識別子（ID）:(2R,3S,4R,5R,8S,10S,13R,14S,15R,16R,24E)-24-imino-7,9,11,25-tetraoxa-1,17,19,22-tetraaza-8,10-diphosphapentacyclo[18.3.1.1~2,5~.1~13,16~.0~17,21~]hexacosa-18,20,22-triene-3,4,8,10,14,15-hexol 8,10-dioxide (non-preferred name)
L4T
L4T
表記:N-[(cyclopentyloxy)carbonyl]-3-methyl-L-valyl-(4R)-4-[(8-bromo-7-methoxy-2-{2-[(2-methylpropanoyl)amino]-1,3-thiazol-4-yl}quinolin-4-yl)oxy]-N-[(1R,2S)-1-carboxy-2-ethenylcyclopropyl]-L-prolinamide
組成式:C40 H49 Br N6 O9 S
SMILES:O=C(Nc6nc(c4nc5c(c(OC3CC(C(=O)NC1(C(=O)O)CC1/C=C)N(C(=O)C(NC(=O)OC2CCCC2)C(C)(C)C)C3)c4)ccc(OC)c5Br)cs6)C(C)C
InChi:InChI=1S/C40H49BrN6O9S/c1-8-21-17-40(21,36(51)52)46-34(49)27-15-23(18-47(27)35(50)32(39(4,5)6)44-38(53)56-22-11-9-10-12-22)55-29-16-25(26-19-57-37(43-26)45-33(48)20(2)3)42-31-24(29)13-14-28(54-7)30(31)41/h8,13-14,16,19-23,27,32H,1,9-12,15,17-18H2,2-7H3,(H,44,53)(H,46,49)(H,51,52)(H,43,45,48)/t21-,23-,27+,32-,40-/m1/s1
定義日:2010-10-20
最終更新日:2012-10-01
識別子（ID）:N-[(cyclopentyloxy)carbonyl]-3-methyl-L-valyl-(4R)-4-[(8-bromo-7-methoxy-2-{2-[(2-methylpropanoyl)amino]-1,3-thiazol-4-yl}quinolin-4-yl)oxy]-N-[(1R,2S)-1-carboxy-2-ethenylcyclopropyl]-L-prolinamide
12K
12K
表記:(1-methylcyclohexyl)carbamic acid
組成式:C8 H15 N O2
SMILES:O=C(O)NC1(CCCCC1)C
InChi:InChI=1S/C8H15NO2/c1-8(9-7(10)11)5-3-2-4-6-8/h9H,2-6H2,1H3,(H,10,11)
定義日:2012-10-01
最終更新日:2012-10-01
識別子（ID）:(1-methylcyclohexyl)carbamic acid
L5T
L5T
表記:N-[(cyclopentyloxy)carbonyl]-3-methyl-L-valyl-(4R)-N-[(1R,2S)-1-carboxy-2-ethenylcyclopropyl]-4-[(7-methoxy-2-{2-[(2-methylpropanoyl)amino]-1,3-thiazol-4-yl}quinolin-4-yl)oxy]-L-prolinamide
組成式:C40 H50 N6 O9 S
SMILES:O=C(Nc6nc(c4nc5c(c(OC3CC(C(=O)NC1(C(=O)O)CC1/C=C)N(C(=O)C(NC(=O)OC2CCCC2)C(C)(C)C)C3)c4)ccc(OC)c5)cs6)C(C)C
InChi:InChI=1S/C40H50N6O9S/c1-8-22-18-40(22,36(50)51)45-34(48)30-16-25(19-46(30)35(49)32(39(4,5)6)43-38(52)55-23-11-9-10-12-23)54-31-17-28(41-27-15-24(53-7)13-14-26(27)31)29-20-56-37(42-29)44-33(47)21(2)3/h8,13-15,17,20-23,25,30,32H,1,9-12,16,18-19H2,2-7H3,(H,43,52)(H,45,48)(H,50,51)(H,42,44,47)/t22-,25-,30+,32-,40-/m1/s1
定義日:2010-10-20
最終更新日:2012-10-01
識別子（ID）:N-[(cyclopentyloxy)carbonyl]-3-methyl-L-valyl-(4R)-N-[(1R,2S)-1-carboxy-2-ethenylcyclopropyl]-4-[(7-methoxy-2-{2-[(2-methylpropanoyl)amino]-1,3-thiazol-4-yl}quinolin-4-yl)oxy]-L-prolinamide
UDG
UDG
表記:(2R,3R,4R,5S,6R)-2-{[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[(3R)-3-hydroxytetradecanoyl]amino}tetrahydro-2H-pyran-4-yl (3R)-3-hydroxytetradecanoate
組成式:C43 H77 N3 O20 P2
SMILES:O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OC(C(O)C(OC(=O)CC(O)CCCCCCCCCCC)C3NC(=O)CC(O)CCCCCCCCCCC)CO)O)O
InChi:InChI=1S/C43H77N3O20P2/c1-3-5-7-9-11-13-15-17-19-21-29(48)25-34(51)44-36-40(64-35(52)26-30(49)22-20-18-16-14-12-10-8-6-4-2)38(54)31(27-47)63-42(36)65-68(59,60)66-67(57,58)61-28-32-37(53)39(55)41(62-32)46-24-23-33(50)45-43(46)56/h23-24,29-32,36-42,47-49,53-55H,3-22,25-28H2,1-2H3,(H,44,51)(H,57,58)(H,59,60)(H,45,50,56)/t29-,30-,31-,32-,36-,37-,38-,39-,40-,41-,42-/m1/s1
定義日:2012-08-08
最終更新日:2012-09-28
公開日:2012-09-28
識別子（ID）:(2R,3R,4R,5S,6R)-2-{[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[(3R)-3-hydroxytetradecanoyl]amino}tetrahydro-2H-pyran-4-yl (3R)-3-hydroxytetradecanoate (non-preferred name)
0J3
0J3
表記:3-(4-methylpiperazin-1-yl)-N-(3-nitrobenzyl)-7-(trifluoromethyl)quinolin-5-amine
組成式:C22 H22 F3 N5 O2
SMILES:[O-][N+](=O)c1cccc(c1)CNc3c2cc(cnc2cc(c3)C(F)(F)F)N4CCN(C)CC4
InChi:InChI=1S/C22H22F3N5O2/c1-28-5-7-29(8-6-28)18-12-19-20(10-16(22(23,24)25)11-21(19)27-14-18)26-13-15-3-2-4-17(9-15)30(31)32/h2-4,9-12,14,26H,5-8,13H2,1H3
定義日:2012-08-10
最終更新日:2012-09-28
公開日:2012-09-28
識別子（ID）:3-(4-methylpiperazin-1-yl)-N-(3-nitrobenzyl)-7-(trifluoromethyl)quinolin-5-amine
0J8
0J8
表記:N-(3-nitrobenzyl)-6-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-amine
組成式:C23 H21 F3 N8 O2
SMILES:[O-][N+](=O)c1cccc(c1)CNc4nc(nc5ncc(c2cn(nc2)C3CCNCC3)cc45)C(F)(F)F
InChi:InChI=1S/C23H21F3N8O2/c24-23(25,26)22-31-20(28-10-14-2-1-3-18(8-14)34(35)36)19-9-15(11-29-21(19)32-22)16-12-30-33(13-16)17-4-6-27-7-5-17/h1-3,8-9,11-13,17,27H,4-7,10H2,(H,28,29,31,32)
定義日:2012-08-10
最終更新日:2012-09-28
公開日:2012-09-28
識別子（ID）:N-(3-nitrobenzyl)-6-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-amine

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