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JZJ
JZJ
表記:(3S)-3-[4-(4-bromophenyl)-1H-imidazol-2-yl]-1,2,3,4-tetrahydroisoquinoline
組成式:C18 H16 Br N3
SMILES:Brc1ccc(cc1)c2nc(nc2)C4NCc3ccccc3C4
InChi:InChI=1S/C18H16BrN3/c19-15-7-5-12(6-8-15)17-11-21-18(22-17)16-9-13-3-1-2-4-14(13)10-20-16/h1-8,11,16,20H,9-10H2,(H,21,22)/t16-/m0/s1
定義日:2009-10-05
最終更新日:2011-06-04
識別子（ID）:(3S)-3-[4-(4-bromophenyl)-1H-imidazol-2-yl]-1,2,3,4-tetrahydroisoquinoline
JZM
JZM
表記:5-[(4-chlorophenyl)sulfanyl]quinazoline-2,4-diamine
組成式:C14 H11 Cl N4 S
SMILES:Clc3ccc(Sc2c1c(nc(nc1N)N)ccc2)cc3
InChi:InChI=1S/C14H11ClN4S/c15-8-4-6-9(7-5-8)20-11-3-1-2-10-12(11)13(16)19-14(17)18-10/h1-7H,(H4,16,17,18,19)
定義日:2009-10-29
最終更新日:2011-06-04
識別子（ID）:5-[(4-chlorophenyl)sulfanyl]quinazoline-2,4-diamine
JZN
JZN
表記:1-{[3-(4-{[(2R)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino}-6-methyl-1H-indazol-1-yl)phenyl]carbonyl}-D-prolinamide
組成式:C34 H37 F4 N5 O4
SMILES:Fc1cc(c(OC)cc1)C(C)(C)CC(O)(C(F)(F)F)CNc2cc(cc3c2cnn3c5cc(C(=O)N4C(C(=O)N)CCC4)ccc5)C
InChi:InChI=1S/C34H37F4N5O4/c1-20-13-26(40-19-33(46,34(36,37)38)18-32(2,3)25-16-22(35)10-11-29(25)47-4)24-17-41-43(28(24)14-20)23-8-5-7-21(15-23)31(45)42-12-6-9-27(42)30(39)44/h5,7-8,10-11,13-17,27,40,46H,6,9,12,18-19H2,1-4H3,(H2,39,44)/t27-,33-/m1/s1
定義日:2009-10-19
最終更新日:2011-06-04
識別子（ID）:1-{[3-(4-{[(2R)-4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]amino}-6-methyl-1H-indazol-1-yl)phenyl]carbonyl}-D-prolinamide
JZO
JZO
表記:4-[3-(methoxymethyl)phenyl]-1,2-dimethyl-5-quinoxalin-6-yl-1,2-dihydro-3H-pyrazol-3-one
組成式:C21 H20 N4 O2
SMILES:O=C3C(=C(c1ccc2nccnc2c1)N(N3C)C)c4cccc(c4)COC
InChi:InChI=1S/C21H20N4O2/c1-24-20(16-7-8-17-18(12-16)23-10-9-22-17)19(21(26)25(24)2)15-6-4-5-14(11-15)13-27-3/h4-12H,13H2,1-3H3
定義日:2009-10-22
最終更新日:2011-06-04
識別子（ID）:4-[3-(methoxymethyl)phenyl]-1,2-dimethyl-5-(quinoxalin-6-yl)-1,2-dihydro-3H-pyrazol-3-one
JZW
JZW
表記:[3-(6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenyl]methanol
組成式:C23 H29 N5 O4 S2
SMILES:C[S](=O)(=O)N1CCN(CC1)Cc2sc3c(c2)nc(nc3N4CCOCC4)c5cccc(CO)c5
InChi:InChI=1S/C23H29N5O4S2/c1-34(30,31)28-7-5-26(6-8-28)15-19-14-20-21(33-19)23(27-9-11-32-12-10-27)25-22(24-20)18-4-2-3-17(13-18)16-29/h2-4,13-14,29H,5-12,15-16H2,1H3
定義日:2010-01-11
最終更新日:2011-06-04
識別子（ID）:[3-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-yl-thieno[3,2-d]pyrimidin-2-yl]phenyl]methanol
JZX
JZX
表記:5-(6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyridin-2-amine
組成式:C21 H27 N7 O3 S2
SMILES:C[S](=O)(=O)N1CCN(CC1)Cc2sc3c(c2)nc(nc3N4CCOCC4)c5ccc(N)nc5
InChi:InChI=1S/C21H27N7O3S2/c1-33(29,30)28-6-4-26(5-7-28)14-16-12-17-19(32-16)21(27-8-10-31-11-9-27)25-20(24-17)15-2-3-18(22)23-13-15/h2-3,12-13H,4-11,14H2,1H3,(H2,22,23)
定義日:2010-01-11
最終更新日:2011-06-04
識別子（ID）:5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-yl-thieno[3,2-d]pyrimidin-2-yl]pyridin-2-amine
JZY
JZY
表記:4-methyl-5-(6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyrimidin-2-amine
組成式:C21 H28 N8 O3 S2
SMILES:Cc1nc(N)ncc1c2nc3cc(CN4CCN(CC4)[S](C)(=O)=O)sc3c(n2)N5CCOCC5
InChi:InChI=1S/C21H28N8O3S2/c1-14-16(12-23-21(22)24-14)19-25-17-11-15(13-27-3-5-29(6-4-27)34(2,30)31)33-18(17)20(26-19)28-7-9-32-10-8-28/h11-12H,3-10,13H2,1-2H3,(H2,22,23,24)
定義日:2010-01-11
最終更新日:2011-06-04
識別子（ID）:4-methyl-5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-yl-thieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine
K5E
K5E
表記:(4S,5R)-5-hydroxy-4-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydroquinazoline-2(1H)-thione
組成式:C14 H16 N2 O2 S
SMILES:S=C3NC1=C(C(O)CCC1)C(c2cccc(O)c2)N3
InChi:InChI=1S/C14H16N2O2S/c17-9-4-1-3-8(7-9)13-12-10(15-14(19)16-13)5-2-6-11(12)18/h1,3-4,7,11,13,17-18H,2,5-6H2,(H2,15,16,19)/t11-,13+/m1/s1
定義日:2009-10-08
最終更新日:2011-06-04
識別子（ID）:(4S,5R)-5-hydroxy-4-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydroquinazoline-2(1H)-thione
E27
E27
表記:2-chloro-5-[(1H-imidazo[4,5-c]quinolin-2-ylsulfanyl)acetyl]benzenesulfonamide
組成式:C18 H13 Cl N4 O3 S2
SMILES:O=S(=O)(N)c1c(Cl)ccc(c1)C(=O)CSc4nc3cnc2ccccc2c3n4
InChi:InChI=1S/C18H13ClN4O3S2/c19-12-6-5-10(7-16(12)28(20,25)26)15(24)9-27-18-22-14-8-21-13-4-2-1-3-11(13)17(14)23-18/h1-8H,9H2,(H,22,23)(H2,20,25,26)
定義日:2010-05-12
最終更新日:2011-06-04
識別子（ID）:2-chloro-5-[(1H-imidazo[4,5-c]quinolin-2-ylsulfanyl)acetyl]benzenesulfonamide
E2M
E2M
表記:cis-4-{[2-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)phenoxy]methyl}cyclohexanecarboxylic acid
組成式:C29 H29 F6 N O5 S
SMILES:O=C(C=Cc3ccc(Sc2ccccc2OCC1CCC(C(=O)O)CC1)c(c3C(F)(F)F)C(F)(F)F)N4CCOCC4
InChi:InChI=1S/C29H29F6NO5S/c30-28(31,32)25-19(10-12-24(37)36-13-15-40-16-14-36)9-11-23(26(25)29(33,34)35)42-22-4-2-1-3-21(22)41-17-18-5-7-20(8-6-18)27(38)39/h1-4,9-12,18,20H,5-8,13-17H2,(H,38,39)/b12-10+/t18-,20+
定義日:2008-08-07
最終更新日:2011-06-04
識別子（ID）:cis-4-{[2-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)phenoxy]methyl}cyclohexanecarboxylic acid
E67
E67
表記:7-[(5-aminopentyl)oxy]-N~4~-(1-benzylpiperidin-4-yl)-N~2~-[3-(dimethylamino)propyl]-6-methoxyquinazoline-2,4-diamine
組成式:C31 H47 N7 O2
SMILES:O(c4cc1c(nc(nc1NC3CCN(Cc2ccccc2)CC3)NCCCN(C)C)cc4OCCCCCN)C
InChi:InChI=1S/C31H47N7O2/c1-37(2)17-10-16-33-31-35-27-22-29(40-20-9-5-8-15-32)28(39-3)21-26(27)30(36-31)34-25-13-18-38(19-14-25)23-24-11-6-4-7-12-24/h4,6-7,11-12,21-22,25H,5,8-10,13-20,23,32H2,1-3H3,(H2,33,34,35,36)
定義日:2010-04-23
最終更新日:2011-06-04
識別子（ID）:7-[(5-aminopentyl)oxy]-N~4~-(1-benzylpiperidin-4-yl)-N~2~-[3-(dimethylamino)propyl]-6-methoxyquinazoline-2,4-diamine
E72
E72
表記:7-[(5-aminopentyl)oxy]-N~4~-[1-(5-aminopentyl)piperidin-4-yl]-N~2~-[3-(dimethylamino)propyl]-6-methoxyquinazoline-2,4-diamine
組成式:C29 H52 N8 O2
SMILES:O(c3cc1c(nc(nc1NC2CCN(CCCCCN)CC2)NCCCN(C)C)cc3OCCCCCN)C
InChi:InChI=1S/C29H52N8O2/c1-36(2)16-10-15-32-29-34-25-22-27(39-20-9-5-7-14-31)26(38-3)21-24(25)28(35-29)33-23-11-18-37(19-12-23)17-8-4-6-13-30/h21-23H,4-20,30-31H2,1-3H3,(H2,32,33,34,35)
定義日:2010-04-23
最終更新日:2011-06-04
識別子（ID）:7-[(5-aminopentyl)oxy]-N~4~-[1-(5-aminopentyl)piperidin-4-yl]-N~2~-[3-(dimethylamino)propyl]-6-methoxyquinazoline-2,4-diamine
E89
E89
表記:6-AMINO-4-[2-(4-METHOXYPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE
組成式:C18 H17 N5 O2
SMILES:O=C1NC(=Nc3c1cc2c(ncn2)c3CCc4ccc(OC)cc4)N
InChi:InChI=1S/C18H17N5O2/c1-25-11-5-2-10(3-6-11)4-7-12-15-13(17(24)23-18(19)22-15)8-14-16(12)21-9-20-14/h2-3,5-6,8-9H,4,7H2,1H3,(H,20,21)(H3,19,22,23,24)
定義日:2004-12-07
最終更新日:2011-06-04
識別子（ID）:6-amino-4-[2-(4-methoxyphenyl)ethyl]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
EBW
EBW
表記:4-(5-{4-[DIMETHYL(PROP-2-ENYL)AMMONIO]PHENYL}-3-OXOPENTYL)-N,N-DIMETHYL-N-PROP-2-ENYLBENZENAMINIUM
組成式:C27 H38 N2 O
SMILES:O=C(CCc1ccc(cc1)[N+](CC=C)(C)C)CCc2ccc(cc2)[N+](C)(CC=C)C
InChi:InChI=1S/C27H38N2O/c1-7-21-28(3,4)25-15-9-23(10-16-25)13-19-27(30)20-14-24-11-17-26(18-12-24)29(5,6)22-8-2/h7-12,15-18H,1-2,13-14,19-22H2,3-6H3/q+2
定義日:2000-06-21
最終更新日:2011-06-04
識別子（ID）:4,4'-(3-oxopentane-1,5-diyl)bis(N,N-dimethyl-N-prop-2-en-1-ylanilinium)
ECT
ECT
表記:ECTEINASCIDIN 743
組成式:C39 H43 N3 O11 S
SMILES:O=C(Oc1c9c(c2OCOc2c1C)C8N5C(O)C4N(C)C(c3c(cc(c(OC)c3O)C)C4)C5C9SCC7(c6cc(OC)c(O)cc6CCN7)C(=O)OC8)C
InChi:InChI=1S/C39H43N3O11S/c1-16-9-20-10-22-37(46)42-23-13-50-38(47)39(21-12-25(48-5)24(44)11-19(21)7-8-40-39)14-54-36(30(42)29(41(22)4)26(20)31(45)32(16)49-6)28-27(23)35-34(51-15-52-35)17(2)33(28)53-18(3)43/h9,11-12,22-23,29-30,36-37,40,44-46H,7-8,10,13-15H2,1-6H3/t22-,23-,29+,30+,36+,37-,39+/m0/s1
定義日:2000-05-12
最終更新日:2011-06-04
識別子（ID）:(6R,6aR,7R,13S,14S,16R,20R)-6',8,14-trihydroxy-7',9-dimethoxy-4,10,23-trimethyl-19-oxo-3',4',6,7,12,13,14,16-octahydro-2'H,6aH-spiro[7,13-epimino-6,16-(epithiopropanooxymethano)[1,3]dioxolo[7,8]isoquino[3,2-b][3]benzazocine-20,1'-isoquinolin]-5-yl acetate
EDR
EDR
表記:EDROPHONIUM ION
組成式:C10 H16 N O
SMILES:Oc1cccc(c1)[N+](C)(CC)C
InChi:InChI=1S/C10H15NO/c1-4-11(2,3)9-6-5-7-10(12)8-9/h5-8H,4H2,1-3H3/p+1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:N-ethyl-3-hydroxy-N,N-dimethylanilinium
306
306
表記:3-[5-(PIPERIDIN-1-YLMETHYL)-1H-INDOL-2-YL]-6-(1H-PYRAZOL-4-YL)QUINOLIN-2(1H)-ONE
組成式:C26 H25 N5 O
SMILES:O=C2Nc6ccc(c1cnnc1)cc6C=C2c4cc3cc(ccc3n4)CN5CCCCC5
InChi:InChI=1S/C26H25N5O/c32-26-22(12-20-11-18(5-7-24(20)30-26)21-14-27-28-15-21)25-13-19-10-17(4-6-23(19)29-25)16-31-8-2-1-3-9-31/h4-7,10-15,29H,1-3,8-9,16H2,(H,27,28)(H,30,32)
定義日:2006-08-07
最終更新日:2011-06-04
識別子（ID）:3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-6-(1H-pyrazol-4-yl)quinolin-2(1H)-one
30B
30B
表記:(2R,3aR,10Z,11aS,12aR,14aR)-N-(cyclopropylsulfonyl)-2-({7-methoxy-8-methyl-2-[4-(1-methylethyl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-5-methyl-4,14-dioxo-2,3,3a,4,5,6,7,8,9,11a,12,13,14,14a-tetradecahydrocyclopenta[c]cyclopropa[g][1,6]diazacyclotetradecine-12a(1H)-carboxamide
組成式:C38 H47 N5 O7 S2
SMILES:COc1ccc2c(O[CH]3C[CH]4[CH](C3)C(=O)N(C)CCCCC=C[CH]5C[C]5(NC4=O)C(=O)N[S](=O)(=O)C6CC6)cc(nc2c1C)c7scc(n7)C(C)C
InChi:InChI=1S/C38H47N5O7S2/c1-21(2)30-20-51-35(40-30)29-18-32(26-13-14-31(49-5)22(3)33(26)39-29)50-24-16-27-28(17-24)36(45)43(4)15-9-7-6-8-10-23-19-38(23,41-34(27)44)37(46)42-52(47,48)25-11-12-25/h8,10,13-14,18,20-21,23-25,27-28H,6-7,9,11-12,15-17,19H2,1-5H3,(H,41,44)(H,42,46)/b10-8-/t23-,24-,27-,28-,38-/m1/s1
定義日:2009-11-06
最終更新日:2011-06-04
FOK
FOK
表記:FORSKOLIN
組成式:C22 H34 O7
SMILES:O=C2CC(OC3(C(OC(=O)C)C(O)C1C(CCC(O)C1(C)C23O)(C)C)C)(C=C)C
InChi:InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxododecahydro-1H-benzo[f]chromen-5-yl acetate
332
332
表記:(3R)-3-[(1,2,3,4-tetrahydroisoquinolin-7-yloxy)methyl]-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine
組成式:C17 H19 N3 O2 S
SMILES:N1=C(N)c4sccc4OCC1COc2cc3c(cc2)CCNC3
InChi:InChI=1S/C17H19N3O2S/c18-17-16-15(4-6-23-16)22-10-13(20-17)9-21-14-2-1-11-3-5-19-8-12(11)7-14/h1-2,4,6-7,13,19H,3,5,8-10H2,(H2,18,20)/t13-/m1/s1
定義日:2008-09-26
最終更新日:2011-06-04
識別子（ID）:(3R)-3-[(1,2,3,4-tetrahydroisoquinolin-7-yloxy)methyl]-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine
FQX
FQX
表記:[1,2,5]oxadiazolo[3,4-g]quinoxaline-6,7(5H,8H)-dione 1-oxide
組成式:C8 H4 N4 O4
SMILES:[O-][n+]3onc2c3cc1NC(=O)C(=O)Nc1c2
InChi:InChI=1S/C8H4N4O4/c13-7-8(14)10-4-2-6-5(1-3(4)9-7)11-16-12(6)15/h1-2H,(H,9,13)(H,10,14)
定義日:2008-04-03
最終更新日:2011-06-04
識別子（ID）:[1,2,5]oxadiazolo[3,4-g]quinoxaline-6,7(5H,8H)-dione 1-oxide
344
344
表記:6-AMINO-3,7-DIHYDRO-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE
組成式:C9 H7 N5 O
SMILES:O=C1c3c(N=C(N)N1)cc2c(ncn2)c3
InChi:InChI=1S/C9H7N5O/c10-9-13-5-2-7-6(11-3-12-7)1-4(5)8(15)14-9/h1-3H,(H,11,12)(H3,10,13,14,15)
定義日:2005-10-18
最終更新日:2011-06-04
識別子（ID）:6-amino-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
FR1
FR1
表記:2-[4-[[(S)-1-[[(S)-2-[[(RS)-3,3,3-TRIFLUORO-1-ISOPROPYL-2-OXOPROPYL]AMINOCARBONYL]PYRROLIDIN-1-YL-]CARBONYL]-2-METHYLPROPYL]AMINOCARBONYL]BENZOYLAMINO]ACETIC ACID
組成式:C26 H33 F3 N4 O7
SMILES:O=C(NC(C(=O)C(F)(F)F)C(C)C)C2N(C(=O)C(NC(=O)c1ccc(C(=O)NCC(=O)O)cc1)C(C)C)CCC2
InChi:InChI=1S/C26H33F3N4O7/c1-13(2)19(21(36)26(27,28)29)31-24(39)17-6-5-11-33(17)25(40)20(14(3)4)32-23(38)16-9-7-15(8-10-16)22(37)30-12-18(34)35/h7-10,13-14,17,19-20H,5-6,11-12H2,1-4H3,(H,30,37)(H,31,39)(H,32,38)(H,34,35)/t17-,19-,20-/m0/s1
定義日:2002-09-06
最終更新日:2011-06-04
識別子（ID）:N-({4-[(carboxymethyl)carbamoyl]phenyl}carbonyl)-L-valyl-N-[(1S)-3,3,3-trifluoro-1-(1-methylethyl)-2-oxopropyl]-L-prolinamide
FRM
FRM
表記:2-{3-[4-(4-FLUOROPHENYL)-3,6-DIHYDRO-1(2H)-PYRIDINYL]PROPYL}-8-METHYL-4(3H)-QUINAZOLINONE
組成式:C23 H24 F N3 O
SMILES:Fc4ccc(C3=CCN(CCCC1=Nc2c(C(=O)N1)cccc2C)CC3)cc4
InChi:InChI=1S/C23H24FN3O/c1-16-4-2-5-20-22(16)25-21(26-23(20)28)6-3-13-27-14-11-18(12-15-27)17-7-9-19(24)10-8-17/h2,4-5,7-11H,3,6,12-15H2,1H3,(H,25,26,28)
定義日:2003-08-15
最終更新日:2011-06-04
識別子（ID）:2-{3-[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]propyl}-8-methylquinazolin-4(3H)-one
34Q
34Q
表記:(3R,4R)-4-(pyrrolidin-1-ylcarbonyl)-1-(quinoxalin-2-ylcarbonyl)pyrrolidin-3-amine
組成式:C18 H21 N5 O2
SMILES:O=C(N1CCCC1)C4C(N)CN(C(=O)c2nc3c(nc2)cccc3)C4
InChi:InChI=1S/C18H21N5O2/c19-13-11-23(10-12(13)17(24)22-7-3-4-8-22)18(25)16-9-20-14-5-1-2-6-15(14)21-16/h1-2,5-6,9,12-13H,3-4,7-8,10-11,19H2/t12-,13+/m1/s1
定義日:2008-02-06
最終更新日:2011-06-04
識別子（ID）:(3R,4R)-4-(pyrrolidin-1-ylcarbonyl)-1-(quinoxalin-2-ylcarbonyl)pyrrolidin-3-amine

222415

件を2024-07-10に公開中

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