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HQ2
HQ2
表記:8-hydroxy-3-(piperazin-1-yl)quinoline-5-carboxylic acid
組成式:C14 H15 N3 O3
SMILES:O=C(O)c2c1cc(cnc1c(O)cc2)N3CCNCC3
InChi:InChI=1S/C14H15N3O3/c18-12-2-1-10(14(19)20)11-7-9(8-16-13(11)12)17-5-3-15-4-6-17/h1-2,7-8,15,18H,3-6H2,(H,19,20)
定義日:2011-05-11
最終更新日:2012-05-04
識別子（ID）:8-hydroxy-3-(piperazin-1-yl)quinoline-5-carboxylic acid
0G1
0G1
表記:3-[3-(4-methoxyphenyl)-2-(1H-thieno[3,2-c]pyrazol-3-yl)-1H-indol-6-yl]pentan-3-ol
組成式:C25 H25 N3 O2 S
SMILES:n5c(c3c(c1ccc(OC)cc1)c2ccc(cc2n3)C(O)(CC)CC)c4sccc4n5
InChi:InChI=1S/C25H25N3O2S/c1-4-25(29,5-2)16-8-11-18-20(14-16)26-22(23-24-19(27-28-23)12-13-31-24)21(18)15-6-9-17(30-3)10-7-15/h6-14,26,29H,4-5H2,1-3H3,(H,27,28)
定義日:2012-01-05
最終更新日:2012-04-27
識別子（ID）:3-[3-(4-methoxyphenyl)-2-(1H-thieno[3,2-c]pyrazol-3-yl)-1H-indol-6-yl]pentan-3-ol
0G2
0G2
表記:3-[2-(5-phenyl-2H-thieno[3,2-c]pyrazol-3-yl)-1H-indol-6-yl]pentan-3-ol
組成式:C24 H23 N3 O S
SMILES:n3nc(c2cc1ccc(cc1n2)C(O)(CC)CC)c4sc(cc34)c5ccccc5
InChi:InChI=1S/C24H23N3OS/c1-3-24(28,4-2)17-11-10-16-12-19(25-18(16)13-17)22-23-20(26-27-22)14-21(29-23)15-8-6-5-7-9-15/h5-14,25,28H,3-4H2,1-2H3,(H,26,27)
定義日:2012-01-05
最終更新日:2012-04-27
識別子（ID）:3-[2-(5-phenyl-2H-thieno[3,2-c]pyrazol-3-yl)-1H-indol-6-yl]pentan-3-ol
0JE
0JE
表記:3-[5-(5-ethoxy-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-1,1-diethylurea
組成式:C17 H21 F N6 O2
SMILES:O=C(Nc3c(c2nc1cc(OCC)c(F)cc1n2)nnc3)N(CC)CC
InChi:InChI=1S/C17H21FN6O2/c1-4-24(5-2)17(25)22-13-9-19-23-15(13)16-20-11-7-10(18)14(26-6-3)8-12(11)21-16/h7-9H,4-6H2,1-3H3,(H,19,23)(H,20,21)(H,22,25)
定義日:2012-01-23
最終更新日:2012-04-27
識別子（ID）:3-[5-(5-ethoxy-6-fluoro-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-1,1-diethylurea
0LJ
0LJ
表記:N-[(1R,2R)-2-carbamimidamido-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)ethanediamide
組成式:C18 H17 Cl F N5 O2
SMILES:Clc1ccc(cc1F)NC(=O)C(=O)NC3c2ccccc2CC3NC(=[N@H])N
InChi:InChI=1S/C18H17ClFN5O2/c19-12-6-5-10(8-13(12)20)23-16(26)17(27)25-15-11-4-2-1-3-9(11)7-14(15)24-18(21)22/h1-6,8,14-15H,7H2,(H,23,26)(H,25,27)(H4,21,22,24)/t14-,15-/m1/s1
定義日:2012-02-17
最終更新日:2012-04-27
識別子（ID）:N-[(1R,2R)-2-carbamimidamido-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)ethanediamide
0LK
0LK
表記:N-[(1S,2S)-2-carbamimidamido-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)ethanediamide
組成式:C18 H17 Cl F N5 O2
SMILES:Clc1ccc(cc1F)NC(=O)C(=O)NC3c2ccccc2CC3NC(=[N@H])N
InChi:InChI=1S/C18H17ClFN5O2/c19-12-6-5-10(8-13(12)20)23-16(26)17(27)25-15-11-4-2-1-3-9(11)7-14(15)24-18(21)22/h1-6,8,14-15H,7H2,(H,23,26)(H,25,27)(H4,21,22,24)/t14-,15-/m0/s1
定義日:2012-02-17
最終更新日:2012-04-27
識別子（ID）:N-[(1S,2S)-2-carbamimidamido-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)ethanediamide
0LL
0LL
表記:N-[(1S,2S)-2-amino-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)ethanediamide
組成式:C17 H15 Cl F N3 O2
SMILES:Clc1ccc(cc1F)NC(=O)C(=O)NC3c2ccccc2CC3N
InChi:InChI=1S/C17H15ClFN3O2/c18-12-6-5-10(8-13(12)19)21-16(23)17(24)22-15-11-4-2-1-3-9(11)7-14(15)20/h1-6,8,14-15H,7,20H2,(H,21,23)(H,22,24)/t14-,15-/m0/s1
定義日:2012-02-17
最終更新日:2012-04-27
識別子（ID）:N-[(1S,2S)-2-amino-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)ethanediamide
0LM
0LM
表記:N-(4-chloro-3-fluorophenyl)-N'-(1,2,2,6,6-pentamethylpiperidin-4-yl)ethanediamide
組成式:C18 H25 Cl F N3 O2
SMILES:Clc1ccc(cc1F)NC(=O)C(=O)NC2CC(N(C)C(C)(C)C2)(C)C
InChi:InChI=1S/C18H25ClFN3O2/c1-17(2)9-12(10-18(3,4)23(17)5)22-16(25)15(24)21-11-6-7-13(19)14(20)8-11/h6-8,12H,9-10H2,1-5H3,(H,21,24)(H,22,25)
定義日:2012-02-17
最終更新日:2012-04-27
識別子（ID）:N-(4-chloro-3-fluorophenyl)-N'-(1,2,2,6,6-pentamethylpiperidin-4-yl)ethanediamide
2TD
2TD
表記:tridec-12-en-2-one
組成式:C13 H24 O
SMILES:O=C(CCCCCCCCCC=C)C
InChi:InChI=1S/C13H24O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h3H,1,4-12H2,2H3
定義日:2008-11-05
最終更新日:2012-04-27
識別子（ID）:tridec-12-en-2-one
477
477
表記:3-{2-[5-(difluoromethyl)-2H-thieno[3,2-c]pyrazol-3-yl]-1H-indol-6-yl}pentan-3-ol
組成式:C19 H19 F2 N3 O S
SMILES:FC(F)c3sc4c(c2cc1ccc(cc1n2)C(O)(CC)CC)nnc4c3
InChi:InChI=1S/C19H19F2N3OS/c1-3-19(25,4-2)11-6-5-10-7-13(22-12(10)8-11)16-17-14(23-24-16)9-15(26-17)18(20)21/h5-9,18,22,25H,3-4H2,1-2H3,(H,23,24)
定義日:2012-01-05
最終更新日:2012-04-27
識別子（ID）:3-{2-[5-(difluoromethyl)-2H-thieno[3,2-c]pyrazol-3-yl]-1H-indol-6-yl}pentan-3-ol
BLF
BLF
表記:6-chloro-3-[1-(4-chlorobenzyl)-4-phenyl-1H-imidazol-5-yl]-N-[2-(morpholin-4-yl)ethyl]-1H-indole-2-carboxamide
組成式:C31 H29 Cl2 N5 O2
SMILES:Clc1ccc(cc1)Cn3cnc(c2ccccc2)c3c5c4ccc(Cl)cc4nc5C(=O)NCCN6CCOCC6
InChi:InChI=1S/C31H29Cl2N5O2/c32-23-8-6-21(7-9-23)19-38-20-35-28(22-4-2-1-3-5-22)30(38)27-25-11-10-24(33)18-26(25)36-29(27)31(39)34-12-13-37-14-16-40-17-15-37/h1-11,18,20,36H,12-17,19H2,(H,34,39)
定義日:2012-02-01
最終更新日:2012-04-27
識別子（ID）:6-chloro-3-[1-(4-chlorobenzyl)-4-phenyl-1H-imidazol-5-yl]-N-[2-(morpholin-4-yl)ethyl]-1H-indole-2-carboxamide
0JO
0JO
表記:2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid
組成式:C11 H13 N2 O7 P
SMILES:O=P(O)(O)OCc1cnc(c(O)c1/C=N/C(=C)C(=O)O)C
InChi:InChI=1S/C11H13N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3-4,14H,2,5H2,1H3,(H,15,16)(H2,17,18,19)/b13-4+
定義日:2012-01-24
最終更新日:2012-04-20
識別子（ID）:2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid
0K0
0K0
表記:3-amino-6-{3-[(methylsulfonyl)amino]phenyl}-N-(piperidin-4-ylmethyl)pyrazine-2-carboxamide
組成式:C18 H24 N6 O3 S
SMILES:O=S(=O)(Nc1cccc(c1)c3nc(C(=O)NCC2CCNCC2)c(nc3)N)C
InChi:InChI=1S/C18H24N6O3S/c1-28(26,27)24-14-4-2-3-13(9-14)15-11-21-17(19)16(23-15)18(25)22-10-12-5-7-20-8-6-12/h2-4,9,11-12,20,24H,5-8,10H2,1H3,(H2,19,21)(H,22,25)
定義日:2012-01-27
最終更新日:2012-04-20
識別子（ID）:3-amino-6-{3-[(methylsulfonyl)amino]phenyl}-N-(piperidin-4-ylmethyl)pyrazine-2-carboxamide
0K1
0K1
表記:3-amino-6-[3-(1-methyl-1H-pyrazol-4-yl)phenyl]-N-[(1R,2r,3S,5s,7s)-5-hydroxyadamantan-2-yl]pyrazine-2-carboxamide
組成式:C25 H28 N6 O2
SMILES:O=C(NC3C2CC1CC3CC(O)(C1)C2)c6nc(c5cc(c4cn(nc4)C)ccc5)cnc6N
InChi:InChI=1S/C25H28N6O2/c1-31-13-19(11-28-31)15-3-2-4-16(7-15)20-12-27-23(26)22(29-20)24(32)30-21-17-5-14-6-18(21)10-25(33,8-14)9-17/h2-4,7,11-14,17-18,21,33H,5-6,8-10H2,1H3,(H2,26,27)(H,30,32)/t14-,17-,18+,21+,25-
定義日:2012-01-27
最終更新日:2012-04-20
識別子（ID）:3-amino-N-[(1R,2R,3S,5S,7s)-5-hydroxytricyclo[3.3.1.1~3,7~]dec-2-yl]-6-[3-(1-methyl-1H-pyrazol-4-yl)phenyl]pyrazine-2-carboxamide
0NN
0NN
表記:1-benzyl-N-[3-(1'H,3H-spiro[2-benzofuran-1,4'-piperidin]-1'-yl)propyl]-D-prolinamide
組成式:C27 H35 N3 O2
SMILES:O=C(NCCCN3CCC2(OCc1c2cccc1)CC3)C5N(Cc4ccccc4)CCC5
InChi:InChI=1S/C27H35N3O2/c31-26(25-12-6-17-30(25)20-22-8-2-1-3-9-22)28-15-7-16-29-18-13-27(14-19-29)24-11-5-4-10-23(24)21-32-27/h1-5,8-11,25H,6-7,12-21H2,(H,28,31)/t25-/m1/s1
定義日:2012-03-22
最終更新日:2012-04-20
識別子（ID）:1-benzyl-N-[3-(1'H,3H-spiro[2-benzofuran-1,4'-piperidin]-1'-yl)propyl]-D-prolinamide
0OE
0OE
表記:4-{2-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1-[3-(1H-imidazol-1-yl)propyl]-1H-benzimidazol-5-yl}benzoic acid
組成式:C29 H23 Cl N6 O2
SMILES:O=C(O)c1ccc(cc1)c3cc2nc(n(c2cc3)CCCn4ccnc4)c6c(c5cccc(Cl)c5)nnc6
InChi:InChI=1S/C29H23ClN6O2/c30-23-4-1-3-22(15-23)27-24(17-32-34-27)28-33-25-16-21(19-5-7-20(8-6-19)29(37)38)9-10-26(25)36(28)13-2-12-35-14-11-31-18-35/h1,3-11,14-18H,2,12-13H2,(H,32,34)(H,37,38)
定義日:2012-04-03
最終更新日:2012-04-20
識別子（ID）:4-{2-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1-[3-(1H-imidazol-1-yl)propyl]-1H-benzimidazol-5-yl}benzoic acid
0OF
0OF
表記:(3S)-1-ethyl-3-[3-hydroxy-5-(pyridin-3-yl)phenyl]-5-phenyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4(3H,5H)-dione
組成式:C29 H22 F3 N3 O3
SMILES:FC(F)(F)c5ccc1c(N(C(=O)C(C(=O)N1CC)c3cc(c2cccnc2)cc(O)c3)c4ccccc4)c5
InChi:InChI=1S/C29H22F3N3O3/c1-2-34-24-11-10-21(29(30,31)32)16-25(24)35(22-8-4-3-5-9-22)28(38)26(27(34)37)20-13-19(14-23(36)15-20)18-7-6-12-33-17-18/h3-17,26,36H,2H2,1H3/t26-/m0/s1
定義日:2012-04-03
最終更新日:2012-04-20
識別子（ID）:(3S)-1-ethyl-3-[3-hydroxy-5-(pyridin-3-yl)phenyl]-5-phenyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4(3H,5H)-dione
0OG
0OG
表記:3-{5-[3-ethyl-5-(5-methylfuran-2-yl)-1H-pyrazol-1-yl]-1-[(6-oxo-1,6-dihydropyridin-3-yl)methyl]-1H-benzimidazol-2-yl}-4-hydroxybenzoic acid
組成式:C30 H25 N5 O5
SMILES:O=C(O)c1cc(c(O)cc1)c5nc4c(ccc(n2nc(cc2c3oc(cc3)C)CC)c4)n5CC=6C=CC(=O)NC=6
InChi:InChI=1S/C30H25N5O5/c1-3-20-13-25(27-10-4-17(2)40-27)35(33-20)21-7-8-24-23(14-21)32-29(22-12-19(30(38)39)6-9-26(22)36)34(24)16-18-5-11-28(37)31-15-18/h4-15,36H,3,16H2,1-2H3,(H,31,37)(H,38,39)
定義日:2012-04-03
最終更新日:2012-04-20
識別子（ID）:3-{5-[3-ethyl-5-(5-methylfuran-2-yl)-1H-pyrazol-1-yl]-1-[(6-oxo-1,6-dihydropyridin-3-yl)methyl]-1H-benzimidazol-2-yl}-4-hydroxybenzoic acid
JFQ
JFQ
表記:trans-N-(3-aminopropyl)cyclohexane-1,4-diamine
組成式:C9 H21 N3
SMILES:N(CCCN)C1CCC(N)CC1
InChi:InChI=1S/C9H21N3/c10-6-1-7-12-9-4-2-8(11)3-5-9/h8-9,12H,1-7,10-11H2/t8-,9-
定義日:2011-04-15
最終更新日:2012-04-20
識別子（ID）:trans-N-(3-aminopropyl)cyclohexane-1,4-diamine
LSC
LSC
表記:(4R,7R,18E)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphaheptacos-18-en-1-aminium 4-oxide
組成式:C26 H53 N O7 P
SMILES:O=C(OCC(O)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCC/C=C/CCCCCCCC
InChi:InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/p+1/b13-12+/t25-/m1/s1
定義日:2011-10-14
最終更新日:2012-04-20
識別子（ID）:(4R,7R,18E)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphaheptacos-18-en-1-aminium 4-oxide
M31
M31
表記:N-(benzylsulfonyl)glycyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide
組成式:C22 H27 Cl N4 O4 S
SMILES:O=C(NCc1cc(Cl)ccc1CN)C3N(C(=O)CNS(=O)(=O)Cc2ccccc2)CCC3
InChi:InChI=1S/C22H27ClN4O4S/c23-19-9-8-17(12-24)18(11-19)13-25-22(29)20-7-4-10-27(20)21(28)14-26-32(30,31)15-16-5-2-1-3-6-16/h1-3,5-6,8-9,11,20,26H,4,7,10,12-15,24H2,(H,25,29)/t20-/m0/s1
定義日:2011-04-25
最終更新日:2012-04-20
識別子（ID）:N-(benzylsulfonyl)glycyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide
M32
M32
表記:N-(benzylsulfonyl)-D-alanyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide
組成式:C23 H29 Cl N4 O4 S
SMILES:O=C(NCc1cc(Cl)ccc1CN)C3N(C(=O)C(NS(=O)(=O)Cc2ccccc2)C)CCC3
InChi:InChI=1S/C23H29ClN4O4S/c1-16(27-33(31,32)15-17-6-3-2-4-7-17)23(30)28-11-5-8-21(28)22(29)26-14-19-12-20(24)10-9-18(19)13-25/h2-4,6-7,9-10,12,16,21,27H,5,8,11,13-15,25H2,1H3,(H,26,29)/t16-,21+/m1/s1
定義日:2011-04-25
最終更新日:2012-04-20
識別子（ID）:N-(benzylsulfonyl)-D-alanyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide
M41
M41
表記:N-(benzylsulfonyl)-D-valyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide
組成式:C25 H33 Cl N4 O4 S
SMILES:O=C(NCc1cc(Cl)ccc1CN)C3N(C(=O)C(NS(=O)(=O)Cc2ccccc2)C(C)C)CCC3
InChi:InChI=1S/C25H33ClN4O4S/c1-17(2)23(29-35(33,34)16-18-7-4-3-5-8-18)25(32)30-12-6-9-22(30)24(31)28-15-20-13-21(26)11-10-19(20)14-27/h3-5,7-8,10-11,13,17,22-23,29H,6,9,12,14-16,27H2,1-2H3,(H,28,31)/t22-,23+/m0/s1
定義日:2011-04-25
最終更新日:2012-04-20
識別子（ID）:N-(benzylsulfonyl)-D-valyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide
Q23
Q23
表記:(3R)-1,1-dioxido-2,3-dihydrothiophen-3-yl benzenesulfonate
組成式:C10 H10 O5 S2
SMILES:O=S2(=O)C=CC(OS(=O)(=O)c1ccccc1)C2
InChi:InChI=1S/C10H10O5S2/c11-16(12)7-6-9(8-16)15-17(13,14)10-4-2-1-3-5-10/h1-7,9H,8H2/t9-/m1/s1
定義日:2011-04-07
最終更新日:2012-04-20
識別子（ID）:(3R)-1,1-dioxido-2,3-dihydrothiophen-3-yl benzenesulfonate
3KP
3KP
表記:1,2,3-trichloropropane
組成式:C3 H5 Cl3
SMILES:ClCC(Cl)CCl
InChi:InChI=1S/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2
定義日:2011-04-25
最終更新日:2012-04-20
識別子（ID）:1,2,3-trichloropropane

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