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1VC
1VC
Name:methyl N-[3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanoyl]-L-phenylalaninate
Formula:C21 H21 N3 O4
SMILES:O=C(OC)C(NC(=O)CCC2=Nc1c(cccc1)C(=O)N2)Cc3ccccc3
InChi:InChI=1S/C21H21N3O4/c1-28-21(27)17(13-14-7-3-2-4-8-14)23-19(25)12-11-18-22-16-10-6-5-9-15(16)20(26)24-18/h2-10,17H,11-13H2,1H3,(H,23,25)(H,22,24,26)/t17-/m0/s1
Definition date:2013-06-17
Last modified:2014-02-14
Release date:2014-02-19
Identifier:methyl N-[3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanoyl]-L-phenylalaninate
1VD
1VD
Name:N-{(1S)-1-[4-(1H-imidazol-1-yl)phenyl]ethyl}-3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamide
Formula:C22 H21 N5 O2
SMILES:O=C1c4ccccc4N=C(N1)CCC(=O)NC(c2ccc(cc2)n3ccnc3)C
InChi:InChI=1S/C22H21N5O2/c1-15(16-6-8-17(9-7-16)27-13-12-23-14-27)24-21(28)11-10-20-25-19-5-3-2-4-18(19)22(29)26-20/h2-9,12-15H,10-11H2,1H3,(H,24,28)(H,25,26,29)/t15-/m0/s1
Definition date:2013-06-17
Last modified:2014-02-14
Release date:2014-02-19
Identifier:N-{(1S)-1-[4-(1H-imidazol-1-yl)phenyl]ethyl}-3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamide
1VM
1VM
Name:7-[5,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-benzimidazol-1-yl]quinazoline-2,4-diamine
Formula:C20 H17 N7 S
SMILES:n1ccsc1c2nc5c(n2c4cc3nc(nc(N)c3cc4)N)cc(c(c5)C)C
InChi:InChI=1S/C20H17N7S/c1-10-7-15-16(8-11(10)2)27(18(24-15)19-23-5-6-28-19)12-3-4-13-14(9-12)25-20(22)26-17(13)21/h3-9H,1-2H3,(H4,21,22,25,26)
Definition date:2013-06-20
Last modified:2014-02-14
Release date:2014-02-19
Identifier:7-[5,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-benzimidazol-1-yl]quinazoline-2,4-diamine
1VN
1VN
Name:6-chloro-7-[5,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-benzimidazol-1-yl]quinazoline-2,4-diamine
Formula:C20 H16 Cl N7 S
SMILES:Clc5cc1c(nc(nc1N)N)cc5n2c4c(nc2c3nccs3)cc(c(c4)C)C
InChi:InChI=1S/C20H16ClN7S/c1-9-5-14-16(6-10(9)2)28(18(25-14)19-24-3-4-29-19)15-8-13-11(7-12(15)21)17(22)27-20(23)26-13/h3-8H,1-2H3,(H4,22,23,26,27)
Definition date:2013-06-20
Last modified:2014-02-14
Release date:2014-02-19
Identifier:6-chloro-7-[5,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-benzimidazol-1-yl]quinazoline-2,4-diamine
1VO
1VO
Name:7-[5,6-dimethyl-2-(1,3-thiazol-4-yl)-1H-benzimidazol-1-yl]quinazoline-2,4-diamine
Formula:C20 H17 N7 S
SMILES:n5c(c1nc4c(n1c3cc2nc(nc(N)c2cc3)N)cc(c(c4)C)C)csc5
InChi:InChI=1S/C20H17N7S/c1-10-5-15-17(6-11(10)2)27(19(24-15)16-8-28-9-23-16)12-3-4-13-14(7-12)25-20(22)26-18(13)21/h3-9H,1-2H3,(H4,21,22,25,26)
Definition date:2013-06-20
Last modified:2014-02-14
Release date:2014-02-19
Identifier:7-[5,6-dimethyl-2-(1,3-thiazol-4-yl)-1H-benzimidazol-1-yl]quinazoline-2,4-diamine
1VW
1VW
Name:2-{[(1S)-2-{[(1R,2S)-2-(1H-tetrazol-5-yl)cyclohexyl]carbonyl}-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-1H-isoindole-1,3(2H)-dione
Formula:C26 H26 N6 O3
SMILES:O=C2c1ccccc1C(=O)N2CC6c3ccccc3CCN6C(=O)C5CCCCC5c4nnnn4
InChi:InChI=1S/C26H26N6O3/c33-24(19-10-4-3-9-18(19)23-27-29-30-28-23)31-14-13-16-7-1-2-8-17(16)22(31)15-32-25(34)20-11-5-6-12-21(20)26(32)35/h1-2,5-8,11-12,18-19,22H,3-4,9-10,13-15H2,(H,27,28,29,30)/t18-,19+,22+/m0/s1
Definition date:2013-06-24
Last modified:2014-02-14
Release date:2014-02-19
Identifier:2-{[(1S)-2-{[(1R,2S)-2-(1H-tetrazol-5-yl)cyclohexyl]carbonyl}-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-1H-isoindole-1,3(2H)-dione
1VX
1VX
Name:(1S,2R)-2-{[(1S)-5-methyl-1-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid
Formula:C27 H30 N2 O4
SMILES:O=C(O)C5CCCCC5C(=O)N2C(c1c(c(ccc1)C)CC2)CN4C(=O)c3ccccc3C4
InChi:InChI=1S/C27H30N2O4/c1-17-7-6-12-21-19(17)13-14-29(26(31)22-10-4-5-11-23(22)27(32)33)24(21)16-28-15-18-8-2-3-9-20(18)25(28)30/h2-3,6-9,12,22-24H,4-5,10-11,13-16H2,1H3,(H,32,33)/t22-,23+,24-/m1/s1
Definition date:2013-06-24
Last modified:2014-02-14
Release date:2014-02-19
Identifier:(1S,2R)-2-{[(1S)-5-methyl-1-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid
ML6
ML6
Name:7-({[3-(3-fluorophenyl)propyl]amino}methyl)quinolin-2-amine
Formula:C19 H20 F N3
SMILES:Fc1cccc(c1)CCCNCc2cc3nc(ccc3cc2)N
InChi:InChI=1S/C19H20FN3/c20-17-5-1-3-14(11-17)4-2-10-22-13-15-6-7-16-8-9-19(21)23-18(16)12-15/h1,3,5-9,11-12,22H,2,4,10,13H2,(H2,21,23)
Definition date:2013-10-09
Last modified:2014-02-14
Release date:2014-02-19
Identifier:7-({[3-(3-fluorophenyl)propyl]amino}methyl)quinolin-2-amine
7I6
7I6
Name:1-(4-aminobenzyl)-3-[(2S)-4-(methylsulfanyl)-1-{(2R)-2-[2-(methylsulfanyl)phenyl]pyrrolidin-1-yl}-1-oxobutan-2-yl]urea
Formula:C24 H32 N4 O2 S2
SMILES:O=C(N2C(c1c(SC)cccc1)CCC2)C(NC(=O)NCc3ccc(N)cc3)CCSC
InChi:InChI=1S/C24H32N4O2S2/c1-31-15-13-20(27-24(30)26-16-17-9-11-18(25)12-10-17)23(29)28-14-5-7-21(28)19-6-3-4-8-22(19)32-2/h3-4,6,8-12,20-21H,5,7,13-16,25H2,1-2H3,(H2,26,27,30)/t20-,21+/m0/s1
Definition date:2013-02-15
Last modified:2014-02-14
Release date:2014-02-19
Identifier:1-(4-aminobenzyl)-3-[(2S)-4-(methylsulfanyl)-1-{(2R)-2-[2-(methylsulfanyl)phenyl]pyrrolidin-1-yl}-1-oxobutan-2-yl]urea
2NR
2NR
Name:7-(2-fluoro-6-methoxyphenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine
Formula:C23 H21 F N2 O5
SMILES:Fc4cccc(OC)c4c1cccc2nc(oc12)Nc3cc(OC)c(OC)c(OC)c3
InChi:InChI=1S/C23H21FN2O5/c1-27-17-10-6-8-15(24)20(17)14-7-5-9-16-21(14)31-23(26-16)25-13-11-18(28-2)22(30-4)19(12-13)29-3/h5-12H,1-4H3,(H,25,26)
Definition date:2013-12-10
Last modified:2014-02-14
Release date:2014-02-19
Identifier:7-(2-fluoro-6-methoxyphenyl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine
2NS
2NS
Name:7-(1H-benzimidazol-7-yl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine
Formula:C23 H20 N4 O4
SMILES:O(c1cc(cc(OC)c1OC)Nc2nc3cccc(c3o2)c5cccc4ncnc45)C
InChi:InChI=1S/C23H20N4O4/c1-28-18-10-13(11-19(29-2)22(18)30-3)26-23-27-17-9-5-7-15(21(17)31-23)14-6-4-8-16-20(14)25-12-24-16/h4-12H,1-3H3,(H,24,25)(H,26,27)
Definition date:2013-12-10
Last modified:2014-02-14
Release date:2014-02-19
Identifier:7-(1H-benzimidazol-7-yl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine
2SW
2SW
Name:[(3R,5R,6S)-1-[(2S)-1-(tert-butylsulfonyl)butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
Formula:C28 H35 Cl2 N O5 S
SMILES:O=C(O)CC3(C(=O)N(C(CS(=O)(=O)C(C)(C)C)CC)C(c1ccc(Cl)cc1)C(c2cccc(Cl)c2)C3)C
InChi:InChI=1S/C28H35Cl2NO5S/c1-6-22(17-37(35,36)27(2,3)4)31-25(18-10-12-20(29)13-11-18)23(19-8-7-9-21(30)14-19)15-28(5,26(31)34)16-24(32)33/h7-14,22-23,25H,6,15-17H2,1-5H3,(H,32,33)/t22-,23+,25+,28+/m0/s1
Definition date:2014-01-25
Last modified:2014-02-14
Release date:2014-02-19
Identifier:[(3R,5R,6S)-1-[(2S)-1-(tert-butylsulfonyl)butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
2ZM
2ZM
Name:5-nitro-1H-benzimidazole
Formula:C7 H5 N3 O2
SMILES:[O-][N+](=O)c1cc2ncnc2cc1
InChi:InChI=1S/C7H5N3O2/c11-10(12)5-1-2-6-7(3-5)9-4-8-6/h1-4H,(H,8,9)
Definition date:2013-09-20
Last modified:2014-02-14
Release date:2014-02-19
Identifier:5-nitro-1H-benzimidazole
67Z
67Z
Name:1-(4-aminobenzyl)-3-{2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}urea
Formula:C22 H28 N4 O4
SMILES:O=C(N2C(c1c(OC)ccc(OC)c1)CCC2)CNC(=O)NCc3ccc(N)cc3
InChi:InChI=1S/C22H28N4O4/c1-29-17-9-10-20(30-2)18(12-17)19-4-3-11-26(19)21(27)14-25-22(28)24-13-15-5-7-16(23)8-6-15/h5-10,12,19H,3-4,11,13-14,23H2,1-2H3,(H2,24,25,28)/t19-/m1/s1
Definition date:2013-02-15
Last modified:2014-02-14
Release date:2014-02-19
Identifier:1-(4-aminobenzyl)-3-{2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}urea
6B4
6B4
Name:1-(4-aminobenzyl)-3-(2-{(2R)-2-[2-(methylsulfanyl)phenyl]pyrrolidin-1-yl}-2-oxoethyl)urea
Formula:C21 H26 N4 O2 S
SMILES:O=C(N2C(c1c(SC)cccc1)CCC2)CNC(=O)NCc3ccc(N)cc3
InChi:InChI=1S/C21H26N4O2S/c1-28-19-7-3-2-5-17(19)18-6-4-12-25(18)20(26)14-24-21(27)23-13-15-8-10-16(22)11-9-15/h2-3,5,7-11,18H,4,6,12-14,22H2,1H3,(H2,23,24,27)/t18-/m1/s1
Definition date:2013-02-15
Last modified:2014-02-14
Release date:2014-02-19
Identifier:1-(4-aminobenzyl)-3-(2-{(2R)-2-[2-(methylsulfanyl)phenyl]pyrrolidin-1-yl}-2-oxoethyl)urea
RBN
RBN
Name:Benzeneruthenium(II) chloride
Formula:C6 H6 Cl2 Ru
SMILES:Cl[Ru]65432(Cl)C=1C6=C5C4=C3C=12
InChi:InChI=1S/C6H6.2ClH.Ru/c1-2-4-6-5-3-1
Definition date:2013-02-19
Last modified:2014-02-14
Release date:2014-02-19
Identifier:(eta~6~-benzene)(dichloro)ruthenium
D87
D87
Name:2-butylfuro[2,3-c]quinolin-4-amine
Formula:C15 H16 N2 O
SMILES:n3c1ccccc1c2c(oc(c2)CCCC)c3N
InChi:InChI=1S/C15H16N2O/c1-2-3-6-10-9-12-11-7-4-5-8-13(11)17-15(16)14(12)18-10/h4-5,7-9H,2-3,6H2,1H3,(H2,16,17)
Definition date:2013-12-12
Last modified:2014-02-14
Release date:2014-02-19
Identifier:2-butylfuro[2,3-c]quinolin-4-amine
64I
64I
Name:2,2',3,3',5,5',6,6'-octafluorobiphenyl-4,4'-diol
Formula:C12 H2 F8 O2
SMILES:Fc1c(c(F)c(F)c(O)c1F)c2c(F)c(F)c(O)c(F)c2F
InChi:InChI=1S/C12H2F8O2/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16/h21-22H
Definition date:2013-01-04
Last modified:2014-02-14
Release date:2014-02-19
Identifier:2,2',3,3',5,5',6,6'-octafluorobiphenyl-4,4'-diol
671
671
Name:1-(4-aminobenzyl)-3-{2-[(2R)-2-(naphthalen-1-yl)pyrrolidin-1-yl]-2-oxoethyl}urea
Formula:C24 H26 N4 O2
SMILES:O=C(N3C(c1cccc2c1cccc2)CCC3)CNC(=O)NCc4ccc(N)cc4
InChi:InChI=1S/C24H26N4O2/c25-19-12-10-17(11-13-19)15-26-24(30)27-16-23(29)28-14-4-9-22(28)21-8-3-6-18-5-1-2-7-20(18)21/h1-3,5-8,10-13,22H,4,9,14-16,25H2,(H2,26,27,30)/t22-/m1/s1
Definition date:2013-02-15
Last modified:2014-02-14
Release date:2014-02-19
Identifier:1-(4-aminobenzyl)-3-{2-[(2R)-2-(naphthalen-1-yl)pyrrolidin-1-yl]-2-oxoethyl}urea
2FS
2FS
Name:(1S,2R)-2-{[(1S)-1-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid
Formula:C26 H28 N2 O4
SMILES:O=C(O)C5CCCCC5C(=O)N2C(c1c(cccc1)CC2)CN4C(=O)c3ccccc3C4
InChi:InChI=1S/C26H28N2O4/c29-24-20-10-4-2-8-18(20)15-27(24)16-23-19-9-3-1-7-17(19)13-14-28(23)25(30)21-11-5-6-12-22(21)26(31)32/h1-4,7-10,21-23H,5-6,11-16H2,(H,31,32)/t21-,22+,23-/m1/s1
Definition date:2013-10-10
Last modified:2014-02-14
Release date:2014-02-19
Identifier:(1S,2R)-2-{[(1S)-1-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}cyclohexanecarboxylic acid
2HH
2HH
Name:1-methyl-N-(pyridin-3-yl)-1H-pyrazole-5-carboxamide
Formula:C10 H10 N4 O
SMILES:O=C(Nc1cccnc1)c2ccnn2C
InChi:InChI=1S/C10H10N4O/c1-14-9(4-6-12-14)10(15)13-8-3-2-5-11-7-8/h2-7H,1H3,(H,13,15)
Definition date:2013-10-22
Last modified:2014-02-14
Release date:2014-02-19
Identifier:1-methyl-N-(pyridin-3-yl)-1H-pyrazole-5-carboxamide
2HJ
2HJ
Name:4-({[(4-tert-butylphenyl)sulfonyl]amino}methyl)-N-(pyridin-3-yl)benzamide
Formula:C23 H25 N3 O3 S
SMILES:O=C(Nc1cccnc1)c2ccc(cc2)CNS(=O)(=O)c3ccc(cc3)C(C)(C)C
InChi:InChI=1S/C23H25N3O3S/c1-23(2,3)19-10-12-21(13-11-19)30(28,29)25-15-17-6-8-18(9-7-17)22(27)26-20-5-4-14-24-16-20/h4-14,16,25H,15H2,1-3H3,(H,26,27)
Definition date:2013-10-22
Last modified:2014-02-14
Release date:2014-02-19
Identifier:4-({[(4-tert-butylphenyl)sulfonyl]amino}methyl)-N-(pyridin-3-yl)benzamide
2HL
2HL
Name:1-[(1-benzoylpiperidin-4-yl)methyl]-N-(pyridin-3-yl)-1H-benzimidazole-5-carboxamide
Formula:C26 H25 N5 O2
SMILES:O=C(c1ccccc1)N5CCC(Cn3c4ccc(C(=O)Nc2cccnc2)cc4nc3)CC5
InChi:InChI=1S/C26H25N5O2/c32-25(29-22-7-4-12-27-16-22)21-8-9-24-23(15-21)28-18-31(24)17-19-10-13-30(14-11-19)26(33)20-5-2-1-3-6-20/h1-9,12,15-16,18-19H,10-11,13-14,17H2,(H,29,32)
Definition date:2013-10-22
Last modified:2014-02-14
Release date:2014-02-19
Identifier:1-[(1-benzoylpiperidin-4-yl)methyl]-N-(pyridin-3-yl)-1H-benzimidazole-5-carboxamide
1DC
1DC
Name:3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(pyridin-4-yl)ethyl]propanamide
Formula:C18 H18 N4 O2
SMILES:O=C(NC(c1ccncc1)C)CCC3=Nc2c(cccc2)C(=O)N3
InChi:InChI=1S/C18H18N4O2/c1-12(13-8-10-19-11-9-13)20-17(23)7-6-16-21-15-5-3-2-4-14(15)18(24)22-16/h2-5,8-12H,6-7H2,1H3,(H,20,23)(H,21,22,24)/t12-/m0/s1
Definition date:2013-06-17
Last modified:2014-02-14
Release date:2014-02-19
Identifier:3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-(pyridin-4-yl)ethyl]propanamide
1DN
1DN
Name:7-[5,6-dimethoxy-2-(1,3-thiazol-2-yl)-1H-benzimidazol-1-yl]quinazoline-2,4-diamine
Formula:C20 H17 N7 O2 S
SMILES:n1ccsc1c2nc5c(n2c4cc3nc(nc(N)c3cc4)N)cc(OC)c(OC)c5
InChi:InChI=1S/C20H17N7O2S/c1-28-15-8-13-14(9-16(15)29-2)27(18(24-13)19-23-5-6-30-19)10-3-4-11-12(7-10)25-20(22)26-17(11)21/h3-9H,1-2H3,(H4,21,22,25,26)
Definition date:2013-07-30
Last modified:2014-02-14
Release date:2014-02-19
Identifier:7-[5,6-dimethoxy-2-(1,3-thiazol-2-yl)-1H-benzimidazol-1-yl]quinazoline-2,4-diamine

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数据于2024-10-09公开中

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