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Q0B
Q0B
Name:2-amino-1-(2-chlorophenyl)-N-(3-ethoxypropyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
Formula:C22 H22 Cl N5 O2
SMILES:Clc1ccccc1n3c(c(c2nc4ccccc4nc23)C(=O)NCCCOCC)N
InChi:InChI=1S/C22H22ClN5O2/c1-2-30-13-7-12-25-22(29)18-19-21(27-16-10-5-4-9-15(16)26-19)28(20(18)24)17-11-6-3-8-14(17)23/h3-6,8-11H,2,7,12-13,24H2,1H3,(H,25,29)
Definition date:2014-03-21
Last modified:2014-09-05
Release date:2014-08-13
Identifier:2-amino-1-(2-chlorophenyl)-N-(3-ethoxypropyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
ZO0
ZO0
Name:4-(4-METHYL-1,4-DIAZEPAN-1-YL)-2-(TRIFLUOROMETHYL)QUINAZOLINE
Formula:C15 H17 F3 N4
SMILES:FC(F)(F)c1nc3c(c(n1)N2CCCN(C)CC2)cccc3
InChi:InChI=1S/C15H17F3N4/c1-21-7-4-8-22(10-9-21)13-11-5-2-3-6-12(11)19-14(20-13)15(16,17)18/h2-3,5-6H,4,7-10H2,1H3
Definition date:2009-11-23
Last modified:2014-09-05
Identifier:4-(4-methyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)quinazoline
UW2
UW2
Name:1-{4-amino-3-[2-(cyclopropyloxy)quinolin-6-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}-2-methylpropan-2-ol
Formula:C21 H22 N6 O2
SMILES:n1c(c2c(nc1)n(nc2c5cc4ccc(OC3CC3)nc4cc5)CC(O)(C)C)N
InChi:InChI=1S/C21H22N6O2/c1-21(2,28)10-27-20-17(19(22)23-11-24-20)18(26-27)13-3-7-15-12(9-13)4-8-16(25-15)29-14-5-6-14/h3-4,7-9,11,14,28H,5-6,10H2,1-2H3,(H2,22,23,24)
Definition date:2014-07-14
Last modified:2014-09-05
Release date:2014-08-27
Identifier:1-{4-amino-3-[2-(cyclopropyloxy)quinolin-6-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}-2-methylpropan-2-ol
X6C
X6C
Name:(2S,4R)-1-ethanoyl-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
Formula:C17 H19 N3 O4
SMILES:O=C(N1CC(O)CC1C(=O)NCc3ccc(c2ocnc2)cc3)C
InChi:InChI=1S/C17H19N3O4/c1-11(21)20-9-14(22)6-15(20)17(23)19-7-12-2-4-13(5-3-12)16-8-18-10-24-16/h2-5,8,10,14-15,22H,6-7,9H2,1H3,(H,19,23)/t14-,15+/m1/s1
Definition date:2013-04-29
Last modified:2014-09-05
Release date:2013-11-27
Identifier:(4R)-1-acetyl-4-hydroxy-N-[4-(1,3-oxazol-5-yl)benzyl]-L-prolinamide
YM3
YM3
Name:ETHYL 4-(2-(AMINOMETHYL)MORPHOLINO)-1H-PYRAZOLO[3,4-B]PYRIDINE-5-CARBOXYLATE
Formula:C14 H19 N5 O3
SMILES:O=C(OCC)c1c(c2cnnc2nc1)N3CC(OCC3)CN
InChi:InChI=1S/C14H19N5O3/c1-2-21-14(20)11-6-16-13-10(7-17-18-13)12(11)19-3-4-22-9(5-15)8-19/h6-7,9H,2-5,8,15H2,1H3,(H,16,17,18)/t9-/m0/s1
Definition date:2011-06-06
Last modified:2014-09-05
Identifier:ethyl 4-[(2S)-2-(aminomethyl)morpholin-4-yl]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
YM5
YM5
Name:(3-{4-[(2S)-2-(AMINOMETHYL)MORPHOLIN-4-YL]-7H-PYRROLO[2,3-D]PYRIMIDIN-5-YL}PHENYL)METHANOL
Formula:C18 H21 N5 O2
SMILES:n1cnc4c(c1N2CC(OCC2)CN)c(c3cccc(c3)CO)cn4
InChi:InChI=1S/C18H21N5O2/c19-7-14-9-23(4-5-25-14)18-16-15(8-20-17(16)21-11-22-18)13-3-1-2-12(6-13)10-24/h1-3,6,8,11,14,24H,4-5,7,9-10,19H2,(H,20,21,22)/t14-/m0/s1
Definition date:2011-06-06
Last modified:2014-09-05
Identifier:(3-{4-[(2S)-2-(aminomethyl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}phenyl)methanol
YM8
YM8
Name:(R)-5-(8-CHLOROISOQUINOLIN-3-YLAMINO)-3-(1-(DIMETHYLAMINO)PROPAN-2-YLOXY)PYRAZINE-2-CARBONITRILE
Formula:C19 H19 Cl N6 O
SMILES:Clc2cccc1cc(ncc12)Nc3nc(OC(CN(C)C)C)c(nc3)C#N
InChi:InChI=1S/C19H19ClN6O/c1-12(11-26(2)3)27-19-16(8-21)22-10-18(25-19)24-17-7-13-5-4-6-15(20)14(13)9-23-17/h4-7,9-10,12H,11H2,1-3H3,(H,23,24,25)/t12-/m1/s1
Definition date:2011-06-06
Last modified:2014-09-05
Identifier:5-[(8-chloroisoquinolin-3-yl)amino]-3-{[(2R)-1-(dimethylamino)propan-2-yl]oxy}pyrazine-2-carbonitrile
NKH
NKH
Name:N-(4-CHLORO-2,5-DIMETHOXYPHENYL)QUINOLINE-8-CARBOXAMIDE
Formula:C18 H15 Cl N2 O3
SMILES:Clc1c(OC)cc(c(OC)c1)NC(=O)c2cccc3cccnc23
InChi:InChI=1S/C18H15ClN2O3/c1-23-15-10-14(16(24-2)9-13(15)19)21-18(22)12-7-3-5-11-6-4-8-20-17(11)12/h3-10H,1-2H3,(H,21,22)
Definition date:2013-05-18
Last modified:2014-09-05
Release date:2013-09-18
Identifier:N-(4-chloro-2,5-dimethoxyphenyl)quinoline-8-carboxamide
P9I
P9I
Name:1-[1-(PYRIDIN-2-YL)INDOLIZIN-3-YL]ETHAN-1-ONE
Formula:C15 H13 N2 O
SMILES:OC(=C2C=C(c1ncccc1)c3cccc[n+]23)C
InChi:InChI=1S/C15H12N2O/c1-11(18)15-10-12(13-6-2-4-8-16-13)14-7-3-5-9-17(14)15/h2-10H,1H3/p+1
Definition date:2011-11-26
Last modified:2014-09-05
Identifier:(3Z)-3-(1-hydroxyethylidene)-1-(pyridin-2-yl)-3H-indolizinium
P9L
P9L
Name:1,3-dimethyl-6-(morpholin-4-ylsulfonyl)-3,4-dihydroquinazolin-2(1H)-one
Formula:C14 H19 N3 O4 S
SMILES:O=S(=O)(N1CCOCC1)c3cc2c(N(C(=O)N(C)C2)C)cc3
InChi:InChI=1S/C14H19N3O4S/c1-15-10-11-9-12(3-4-13(11)16(2)14(15)18)22(19,20)17-5-7-21-8-6-17/h3-4,9H,5-8,10H2,1-2H3
Definition date:2011-11-26
Last modified:2014-09-05
Identifier:1,3-dimethyl-6-(morpholin-4-ylsulfonyl)-3,4-dihydroquinazolin-2(1H)-one
083
083
Name:4,6-dimethyl-N'-(3-pyridin-2-ylisoquinolin-1-yl)pyrimidine-2-carboximidamide
Formula:C21 H18 N6
SMILES:n1c(cc(nc1C(=N/c4nc(c2ncccc2)cc3c4cccc3)/N)C)C
InChi:InChI=1S/C21H18N6/c1-13-11-14(2)25-21(24-13)19(22)27-20-16-8-4-3-7-15(16)12-18(26-20)17-9-5-6-10-23-17/h3-12H,1-2H3,(H2,22,26,27)
Definition date:2013-03-21
Last modified:2014-09-05
Release date:2013-05-22
Identifier:4,6-dimethyl-N'-[3-(pyridin-2-yl)isoquinolin-1-yl]pyrimidine-2-carboximidamide
08C
08C
Name:2-(4-methoxyphenyl)-3,4-dihydroquinazolin-4-one
Formula:C15 H12 N2 O2
SMILES:O=C2c3ccccc3N=C(c1ccc(OC)cc1)N2
InChi:InChI=1S/C15H12N2O2/c1-19-11-8-6-10(7-9-11)14-16-13-5-3-2-4-12(13)15(18)17-14/h2-9H,1H3,(H,16,17,18)
Definition date:2013-06-20
Last modified:2014-09-05
Release date:2013-10-30
Identifier:2-(4-methoxyphenyl)quinazolin-4(3H)-one
TR0
TR0
Name:(4R)-N-(BIPHENYL-4-YLMETHYL)-4-HYDROXY-1-[(3-METHYLISOXAZOL-5-YL)ACETYL]-L-PROLINAMIDE
Formula:C24 H25 N3 O4
SMILES:O=C(N3C(C(=O)NCc2ccc(c1ccccc1)cc2)CC(O)C3)Cc4onc(c4)C
InChi:InChI=1S/C24H25N3O4/c1-16-11-21(31-26-16)13-23(29)27-15-20(28)12-22(27)24(30)25-14-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-11,20,22,28H,12-15H2,1H3,(H,25,30)/t20-,22+/m1/s1
Definition date:2011-07-06
Last modified:2014-09-05
Identifier:(4R)-N-(biphenyl-4-ylmethyl)-4-hydroxy-1-[(3-methyl-1,2-oxazol-5-yl)acetyl]-L-prolinamide
O19
O19
Name:(2R)-N-[4-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
Formula:C25 H28 N6 O2
SMILES:O=C(Nc1ccc(cc1)c2nc(ncc2)Nc4ccc(N3CCOCC3)cc4)C5NCCC5
InChi:InChI=1S/C25H28N6O2/c32-24(23-2-1-12-26-23)28-19-5-3-18(4-6-19)22-11-13-27-25(30-22)29-20-7-9-21(10-8-20)31-14-16-33-17-15-31/h3-11,13,23,26H,1-2,12,14-17H2,(H,28,32)(H,27,29,30)/t23-/m1/s1
Definition date:2012-09-21
Last modified:2014-09-05
Release date:2012-11-16
Identifier:N-[4-(2-{[4-(morpholin-4-yl)phenyl]amino}pyrimidin-4-yl)phenyl]-D-prolinamide
S5B
S5B
Name:4-[(2-tert-butylphenyl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxylic acid
Formula:C25 H25 N3 O3
SMILES:O=C(O)c3cnc1cc(ccc1c3Nc2ccccc2C(C)(C)C)c4c(onc4C)C
InChi:InChI=1S/C25H25N3O3/c1-14-22(15(2)31-28-14)16-10-11-17-21(12-16)26-13-18(24(29)30)23(17)27-20-9-7-6-8-19(20)25(3,4)5/h6-13H,1-5H3,(H,26,27)(H,29,30)
Definition date:2012-02-26
Last modified:2014-09-05
Identifier:4-[(2-tert-butylphenyl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxylic acid
ZUN
ZUN
Name:(4R)-N-[4-(DIHYDROXYAMINO)BENZYL]-4-HYDROXY-1-[(3-METHYLISOXAZOL-5-YL)ACETYL]-L-PROLINAMIDE
Formula:C18 H22 N4 O6
SMILES:O=C(N2C(C(=O)NCc1ccc(N(O)O)cc1)CC(O)C2)Cc3onc(c3)C
InChi:InChI=1S/C18H22N4O6/c1-11-6-15(28-20-11)8-17(24)21-10-14(23)7-16(21)18(25)19-9-12-2-4-13(5-3-12)22(26)27/h2-6,14,16,23,26-27H,7-10H2,1H3,(H,19,25)/t14-,16+/m1/s1
Definition date:2011-07-19
Last modified:2014-09-05
Identifier:(4R)-N-[4-(dihydroxyamino)benzyl]-4-hydroxy-1-[(3-methyl-1,2-oxazol-5-yl)acetyl]-L-prolinamide
VWN
VWN
Name:2-[(1-methyl-1H-benzimidazol-2-yl)methyl]-6-morpholin-4-ylpyrimidin-4(3H)-one
Formula:C17 H19 N5 O2
SMILES:O=C1C=C(N=C(N1)Cc3nc2ccccc2n3C)N4CCOCC4
InChi:InChI=1S/C17H19N5O2/c1-21-13-5-3-2-4-12(13)18-15(21)10-14-19-16(11-17(23)20-14)22-6-8-24-9-7-22/h2-5,11H,6-10H2,1H3,(H,19,20,23)
Definition date:2012-02-20
Last modified:2014-09-05
Identifier:2-[(1-methyl-1H-benzimidazol-2-yl)methyl]-6-(morpholin-4-yl)pyrimidin-4(3H)-one
TG0
TG0
Name:(2S,4R)-1-(3-amino-2-methylbenzoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide
Formula:C24 H26 N4 O3 S
SMILES:O=C(c1cccc(N)c1C)N2CC(O)CC2C(=O)NCc4ccc(c3scnc3C)cc4
InChi:InChI=1S/C24H26N4O3S/c1-14-19(4-3-5-20(14)25)24(31)28-12-18(29)10-21(28)23(30)26-11-16-6-8-17(9-7-16)22-15(2)27-13-32-22/h3-9,13,18,21,29H,10-12,25H2,1-2H3,(H,26,30)/t18-,21+/m1/s1
Definition date:2012-09-05
Last modified:2014-09-05
Release date:2012-10-19
Identifier:(4R)-1-(3-amino-2-methylbenzoyl)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide
T1C
T1C
Name:TIGECYCLINE
Formula:C29 H41 N5 O8
SMILES:O=C2C1=C(O)C4(O)C(=O)C(=C(O)C(C4CC1Cc3c2c(O)c(NC(=O)CNC(C)(C)C)cc3[NH+](C)C)[NH+](C)C)C(=O)N
InChi:InChI=1S/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36,38-39,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/p+2/t12-,14-,21-,29-/m0/s1
Definition date:2011-11-07
Last modified:2014-09-05
Release date:2012-11-16
Identifier:(1S,4aS,11aR,12aS)-8-[(N-tert-butylglycyl)amino]-3-carbamoyl-2,4a,5,7-tetrahydroxy-N,N,N',N'-tetramethyl-4,6-dioxo-1,4,4a,6,11,11a,12,12a-octahydrotetracene-1,10-diaminium
KGW
KGW
Name:2-(4-(2-methoxy-4-morpholinophenylamino)-1,3,5-triazin-2-ylamino)-N-methylbenzamide
Formula:C22 H25 N7 O3
SMILES:O=C(NC)c1ccccc1Nc2ncnc(n2)Nc4c(OC)cc(N3CCOCC3)cc4
InChi:InChI=1S/C22H25N7O3/c1-23-20(30)16-5-3-4-6-17(16)26-21-24-14-25-22(28-21)27-18-8-7-15(13-19(18)31-2)29-9-11-32-12-10-29/h3-8,13-14H,9-12H2,1-2H3,(H,23,30)(H2,24,25,26,27,28)
Definition date:2013-06-05
Last modified:2014-09-05
Release date:2013-07-24
Identifier:2-[(4-{[2-methoxy-4-(morpholin-4-yl)phenyl]amino}-1,3,5-triazin-2-yl)amino]-N-methylbenzamide
Q7M
Q7M
Name:2-amino-1-[4-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)phenyl]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
Formula:C25 H18 F3 N7 O2
SMILES:FC(F)(F)c1cc(ccc1)NC(=O)Nc2ccc(cc2)n4c(c(c3nc5ccccc5nc34)C(=O)N)N
InChi:InChI=1S/C25H18F3N7O2/c26-25(27,28)13-4-3-5-15(12-13)32-24(37)31-14-8-10-16(11-9-14)35-21(29)19(22(30)36)20-23(35)34-18-7-2-1-6-17(18)33-20/h1-12H,29H2,(H2,30,36)(H2,31,32,37)
Definition date:2014-03-25
Last modified:2014-09-05
Release date:2014-08-13
Identifier:2-amino-1-[4-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)phenyl]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
NQB
NQB
Name:N-CYCLOPROPYL-4-METHYL-3-[6-(4-METHYLPIPERAZIN-1-YL)-4-OXIDANYLIDENE-QUINAZOLIN-3-YL]BENZAMIDE
Formula:C24 H27 N5 O2
SMILES:O=C(NC1CC1)c2cc(c(cc2)C)N3C(=O)c4cc(ccc4N=C3)N5CCN(C)CC5
InChi:InChI=1S/C24H27N5O2/c1-16-3-4-17(23(30)26-18-5-6-18)13-22(16)29-15-25-21-8-7-19(14-20(21)24(29)31)28-11-9-27(2)10-12-28/h3-4,7-8,13-15,18H,5-6,9-12H2,1-2H3,(H,26,30)
Definition date:2011-11-30
Last modified:2014-09-05
Identifier:N-cyclopropyl-4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3(4H)-yl]benzamide
TVP
TVP
Name:(2S)-1-ACETYL-2-METHYL-1,2,3,4-TETRAHYDROQUINOLINE
Formula:C12 H15 N O
SMILES:O=C(N2c1ccccc1CCC2C)C
InChi:InChI=1S/C12H15NO/c1-9-7-8-11-5-3-4-6-12(11)13(9)10(2)14/h3-6,9H,7-8H2,1-2H3/t9-/m0/s1
Definition date:2011-11-26
Last modified:2014-09-05
Identifier:1-[(2S)-2-methyl-3,4-dihydroquinolin-1(2H)-yl]ethanone
VYR
VYR
Name:N-[(S)-1-[5-(5-Chloro-thiophen-2-yl)-isoxazol-3-ylmethyl]-2-(4-methoxy-piperidin-1-yl)-2-oxo-ethyl]-2-ethyl-3-(3-oxo-morpholin-4-yl)-benzenesulfonamide
Formula:C28 H33 Cl N4 O7 S2
SMILES:Clc5sc(c1onc(c1)CC(C(=O)N2CCC(OC)CC2)NS(=O)(=O)c4cccc(N3C(=O)COCC3)c4CC)cc5
InChi:InChI=1S/C28H33ClN4O7S2/c1-3-20-22(33-13-14-39-17-27(33)34)5-4-6-25(20)42(36,37)31-21(28(35)32-11-9-19(38-2)10-12-32)15-18-16-23(40-30-18)24-7-8-26(29)41-24/h4-8,16,19,21,31H,3,9-15,17H2,1-2H3/t21-/m0/s1
Definition date:2013-06-19
Last modified:2014-09-05
Release date:2013-12-18
Identifier:N-[(2S)-3-[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]-1-(4-methoxypiperidin-1-yl)-1-oxopropan-2-yl]-2-ethyl-3-(3-oxomorpholin-4-yl)benzenesulfonamide
QC0
QC0
Name:N-[4-METHYL-3-[6-(4-METHYLPIPERAZIN-1-YL)-4-OXIDANYLIDENE-QUINAZOLIN-3-YL]PHENYL]FURAN-3-CARBOXAMIDE
Formula:C25 H25 N5 O3
SMILES:O=C(Nc4ccc(c(N3C=Nc2ccc(N1CCN(C)CC1)cc2C3=O)c4)C)c5ccoc5
InChi:InChI=1S/C25H25N5O3/c1-17-3-4-19(27-24(31)18-7-12-33-15-18)13-23(17)30-16-26-22-6-5-20(14-21(22)25(30)32)29-10-8-28(2)9-11-29/h3-7,12-16H,8-11H2,1-2H3,(H,27,31)
Definition date:2011-11-30
Last modified:2014-09-05
Identifier:N-{4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3(4H)-yl]phenyl}furan-3-carboxamide

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数据于2024-08-07公开中

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