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3QO
3QO
Name:4-benzylpyridine
Formula:C12 H11 N
SMILES:n1ccc(cc1)Cc2ccccc2
InChi:InChI=1S/C12H11N/c1-2-4-11(5-3-1)10-12-6-8-13-9-7-12/h1-9H,10H2
Definition date:2011-02-16
Last modified:2011-09-09
Identifier:4-benzylpyridine
B2J
B2J
Name:4-(ethylsulfanyl)-6-methyl-1,3,5-triazin-2-amine
Formula:C6 H10 N4 S
SMILES:S(c1nc(nc(n1)N)C)CC
InChi:InChI=1S/C6H10N4S/c1-3-11-6-9-4(2)8-5(7)10-6/h3H2,1-2H3,(H2,7,8,9,10)
Definition date:2011-08-02
Last modified:2011-09-09
Identifier:4-(ethylsulfanyl)-6-methyl-1,3,5-triazin-2-amine
B2K
B2K
Name:4-Methyl-6-(toluene-4-sulfonyl)-pyrimidin-2-ylamine
Formula:C12 H13 N3 O2 S
SMILES:O=S(=O)(c1nc(nc(c1)C)N)c2ccc(cc2)C
InChi:InChI=1S/C12H13N3O2S/c1-8-3-5-10(6-4-8)18(16,17)11-7-9(2)14-12(13)15-11/h3-7H,1-2H3,(H2,13,14,15)
Definition date:2011-08-02
Last modified:2011-09-09
Identifier:4-methyl-6-[(4-methylphenyl)sulfonyl]pyrimidin-2-amine
B2L
B2L
Name:4-(1H,3H-benzo[de]isochromen-6-yl)-6-methylpyrimidin-2-amine
Formula:C17 H15 N3 O
SMILES:n1c(cc(nc1N)c2ccc4c3c2cccc3COC4)C
InChi:InChI=1S/C17H15N3O/c1-10-7-15(20-17(18)19-10)13-6-5-12-9-21-8-11-3-2-4-14(13)16(11)12/h2-7H,8-9H2,1H3,(H2,18,19,20)
Definition date:2011-08-02
Last modified:2011-09-09
Identifier:4-(1H,3H-benzo[de]isochromen-6-yl)-6-methylpyrimidin-2-amine
B2T
B2T
Name:4-(2-chlorophenyl)-6-(methylsulfanyl)-1,3,5-triazin-2-amine
Formula:C10 H9 Cl N4 S
SMILES:Clc2c(c1nc(nc(SC)n1)N)cccc2
InChi:InChI=1S/C10H9ClN4S/c1-16-10-14-8(13-9(12)15-10)6-4-2-3-5-7(6)11/h2-5H,1H3,(H2,12,13,14,15)
Definition date:2011-08-03
Last modified:2011-09-09
Identifier:4-(2-chlorophenyl)-6-(methylsulfanyl)-1,3,5-triazin-2-amine
B2X
B2X
Name:4-(5-chloro-1H,3H-benzo[de]isochromen-6-yl)-6-(methylsulfanyl)-1,3,5-triazin-2-amine
Formula:C16 H13 Cl N4 O S
SMILES:Clc2c(c1cccc3c1c(c2)COC3)c4nc(nc(SC)n4)N
InChi:InChI=1S/C16H13ClN4OS/c1-23-16-20-14(19-15(18)21-16)13-10-4-2-3-8-6-22-7-9(12(8)10)5-11(13)17/h2-5H,6-7H2,1H3,(H2,18,19,20,21)
Definition date:2011-08-03
Last modified:2011-09-09
Identifier:4-(5-chloro-1H,3H-benzo[de]isochromen-6-yl)-6-(methylsulfanyl)-1,3,5-triazin-2-amine
PB8
PB8
Name:(2S)-2-[(3R)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl}-4-phenylbutanamide
Formula:C38 H46 F2 N4 O4
SMILES:Fc1cc(cc(F)c1)CC(NC(=O)C(N2C(=O)C(NC(=O)C)(CC2)CC(C)C)CCc3ccccc3)C(O)C5NCc4ccccc4C5
InChi:InChI=1S/C38H46F2N4O4/c1-24(2)22-38(43-25(3)45)15-16-44(37(38)48)34(14-13-26-9-5-4-6-10-26)36(47)42-33(19-27-17-30(39)21-31(40)18-27)35(46)32-20-28-11-7-8-12-29(28)23-41-32/h4-12,17-18,21,24,32-35,41,46H,13-16,19-20,22-23H2,1-3H3,(H,42,47)(H,43,45)/t32-,33+,34+,35-,38+/m1/s1
Definition date:2011-06-24
Last modified:2011-09-02
Identifier:(2S)-2-[(3R)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl}-4-phenylbutanamide
C0K
C0K
Name:{(1S)-1-(3,4-difluorophenyl)-4-[hydroxy(methyl)amino]-4-oxobutyl}phosphonic acid
Formula:C11 H14 F2 N O5 P
SMILES:Fc1ccc(cc1F)C(CCC(=O)N(O)C)P(=O)(O)O
InChi:InChI=1S/C11H14F2NO5P/c1-14(16)11(15)5-4-10(20(17,18)19)7-2-3-8(12)9(13)6-7/h2-3,6,10,16H,4-5H2,1H3,(H2,17,18,19)/t10-/m0/s1
Definition date:2011-04-13
Last modified:2011-09-02
Identifier:{(1S)-1-(3,4-difluorophenyl)-4-[hydroxy(methyl)amino]-4-oxobutyl}phosphonic acid
S89
S89
Name:N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-Nalpha-[(2E)-3-phenylprop-2-enoyl]-L-phenylalaninamide
Formula:C27 H28 N2 O3
SMILES:O=C(C=Cc1ccccc1)NC(C(=O)NC(Cc2ccccc2)CO)Cc3ccccc3
InChi:InChI=1S/C27H28N2O3/c30-20-24(18-22-12-6-2-7-13-22)28-27(32)25(19-23-14-8-3-9-15-23)29-26(31)17-16-21-10-4-1-5-11-21/h1-17,24-25,30H,18-20H2,(H,28,32)(H,29,31)/b17-16+/t24-,25-/m0/s1
Definition date:2011-07-18
Last modified:2011-09-02
Identifier:N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-Nalpha-[(2E)-3-phenylprop-2-enoyl]-L-phenylalaninamide
ANK
ANK
Name:9-{5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]-beta-L-ribofuranosyl}-9H-purin-6-amine
Formula:C10 H17 N6 O12 P3
SMILES:O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChi:InChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m0/s1
Definition date:2010-09-13
Last modified:2011-09-02
Identifier:9-{5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]-beta-L-ribofuranosyl}-9H-purin-6-amine
E1B
E1B
Name:5-[(3-ethynylphenyl)amino]pyrimido[4,5-c]quinoline-8-carboxylic acid
Formula:C20 H12 N4 O2
SMILES:O=C(O)c3cc2nc(c1ncncc1c2cc3)Nc4cc(C#C)ccc4
InChi:InChI=1S/C20H12N4O2/c1-2-12-4-3-5-14(8-12)23-19-18-16(10-21-11-22-18)15-7-6-13(20(25)26)9-17(15)24-19/h1,3-11H,(H,23,24)(H,25,26)
Definition date:2010-10-27
Last modified:2011-09-02
Identifier:5-[(3-ethynylphenyl)amino]pyrimido[4,5-c]quinoline-8-carboxylic acid
ZOO
ZOO
Name:(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(5-fluoropent-1-yn-1-yl)phenyl]-3-methyl-3,5-dihydro-4H-imidazol-4-one
Formula:C22 H19 F4 N3 O2
SMILES:O=C2N(C(=NC2(c1cc(C#CCCCF)c(F)cc1)c3ccc(OC(F)F)cc3)N)C
InChi:InChI=1S/C22H19F4N3O2/c1-29-19(30)22(28-21(29)27,15-6-9-17(10-7-15)31-20(25)26)16-8-11-18(24)14(13-16)5-3-2-4-12-23/h6-11,13,20H,2,4,12H2,1H3,(H2,27,28)/t22-/m1/s1
Definition date:2010-09-01
Last modified:2011-08-26
Identifier:(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(5-fluoropent-1-yn-1-yl)phenyl]-3-methyl-3,5-dihydro-4H-imidazol-4-one
ZYD
ZYD
Name:(1R,3S,5Z)-5-{(2E)-2-[(3aR,7aS)-7a-(7-hydroxy-7-methyloctyl)octahydro-4H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol
Formula:C27 H44 O3
SMILES:OC3C(=C)C(=C/C=C1CCCC2(CCCCCCC(O)(C)C)CCCC12)CC(O)C3
InChi:InChI=1S/C27H44O3/c1-20-22(18-23(28)19-25(20)29)13-12-21-10-8-16-27(17-9-11-24(21)27)15-7-5-4-6-14-26(2,3)30/h12-13,23-25,28-30H,1,4-11,14-19H2,2-3H3/b21-12+,22-13-/t23-,24+,25+,27-/m1/s1
Definition date:2010-10-27
Last modified:2011-08-26
Identifier:(1R,3S,5Z)-5-{(2E)-2-[(3aR,7aS)-7a-(7-hydroxy-7-methyloctyl)octahydro-4H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol (non-preferred name)
P88
P88
Name:7-(4-{[3-(2,6-dimethylphenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)isoquinoline-3-carboxylic acid
Formula:C31 H28 N2 O4
SMILES:O=C(O)c2ncc1cc(ccc1c2)c5ccc(OCc4c(onc4c3c(cccc3C)C)C(C)C)cc5
InChi:InChI=1S/C31H28N2O4/c1-18(2)30-26(29(33-37-30)28-19(3)6-5-7-20(28)4)17-36-25-12-10-21(11-13-25)22-8-9-23-15-27(31(34)35)32-16-24(23)14-22/h5-16,18H,17H2,1-4H3,(H,34,35)
Definition date:2010-10-18
Last modified:2011-08-26
Identifier:7-(4-{[3-(2,6-dimethylphenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)isoquinoline-3-carboxylic acid
PB0
PB0
Name:(2S)-2-[(3R)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl}-4-phenylbutanamide
Formula:C36 H50 F2 N4 O5
SMILES:Fc1cc(cc(F)c1)CC(NC(=O)C(N2C(=O)C(NC(=O)C)(CC2)CC(C)C)CCc3ccccc3)C(O)C4NCC(OCCC)C4
InChi:InChI=1S/C36H50F2N4O5/c1-5-15-47-29-20-30(39-22-29)33(44)31(18-26-16-27(37)19-28(38)17-26)40-34(45)32(12-11-25-9-7-6-8-10-25)42-14-13-36(35(42)46,21-23(2)3)41-24(4)43/h6-10,16-17,19,23,29-33,39,44H,5,11-15,18,20-22H2,1-4H3,(H,40,45)(H,41,43)/t29-,30-,31+,32+,33-,36+/m1/s1
Definition date:2011-03-21
Last modified:2011-08-26
Identifier:(2S)-2-[(3R)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl}-4-phenylbutanamide
PB7
PB7
Name:(2S)-2-{(3S)-3-(acetylamino)-3-[(2S)-butan-2-yl]-2-oxopyrrolidin-1-yl}-N-{(2S,3R)-3-hydroxy-4-[(3-methoxybenzyl)amino]-1-phenylbutan-2-yl}-4-phenylbutanamide
Formula:C38 H50 N4 O5
SMILES:O=C(NC(Cc1ccccc1)C(O)CNCc2cccc(OC)c2)C(N3C(=O)C(NC(=O)C)(CC3)C(C)CC)CCc4ccccc4
InChi:InChI=1S/C38H50N4O5/c1-5-27(2)38(41-28(3)43)21-22-42(37(38)46)34(20-19-29-13-8-6-9-14-29)36(45)40-33(24-30-15-10-7-11-16-30)35(44)26-39-25-31-17-12-18-32(23-31)47-4/h6-18,23,27,33-35,39,44H,5,19-22,24-26H2,1-4H3,(H,40,45)(H,41,43)/t27-,33-,34-,35+,38-/m0/s1
Definition date:2011-06-24
Last modified:2011-08-26
Identifier:(2S)-2-{(3S)-3-(acetylamino)-3-[(2S)-butan-2-yl]-2-oxopyrrolidin-1-yl}-N-{(2S,3R)-3-hydroxy-4-[(3-methoxybenzyl)amino]-1-phenylbutan-2-yl}-4-phenylbutanamide
3QV
3QV
Name:7-hydroxy-2-oxo-2H-chromene-3-carbonitrile
Formula:C10 H5 N O3
SMILES:N#CC1=Cc2c(OC1=O)cc(O)cc2
InChi:InChI=1S/C10H5NO3/c11-5-7-3-6-1-2-8(12)4-9(6)14-10(7)13/h1-4,12H
Definition date:2011-03-03
Last modified:2011-08-26
Identifier:7-hydroxy-2-oxo-2H-chromene-3-carbonitrile
3RU
3RU
Name:3-(2-aminoquinolin-3-yl)-N-(cyclohexylmethyl)propanamide
Formula:C19 H25 N3 O
SMILES:O=C(NCC1CCCCC1)CCc2cc3ccccc3nc2N
InChi:InChI=1S/C19H25N3O/c20-19-16(12-15-8-4-5-9-17(15)22-19)10-11-18(23)21-13-14-6-2-1-3-7-14/h4-5,8-9,12,14H,1-3,6-7,10-11,13H2,(H2,20,22)(H,21,23)
Definition date:2011-05-05
Last modified:2011-08-26
Identifier:3-(2-aminoquinolin-3-yl)-N-(cyclohexylmethyl)propanamide
RSV
RSV
Name:6-(thiophen-3-yl)quinolin-2-amine
Formula:C13 H10 N2 S
SMILES:n3c2ccc(c1ccsc1)cc2ccc3N
InChi:InChI=1S/C13H10N2S/c14-13-4-2-10-7-9(1-3-12(10)15-13)11-5-6-16-8-11/h1-8H,(H2,14,15)
Definition date:2011-05-04
Last modified:2011-08-26
Identifier:6-(thiophen-3-yl)quinolin-2-amine
RTM
RTM
Name:3-(2-aminoquinolin-3-yl)-N-cyclohexyl-N-methylpropanamide
Formula:C19 H25 N3 O
SMILES:O=C(N(C1CCCCC1)C)CCc2cc3ccccc3nc2N
InChi:InChI=1S/C19H25N3O/c1-22(16-8-3-2-4-9-16)18(23)12-11-15-13-14-7-5-6-10-17(14)21-19(15)20/h5-7,10,13,16H,2-4,8-9,11-12H2,1H3,(H2,20,21)
Definition date:2011-05-04
Last modified:2011-08-26
Identifier:3-(2-aminoquinolin-3-yl)-N-cyclohexyl-N-methylpropanamide
89P
89P
Name:6-(4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)quinoline-2-carboxylic acid
Formula:C29 H22 Cl2 N2 O4
SMILES:O=C(O)c5nc1c(cc(cc1)c4ccc(OCc3c(onc3c2c(Cl)cccc2Cl)C(C)C)cc4)cc5
InChi:InChI=1S/C29H22Cl2N2O4/c1-16(2)28-21(27(33-37-28)26-22(30)4-3-5-23(26)31)15-36-20-10-6-17(7-11-20)18-8-12-24-19(14-18)9-13-25(32-24)29(34)35/h3-14,16H,15H2,1-2H3,(H,34,35)
Definition date:2010-10-18
Last modified:2011-08-26
Identifier:6-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)quinoline-2-carboxylic acid
053
053
Name:1-[(2-aminopyridin-4-yl)methyl]-3-(2-oxo-1,2-dihydropyridin-3-yl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid
Formula:C21 H15 F3 N4 O3
SMILES:FC(F)(F)c1cc2c(cc1)n(c(c2C3=CC=CNC3=O)C(=O)O)Cc4ccnc(N)c4
InChi:InChI=1S/C21H15F3N4O3/c22-21(23,24)12-3-4-15-14(9-12)17(13-2-1-6-27-19(13)29)18(20(30)31)28(15)10-11-5-7-26-16(25)8-11/h1-9H,10H2,(H2,25,26)(H,27,29)(H,30,31)
Definition date:2011-06-28
Last modified:2011-08-26
Identifier:1-[(2-aminopyridin-4-yl)methyl]-3-(2-oxo-1,2-dihydropyridin-3-yl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid
054
054
Name:1-[(2-aminopyridin-4-yl)methyl]-3-(2,4-dioxo-1,2-dihydrothieno[3,4-d]pyrimidin-3(4H)-yl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid
Formula:C22 H14 F3 N5 O4 S
SMILES:FC(F)(F)c1ccc4c(c1)c(N3C(=O)c2cscc2NC3=O)c(C(=O)O)n4Cc5ccnc(N)c5
InChi:InChI=1S/C22H14F3N5O4S/c23-22(24,25)11-1-2-15-12(6-11)17(30-19(31)13-8-35-9-14(13)28-21(30)34)18(20(32)33)29(15)7-10-3-4-27-16(26)5-10/h1-6,8-9H,7H2,(H2,26,27)(H,28,34)(H,32,33)
Definition date:2011-06-29
Last modified:2011-08-26
Identifier:1-[(2-aminopyridin-4-yl)methyl]-3-(2,4-dioxo-1,2-dihydrothieno[3,4-d]pyrimidin-3(4H)-yl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid
058
058
Name:1-benzyl-5-chloro-3-(2-fluorophenyl)-1H-indole-2-carboxylic acid
Formula:C22 H15 Cl F N O2
SMILES:Fc4ccccc4c2c1cc(Cl)ccc1n(c2C(=O)O)Cc3ccccc3
InChi:InChI=1S/C22H15ClFNO2/c23-15-10-11-19-17(12-15)20(16-8-4-5-9-18(16)24)21(22(26)27)25(19)13-14-6-2-1-3-7-14/h1-12H,13H2,(H,26,27)
Definition date:2011-06-27
Last modified:2011-08-26
Identifier:1-benzyl-5-chloro-3-(2-fluorophenyl)-1H-indole-2-carboxylic acid
PD4
PD4
Name:6-(6-methoxypyridin-3-yl)-2-[(2-morpholin-4-ylethyl)amino]-4-(2-propoxyethyl)pyrido[2,3-b]pyrazin-3(4H)-one
Formula:C24 H32 N6 O4
SMILES:O=C3N(c4nc(c1ccc(OC)nc1)ccc4N=C3NCCN2CCOCC2)CCOCCC
InChi:InChI=1S/C24H32N6O4/c1-3-13-33-16-12-30-23-20(6-5-19(28-23)18-4-7-21(32-2)26-17-18)27-22(24(30)31)25-8-9-29-10-14-34-15-11-29/h4-7,17H,3,8-16H2,1-2H3,(H,25,27)
Definition date:2009-05-13
Last modified:2011-08-25
Identifier:6-(6-methoxypyridin-3-yl)-2-{[2-(morpholin-4-yl)ethyl]amino}-4-(2-propoxyethyl)pyrido[2,3-b]pyrazin-3(4H)-one

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