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0OL
0OL
Name:phenyl(piperidin-1-yl)methanone
Formula:C12 H15 N O
SMILES:O=C(c1ccccc1)N2CCCCC2
InChi:InChI=1S/C12H15NO/c14-12(11-7-3-1-4-8-11)13-9-5-2-6-10-13/h1,3-4,7-8H,2,5-6,9-10H2
Definition date:2012-04-03
Last modified:2012-11-30
Release date:2012-11-30
Identifier:phenyl(piperidin-1-yl)methanone
0OO
0OO
Name:(3-phenoxyphenyl)methanol
Formula:C13 H12 O2
SMILES:O(c1ccccc1)c2cc(ccc2)CO
InChi:InChI=1S/C13H12O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9,14H,10H2
Definition date:2012-04-03
Last modified:2012-11-30
Release date:2012-11-30
Identifier:(3-phenoxyphenyl)methanol
0OP
0OP
Name:[3-(benzyloxy)phenyl]methanol
Formula:C14 H14 O2
SMILES:O(c1cc(ccc1)CO)Cc2ccccc2
InChi:InChI=1S/C14H14O2/c15-10-13-7-4-8-14(9-13)16-11-12-5-2-1-3-6-12/h1-9,15H,10-11H2
Definition date:2012-04-03
Last modified:2012-11-30
Release date:2012-11-30
Identifier:[3-(benzyloxy)phenyl]methanol
0OQ
0OQ
Name:(1R,5S)-3-[4-(trifluoromethyl)benzoyl]-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one
Formula:C19 H17 F3 N2 O2
SMILES:FC(F)(F)c1ccc(cc1)C(=O)N4CC3CN2C(=O)C=CC=C2C(C3)C4
InChi:InChI=1S/C19H17F3N2O2/c20-19(21,22)15-6-4-13(5-7-15)18(26)23-9-12-8-14(11-23)16-2-1-3-17(25)24(16)10-12/h1-7,12,14H,8-11H2/t12-,14+/m0/s1
Definition date:2012-04-03
Last modified:2012-11-30
Release date:2012-11-30
Identifier:(1R,5S)-3-[4-(trifluoromethyl)benzoyl]-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one
0SJ
0SJ
Name:(1R,5S)-3-(4-chlorobenzoyl)-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one
Formula:C18 H17 Cl N2 O2
SMILES:Clc1ccc(cc1)C(=O)N4CC3CN2C(=O)C=CC=C2C(C3)C4
InChi:InChI=1S/C18H17ClN2O2/c19-15-6-4-13(5-7-15)18(23)20-9-12-8-14(11-20)16-2-1-3-17(22)21(16)10-12/h1-7,12,14H,8-11H2/t12-,14+/m0/s1
Definition date:2012-05-23
Last modified:2012-11-30
Release date:2012-11-30
Identifier:(1R,5S)-3-(4-chlorobenzoyl)-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one
KTD
KTD
Name:1-(1,2,3-benzothiadiazol-6-yl)-3-(2-oxo-2-phenylethyl)urea
Formula:C15 H12 N4 O2 S
SMILES:O=C(c1ccccc1)CNC(=O)Nc2ccc3nnsc3c2
InChi:InChI=1S/C15H12N4O2S/c20-13(10-4-2-1-3-5-10)9-16-15(21)17-11-6-7-12-14(8-11)22-19-18-12/h1-8H,9H2,(H2,16,17,21)
Definition date:2012-11-04
Last modified:2012-11-30
Release date:2012-11-30
Identifier:1-(1,2,3-benzothiadiazol-6-yl)-3-(2-oxo-2-phenylethyl)urea
494
494
Name:(2E)-3-(3-chloro-5-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile
Formula:C21 H15 Cl2 N3 O4
SMILES:N#CC=Cc3cc(Oc2ccc(Cl)cc2OCCN1C=CC(=O)NC1=O)cc(Cl)c3
InChi:InChI=1S/C21H15Cl2N3O4/c22-15-3-4-18(30-17-11-14(2-1-6-24)10-16(23)12-17)19(13-15)29-9-8-26-7-5-20(27)25-21(26)28/h1-5,7,10-13H,8-9H2,(H,25,27,28)/b2-1+
Definition date:2012-09-19
Last modified:2012-11-30
Release date:2012-11-30
Identifier:(2E)-3-(3-chloro-5-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile
506
506
Name:(2E)-3-(3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-5-fluorophenyl)prop-2-enenitrile
Formula:C21 H15 F2 N3 O4
SMILES:N#CC=Cc3cc(Oc2ccc(F)cc2OCCN1C=CC(=O)NC1=O)cc(F)c3
InChi:InChI=1S/C21H15F2N3O4/c22-15-3-4-18(30-17-11-14(2-1-6-24)10-16(23)12-17)19(13-15)29-9-8-26-7-5-20(27)25-21(26)28/h1-5,7,10-13H,8-9H2,(H,25,27,28)/b2-1+
Definition date:2012-09-19
Last modified:2012-11-30
Release date:2012-11-30
Identifier:(2E)-3-(3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-5-fluorophenyl)prop-2-enenitrile
0CB
0CB
Name:{[(7-carbamimidoylnaphthalen-2-yl)methyl][4-({1-[(1E)-ethanimidoyl]piperidin-4-yl}oxy)phenyl]sulfamoyl}acetic acid
Formula:C27 H31 N5 O5 S
SMILES:O=C(O)CS(=O)(=O)N(c2ccc(OC1CCN(C(=[N@H])C)CC1)cc2)Cc4cc3cc(C(=[N@H])N)ccc3cc4
InChi:InChI=1S/C27H31N5O5S/c1-18(28)31-12-10-25(11-13-31)37-24-8-6-23(7-9-24)32(38(35,36)17-26(33)34)16-19-2-3-20-4-5-21(27(29)30)15-22(20)14-19/h2-9,14-15,25,28H,10-13,16-17H2,1H3,(H3,29,30)(H,33,34)/b28-18+
Definition date:2011-12-04
Last modified:2012-11-30
Release date:2012-11-30
Identifier:{[(7-carbamimidoylnaphthalen-2-yl)methyl][4-({1-[(1E)-ethanimidoyl]piperidin-4-yl}oxy)phenyl]sulfamoyl}acetic acid
FDL
FDL
Name:N~6~-acetyl-N-(4-methyl-2-oxo-2H-chromen-7-yl)-L-lysinamide
Formula:C18 H23 N3 O4
SMILES:O=C(NCCCCC(N)C(=O)Nc2ccc1c(OC(=O)C=C1C)c2)C
InChi:InChI=1S/C18H23N3O4/c1-11-9-17(23)25-16-10-13(6-7-14(11)16)21-18(24)15(19)5-3-4-8-20-12(2)22/h6-7,9-10,15H,3-5,8,19H2,1-2H3,(H,20,22)(H,21,24)/t15-/m0/s1
Definition date:2012-10-11
Last modified:2012-11-30
Release date:2012-11-30
Identifier:N~6~-acetyl-N-(4-methyl-2-oxo-2H-chromen-7-yl)-L-lysinamide
FS8
FS8
Name:N-{5-[(7-{[(2R)-2,3-dihydroxypropyl]oxy}-5-oxo-10,11-dihydro-5H-dibenzo[a,d][7]annulen-2-yl)amino]-2-fluorophenyl}benzamide
Formula:C31 H27 F N2 O5
SMILES:Fc2ccc(cc2NC(=O)c1ccccc1)Nc5cc4c(C(=O)c3c(ccc(OCC(O)CO)c3)CC4)cc5
InChi:InChI=1S/C31H27FN2O5/c32-28-13-10-23(15-29(28)34-31(38)20-4-2-1-3-5-20)33-22-9-12-26-21(14-22)7-6-19-8-11-25(16-27(19)30(26)37)39-18-24(36)17-35/h1-5,8-16,24,33,35-36H,6-7,17-18H2,(H,34,38)/t24-/m1/s1
Definition date:2011-12-14
Last modified:2012-11-30
Release date:2012-11-30
Identifier:N-{5-[(7-{[(2R)-2,3-dihydroxypropyl]oxy}-5-oxo-10,11-dihydro-5H-dibenzo[a,d][7]annulen-2-yl)amino]-2-fluorophenyl}benzamide
4BP
4BP
Name:4,4'-bis(bromomethyl)biphenyl
Formula:C14 H12 Br2
SMILES:BrCc2ccc(c1ccc(cc1)CBr)cc2
InChi:InChI=1S/C14H12Br2/c15-9-11-1-5-13(6-2-11)14-7-3-12(10-16)4-8-14/h1-8H,9-10H2
Definition date:2012-09-28
Last modified:2012-11-30
Release date:2012-11-30
Identifier:4,4'-bis(bromomethyl)biphenyl
1AX
1AX
Name:(2R,2'R)-3,3'-oxydipropane-1,2-diol
Formula:C6 H14 O5
SMILES:OCC(O)COCC(O)CO
InChi:InChI=1S/C6H14O5/c7-1-5(9)3-11-4-6(10)2-8/h5-10H,1-4H2/t5-,6-/m1/s1
Definition date:2012-11-16
Last modified:2012-11-30
Release date:2012-11-30
Identifier:(2R,2'R)-3,3'-oxydipropane-1,2-diol
IRG
IRG
Name:N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine
Formula:C17 H16 N4
SMILES:n2c1c(ccc(c1)N)c(nc2c3ccccc3)NC4CC4
InChi:InChI=1S/C17H16N4/c18-12-6-9-14-15(10-12)20-16(11-4-2-1-3-5-11)21-17(14)19-13-7-8-13/h1-6,9-10,13H,7-8,18H2,(H,19,20,21)
Definition date:2012-02-08
Last modified:2012-11-30
Release date:2012-11-30
Identifier:N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine
3OQ
3OQ
Name:3-(2-fluoroethyl)-4-({4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl}sulfonyl)benzonitrile
Formula:C18 H15 F4 N O3 S
SMILES:O=S(=O)(c1ccc(cc1)C(O)(C)C(F)(F)F)c2ccc(C#N)cc2CCF
InChi:InChI=1S/C18H15F4NO3S/c1-17(24,18(20,21)22)14-3-5-15(6-4-14)27(25,26)16-7-2-12(11-23)10-13(16)8-9-19/h2-7,10,24H,8-9H2,1H3/t17-/m0/s1
Definition date:2010-10-27
Last modified:2012-11-29
Identifier:3-(2-fluoroethyl)-4-({4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl}sulfonyl)benzonitrile
3RC
3RC
Name:3-(1-benzyl-1H-1,2,3-triazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
Formula:C16 H13 N5
SMILES:n1nn(cc1c3c2cccnc2nc3)Cc4ccccc4
InChi:InChI=1S/C16H13N5/c1-2-5-12(6-3-1)10-21-11-15(19-20-21)14-9-18-16-13(14)7-4-8-17-16/h1-9,11H,10H2,(H,17,18)
Definition date:2011-04-11
Last modified:2012-11-29
Identifier:3-(1-benzyl-1H-1,2,3-triazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
1PP
1PP
Name:1-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-3-(2,3-dichlorophenyl)urea
Formula:C20 H20 Cl2 N4 O
SMILES:Clc1cccc(c1Cl)NC(=O)Nc3cc(nn3c2ccccc2)C(C)(C)C
InChi:InChI=1S/C20H20Cl2N4O/c1-20(2,3)16-12-17(26(25-16)13-8-5-4-6-9-13)24-19(27)23-15-11-7-10-14(21)18(15)22/h4-12H,1-3H3,(H2,23,24,27)
Definition date:2005-10-19
Last modified:2012-11-27
Identifier:1-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-3-(2,3-dichlorophenyl)urea
437
437
Name:1-{3-tert-butyl-1-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl}-3-naphthalen-1-ylurea
Formula:C25 H26 N4 O2
SMILES:O=C(Nc2c1ccccc1ccc2)Nc4cc(nn4c3ccc(cc3)CO)C(C)(C)C
InChi:InChI=1S/C25H26N4O2/c1-25(2,3)22-15-23(29(28-22)19-13-11-17(16-30)12-14-19)27-24(31)26-21-10-6-8-18-7-4-5-9-20(18)21/h4-15,30H,16H2,1-3H3,(H2,26,27,31)
Definition date:2010-06-29
Last modified:2012-11-27
Identifier:1-{3-tert-butyl-1-[4-(hydroxymethyl)phenyl]-1H-pyrazol-5-yl}-3-naphthalen-1-ylurea
0YH
0YH
Name:1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[3-(4-methoxy-2-methylphenyl)-1H-pyrazol-5-yl]urea
Formula:C26 H30 N6 O2
SMILES:O=C(Nc2cc(nn2c1ccc(cc1)C)C(C)(C)C)Nc3cc(nn3)c4c(cc(OC)cc4)C
InChi:InChI=1S/C26H30N6O2/c1-16-7-9-18(10-8-16)32-24(15-22(31-32)26(3,4)5)28-25(33)27-23-14-21(29-30-23)20-12-11-19(34-6)13-17(20)2/h7-15H,1-6H3,(H3,27,28,29,30,33)
Definition date:2012-09-13
Last modified:2012-11-23
Release date:2012-11-23
Identifier:1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[3-(4-methoxy-2-methylphenyl)-1H-pyrazol-5-yl]urea
0YJ
0YJ
Name:7-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]carbamoyl}amino)-N-(propan-2-yl)-1H-indole-2-carboxamide
Formula:C27 H32 N6 O2
SMILES:O=C(NC(C)C)c2cc1cccc(c1n2)NC(=O)Nc4cc(nn4c3ccc(cc3)C)C(C)(C)C
InChi:InChI=1S/C27H32N6O2/c1-16(2)28-25(34)21-14-18-8-7-9-20(24(18)29-21)30-26(35)31-23-15-22(27(4,5)6)32-33(23)19-12-10-17(3)11-13-19/h7-16,29H,1-6H3,(H,28,34)(H2,30,31,35)
Definition date:2012-09-13
Last modified:2012-11-23
Release date:2012-11-23
Identifier:7-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]carbamoyl}amino)-N-(propan-2-yl)-1H-indole-2-carboxamide
0YQ
0YQ
Name:2,2'-[(2-{[2-({[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]carbonyl}amino)ethyl]amino}-2-oxoethyl)imino]diacetic acid (non-preferred name)
Formula:C17 H23 N5 O11
SMILES:O=C(O)CN(CC(=O)O)CC(=O)NCCNC(=O)C2OC(N1C(=O)NC(=O)C=C1)C(O)C2O
InChi:InChI=1S/C17H23N5O11/c23-8-1-4-22(17(32)20-8)16-13(30)12(29)14(33-16)15(31)19-3-2-18-9(24)5-21(6-10(25)26)7-11(27)28/h1,4,12-14,16,29-30H,2-3,5-7H2,(H,18,24)(H,19,31)(H,25,26)(H,27,28)(H,20,23,32)/t12-,13+,14-,16+/m0/s1
Definition date:2012-09-14
Last modified:2012-11-23
Release date:2012-11-23
Identifier:2,2'-[(2-{[2-({[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]carbonyl}amino)ethyl]amino}-2-oxoethyl)imino]diacetic acid (non-preferred name)
54F
54F
Name:3-(pyridin-2-yloxy)aniline
Formula:C11 H10 N2 O
SMILES:O(c1cc(N)ccc1)c2ncccc2
InChi:InChI=1S/C11H10N2O/c12-9-4-3-5-10(8-9)14-11-6-1-2-7-13-11/h1-8H,12H2
Definition date:2012-07-02
Last modified:2012-11-23
Release date:2012-11-23
Identifier:3-(pyridin-2-yloxy)aniline
0FT
0FT
Name:1-{[1-(alpha-L-arabinofuranosyl)-1H-1,2,3-triazol-4-yl]methyl}-5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine
Formula:C13 H17 N5 O6
SMILES:O=C1C(=CN(C(=O)N1)Cc2nnn(c2)C3OC(C(O)C3O)CO)C
InChi:InChI=1S/C13H17N5O6/c1-6-2-17(13(23)14-11(6)22)3-7-4-18(16-15-7)12-10(21)9(20)8(5-19)24-12/h2,4,8-10,12,19-21H,3,5H2,1H3,(H,14,22,23)/t8-,9-,10+,12+/m0/s1
Definition date:2012-08-10
Last modified:2012-11-16
Release date:2012-11-16
Identifier:1-{[1-(alpha-L-arabinofuranosyl)-1H-1,2,3-triazol-4-yl]methyl}-5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine
0G0
0G0
Name:1-{[1-(alpha-L-arabinofuranosyl)-1H-1,2,3-triazol-4-yl]methyl}-5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidine
Formula:C12 H14 F N5 O6
SMILES:FC1=CN(C(=O)NC1=O)Cc2nnn(c2)C3OC(C(O)C3O)CO
InChi:InChI=1S/C12H14FN5O6/c13-6-3-17(12(23)14-10(6)22)1-5-2-18(16-15-5)11-9(21)8(20)7(4-19)24-11/h2-3,7-9,11,19-21H,1,4H2,(H,14,22,23)/t7-,8-,9+,11+/m0/s1
Definition date:2012-08-10
Last modified:2012-11-16
Release date:2012-11-16
Identifier:1-{[1-(alpha-L-arabinofuranosyl)-1H-1,2,3-triazol-4-yl]methyl}-5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidine
0GS
0GS
Name:(3S,4S,5R)-3-(4-amino-3-bromo-5-fluorobenzyl)-5-{[3-(1,1-difluoroethyl)benzyl]amino}tetrahydro-2H-thiopyran-4-ol 1,1-dioxide
Formula:C21 H24 Br F3 N2 O3 S
SMILES:O=S2(=O)CC(C(O)C(NCc1cccc(c1)C(F)(F)C)C2)Cc3cc(F)c(N)c(Br)c3
InChi:InChI=1S/C21H24BrF3N2O3S/c1-21(24,25)15-4-2-3-12(6-15)9-27-18-11-31(29,30)10-14(20(18)28)5-13-7-16(22)19(26)17(23)8-13/h2-4,6-8,14,18,20,27-28H,5,9-11,26H2,1H3/t14-,18+,20+/m1/s1
Definition date:2012-01-11
Last modified:2012-11-16
Release date:2012-11-16
Identifier:(3S,4S,5R)-3-(4-amino-3-bromo-5-fluorobenzyl)-5-{[3-(1,1-difluoroethyl)benzyl]amino}tetrahydro-2H-thiopyran-4-ol 1,1-dioxide

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