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1EZ
1EZ
Name:N-(4-sulfamoylphenyl)-2-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]acetamide
Formula:C18 H24 N2 O3 S
SMILES:O=S(=O)(N)c1ccc(cc1)NC(=O)CC24CC3CC(CC(C2)C3)C4
InChi:InChI=1S/C18H24N2O3S/c19-24(22,23)16-3-1-15(2-4-16)20-17(21)11-18-8-12-5-13(9-18)7-14(6-12)10-18/h1-4,12-14H,5-11H2,(H,20,21)(H2,19,22,23)/t12-,13+,14-,18-
Definition date:2013-01-09
Last modified:2013-02-08
Release date:2013-02-08
Identifier:N-(4-sulfamoylphenyl)-2-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]acetamide
1H2
1H2
Name:3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(R)-hydroxy(phenyl)methyl]phenol
Formula:C18 H17 N O3
SMILES:n3oc(c(c1cc(O)cc(c1)C(O)c2ccccc2)c3C)C
InChi:InChI=1S/C18H17NO3/c1-11-17(12(2)22-19-11)14-8-15(10-16(20)9-14)18(21)13-6-4-3-5-7-13/h3-10,18,20-21H,1-2H3/t18-/m1/s1
Definition date:2013-02-01
Last modified:2013-02-08
Release date:2013-02-08
Identifier:3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(R)-hydroxy(phenyl)methyl]phenol
1H3
1H3
Name:3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(S)-hydroxy(phenyl)methyl]phenol
Formula:C18 H17 N O3
SMILES:n3oc(c(c1cc(O)cc(c1)C(O)c2ccccc2)c3C)C
InChi:InChI=1S/C18H17NO3/c1-11-17(12(2)22-19-11)14-8-15(10-16(20)9-14)18(21)13-6-4-3-5-7-13/h3-10,18,20-21H,1-2H3/t18-/m0/s1
Definition date:2013-02-01
Last modified:2013-02-08
Release date:2013-02-08
Identifier:3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(S)-hydroxy(phenyl)methyl]phenol
SAP
SAP
Name:ADENOSINE-5'-DIPHOSPHATE MONOTHIOPHOSPHATE
Formula:C10 H16 N5 O12 P3 S
SMILES:O=P(O)(OP(=S)(O)O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChi:InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1
Definition date:1999-07-08
Last modified:2013-02-04
Identifier:5'-O-[(S)-hydroxy{[(R)-hydroxy(thiophosphonooxy)phosphoryl]oxy}phosphoryl]adenosine
ATG
ATG
Name:PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER
Formula:C10 H16 N5 O12 P3 S
SMILES:O=P(O)(S)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChi:InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1
Definition date:1999-07-08
Last modified:2013-02-04
Identifier:5'-O-[(S)-hydroxy{[(S)-hydroxy(thiophosphonooxy)phosphoryl]oxy}phosphoryl]adenosine
J94
J94
Name:(5S)-6,6-dimethyl-5-[(6R)-8-oxo-6,8-dihydrofuro[3,4-e][1,3]benzodioxol-6-yl]-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium
Formula:C21 H20 N O6
SMILES:O=C2OC(c3ccc1OCOc1c23)C5c4cc6OCOc6cc4CC[N+]5(C)C
InChi:InChI=1S/C21H20NO6/c1-22(2)6-5-11-7-15-16(26-9-25-15)8-13(11)18(22)19-12-3-4-14-20(27-10-24-14)17(12)21(23)28-19/h3-4,7-8,18-19H,5-6,9-10H2,1-2H3/q+1/t18-,19+/m0/s1
Definition date:2013-01-15
Last modified:2013-02-01
Release date:2013-02-01
Identifier:(5S)-6,6-dimethyl-5-[(6R)-8-oxo-6,8-dihydrofuro[3,4-e][1,3]benzodioxol-6-yl]-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium
VZV
VZV
Name:1-{[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-(propan-2-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]carbonyl}-N,N-dimethyl-L-prolinamide
Formula:C29 H32 Cl2 N4 O2 S
SMILES:O=C(N(C)C)C5N(C(=O)C=3SC4=NC(c1ccc(Cl)cc1)(C(c2ccc(Cl)cc2)N4C=3C(C)C)C)CCC5
InChi:InChI=1S/C29H32Cl2N4O2S/c1-17(2)23-24(27(37)34-16-6-7-22(34)26(36)33(4)5)38-28-32-29(3,19-10-14-21(31)15-11-19)25(35(23)28)18-8-12-20(30)13-9-18/h8-15,17,22,25H,6-7,16H2,1-5H3/t22-,25+,29-/m0/s1
Definition date:2012-10-22
Last modified:2013-02-01
Release date:2013-02-01
Identifier:1-{[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-(propan-2-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]carbonyl}-N,N-dimethyl-L-prolinamide
0O3
0O3
Name:3-(hydroxymethyl)but-3-en-1-yl trihydrogen diphosphate
Formula:C5 H12 O8 P2
SMILES:O=P(O)(O)OP(=O)(OCCC(=C)CO)O
InChi:InChI=1S/C5H12O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h6H,1-4H2,(H,10,11)(H2,7,8,9)
Definition date:2012-03-29
Last modified:2013-02-01
Release date:2013-02-01
Identifier:3-(hydroxymethyl)but-3-en-1-yl trihydrogen diphosphate
0RS
0RS
Name:{5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl}[2-(isoquinolin-4-yl)pyridin-4-yl]methanone
Formula:C28 H27 N7 O
SMILES:O=C(c3ccnc(c2c1ccccc1cnc2)c3)c5nc4nc(ccc4n5)N6CCC(N(C)C)CC6
InChi:InChI=1S/C28H27N7O/c1-34(2)20-10-13-35(14-11-20)25-8-7-23-27(32-25)33-28(31-23)26(36)18-9-12-30-24(15-18)22-17-29-16-19-5-3-4-6-21(19)22/h3-9,12,15-17,20H,10-11,13-14H2,1-2H3,(H,31,32,33)
Definition date:2012-05-07
Last modified:2013-02-01
Release date:2013-02-01
Identifier:{5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl}[2-(isoquinolin-4-yl)pyridin-4-yl]methanone
1RO
1RO
Name:(5E)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-ylmethyl)amino]-1,3-thiazol-4(5H)-one
Formula:C18 H13 N3 O S2
SMILES:O=C1N=C(S/C1=C/c3cc2cccnc2cc3)NCc4sccc4
InChi:InChI=1S/C18H13N3OS2/c22-17-16(24-18(21-17)20-11-14-4-2-8-23-14)10-12-5-6-15-13(9-12)3-1-7-19-15/h1-10H,11H2,(H,20,21,22)/b16-10+
Definition date:2012-05-04
Last modified:2013-02-01
Release date:2013-02-01
Identifier:(5E)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-ylmethyl)amino]-1,3-thiazol-4(5H)-one
N50
N50
Name:2-[(2,6-dimethoxy-5-methylpyrimidin-4-yl)methylidene]propane-1,3-diol
Formula:C11 H16 N2 O4
SMILES:O(c1nc(C=C(/CO)CO)c(c(OC)n1)C)C
InChi:InChI=1S/C11H16N2O4/c1-7-9(4-8(5-14)6-15)12-11(17-3)13-10(7)16-2/h4,14-15H,5-6H2,1-3H3
Definition date:2013-01-24
Last modified:2013-02-01
Release date:2013-02-01
Identifier:2-[(2,6-dimethoxy-5-methylpyrimidin-4-yl)methylidene]propane-1,3-diol
0YL
0YL
Name:(2S)-3-[(S)-(4-bromophenyl)(hydroxy)phosphoryl]-2-{[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}propanoic acid
Formula:C25 H20 Br Cl N O5 P
SMILES:Brc1ccc(cc1)P(=O)(O)CC(C(=O)O)Cc4onc(c3ccc(c2cccc(Cl)c2)cc3)c4
InChi:InChI=1S/C25H20BrClNO5P/c26-20-8-10-23(11-9-20)34(31,32)15-19(25(29)30)13-22-14-24(28-33-22)17-6-4-16(5-7-17)18-2-1-3-21(27)12-18/h1-12,14,19H,13,15H2,(H,29,30)(H,31,32)/t19-/m1/s1
Definition date:2012-09-14
Last modified:2013-02-01
Release date:2013-02-01
Identifier:(2S)-3-[(S)-(4-bromophenyl)(hydroxy)phosphoryl]-2-{[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}propanoic acid
14E
14E
Name:(2S)-3-[(S)-(4-bromophenyl)(hydroxy)phosphoryl]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanoic acid
Formula:C19 H17 Br N O5 P
SMILES:Brc1ccc(cc1)P(=O)(O)CC(C(=O)O)Cc3onc(c2ccccc2)c3
InChi:InChI=1S/C19H17BrNO5P/c20-15-6-8-17(9-7-15)27(24,25)12-14(19(22)23)10-16-11-18(21-26-16)13-4-2-1-3-5-13/h1-9,11,14H,10,12H2,(H,22,23)(H,24,25)/t14-/m1/s1
Definition date:2012-10-04
Last modified:2013-02-01
Release date:2013-02-01
Identifier:(2S)-3-[(S)-(4-bromophenyl)(hydroxy)phosphoryl]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanoic acid
14N
14N
Name:4-(4-methylpiperazin-1-yl)benzoic acid
Formula:C12 H16 N2 O2
SMILES:O=C(O)c1ccc(cc1)N2CCN(C)CC2
InChi:InChI=1S/C12H16N2O2/c1-13-6-8-14(9-7-13)11-4-2-10(3-5-11)12(15)16/h2-5H,6-9H2,1H3,(H,15,16)
Definition date:2013-01-15
Last modified:2013-02-01
Release date:2013-02-01
Identifier:4-(4-methylpiperazin-1-yl)benzoic acid
17J
17J
Name:4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-(pyridin-3-yl)piperazine-1-carboxamide
Formula:C18 H18 N6 O S
SMILES:O=C(Nc1cccnc1)N4CCN(c2nc(ns2)c3ccccc3)CC4
InChi:InChI=1S/C18H18N6OS/c25-17(20-15-7-4-8-19-13-15)23-9-11-24(12-10-23)18-21-16(22-26-18)14-5-2-1-3-6-14/h1-8,13H,9-12H2,(H,20,25)
Definition date:2012-10-25
Last modified:2013-02-01
Release date:2013-02-01
Identifier:4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-(pyridin-3-yl)piperazine-1-carboxamide
EMJ
EMJ
Name:2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione
Formula:C17 H26 O4
SMILES:O=C1C=C(O)C(=O)C(=C1O)CCCCCCCCCCC
InChi:InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,21H,2-11H2,1H3
Definition date:2012-09-28
Last modified:2013-02-01
Release date:2013-02-01
Identifier:2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione
FOB
FOB
Name:[(1R)-3-[acetyl(hydroxy)amino]-1-(pyridin-4-yl)propyl]phosphonic acid
Formula:C10 H15 N2 O5 P
SMILES:O=C(N(O)CCC(c1ccncc1)P(=O)(O)O)C
InChi:InChI=1S/C10H15N2O5P/c1-8(13)12(14)7-4-10(18(15,16)17)9-2-5-11-6-3-9/h2-3,5-6,10,14H,4,7H2,1H3,(H2,15,16,17)/t10-/m1/s1
Definition date:2012-07-26
Last modified:2013-02-01
Release date:2013-02-01
Identifier:[(1R)-3-[acetyl(hydroxy)amino]-1-(pyridin-4-yl)propyl]phosphonic acid
FOQ
FOQ
Name:[(1S)-3-[acetyl(hydroxy)amino]-1-(pyridin-4-yl)propyl]phosphonic acid
Formula:C10 H15 N2 O5 P
SMILES:O=C(N(O)CCC(c1ccncc1)P(=O)(O)O)C
InChi:InChI=1S/C10H15N2O5P/c1-8(13)12(14)7-4-10(18(15,16)17)9-2-5-11-6-3-9/h2-3,5-6,10,14H,4,7H2,1H3,(H2,15,16,17)/t10-/m0/s1
Definition date:2012-07-26
Last modified:2013-02-01
Release date:2013-02-01
Identifier:[(1S)-3-[acetyl(hydroxy)amino]-1-(pyridin-4-yl)propyl]phosphonic acid
1BR
1BR
Name:N-(4-tert-butylbenzyl)-1,5-dimethyl-1,5-dihydropyrazolo[4,3-c][2,1]benzothiazin-8-amine 4,4-dioxide
Formula:C22 H26 N4 O2 S
SMILES:O=S2(=O)c1cnn(c1c4c(N2C)ccc(NCc3ccc(cc3)C(C)(C)C)c4)C
InChi:InChI=1S/C22H26N4O2S/c1-22(2,3)16-8-6-15(7-9-16)13-23-17-10-11-19-18(12-17)21-20(14-24-25(21)4)29(27,28)26(19)5/h6-12,14,23H,13H2,1-5H3
Definition date:2012-11-28
Last modified:2013-02-01
Release date:2013-02-01
Identifier:N-(4-tert-butylbenzyl)-1,5-dimethyl-1,5-dihydropyrazolo[4,3-c][2,1]benzothiazin-8-amine 4,4-dioxide
1CJ
1CJ
Name:(R)-ethoxy(pyrazolo[1,5-a]pyridin-3-yl)methanol
Formula:C10 H12 N2 O2
SMILES:n1cc(c2ccccn12)C(O)OCC
InChi:InChI=1S/C10H12N2O2/c1-2-14-10(13)8-7-11-12-6-4-3-5-9(8)12/h3-7,10,13H,2H2,1H3/t10-/m1/s1
Definition date:2012-12-06
Last modified:2013-02-01
Release date:2013-02-01
Identifier:(R)-ethoxy(pyrazolo[1,5-a]pyridin-3-yl)methanol
1DY
1DY
Name:N-(2-methoxyphenyl)-4-{[3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanoyl]amino}benzamide
Formula:C25 H22 N4 O4
SMILES:O=C(Nc1ccccc1OC)c2ccc(cc2)NC(=O)CCC4=Nc3c(cccc3)C(=O)N4
InChi:InChI=1S/C25H22N4O4/c1-33-21-9-5-4-8-20(21)28-24(31)16-10-12-17(13-11-16)26-23(30)15-14-22-27-19-7-3-2-6-18(19)25(32)29-22/h2-13H,14-15H2,1H3,(H,26,30)(H,28,31)(H,27,29,32)
Definition date:2012-12-14
Last modified:2013-02-01
Release date:2013-02-01
Identifier:N-(2-methoxyphenyl)-4-{[3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanoyl]amino}benzamide
1FD
1FD
Name:1-[4-(trifluoromethoxy)phenyl]methanamine
Formula:C8 H8 F3 N O
SMILES:FC(F)(F)Oc1ccc(cc1)CN
InChi:InChI=1S/C8H8F3NO/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-4H,5,12H2
Definition date:2013-01-15
Last modified:2013-02-01
Release date:2013-02-01
Identifier:1-[4-(trifluoromethoxy)phenyl]methanamine
1FE
1FE
Name:N-(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)glycinamide
Formula:C9 H10 N4 O2
SMILES:O=C(Nc1ccc2c(c1)NC(=O)N2)CN
InChi:InChI=1S/C9H10N4O2/c10-4-8(14)11-5-1-2-6-7(3-5)13-9(15)12-6/h1-3H,4,10H2,(H,11,14)(H2,12,13,15)
Definition date:2013-01-15
Last modified:2013-02-01
Release date:2013-02-01
Identifier:N-(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)glycinamide
1FF
1FF
Name:1-methyl-5-phenyl-1H-pyrazole-4-carboxylic acid
Formula:C11 H10 N2 O2
SMILES:O=C(O)c2c(c1ccccc1)n(nc2)C
InChi:InChI=1S/C11H10N2O2/c1-13-10(8-5-3-2-4-6-8)9(7-12-13)11(14)15/h2-7H,1H3,(H,14,15)
Definition date:2013-01-15
Last modified:2013-02-01
Release date:2013-02-01
Identifier:1-methyl-5-phenyl-1H-pyrazole-4-carboxylic acid
1FG
1FG
Name:2-({[2-(3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl](methyl)amino}methyl)quinazolin-4(1H)-one
Formula:C21 H22 N4 O2
SMILES:O=C1N=C(Nc2ccccc12)CN(C)CC(=O)N4c3ccccc3CCC4
InChi:InChI=1S/C21H22N4O2/c1-24(13-19-22-17-10-4-3-9-16(17)21(27)23-19)14-20(26)25-12-6-8-15-7-2-5-11-18(15)25/h2-5,7,9-11H,6,8,12-14H2,1H3,(H,22,23,27)
Definition date:2013-01-15
Last modified:2013-02-01
Release date:2013-02-01
Identifier:2-({[2-(3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl](methyl)amino}methyl)quinazolin-4(1H)-one

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