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0OE
0OE
Name:4-{2-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1-[3-(1H-imidazol-1-yl)propyl]-1H-benzimidazol-5-yl}benzoic acid
Formula:C29 H23 Cl N6 O2
SMILES:O=C(O)c1ccc(cc1)c3cc2nc(n(c2cc3)CCCn4ccnc4)c6c(c5cccc(Cl)c5)nnc6
InChi:InChI=1S/C29H23ClN6O2/c30-23-4-1-3-22(15-23)27-24(17-32-34-27)28-33-25-16-21(19-5-7-20(8-6-19)29(37)38)9-10-26(25)36(28)13-2-12-35-14-11-31-18-35/h1,3-11,14-18H,2,12-13H2,(H,32,34)(H,37,38)
Definition date:2012-04-03
Last modified:2012-04-20
Identifier:4-{2-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1-[3-(1H-imidazol-1-yl)propyl]-1H-benzimidazol-5-yl}benzoic acid
0OF
0OF
Name:(3S)-1-ethyl-3-[3-hydroxy-5-(pyridin-3-yl)phenyl]-5-phenyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4(3H,5H)-dione
Formula:C29 H22 F3 N3 O3
SMILES:FC(F)(F)c5ccc1c(N(C(=O)C(C(=O)N1CC)c3cc(c2cccnc2)cc(O)c3)c4ccccc4)c5
InChi:InChI=1S/C29H22F3N3O3/c1-2-34-24-11-10-21(29(30,31)32)16-25(24)35(22-8-4-3-5-9-22)28(38)26(27(34)37)20-13-19(14-23(36)15-20)18-7-6-12-33-17-18/h3-17,26,36H,2H2,1H3/t26-/m0/s1
Definition date:2012-04-03
Last modified:2012-04-20
Identifier:(3S)-1-ethyl-3-[3-hydroxy-5-(pyridin-3-yl)phenyl]-5-phenyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4(3H,5H)-dione
0OG
0OG
Name:3-{5-[3-ethyl-5-(5-methylfuran-2-yl)-1H-pyrazol-1-yl]-1-[(6-oxo-1,6-dihydropyridin-3-yl)methyl]-1H-benzimidazol-2-yl}-4-hydroxybenzoic acid
Formula:C30 H25 N5 O5
SMILES:O=C(O)c1cc(c(O)cc1)c5nc4c(ccc(n2nc(cc2c3oc(cc3)C)CC)c4)n5CC=6C=CC(=O)NC=6
InChi:InChI=1S/C30H25N5O5/c1-3-20-13-25(27-10-4-17(2)40-27)35(33-20)21-7-8-24-23(14-21)32-29(22-12-19(30(38)39)6-9-26(22)36)34(24)16-18-5-11-28(37)31-15-18/h4-15,36H,3,16H2,1-2H3,(H,31,37)(H,38,39)
Definition date:2012-04-03
Last modified:2012-04-20
Identifier:3-{5-[3-ethyl-5-(5-methylfuran-2-yl)-1H-pyrazol-1-yl]-1-[(6-oxo-1,6-dihydropyridin-3-yl)methyl]-1H-benzimidazol-2-yl}-4-hydroxybenzoic acid
3KP
3KP
Name:1,2,3-trichloropropane
Formula:C3 H5 Cl3
SMILES:ClCC(Cl)CCl
InChi:InChI=1S/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2
Definition date:2011-04-25
Last modified:2012-04-20
Identifier:1,2,3-trichloropropane
OYP
OYP
Name:3-{4-[(tridec-2-yn-1-yloxy)methyl]phenyl}propanoic acid
Formula:C23 H34 O3
SMILES:O=C(O)CCc1ccc(cc1)COCC#CCCCCCCCCCC
InChi:InChI=1S/C23H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-19-26-20-22-15-13-21(14-16-22)17-18-23(24)25/h13-16H,2-10,17-20H2,1H3,(H,24,25)
Definition date:2011-04-08
Last modified:2012-04-13
Identifier:3-{4-[(tridec-2-yn-1-yloxy)methyl]phenyl}propanoic acid
0LN
0LN
Name:13-cyclohexyl-3-methoxy-17,22-dimethyl-7H-10,6-(methanoiminothioiminobutanoiminomethano)indolo[2,1-a][2]benzazepine-14,23-dione 16,16-dioxide
Formula:C32 H38 N4 O5 S
SMILES:O=C2C6=Cc1cc(OC)ccc1c4n(c3cc(C(=O)NS(=O)(=O)N(C)CCCCN2C)ccc3c4C5CCCCC5)C6
InChi:InChI=1S/C32H38N4O5S/c1-34-15-7-8-16-35(2)42(39,40)33-31(37)22-11-13-27-28(19-22)36-20-24(32(34)38)17-23-18-25(41-3)12-14-26(23)30(36)29(27)21-9-5-4-6-10-21/h11-14,17-19,21H,4-10,15-16,20H2,1-3H3,(H,33,37)
Definition date:2012-02-20
Last modified:2012-04-13
Identifier:13-cyclohexyl-3-methoxy-17,22-dimethyl-7H-10,6-(methanoiminothioiminobutanoiminomethano)indolo[2,1-a][2]benzazepine-14,23-dione 16,16-dioxide
0NS
0NS
Name:2-methoxy-N-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-6-yl)benzenesulfonamide
Formula:C16 H17 N3 O4 S
SMILES:O=S(=O)(c1ccccc1OC)Nc2ccc3NC(=O)N(Cc3c2)C
InChi:InChI=1S/C16H17N3O4S/c1-19-10-11-9-12(7-8-13(11)17-16(19)20)18-24(21,22)15-6-4-3-5-14(15)23-2/h3-9,18H,10H2,1-2H3,(H,17,20)
Definition date:2012-03-26
Last modified:2012-04-13
Identifier:2-methoxy-N-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-6-yl)benzenesulfonamide
0OS
0OS
Name:{3-[(1S)-1-[({(2S)-1-[(3,5-dichlorophenyl)sulfonyl]piperidin-2-yl}carbonyl)oxy]-3-(3,4-dimethoxyphenyl)propyl]phenoxy}acetic acid
Formula:C31 H33 Cl2 N O9 S
SMILES:O=S(=O)(c1cc(Cl)cc(Cl)c1)N4C(C(=O)OC(c2cccc(OCC(=O)O)c2)CCc3ccc(OC)c(OC)c3)CCCC4
InChi:InChI=1S/C31H33Cl2NO9S/c1-40-28-12-10-20(14-29(28)41-2)9-11-27(21-6-5-7-24(15-21)42-19-30(35)36)43-31(37)26-8-3-4-13-34(26)44(38,39)25-17-22(32)16-23(33)18-25/h5-7,10,12,14-18,26-27H,3-4,8-9,11,13,19H2,1-2H3,(H,35,36)/t26-,27-/m0/s1
Definition date:2012-04-04
Last modified:2012-04-13
Identifier:{3-[(1S)-1-[({(2S)-1-[(3,5-dichlorophenyl)sulfonyl]piperidin-2-yl}carbonyl)oxy]-3-(3,4-dimethoxyphenyl)propyl]phenoxy}acetic acid
GDO
GDO
Name:3'-deoxy-guanosine 5'-monophosphate
Formula:C10 H14 N5 O7 P
SMILES:O=P(O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3
InChi:InChI=1S/C10H14N5O7P/c11-10-13-7-6(8(17)14-10)12-3-15(7)9-5(16)1-4(22-9)2-21-23(18,19)20/h3-5,9,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,9+/m0/s1
Definition date:2012-04-11
Last modified:2012-04-13
Identifier:3'-deoxy-5'-guanylic acid
33B
33B
Name:3,3'-(E)-diazene-1,2-diylbis{6-[(chloroacetyl)amino]benzenesulfonic acid}
Formula:C16 H14 Cl2 N4 O8 S2
SMILES:ClCC(=O)Nc2ccc(/N=N/c1cc(c(NC(=O)CCl)cc1)S(=O)(=O)O)cc2S(=O)(=O)O
InChi:InChI=1S/C16H14Cl2N4O8S2/c17-7-15(23)19-11-3-1-9(5-13(11)31(25,26)27)21-22-10-2-4-12(20-16(24)8-18)14(6-10)32(28,29)30/h1-6H,7-8H2,(H,19,23)(H,20,24)(H,25,26,27)(H,28,29,30)/b22-21+
Definition date:2012-02-27
Last modified:2012-04-13
Identifier:3,3'-(E)-diazene-1,2-diylbis{6-[(chloroacetyl)amino]benzenesulfonic acid}
091
091
Name:(3S)-spiro[indole-3,3'-pyrrolidin]-2(1H)-one
Formula:C11 H12 N2 O
SMILES:O=C2Nc1c(cccc1)C23CCNC3
InChi:InChI=1S/C11H12N2O/c14-10-11(5-6-12-7-11)8-3-1-2-4-9(8)13-10/h1-4,12H,5-7H2,(H,13,14)/t11-/m1/s1
Definition date:2011-11-01
Last modified:2012-04-13
Identifier:(3S)-spiro[indole-3,3'-pyrrolidin]-2(1H)-one
092
092
Name:methyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
Formula:C13 H14 N2 O3
SMILES:O=C(OC)C3NCC1(c2c(NC1=O)cccc2)C3
InChi:InChI=1S/C13H14N2O3/c1-18-11(16)10-6-13(7-14-10)8-4-2-3-5-9(8)15-12(13)17/h2-5,10,14H,6-7H2,1H3,(H,15,17)/t10-,13-/m1/s1
Definition date:2011-11-01
Last modified:2012-04-13
Identifier:methyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
095
095
Name:tetrahydro-2H-pyran-4-yl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
Formula:C17 H20 N2 O4
SMILES:O=C(OC1CCOCC1)C4NCC3(c2ccccc2NC3=O)C4
InChi:InChI=1S/C17H20N2O4/c20-15(23-11-5-7-22-8-6-11)14-9-17(10-18-14)12-3-1-2-4-13(12)19-16(17)21/h1-4,11,14,18H,5-10H2,(H,19,21)/t14-,17-/m1/s1
Definition date:2011-11-01
Last modified:2012-04-13
Identifier:tetrahydro-2H-pyran-4-yl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
09A
09A
Name:benzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
Formula:C19 H18 N2 O3
SMILES:O=C(OCc1ccccc1)C4NCC2(c3c(NC2=O)cccc3)C4
InChi:InChI=1S/C19H18N2O3/c22-17(24-11-13-6-2-1-3-7-13)16-10-19(12-20-16)14-8-4-5-9-15(14)21-18(19)23/h1-9,16,20H,10-12H2,(H,21,23)/t16-,19-/m1/s1
Definition date:2011-11-01
Last modified:2012-04-13
Identifier:benzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
09B
09B
Name:4-cyanobenzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
Formula:C20 H17 N3 O3
SMILES:N#Cc1ccc(cc1)COC(=O)C4NCC2(c3c(NC2=O)cccc3)C4
InChi:InChI=1S/C20H17N3O3/c21-10-13-5-7-14(8-6-13)11-26-18(24)17-9-20(12-22-17)15-3-1-2-4-16(15)23-19(20)25/h1-8,17,22H,9,11-12H2,(H,23,25)/t17-,20-/m1/s1
Definition date:2011-11-01
Last modified:2012-04-13
Identifier:4-cyanobenzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
09D
09D
Name:(4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
Formula:C21 H19 Br N2 O3 S
SMILES:O=C2Nc1ccccc1C23CC(NC3)C(=O)OC4c5c(SCC4)ccc(Br)c5
InChi:InChI=1S/C21H19BrN2O3S/c22-12-5-6-18-13(9-12)17(7-8-28-18)27-19(25)16-10-21(11-23-16)14-3-1-2-4-15(14)24-20(21)26/h1-6,9,16-17,23H,7-8,10-11H2,(H,24,26)/t16-,17+,21-/m1/s1
Definition date:2011-11-01
Last modified:2012-04-13
Identifier:(4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
09E
09E
Name:(4S)-6-bromo-1,1-dioxido-3,4-dihydro-2H-thiochromen-4-yl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
Formula:C21 H19 Br N2 O5 S
SMILES:O=C2Nc1ccccc1C23CC(NC3)C(=O)OC5c4c(ccc(Br)c4)S(=O)(=O)CC5
InChi:InChI=1S/C21H19BrN2O5S/c22-12-5-6-18-13(9-12)17(7-8-30(18,27)28)29-19(25)16-10-21(11-23-16)14-3-1-2-4-15(14)24-20(21)26/h1-6,9,16-17,23H,7-8,10-11H2,(H,24,26)/t16-,17+,21-/m1/s1
Definition date:2011-11-01
Last modified:2012-04-13
Identifier:(4S)-6-bromo-1,1-dioxido-3,4-dihydro-2H-thiochromen-4-yl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
09F
09F
Name:1-cyanocyclohexyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
Formula:C19 H21 N3 O3
SMILES:N#CC4(OC(=O)C3NCC1(c2c(NC1=O)cccc2)C3)CCCCC4
InChi:InChI=1S/C19H21N3O3/c20-11-18(8-4-1-5-9-18)25-16(23)15-10-19(12-21-15)13-6-2-3-7-14(13)22-17(19)24/h2-3,6-7,15,21H,1,4-5,8-10,12H2,(H,22,24)/t15-,19-/m1/s1
Definition date:2011-11-01
Last modified:2012-04-13
Identifier:1-cyanocyclohexyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
09G
09G
Name:3-bromo-4-cyanobenzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
Formula:C20 H16 Br N3 O3
SMILES:N#Cc1ccc(cc1Br)COC(=O)C4NCC2(c3c(NC2=O)cccc3)C4
InChi:InChI=1S/C20H16BrN3O3/c21-15-7-12(5-6-13(15)9-22)10-27-18(25)17-8-20(11-23-17)14-3-1-2-4-16(14)24-19(20)26/h1-7,17,23H,8,10-11H2,(H,24,26)/t17-,20-/m1/s1
Definition date:2011-11-01
Last modified:2012-04-13
Identifier:3-bromo-4-cyanobenzyl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate
N3F
N3F
Name:{4-[(2-aminophenyl)amino]phenyl}(phenyl)methanone
Formula:C19 H16 N2 O
SMILES:O=C(c1ccccc1)c2ccc(cc2)Nc3ccccc3N
InChi:InChI=1S/C19H16N2O/c20-17-8-4-5-9-18(17)21-16-12-10-15(11-13-16)19(22)14-6-2-1-3-7-14/h1-13,21H,20H2
Definition date:2011-03-10
Last modified:2012-04-06
Identifier:{4-[(2-aminophenyl)amino]phenyl}(phenyl)methanone
S25
S25
Name:N-(2-aminoethyl)-5-(2-{[4-(morpholin-4-yl)pyridin-2-yl]amino}-1,3-thiazol-5-yl)pyridine-3-carboxamide
Formula:C20 H23 N7 O2 S
SMILES:O=C(NCCN)c4cc(c1sc(nc1)Nc3nccc(N2CCOCC2)c3)cnc4
InChi:InChI=1S/C20H23N7O2S/c21-2-4-24-19(28)15-9-14(11-22-12-15)17-13-25-20(30-17)26-18-10-16(1-3-23-18)27-5-7-29-8-6-27/h1,3,9-13H,2,4-8,21H2,(H,24,28)(H,23,25,26)
Definition date:2011-10-03
Last modified:2012-04-06
Identifier:N-(2-aminoethyl)-5-(2-{[4-(morpholin-4-yl)pyridin-2-yl]amino}-1,3-thiazol-5-yl)pyridine-3-carboxamide
BXR
BXR
Name:2-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]ethanamine
Formula:C9 H10 Cl N5
SMILES:Clc1cc(c(cc1)n2nnnc2)CCN
InChi:InChI=1S/C9H10ClN5/c10-8-1-2-9(7(5-8)3-4-11)15-6-12-13-14-15/h1-2,5-6H,3-4,11H2
Definition date:2011-07-25
Last modified:2012-04-06
Identifier:2-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]ethanamine
UZR
UZR
Name:2'-deoxy-2'-triaza-1,2-dien-2-ium-1-yl-uridine-5'-monophosphate
Formula:C9 H13 N5 O8 P
SMILES:O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(N=[N+]=[N@H])C2O
InChi:InChI=1S/C9H12N5O8P/c10-13-12-6-7(16)4(3-21-23(18,19)20)22-8(6)14-2-1-5(15)11-9(14)17/h1-2,4,6-8,10,16H,3H2,(H2-,11,15,17,18,19,20)/p+1/t4-,6-,7-,8-/m1/s1
Definition date:2011-06-08
Last modified:2012-04-06
Identifier:2'-deoxy-2'-triaza-1,2-dien-2-ium-1-yluridine 5'-(dihydrogen phosphate)
BXW
BXW
Name:3-oxo-3,4-dihydro-2H-1,4-benzothiazine-7-carboxylic acid
Formula:C9 H7 N O3 S
SMILES:O=C(O)c2ccc1c(SCC(=O)N1)c2
InChi:InChI=1S/C9H7NO3S/c11-8-4-14-7-3-5(9(12)13)1-2-6(7)10-8/h1-3H,4H2,(H,10,11)(H,12,13)
Definition date:2011-07-25
Last modified:2012-04-06
Identifier:3-oxo-3,4-dihydro-2H-1,4-benzothiazine-7-carboxylic acid
AT7
AT7
Name:2'-deoxy-2'-triaza-1,2-dien-2-ium-1-yl-adenine-5'-monophosphate
Formula:C10 H14 N8 O6 P
SMILES:O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(N=[N+]=[N@H])C3O
InChi:InChI=1S/C10H13N8O6P/c11-8-6-9(14-2-13-8)18(3-15-6)10-5(16-17-12)7(19)4(24-10)1-23-25(20,21)22/h2-5,7,10,12,19H,1H2,(H3-,11,13,14,20,21,22)/p+1/t4-,5-,7-,10-/m1/s1
Definition date:2011-06-10
Last modified:2012-04-06
Identifier:2'-deoxy-2'-triaza-1,2-dien-2-ium-1-yladenosine 5'-(dihydrogen phosphate)

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