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3B4
3B4
Name:2-(cyclohexylamino)benzoic acid
Formula:C13 H17 N O2
SMILES:O=C(O)c2c(NC1CCCCC1)cccc2
InChi:InChI=1S/C13H17NO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h4-5,8-10,14H,1-3,6-7H2,(H,15,16)
Definition date:2007-11-06
Last modified:2011-06-04
Identifier:2-(cyclohexylamino)benzoic acid
3B6
3B6
Name:(2S)-N-(4-cyano-3-iodophenyl)-3-(4-cyanophenoxy)-2-hydroxy-2-methylpropanamide
Formula:C18 H14 I N3 O3
SMILES:N#Cc1ccc(cc1I)NC(=O)C(O)(COc2ccc(C#N)cc2)C
InChi:InChI=1S/C18H14IN3O3/c1-18(24,11-25-15-6-2-12(9-20)3-7-15)17(23)22-14-5-4-13(10-21)16(19)8-14/h2-8,24H,11H2,1H3,(H,22,23)/t18-/m0/s1
Definition date:2007-11-28
Last modified:2011-06-04
Identifier:(2S)-N-(4-cyano-3-iodophenyl)-3-(4-cyanophenoxy)-2-hydroxy-2-methylpropanamide
3B9
3B9
Name:N-[2-(2,4-diaminopyrido[2,3-d]pyrimidin-7-yl)-2-methylpropyl]-4-phenoxybenzamide
Formula:C24 H24 N6 O2
SMILES:O=C(c2ccc(Oc1ccccc1)cc2)NCC(c3nc4nc(nc(c4cc3)N)N)(C)C
InChi:InChI=1S/C24H24N6O2/c1-24(2,19-13-12-18-20(25)29-23(26)30-21(18)28-19)14-27-22(31)15-8-10-17(11-9-15)32-16-6-4-3-5-7-16/h3-13H,14H2,1-2H3,(H,27,31)(H4,25,26,28,29,30)
Definition date:2007-11-20
Last modified:2011-06-04
Identifier:N-[2-(2,4-diaminopyrido[2,3-d]pyrimidin-7-yl)-2-methylpropyl]-4-phenoxybenzamide
3BA
3BA
Name:7-amino-2-tert-butyl-4-{[2-(1H-imidazol-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidine-6-carboxamide
Formula:C17 H22 N8 O
SMILES:O=C(N)c1cc2c(nc(nc2nc1N)C(C)(C)C)NCCc3ncnc3
InChi:InChI=1S/C17H22N8O/c1-17(2,3)16-24-14(21-5-4-9-7-20-8-22-9)11-6-10(13(19)26)12(18)23-15(11)25-16/h6-8H,4-5H2,1-3H3,(H2,19,26)(H,20,22)(H3,18,21,23,24,25)
Definition date:2007-11-20
Last modified:2011-06-04
Identifier:7-amino-2-tert-butyl-4-{[2-(1H-imidazol-4-yl)ethyl]amino}pyrido[2,3-d]pyrimidine-6-carboxamide
M11
M11
Name:N^6^-[(1R,2S)-1-({[(1R)-1-carboxy-2-methylpropyl]oxy}carbonyl)-2-sulfanylpropyl]-6-oxo-L-lysine
Formula:C15 H26 N2 O7 S
SMILES:O=C(OC(C(=O)O)C(C)C)C(NC(=O)CCCC(C(=O)O)N)C(S)C
InChi:InChI=1S/C15H26N2O7S/c1-7(2)12(14(21)22)24-15(23)11(8(3)25)17-10(18)6-4-5-9(16)13(19)20/h7-9,11-12,25H,4-6,16H2,1-3H3,(H,17,18)(H,19,20)(H,21,22)/t8-,9-,11-,12+/m0/s1
Definition date:2007-09-25
Last modified:2011-06-04
Identifier:N~6~-[(1R,2S)-1-({[(1R)-1-carboxy-2-methylpropyl]oxy}carbonyl)-2-sulfanylpropyl]-6-oxo-L-lysine
3BD
3BD
Name:7-amino-2-tert-butyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-6-carboxamide
Formula:C20 H25 N9 O
SMILES:O=C(N)c1cc4c(nc1N)nc(nc4N3CCN(c2ncccn2)CC3)C(C)(C)C
InChi:InChI=1S/C20H25N9O/c1-20(2,3)18-26-16-13(11-12(15(22)30)14(21)25-16)17(27-18)28-7-9-29(10-8-28)19-23-5-4-6-24-19/h4-6,11H,7-10H2,1-3H3,(H2,22,30)(H2,21,25,26,27)
Definition date:2007-11-20
Last modified:2011-06-04
Identifier:7-amino-2-tert-butyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-6-carboxamide
3BE
3BE
Name:3-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide
Formula:C14 H9 Br3 N2 O3
SMILES:Brc1cc(c(O)c(Br)c1O)C=NNC(=O)c2cccc(Br)c2
InChi:InChI=1S/C14H9Br3N2O3/c15-9-3-1-2-7(4-9)14(22)19-18-6-8-5-10(16)13(21)11(17)12(8)20/h1-6,20-21H,(H,19,22)/b18-6+
Definition date:2008-07-16
Last modified:2011-06-04
Identifier:3-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide
3BI
3BI
Name:(2S)-2-{[(R)-[(3R)-3-carboxy-3-{[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)carbonyl]amino}propyl](hydroxy)phosphoryl]methyl}pentanedioic acid
Formula:C25 H31 N8 O9 P
SMILES:O=C(O)C(CCC(=O)O)CP(=O)(O)CCC(C(=O)O)NC(=O)c1ccc(cc1)N(C)Cc2nc3c(nc2)nc(nc3N)N
InChi:InChI=1S/C25H31N8O9P/c1-33(11-15-10-28-21-19(29-15)20(26)31-25(27)32-21)16-5-2-13(3-6-16)22(36)30-17(24(39)40)8-9-43(41,42)12-14(23(37)38)4-7-18(34)35/h2-3,5-6,10,14,17H,4,7-9,11-12H2,1H3,(H,30,36)(H,34,35)(H,37,38)(H,39,40)(H,41,42)(H4,26,27,28,31,32)/t14-,17-/m1/s1
Definition date:2007-11-30
Last modified:2011-06-04
Identifier:(2S)-2-{[(R)-[(3R)-3-carboxy-3-{[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)carbonyl]amino}propyl](hydroxy)phosphoryl]methyl}pentanedioic acid
M1B
M1B
Name:2-{3'-[AMINO(IMINO)METHYL]BIPHENYL-4-YL}-1H-BENZIMIDAZOLE-5-CARBOXIMIDAMIDE
Formula:C21 H18 N6
SMILES:[N@H]=C(N)c1cc(ccc1)c4ccc(c3nc2cc(ccc2n3)C(=[N@H])N)cc4
InChi:InChI=1S/C21H18N6/c22-19(23)15-3-1-2-14(10-15)12-4-6-13(7-5-12)21-26-17-9-8-16(20(24)25)11-18(17)27-21/h1-11H,(H3,22,23)(H3,24,25)(H,26,27)
Definition date:2006-08-25
Last modified:2011-06-04
Identifier:2-(3'-carbamimidoylbiphenyl-4-yl)-1H-benzimidazole-5-carboximidamide
M1C
M1C
Name:(3S)-3-AMINO-1-(CYCLOPROPYLAMINO)HEPTANE-2,2-DIOL
Formula:C10 H22 N2 O2
SMILES:OC(O)(C(N)CCCC)CNC1CC1
InChi:InChI=1S/C10H22N2O2/c1-2-3-4-9(11)10(13,14)7-12-8-5-6-8/h8-9,12-14H,2-7,11H2,1H3/t9-/m0/s1
Definition date:2003-09-25
Last modified:2011-06-04
Identifier:(3S)-3-amino-1-(cyclopropylamino)heptane-2,2-diol
3BM
3BM
Name:2-[(2-chloro-4-iodophenyl)amino]-N-{[(2R)-2,3-dihydroxypropyl]oxy}-3,4-difluorobenzamide
Formula:C16 H14 Cl F2 I N2 O4
SMILES:Clc2cc(I)ccc2Nc1c(C(=O)NOCC(O)CO)ccc(F)c1F
InChi:InChI=1S/C16H14ClF2IN2O4/c17-11-5-8(20)1-4-13(11)21-15-10(2-3-12(18)14(15)19)16(25)22-26-7-9(24)6-23/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1
Definition date:2008-10-09
Last modified:2011-06-04
Identifier:2-[(2-chloro-4-iodophenyl)amino]-N-{[(2R)-2,3-dihydroxypropyl]oxy}-3,4-difluorobenzamide
3BN
3BN
Name:3-BENZOYL-N-[(1S,2R)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2-HYDROXYPROPYL]-5-[METHYL(METHYLSULFONYL)AMINO]BENZAMIDE
Formula:C29 H33 N3 O5 S
SMILES:O=S(=O)(N(c2cc(C(=O)c1ccccc1)cc(c2)C(=O)NC(C(O)CNC3CC3)Cc4ccccc4)C)C
InChi:InChI=1S/C29H33N3O5S/c1-32(38(2,36)37)25-17-22(28(34)21-11-7-4-8-12-21)16-23(18-25)29(35)31-26(15-20-9-5-3-6-10-20)27(33)19-30-24-13-14-24/h3-12,16-18,24,26-27,30,33H,13-15,19H2,1-2H3,(H,31,35)/t26-,27+/m0/s1
Definition date:2005-10-12
Last modified:2011-06-04
Identifier:N-[(1S,2R)-1-benzyl-3-(cyclopropylamino)-2-hydroxypropyl]-3-[methyl(methylsulfonyl)amino]-5-(phenylcarbonyl)benzamide
M1G
M1G
Name:3-(2-DEOXY-BETA-D-RIBOFURANOSYL)-PYRIDO[5,6-A]-PURINE-10-ONE-5'-MONOPHOSPHATE
Formula:C13 H14 N5 O7 P
SMILES:O=C2c3ncn(c3N=C1N=CC=CN12)C4OC(C(O)C4)COP(=O)(O)O
InChi:InChI=1S/C13H14N5O7P/c19-7-4-9(25-8(7)5-24-26(21,22)23)18-6-15-10-11(18)16-13-14-2-1-3-17(13)12(10)20/h1-3,6-9,19H,4-5H2,(H2,21,22,23)/t7-,8+,9+/m0/s1
Definition date:2001-10-09
Last modified:2011-06-04
Identifier:3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)pyrimido[1,2-a]purin-10(3H)-one
3BP
3BP
Name:2-(3-BIPHENYL-4-YL-2-ETHANESULFONYLAMINO-PROPIONYLAMINO)-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIMIDOYL-BENZYLAMIDE)
Formula:C30 H36 N6 O5 S
SMILES:O=S(=O)(NC(C(=O)NC(C(=O)NCc1ccc(cc1)C(=[N@H])N)CCC(=O)N)Cc3ccc(c2ccccc2)cc3)CC
InChi:InChI=1S/C30H36N6O5S/c1-2-42(40,41)36-26(18-20-8-12-23(13-9-20)22-6-4-3-5-7-22)30(39)35-25(16-17-27(31)37)29(38)34-19-21-10-14-24(15-11-21)28(32)33/h3-15,25-26,36H,2,16-19H2,1H3,(H2,31,37)(H3,32,33)(H,34,38)(H,35,39)/t25-,26+/m0/s1
Definition date:2004-11-29
Last modified:2011-06-04
Identifier:(2S)-2-({(2R)-3-biphenyl-4-yl-2-[(ethylsulfonyl)amino]propanoyl}amino)-N~1~-(4-carbamimidoylbenzyl)pentanediamide (non-preferred name)
M1S
M1S
Name:(5E)-14-CHLORO-15,17-DIHYDROXY-4,7,8,9,10,11-HEXAHYDRO-2-BENZOXACYCLOPENTADECINE-1,12(3H,13H)-DIONE
Formula:C18 H21 Cl O5
SMILES:O=C1OCCC=CCCCCCC(=O)Cc2c1c(O)cc(O)c2Cl
InChi:InChI=1S/C18H21ClO5/c19-17-13-10-12(20)8-6-4-2-1-3-5-7-9-24-18(23)16(13)14(21)11-15(17)22/h3,5,11,21-22H,1-2,4,6-10H2/b5-3+
Definition date:2006-07-05
Last modified:2011-06-04
Identifier:(5E)-14-chloro-15,17-dihydroxy-4,7,8,9,10,11-hexahydro-2-benzoxacyclopentadecine-1,12(3H,13H)-dione
3C3
3C3
Name:4,4'-(1-PROPYL-1H-1,2,4-TRIAZOLE-3,5-DIYL)BIS(2,5-DIHYDRO-1,2,5-OXADIAZOL-3-AMINE)
Formula:C9 H15 N9 O2
SMILES:n1n(c(nc1C=2NONC=2N)C3=C(N)NON3)CCC
InChi:InChI=1S/C9H15N9O2/c1-2-3-18-9(5-7(11)17-20-15-5)12-8(13-18)4-6(10)16-19-14-4/h14-17H,2-3,10-11H2,1H3
Definition date:2006-03-09
Last modified:2011-06-04
Identifier:4,4'-(1-propyl-1H-1,2,4-triazole-3,5-diyl)bis(2,5-dihydro-1,2,5-oxadiazol-3-amine)
M21
M21
Name:(10E,12Z)-tetradeca-10,12-dien-1-ol
Formula:C14 H26 O
SMILES:OCCCCCCCCCC=CC=C/C
InChi:InChI=1S/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-5,15H,6-14H2,1H3/b3-2-,5-4+
Definition date:2009-03-12
Last modified:2011-06-04
Identifier:(10E,12Z)-tetradeca-10,12-dien-1-ol
M22
M22
Name:3-chloro-5-[2-chloro-5-(1H-indazol-3-ylmethoxy)phenoxy]benzonitrile
Formula:C21 H13 Cl2 N3 O2
SMILES:N#Cc4cc(Oc3c(Cl)ccc(OCc2nnc1ccccc12)c3)cc(Cl)c4
InChi:InChI=1S/C21H13Cl2N3O2/c22-14-7-13(11-24)8-16(9-14)28-21-10-15(5-6-18(21)23)27-12-20-17-3-1-2-4-19(17)25-26-20/h1-10H,12H2,(H,25,26)
Definition date:2008-02-07
Last modified:2011-06-04
Identifier:3-chloro-5-[2-chloro-5-(1H-indazol-3-ylmethoxy)phenoxy]benzonitrile
3CC
3CC
Name:N-[(2R)-5-(aminosulfonyl)-2,3-dihydro-1H-inden-2-yl]-2-propylpentanamide
Formula:C17 H26 N2 O3 S
SMILES:O=S(=O)(c1ccc2c(c1)CC(NC(=O)C(CCC)CCC)C2)N
InChi:InChI=1S/C17H26N2O3S/c1-3-5-12(6-4-2)17(20)19-15-9-13-7-8-16(23(18,21)22)11-14(13)10-15/h7-8,11-12,15H,3-6,9-10H2,1-2H3,(H,19,20)(H2,18,21,22)/t15-/m1/s1
Definition date:2007-09-04
Last modified:2011-06-04
Identifier:2-propyl-N-[(2R)-5-sulfamoyl-2,3-dihydro-1H-inden-2-yl]pentanamide
M24
M24
Name:5'-O-[(R)-[({3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl}carbonyl)oxy](hydroxy)phosphoryl]adenosine
Formula:C25 H21 F N7 O9 P
SMILES:O=P(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)(O)OC(=O)c4cccc(c4)c5nc(on5)c6ccccc6F
InChi:InChI=1S/C25H21FN7O9P/c26-15-7-2-1-6-14(15)23-31-21(32-41-23)12-4-3-5-13(8-12)25(36)42-43(37,38)39-9-16-18(34)19(35)24(40-16)33-11-30-17-20(27)28-10-29-22(17)33/h1-8,10-11,16,18-19,24,34-35H,9H2,(H,37,38)(H2,27,28,29)/t16-,18-,19-,24-/m1/s1
Definition date:2009-07-29
Last modified:2011-06-04
Identifier:5'-O-[(R)-[({3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl}carbonyl)oxy](hydroxy)phosphoryl]adenosine
M25
M25
Name:N-{2-[4-(AMINOSULFONYL)PHENYL]ETHYL}ACETAMIDE
Formula:C10 H14 N2 O3 S
SMILES:O=S(=O)(c1ccc(cc1)CCNC(=O)C)N
InChi:InChI=1S/C10H14N2O3S/c1-8(13)12-7-6-9-2-4-10(5-3-9)16(11,14)15/h2-5H,6-7H2,1H3,(H,12,13)(H2,11,14,15)
Definition date:2006-10-27
Last modified:2011-06-04
Identifier:N-[2-(4-sulfamoylphenyl)ethyl]acetamide
M2C
M2C
Name:(2S)-2-AMINO-4-(METHYLSULFANYL)-1-PYRIDIN-2-YLBUTANE-1,1-DIOL
Formula:C10 H16 N2 O2 S
SMILES:OC(O)(c1ncccc1)C(N)CCSC
InChi:InChI=1S/C10H16N2O2S/c1-15-7-5-8(11)10(13,14)9-4-2-3-6-12-9/h2-4,6,8,13-14H,5,7,11H2,1H3/t8-/m0/s1
Definition date:2003-09-25
Last modified:2011-06-04
Identifier:(2S)-2-amino-4-(methylsulfanyl)-1-pyridin-2-ylbutane-1,1-diol
M2G
M2G
Name:N2-DIMETHYLGUANOSINE-5'-MONOPHOSPHATE
Formula:C12 H18 N5 O8 P
SMILES:O=C1c2ncn(c2N=C(N(C)C)N1)C3OC(C(O)C3O)COP(=O)(O)O
InChi:InChI=1S/C12H18N5O8P/c1-16(2)12-14-9-6(10(20)15-12)13-4-17(9)11-8(19)7(18)5(25-11)3-24-26(21,22)23/h4-5,7-8,11,18-19H,3H2,1-2H3,(H,14,15,20)(H2,21,22,23)/t5-,7-,8-,11-/m1/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:N,N-dimethylguanosine 5'-(dihydrogen phosphate)
3CP
3CP
Name:3-CARBOXYPROPYL-COENZYME A
Formula:C25 H42 N7 O18 P3 S
SMILES:O=C(O)CCCSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
InChi:InChI=1S/C25H42N7O18P3S/c1-25(2,20(37)23(38)28-6-5-15(33)27-7-9-54-8-3-4-16(34)35)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,36-37H,3-11H2,1-2H3,(H,27,33)(H,28,38)(H,34,35)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:(3S,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14-dioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphadocosan-22-oic acid 3,5-dioxide (non-preferred name)
3CS
3CS
Name:3-[3-(3,3-DIMETHYLBUTANOYL)-1-(4-IODOBENZYL)-5-(QUINOLIN-2-YLMETHOXY)-1H-INDOL-2-YL]-2,2-DIMETHYLPROPANOIC ACID
Formula:C36 H37 I N2 O4
SMILES:O=C(O)C(C)(C)Cc4c(c3cc(OCc1nc2c(cc1)cccc2)ccc3n4Cc5ccc(I)cc5)C(=O)CC(C)(C)C
InChi:InChI=1S/C36H37IN2O4/c1-35(2,3)20-32(40)33-28-18-27(43-22-26-15-12-24-8-6-7-9-29(24)38-26)16-17-30(28)39(21-23-10-13-25(37)14-11-23)31(33)19-36(4,5)34(41)42/h6-18H,19-22H2,1-5H3,(H,41,42)
Definition date:2007-06-15
Last modified:2011-06-04
Identifier:3-[3-(3,3-dimethylbutanoyl)-1-(4-iodobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoic acid

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