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QQQ
QQQ
Name:1-(1-methylethyl)-1H-benzimidazole-2-sulfonic acid
Formula:C10 H12 N2 O3 S
SMILES:O=S(=O)(O)c2nc1ccccc1n2C(C)C
InChi:InChI=1S/C10H12N2O3S/c1-7(2)12-9-6-4-3-5-8(9)11-10(12)16(13,14)15/h3-7H,1-2H3,(H,13,14,15)
Definition date:2009-03-17
Last modified:2011-06-04
Identifier:1-(1-methylethyl)-1H-benzimidazole-2-sulfonic acid
KKK
KKK
Name:1-acetyl-4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine
Formula:C26 H28 Cl2 N4 O4
SMILES:CC(=O)N1CCN(CC1)c2ccc(OC[CH]3CO[C](Cn4ccnc4)(O3)c5ccc(Cl)cc5Cl)cc2
InChi:InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
Definition date:2010-01-27
Last modified:2011-06-04
Identifier:1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
SCJ
SCJ
Name:3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
Formula:C18 H14 Br N5
SMILES:Brc1cnn2c(cc(nc12)c3ccccc3)NCc4cccnc4
InChi:InChI=1S/C18H14BrN5/c19-15-12-22-24-17(21-11-13-5-4-8-20-10-13)9-16(23-18(15)24)14-6-2-1-3-7-14/h1-10,12,21H,11H2
Definition date:2007-09-20
Last modified:2011-06-04
Identifier:3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
RJP
RJP
Name:(1R,5R)-1,5-dihydroxy-4-oxo-3-[3-oxo-3-(phenylamino)propyl]cyclohex-2-ene-1-carboxylic acid
Formula:C16 H17 N O6
SMILES:O=C(O)C1(O)C=C(C(=O)C(O)C1)CCC(=O)Nc2ccccc2
InChi:InChI=1S/C16H17NO6/c18-12-9-16(23,15(21)22)8-10(14(12)20)6-7-13(19)17-11-4-2-1-3-5-11/h1-5,8,12,18,23H,6-7,9H2,(H,17,19)(H,21,22)/t12-,16+/m1/s1
Definition date:2010-06-03
Last modified:2011-06-04
Identifier:(1R,5R)-1,5-dihydroxy-4-oxo-3-[3-oxo-3-(phenylamino)propyl]cyclohex-2-ene-1-carboxylic acid
OQB
OQB
Name:4-OXO-3-[(6-{[4-(QUINOXALIN-2-YLAMINO)-BENZOYLAMINO]-METHYL}-PYRIDINE-3-CARBONYL)-AMINO]-BUTYRIC ACID
Formula:C26 H22 N6 O5
SMILES:O=C(O)CC(C=O)NC(=O)c1cnc(cc1)CNC(=O)c4ccc(Nc2nc3c(nc2)cccc3)cc4
InChi:InChI=1S/C26H22N6O5/c33-15-20(11-24(34)35)31-26(37)17-7-10-19(27-12-17)13-29-25(36)16-5-8-18(9-6-16)30-23-14-28-21-3-1-2-4-22(21)32-23/h1-10,12,14-15,20H,11,13H2,(H,29,36)(H,30,32)(H,31,37)(H,34,35)/t20-/m0/s1
Definition date:2004-01-09
Last modified:2011-06-04
Identifier:(3S)-4-oxo-3-[({6-[({[4-(quinoxalin-2-ylamino)phenyl]carbonyl}amino)methyl]pyridin-3-yl}carbonyl)amino]butanoic acid
SCQ
SCQ
Name:3-bromo-5-phenyl-N-(pyrimidin-5-ylmethyl)pyrazolo[1,5-a]pyridin-7-amine
Formula:C18 H14 Br N5
SMILES:Brc1cnn2c1cc(cc2NCc3cncnc3)c4ccccc4
InChi:InChI=1S/C18H14BrN5/c19-16-11-23-24-17(16)6-15(14-4-2-1-3-5-14)7-18(24)22-10-13-8-20-12-21-9-13/h1-9,11-12,22H,10H2
Definition date:2007-09-20
Last modified:2011-06-04
Identifier:3-bromo-5-phenyl-N-(pyrimidin-5-ylmethyl)pyrazolo[1,5-a]pyridin-7-amine
SCT
SCT
Name:(SOUTH)-METHANOCARBA-THYMIDINE
Formula:C12 H16 N2 O4
SMILES:O=C1C(=CN(C(=O)N1)C32C(C(CO)C(O)C2)C3)C
InChi:InChI=1S/C12H16N2O4/c1-6-4-14(11(18)13-10(6)17)12-2-8(12)7(5-15)9(16)3-12/h4,7-9,15-16H,2-3,5H2,1H3,(H,13,17,18)/t7-,8-,9-,12-/m0/s1
Definition date:2003-04-03
Last modified:2011-06-04
Identifier:1-[(1S,3S,4R,5S)-3-hydroxy-4-(hydroxymethyl)bicyclo[3.1.0]hex-1-yl]-5-methylpyrimidine-2,4(1H,3H)-dione
SCW
SCW
Name:3-bromo-6-phenyl-N-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-8-amine
Formula:C18 H14 Br N5
SMILES:Brc1cnc2c(cc(cn12)c3ccccc3)NCc4cncnc4
InChi:InChI=1S/C18H14BrN5/c19-17-10-23-18-16(22-9-13-7-20-12-21-8-13)6-15(11-24(17)18)14-4-2-1-3-5-14/h1-8,10-12,22H,9H2
Definition date:2007-09-20
Last modified:2011-06-04
Identifier:3-bromo-6-phenyl-N-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-8-amine
N1C
N1C
Name:N1-CYCLIC INOSINE 5'-DIPHOSPHORIBOSE
Formula:C15 H20 N4 O14 P2
SMILES:O=C2N3C=Nc1n(cnc12)C5OC(COP(=O)(O)OP(=O)(O)OCC4OC3C(O)C4O)C(O)C5O
InChi:InChI=1S/C15H20N4O14P2/c20-8-5-1-29-34(25,26)33-35(27,28)30-2-6-9(21)11(23)15(32-6)19-4-17-12-7(13(19)24)16-3-18(12)14(31-5)10(8)22/h3-6,8-11,14-15,20-23H,1-2H2,(H,25,26)(H,27,28)/t5?,6-,8-,9-,10-,11-,14-,15-/m1/s1
Definition date:2007-04-13
Last modified:2011-06-04
Identifier:(2R,3R,4S,5R,8S,10S,13S,14S,15R,16R)-3,4,8,10,14,15-hexahydroxy-7,9,11,25,26-pentaoxa-1,17,19,22-tetraaza-8,10-diphosphapentacyclo[18.3.1.1~2,5~.1~13,16~.0~17,21~]hexacosa-18,20,22-trien-24-one 8,10-dioxide (non-preferred name)
SCZ
SCZ
Name:3-cyclopropyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
Formula:C21 H19 N5
SMILES:n1c(cc(n2ncc(c12)C3CC3)NCc4cccnc4)c5ccccc5
InChi:InChI=1S/C21H19N5/c1-2-6-17(7-3-1)19-11-20(23-13-15-5-4-10-22-12-15)26-21(25-19)18(14-24-26)16-8-9-16/h1-7,10-12,14,16,23H,8-9,13H2
Definition date:2007-09-20
Last modified:2011-06-04
Identifier:3-cyclopropyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
812
812
Name:N-benzyl-4-[(2R)-pyrrolidin-2-ylmethoxy]aniline
Formula:C18 H22 N2 O
SMILES:O(c2ccc(NCc1ccccc1)cc2)CC3NCCC3
InChi:InChI=1S/C18H22N2O/c1-2-5-15(6-3-1)13-20-16-8-10-18(11-9-16)21-14-17-7-4-12-19-17/h1-3,5-6,8-11,17,19-20H,4,7,12-14H2/t17-/m1/s1
Definition date:2009-01-20
Last modified:2011-06-04
Identifier:N-benzyl-4-[(2R)-pyrrolidin-2-ylmethoxy]aniline
SD1
SD1
Name:2-[(3,4,5-trimethoxyphenyl)amino]-4-(2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)benzamide
Formula:C27 H31 N3 O5
SMILES:O=C(N)c2ccc(cc2Nc1cc(OC)c(OC)c(OC)c1)n4c(cc3C(=O)CC(Cc34)(C)C)C
InChi:InChI=1S/C27H31N3O5/c1-15-9-19-21(13-27(2,3)14-22(19)31)30(15)17-7-8-18(26(28)32)20(12-17)29-16-10-23(33-4)25(35-6)24(11-16)34-5/h7-12,29H,13-14H2,1-6H3,(H2,28,32)
Definition date:2010-04-23
Last modified:2011-06-04
Identifier:2-[(3,4,5-trimethoxyphenyl)amino]-4-(2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)benzamide
N1H
N1H
Name:{5-(5-AMINO-1H-PYRROLO[3,2-B]PYRIDIN-2-YL)-6-HYDROXY-3'-NITRO-BIPHENYL-3-YL]-ACETIC ACID
Formula:C21 H16 N4 O5
SMILES:[O-][N+](=O)c1cccc(c1)c4cc(cc(c3cc2nc(ccc2n3)N)c4O)CC(=O)O
InChi:InChI=1S/C21H16N4O5/c22-19-5-4-16-18(24-19)10-17(23-16)15-7-11(8-20(26)27)6-14(21(15)28)12-2-1-3-13(9-12)25(29)30/h1-7,9-10,23,28H,8H2,(H2,22,24)(H,26,27)
Definition date:2005-12-19
Last modified:2011-06-04
Identifier:[5-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-6-hydroxy-3'-nitrobiphenyl-3-yl]acetic acid
RKA
RKA
Name:N,N'-(1H-PYRROLE-2,5-DIYLDI-4,1-PHENYLENE)DIBENZENECARBOXIMIDAMIDE
Formula:C30 H25 N5
SMILES:[N@H]=C(c1ccccc1)Nc5ccc(c4ccc(c3ccc(NC(=[N@H])c2ccccc2)cc3)n4)cc5
InChi:InChI=1S/C30H25N5/c31-29(23-7-3-1-4-8-23)33-25-15-11-21(12-16-25)27-19-20-28(35-27)22-13-17-26(18-14-22)34-30(32)24-9-5-2-6-10-24/h1-20,35H,(H2,31,33)(H2,32,34)
Definition date:2006-05-11
Last modified:2011-06-04
Identifier:N,N'-(1H-pyrrole-2,5-diyldibenzene-4,1-diyl)dibenzenecarboximidamide
819
819
Name:ethyl (4-{3-[2,4-dihydroxy-5-(1-methylethyl)phenyl]-5-sulfanyl-4H-1,2,4-triazol-4-yl}benzyl)carbamate
Formula:C21 H24 N4 O4 S
SMILES:O=C(OCC)NCc3ccc(n1c(nnc1S)c2cc(c(O)cc2O)C(C)C)cc3
InChi:InChI=1S/C21H24N4O4S/c1-4-29-21(28)22-11-13-5-7-14(8-6-13)25-19(23-24-20(25)30)16-9-15(12(2)3)17(26)10-18(16)27/h5-10,12,26-27H,4,11H2,1-3H3,(H,22,28)(H,24,30)
Definition date:2009-05-21
Last modified:2011-06-04
Identifier:ethyl (4-{3-[2,4-dihydroxy-5-(1-methylethyl)phenyl]-5-sulfanyl-4H-1,2,4-triazol-4-yl}benzyl)carbamate
81A
81A
Name:2-METHANESULFONYL-BENZENESULFONIC ACID 3-METHYL-5-((1-AMIDINOAMINOOXYMETHYL-CYCLOPROPYL)METHYLOXY)-PHENYLESTER
Formula:C20 H25 N3 O7 S2
SMILES:O=S(=O)(c1ccccc1S(=O)(=O)Oc3cc(cc(OCC2(CONC(=[N@H])N)CC2)c3)C)C
InChi:InChI=1S/C20H25N3O7S2/c1-14-9-15(28-12-20(7-8-20)13-29-23-19(21)22)11-16(10-14)30-32(26,27)18-6-4-3-5-17(18)31(2,24)25/h3-6,9-11H,7-8,12-13H2,1-2H3,(H4,21,22,23)
Definition date:2005-02-02
Last modified:2011-06-04
Identifier:3-({1-[(carbamimidamidooxy)methyl]cyclopropyl}methoxy)-5-methylphenyl 2-(methylsulfonyl)benzenesulfonate
SDA
SDA
Name:4-AMINO-3,5-DICHLOROBENZENESULFONAMIDE
Formula:C6 H6 Cl2 N2 O2 S
SMILES:Clc1cc(cc(Cl)c1N)S(=O)(=O)N
InChi:InChI=1S/C6H6Cl2N2O2S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/h1-2H,9H2,(H2,10,11,12)
Definition date:2005-09-13
Last modified:2011-06-04
Identifier:4-amino-3,5-dichlorobenzenesulfonamide
N1T
N1T
Name:1'-DEAZO-THIAMIN DIPHOSPHATE
Formula:C13 H19 N3 O7 P2 S
SMILES:Cc1ccc(C[n+]2csc(CCO[P](O)(=O)O[P](O)([O-])=O)c2C)c(N)n1
InChi:InChI=1S/C13H19N3O7P2S/c1-9-3-4-11(13(14)15-9)7-16-8-26-12(10(16)2)5-6-22-25(20,21)23-24(17,18)19/h3-4,8H,5-7H2,1-2H3,(H4-,14,15,17,18,19,20,21)
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:[2-[3-[(2-amino-6-methyl-pyridin-3-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxy-phosphoryl] hydrogen phosphate
SDG
SDG
Name:2-amino-9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-9H-purine-6-selenol
Formula:C10 H14 N5 O6 P Se
SMILES:O=P(O)(O)OCC3OC(n2cnc1c([SeH])nc(nc12)N)CC3O
InChi:InChI=1S/C10H14N5O6PSe/c11-10-13-8-7(9(23)14-10)12-3-15(8)6-1-4(16)5(21-6)2-20-22(17,18)19/h3-6,16H,1-2H2,(H2,17,18,19)(H3,11,13,14,23)/t4-,5+,6+/m0/s1
Definition date:2007-12-07
Last modified:2011-06-04
Identifier:2-amino-9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-9H-purine-6-selenol
KLN
KLN
Name:1-ACETYL-4-(4-{[(2S,4R)-2-(2,4-DICHLOROPHENYL)-2-(1H-IMIDAZOL-1-YLMETHYL)-1,3-DIOXOLAN-4-YL]METHOXY}PHENYL)PIPERAZINE
Formula:C26 H28 Cl2 N4 O4
SMILES:O=C(N5CCN(c4ccc(OCC1OC(OC1)(c2ccc(Cl)cc2Cl)Cn3cncc3)cc4)CC5)C
InChi:InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1
Definition date:2007-05-15
Last modified:2011-06-04
Identifier:1-acetyl-4-(4-{[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine
0IN
0IN
Name:7-(pyridin-3-ylmethyl)quinolin-8-ol
Formula:C15 H12 N2 O
SMILES:Oc1c(ccc2cccnc12)Cc3cccnc3
InChi:InChI=1S/C15H12N2O/c18-15-13(9-11-3-1-7-16-10-11)6-5-12-4-2-8-17-14(12)15/h1-8,10,18H,9H2
Definition date:2009-09-11
Last modified:2011-06-04
Identifier:7-(pyridin-3-ylmethyl)quinolin-8-ol
N24
N24
Name:(2S)-2-(3-bromophenyl)-3-(5-chloro-2-hydroxyphenyl)-1,3-thiazolidin-4-one
Formula:C15 H11 Br Cl N O2 S
SMILES:Clc3cc(N2C(=O)CSC2c1cc(Br)ccc1)c(O)cc3
InChi:InChI=1S/C15H11BrClNO2S/c16-10-3-1-2-9(6-10)15-18(14(20)8-21-15)12-7-11(17)4-5-13(12)19/h1-7,15,19H,8H2/t15-/m0/s1
Definition date:2008-07-31
Last modified:2011-06-04
Identifier:(2S)-2-(3-bromophenyl)-3-(5-chloro-2-hydroxyphenyl)-1,3-thiazolidin-4-one
ORH
ORH
Name:3,5-dioxo-4-(3-piperidin-1-ylpropyl)-2-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile
Formula:C19 H20 F3 N5 O2
SMILES:FC(F)(F)c1cccc(c1)N2N=C(C#N)C(=O)N(CCCN3CCCCC3)C2=O
InChi:InChI=1S/C19H20F3N5O2/c20-19(21,22)14-6-4-7-15(12-14)27-18(29)26(17(28)16(13-23)24-27)11-5-10-25-8-2-1-3-9-25/h4,6-7,12H,1-3,5,8-11H2
Definition date:2009-12-22
Last modified:2011-06-04
Identifier:3,5-dioxo-4-(3-piperidin-1-ylpropyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carbonitrile
SDX
SDX
Name:s-citryldethia Coenzyme A
Formula:C28 H46 N7 O22 P3
SMILES:O=C(O)C(O)(CC(=O)O)CC(=O)CCCNC(=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/C28H46N7O22P3/c1-27(2,21(41)24(42)31-7-5-16(37)30-6-3-4-14(36)8-28(45,26(43)44)9-17(38)39)11-54-60(51,52)57-59(49,50)53-10-15-20(56-58(46,47)48)19(40)25(55-15)35-13-34-18-22(29)32-12-33-23(18)35/h12-13,15,19-21,24-25,31,40-42,45H,3-11H2,1-2H3,(H,30,37)(H,38,39)(H,43,44)(H,49,50)(H,51,52)(H2,29,32,33)(H2,46,47,48)/t15-,19-,20-,21+,24+,25-,28-/m1/s1
Definition date:2008-09-16
Last modified:2011-06-04
Identifier:(2R)-2-{(11S,12R,16R,18S)-20-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-11,12,16,18-tetrahydroxy-13,13-dimethyl-16,18-dioxido-2,7-dioxo-15,17,19-trioxa-6,10-diaza-16,18-diphosphaicos-1-yl}-2-hydroxybutanedioic acid (non-preferred name)
ORP
ORP
Name:2-DEOXY-5-PHOSPHONO-RIBOSE
Formula:C5 H11 O7 P
SMILES:O=P(OCC1OC(O)CC1O)(O)O
InChi:InChI=1S/C5H11O7P/c6-3-1-5(7)12-4(3)2-11-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5-/m0/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:2-deoxy-5-O-phosphono-alpha-D-erythro-pentofuranose

223532

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