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86B
86B
Name:4-{(2S)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}benzene-1-sulfonamide
Formula:C12 H20 N2 O4 S
SMILES:c1(S(=O)(=O)N)ccc(cc1)OCC(CNC(C)C)O
InChi:InChI=1S/C12H20N2O4S/c1-9(2)14-7-10(15)8-18-11-3-5-12(6-4-11)19(13,16)17/h3-6,9-10,14-15H,7-8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1
Synonyms:aryloxy-2-hydroxypropylammine sulfonamide
Definition date:2017-08-02
Last modified:2020-06-17
Release date:2018-08-01
Identifier:4-{(2S)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}benzene-1-sulfonamide
NIW
NIW
Name:2-methoxyethyl propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
Formula:C21 H24 N2 O7
SMILES:O=C(c1c(c(c(nc1C)C)C(OC(C)C)=O)c2cc([N+]([O-])=O)ccc2)OCCOC
InChi:InChI=1S/C21H24N2O7/c1-12(2)30-21(25)18-14(4)22-13(3)17(20(24)29-10-9-28-5)19(18)15-7-6-8-16(11-15)23(26)27/h6-8,11-12H,9-10H2,1-5H3
Synonyms:Nimodipine M (dehydro)
Definition date:2017-12-12
Last modified:2020-06-17
Release date:2019-03-13
Identifier:2-methoxyethyl propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
876
876
Name:N-ACETYL-N-[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN-3-YL]-3,4-DIPHOSPHONOPHENYLALANINAMIDE
Formula:C30 H35 N3 O9 P2
SMILES:O=P(O)(O)c1ccc(cc1P(=O)(O)O)CC(NC(=O)C)C(=O)NC4C(=O)N(Cc3ccc(c2ccccc2)cc3)CCCC4
InChi:InChI=1S/C30H35N3O9P2/c1-20(34)31-26(17-22-12-15-27(43(37,38)39)28(18-22)44(40,41)42)29(35)32-25-9-5-6-16-33(30(25)36)19-21-10-13-24(14-11-21)23-7-3-2-4-8-23/h2-4,7-8,10-15,18,25-26H,5-6,9,16-17,19H2,1H3,(H,31,34)(H,32,35)(H2,37,38,39)(H2,40,41,42)/t25-,26-/m0/s1
Synonyms:RU83876
Definition date:2003-06-20
Last modified:2020-06-17
Identifier:Nalpha-acetyl-N-[(3S)-1-(biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]-3,4-diphosphono-L-phenylalaninamide
878
878
Name:5-IODO-2-(OXALYL-AMINO)-BENZOIC ACID
Formula:C9 H6 I N O5
SMILES:Ic1cc(c(NC(=O)C(=O)O)cc1)C(=O)O
InChi:InChI=1S/C9H6INO5/c10-4-1-2-6(5(3-4)8(13)14)11-7(12)9(15)16/h1-3H,(H,11,12)(H,13,14)(H,15,16)
Synonyms:NOVO NORDISK A/S COMPOUND
Definition date:2000-02-02
Last modified:2020-06-17
Identifier:2-[(carboxycarbonyl)amino]-5-iodobenzoic acid
NJP
NJP
Name:5-hydroxy-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Formula:C21 H29 N7 O18 P3
SMILES:NC(=O)c1cc(O)c[n+](c1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
InChi:InChI=1S/C21H28N7O18P3/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(45-47(34,35)36)14(31)11(44-21)5-42-49(39,40)46-48(37,38)41-4-10-13(30)15(32)20(43-10)27-2-8(18(23)33)1-9(29)3-27/h1-3,6-7,10-11,13-16,20-21,30-32H,4-5H2,(H8-,22,23,24,25,29,33,34,35,36,37,38,39,40)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
Synonyms:5-hydroxy-NADP
Definition date:2010-02-12
Last modified:2020-06-17
Identifier:[[(2R,3S,4R,5R)-5-(3-aminocarbonyl-5-hydroxy-pyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate
87X
87X
Name:5-cyclohexylpentanoic acid
Formula:C11 H20 O2
SMILES:OC(=O)CCCCC1CCCCC1
InChi:InChI=1S/C11H20O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h10H,1-9H2,(H,12,13)
Synonyms:Cyclohexane-valeric acid
Definition date:2017-05-16
Last modified:2020-06-17
Release date:2017-12-06
Identifier:5-cyclohexylpentanoic acid
893
893
Name:5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPYRIDINE-2-CARBOXAMIDE
Formula:C18 H19 N3 O4
SMILES:O=C(c1nc(OCC)c(C#N)cc1)NCc2cc(OC)ccc2OC
InChi:InChI=1S/C18H19N3O4/c1-4-25-18-12(10-19)5-7-15(21-18)17(22)20-11-13-9-14(23-2)6-8-16(13)24-3/h5-9H,4,11H2,1-3H3,(H,20,22)
Synonyms:5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPICOLINAMIDE
Definition date:2006-06-09
Last modified:2020-06-17
Identifier:5-cyano-N-(2,5-dimethoxybenzyl)-6-ethoxypyridine-2-carboxamide
8A7
8A7
Name:(5R)-5-({4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl}methyl)-1,3-thiazolidine-2,4-dione
Formula:C24 H20 N2 O4 S2
SMILES:c5ccc(c4oc(C)c(CCOc2ccc(c1c2ccs1)CC3SC(=O)NC3=O)n4)cc5
InChi:InChI=1S/C24H20N2O4S2/c1-14-18(25-23(30-14)15-5-3-2-4-6-15)9-11-29-19-8-7-16(21-17(19)10-12-31-21)13-20-22(27)26-24(28)32-20/h2-8,10,12,20H,9,11,13H2,1H3,(H,26,27,28)
Synonyms:Edaglitazone
Definition date:2017-01-16
Last modified:2020-06-17
Release date:2018-01-17
Identifier:(5R)-5-({4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl}methyl)-1,3-thiazolidine-2,4-dione
NMN
NMN
Name:BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE
Formula:C11 H16 N2 O8 P
SMILES:O=C(c1ccc[n+](c1)C2OC(C(O)C2O)COP(=O)(O)O)N
InChi:InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/p+1/t7-,8-,9-,11-/m1/s1
Synonyms:NICOTINAMIDE MONONUCLEOTIDE
Definition date:2001-01-24
Last modified:2020-06-17
Identifier:3-carbamoyl-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridinium
8AC
8AC
Name:8-aminooctanoic acid
Formula:C8 H17 N O2
SMILES:O=C(O)CCCCCCCN
InChi:InChI=1S/C8H17NO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7,9H2,(H,10,11)
Synonyms:8-aminocaprylic acid
Definition date:2010-04-19
Last modified:2020-06-17
Identifier:8-aminooctanoic acid
NMY
NMY
Name:NEOMYCIN
Formula:C23 H46 N6 O13
SMILES:O(C2C(OC1OC(CN)C(O)C(O)C1N)C(N)CC(N)C2O)C4OC(C(OC3OC(CN)C(O)C(O)C3N)C4O)CO
InChi:InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1
Synonyms:MYCIFRADIN
Definition date:2007-07-25
Last modified:2020-06-17
Identifier:(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside
NMZ
NMZ
Name:(2S)-4-amino-N-{(1R,2S,3R,4R,5S)-5-amino-3-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy }-4-[(2,6-diamino-2,4,6-trideoxy-4-fluoro-alpha-D-galactopyranosyl)oxy]-2-hydroxycyclohexyl}-2-hydroxybutanamide
Formula:C27 H52 F N7 O14
SMILES:FC1C(O)C(N)C(OC1CN)OC4C(N)CC(NC(=O)C(O)CCN)C(O)C4OC3OC(C(OC2OC(CN)C(O)C(O)C2N)C3O)CO
InChi:InChI=1S/C27H52FN7O14/c28-13-10(4-30)44-25(14(33)18(13)40)47-21-7(32)3-8(35-24(43)9(37)1-2-29)16(38)23(21)49-27-20(42)22(12(6-36)46-27)48-26-15(34)19(41)17(39)11(5-31)45-26/h7-23,25-27,36-42H,1-6,29-34H2,(H,35,43)/t7-,8+,9-,10+,11-,12+,13-,14+,15+,16-,17+,18-,19+,20+,21+,22+,23+,25+,26+,27-/m0/s1
Synonyms:1-N-[(S)-4-Amino-2-hydroxybutanoyl]-4'-deoxy-4'-fluoro-4'-epineomycin
Definition date:2014-05-16
Last modified:2020-06-17
Release date:2015-01-07
Identifier:(2S)-4-amino-N-{(1R,2S,3R,4R,5S)-5-amino-3-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-4-[(2,6-diamino-2,4,6-trideoxy-4-fluoro-alpha-D-galactopyranosyl)oxy]-2-hydroxycyclohexyl}-2-hydroxybutanamide
0FU
0FU
Name:2,5,6-triaminopyrimidin-4-ol
Formula:C4 H7 N5 O
SMILES:n1c(N)c(N)c(O)nc1N
InChi:InChI=1S/C4H7N5O/c5-1-2(6)8-4(7)9-3(1)10/h5H2,(H5,6,7,8,9,10)
Synonyms:4-hydroxy-2,5,6-triaminopyrimidine
Definition date:2012-01-04
Last modified:2020-06-17
Identifier:2,5,6-triaminopyrimidin-4-ol
0FV
0FV
Name:(2Z)-2-fluoro-3,7-dimethylocta-2,6-dien-1-yl trihydrogen diphosphate
Formula:C10 H19 F O7 P2
SMILES:O=P(O)(O)OP(=O)(OCC(F)=C(/C)CCC=C(/C)C)O
InChi:InChI=1S/C10H19FO7P2/c1-8(2)5-4-6-9(3)10(11)7-17-20(15,16)18-19(12,13)14/h5H,4,6-7H2,1-3H3,(H,15,16)(H2,12,13,14)/b10-9-
Synonyms:2-fluorogeranyl diphosphate
Definition date:2012-01-04
Last modified:2020-06-17
Identifier:(2Z)-2-fluoro-3,7-dimethylocta-2,6-dien-1-yl trihydrogen diphosphate
0G4
0G4
Name:[[[[(2R,5S)-5-(4-azanyl-5-fluoranyl-2-oxidanylidene-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy -oxidanyl-phosphoryl]amino]phosphonic acid
Formula:C8 H14 F N4 O11 P3 S
SMILES:NC1=NC(=O)N(C=C1F)[CH]2CS[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)O2
InChi:InChI=1S/C8H14FN4O11P3S/c9-4-1-13(8(14)11-7(4)10)5-3-28-6(23-5)2-22-27(20,21)24-26(18,19)12-25(15,16)17/h1,5-6H,2-3H2,(H,20,21)(H2,10,11,14)(H4,12,15,16,17,18,19)/t5-,6+/m0/s1
Synonyms:dCTP analog
Definition date:2012-01-06
Last modified:2020-06-17
Release date:2014-08-27
Identifier:[[[[(2R,5S)-5-(4-azanyl-5-fluoranyl-2-oxidanylidene-pyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]amino]phosphonic acid
0HN
0HN
Name:1,3-benzodioxole-5-carboxylic acid
Formula:C8 H6 O4
SMILES:O=C(O)c1ccc2OCOc2c1
InChi:InChI=1S/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10)
Synonyms:benzo[d][1,3]dioxole-5-carboxylic acid
Definition date:2012-01-19
Last modified:2020-06-17
Release date:2013-02-08
Identifier:1,3-benzodioxole-5-carboxylic acid
0I5
0I5
Name:N-[(3S)-1-fluoro-2-oxo-5-phenylpentan-3-yl]-N~2~-(morpholin-4-ylcarbonyl)-L-leucinamide
Formula:C22 H32 F N3 O4
SMILES:O=C(NC(C(=O)NC(C(=O)CF)CCc1ccccc1)CC(C)C)N2CCOCC2
InChi:InChI=1S/C22H32FN3O4/c1-16(2)14-19(25-22(29)26-10-12-30-13-11-26)21(28)24-18(20(27)15-23)9-8-17-6-4-3-5-7-17/h3-7,16,18-19H,8-15H2,1-2H3,(H,24,28)(H,25,29)/t18-,19-/m0/s1
Synonyms:Morpholino-Leu-homoPhe-FMK
Definition date:2008-09-14
Last modified:2020-06-17
Identifier:N-[(3S)-1-fluoro-2-oxo-5-phenylpentan-3-yl]-N~2~-(morpholin-4-ylcarbonyl)-L-leucinamide
0IT
0IT
Name:amino({(4S)-4-[({(3S)-3-[(benzylsulfonyl)amino]-2-oxopiperidin-1-yl}acetyl)amino]-5-oxopentyl}amino)methaniminium
Formula:C20 H31 N6 O5 S
SMILES:O=C(NC(C=O)CCCNC(=[NH2+])N)CN2C(=O)C(NS(=O)(=O)Cc1ccccc1)CCC2
InChi:InChI=1S/C20H30N6O5S/c21-20(22)23-10-4-8-16(13-27)24-18(28)12-26-11-5-9-17(19(26)29)25-32(30,31)14-15-6-2-1-3-7-15/h1-3,6-7,13,16-17,25H,4-5,8-12,14H2,(H,24,28)(H4,21,22,23)/p+1/t16-,17-/m0/s1
Synonyms:CVS1578
Definition date:2008-12-11
Last modified:2020-06-17
Identifier:amino({(4S)-4-[({(3S)-3-[(benzylsulfonyl)amino]-2-oxopiperidin-1-yl}acetyl)amino]-5-oxopentyl}amino)methaniminium
0IU
0IU
Name:(2S)-2-[(2-amino-1,3-thiazol-4-yl)methyl]-N~1~-[(1S,2R,3R)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methylhexyl]-N~4~-[2-(d imethylamino)-2-oxoethyl]-N~4~-[(1S)-1-phenylethyl]butanediamide
Formula:C34 H53 N5 O5 S
SMILES:O=C(N(C)C)CN(C(=O)CC(C(=O)NC(CC1CCCCC1)C(O)C(O)CC(C)C)Cc2nc(sc2)N)C(c3ccccc3)C
InChi:InChI=1S/C34H53N5O5S/c1-22(2)16-29(40)32(43)28(17-24-12-8-6-9-13-24)37-33(44)26(18-27-21-45-34(35)36-27)19-30(41)39(20-31(42)38(4)5)23(3)25-14-10-7-11-15-25/h7,10-11,14-15,21-24,26,28-29,32,40,43H,6,8-9,12-13,16-20H2,1-5H3,(H2,35,36)(H,37,44)/t23-,26+,28-,29-,32+/m0/s1
Synonyms:P2-P3 butanediamide renin inhibitor (1)
Definition date:2008-11-12
Last modified:2020-06-17
Identifier:(2S)-2-[(2-amino-1,3-thiazol-4-yl)methyl]-N~1~-[(1S,2R,3R)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methylhexyl]-N~4~-[2-(dimethylamino)-2-oxoethyl]-N~4~-[(1S)-1-phenylethyl]butanediamide
0IW
0IW
Name:Nalpha-[(4-methylpiperazin-1-yl)carbonyl]-N-[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]-L-phenylalaninamide
Formula:C32 H40 N4 O4 S
SMILES:O=C(N1CCN(C)CC1)NC(C(=O)NC(CCc2ccccc2)CCS(=O)(=O)c3ccccc3)Cc4ccccc4
InChi:InChI=1S/C32H40N4O4S/c1-35-20-22-36(23-21-35)32(38)34-30(25-27-13-7-3-8-14-27)31(37)33-28(18-17-26-11-5-2-6-12-26)19-24-41(39,40)29-15-9-4-10-16-29/h2-16,28,30H,17-25H2,1H3,(H,33,37)(H,34,38)/t28-,30-/m0/s1
Synonyms:APC-3316, bound form
Definition date:2008-09-14
Last modified:2020-06-17
Identifier:Nalpha-[(4-methylpiperazin-1-yl)carbonyl]-N-[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]-L-phenylalaninamide
0JH
0JH
Name:tert-butyl (2S)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanopropanoate
Formula:C24 H29 N5 O3
SMILES:O=C(OC(C)(C)C)C(C#N)Cc2c(c1c(ncnc1n2CCCO)N)c3ccc(cc3)C
InChi:InChI=1S/C24H29N5O3/c1-15-6-8-16(9-7-15)19-18(12-17(13-25)23(31)32-24(2,3)4)29(10-5-11-30)22-20(19)21(26)27-14-28-22/h6-9,14,17,30H,5,10-12H2,1-4H3,(H2,26,27,28)/t17-/m0/s1
Synonyms:(E)-tert-butyl 3-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-cyanoacrylate, bound form
Definition date:2012-01-23
Last modified:2020-06-17
Identifier:tert-butyl (2S)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanopropanoate
0JM
0JM
Name:(2S,5R,6R,7R)-6-{[(2R)-2-carboxy-2-phenylacetyl]amino}-7-hydroxy-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carbo xylic acid
Formula:C17 H20 N2 O6 S
SMILES:O=C(O)C(c1ccccc1)C(=O)NC3C(O)N2C(C(=O)O)C(SC23)(C)C
InChi:InChI=1S/C17H20N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,13-14,21H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/t9-,10-,11+,13-,14-/m1/s1
Synonyms:Carbenicillin
Definition date:2012-08-13
Last modified:2020-06-17
Release date:2012-12-14
Identifier:(2S,5R,6R,7R)-6-{[(2R)-2-carboxy-2-phenylacetyl]amino}-7-hydroxy-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
0KZ
0KZ
Name:[(1R,2S,4S,5S)-2-hydroxy-4-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)bicyclo[3.1.0]hex-1-yl]methyl dihydrogen phosphate
Formula:C12 H17 N2 O7 P
SMILES:O=P(O)(O)OCC32C(C(N1C=C(C(=O)NC1=O)C)CC2O)C3
InChi:InChI=1S/C12H17N2O7P/c1-6-4-14(11(17)13-10(6)16)8-2-9(15)12(3-7(8)12)5-21-22(18,19)20/h4,7-9,15H,2-3,5H2,1H3,(H,13,16,17)(H2,18,19,20)/t7-,8+,9+,12+/m1/s1
Synonyms:2'-exo-methanocarba-thymidine monophosphate
Definition date:2012-02-07
Last modified:2020-06-17
Identifier:[(1R,2S,4S,5S)-2-hydroxy-4-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)bicyclo[3.1.0]hex-1-yl]methyl dihydrogen phosphate
0L1
0L1
Name:hexanedioic acid
Formula:C6 H10 O4
SMILES:O=C(O)CCCCC(=O)O
InChi:InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)
Synonyms:Adipic acid
Definition date:2012-02-08
Last modified:2020-06-17
Identifier:hexanedioic acid
0LA
0LA
Name:(2S)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid
Formula:C15 H12 Cl N O2
SMILES:O=C(O)C(c3ccc2c1cc(Cl)ccc1nc2c3)C
InChi:InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)/t8-/m0/s1
Synonyms:(S)-carprofen
Definition date:2012-02-13
Last modified:2020-06-17
Release date:2013-01-18
Identifier:(2S)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid

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