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B4Q
B4Q
Name:2-(1~{H}-benzimidazol-2-yl)-~{N}-[[4-(2-ethylphenyl)-3-methyl-phenyl]methyl]ethanamine
Formula:C25 H27 N3
SMILES:CCc1ccccc1c2ccc(CNCCc3[nH]c4ccccc4n3)cc2C
InChi:InChI=1S/C25H27N3/c1-3-20-8-4-5-9-22(20)21-13-12-19(16-18(21)2)17-26-15-14-25-27-23-10-6-7-11-24(23)28-25/h4-13,16,26H,3,14-15,17H2,1-2H3,(H,27,28)
Synonyms:CAM4739
Definition date:2017-09-09
Last modified:2021-03-01
Release date:2018-02-28
Identifier:2-(1~{H}-benzimidazol-2-yl)-~{N}-[[4-(2-ethylphenyl)-3-methyl-phenyl]methyl]ethanamine
16N
16N
Name:2,3-dihydro-1H-indene
Formula:C9 H10
SMILES:c1cccc2c1CCC2
InChi:InChI=1S/C9H10/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-5H,3,6-7H2
Synonyms:indan
Definition date:2012-10-22
Last modified:2021-03-01
Release date:2013-10-30
Identifier:2,3-dihydro-1H-indene
16R
16R
Name:(methylsulfanyl)benzene
Formula:C7 H8 S
SMILES:CSc1ccccc1
InChi:InChI=1S/C7H8S/c1-8-7-5-3-2-4-6-7/h2-6H,1H3
Synonyms:methyl phenyl sulfide
Definition date:2012-10-22
Last modified:2021-03-01
Release date:2013-10-30
Identifier:(methylsulfanyl)benzene
16Z
16Z
Name:(2S,3S,4R,5S)-2-(4-methoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol
Formula:C13 H19 N O3
SMILES:OC2C(c1ccc(OC)cc1)N(C)C(C)C2O
InChi:InChI=1S/C13H19NO3/c1-8-12(15)13(16)11(14(8)2)9-4-6-10(17-3)7-5-9/h4-8,11-13,15-16H,1-3H3/t8-,11-,12+,13-/m0/s1
Synonyms:4-epi-(+)-Codonopsinine
Definition date:2013-03-08
Last modified:2021-03-01
Release date:2013-09-18
Identifier:(2S,3S,4R,5S)-2-(4-methoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol
173
173
Name:BENZOYL-FORMIC ACID
Formula:C8 H6 O3
SMILES:O=C(C(=O)O)c1ccccc1
InChi:InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)
Synonyms:OXO(PHENYL)ACETIC ACID
Definition date:2004-04-09
Last modified:2021-03-01
Identifier:oxo(phenyl)acetic acid
B5L
B5L
Name:N~1~,N~1~,N~1~-tris(3-azaniumylpropyl)butane-1,4-diaminium
Formula:C13 H38 N5
SMILES:C([N+](CCC[NH3+])(CCC[NH3+])CCC[NH3+])CCC[NH3+]
InChi:InChI=1S/C13H34N5/c14-6-1-2-10-18(11-3-7-15,12-4-8-16)13-5-9-17/h1-17H2/q+1/p+4
Synonyms:N4-bis(aminopropyl)spermidine
Definition date:2019-01-16
Last modified:2021-03-01
Release date:2019-06-26
Identifier:N~1~,N~1~,N~1~-tris(3-azaniumylpropyl)butane-1,4-diaminium
17S
17S
Name:N-({(2E)-2-[(4-methoxyphenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucopyranosylamine
Formula:C15 H21 N3 O6 S
SMILES:S=C(NC1OC(C(O)C(O)C1O)CO)N/N=C/c2ccc(OC)cc2
InChi:InChI=1S/C15H21N3O6S/c1-23-9-4-2-8(3-5-9)6-16-18-15(25)17-14-13(22)12(21)11(20)10(7-19)24-14/h2-6,10-14,19-22H,7H2,1H3,(H2,17,18,25)/b16-6+/t10-,11-,12+,13-,14-/m1/s1
Synonyms:4-methoxybenzaldehyde-4-(beta-D-glucopyranosyl) thiosemicarbazone
Definition date:2010-05-03
Last modified:2021-03-01
Identifier:N-{[(2E)-2-(4-methoxybenzylidene)hydrazinyl]carbothioyl}-beta-D-glucopyranosylamine
B65
B65
Name:(1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid
Formula:C16 H19 O7 P S
SMILES:O=S(=O)(O)C(P(=O)(O)O)CCCc2cc(Oc1ccccc1)ccc2
InChi:InChI=1S/C16H19O7PS/c17-24(18,19)16(25(20,21)22)11-5-7-13-6-4-10-15(12-13)23-14-8-2-1-3-9-14/h1-4,6,8-10,12,16H,5,7,11H2,(H2,17,18,19)(H,20,21,22)/t16-/m1/s1
Synonyms:BPH-652
Definition date:2007-11-14
Last modified:2021-03-01
Identifier:(1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid
180
180
Name:2-(S)-[N-(3-PYRIDYLSULFONYL)AMINO]-3-[[2-CARBONYL-5-[2-(PIPERIDIN-4-YL)ETHYL]-THIENO[2,3-B]THIOPHENEYL]AMINO]-PROPIONIC ACID
Formula:C22 H26 N4 O5 S3
SMILES:O=S(=O)(c1cccnc1)NC(C(=O)O)CNC(=O)c2sc3sc(cc3c2)CCC4CCNCC4
InChi:InChI=1S/C22H26N4O5S3/c27-20(25-13-18(21(28)29)26-34(30,31)17-2-1-7-24-12-17)19-11-15-10-16(32-22(15)33-19)4-3-14-5-8-23-9-6-14/h1-2,7,10-12,14,18,23,26H,3-6,8-9,13H2,(H,25,27)(H,28,29)/t18-/m1/s1
Synonyms:MERCK L739758
Definition date:2004-07-20
Last modified:2021-03-01
Identifier:3-({[5-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-2-yl]carbonyl}amino)-N-(pyridin-3-ylsulfonyl)-D-alanine
184
184
Name:6-[HYDROXY-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTALEN-2-YL)-METHYL]-NAPHTALENE-2-CARBOXYLIC ACID
Formula:C26 H28 O3
SMILES:O=C(O)c2ccc1cc(ccc1c2)C(O)c3ccc4c(c3)C(CCC4(C)C)(C)C
InChi:InChI=1S/C26H28O3/c1-25(2)11-12-26(3,4)22-15-19(9-10-21(22)25)23(27)18-7-5-17-14-20(24(28)29)8-6-16(17)13-18/h5-10,13-15,23,27H,11-12H2,1-4H3,(H,28,29)/t23-/m0/s1
Synonyms:BMS184394
Definition date:2000-08-08
Last modified:2021-03-01
Identifier:6-[(S)-hydroxy(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]naphthalene-2-carboxylic acid
18S
18S
Name:N-({(2E)-2-[(4-methylphenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucopyranosylamine
Formula:C15 H21 N3 O5 S
SMILES:S=C(NC1OC(C(O)C(O)C1O)CO)N/N=C/c2ccc(cc2)C
InChi:InChI=1S/C15H21N3O5S/c1-8-2-4-9(5-3-8)6-16-18-15(24)17-14-13(22)12(21)11(20)10(7-19)23-14/h2-6,10-14,19-22H,7H2,1H3,(H2,17,18,24)/b16-6+/t10-,11-,12+,13-,14-/m1/s1
Synonyms:4-methylbenzaldehyde-4-(beta-D-glucopyranosyl) thiosemicarbazone
Definition date:2010-05-03
Last modified:2021-03-01
Identifier:N-{[(2E)-2-(4-methylbenzylidene)hydrazinyl]carbothioyl}-beta-D-glucopyranosylamine
B7A
B7A
Name:2'-deoxy-5-formyluridine 5'-(tetrahydrogen triphosphate)
Formula:C10 H15 N2 O15 P3
SMILES:C2(COP(=O)(O)OP(O)(OP(=O)(O)O)=O)C(CC(N1C(NC(C(C=O)=C1)=O)=O)O2)O
InChi:InChI=1S/C10H15N2O15P3/c13-3-5-2-12(10(16)11-9(5)15)8-1-6(14)7(25-8)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h2-3,6-8,14H,1,4H2,(H,20,21)(H,22,23)(H,11,15,16)(H2,17,18,19)/t6-,7+,8+/m0/s1
Synonyms:5-FodUTP
Definition date:2017-08-03
Last modified:2021-03-01
Release date:2017-09-13
Identifier:2'-deoxy-5-formyluridine 5'-(tetrahydrogen triphosphate)
006
006
Name:(4R)-3-[(2S,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Formula:C35 H41 N3 O6 S
SMILES:O=C(NC2c1ccccc1CC2O)C5N(C(=O)C(O)C(NC(=O)COc3c(cccc3C)C)Cc4ccccc4)CSC5(C)C
InChi:InChI=1S/C35H41N3O6S/c1-21-11-10-12-22(2)31(21)44-19-28(40)36-26(17-23-13-6-5-7-14-23)30(41)34(43)38-20-45-35(3,4)32(38)33(42)37-29-25-16-9-8-15-24(25)18-27(29)39/h5-16,26-27,29-30,32,39,41H,17-20H2,1-4H3,(H,36,40)(H,37,42)/t26-,27+,29-,30-,32+/m0/s1
Synonyms:KNI-10006
Definition date:2008-07-03
Last modified:2021-03-01
Identifier:(4R)-3-[(2S,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
B7J
B7J
Name:2'-deoxy-5-formylcytidine 5'-(tetrahydrogen triphosphate)
Formula:C10 H16 N3 O14 P3
SMILES:C2(COP(=O)(O)OP(O)(OP(O)(O)=O)=O)C(CC(N1C(N=C(C(C=O)=C1)N)=O)O2)O
InChi:InChI=1S/C10H16N3O14P3/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(25-8)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h2-3,6-8,15H,1,4H2,(H,20,21)(H,22,23)(H2,11,12,16)(H2,17,18,19)/t6-,7+,8+/m0/s1
Synonyms:5-FodCTP
Definition date:2017-08-03
Last modified:2021-03-01
Release date:2017-09-13
Identifier:2'-deoxy-5-formylcytidine 5'-(tetrahydrogen triphosphate)
B7P
B7P
Name:2'-deoxy-5-fluorouridine 5'-(tetrahydrogen triphosphate)
Formula:C9 H14 F N2 O14 P3
SMILES:C1=C(F)C(=O)NC(N1C2CC(O)C(O2)COP(=O)(O)OP(O)(OP(=O)(O)O)=O)=O
InChi:InChI=1S/C9H14FN2O14P3/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h2,5-7,13H,1,3H2,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1
Synonyms:5-FdUTP
Definition date:2017-08-03
Last modified:2021-03-01
Release date:2017-09-13
Identifier:2'-deoxy-5-fluorouridine 5'-(tetrahydrogen triphosphate)
B81
B81
Name:(3alpha,8alpha,17beta)-androst-5-ene-3,17-diol
Formula:C19 H30 O2
SMILES:OC4CCC1(C(=CCC2C1CCC3(C2CCC3O)C)C4)C
InChi:InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-17,20-21H,4-11H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1
Synonyms:5-Androstenediol
Definition date:2009-07-29
Last modified:2021-03-01
Identifier:(3alpha,8alpha,17beta)-androst-5-ene-3,17-diol
B82
B82
Name:2-({[4-bromo-3-(diethylsulfamoyl)phenyl]carbonyl}amino)benzoic acid
Formula:C18 H19 Br N2 O5 S
SMILES:CCN(CC)[S](=O)(=O)c1cc(ccc1Br)C(=O)Nc2ccccc2C(O)=O
InChi:InChI=1S/C18H19BrN2O5S/c1-3-21(4-2)27(25,26)16-11-12(9-10-14(16)19)17(22)20-15-8-6-5-7-13(15)18(23)24/h5-11H,3-4H2,1-2H3,(H,20,22)(H,23,24)
Synonyms:2-({4-bromo-3-[(diethylamino)sulfonyl]benzoyl}amino)benzoic acid
Definition date:2009-08-10
Last modified:2021-03-01
Identifier:2-[[4-bromo-3-(diethylsulfamoyl)phenyl]carbonylamino]benzoic acid
B89
B89
Name:(5S)-2-[(1E)-N-{[(2E)-3-chloroprop-2-en-1-yl]oxy}propanimidoyl]-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)cyclohex-2-en-1-one
Formula:C17 H24 Cl N O4
SMILES:Cl[C@H]=CCON=C(C=2C(=O)CC(C1CCOCC1)CC=2O)CC
InChi:InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3/b6-3+,19-14+/t13-/m0/s1
Synonyms:tepraloxydim
Definition date:2009-10-19
Last modified:2021-03-01
Identifier:(5S)-2-[(1E)-N-{[(2E)-3-chloroprop-2-en-1-yl]oxy}propanimidoyl]-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)cyclohex-2-en-1-one
B8L
B8L
Name:3-[(3-SEC-BUTYL-4-HYDROXYBENZOYL)AMINO]AZEPAN-4-YL 4-(2-HYDROXY-5-METHOXYBENZOYL)BENZOATE
Formula:C32 H36 N2 O7
SMILES:O=C(c1cc(OC)ccc1O)c2ccc(cc2)C(=O)OC4CCCNCC4NC(=O)c3ccc(O)c(c3)C(C)CC
InChi:InChI=1S/C32H36N2O7/c1-4-19(2)24-16-22(11-13-27(24)35)31(38)34-26-18-33-15-5-6-29(26)41-32(39)21-9-7-20(8-10-21)30(37)25-17-23(40-3)12-14-28(25)36/h7-14,16-17,19,26,29,33,35-36H,4-6,15,18H2,1-3H3,(H,34,38)/t19-,26+,29+/m0/s1
Synonyms:BALANOL ANALOG 8
Definition date:2003-12-03
Last modified:2021-03-01
Identifier:(3R,4R)-3-[({4-hydroxy-3-[(1S)-1-methylpropyl]phenyl}carbonyl)amino]azepan-4-yl 4-[(2-hydroxy-5-methoxyphenyl)carbonyl]benzoate
01K
01K
Name:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R,20R)-20-carbamoyl-3-hydroxy-2,2-dimethyl-4,8,14,22-tetraoxo-12-thia-5,9,15,21-tetraazatricos-1-yl dihydrogen diphosphate
Formula:C31 H53 N10 O19 P3 S
SMILES:O=C(N)C(NC(=O)C)CCCCNC(=O)CSCCNC(=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/C31H53N10O19P3S/c1-17(42)40-18(27(33)47)6-4-5-8-34-21(44)13-64-11-10-35-20(43)7-9-36-29(48)25(46)31(2,3)14-57-63(54,55)60-62(52,53)56-12-19-24(59-61(49,50)51)23(45)30(58-19)41-16-39-22-26(32)37-15-38-28(22)41/h15-16,18-19,23-25,30,45-46H,4-14H2,1-3H3,(H2,33,47)(H,34,44)(H,35,43)(H,36,48)(H,40,42)(H,52,53)(H,54,55)(H2,32,37,38)(H2,49,50,51)/t18-,19-,23-,24-,25+,30-/m1/s1
Synonyms:Lysine-COENZYME A derivative
Definition date:2007-12-13
Last modified:2021-03-01
Identifier:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R,20R)-20-carbamoyl-3-hydroxy-2,2-dimethyl-4,8,14,22-tetraoxo-12-thia-5,9,15,21-tetraazatricos-1-yl dihydrogen diphosphate
02L
02L
Name:N-(2,2-dimethylpropyl)-L-asparagine
Formula:C9 H18 N2 O3
SMILES:O=C(NCC(C)(C)C)CC(N)C(=O)O
InChi:InChI=1S/C9H18N2O3/c1-9(2,3)5-11-7(12)4-6(10)8(13)14/h6H,4-5,10H2,1-3H3,(H,11,12)(H,13,14)/t6-/m0/s1
Synonyms:N-beta-neopentyl asparagine
Definition date:2011-06-17
Last modified:2021-03-01
Identifier:N-(2,2-dimethylpropyl)-L-asparagine
039
039
Name:2-((9H-PURIN-6-YLTHIO)METHYL)-5-CHLORO-3-(2-METHOXYPHENYL)QUINAZOLIN-4(3H)-ONE
Formula:C21 H15 Cl N6 O2 S
SMILES:Clc2cccc3N=C(N(c1ccccc1OC)C(=O)c23)CSc5ncnc4c5ncn4
InChi:InChI=1S/C21H15ClN6O2S/c1-30-15-8-3-2-7-14(15)28-16(27-13-6-4-5-12(22)17(13)21(28)29)9-31-20-18-19(24-10-23-18)25-11-26-20/h2-8,10-11H,9H2,1H3,(H,23,24,25,26)
Synonyms:PIK-39
Definition date:2006-03-16
Last modified:2021-03-01
Identifier:5-chloro-3-(2-methoxyphenyl)-2-[(9H-purin-6-ylsulfanyl)methyl]quinazolin-4(3H)-one
03G
03G
Name:N-(4-chlorophenyl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)ethanediamide
Formula:C17 H24 Cl N3 O2
SMILES:Clc1ccc(cc1)NC(=O)C(=O)NC2CC(NC(C)(C)C2)(C)C
InChi:InChI=1S/C17H24ClN3O2/c1-16(2)9-13(10-17(3,4)21-16)20-15(23)14(22)19-12-7-5-11(18)6-8-12/h5-8,13,21H,9-10H2,1-4H3,(H,19,22)(H,20,23)
Synonyms:NBD-556
Definition date:2011-08-24
Last modified:2021-03-01
Identifier:N-(4-chlorophenyl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)ethanediamide
03H
03H
Name:(2S)-2-chloro-4-methylpentanoic acid
Formula:C6 H11 Cl O2
SMILES:ClC(C(=O)O)CC(C)C
InChi:InChI=1S/C6H11ClO2/c1-4(2)3-5(7)6(8)9/h4-5H,3H2,1-2H3,(H,8,9)/t5-/m0/s1
Synonyms:(S)-alpha-chloroisocaproate
Definition date:2011-09-28
Last modified:2021-03-01
Release date:2012-09-28
Identifier:(2S)-2-chloro-4-methylpentanoic acid
03P
03P
Name:N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-3-hydroxy-3-methylbutanamide
Formula:C26 H25 Cl F3 N5 O3
SMILES:FC(F)(F)c4cc(Oc1ccc(cc1Cl)Nc2ncnc3c2n(cc3)CCNC(=O)CC(O)(C)C)ccc4
InChi:InChI=1S/C26H25ClF3N5O3/c1-25(2,37)14-22(36)31-9-11-35-10-8-20-23(35)24(33-15-32-20)34-17-6-7-21(19(27)13-17)38-18-5-3-4-16(12-18)26(28,29)30/h3-8,10,12-13,15,37H,9,11,14H2,1-2H3,(H,31,36)(H,32,33,34)
Synonyms:TAK-285
Definition date:2010-11-30
Last modified:2021-03-01
Identifier:N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-3-hydroxy-3-methylbutanamide

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