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3HC

3HC
Name:	3-HYDROXYBUTANOYL-COENZYME A
Formula:	C25 H42 N7 O18 P3 S
SMILES:	O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)CC(O)C
InChi:	InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14+,18+,19+,20-,24+/m0/s1
Synonyms:	3-HYDROXYBUTYRYL-COENZYME A
Definition date:	2000-05-31
Last modified:	2020-06-17
Identifier:	S-{(9R,13S,15R)-17-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl} (3S)-3-hydroxybutanethioate (non-preferred name)

3HM

3HM
Name:	5-hydroxy-6-methylpyridine-3-carboxylic acid
Formula:	C7 H7 N O3
SMILES:	O=C(O)c1cnc(c(O)c1)C
InChi:	InChI=1S/C7H7NO3/c1-4-6(9)2-5(3-8-4)7(10)11/h2-3,9H,1H3,(H,10,11)
Synonyms:	2-methyl-3-hydroxypyridine-5-carboxylic acid
Definition date:	2009-03-25
Last modified:	2020-06-17
Identifier:	5-hydroxy-6-methylpyridine-3-carboxylic acid

KV4

KV4
Name:	5'-S-(4-{[(4'-chloro[1,1'-biphenyl]-4-yl)methyl]amino}butyl)-5'-thioadenosine
Formula:	C27 H31 Cl N6 O3 S
SMILES:	C1(OC(C(C1O)O)n3c2ncnc(c2nc3)N)CSCCCCNCc4ccc(cc4)c5ccc(cc5)Cl
InChi:	InChI=1S/C27H31ClN6O3S/c28-20-9-7-19(8-10-20)18-5-3-17(4-6-18)13-30-11-1-2-12-38-14-21-23(35)24(36)27(37-21)34-16-33-22-25(29)31-15-32-26(22)34/h3-10,15-16,21,23-24,27,30,35-36H,1-2,11-14H2,(H2,29,31,32)/t21-,23-,24-,27-/m1/s1
Synonyms:	SGC8158
Definition date:	2019-01-18
Last modified:	2020-06-17
Release date:	2019-01-30
Identifier:	5'-S-(4-{[(4'-chloro[1,1'-biphenyl]-4-yl)methyl]amino}butyl)-5'-thioadenosine

3J8

3J8
Name:	5-methylphenazin-1(5H)-one
Formula:	C13 H10 N2 O
SMILES:	O=C3C2=Nc1c(cccc1)N(C2=CC=C3)C
InChi:	InChI=1S/C13H10N2O/c1-15-10-6-3-2-5-9(10)14-13-11(15)7-4-8-12(13)16/h2-8H,1H3
Synonyms:	Pyocyanin
Definition date:	2009-09-25
Last modified:	2020-06-17
Identifier:	5-methylphenazin-1(5H)-one

3JD

3JD
Name:	2-{4-[(3S)-piperidin-3-yl]phenyl}-2H-indazole-7-carboxamide
Formula:	C19 H20 N4 O
SMILES:	O=C(c1cccc2cn(nc12)c3ccc(cc3)C4CCCNC4)N
InChi:	InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1
Synonyms:	Niraparib
Definition date:	2014-08-26
Last modified:	2020-06-17
Release date:	2015-09-09
Identifier:	2-{4-[(3S)-piperidin-3-yl]phenyl}-2H-indazole-7-carboxamide

3JL

3JL
Name:	3-(3-carboxypropyl)benzene-1,2-dicarboxylic acid
Formula:	C12 H12 O6
SMILES:	O=C(O)c1cccc(c1C(=O)O)CCCC(=O)O
InChi:	InChI=1S/C12H12O6/c13-9(14)6-2-4-7-3-1-5-8(11(15)16)10(7)12(17)18/h1,3,5H,2,4,6H2,(H,13,14)(H,15,16)(H,17,18)
Synonyms:	3-carboxypropyl-phthalic acid
Definition date:	2014-08-27
Last modified:	2020-06-17
Release date:	2014-12-10
Identifier:	3-(3-carboxypropyl)benzene-1,2-dicarboxylic acid

3JM

3JM
Name:	3-(2-carboxyethyl)benzene-1,2-dicarboxylic acid
Formula:	C11 H10 O6
SMILES:	O=C(O)c1cccc(c1C(=O)O)CCC(=O)O
InChi:	InChI=1S/C11H10O6/c12-8(13)5-4-6-2-1-3-7(10(14)15)9(6)11(16)17/h1-3H,4-5H2,(H,12,13)(H,14,15)(H,16,17)
Synonyms:	3-carboxy-ethyl-phthalic acid
Definition date:	2014-08-27
Last modified:	2020-06-17
Release date:	2014-12-10
Identifier:	3-(2-carboxyethyl)benzene-1,2-dicarboxylic acid

3K8

3K8
Name:	(14aR)-2,3,6-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-dibenzo[f,h]pyrido[1,2-b]isoquinoline
Formula:	C24 H27 N O3
SMILES:	O(c2ccc1c5c(c3c(c1c2)cc(OC)c(OC)c3)CC4N(CCCC4)C5)C
InChi:	InChI=1S/C24H27NO3/c1-26-16-7-8-17-19(11-16)21-13-24(28-3)23(27-2)12-20(21)18-10-15-6-4-5-9-25(15)14-22(17)18/h7-8,11-13,15H,4-6,9-10,14H2,1-3H3/t15-/m1/s1
Synonyms:	Cryptopleurine
Definition date:	2014-09-01
Last modified:	2020-06-17
Release date:	2014-10-22
Identifier:	(14aR)-2,3,6-trimethoxy-11,12,13,14,14a,15-hexahydro-9H-dibenzo[f,h]pyrido[1,2-b]isoquinoline

3KA

3KA
Name:	1-(2-deoxy-5-O-phosphono-beta-L-erythro-pentofuranosyl)pyrimidine-2,4(1H,3H)-dione
Formula:	C9 H13 N2 O8 P
SMILES:	O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)CC2O
InChi:	InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m1/s1
Synonyms:	L-2'-DEOXYURIDINE-5'-MONOPHOSPHATE
Definition date:	2014-09-03
Last modified:	2020-06-17
Release date:	2015-05-06
Identifier:	1-(2-deoxy-5-O-phosphono-beta-L-erythro-pentofuranosyl)pyrimidine-2,4(1H,3H)-dione

3KE

3KE
Name:	4-{[({3-[2-(4-methoxybenzyl)-2H-tetrazol-5-yl]phenyl}carbonyl)amino]methyl}benzoic acid
Formula:	C24 H21 N5 O4
SMILES:	O=C(O)c1ccc(cc1)CNC(=O)c4cccc(c2nn(nn2)Cc3ccc(OC)cc3)c4
InChi:	InChI=1S/C24H21N5O4/c1-33-21-11-7-17(8-12-21)15-29-27-22(26-28-29)19-3-2-4-20(13-19)23(30)25-14-16-5-9-18(10-6-16)24(31)32/h2-13H,14-15H2,1H3,(H,25,30)(H,31,32)
Synonyms:	4-((3-(2-(4-methoxybenzyl)-2H-tetrazol-5-yl)benzamido)methyl)benzoic acid
Definition date:	2009-10-29
Last modified:	2020-06-17
Identifier:	4-{[({3-[2-(4-methoxybenzyl)-2H-tetrazol-5-yl]phenyl}carbonyl)amino]methyl}benzoic acid

Q82

Q82
Name:	{[4-R(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BIS(HYDROXY)-1,3-BIS(4-HYDROXYMETHYL)METHYL]-4,7-BIS(PHENYLMETHYL) -2H-1,3-DIAZEPIN-2-YLIDENE]CYANAMIDE}
Formula:	C36 H38 N4 O4
SMILES:	N#CN=C1N(C(C(O)C(O)C(N1Cc2ccc(cc2)CO)Cc3ccccc3)Cc4ccccc4)Cc5ccc(cc5)CO
InChi:	InChI=1S/C36H38N4O4/c37-25-38-36-39(21-28-11-15-30(23-41)16-12-28)32(19-26-7-3-1-4-8-26)34(43)35(44)33(20-27-9-5-2-6-10-27)40(36)22-29-13-17-31(24-42)18-14-29/h1-18,32-35,41-44H,19-24H2/t32-,33-,34+,35+/m1/s1
Synonyms:	Q8261
Definition date:	1999-07-08
Last modified:	2020-06-17
Identifier:	{(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-ylidene}cyanamide

Q86

Q86
Name:	4-phenyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
Formula:	C12 H13 N3 O
SMILES:	O=C(CCc1ccccc1)Cn2ncnc2
InChi:	InChI=1S/C12H13N3O/c16-12(8-15-10-13-9-14-15)7-6-11-4-2-1-3-5-11/h1-5,9-10H,6-8H2
Synonyms:	4-Phenyl-1-(1H-1,2,4-triazol-1-yl)-2-butanone
Definition date:	2009-10-06
Last modified:	2020-06-17
Identifier:	4-phenyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one

Q88

Q88
Name:	9H-purine-6,8-diamine
Formula:	C5 H6 N6
SMILES:	n1c(c2nc(N)nc2nc1)N
InChi:	InChI=1S/C5H6N6/c6-3-2-4(9-1-8-3)11-5(7)10-2/h1H,(H5,6,7,8,9,10,11)
Synonyms:	8-aminoadenine
Definition date:	2010-04-21
Last modified:	2020-06-17
Identifier:	9H-purine-6,8-diamine

3LR

3LR
Name:	3,6-dideoxy-L-arabino-hexonic acid
Formula:	C6 H12 O5
SMILES:	O=C(O)C(O)CC(O)C(O)C
InChi:	InChI=1S/C6H12O5/c1-3(7)4(8)2-5(9)6(10)11/h3-5,7-9H,2H2,1H3,(H,10,11)/t3-,4+,5+/m0/s1
Synonyms:	3-deoxy-L-rhamnonic acid
Definition date:	2008-05-01
Last modified:	2020-06-17
Identifier:	3,6-dideoxy-L-arabino-hexonic acid

Q9C

Q9C
Name:	N-{4-[(3-aminopropyl)amino]butyl}acetamide
Formula:	C9 H21 N3 O
SMILES:	O=C(NCCCCNCCCN)C
InChi:	InChI=1S/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13)
Synonyms:	N8-acetylspermidine
Definition date:	2011-02-16
Last modified:	2020-06-17
Identifier:	N-{4-[(3-aminopropyl)amino]butyl}acetamide

3M0

3M0
Name:	2-azanyl-3-methyl-benzoic acid
Formula:	C8 H9 N O2
SMILES:	O=C(O)c1cccc(c1N)C
InChi:	InChI=1S/C8H9NO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)
Synonyms:	3-methylanthranilate
Definition date:	2014-02-06
Last modified:	2020-06-17
Release date:	2014-04-23
Identifier:	2-amino-3-methylbenzoic acid

3MI

3MI
Name:	2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid
Formula:	C14 H7 Cl2 N O3
SMILES:	O=C(O)c1ccc2nc(oc2c1)c3cc(Cl)cc(Cl)c3
InChi:	InChI=1S/C14H7Cl2NO3/c15-9-3-8(4-10(16)6-9)13-17-11-2-1-7(14(18)19)5-12(11)20-13/h1-6H,(H,18,19)
Synonyms:	Tafamidis
Definition date:	2010-04-20
Last modified:	2020-06-17
Identifier:	2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylic acid

3MO

3MO
Name:	3-METHYL-1,3-OXAZOLIDIN-2-ONE
Formula:	C4 H7 N O2
SMILES:	O=C1OCCN1C
InChi:	InChI=1S/C4H7NO2/c1-5-2-3-7-4(5)6/h2-3H2,1H3
Synonyms:	3-METHYL-2-OXAZOLIDINONE
Definition date:	2006-07-21
Last modified:	2020-06-17
Identifier:	3-methyl-1,3-oxazolidin-2-one

3MS

3MS
Name:	N-{3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,2-dihydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7 -yl}methanesulfonamide
Formula:	C20 H23 N5 O6 S2
SMILES:	O=S(=O)(Nc1ccc2N=C(NS(=O)(=O)c2c1)C4=C(O)c3cccn3N(C4=O)CCC(C)C)C
InChi:	InChI=1S/C20H23N5O6S2/c1-12(2)8-10-25-20(27)17(18(26)15-5-4-9-24(15)25)19-21-14-7-6-13(22-32(3,28)29)11-16(14)33(30,31)23-19/h4-7,9,11-12,22,26H,8,10H2,1-3H3,(H,21,23)
Synonyms:	N-{3-[4-Hydroxy-1-(3-methyl-butyl)-2-oxo-1,2-dihydro-pyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxo-1,2-dihydro-1lambda6-benzo [1,2,4]thiadiazin-7-yl}-methanesulfonamide
Definition date:	2008-04-01
Last modified:	2020-06-17
Identifier:	N-{3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,2-dihydropyrrolo[1,2-b]pyridazin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide

QAQ

QAQ
Name:	[(4-{2-[(3-hydroxyphenyl)amino]-1H-benzimidazol-1-yl}-1,3,5-triazin-2-yl)amino]acetonitrile
Formula:	C18 H14 N8 O
SMILES:	N#CCNc1ncnc(n1)n3c4ccccc4nc3Nc2cccc(O)c2
InChi:	InChI=1S/C18H14N8O/c19-8-9-20-16-21-11-22-17(25-16)26-15-7-2-1-6-14(15)24-18(26)23-12-4-3-5-13(27)10-12/h1-7,10-11,27H,9H2,(H,23,24)(H,20,21,22,25)
Synonyms:	2-(4-(2-(3-hydroxyphenylamino)-1H-benzo[d]imidazol-1-yl)-1,3,5-triazin-2-ylamino)acetonitrile
Definition date:	2011-01-13
Last modified:	2020-06-17
Identifier:	[(4-{2-[(3-hydroxyphenyl)amino]-1H-benzimidazol-1-yl}-1,3,5-triazin-2-yl)amino]acetonitrile

QAR

QAR
Name:	1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(1H-pyrazol-3-yl)-1H-benzimidazol-2-amine
Formula:	C14 H13 N9
SMILES:	n1c(nc(nc1n2c4ccccc4nc2Nc3nncc3)N)C
InChi:	InChI=1S/C14H13N9/c1-8-17-12(15)21-13(18-8)23-10-5-3-2-4-9(10)19-14(23)20-11-6-7-16-22-11/h2-7H,1H3,(H2,15,17,18,21)(H2,16,19,20,22)
Synonyms:	1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(1H-pyrazol-3-yl)-1H-benzo[d]imidazol-2-amine
Definition date:	2011-01-13
Last modified:	2020-06-17
Identifier:	1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(1H-pyrazol-3-yl)-1H-benzimidazol-2-amine

59Q

59Q
Name:	4-{4-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
Formula:	C15 H13 F5 N6 S2
SMILES:	c12ncnc(c1cc(CC(F)(F)F)s2)N3CCN(CC3)c4nnc(s4)C(F)F
InChi:	InChI=1S/C15H13F5N6S2/c16-10(17)13-23-24-14(28-13)26-3-1-25(2-4-26)11-9-5-8(6-15(18,19)20)27-12(9)22-7-21-11/h5,7,10H,1-4,6H2
Synonyms:	MI-319
Definition date:	2015-08-27
Last modified:	2020-06-17
Release date:	2015-09-09
Identifier:	4-{4-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

59V

59V
Name:	6-(2,2,2-trifluoroethyl)-4-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}thieno[2,3-d]pyrimidine
Formula:	C15 H12 F6 N6 S2
SMILES:	c12ncnc(c1cc(CC(F)(F)F)s2)N3CCN(CC3)c4nnc(s4)C(F)(F)F
InChi:	InChI=1S/C15H12F6N6S2/c16-14(17,18)6-8-5-9-10(22-7-23-11(9)28-8)26-1-3-27(4-2-26)13-25-24-12(29-13)15(19,20)21/h5,7H,1-4,6H2
Synonyms:	MI-352
Definition date:	2015-08-27
Last modified:	2020-06-17
Release date:	2016-07-06
Identifier:	6-(2,2,2-trifluoroethyl)-4-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}thieno[2,3-d]pyrimidine

59X

59X
Name:	4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-6-(2-fluoroethyl)thieno[2,3-d]pyrimidine
Formula:	C17 H22 F N5 S2
SMILES:	c12sc(CCF)cc1c(ncn2)N3CCN(CC3)C=4SC(C)(C)CN=4
InChi:	InChI=1S/C17H22FN5S2/c1-17(2)10-19-16(25-17)23-7-5-22(6-8-23)14-13-9-12(3-4-18)24-15(13)21-11-20-14/h9,11H,3-8,10H2,1-2H3
Synonyms:	MI-836
Definition date:	2015-08-27
Last modified:	2020-06-17
Release date:	2015-09-09
Identifier:	4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-6-(2-fluoroethyl)thieno[2,3-d]pyrimidine

5A3

5A3
Name:	Methylenebisphosphonate inositol pentakisphosphate
Formula:	C7 H21 O26 P7
SMILES:	O=P(OC1C(C(C(C(OP(CP(O)(O)=O)(=O)O)C1OP(O)(O)=O)OP(O)(O)=O)OP(O)(O)=O)OP(O)(=O)O)(O)O
InChi:	InChI=1S/C7H21O26P7/c8-34(9,10)1-35(11,12)28-2-3(29-36(13,14)15)5(31-38(19,20)21)7(33-40(25,26)27)6(32-39(22,23)24)4(2)30-37(16,17)18/h2-7H,1H2,(H,11,12)(H2,8,9,10)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)/t2-,3-,4+,5+,6-,7+
Synonyms:	{[(R)-hydroxy{[(1s,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphoryl]methyl}phosphonic acid
Definition date:	2015-08-28
Last modified:	2020-06-17
Release date:	2016-08-10
Identifier:	{[(R)-hydroxy{[(1s,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphoryl]methyl}phosphonic acid

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