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5PM

5PM
Name:	4,4'-sulfanediylbis{N-[(1E)-pyridin-2-ylmethylidene]aniline}
Formula:	C24 H18 N4 S
SMILES:	N(/c3ccc(Sc2ccc(/N=C/c1ncccc1)cc2)cc3)=Cc4ncccc4
InChi:	InChI=1S/C24H18N4S/c1-3-15-25-21(5-1)17-27-19-7-11-23(12-8-19)29-24-13-9-20(10-14-24)28-18-22-6-2-4-16-26-22/h1-18H/b27-17+,28-18+
Synonyms:	1,1-Bis(N-(4-phenyl)-2-pyridylcarboxaldimine)thioether
Definition date:	2009-03-17
Last modified:	2020-06-17
Identifier:	4,4'-sulfanediylbis{N-[(1E)-pyridin-2-ylmethylidene]aniline}

5PX

5PX
Name:	4-Cyclopropyl-3,4-dihydro-7-hydroxy-2H-1,2,4-benzothiadiazine 1,1-dioxide
Formula:	C10 H12 N2 O3 S
SMILES:	Oc1ccc2N(CN[S](=O)(=O)c2c1)C3CC3
InChi:	InChI=1S/C10H12N2O3S/c13-8-3-4-9-10(5-8)16(14,15)11-6-12(9)7-1-2-7/h3-5,7,11,13H,1-2,6H2
Synonyms:	BPAM-521
Definition date:	2015-11-05
Last modified:	2020-06-17
Release date:	2016-05-04
Identifier:	4-cyclopropyl-1,1-bis(oxidanylidene)-2,3-dihydro-1$l^{6},2,4-benzothiadiazin-7-ol

F1J

F1J
Name:	(2S)-4-(4-fluorobenzyl)-N-(2-sulfanylethyl)piperazine-2-carboxamide
Formula:	C14 H20 F N3 O S
SMILES:	Fc1ccc(cc1)CN2CC(NCC2)C(=O)NCCS
InChi:	InChI=1S/C14H20FN3OS/c15-12-3-1-11(2-4-12)9-18-7-5-16-13(10-18)14(19)17-6-8-20/h1-4,13,16,20H,5-10H2,(H,17,19)/t13-/m0/s1
Synonyms:	4-(4-fluoro-benzyl)-piperazine-2-carboxylic acid(2-mercapto-ethyl)-amide
Definition date:	2008-03-19
Last modified:	2020-06-17
Identifier:	(2S)-4-(4-fluorobenzyl)-N-(2-sulfanylethyl)piperazine-2-carboxamide

F1L

F1L
Name:	N-[1-(5-bromo-2,3-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide
Formula:	C18 H27 Br N2 O3 S
SMILES:	Brc1cc(c(OC)c(OC)c1)CN2CCC(NC(=O)CCCS)CC2
InChi:	InChI=1S/C18H27BrN2O3S/c1-23-16-11-14(19)10-13(18(16)24-2)12-21-7-5-15(6-8-21)20-17(22)4-3-9-25/h10-11,15,25H,3-9,12H2,1-2H3,(H,20,22)
Synonyms:	N-[1-(5-bromo-2,3-dimethoxy-benzyl)-piperidin-4-yl]-4-mercapto-butyramide
Definition date:	2008-03-20
Last modified:	2020-06-17
Identifier:	N-[1-(5-bromo-2,3-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide

F1M

F1M
Name:	N-{1-[5-chloro-3-methoxy-2-(1-methylethoxy)benzyl]piperidin-4-yl}-2-(4-sulfamoylphenoxy)acetamide
Formula:	C24 H32 Cl N3 O6 S
SMILES:	O=S(=O)(N)c3ccc(OCC(=O)NC2CCN(Cc1c(OC(C)C)c(OC)cc(Cl)c1)CC2)cc3
InChi:	InChI=1S/C24H32ClN3O6S/c1-16(2)34-24-17(12-18(25)13-22(24)32-3)14-28-10-8-19(9-11-28)27-23(29)15-33-20-4-6-21(7-5-20)35(26,30)31/h4-7,12-13,16,19H,8-11,14-15H2,1-3H3,(H,27,29)(H2,26,30,31)
Synonyms:	N-[1-(5-chloro-2-isopropoxy-3-methoxy-benzyl)-piperidin-4-yl]-2-(4-sulfamoyl-phenoxy)-acetamide
Definition date:	2008-03-11
Last modified:	2020-06-17
Identifier:	N-{1-[5-chloro-3-methoxy-2-(1-methylethoxy)benzyl]piperidin-4-yl}-2-(4-sulfamoylphenoxy)acetamide

F1N

F1N
Name:	N-{1-[5-chloro-3-methoxy-2-(1-methylethoxy)benzyl]piperidin-4-yl}-2-(2-methyl-4-sulfamoylphenoxy)acetamide
Formula:	C25 H34 Cl N3 O6 S
SMILES:	O=S(=O)(N)c3ccc(OCC(=O)NC2CCN(Cc1c(OC(C)C)c(OC)cc(Cl)c1)CC2)c(c3)C
InChi:	InChI=1S/C25H34ClN3O6S/c1-16(2)35-25-18(12-19(26)13-23(25)33-4)14-29-9-7-20(8-10-29)28-24(30)15-34-22-6-5-21(11-17(22)3)36(27,31)32/h5-6,11-13,16,20H,7-10,14-15H2,1-4H3,(H,28,30)(H2,27,31,32)
Synonyms:	N-[1-(5-chloro-2-isopropoxy-3-methoxy-benzyl)-piperidin-4-yl]-2-(2-methyl-4-sulfamoyl-phenoxy)-acetamide
Definition date:	2008-03-23
Last modified:	2020-06-17
Identifier:	N-{1-[5-chloro-3-methoxy-2-(1-methylethoxy)benzyl]piperidin-4-yl}-2-(2-methyl-4-sulfamoylphenoxy)acetamide

5RM

5RM
Name:	(5R)-5-(4-methoxy-3-propoxyphenyl)-5-methyl-1,3-oxazolidin-2-one
Formula:	C14 H19 N O4
SMILES:	CCCOc1cc(ccc1OC)[C]2(C)CNC(=O)O2
InChi:	InChI=1S/C14H19NO4/c1-4-7-18-12-8-10(5-6-11(12)17-3)14(2)9-15-13(16)19-14/h5-6,8H,4,7,9H2,1-3H3,(H,15,16)/t14-/m0/s1
Synonyms:	(R)-MESOPRAM
Definition date:	2004-11-17
Last modified:	2020-06-17
Identifier:	(5R)-5-(4-methoxy-3-propoxy-phenyl)-5-methyl-1,3-oxazolidin-2-one

QHM

QHM
Name:	hycanthone
Formula:	C20 H24 N2 O2 S
SMILES:	N(CCN(CC)CC)c2c3C(c1ccccc1Sc3c(cc2)CO)=O
InChi:	InChI=1S/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3
Synonyms:	1-{[2-(diethylamino)ethyl]amino}-4-(hydroxymethyl)-9H-thioxanthen-9-one
Definition date:	2019-11-04
Last modified:	2020-06-17
Release date:	2020-02-19
Identifier:	1-{[2-(diethylamino)ethyl]amino}-4-(hydroxymethyl)-9H-thioxanthen-9-one

5S7

5S7
Name:	(2~{R},3~{R},4~{S},5~{S})-2-[2,6-bis(azanyl)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol
Formula:	C11 H16 N6 O3 S
SMILES:	CSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)nc(N)nc23
InChi:	InChI=1S/C11H16N6O3S/c1-21-2-4-6(18)7(19)10(20-4)17-3-14-5-8(12)15-11(13)16-9(5)17/h3-4,6-7,10,18-19H,2H2,1H3,(H4,12,13,15,16)/t4-,6-,7-,10-/m1/s1
Synonyms:	2-amino-5'-deoxy-5'-(methylthio)adenosine
Definition date:	2015-11-19
Last modified:	2020-06-17
Release date:	2016-12-21
Identifier:	(2~{R},3~{R},4~{S},5~{S})-2-[2,6-bis(azanyl)purin-9-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol

5SP

5SP
Name:	5-O-phosphono-D-xylulose
Formula:	C5 H11 O8 P
SMILES:	O=P(OCC(O)C(O)C(=O)CO)(O)O
InChi:	InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5-/m1/s1
Synonyms:	D-xylulose 5-phosphate
Definition date:	2010-03-12
Last modified:	2020-06-17
Identifier:	5-O-phosphono-D-xylulose

QI9

QI9
Name:	Quinine
Formula:	C20 H24 N2 O2
SMILES:	O(c4cc1c(nccc1C(O)C2N3CCC(C2)C(/C=C)C3)cc4)C
InChi:	InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1
Synonyms:	(3alpha,8alpha,9R)-6'-methoxycinchonan-9-ol
Definition date:	2014-10-15
Last modified:	2020-06-17
Release date:	2015-01-14
Identifier:	(3alpha,8alpha,9R)-6'-methoxycinchonan-9-ol

QIC

QIC
Name:	(1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid
Formula:	C7 H12 O6
SMILES:	O=C(O)C1(O)CC(O)C(O)C(O)C1
InChi:	InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5-,7+/m1/s1
Synonyms:	Quinic acid
Definition date:	2009-10-02
Last modified:	2020-06-17
Identifier:	(1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid

5VC

5VC
Name:	4-(3-chloranyl-2-fluoranyl-phenoxy)-1-[[6-(1,3-thiazol-2-ylamino)pyridin-2-yl]methyl]cyclohexane-1-carboxylic acid
Formula:	C22 H21 Cl F N3 O3 S
SMILES:	OC(=O)[C]1(CC[CH](CC1)Oc2cccc(Cl)c2F)Cc3cccc(Nc4sccn4)n3
InChi:	InChI=1S/C22H21ClFN3O3S/c23-16-4-2-5-17(19(16)24)30-15-7-9-22(10-8-15,20(28)29)13-14-3-1-6-18(26-14)27-21-25-11-12-31-21/h1-6,11-12,15H,7-10,13H2,(H,28,29)(H,25,26,27)/t15-,22-
Synonyms:	MK-5108
Definition date:	2015-12-08
Last modified:	2020-06-17
Release date:	2016-01-20
Identifier:	4-(3-chloranyl-2-fluoranyl-phenoxy)-1-[[6-(1,3-thiazol-2-ylamino)pyridin-2-yl]methyl]cyclohexane-1-carboxylic acid

QLI

QLI
Name:	(5S,6S)-6-amino-5-[(1-carboxyethenyl)oxy]cyclohexa-1,3-diene-1-carboxylic acid
Formula:	C10 H11 N O5
SMILES:	O=C(O)C1=CC=CC(O/C(C(=O)O)=C)C1N
InChi:	InChI=1S/C10H11NO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/t7-,8-/m0/s1
Synonyms:	2-amino-2-deoxy-isochorismic acid
Definition date:	2011-03-23
Last modified:	2020-06-17
Identifier:	(5S,6S)-6-amino-5-[(1-carboxyethenyl)oxy]cyclohexa-1,3-diene-1-carboxylic acid

QLP

QLP
Name:	N~2~-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)-L-GLUTAMINE
Formula:	C13 H20 N3 O8 P
SMILES:	O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)CCC(=O)N
InChi:	InChI=1S/C13H20N3O8P/c1-7-12(18)9(8(4-15-7)6-24-25(21,22)23)5-16-10(13(19)20)2-3-11(14)17/h4,10,16,18H,2-3,5-6H2,1H3,(H2,14,17)(H,19,20)(H2,21,22,23)/t10-/m0/s1
Synonyms:	N-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)-L-GLUTAMINE
Definition date:	2006-11-17
Last modified:	2020-06-17
Identifier:	N~2~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-glutamine

5W3

5W3
Name:	~{N}-[2-[[6-chloranyl-3-[3-(2-hydroxyethylsulfamoyl)-4-methoxy-phenyl]-2-methyl-imidazo[1,2-b]pyridazin-8-yl]amino]ethy l]ethanamide
Formula:	C20 H25 Cl N6 O5 S
SMILES:	COc1ccc(cc1[S](=O)(=O)NCCO)c2n3nc(Cl)cc(NCCNC(C)=O)c3nc2C
InChi:	InChI=1S/C20H25ClN6O5S/c1-12-19(14-4-5-16(32-3)17(10-14)33(30,31)24-8-9-28)27-20(25-12)15(11-18(21)26-27)23-7-6-22-13(2)29/h4-5,10-11,23-24,28H,6-9H2,1-3H3,(H,22,29)
Synonyms:	MI364
Definition date:	2015-12-14
Last modified:	2020-06-17
Release date:	2016-12-28
Identifier:	~{N}-[2-[[6-chloranyl-3-[3-(2-hydroxyethylsulfamoyl)-4-methoxy-phenyl]-2-methyl-imidazo[1,2-b]pyridazin-8-yl]amino]ethyl]ethanamide

5WB

5WB
Name:	5-[(3S)-3-methoxy-3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
Formula:	C18 H22 N4 O4
SMILES:	C(#CC(OC)c1cc(OC)c(OC)c(OC)c1)c2c(nc(nc2C)N)N
InChi:	InChI=1S/C18H22N4O4/c1-10-12(17(19)22-18(20)21-10)6-7-13(23-2)11-8-14(24-3)16(26-5)15(9-11)25-4/h8-9,13H,1-5H3,(H4,19,20,21,22)/t13-/m1/s1
Synonyms:	(S)-2,4-diamino-5-(3-methoxy-3-(3,4,5-trimethoxyphenyl)prop-1-ynyl)-6-methylpyrimidine
Definition date:	2009-09-22
Last modified:	2020-06-17
Identifier:	5-[(3S)-3-methoxy-3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine

4AA

4AA
Name:	4-CHLORO-3-HYDROXYANTHRANILIC ACID
Formula:	C7 H6 Cl N O3
SMILES:	Clc1ccc(c(N)c1O)C(=O)O
InChi:	InChI=1S/C7H6ClNO3/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,10H,9H2,(H,11,12)
Synonyms:	2-AMINO-4-CHLORO-3-HYDROXYBENZOIC ACID
Definition date:	2005-01-07
Last modified:	2020-06-17
Identifier:	2-amino-4-chloro-3-hydroxybenzoic acid

4AG

4AG
Name:	(2R)-3-HYDROXYPROPANE-1,2-DIYL DIHEXADECANOATE
Formula:	C35 H68 O5
SMILES:	O=C(OC(COC(=O)CCCCCCCCCCCCCCC)CO)CCCCCCCCCCCCCCC
InChi:	InChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3/t33-/m1/s1
Synonyms:	SN-1,2-DIPALMITOYL DIACYLGLYCEROL
Definition date:	2011-03-31
Last modified:	2020-06-17
Identifier:	(2R)-3-hydroxypropane-1,2-diyl dihexadecanoate

4AN

4AN
Name:	6-AMINO-BENZO[DE]ISOQUINOLINE-1,3-DIONE
Formula:	C12 H8 N2 O2
SMILES:	O=C2c1c3c(c(cc1)N)cccc3C(=O)N2
InChi:	InChI=1S/C12H8N2O2/c13-9-5-4-8-10-6(9)2-1-3-7(10)11(15)14-12(8)16/h1-5H,13H2,(H,14,15,16)
Synonyms:	4-AMINO-1,8-NAPHTHALIMIDE
Definition date:	1999-07-08
Last modified:	2020-06-17
Identifier:	6-amino-1H-benzo[de]isoquinoline-1,3(2H)-dione

4B2

4B2
Name:	(4S)-4-[2,4-difluoro-5-(pyrimidin-5-yl)phenyl]-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine
Formula:	C15 H14 F2 N4 S
SMILES:	Fc2c(c1cncnc1)cc(c(F)c2)C3(N=C(SCC3)N)C
InChi:	InChI=1S/C15H14F2N4S/c1-15(2-3-22-14(18)21-15)11-4-10(12(16)5-13(11)17)9-6-19-8-20-7-9/h4-8H,2-3H2,1H3,(H2,18,21)/t15-/m0/s1
Synonyms:	LY2811376
Definition date:	2015-02-23
Last modified:	2020-06-17
Release date:	2015-04-01
Identifier:	(4S)-4-[2,4-difluoro-5-(pyrimidin-5-yl)phenyl]-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine

4BG

4BG
Name:	N-[4-(benzyloxy)phenyl]glycinamide
Formula:	C15 H16 N2 O2
SMILES:	O=C(Nc2ccc(OCc1ccccc1)cc2)CN
InChi:	InChI=1S/C15H16N2O2/c16-10-15(18)17-13-6-8-14(9-7-13)19-11-12-4-2-1-3-5-12/h1-9H,10-11,16H2,(H,17,18)
Synonyms:	2-amino-N-[4-(phenylmethoxy)phenyl]-acetamide
Definition date:	2008-03-14
Last modified:	2020-06-17
Identifier:	N-[4-(benzyloxy)phenyl]glycinamide

4BT

4BT
Name:	2-{2-[4-(2-CARBAMIMIDOYLSULFANYL-ETHYL)-PHENYL]-ETHYL}-ISOTHIOUREA
Formula:	C12 H18 N4 S2
SMILES:	S(C(=[N@H])N)CCc1ccc(cc1)CCSC(=[N@H])N
InChi:	InChI=1S/C12H18N4S2/c13-11(14)17-7-5-9-1-2-10(4-3-9)6-8-18-12(15)16/h1-4H,5-8H2,(H3,13,14)(H3,15,16)
Synonyms:	S,S'-(1,4-PHENYLENE-BIS(1,2-ETHANEDIYL))BIS-ISOTHIOUREA
Definition date:	1999-09-23
Last modified:	2020-06-17
Identifier:	benzene-1,4-diyldiethane-2,1-diyl bis(imidothiocarbamate)

4D7

4D7
Name:	3-(1H-benzimidazol-2-yl)-N-[(2-methylfuran-3-yl)carbonyl]-D-alanine
Formula:	C16 H15 N3 O4
SMILES:	O=C(NC(C(=O)O)Cc2nc1ccccc1n2)c3c(occ3)C
InChi:	InChI=1S/C16H15N3O4/c1-9-10(6-7-23-9)15(20)19-13(16(21)22)8-14-17-11-4-2-3-5-12(11)18-14/h2-7,13H,8H2,1H3,(H,17,18)(H,19,20)(H,21,22)/t13-/m1/s1
Synonyms:	(R)-3-(1H-Benzoimidazol-2-yl)-2-[(2-methyl-furan-3-carbonyl)-amino]-propionic acid
Definition date:	2009-10-22
Last modified:	2020-06-17
Identifier:	3-(1H-benzimidazol-2-yl)-N-[(2-methylfuran-3-yl)carbonyl]-D-alanine

4D9

4D9
Name:	3-(1H-benzimidazol-2-yl)-N-(1-benzothiophen-2-ylcarbonyl)-D-alanine
Formula:	C19 H15 N3 O3 S
SMILES:	O=C(O)C(NC(=O)c2sc1ccccc1c2)Cc4nc3ccccc3n4
InChi:	InChI=1S/C19H15N3O3S/c23-18(16-9-11-5-1-4-8-15(11)26-16)22-14(19(24)25)10-17-20-12-6-2-3-7-13(12)21-17/h1-9,14H,10H2,(H,20,21)(H,22,23)(H,24,25)/t14-/m1/s1
Synonyms:	(R)-2-[(Benzo[b]thiophene-2-carbonyl)-amino]-3-(1H-benzoimidazol-2-yl)-propionic acid
Definition date:	2009-10-22
Last modified:	2020-06-17
Identifier:	3-(1H-benzimidazol-2-yl)-N-(1-benzothiophen-2-ylcarbonyl)-D-alanine

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