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9G9

9G9
Name:	5,5'-[(2R,3S)-2,3-dimethylbutane-1,4-diyl]bis(2H-1,3-benzodioxole)
Formula:	C20 H22 O4
SMILES:	O3c4cc(CC(C)C(Cc2cc1OCOc1cc2)C)ccc4OC3
InChi:	InChI=1S/C20H22O4/c1-13(7-15-3-5-17-19(9-15)23-11-21-17)14(2)8-16-4-6-18-20(10-16)24-12-22-18/h3-6,9-10,13-14H,7-8,11-12H2,1-2H3/t13-,14+
Synonyms:	Machilin A
Definition date:	2018-04-17
Last modified:	2021-03-01
Release date:	2019-07-24
Identifier:	5,5'-[(2R,3S)-2,3-dimethylbutane-1,4-diyl]bis(2H-1,3-benzodioxole)

9J7

9J7
Name:	1-(2,3-difluoro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide
Formula:	C20 H22 F2 N2 O3 S
SMILES:	c1(c(c(F)c(C)cc1)F)CS(Nc3cc2CCC(N(CCC)c2cc3)=O)(=O)=O
InChi:	InChI=1S/C20H22F2N2O3S/c1-3-10-24-17-8-7-16(11-14(17)6-9-18(24)25)23-28(26,27)12-15-5-4-13(2)19(21)20(15)22/h4-5,7-8,11,23H,3,6,9-10,12H2,1-2H3
Synonyms:	AMF2alpha
Definition date:	2017-05-15
Last modified:	2021-03-01
Release date:	2017-11-15
Identifier:	1-(2,3-difluoro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide

9K6

9K6
Name:	5-[[(2~{S})-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline
Formula:	C15 H19 N3 O2 S
SMILES:	C[CH]1CNCCCN1[S](=O)(=O)c2cccc3cnccc23
InChi:	InChI=1S/C15H19N3O2S/c1-12-10-16-7-3-9-18(12)21(19,20)15-5-2-4-13-11-17-8-6-14(13)15/h2,4-6,8,11-12,16H,3,7,9-10H2,1H3/t12-/m0/s1
Synonyms:	1-(5-Isoquinolinylsulfonyl)-7-methylhomopiperazin
Definition date:	2016-12-03
Last modified:	2021-03-01
Release date:	2018-06-06
Identifier:	5-[[(2~{S})-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline

D0R

D0R
Name:	N-[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]-N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-L-valinamide
Formula:	C32 H45 N5 O3 S
SMILES:	O=C(NC(Cc1ccccc1)CC(O)C(N)Cc2ccccc2)C(NC(=O)N(Cc3nc(sc3)C(C)C)C)C(C)C
InChi:	InChI=1S/C32H45N5O3S/c1-21(2)29(36-32(40)37(5)19-26-20-41-31(35-26)22(3)4)30(39)34-25(16-23-12-8-6-9-13-23)18-28(38)27(33)17-24-14-10-7-11-15-24/h6-15,20-22,25,27-29,38H,16-19,33H2,1-5H3,(H,34,39)(H,36,40)/t25-,27-,28-,29-/m0/s1
Synonyms:	desthiazolylmethyloxycarbonyl ritonavir
Definition date:	2011-08-26
Last modified:	2021-03-01
Identifier:	N-[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]-N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-L-valinamide

D1V

D1V
Name:	2-mercapto(3H)quinazolinone
Formula:	C8 H6 N2 O S
SMILES:	O=C1c2c(N=C(S)N1)cccc2
InChi:	InChI=1S/C8H6N2OS/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12)
Synonyms:	2-sulfanylquinazolin-4(3H)-one
Definition date:	2008-05-08
Last modified:	2021-03-01
Identifier:	2-sulfanylquinazolin-4(3H)-one

D23

D23
Name:	6-(3-AMINOPHENYL)-N-(TERT-BUTYL)-2-(TRIFLUOROMETHYL)QUINAZOLIN-4-AMINE
Formula:	C19 H19 F3 N4
SMILES:	FC(F)(F)c3nc1c(cc(cc1)c2cccc(N)c2)c(n3)NC(C)(C)C
InChi:	InChI=1S/C19H19F3N4/c1-18(2,3)26-16-14-10-12(11-5-4-6-13(23)9-11)7-8-15(14)24-17(25-16)19(20,21)22/h4-10H,23H2,1-3H3,(H,24,25,26)
Synonyms:	DIN-234325
Definition date:	2005-09-28
Last modified:	2021-03-01
Identifier:	6-(3-aminophenyl)-N-tert-butyl-2-(trifluoromethyl)quinazolin-4-amine

KPT

KPT
Name:	6,7-dihydro[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquino[3,2-a]isoquinolin-5-ium
Formula:	C19 H14 N O4
SMILES:	O1c3c(OC1)c2c[n+]6c(cc2cc3)c5cc4OCOc4cc5CC6
InChi:	InChI=1S/C19H14NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,5-8H,3-4,9-10H2/q+1
Synonyms:	Coptisine
Definition date:	2012-01-17
Last modified:	2021-03-01
Release date:	2013-01-18
Identifier:	6,7-dihydro[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquino[3,2-a]isoquinolin-5-ium

0G6

0G6
Name:	D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide
Formula:	C21 H34 Cl N6 O3
SMILES:	O=C(NC(CCCNC(=[NH2+])N)C(O)CCl)C2N(C(=O)C(N)Cc1ccccc1)CCC2
InChi:	InChI=1S/C21H33ClN6O3/c22-13-18(29)16(8-4-10-26-21(24)25)27-19(30)17-9-5-11-28(17)20(31)15(23)12-14-6-2-1-3-7-14/h1-3,6-7,15-18,29H,4-5,8-13,23H2,(H,27,30)(H4,24,25,26)/p+1/t15-,16+,17+,18-/m1/s1
Synonyms:	PPACK
Definition date:	2008-09-14
Last modified:	2021-03-01
Identifier:	D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide

0G7

0G7
Name:	D-phenylalanyl-N-[(3S)-6-carbamimidamido-1-chloro-2-oxohexan-3-yl]-L-prolinamide
Formula:	C21 H31 Cl N6 O3
SMILES:	O=C(NC(C(=O)CCl)CCCNC(=[N@H])N)C2N(C(=O)C(N)Cc1ccccc1)CCC2
InChi:	InChI=1S/C21H31ClN6O3/c22-13-18(29)16(8-4-10-26-21(24)25)27-19(30)17-9-5-11-28(17)20(31)15(23)12-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13,23H2,(H,27,30)(H4,24,25,26)/t15-,16+,17+/m1/s1
Synonyms:	d-Phe-Pro-Arg chloromethylketone (PPACK)
Definition date:	2010-11-03
Last modified:	2021-03-01
Identifier:	D-phenylalanyl-N-[(3S)-6-carbamimidamido-1-chloro-2-oxohexan-3-yl]-L-prolinamide

KYA

KYA
Name:	4-hydroxyquinoline-2-carboxylic acid
Formula:	C10 H7 N O3
SMILES:	O=C(O)c1nc2ccccc2c(O)c1
InChi:	InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)
Synonyms:	Kynurenic acid
Definition date:	2011-03-15
Last modified:	2021-03-01
Identifier:	4-hydroxyquinoline-2-carboxylic acid

EAL

EAL
Name:	1-((2S)-2-{[(1S)-1-CARBOXY-3-PHENYLPROPYL]AMINO}PROPANOYL)-L-PROLINE
Formula:	C18 H24 N2 O5
SMILES:	O=C(O)C2N(C(=O)C(NC(C(=O)O)CCc1ccccc1)C)CCC2
InChi:	InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1
Synonyms:	ENALAPRILAT INHIBITOR
Definition date:	2004-03-11
Last modified:	2021-03-01
Identifier:	N-[(1S)-1-carboxy-3-phenylpropyl]-L-alanyl-L-proline

2W2

2W2
Name:	N-[(1S)-4-carbamimidamido-1-carboxybutyl]-D-glutamic acid
Formula:	C11 H20 N4 O6
SMILES:	O=C(O)C(NC(C(=O)O)CCC(=O)O)CCCNC(=[N@H])N
InChi:	InChI=1S/C11H20N4O6/c12-11(13)14-5-1-2-6(9(18)19)15-7(10(20)21)3-4-8(16)17/h6-7,15H,1-5H2,(H,16,17)(H,18,19)(H,20,21)(H4,12,13,14)/t6-,7+/m0/s1
Synonyms:	Nopaline
Definition date:	2014-02-28
Last modified:	2021-03-01
Release date:	2014-10-22
Identifier:	N-[(1S)-4-carbamimidamido-1-carboxybutyl]-D-glutamic acid

FQC

FQC
Name:	3-(2,4-dichlorophenyl)-6-fluoranyl-2-(1,2,4-triazol-1-yl)quinazolin-4-one
Formula:	C16 H8 Cl2 F N5 O
SMILES:	Fc1ccc2N=C(n3cncn3)N(C(=O)c2c1)c4ccc(Cl)cc4Cl
InChi:	InChI=1S/C16H8Cl2FN5O/c17-9-1-4-14(12(18)5-9)24-15(25)11-6-10(19)2-3-13(11)22-16(24)23-8-20-7-21-23/h1-8H
Synonyms:	Fluquinconazole
Definition date:	2015-10-20
Last modified:	2021-03-01
Release date:	2016-02-10
Identifier:	3-(2,4-dichlorophenyl)-6-fluoranyl-2-(1,2,4-triazol-1-yl)quinazolin-4-one

35P

35P
Name:	(2R,4S)-5,5-dimethyl-2-{(1R)-2-oxo-1-[(phenoxyacetyl)amino]ethyl}-1,3-thiazolidine-4-carboxylic acid
Formula:	C16 H20 N2 O5 S
SMILES:	c1c(cccc1)OCC(=O)NC(C2NC(C(S2)(C)C)C(O)=O)C=O
InChi:	InChI=1S/C16H20N2O5S/c1-16(2)13(15(21)22)18-14(24-16)11(8-19)17-12(20)9-23-10-6-4-3-5-7-10/h3-8,11,13-14,18H,9H2,1-2H3,(H,17,20)(H,21,22)/t11-,13+,14-/m1/s1
Synonyms:	OPEN FORM - PENICILLIN V
Definition date:	2014-06-19
Last modified:	2021-03-01
Release date:	2014-07-08
Identifier:	(2R,4S)-5,5-dimethyl-2-{(1R)-2-oxo-1-[(phenoxyacetyl)amino]ethyl}-1,3-thiazolidine-4-carboxylic acid

FU9

FU9
Name:	3-(cyclopropylamino)-5-{[3-(trifluoromethyl)phenyl]amino}pyrimido[4,5-c]quinoline-8-carboxylic acid
Formula:	C22 H16 F3 N5 O2
SMILES:	FC(F)(F)c1cc(ccc1)Nc5nc2cc(C(=O)O)ccc2c3c5nc(nc3)NC4CC4
InChi:	InChI=1S/C22H16F3N5O2/c23-22(24,25)12-2-1-3-14(9-12)27-19-18-16(10-26-21(30-18)28-13-5-6-13)15-7-4-11(20(31)32)8-17(15)29-19/h1-4,7-10,13H,5-6H2,(H,27,29)(H,31,32)(H,26,28,30)
Synonyms:	CX-5279
Definition date:	2011-03-21
Last modified:	2021-03-01
Identifier:	3-(cyclopropylamino)-5-{[3-(trifluoromethyl)phenyl]amino}pyrimido[4,5-c]quinoline-8-carboxylic acid

37U

37U
Name:	D-phenylalanyl-N-(3-fluorobenzyl)-L-prolinamide
Formula:	C21 H24 F N3 O2
SMILES:	O=C(NCc1cccc(F)c1)C3N(C(=O)C(N)Cc2ccccc2)CCC3
InChi:	InChI=1S/C21H24FN3O2/c22-17-9-4-8-16(12-17)14-24-20(26)19-10-5-11-25(19)21(27)18(23)13-15-6-2-1-3-7-15/h1-4,6-9,12,18-19H,5,10-11,13-14,23H2,(H,24,26)/t18-,19+/m1/s1
Synonyms:	(2S)-1-((2R)-2-amino-3-phenyl-propanoyl)-N-((3-fluorophenyl)methyl)pyrrolidine-2-carboxamide
Definition date:	2007-11-30
Last modified:	2021-03-01
Identifier:	D-phenylalanyl-N-(3-fluorobenzyl)-L-prolinamide

1PQ

1PQ
Name:	(4S)-N~4~-(6-methoxyquinolin-8-yl)pentane-1,4-diamine
Formula:	C15 H21 N3 O
SMILES:	COc1cc(N[CH](C)CCCN)c2ncccc2c1
InChi:	InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3/t11-/m0/s1
Synonyms:	primaquine
Definition date:	2012-06-06
Last modified:	2021-03-01
Release date:	2013-03-13
Identifier:	(4S)-N4-(6-methoxyquinolin-8-yl)pentane-1,4-diamine

1SQ

1SQ
Name:	ISOQUINOLIN-1-AMINE
Formula:	C9 H8 N2
SMILES:	n1c(c2c(cc1)cccc2)N
InChi:	InChI=1S/C9H8N2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H,(H2,10,11)
Synonyms:	1-AMINO-ISOQUINOLINE
Definition date:	2007-01-12
Last modified:	2021-03-01
Identifier:	isoquinolin-1-amine

1UN

1UN
Name:	2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID TERT-BUTYLAMIDE
Formula:	C32 H45 N3 O4 S
SMILES:	O=C(c1cccc(O)c1C)NC(CSc2ccccc2)C(O)CN4C(C(=O)NC(C)(C)C)CC3CCCCC3C4
InChi:	InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
Synonyms:	NELFINAVIR MESYLATE AG1343
Definition date:	1999-07-08
Last modified:	2021-03-01
Identifier:	(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-{[(3-hydroxy-2-methylphenyl)carbonyl]amino}-4-(phenylsulfanyl)butyl]decahydroisoquinoline-3-carboxamide

LFX

LFX
Name:	(3S)-9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid
Formula:	C18 H20 F N3 O4
SMILES:	O=C(O)C=1C(=O)c4c2N(C=1)C(COc2c(N3CCN(C)CC3)c(F)c4)C
InChi:	InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m0/s1
Synonyms:	Levofloxacin
Definition date:	2009-10-20
Last modified:	2021-03-01
Identifier:	(3S)-9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid

LIH

LIH
Name:	6-([5-QUINOLYLAMINO]METHYL)-2,4-DIAMINO-5-METHYLPYRIDO[2,3-D]PYRIMIDINE
Formula:	C18 H17 N7
SMILES:	n1cc(c(c2c1nc(nc2N)N)C)CNc4c3cccnc3ccc4
InChi:	InChI=1S/C18H17N7/c1-10-11(9-23-17-15(10)16(19)24-18(20)25-17)8-22-14-6-2-5-13-12(14)4-3-7-21-13/h2-7,9,22H,8H2,1H3,(H4,19,20,23,24,25)
Synonyms:	SRI-9439
Definition date:	2002-01-07
Last modified:	2021-03-01
Identifier:	5-methyl-6-[(quinolin-5-ylamino)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine

223

223
Name:	(3R,4R)-1-[(4-AMINO-5H-PYRROLO[3,2-D]PYRIMIDIN-7-YL)METHYL]-4-(HYDROXYMETHYL)PYRROLIDIN-3-OL
Formula:	C12 H17 N5 O2
SMILES:	OCC3CN(Cc2cnc1c2ncnc1N)CC3O
InChi:	InChI=1S/C12H17N5O2/c13-12-11-10(15-6-16-12)7(1-14-11)2-17-3-8(5-18)9(19)4-17/h1,6,8-9,14,18-19H,2-5H2,(H2,13,15,16)/t8-,9+/m1/s1
Synonyms:	4'-DEAZA-1'-AZA-2'-DEOXY-1'-(9-METHYLENE)-IMMUCILLIN-A
Definition date:	2006-10-24
Last modified:	2021-03-01
Identifier:	(3R,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-ol

LNR

LNR
Name:	L-NOREPINEPHRINE
Formula:	C8 H11 N O3
SMILES:	Oc1ccc(cc1O)C(O)CN
InChi:	InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1
Synonyms:	NORADRENALINE
Definition date:	2001-03-28
Last modified:	2021-03-01
Identifier:	4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol

3QA

3QA
Name:	(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(2-{[2-(2-hydroxyethoxy)ethyl]sulfanyl}ethyl)pyrrolidin-3-ol
Formula:	C17 H27 N5 O3 S
SMILES:	OCCOCCSCCC3CN(Cc2cnc1c2ncnc1N)CC3O
InChi:	InChI=1S/C17H27N5O3S/c18-17-16-15(20-11-21-17)13(7-19-16)9-22-8-12(14(24)10-22)1-5-26-6-4-25-3-2-23/h7,11-12,14,19,23-24H,1-6,8-10H2,(H2,18,20,21)/t12-,14-/m0/s1
Synonyms:	2-(2-hydroxyethoxy)ethylthiomethyl-DADMe-Immucillin-A
Definition date:	2014-10-06
Last modified:	2021-03-01
Release date:	2015-11-25
Identifier:	(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(2-{[2-(2-hydroxyethoxy)ethyl]sulfanyl}ethyl)pyrrolidin-3-ol

LPY

LPY
Name:	(2R)-2-hydroxy-3-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propyl tridecanoate
Formula:	C22 H43 O12 P
SMILES:	P(OC1C(O)C(O)C(O)C(O)C1O)(O)(=O)OCC(O)COC(=O)CCCCCCCCCCCC
InChi:	InChI=1S/C22H43O12P/c1-2-3-4-5-6-7-8-9-10-11-12-16(24)32-13-15(23)14-33-35(30,31)34-22-20(28)18(26)17(25)19(27)21(22)29/h15,17-23,25-29H,2-14H2,1H3,(H,30,31)/t15-,17-,18-,19+,20-,21-,22-/m1/s1
Synonyms:	sn-1-tridecanoyl-phosphatidylinositol
Definition date:	2015-01-22
Last modified:	2021-03-01
Release date:	2015-07-15
Identifier:	(2R)-2-hydroxy-3-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propyl tridecanoate

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