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3F2

3F2
Name:	N,N'-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]biphenyl-4,4'-dicarboxamide
Formula:	C32 H28 N6 O2
SMILES:	O=C(Nc2cc(C1=NCCN1)ccc2)c3ccc(cc3)c4ccc(cc4)C(=O)Nc5cccc(c5)C6=NCCN6
InChi:	InChI=1S/C32H28N6O2/c39-31(37-27-5-1-3-25(19-27)29-33-15-16-34-29)23-11-7-21(8-12-23)22-9-13-24(14-10-22)32(40)38-28-6-2-4-26(20-28)30-35-17-18-36-30/h1-14,19-20H,15-18H2,(H,33,34)(H,35,36)(H,37,39)(H,38,40)
Synonyms:	BPH-1358
Definition date:	2014-08-05
Last modified:	2021-03-01
Release date:	2015-02-04
Identifier:	N,N'-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]biphenyl-4,4'-dicarboxamide

NHC

NHC
Name:	(1R,2S,3R,4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
Formula:	C10 H14 O5
SMILES:	O=C(O)C1(C(C(=O)O)(C)C2OC1CC2)C
InChi:	InChI=1S/C10H14O5/c1-9(7(11)12)5-3-4-6(15-5)10(9,2)8(13)14/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14)/t5-,6+,9+,10-
Synonyms:	Cantharidic acid
Definition date:	2009-05-07
Last modified:	2021-03-01
Identifier:	(1R,2S,3R,4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid

AZO

AZO
Name:	METHYL (2Z)-2-(2-{[6-(2-CYANOPHENOXY)PYRIMIDIN-4-YL]OXY}PHENYL)-3-METHOXYACRYLATE
Formula:	C22 H17 N3 O5
SMILES:	O=C(OC)C(=COC)c3ccccc3Oc2ncnc(Oc1c(C#N)cccc1)c2
InChi:	InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+
Synonyms:	AZOXYSTROBIN
Definition date:	2004-03-28
Last modified:	2021-03-01
Identifier:	methyl (2E)-2-(2-{[6-(2-cyanophenoxy)pyrimidin-4-yl]oxy}phenyl)-3-methoxyprop-2-enoate

ZEA

ZEA
Name:	(2E)-2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-ol
Formula:	C10 H13 N5 O
SMILES:	n2c1c(ncn1)c(nc2)NCC=C(/C)CO
InChi:	InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+
Synonyms:	TRANS-ZEATIN
Definition date:	2004-06-23
Last modified:	2021-03-01
Identifier:	(2E)-2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-ol

P5B

P5B
Name:	N-(ETHYLSULFONYL)TRYPTOPHYL-N~1~-{4-[AMINO(IMINO)METHYL]BENZYL}GLUTAMAMIDE
Formula:	C26 H33 N7 O5 S
SMILES:	O=C(NCc1ccc(C(=[N@H])N)cc1)C(NC(=O)C(NS(=O)(=O)CC)Cc3c2ccccc2nc3)CCC(=O)N
InChi:	InChI=1S/C26H33N7O5S/c1-2-39(37,38)33-22(13-18-15-30-20-6-4-3-5-19(18)20)26(36)32-21(11-12-23(27)34)25(35)31-14-16-7-9-17(10-8-16)24(28)29/h3-10,15,21-22,30,33H,2,11-14H2,1H3,(H2,27,34)(H3,28,29)(H,31,35)(H,32,36)/t21-,22+/m0/s1
Synonyms:	2-[2-ETHANESULFONYLAMINO-3-(1H-INDOL-3-YL)-PROPIONYLAMINO]-PENTANEDIOIC ACID 5-AMIDE 1-(4-CARBAMIM IDOYL-BENZYLAMIDE)
Definition date:	2004-12-15
Last modified:	2021-03-01
Identifier:	N-(ethylsulfonyl)-D-tryptophyl-N~1~-(4-carbamimidoylbenzyl)-L-glutamamide

3FA

3FA
Name:	3-FLUOROBENZENE-1,2-DIOL
Formula:	C6 H5 F O2
SMILES:	Fc1cccc(O)c1O
InChi:	InChI=1S/C6H5FO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H
Synonyms:	3-FLUOROCATECHOL
Definition date:	2005-09-06
Last modified:	2021-03-01
Identifier:	3-fluorobenzene-1,2-diol

PYG

PYG
Name:	BENZENE-1,2,3-TRIOL
Formula:	C6 H6 O3
SMILES:	Oc1cccc(O)c1O
InChi:	InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H
Synonyms:	PYROGALLOL
Definition date:	2004-07-27
Last modified:	2021-03-01
Identifier:	benzene-1,2,3-triol

P5D

P5D
Name:	(2R)-2-{[(S)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosphoryl]methyl}butanedioic acid
Formula:	C13 H18 N O6 P
SMILES:	O=C(O)C(CC(=O)O)CP(=O)(O)C(N)Cc1ccccc1
InChi:	InChI=1S/C13H18NO6P/c14-11(6-9-4-2-1-3-5-9)21(19,20)8-10(13(17)18)7-12(15)16/h1-5,10-11H,6-8,14H2,(H,15,16)(H,17,18)(H,19,20)/t10-,11+/m0/s1
Synonyms:	L-PHE-D-ASP PHOSPHINATE PSEUDODIPEPTIDE
Definition date:	2011-05-18
Last modified:	2021-03-01
Identifier:	(2R)-2-{[(S)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosphoryl]methyl}butanedioic acid

OBE

OBE
Name:	3-(3-HYDROXY-BENZOYLOXY)-8-METHYL-8-AZA-BICYCLO[3.2.1]OCTANE-2-CARBOXYLIC ACID
Formula:	C16 H19 N O5
SMILES:	[O-]C(=O)C3C1[NH+](C)C(CC1)CC3OC(=O)c2cccc(O)c2
InChi:	InChI=1S/C16H19NO5/c1-17-10-5-6-12(17)14(15(19)20)13(8-10)22-16(21)9-3-2-4-11(18)7-9/h2-4,7,10,12-14,18H,5-6,8H2,1H3,(H,19,20)/t10-,12+,13-,14+/m0/s1
Synonyms:	META-OXYBENZOYLECGONINE
Definition date:	2003-11-20
Last modified:	2021-03-01
Identifier:	(1R,2R,3S,5S,8S)-3-{[(3-hydroxyphenyl)carbonyl]oxy}-8-methyl-8-azoniabicyclo[3.2.1]octane-2-carboxylate

TLF

TLF
Name:	2-[(3-chloro-2-methylphenyl)amino]benzoic acid
Formula:	C14 H12 Cl N O2
SMILES:	Clc2cccc(Nc1ccccc1C(=O)O)c2C
InChi:	InChI=1S/C14H12ClNO2/c1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18/h2-8,16H,1H3,(H,17,18)
Synonyms:	Tolfenamic acid
Definition date:	2012-08-16
Last modified:	2021-03-01
Release date:	2012-08-24
Identifier:	2-[(3-chloro-2-methylphenyl)amino]benzoic acid

NHL

NHL
Name:	(4S)-4-(2-NAPHTHYLMETHYL)-D-GLUTAMIC ACID
Formula:	C16 H17 N O4
SMILES:	O=C(O)C(N)CC(C(=O)O)Cc2ccc1c(cccc1)c2
InChi:	InChI=1S/C16H17NO4/c17-14(16(20)21)9-13(15(18)19)8-10-5-6-11-3-1-2-4-12(11)7-10/h1-7,13-14H,8-9,17H2,(H,18,19)(H,20,21)/t13-,14+/m0/s1
Synonyms:	GAMMA-2-NAPHTHYLMETHYL-D-GLUTAMIC ACID
Definition date:	2007-01-18
Last modified:	2021-03-01
Identifier:	(4S)-4-(naphthalen-2-ylmethyl)-D-glutamic acid

PYI

PYI
Name:	1-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-3-(2-{[HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-2-METHYLPYRIDINIUM
Formula:	C14 H21 N4 O7 P2
SMILES:	O=P(O)(O)OP(=O)(O)OCCc1ccc[n+](c1C)Cc2cnc(nc2N)C
InChi:	InChI=1S/C14H20N4O7P2/c1-10-12(5-7-24-27(22,23)25-26(19,20)21)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15/h3-4,6,8H,5,7,9H2,1-2H3,(H4-,15,16,17,19,20,21,22,23)/p+1
Synonyms:	PYRITHIAMIN PYROPHOSPHATE
Definition date:	2005-11-17
Last modified:	2021-03-01
Identifier:	1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-methylpyridinium

OBG

OBG
Name:	6-(benzyloxy)-9H-purin-2-amine
Formula:	C12 H11 N5 O
SMILES:	Nc1nc2[nH]cnc2c(OCc3ccccc3)n1
InChi:	InChI=1S/C12H11N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17)
Synonyms:	o6-benzylguanine
Definition date:	2010-01-06
Last modified:	2021-03-01
Identifier:	6-phenylmethoxy-9H-purin-2-amine

SS1

SS1
Name:	1-PHENYLETHANOL
Formula:	C8 H10 O
SMILES:	OC(c1ccccc1)C
InChi:	InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m0/s1
Synonyms:	(1S)-1-PHENYL-ETHANOL
Definition date:	2003-09-30
Last modified:	2021-03-01
Identifier:	(1S)-1-phenylethanol

U04

U04
Name:	({3-[1-(4-HYDROXY-2-OXO-2H-CHROMEN-3-YL)-PROPYL]-PHENYLCARBAMOYL}-METHYL)-CARBAMIC ACID TERT-BUTYL ESTER
Formula:	C25 H28 N2 O6
SMILES:	O=C(OC(C)(C)C)NCC(=O)Nc1cccc(c1)C(C2=C(O)c3c(OC2=O)cccc3)CC
InChi:	InChI=1S/C25H28N2O6/c1-5-17(21-22(29)18-11-6-7-12-19(18)32-23(21)30)15-9-8-10-16(13-15)27-20(28)14-26-24(31)33-25(2,3)4/h6-13,17,29H,5,14H2,1-4H3,(H,26,31)(H,27,28)/t17-/m0/s1
Synonyms:	U097410
Definition date:	1999-07-08
Last modified:	2021-03-01
Identifier:	tert-butyl [2-({3-[(1S)-1-(4-hydroxy-2-oxo-2H-chromen-3-yl)propyl]phenyl}amino)-2-oxoethyl]carbamate

W01

W01
Name:	2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[2N-METHYL-2H-TETRAZOL-5-YL]-PHENOL
Formula:	C17 H21 N5 O2
SMILES:	n1n(nnc1c3cc(c(OCCCc2onc(c2)C)c(c3)C)C)C
InChi:	InChI=1S/C17H21N5O2/c1-11-8-14(17-18-21-22(4)19-17)9-12(2)16(11)23-7-5-6-15-10-13(3)20-24-15/h8-10H,5-7H2,1-4H3
Synonyms:	WIN61209
Definition date:	1999-07-08
Last modified:	2021-03-01
Identifier:	5-{3,5-dimethyl-4-[3-(3-methylisoxazol-5-yl)propoxy]phenyl}-2-methyl-2H-tetrazole

W02

W02
Name:	2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[4-METHYL-2H-TETRAZOL-2-YL]-PHENOL
Formula:	C17 H21 N5 O2
SMILES:	n1c(nnn1c3cc(c(OCCCc2onc(c2)C)c(c3)C)C)C
InChi:	InChI=1S/C17H21N5O2/c1-11-8-15(22-19-14(4)18-21-22)9-12(2)17(11)23-7-5-6-16-10-13(3)20-24-16/h8-10H,5-7H2,1-4H3
Synonyms:	WIN68934
Definition date:	1999-07-20
Last modified:	2021-03-01
Identifier:	2-{3,5-dimethyl-4-[3-(3-methylisoxazol-5-yl)propoxy]phenyl}-5-methyl-2H-tetrazole

U05

U05
Name:	6,11-DIHYDRO-11-ETHYL-6-METHYL-9-NITRO-5H-PYRIDO[2,3-B][1,5]BENZODIAZEPIN-5-ONE
Formula:	C15 H14 N4 O3
SMILES:	[O-][N+](=O)c2ccc3N(C(=O)c1cccnc1N(c3c2)CC)C
InChi:	InChI=1S/C15H14N4O3/c1-3-18-13-9-10(19(21)22)6-7-12(13)17(2)15(20)11-5-4-8-16-14(11)18/h4-9H,3H2,1-2H3
Synonyms:	1051U91
Definition date:	1999-07-08
Last modified:	2021-03-01
Identifier:	11-ethyl-6-methyl-9-nitro-6,11-dihydro-5H-pyrido[2,3-b][1,5]benzodiazepin-5-one

SDL

SDL
Name:	2-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-7-prop-2-enyl-1~{H}-purine-6,8-dione
Formula:	C13 H17 N5 O6
SMILES:	NC1=NC2=C(N(CC=C)C(=O)N2[CH]3O[CH](CO)[CH](O)[CH]3O)C(=O)N1
InChi:	InChI=1S/C13H17N5O6/c1-2-3-17-6-9(15-12(14)16-10(6)22)18(13(17)23)11-8(21)7(20)5(4-19)24-11/h2,5,7-8,11,19-21H,1,3-4H2,(H3,14,15,16,22)/t5-,7-,8-,11-/m1/s1
Synonyms:	Loxoribine
Definition date:	2016-07-26
Last modified:	2021-03-01
Release date:	2016-11-02
Identifier:	2-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-7-prop-2-enyl-1~{H}-purine-6,8-dione

ZEZ

ZEZ
Name:	(2Z)-2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-ol
Formula:	C10 H13 N5 O
SMILES:	n2c1c(ncn1)c(nc2)NC/C=C(/C)CO
InChi:	InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2-
Synonyms:	CIS-ZEATIN
Definition date:	2008-03-03
Last modified:	2021-03-01
Identifier:	(2Z)-2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-ol

TLP

TLP
Name:	3-HYDROXY-2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL)-AMINO]-BUTYRIC ACID
Formula:	C12 H19 N2 O8 P
SMILES:	O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)C(O)C
InChi:	InChI=1S/C12H19N2O8P/c1-6-11(16)9(4-14-10(7(2)15)12(17)18)8(3-13-6)5-22-23(19,20)21/h3,7,10,14-16H,4-5H2,1-2H3,(H,17,18)(H2,19,20,21)
Synonyms:	N-PYRIDOXYL-THREONINE-5-MONOPHOSPHATE
Definition date:	2002-07-17
Last modified:	2021-03-01
Identifier:	N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)threonine

OBP

OBP
Name:	2'-HYDROXY-1,1'-BIPHENYL-2-SULFINIC ACID
Formula:	C12 H10 O3 S
SMILES:	O=S(O)c2c(c1ccccc1O)cccc2
InChi:	InChI=1S/C12H10O3S/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)16(14)15/h1-8,13H,(H,14,15)
Synonyms:	2'-HYDROXYBIPHENYL-2-SULFINIC ACID
Definition date:	2004-10-15
Last modified:	2021-03-01
Identifier:	2'-hydroxybiphenyl-2-sulfinic acid

V6D

V6D
Name:	(3S,6Z,8E,11S,15R)-15-amino-3-[(1E,3E,5E)-7-(dimethylamino)-2,5-dimethylhepta-1,3,5-trien-1-yl]-9,11-dimethyl-4,12-dioxa-20-thia-21-azabicyclo[16.2.1]henicosa-1(21),6,8,18-tetraene-5,13-dione
Formula:	C30 H43 N3 O4 S
SMILES:	C1(=CC=CC(=O)OC(Cc2scc(CCC(N)CC(=O)OC(C1)C)n2)[C@H]=C(C)C=[C@H]C(C)=[C@H]CN(C)C)C
InChi:	InChI=1S/C30H43N3O4S/c1-21(14-15-33(5)6)10-11-23(3)17-27-19-28-32-26(20-38-28)13-12-25(31)18-30(35)36-24(4)16-22(2)8-7-9-29(34)37-27/h7-11,14,17,20,24-25,27H,12-13,15-16,18-19,31H2,1-6H3/b9-7-,11-10+,21-14+,22-8+,23-17+/t24-,25+,27+/m0/s1
Synonyms:	des-methyl Pateamine A
Definition date:	2020-07-07
Last modified:	2021-03-01
Release date:	2021-01-06
Identifier:	(3S,6Z,8E,11S,15R)-15-amino-3-[(1E,3E,5E)-7-(dimethylamino)-2,5-dimethylhepta-1,3,5-trien-1-yl]-9,11-dimethyl-4,12-dioxa-20-thia-21-azabicyclo[16.2.1]henicosa-1(21),6,8,18-tetraene-5,13-dione

3FQ

3FQ
Name:	(2S)-1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENOXY}PROPAN-2-OL
Formula:	C22 H25 F4 N5 O3
SMILES:	FC(F)(F)c1cc(c(F)cc1)NC3(O)N=CNC(Nc2ccc(OCC(O)CN(C)C)cc2)=C3
InChi:	InChI=1S/C22H25F4N5O3/c1-31(2)11-16(32)12-34-17-6-4-15(5-7-17)29-20-10-21(33,28-13-27-20)30-19-9-14(22(24,25)26)3-8-18(19)23/h3-10,13,16,29-30,32-33H,11-12H2,1-2H3,(H,27,28)/t16-,21+/m0/s1
Synonyms:	1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENOXY}PROPAN-2-OL
Definition date:	2002-06-11
Last modified:	2021-03-01
Identifier:	(4S)-6-[(4-{[(2S)-3-(dimethylamino)-2-hydroxypropyl]oxy}phenyl)amino]-4-{[2-fluoro-5-(trifluoromethyl)phenyl]amino}-1,4-dihydropyrimidin-4-ol

TLS

TLS
Name:	4'-[(1,7'-dimethyl-2'-propyl-1H,3'H-2,5'-bibenzimidazol-3'-yl)methyl]biphenyl-2-carboxylic acid
Formula:	C33 H30 N4 O2
SMILES:	O=C(O)c1ccccc1c2ccc(cc2)Cn3c4cc(cc(c4nc3CCC)C)c6nc5ccccc5n6C
InChi:	InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)
Synonyms:	Telmisartan
Definition date:	2010-11-10
Last modified:	2021-03-01
Identifier:	4'-[(1,7'-dimethyl-2'-propyl-1H,3'H-2,5'-bibenzimidazol-3'-yl)methyl]biphenyl-2-carboxylic acid

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