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LJ1

LJ1
Name:	2,6-dimethyl-4-[(E)-2-phenylethenyl]phenol
Formula:	C16 H16 O
SMILES:	Oc2c(cc(C=Cc1ccccc1)cc2C)C
InChi:	InChI=1S/C16H16O/c1-12-10-15(11-13(2)16(12)17)9-8-14-6-4-3-5-7-14/h3-11,17H,1-2H3/b9-8+
Synonyms:	3,5-Dimethyl-4-hydroxystilbene
Definition date:	2008-03-25
Last modified:	2020-06-17
Identifier:	2,6-dimethyl-4-[(E)-2-phenylethenyl]phenol

LJ3

LJ3
Name:	3,5-dibromobiphenyl-4-ol
Formula:	C12 H8 Br2 O
SMILES:	Brc1cc(cc(Br)c1O)c2ccccc2
InChi:	InChI=1S/C12H8Br2O/c13-10-6-9(7-11(14)12(10)15)8-4-2-1-3-5-8/h1-7,15H
Synonyms:	3,5-Dibromo-4-hydroxybiphenyl
Definition date:	2008-03-25
Last modified:	2020-06-17
Identifier:	3,5-dibromobiphenyl-4-ol

LJ4

LJ4
Name:	2,6-dibromo-4-phenoxyphenol
Formula:	C12 H8 Br2 O2
SMILES:	Brc2cc(Oc1ccccc1)cc(Br)c2O
InChi:	InChI=1S/C12H8Br2O2/c13-10-6-9(7-11(14)12(10)15)16-8-4-2-1-3-5-8/h1-7,15H
Synonyms:	1,3-Dibromo-2-hydroxy-5-phenoxybenzene
Definition date:	2008-03-25
Last modified:	2020-06-17
Identifier:	2,6-dibromo-4-phenoxyphenol

3AA

3AA
Name:	3-AMINOPYRIDINE-ADENINE DINUCLEOTIDE PHOSPHATE
Formula:	C20 H29 N7 O16 P3
SMILES:	Nc1ccc[n+](c1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
InChi:	InChI=1S/C20H28N7O16P3/c21-9-2-1-3-26(4-9)19-15(30)13(28)10(40-19)5-38-45(34,35)43-46(36,37)39-6-11-14(29)16(42-44(31,32)33)20(41-11)27-8-25-12-17(22)23-7-24-18(12)27/h1-4,7-8,10-11,13-16,19-20,28-30H,5-6,21H2,(H5-,22,23,24,31,32,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1
Synonyms:	ADENOSINE 5'-(TRIHYDROGEN DIPHOSPHATE) 2'-(DIHYDROGEN PHOSPHATE)ESTER WITH 3-(AMINO)-1-BETA-D-RIBOFURANOSYLPYRIDINIUM INNER SALT
Definition date:	2000-06-27
Last modified:	2020-06-17
Identifier:	[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-oxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(3-aminopyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate

3AG

3AG
Name:	2-[METHYL-(4-METHYL-PENT-3-ENYL)-AMINO]-ETHYL-DIPHOSPHATE
Formula:	C9 H18 N O7 P2
SMILES:	CN(CCO[P]([O-])(=O)O[P]([O-])([O-])=O)CCC=C(C)C
InChi:	InChI=1S/C9H21NO7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5H,4,6-8H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3
Synonyms:	3-AZA-2,3-DIHYDROGERANYL DIPHOSPHATE
Definition date:	2002-11-06
Last modified:	2020-06-17
Identifier:	[2-(methyl-(4-methylpent-3-enyl)amino)ethoxy-oxido-phosphoryl] phosphate

3AM

3AM
Name:	[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
Formula:	C10 H14 N5 O7 P
SMILES:	O=P(O)(O)OC3C(OC(n2cnc1c(ncnc12)N)C3O)CO
InChi:	InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
Synonyms:	3'-AMP
Definition date:	2008-01-23
Last modified:	2020-06-17
Identifier:	3'-adenylic acid

3AW

3AW
Name:	6-METHYL-1,3,5-TRIAZINE-2,4-DIAMINE
Formula:	C4 H7 N5
SMILES:	n1c(nc(nc1C)N)N
InChi:	InChI=1S/C4H7N5/c1-2-7-3(5)9-4(6)8-2/h1H3,(H4,5,6,7,8,9)
Synonyms:	ACETOGUANAMINE
Definition date:	2009-11-13
Last modified:	2020-06-17
Identifier:	6-methyl-1,3,5-triazine-2,4-diamine

3AX

3AX
Name:	1H-pyrazol-5-amine
Formula:	C3 H5 N3
SMILES:	n1ccc(N)n1
InChi:	InChI=1S/C3H5N3/c4-3-1-2-5-6-3/h1-2H,(H3,4,5,6)
Synonyms:	3-Aminopyrazole
Definition date:	2013-10-23
Last modified:	2020-06-17
Release date:	2013-11-06
Identifier:	1H-pyrazol-5-amine

3B5

3B5
Name:	AIK-18/51
Formula:	C30 H38 N9 O4 S
SMILES:	O=C(Nc1nc(C(=O)NCCC[NH+](C)C)c(s1)C(C)C)c4cc(NC(=O)c3cc(NC(=O)c2cccnc2)cn3C)cn4C
InChi:	InChI=1S/C30H37N9O4S/c1-18(2)25-24(29(43)32-11-8-12-37(3)4)35-30(44-25)36-28(42)23-14-21(17-39(23)6)34-27(41)22-13-20(16-38(22)5)33-26(40)19-9-7-10-31-15-19/h7,9-10,13-18H,8,11-12H2,1-6H3,(H,32,43)(H,33,40)(H,34,41)(H,35,36,42)/p+1
Synonyms:	N,N-dimethyl-3-[({2-[({1-methyl-4-[({1-methyl-4-[(pyridin-3-ylcarbonyl)amino]-1H-pyrrol-2-yl}carbonyl)amino]-1H-pyrrol- 2-yl}carbonyl)amino]-5-(propan-2-yl)-1,3-thiazol-4-yl}carbonyl)amino]propan-1-aminium
Definition date:	2014-07-17
Last modified:	2020-06-17
Release date:	2014-07-30
Identifier:	N,N-dimethyl-3-[({2-[({1-methyl-4-[({1-methyl-4-[(pyridin-3-ylcarbonyl)amino]-1H-pyrrol-2-yl}carbonyl)amino]-1H-pyrrol-2-yl}carbonyl)amino]-5-(propan-2-yl)-1,3-thiazol-4-yl}carbonyl)amino]propan-1-aminium

3BK

3BK
Name:	(2R,3R,4S,5R)-2-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Formula:	C17 H18 Cl2 N6 O4
SMILES:	Clc1ccc(cc1Cl)CNc3nc2c(ncnc2n3C4OC(C(O)C4O)CO)N
InChi:	InChI=1S/C17H18Cl2N6O4/c18-8-2-1-7(3-9(8)19)4-21-17-24-11-14(20)22-6-23-15(11)25(17)16-13(28)12(27)10(5-26)29-16/h1-3,6,10,12-13,16,26-28H,4-5H2,(H,21,24)(H2,20,22,23)/t10-,12-,13-,16-/m1/s1
Synonyms:	8-[(3,4-dichlorobenzyl)amino]adenosine
Definition date:	2009-01-28
Last modified:	2020-06-17
Identifier:	8-[(3,4-dichlorobenzyl)amino]adenosine

3BS

3BS
Name:	3-chloro-4-{[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)carbamothioyl]amino}benzenesulfonamide
Formula:	C16 H25 Cl N4 O3 S2
SMILES:	O=S(=O)(N)c1ccc(c(Cl)c1)NC(=S)NC2CC(N(O)C(C)(C)C2)(C)C
InChi:	InChI=1S/C16H25ClN4O3S2/c1-15(2)8-10(9-16(3,4)21(15)22)19-14(25)20-13-6-5-11(7-12(13)17)26(18,23)24/h5-7,10,22H,8-9H2,1-4H3,(H2,18,23,24)(H2,19,20,25)
Synonyms:	(4-{[(2-chloro-4-sulfamoylphenyl)carbamothioyl]amino}-2,2,6,6-tetramethylpiperidin-1-yl)oxidanyl
Definition date:	2008-09-12
Last modified:	2020-06-17
Identifier:	3-chloro-4-{[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)carbamothioyl]amino}benzenesulfonamide

3BT

3BT
Name:	2-{2-[3-(2-CARBAMIMIDOYLSULFANYL-ETHYL)-PHENYL]-ETHYL}-ISOTHIOUREA
Formula:	C12 H18 N4 S2
SMILES:	S(C(=[N@H])N)CCc1cccc(c1)CCSC(=[N@H])N
InChi:	InChI=1S/C12H18N4S2/c13-11(14)17-6-4-9-2-1-3-10(8-9)5-7-18-12(15)16/h1-3,8H,4-7H2,(H3,13,14)(H3,15,16)
Synonyms:	S,S'-(1,3-PHENYLENE-BIS(1,2-ETHANEDIYL))BIS-ISOTHIOUREA
Definition date:	1999-09-23
Last modified:	2020-06-17
Identifier:	benzene-1,3-diyldiethane-2,1-diyl bis(imidothiocarbamate)

3C0

3C0
Name:	N-methyl scopolamine
Formula:	C18 H24 N O4
SMILES:	O=C(OC1CC2[N+](C(C1)C3OC23)(C)C)C(c4ccccc4)CO
InChi:	InChI=1S/C18H24NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17,20H,8-10H2,1-2H3/q+1/t12-,13-,14-,15+,16-,17+/m1/s1
Synonyms:	(1R,2R,4S,5S,7s)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0~2,4~]nonane
Definition date:	2014-07-23
Last modified:	2020-06-17
Release date:	2014-11-26
Identifier:	(1R,2R,4S,5S,7s)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0~2,4~]nonane

3DG

3DG
Name:	9-(3-DEOXY-BETA-D-RIBOFURANOSYL)GUANINE
Formula:	C10 H13 N5 O4
SMILES:	O=C1c2ncn(c2N=C(N)N1)C3OC(CC3O)CO
InChi:	InChI=1S/C10H13N5O4/c11-10-13-7-6(8(18)14-10)12-3-15(7)9-5(17)1-4(2-16)19-9/h3-5,9,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,9+/m0/s1
Synonyms:	3-DEOXYGUANOSINE
Definition date:	2003-11-10
Last modified:	2020-06-17
Identifier:	3'-deoxyguanosine

3DH

3DH
Name:	5'-S-ethyl-5'-thioadenosine
Formula:	C12 H17 N5 O3 S
SMILES:	n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CSCC)N
InChi:	InChI=1S/C12H17N5O3S/c1-2-21-3-6-8(18)9(19)12(20-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,2-3H2,1H3,(H2,13,14,15)/t6-,8-,9-,12-/m1/s1
Synonyms:	S-adenosylethane
Definition date:	2008-06-20
Last modified:	2020-06-17
Identifier:	5'-S-ethyl-5'-thioadenosine

3DU

3DU
Name:	4-hydroxy-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridin-2(1H)-one
Formula:	C10 H14 N O9 P
SMILES:	O=P(O)(O)OCC2OC(N1C(=O)C=C(O)C=C1)C(O)C2O
InChi:	InChI=1S/C10H14NO9P/c12-5-1-2-11(7(13)3-5)10-9(15)8(14)6(20-10)4-19-21(16,17)18/h1-3,6,8-10,12,14-15H,4H2,(H2,16,17,18)/t6-,8-,9-,10-/m1/s1
Synonyms:	3-deazauridine 5'-monophosphate
Definition date:	2013-12-05
Last modified:	2020-06-17
Release date:	2013-12-18
Identifier:	4-hydroxy-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridin-2(1H)-one

J71

J71
Name:	4-{[(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl}benzenesulfonamide
Formula:	C12 H13 N5 O5 S
SMILES:	O=S(=O)(N)c1ccc(cc1)CNc2ncnc(OC)c2[N+]([O-])=O
InChi:	InChI=1S/C12H13N5O5S/c1-22-12-10(17(18)19)11(15-7-16-12)14-6-8-2-4-9(5-3-8)23(13,20)21/h2-5,7H,6H2,1H3,(H2,13,20,21)(H,14,15,16)
Synonyms:	4-{[N-(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl}benzenesulfonamide
Definition date:	2010-04-22
Last modified:	2020-06-17
Identifier:	4-{[(6-methoxy-5-nitropyrimidin-4-yl)amino]methyl}benzenesulfonamide

J76

J76
Name:	(5R,6S,7S)-5,6-dihydroxy-7-(octanoylamino)-N-(4-pentylphenyl)-8-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)te trahydro-2H-pyran-2-yl]oxy}octanamide
Formula:	C33 H56 N2 O10
SMILES:	CCCCCCCC(NC(COC1C(C(C(C(O1)CO)O)O)O)C(O)C(O)CCCC(=O)Nc2ccc(cc2)CCCCC)=O
InChi:	InChI=1S/C33H56N2O10/c1-3-5-7-8-10-14-28(39)35-24(21-44-33-32(43)31(42)30(41)26(20-36)45-33)29(40)25(37)13-11-15-27(38)34-23-18-16-22(17-19-23)12-9-6-4-2/h16-19,24-26,29-33,36-37,40-43H,3-15,20-21H2,1-2H3,(H,34,38)(H,35,39)/t24-,25+,26+,29-,30-,31-,32+,33-/m0/s1
Synonyms:	aGSA[8,P5p]
Definition date:	2018-01-19
Last modified:	2020-06-17
Release date:	2019-01-30
Identifier:	(5R,6S,7S)-5,6-dihydroxy-7-(octanoylamino)-N-(4-pentylphenyl)-8-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octanamide (non-preferred name)

J78

J78
Name:	(METHYLPYRIDAZINE PIPERIDINE PROPYLOXYPHENYL)ETHYLACETATE
Formula:	C22 H29 N3 O3
SMILES:	O=C(OCC)c3ccc(OCCCC2CCN(c1nnc(cc1)C)CC2)cc3
InChi:	InChI=1S/C22H29N3O3/c1-3-27-22(26)19-7-9-20(10-8-19)28-16-4-5-18-12-14-25(15-13-18)21-11-6-17(2)23-24-21/h6-11,18H,3-5,12-16H2,1-2H3
Synonyms:	R78206
Definition date:	1999-07-08
Last modified:	2020-06-17
Identifier:	ethyl 4-{3-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]propoxy}benzoate

3EV

3EV
Name:	(1S,3S,5Z,7E,14beta,17alpha)-9,10-secocholesta-5,7,10-triene-1,3,25-triol
Formula:	C27 H44 O3
SMILES:	OC3C(=C)C(=C/C=C1CCCC2(C)C(C(C)CCCC(O)(C)C)CCC12)CC(O)C3
InChi:	InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22+,23-,24+,25+,27-/m1/s1
Synonyms:	1alpha,25-dihydroxy-3-epi-vitamin D3
Definition date:	2009-09-30
Last modified:	2020-06-17
Identifier:	(1S,3S,5Z,7E,14beta,17alpha)-9,10-secocholesta-5,7,10-triene-1,3,25-triol

3F1

3F1
Name:	N-{[4-(benzyloxy)phenyl](methyl)-lambda~4~-sulfanylidene}-4-methylbenzenesulfonamide
Formula:	C21 H21 N O3 S2
SMILES:	Cc1ccc(cc1)[S](=O)(=O)N=[S](C)c2ccc(OCc3ccccc3)cc2
InChi:	InChI=1S/C21H21NO3S2/c1-17-8-14-21(15-9-17)27(23,24)22-26(2)20-12-10-19(11-13-20)25-16-18-6-4-3-5-7-18/h3-15H,16H2,1-2H3/t26-/m1/s1
Synonyms:	N-{[4-(benzyloxy)phenyl](methyl)-lambda}-4-methylbenzenesulfonamide
Definition date:	2010-01-18
Last modified:	2020-06-17
Identifier:	4-methyl-N-[(R)-methyl-(4-phenylmethoxyphenyl)-$l^{4}-sulfanylidene]benzenesulfonamide

3FP

3FP
Name:	(2R)-1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]PHENOXY}PROPAN-2-OL
Formula:	C22 H23 F4 N5 O2
SMILES:	FC(F)(F)c1cc(c(F)cc1)Nc3ncnc(Nc2ccc(OCC(O)CN(C)C)cc2)c3
InChi:	InChI=1S/C22H23F4N5O2/c1-31(2)11-16(32)12-33-17-6-4-15(5-7-17)29-20-10-21(28-13-27-20)30-19-9-14(22(24,25)26)3-8-18(19)23/h3-10,13,16,32H,11-12H2,1-2H3,(H2,27,28,29,30)/t16-/m1/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:	2020-06-17
Identifier:	(2R)-1-(dimethylamino)-3-{4-[(6-{[2-fluoro-5-(trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]phenoxy}propan-2-ol

3FR

3FR
Name:	3'-chloro-5'-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazolo[4,3-c]pyridin-1-yl)biphenyl-2-carboxamide
Formula:	C28 H24 Cl N5 O
SMILES:	O=C(N)c1ccccc1c2cc(cc(Cl)c2)n5nc(c3c5cc(nc3)NC(c4ccccc4)C)C
InChi:	InChI=1S/C28H24ClN5O/c1-17(19-8-4-3-5-9-19)32-27-15-26-25(16-31-27)18(2)33-34(26)22-13-20(12-21(29)14-22)23-10-6-7-11-24(23)28(30)35/h3-17H,1-2H3,(H2,30,35)(H,31,32)/t17-/m0/s1
Synonyms:	3'-chloro-5'-[3-methyl-6-(1-phenyl-ethylamino)-pyrazolo[4,3-c]pyridin-1-yl]-biphenyl-2-carboxylic acid amide
Definition date:	2008-06-16
Last modified:	2020-06-17
Identifier:	3'-chloro-5'-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazolo[4,3-c]pyridin-1-yl)biphenyl-2-carboxamide

3G0

3G0
Name:	tetracyanoplatinate(II)
Formula:	C4 N4 Pt
SMILES:	N#C[Pt-2](C#N)(C#N)C#N
InChi:	InChI=1S/4CN.Pt/c4*1-2
Synonyms:	[Pt(CN)4]2-
Definition date:	2014-08-12
Last modified:	2020-06-17
Release date:	2019-07-10
Identifier:	tetrakis(cyano-kappaC)platinate(2-)

3GO

3GO
Name:	4-[[(2R,3S,4R,5R)-5-[6-amino-8-(quinolin-6-ylmethylamino)purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxymethyl]benzonitri le
Formula:	C28 H26 N8 O4
SMILES:	N#Cc1ccc(cc1)COCC6OC(n3c(nc2c(ncnc23)N)NCc5cc4cccnc4cc5)C(O)C6O
InChi:	InChI=1S/C28H26N8O4/c29-11-16-3-5-17(6-4-16)13-39-14-21-23(37)24(38)27(40-21)36-26-22(25(30)33-15-34-26)35-28(36)32-12-18-7-8-20-19(10-18)2-1-9-31-20/h1-10,15,21,23-24,27,37-38H,12-14H2,(H,32,35)(H2,30,33,34)/t21-,23-,24-,27-/m1/s1
Synonyms:	5'-O-(4-cyanobenzyl)-8-[(quinolin-6-ylmethyl)amino]adenosine
Definition date:	2009-01-28
Last modified:	2020-06-17
Identifier:	5'-O-(4-cyanobenzyl)-8-[(quinolin-6-ylmethyl)amino]adenosine

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