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KAI

KAI
Name:	3-(CARBOXYMETHYL)-4-ISOPROPENYLPROLINE
Formula:	C10 H15 N O4
SMILES:	O=C(O)C1NCC(C(=C)C)C1CC(=O)O
InChi:	InChI=1S/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/t6-,7+,9-/m0/s1
Synonyms:	KAINATE
Definition date:	1999-09-22
Last modified:	2020-06-17
Identifier:	(3S,4S)-3-(carboxymethyl)-4-(1-methylethenyl)-L-proline

39A

39A
Name:	6-AMINO-3,9-DIMETHYL-9H-PURIN-3-IUM
Formula:	C7 H10 N5
SMILES:	n2c[n+](c1c(ncn1C)c2N)C
InChi:	InChI=1S/C7H9N5/c1-11-3-9-5-6(8)10-4-12(2)7(5)11/h3-4,8H,1-2H3/p+1
Synonyms:	3,9-DIMETHYLADENINE
Definition date:	2003-07-07
Last modified:	2020-06-17
Identifier:	6-amino-3,9-dimethyl-9H-purin-3-ium

KB0

KB0
Name:	2-(4-hydroxyphenyl)-7-methyl-3-phenyl-1H-inden-5-ol
Formula:	C22 H18 O2
SMILES:	c3(c2CC(c1ccc(cc1)O)=C(c2cc(c3)O)c4ccccc4)C
InChi:	InChI=1S/C22H18O2/c1-14-11-18(24)12-21-19(14)13-20(15-7-9-17(23)10-8-15)22(21)16-5-3-2-4-6-16/h2-12,23-24H,13H2,1H3
Synonyms:	KB095285
Definition date:	2015-04-27
Last modified:	2020-06-17
Release date:	2016-06-29
Identifier:	2-(4-hydroxyphenyl)-7-methyl-3-phenyl-1H-inden-5-ol

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

KBP

KBP
Name:	S-[2-(acetylamino)ethyl] (3R)-3-hydroxydecanethioate
Formula:	C14 H27 N O3 S
SMILES:	O=C(SCCNC(=O)C)CC(O)CCCCCCC
InChi:	InChI=1S/C14H27NO3S/c1-3-4-5-6-7-8-13(17)11-14(18)19-10-9-15-12(2)16/h13,17H,3-11H2,1-2H3,(H,15,16)/t13-/m1/s1
Synonyms:	3-hydroxydecanoyl-N-acetylcysteamine
Definition date:	2012-07-03
Last modified:	2020-06-17
Release date:	2012-11-23
Identifier:	S-[2-(acetylamino)ethyl] (3R)-3-hydroxydecanethioate

KBR

KBR
Name:	Icaridin
Formula:	C12 H23 N O3
SMILES:	CC[CH](C)OC(=O)N1CCCC[CH]1CCO
InChi:	InChI=1S/C12H23NO3/c1-3-10(2)16-12(15)13-8-5-4-6-11(13)7-9-14/h10-11,14H,3-9H2,1-2H3/t10-,11+/m1/s1
Synonyms:	Picaridin
Definition date:	2015-11-04
Last modified:	2020-06-17
Release date:	2016-08-31
Identifier:	[(2~{R})-butan-2-yl] (2~{S})-2-(2-hydroxyethyl)piperidine-1-carboxylate

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

KCS

KCS
Name:	carbonotrithioic acid
Formula:	C H2 S3
SMILES:	S=C(S)S
InChi:	InChI=1S/CH2S3/c2-1(3)4/h(H2,2,3,4)
Synonyms:	Trithiocarbonic acid
Definition date:	2009-10-19
Last modified:	2020-06-17
Identifier:	carbonotrithioic acid

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

O33

O33
Name:	(4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-S-methyl- L-cysteinyl}amino)-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Formula:	C40 H45 N5 O7 S2
SMILES:	O=C(NC2c1ccccc1CC2O)C6N(C(=O)C(O)C(NC(=O)C(NC(=O)COc4c3ccncc3ccc4)CSC)Cc5ccccc5)CSC6(C)C
InChi:	InChI=1S/C40H45N5O7S2/c1-40(2)36(38(50)44-34-28-14-8-7-12-25(28)19-31(34)46)45(23-54-40)39(51)35(48)29(18-24-10-5-4-6-11-24)43-37(49)30(22-53-3)42-33(47)21-52-32-15-9-13-26-20-41-17-16-27(26)32/h4-17,20,29-31,34-36,46,48H,18-19,21-23H2,1-3H3,(H,42,47)(H,43,49)(H,44,50)/t29-,30-,31+,34-,35-,36+/m0/s1
Synonyms:	KNI-10033
Definition date:	2007-04-18
Last modified:	2020-06-17
Identifier:	(4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-S-methyl-L-cysteinyl}amino)-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide

O34

O34
Name:	yersiniabactin
Formula:	C21 H27 N3 O4 S3
SMILES:	N1=C(SCC1C2NC(CS2)C(O)C(C3=NC(CS3)(C(O)=O)C)(C)C)c4c(O)cccc4
InChi:	InChI=1S/C21H27N3O4S3/c1-20(2,18-24-21(3,10-31-18)19(27)28)15(26)12-8-30-17(22-12)13-9-29-16(23-13)11-6-4-5-7-14(11)25/h4-7,12-13,15,17,22,25-26H,8-10H2,1-3H3,(H,27,28)/t12-,13+,15+,17+,21+/m0/s1
Synonyms:	(4S)-2-[(1S)-1-hydroxy-1-{(2R,4R)-2-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazolidin-4-yl}-2-met hylpropan-2-yl]-4-methyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid
Definition date:	2019-06-05
Last modified:	2020-06-17
Release date:	2020-03-04
Identifier:	(4S)-2-[(1S)-1-hydroxy-1-{(2R,4R)-2-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazolidin-4-yl}-2-methylpropan-2-yl]-4-methyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid

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

O48

O48
Name:	decyl sulfamate
Formula:	C10 H23 N O3 S
SMILES:	O=S(=O)(OCCCCCCCCCC)N
InChi:	InChI=1S/C10H23NO3S/c1-2-3-4-5-6-7-8-9-10-14-15(11,12)13/h2-10H2,1H3,(H2,11,12,13)
Synonyms:	n-decyl sulfamate
Definition date:	2009-07-20
Last modified:	2020-06-17
Identifier:	decyl sulfamate

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

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