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16N

16N
Name:	2,3-dihydro-1H-indene
Formula:	C9 H10
SMILES:	c1cccc2c1CCC2
InChi:	InChI=1S/C9H10/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-5H,3,6-7H2
Synonyms:	indan
Definition date:	2012-10-22
Last modified:	2021-03-01
Release date:	2013-10-30
Identifier:	2,3-dihydro-1H-indene

16R

16R
Name:	(methylsulfanyl)benzene
Formula:	C7 H8 S
SMILES:	CSc1ccccc1
InChi:	InChI=1S/C7H8S/c1-8-7-5-3-2-4-6-7/h2-6H,1H3
Synonyms:	methyl phenyl sulfide
Definition date:	2012-10-22
Last modified:	2021-03-01
Release date:	2013-10-30
Identifier:	(methylsulfanyl)benzene

16Z

16Z
Name:	(2S,3S,4R,5S)-2-(4-methoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol
Formula:	C13 H19 N O3
SMILES:	OC2C(c1ccc(OC)cc1)N(C)C(C)C2O
InChi:	InChI=1S/C13H19NO3/c1-8-12(15)13(16)11(14(8)2)9-4-6-10(17-3)7-5-9/h4-8,11-13,15-16H,1-3H3/t8-,11-,12+,13-/m0/s1
Synonyms:	4-epi-(+)-Codonopsinine
Definition date:	2013-03-08
Last modified:	2021-03-01
Release date:	2013-09-18
Identifier:	(2S,3S,4R,5S)-2-(4-methoxyphenyl)-1,5-dimethylpyrrolidine-3,4-diol

173

173
Name:	BENZOYL-FORMIC ACID
Formula:	C8 H6 O3
SMILES:	O=C(C(=O)O)c1ccccc1
InChi:	InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)
Synonyms:	OXO(PHENYL)ACETIC ACID
Definition date:	2004-04-09
Last modified:	2021-03-01
Identifier:	oxo(phenyl)acetic acid

GUI

GUI
Name:	5-CHLORO-N-[2-METHOXY-4-[4-(4-METHYLPIPERAZIN-1-YL)PIPERIDIN-1-YL]PHENYL]-N'-(2-PROPAN-2-YLSULFONYLPHENYL)PYRIMIDINE-2,4-DIAMINE
Formula:	C30 H40 Cl N7 O3 S
SMILES:	O=S(=O)(c1ccccc1Nc2nc(ncc2Cl)Nc3ccc(cc3OC)N5CCC(N4CCN(CC4)C)CC5)C(C)C
InChi:	InChI=1S/C30H40ClN7O3S/c1-21(2)42(39,40)28-8-6-5-7-26(28)33-29-24(31)20-32-30(35-29)34-25-10-9-23(19-27(25)41-4)37-13-11-22(12-14-37)38-17-15-36(3)16-18-38/h5-10,19-22H,11-18H2,1-4H3,(H2,32,33,34,35)
Synonyms:	4-[1-(4-{[5-CHLORO-4-({2-[(1-METHYLETHYL)SULFONYL]PHENYL}AMINO)PYRIMIDIN-2-YL]AMINO}-3-METHOXYPHENYL)PIPERIDIN-4-YL]-1-METHYLPIPERAZIN-1-IUM
Definition date:	2010-04-08
Last modified:	2021-03-01
Identifier:	5-chloro-N~2~-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}-N~4~-{2-[(1-methylethyl)sulfonyl]phenyl}pyrimidine-2,4-diamine

GUS

GUS
Name:	(E)-N-[(5-carbamimidamido-2-hydroxyphenyl)methylidene]-L-alanine
Formula:	C11 H14 N4 O3
SMILES:	C[CH](N=Cc1cc(NC(N)=N)ccc1O)C(O)=O
InChi:	InChI=1S/C11H14N4O3/c1-6(10(17)18)14-5-7-4-8(15-11(12)13)2-3-9(7)16/h2-6,16H,1H3,(H,17,18)(H4,12,13,15)/b14-5+/t6-/m0/s1
Synonyms:	m-guanidinosalicylidene-L-alanine
Definition date:	2009-12-03
Last modified:	2021-03-01
Identifier:	(2S)-2-[(E)-(5-carbamimidamido-2-hydroxy-phenyl)methylideneamino]propanoic acid

17S

17S
Name:	N-({(2E)-2-[(4-methoxyphenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucopyranosylamine
Formula:	C15 H21 N3 O6 S
SMILES:	S=C(NC1OC(C(O)C(O)C1O)CO)N/N=C/c2ccc(OC)cc2
InChi:	InChI=1S/C15H21N3O6S/c1-23-9-4-2-8(3-5-9)6-16-18-15(25)17-14-13(22)12(21)11(20)10(7-19)24-14/h2-6,10-14,19-22H,7H2,1H3,(H2,17,18,25)/b16-6+/t10-,11-,12+,13-,14-/m1/s1
Synonyms:	4-methoxybenzaldehyde-4-(beta-D-glucopyranosyl) thiosemicarbazone
Definition date:	2010-05-03
Last modified:	2021-03-01
Identifier:	N-{[(2E)-2-(4-methoxybenzylidene)hydrazinyl]carbothioyl}-beta-D-glucopyranosylamine

180

180
Name:	2-(S)-[N-(3-PYRIDYLSULFONYL)AMINO]-3-[[2-CARBONYL-5-[2-(PIPERIDIN-4-YL)ETHYL]-THIENO[2,3-B]THIOPHENEYL]AMINO]-PROPIONIC ACID
Formula:	C22 H26 N4 O5 S3
SMILES:	O=S(=O)(c1cccnc1)NC(C(=O)O)CNC(=O)c2sc3sc(cc3c2)CCC4CCNCC4
InChi:	InChI=1S/C22H26N4O5S3/c27-20(25-13-18(21(28)29)26-34(30,31)17-2-1-7-24-12-17)19-11-15-10-16(32-22(15)33-19)4-3-14-5-8-23-9-6-14/h1-2,7,10-12,14,18,23,26H,3-6,8-9,13H2,(H,25,27)(H,28,29)/t18-/m1/s1
Synonyms:	MERCK L739758
Definition date:	2004-07-20
Last modified:	2021-03-01
Identifier:	3-({[5-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-2-yl]carbonyl}amino)-N-(pyridin-3-ylsulfonyl)-D-alanine

184

184
Name:	6-[HYDROXY-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTALEN-2-YL)-METHYL]-NAPHTALENE-2-CARBOXYLIC ACID
Formula:	C26 H28 O3
SMILES:	O=C(O)c2ccc1cc(ccc1c2)C(O)c3ccc4c(c3)C(CCC4(C)C)(C)C
InChi:	InChI=1S/C26H28O3/c1-25(2)11-12-26(3,4)22-15-19(9-10-21(22)25)23(27)18-7-5-17-14-20(24(28)29)8-6-16(17)13-18/h5-10,13-15,23,27H,11-12H2,1-4H3,(H,28,29)/t23-/m0/s1
Synonyms:	BMS184394
Definition date:	2000-08-08
Last modified:	2021-03-01
Identifier:	6-[(S)-hydroxy(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]naphthalene-2-carboxylic acid

GVA

GVA
Name:	5-{[AMINO(IMINO)METHYL]AMINO}PENTANOIC ACID
Formula:	C6 H13 N3 O2
SMILES:	O=C(O)CCCCNC(=[N@H])N
InChi:	InChI=1S/C6H13N3O2/c7-6(8)9-4-2-1-3-5(10)11/h1-4H2,(H,10,11)(H4,7,8,9)
Synonyms:	5-GUANIDINOVALERIC ACID
Definition date:	2006-10-12
Last modified:	2021-03-01
Identifier:	5-carbamimidamidopentanoic acid

18S

18S
Name:	N-({(2E)-2-[(4-methylphenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucopyranosylamine
Formula:	C15 H21 N3 O5 S
SMILES:	S=C(NC1OC(C(O)C(O)C1O)CO)N/N=C/c2ccc(cc2)C
InChi:	InChI=1S/C15H21N3O5S/c1-8-2-4-9(5-3-8)6-16-18-15(24)17-14-13(22)12(21)11(20)10(7-19)23-14/h2-6,10-14,19-22H,7H2,1H3,(H2,17,18,24)/b16-6+/t10-,11-,12+,13-,14-/m1/s1
Synonyms:	4-methylbenzaldehyde-4-(beta-D-glucopyranosyl) thiosemicarbazone
Definition date:	2010-05-03
Last modified:	2021-03-01
Identifier:	N-{[(2E)-2-(4-methylbenzylidene)hydrazinyl]carbothioyl}-beta-D-glucopyranosylamine

GW0

GW0
Name:	{4-[({2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl}methyl)sulfanyl]-2-methylphenoxy}acetic acid
Formula:	C21 H17 F4 N O3 S2
SMILES:	O=C(O)COc3c(cc(SCc1sc(nc1C)c2cc(F)c(cc2)C(F)(F)F)cc3)C
InChi:	InChI=1S/C21H17F4NO3S2/c1-11-7-14(4-6-17(11)29-9-19(27)28)30-10-18-12(2)26-20(31-18)13-3-5-15(16(22)8-13)21(23,24)25/h3-8H,9-10H2,1-2H3,(H,27,28)
Synonyms:	GW 0742
Definition date:	2011-09-02
Last modified:	2021-03-01
Identifier:	{4-[({2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl}methyl)sulfanyl]-2-methylphenoxy}acetic acid

GW8

GW8
Name:	1-(4-{methyl[2-({4-[(methylsulfonyl)methyl]phenyl}amino)pyrimidin-4-yl]amino}phenyl)-3-{3-[(4-methylpiperazin-1-yl)carbonyl]phenyl}urea
Formula:	C32 H36 N8 O4 S
SMILES:	O=C(N1CCN(C)CC1)c5cccc(NC(=O)Nc4ccc(N(c2nc(ncc2)Nc3ccc(cc3)CS(=O)(=O)C)C)cc4)c5
InChi:	InChI=1S/C32H36N8O4S/c1-38-17-19-40(20-18-38)30(41)24-5-4-6-27(21-24)36-32(42)35-26-11-13-28(14-12-26)39(2)29-15-16-33-31(37-29)34-25-9-7-23(8-10-25)22-45(3,43)44/h4-16,21H,17-20,22H2,1-3H3,(H,33,34,37)(H2,35,36,42)
Synonyms:	GW830263A
Definition date:	2012-03-30
Last modified:	2021-03-01
Identifier:	1-(4-{methyl[2-({4-[(methylsulfonyl)methyl]phenyl}amino)pyrimidin-4-yl]amino}phenyl)-3-{3-[(4-methylpiperazin-1-yl)carbonyl]phenyl}urea

GY5

GY5
Name:	5-hydroxy-N-(2-methoxyethyl)-6-oxo-2-[(2S)-1-(phenoxyacetyl)pyrrolidin-2-yl]-1,6-dihydropyrimidine-4-carboxamide
Formula:	C20 H24 N4 O6
SMILES:	N1(CCCC1C2=NC(C(NCCOC)=O)=C(C(N2)=O)O)C(=O)COc3ccccc3
InChi:	InChI=1S/C20H24N4O6/c1-29-11-9-21-19(27)16-17(26)20(28)23-18(22-16)14-8-5-10-24(14)15(25)12-30-13-6-3-2-4-7-13/h2-4,6-7,14,26H,5,8-12H2,1H3,(H,21,27)(H,22,23,28)/t14-/m0/s1
Synonyms:	SRI-29685
Definition date:	2017-06-09
Last modified:	2021-03-01
Release date:	2017-12-27
Identifier:	5-hydroxy-N-(2-methoxyethyl)-6-oxo-2-[(2S)-1-(phenoxyacetyl)pyrrolidin-2-yl]-1,6-dihydropyrimidine-4-carboxamide

GY7

GY7
Name:	2-[(2S)-1-(2,6-difluorobenzene-1-carbonyl)pyrrolidin-2-yl]-5-hydroxy-6-oxo-N-(2-phenylethyl)-1,6-dihydropyrimidine-4-carboxamide
Formula:	C24 H22 F2 N4 O4
SMILES:	c4(F)c(C(N3CCCC3C1=NC(=C(O)C(N1)=O)C(=O)NCCc2ccccc2)=O)c(ccc4)F
InChi:	InChI=1S/C24H22F2N4O4/c25-15-8-4-9-16(26)18(15)24(34)30-13-5-10-17(30)21-28-19(20(31)23(33)29-21)22(32)27-12-11-14-6-2-1-3-7-14/h1-4,6-9,17,31H,5,10-13H2,(H,27,32)(H,28,29,33)/t17-/m0/s1
Synonyms:	SRI-29731
Definition date:	2017-07-11
Last modified:	2021-03-01
Release date:	2017-12-27
Identifier:	2-[(2S)-1-(2,6-difluorobenzene-1-carbonyl)pyrrolidin-2-yl]-5-hydroxy-6-oxo-N-(2-phenylethyl)-1,6-dihydropyrimidine-4-carboxamide

GY9

GY9
Name:	2-{(2S)-1-[(2-chlorophenoxy)acetyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-N-(2-phenoxyethyl)-1,6-dihydropyrimidine-4-carboxamide
Formula:	C25 H25 Cl N4 O6
SMILES:	C=2(NC(C(=C(C(=O)NCCOc1ccccc1)N=2)O)=O)C4CCCN4C(COc3c(cccc3)Cl)=O
InChi:	InChI=1S/C25H25ClN4O6/c26-17-9-4-5-11-19(17)36-15-20(31)30-13-6-10-18(30)23-28-21(22(32)25(34)29-23)24(33)27-12-14-35-16-7-2-1-3-8-16/h1-5,7-9,11,18,32H,6,10,12-15H2,(H,27,33)(H,28,29,34)/t18-/m0/s1
Synonyms:	SRI-29835
Definition date:	2017-06-22
Last modified:	2021-03-01
Release date:	2018-01-17
Identifier:	2-{(2S)-1-[(2-chlorophenoxy)acetyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-N-(2-phenoxyethyl)-1,6-dihydropyrimidine-4-carboxamide

GYR

GYR
Name:	{(2R)-1-[4-({3-METHYL-5-[(PHENYLSULFONYL)METHYL]PHENOXY}METHYL)BENZYL]PYRROLIDIN-2-YL}METHANOL
Formula:	C27 H31 N O4 S
SMILES:	O=S(=O)(c1ccccc1)Cc4cc(cc(OCc2ccc(cc2)CN3C(CCC3)CO)c4)C
InChi:	InChI=1S/C27H31NO4S/c1-21-14-24(20-33(30,31)27-7-3-2-4-8-27)16-26(15-21)32-19-23-11-9-22(10-12-23)17-28-13-5-6-25(28)18-29/h2-4,7-12,14-16,25,29H,5-6,13,17-20H2,1H3/t25-/m1/s1
Synonyms:	PF-543
Definition date:	2014-10-05
Last modified:	2021-03-01
Release date:	2014-10-15
Identifier:	{(2R)-1-[4-({3-methyl-5-[(phenylsulfonyl)methyl]phenoxy}methyl)benzyl]pyrrolidin-2-yl}methanol

GZR

GZR
Name:	1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
Formula:	C25 H26 F N3 O2
SMILES:	COc1cc(ccc1n2cnc(C)c2)C=C3CCCN([CH](C)c4ccc(F)cc4)C3=O
InChi:	InChI=1S/C25H26FN3O2/c1-17-15-28(16-27-17)23-11-6-19(14-24(23)31-3)13-21-5-4-12-29(25(21)30)18(2)20-7-9-22(26)10-8-20/h6-11,13-16,18H,4-5,12H2,1-3H3/b21-13+/t18-/m0/s1
Synonyms:	E-2012
Definition date:	2020-10-15
Last modified:	2021-03-01
Release date:	2021-01-27
Identifier:	1-[(1~{S})-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one

H1N

H1N
Name:	N-[2-OXO-3-((E)-PHENYL{[4-(PIPERIDIN-1-YLMETHYL)PHENYL]IMINO}METHYL)-2,6-DIHYDRO-1H-INDOL-5-YL]ETHANESULFONAMIDE
Formula:	C29 H32 N4 O3 S
SMILES:	O=S(=O)(Nc1ccc2c(c1)C(C(=O)N2)C(=N/c3ccc(cc3)CN4CCCCC4)/c5ccccc5)CC
InChi:	InChI=1S/C29H32N4O3S/c1-2-37(35,36)32-24-15-16-26-25(19-24)27(29(34)31-26)28(22-9-5-3-6-10-22)30-23-13-11-21(12-14-23)20-33-17-7-4-8-18-33/h3,5-6,9-16,19,27,32H,2,4,7-8,17-18,20H2,1H3,(H,31,34)/b30-28+/t27-/m0/s1
Synonyms:	HESPERADIN
Definition date:	2004-12-15
Last modified:	2021-03-01
Identifier:	N-{(3S)-2-oxo-3-[(Z)-phenyl{[4-(piperidin-1-ylmethyl)phenyl]imino}methyl]-2,3-dihydro-1H-indol-5-yl}ethanesulfonamide

H26

H26
Name:	{2-[2-(6-oxo-1,6-dihydro-9H-purin-9-yl)ethoxy]ethyl}phosphonic acid
Formula:	C9 H13 N4 O5 P
SMILES:	O=P(O)(O)CCOCCn1c2N=CNC(=O)c2nc1
InChi:	InChI=1S/C9H13N4O5P/c14-9-7-8(10-5-11-9)13(6-12-7)1-2-18-3-4-19(15,16)17/h5-6H,1-4H2,(H,10,11,14)(H2,15,16,17)
Synonyms:	9-(2-phosphonoethoxyethyl)hypoxanthine
Definition date:	2009-03-04
Last modified:	2021-03-01
Identifier:	{2-[2-(6-oxo-1,6-dihydro-9H-purin-9-yl)ethoxy]ethyl}phosphonic acid

39H

39H
Name:	2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)-N-(6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)acetamide
Formula:	C23 H21 N3 O3
SMILES:	O=C2c1ccccc1C(=NN2C)CC(=O)Nc5cc3c(oc4c3CCCC4)cc5
InChi:	InChI=1S/C23H21N3O3/c1-26-23(28)17-8-3-2-6-15(17)19(25-26)13-22(27)24-14-10-11-21-18(12-14)16-7-4-5-9-20(16)29-21/h2-3,6,8,10-12H,4-5,7,9,13H2,1H3,(H,24,27)
Synonyms:	D67
Definition date:	2014-07-10
Last modified:	2021-03-01
Release date:	2014-07-23
Identifier:	2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)-N-(6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)acetamide

KLV

KLV
Name:	4-methylumbelliferyl phosphate
Formula:	C10 H9 O6 P
SMILES:	O=P(O)(O)Oc2ccc1c(OC(=O)C=C1C)c2
InChi:	InChI=1S/C10H9O6P/c1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14/h2-5H,1H3,(H2,12,13,14)
Synonyms:	4-methyl-2-oxo-2H-chromen-7-yl dihydrogen phosphate
Definition date:	2013-05-08
Last modified:	2021-03-01
Release date:	2013-05-22
Identifier:	4-methyl-2-oxo-2H-chromen-7-yl dihydrogen phosphate

39W

39W
Name:	(2S,3aS,10Z,11aS,12aR)-2-({8-fluoro-7-methoxy-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-5-methyl-N-[(1-methylcyclopropyl)sulfonyl]-4,14-dioxo-1,2,3,3a,4,5,6,7,8,9,11a,12,13,14-tetradecahydro-12aH-cyclopropa[m]pyrrolo[1,2-c][1,3,6]triazacyclotetradecine-12a-carboxamide
Formula:	C37 H45 F N6 O7 S2
SMILES:	O=S(=O)(NC(=O)C12NC(=O)N6C(C(=O)N(C)CCCCC=CC2C1)CC(Oc4cc(nc3c(F)c(OC)ccc34)c5nc(cs5)C(C)C)C6)C7(C)CC7
InChi:	InChI=1S/C37H45FN6O7S2/c1-21(2)26-20-52-32(40-26)25-17-29(24-11-12-28(50-5)30(38)31(24)39-25)51-23-16-27-33(45)43(4)15-9-7-6-8-10-22-18-37(22,41-35(47)44(27)19-23)34(46)42-53(48,49)36(3)13-14-36/h8,10-12,17,20-23,27H,6-7,9,13-16,18-19H2,1-5H3,(H,41,47)(H,42,46)/b10-8-/t22-,23+,27+,37-/m1/s1
Synonyms:	IDX320
Definition date:	2014-07-14
Last modified:	2021-03-01
Release date:	2015-07-29
Identifier:	(2S,3aS,10Z,11aS,12aR)-2-({8-fluoro-7-methoxy-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-5-methyl-N-[(1-methylcyclopropyl)sulfonyl]-4,14-dioxo-1,2,3,3a,4,5,6,7,8,9,11a,12,13,14-tetradecahydro-12aH-cyclopropa[m]pyrrolo[1,2-c][1,3,6]triazacyclotetradecine-12a-carboxamide

3AL

3AL
Name:	1-[(4S)-2,5-DIOXOIMIDAZOLIDIN-4-YL]UREA
Formula:	C4 H6 N4 O3
SMILES:	O=C(NC1C(=O)NC(=O)N1)N
InChi:	InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/t1-/m0/s1
Synonyms:	(S)-ALLANTOIN
Definition date:	2007-06-04
Last modified:	2021-03-01
Identifier:	1-[(4S)-2,5-dioxoimidazolidin-4-yl]urea

KMP

KMP
Name:	3,5,7-TRIHYDROXY-2-(4-HYDROXYPHENYL)-4H-CHROMEN-4-ONE
Formula:	C15 H10 O6
SMILES:	O=C1c3c(OC(=C1O)c2ccc(O)cc2)cc(O)cc3O
InChi:	InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
Synonyms:	KAEMPHEROL
Definition date:	2002-07-19
Last modified:	2021-03-01
Identifier:	3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

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