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04G

04G
Name:	7-hydroxy-3H-phenoxazin-3-one
Formula:	C12 H7 N O3
SMILES:	O=C2C=CC1=Nc3c(OC1=C2)cc(O)cc3
InChi:	InChI=1S/C12H7NO3/c14-7-1-3-9-11(5-7)16-12-6-8(15)2-4-10(12)13-9/h1-6,14H
Synonyms:	RESORUFIN
Definition date:	2011-10-19
Last modified:	2021-03-01
Identifier:	7-hydroxy-3H-phenoxazin-3-one

04M

04M
Name:	5-(morpholin-4-ylsulfonyl)-2-{[3-(octyloxy)benzyl]oxy}benzoic acid
Formula:	C26 H35 N O7 S
SMILES:	O=S(=O)(N1CCOCC1)c3cc(C(=O)O)c(OCc2cccc(OCCCCCCCC)c2)cc3
InChi:	InChI=1S/C26H35NO7S/c1-2-3-4-5-6-7-15-33-22-10-8-9-21(18-22)20-34-25-12-11-23(19-24(25)26(28)29)35(30,31)27-13-16-32-17-14-27/h8-12,18-19H,2-7,13-17,20H2,1H3,(H,28,29)
Synonyms:	BPH-1158
Definition date:	2011-06-16
Last modified:	2021-03-01
Release date:	2016-09-07
Identifier:	5-(morpholin-4-ylsulfonyl)-2-{[3-(octyloxy)benzyl]oxy}benzoic acid

04W

04W
Name:	2-{[3-(decyloxy)benzyl]oxy}-5-nitrobenzoic acid
Formula:	C24 H31 N O6
SMILES:	[O-][N+](=O)c2ccc(OCc1cccc(OCCCCCCCCCC)c1)c(c2)C(=O)O
InChi:	InChI=1S/C24H31NO6/c1-2-3-4-5-6-7-8-9-15-30-21-12-10-11-19(16-21)18-31-23-14-13-20(25(28)29)17-22(23)24(26)27/h10-14,16-17H,2-9,15,18H2,1H3,(H,26,27)
Synonyms:	BPH-1186
Definition date:	2011-06-17
Last modified:	2021-03-01
Release date:	2016-09-07
Identifier:	2-{[3-(decyloxy)benzyl]oxy}-5-nitrobenzoic acid

JTB

JTB
Name:	4-chloranyl-2-(2~{H}-1,2,3-triazol-4-yl)phenol
Formula:	C8 H6 Cl N3 O
SMILES:	Oc1ccc(Cl)cc1c2cn[nH]n2
InChi:	InChI=1S/C8H6ClN3O/c9-5-1-2-8(13)6(3-5)7-4-10-12-11-7/h1-4,13H,(H,10,11,12)
Synonyms:	MMG-0358
Definition date:	2019-03-26
Last modified:	2021-03-01
Release date:	2019-10-02
Identifier:	4-chloranyl-2-(2~{H}-1,2,3-triazol-4-yl)phenol

06C

06C
Name:	Iodomethane
Formula:	C H3 I
SMILES:	IC
InChi:	InChI=1S/CH3I/c1-2/h1H3
Synonyms:	Methyl iodine
Definition date:	2011-03-03
Last modified:	2021-03-01
Identifier:	iodomethane

07L

07L
Name:	7-hydroxy-2H-chromen-2-one
Formula:	C9 H6 O3
SMILES:	O=C2Oc1cc(O)ccc1C=C2
InChi:	InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H
Synonyms:	7-hydroxycoumarin
Definition date:	2011-09-29
Last modified:	2021-03-01
Identifier:	7-hydroxy-2H-chromen-2-one

08P

08P
Name:	N-(carboxycarbonyl)-D-cysteine
Formula:	C5 H7 N O5 S
SMILES:	O=C(C(=O)O)NC(C(=O)O)CS
InChi:	InChI=1S/C5H7NO5S/c7-3(5(10)11)6-2(1-12)4(8)9/h2,12H,1H2,(H,6,7)(H,8,9)(H,10,11)/t2-/m1/s1
Synonyms:	N-oxalyl-D-cysteine
Definition date:	2011-10-17
Last modified:	2021-03-01
Identifier:	N-(carboxycarbonyl)-D-cysteine

08Y

08Y
Name:	bromoergocryptine
Formula:	C32 H40 Br N5 O5
SMILES:	Brc7nc6cccc5C4=CC(C(=O)NC1(OC3(O)N(C1=O)C(C(=O)N2CCCC23)CC(C)C)C(C)C)CN(C)C4Cc7c56
InChi:	InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1
Synonyms:	bromocriptine
Definition date:	2011-10-31
Last modified:	2021-03-01
Identifier:	(5alpha,5'beta)-2-bromo-12'-hydroxy-5'-(2-methylpropyl)-3',6',18-trioxo-2'-(propan-2-yl)ergotaman

097

097
Name:	(2S,3R)-N~4~-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-N~1~,2-dihydroxy-3-(2-methylpropyl)butanediamide
Formula:	C15 H29 N3 O5
SMILES:	CNC(=O)[CH](NC(=O)[CH](CC(C)C)[CH](O)C(=O)NO)C(C)(C)C
InChi:	InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1
Synonyms:	MARIMASTAT
Definition date:	2003-10-16
Last modified:	2021-03-01
Identifier:	(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxo-butan-2-yl]-N',3-dihydroxy-2-(2-methylpropyl)butanediamide

09L

09L
Name:	4-(3-{[4-(cyclopropylcarbonyl)piperazin-1-yl]carbonyl}-4-fluorobenzyl)phthalazin-1(2H)-one
Formula:	C24 H23 F N4 O3
SMILES:	O=C(N4CCN(C(=O)c1c(F)ccc(c1)CC3=NNC(=O)c2c3cccc2)CC4)C5CC5
InChi:	InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)
Synonyms:	Olaparib
Definition date:	2011-11-03
Last modified:	2021-03-01
Identifier:	4-(3-{[4-(cyclopropylcarbonyl)piperazin-1-yl]carbonyl}-4-fluorobenzyl)phthalazin-1(2H)-one

09N

09N
Name:	(11Z,14Z)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]icosa-11,14-dienamide
Formula:	C44 H83 N O9
SMILES:	O=C(NC(COC1OC(C(O)C(O)C1O)CO)C(O)C(O)CCCCCCCCCCCCCC)CCCCCCCCCC=C/CC=C/CCCCC
InChi:	InChI=1S/C44H83NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-39(48)45-36(35-53-44-43(52)42(51)41(50)38(34-46)54-44)40(49)37(47)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11,13,17-18,36-38,40-44,46-47,49-52H,3-10,12,14-16,19-35H2,1-2H3,(H,45,48)/b13-11-,18-17-/t36-,37+,38+,40-,41-,42-,43+,44-/m0/s1
Synonyms:	C20:2-alpha-galactosylceramide
Definition date:	2011-11-04
Last modified:	2021-03-01
Identifier:	(11Z,14Z)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]icosa-11,14-dienamide

JZ5

JZ5
Name:	(NZ)-N-(thiophen-2-ylmethylidene)hydroxylamine
Formula:	C5 H5 N O S
SMILES:	ON=Cc1sccc1
InChi:	InChI=1S/C5H5NOS/c7-6-4-5-2-1-3-8-5/h1-4,7H/b6-4-
Synonyms:	(Z)-thiophene-2-carboxaldoxime
Definition date:	2009-06-16
Last modified:	2021-03-01
Identifier:	(NZ)-N-(thiophen-2-ylmethylidene)hydroxylamine

JZP

JZP
Name:	(4R)-3-[(2S,3S)-3-{[(2,6-dichlorophenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Formula:	C33 H35 Cl2 N3 O6 S
SMILES:	O=C(NC2c1ccccc1CC2O)C5N(C(=O)C(O)C(NC(=O)COc3c(Cl)cccc3Cl)Cc4ccccc4)CSC5(C)C
InChi:	InChI=1S/C33H35Cl2N3O6S/c1-33(2)30(31(42)37-27-21-12-7-6-11-20(21)16-25(27)39)38(18-45-33)32(43)28(41)24(15-19-9-4-3-5-10-19)36-26(40)17-44-29-22(34)13-8-14-23(29)35/h3-14,24-25,27-28,30,39,41H,15-18H2,1-2H3,(H,36,40)(H,37,42)/t24-,25+,27-,28-,30+/m0/s1
Synonyms:	KNI-10074
Definition date:	2009-10-23
Last modified:	2021-03-01
Identifier:	(4R)-3-[(2S,3S)-3-{[(2,6-dichlorophenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide

0CZ

0CZ
Name:	4,4'-(1,1,1,3,3,3-hexafluoropropane-2,2-diyl)diphenol
Formula:	C15 H10 F6 O2
SMILES:	FC(F)(F)C(c1ccc(O)cc1)(c2ccc(O)cc2)C(F)(F)F
InChi:	InChI=1S/C15H10F6O2/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10/h1-8,22-23H
Synonyms:	BISPHENOL AF
Definition date:	2011-12-13
Last modified:	2021-03-01
Identifier:	4,4'-(1,1,1,3,3,3-hexafluoropropane-2,2-diyl)diphenol

0DB

0DB
Name:	N-({1-[(2S)-2-carboxy-4-phenylbutyl]cyclopentyl}carbonyl)-L-tryptophan
Formula:	C28 H32 N2 O5
SMILES:	O=C(O)C(CCc1ccccc1)CC4(C(=O)NC(C(=O)O)Cc3c2ccccc2nc3)CCCC4
InChi:	InChI=1S/C28H32N2O5/c31-25(32)20(13-12-19-8-2-1-3-9-19)17-28(14-6-7-15-28)27(35)30-24(26(33)34)16-21-18-29-23-11-5-4-10-22(21)23/h1-5,8-11,18,20,24,29H,6-7,12-17H2,(H,30,35)(H,31,32)(H,33,34)/t20-,24+/m1/s1
Synonyms:	CCT
Definition date:	2008-11-12
Last modified:	2021-03-01
Identifier:	N-({1-[(2S)-2-carboxy-4-phenylbutyl]cyclopentyl}carbonyl)-L-tryptophan

K0X

K0X
Name:	(7S)-7-amino-N-[(4-fluorophenyl)methyl]-8-oxo-2,9,16,18,21-pentaazabicyclo[15.3.1]henicosa-1(21),17,19-triene-20-carboxamide
Formula:	C24 H34 F N7 O2
SMILES:	C1CCCNC(=O)C(N)CCCCNc2c(cnc(NCC1)n2)C(=O)NCc3ccc(cc3)F
InChi:	InChI=1S/C24H34FN7O2/c25-18-10-8-17(9-11-18)15-30-22(33)19-16-31-24-29-14-5-2-1-4-13-28-23(34)20(26)7-3-6-12-27-21(19)32-24/h8-11,16,20H,1-7,12-15,26H2,(H,28,34)(H,30,33)(H2,27,29,31,32)/t20-/m0/s1
Synonyms:	UNC2541
Definition date:	2016-05-20
Last modified:	2021-03-01
Release date:	2017-02-22
Identifier:	(7S)-7-amino-N-[(4-fluorophenyl)methyl]-8-oxo-2,9,16,18,21-pentaazabicyclo[15.3.1]henicosa-1(21),17,19-triene-20-carboxamide

0DS

0DS
Name:	N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-L-leucyl-L-phenylalaninamide
Formula:	C23 H36 N4 O5
SMILES:	O=C(NO)CC(C(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)CC(C)C)CC(C)C
InChi:	InChI=1S/C23H36N4O5/c1-14(2)10-17(13-20(28)27-32)22(30)26-19(11-15(3)4)23(31)25-18(21(24)29)12-16-8-6-5-7-9-16/h5-9,14-15,17-19,32H,10-13H2,1-4H3,(H2,24,29)(H,25,31)(H,26,30)(H,27,28)/t17-,18+,19+/m1/s1
Synonyms:	ICI U24522
Definition date:	2008-11-10
Last modified:	2021-03-01
Identifier:	N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-L-leucyl-L-phenylalaninamide

0E9

0E9
Name:	benzyl [(1R,4S,6S,9R)-4,6-dibenzyl-5-hydroxy-1,9-bis(1-methylethyl)-2,8,11-trioxo-13-phenyl-12-oxa-3,7,10-triazatridec-1-yl]carbamate
Formula:	C43 H52 N4 O7
SMILES:	O=C(OCc1ccccc1)NC(C(=O)NC(Cc2ccccc2)C(O)C(NC(=O)C(NC(=O)OCc3ccccc3)C(C)C)Cc4ccccc4)C(C)C
InChi:	InChI=1S/C43H52N4O7/c1-29(2)37(46-42(51)53-27-33-21-13-7-14-22-33)40(49)44-35(25-31-17-9-5-10-18-31)39(48)36(26-32-19-11-6-12-20-32)45-41(50)38(30(3)4)47-43(52)54-28-34-23-15-8-16-24-34/h5-24,29-30,35-39,48H,25-28H2,1-4H3,(H,44,49)(H,45,50)(H,46,51)(H,47,52)/t35-,36-,37-,38-/m0/s1
Synonyms:	A-74704
Definition date:	2008-11-07
Last modified:	2021-03-01
Identifier:	benzyl [(1R,4S,6S,9R)-4,6-dibenzyl-5-hydroxy-1,9-bis(1-methylethyl)-2,8,11-trioxo-13-phenyl-12-oxa-3,7,10-triazatridec-1-yl]carbamate (non-preferred name)

0ET

0ET
Name:	[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R)-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-[2-[(2R)-2-oxidanylundecyl]sulfanylethylamino]propyl]amino]butyl] hydrogen phosphate
Formula:	C32 H58 N7 O17 P3 S
SMILES:	O=C(NCCSCC(O)CCCCCCCCC)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
InChi:	InChI=1S/C32H58N7O17P3S/c1-4-5-6-7-8-9-10-11-21(40)17-60-15-14-34-23(41)12-13-35-30(44)27(43)32(2,3)18-53-59(50,51)56-58(48,49)52-16-22-26(55-57(45,46)47)25(42)31(54-22)39-20-38-24-28(33)36-19-37-29(24)39/h19-22,25-27,31,40,42-43H,4-18H2,1-3H3,(H,34,41)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/t21-,22-,25-,26-,27+,31-/m1/s1
Synonyms:	undecan-2-one-CoA
Definition date:	2012-08-08
Last modified:	2021-03-01
Release date:	2012-08-24
Identifier:	[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-4-({3-[(2-{[(2R)-2-hydroxyundecyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate (non-preferred name)

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

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

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

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