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KPT

KPT
Name:	6,7-dihydro[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquino[3,2-a]isoquinolin-5-ium
Formula:	C19 H14 N O4
SMILES:	O1c3c(OC1)c2c[n+]6c(cc2cc3)c5cc4OCOc4cc5CC6
InChi:	InChI=1S/C19H14NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,5-8H,3-4,9-10H2/q+1
Synonyms:	Coptisine
Definition date:	2012-01-17
Last modified:	2021-03-01
Release date:	2013-01-18
Identifier:	6,7-dihydro[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquino[3,2-a]isoquinolin-5-ium

TAK

TAK
Name:	6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
Formula:	C24 H25 N5 O
SMILES:	O(c4ccc(c2cn3ncc(c1ccncc1)c3nc2)cc4)CCN5CCCCC5
InChi:	InChI=1S/C24H25N5O/c1-2-12-28(13-3-1)14-15-30-22-6-4-19(5-7-22)21-16-26-24-23(17-27-29(24)18-21)20-8-10-25-11-9-20/h4-11,16-18H,1-3,12-15H2
Synonyms:	Dorsomorphin
Definition date:	2008-01-21
Last modified:	2021-03-01
Identifier:	6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidine

LHZ

LHZ
Name:	(6~{R})-7-[[3,4-bis(fluoranyl)phenyl]methyl]-6-(methoxymethyl)-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5,6-dihydroimidazo[1,2-a]pyrazin-8-one
Formula:	C24 H24 F2 N8 O2
SMILES:	COC[CH]1Cn2cc(nc2C(=O)N1Cc3ccc(F)c(F)c3)c4nc(Nc5ccnn5C)ncc4C
InChi:	InChI=1S/C24H24F2N8O2/c1-14-9-27-24(30-20-6-7-28-32(20)2)31-21(14)19-12-33-11-16(13-36-3)34(23(35)22(33)29-19)10-15-4-5-17(25)18(26)8-15/h4-9,12,16H,10-11,13H2,1-3H3,(H,27,30,31)/t16-/m1/s1
Synonyms:	AZD0364
Definition date:	2019-08-19
Last modified:	2021-03-01
Release date:	2019-11-20
Identifier:	(6~{R})-7-[[3,4-bis(fluoranyl)phenyl]methyl]-6-(methoxymethyl)-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5,6-dihydroimidazo[1,2-a]pyrazin-8-one

KPW

KPW
Name:	4-[[4-[5,5-dimethyl-2-(6-methylpyridin-2-yl)-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl]pyridin-2-yl]amino]benzenesulfonamide
Formula:	C25 H26 N6 O2 S
SMILES:	Cc1cccc(n1)c2nn3CC(C)(C)Cc3c2c4ccnc(Nc5ccc(cc5)[S](N)(=O)=O)c4
InChi:	InChI=1S/C25H26N6O2S/c1-16-5-4-6-20(28-16)24-23(21-14-25(2,3)15-31(21)30-24)17-11-12-27-22(13-17)29-18-7-9-19(10-8-18)34(26,32)33/h4-13H,14-15H2,1-3H3,(H,27,29)(H2,26,32,33)
Synonyms:	I39LT379
Definition date:	2019-06-13
Last modified:	2021-03-01
Release date:	2020-06-03
Identifier:	4-[[4-[5,5-dimethyl-2-(6-methylpyridin-2-yl)-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl]pyridin-2-yl]amino]benzenesulfonamide

TAP

TAP
Name:	7-THIONICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Formula:	C21 H28 N7 O16 P3 S
SMILES:	NC(=S)c1ccc[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/C21H28N7O16P3S/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(43-45(32,33)34)14(30)11(42-21)6-40-47(37,38)44-46(35,36)39-5-10-13(29)15(31)20(41-10)27-3-1-2-9(4-27)18(23)48/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,48)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
Synonyms:	TATP
Definition date:	1999-07-08
Last modified:	2021-03-01
Identifier:	[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(3-carbamothioylpyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl phosphate

1KX

1KX
Name:	{(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol
Formula:	C14 H18 N6 O
SMILES:	n1c(c2ncn(c2nc1N)C3C=CC(CO)C3)NC4CC4
InChi:	InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1
Synonyms:	Abacavir
Definition date:	2011-12-06
Last modified:	2021-03-01
Identifier:	{(1S,4R)-4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]cyclopent-2-en-1-yl}methanol

OCH

OCH
Name:	QUINOLIN-2(1H)-ONE
Formula:	C9 H7 N O
SMILES:	O=C2C=Cc1c(cccc1)N2
InChi:	InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)
Synonyms:	2-OXOQUINOLINE
Definition date:	2005-03-17
Last modified:	2021-03-01
Identifier:	quinolin-2(1H)-one

SFD

SFD
Name:	(S)-10-((2S,3S,4R)-5-((S)-((S)-(((2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYDROFURAN-2-YL)METHOXY)(HYDROXY)PHOSPHORYLOXY)(HYDROXY)PHOSPHORYLOXY)-2,3,4-TRIHYDROXYPENTYL)-7,8-DIMETHYL-2,4-DIOXO-2,3,4,4A-TETRAHYDROBENZO[G]PTERIDINE-5(10H)-SULFONIC ACID
Formula:	C27 H35 N9 O18 P2 S
SMILES:	O=S(=O)(O)N2c1cc(c(cc1N(C3=NC(=O)NC(=O)C23)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
InChi:	InChI=1S/C27H35N9O18P2S/c1-10-3-12-13(4-11(10)2)36(57(48,49)50)18-24(32-27(43)33-25(18)42)34(12)5-14(37)19(39)15(38)6-51-55(44,45)54-56(46,47)52-7-16-20(40)21(41)26(53-16)35-9-31-17-22(28)29-8-30-23(17)35/h3-4,8-9,14-16,18-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,33,42,43)(H,48,49,50)/t14-,15+,16+,18-,19-,20+,21+,26+/m0/s1
Synonyms:	N5-SULFONO FLAVIN-ADENINE DINUCLEOTIDE
Definition date:	2006-01-11
Last modified:	2021-03-01
Identifier:	(4aS)-10-[(2S,3S,4R)-5-{[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-2,3,4-trihydroxypentyl]-7,8-dimethyl-2,4-dioxo-2,4,4a,10-tetrahydrobenzo[g]pteridine-5(3H)-sulfonic acid (non-preferred name)

HBN

HBN
Name:	N-(2-NAPHTHYL)HISTIDINAMIDE
Formula:	C16 H16 N4 O
SMILES:	O=C(Nc2cc1ccccc1cc2)C(N)Cc3cncn3
InChi:	InChI=1S/C16H16N4O/c17-15(8-14-9-18-10-19-14)16(21)20-13-6-5-11-3-1-2-4-12(11)7-13/h1-7,9-10,15H,8,17H2,(H,18,19)(H,20,21)/t15-/m1/s1
Synonyms:	L-HISTIDINE BETA NAPHTHYLAMIDE
Definition date:	2004-04-05
Last modified:	2021-03-01
Identifier:	N-naphthalen-2-yl-D-histidinamide

TNN

TNN
Name:	(1aS,11S,11aR,14Z,18R)-3,8,18-trihydroxy-11a-[(1R)-1-hydroxyethyl]-7-methoxy-11,11a-dihydro-4H-11,1a-hept[3]ene[1,5]diynonaphtho[2,3-h]oxireno[c]quinoline-4,9(10H)-dione
Formula:	C27 H19 N O8
SMILES:	CC(O)C15OC16c4cc(O)c3C(=O)c2ccc(OC)c(O)c2C(=O)c3c4NC5C#CC=CC#CC6O
InChi:	InChI=1S/C27H19NO8/c1-12(29)26-17-7-5-3-4-6-8-18(31)27(26,36-26)14-11-15(30)20-21(22(14)28-17)25(34)19-13(23(20)32)9-10-16(35-2)24(19)33/h3-4,9-12,17-18,28-31,33H,1-2H3/b4-3-/t12-,17+,18-,26+,27+/m1/s1
Synonyms:	tiancimycin
Definition date:	2017-02-09
Last modified:	2021-03-01
Release date:	2018-07-04
Identifier:	(1aS,11S,11aR,14Z,18R)-3,8,18-trihydroxy-11a-[(1R)-1-hydroxyethyl]-7-methoxy-11,11a-dihydro-4H-11,1a-hept[3]ene[1,5]diynonaphtho[2,3-h]oxireno[c]quinoline-4,9(10H)-dione

TAY

TAY
Name:	2,2-dimethylpropanamide
Formula:	C5 H11 N O
SMILES:	CC(C)(C)C(N)=O
InChi:	InChI=1S/C5H11NO/c1-5(2,3)4(6)7/h1-3H3,(H2,6,7)
Synonyms:	Trimethylacetamide
Definition date:	2009-10-07
Last modified:	2021-03-01
Identifier:	2,2-dimethylpropanamide

RMA

RMA
Name:	N-[(1S)-2,3-DIHYDRO-1H-INDEN-1-YL]-N-METHYL-N-PROP-2-YNYLAMINE
Formula:	C13 H15 N
SMILES:	C#CCN(C)C2c1ccccc1CC2
InChi:	InChI=1S/C13H15N/c1-3-10-14(2)13-9-8-11-6-4-5-7-12(11)13/h1,4-7,13H,8-10H2,2H3/t13-/m1/s1
Synonyms:	N-METHYL-N-PROPARGYL-1(R)-AMINOINDAN
Definition date:	2004-01-15
Last modified:	2021-03-01
Identifier:	(1R)-N-methyl-N-prop-2-yn-1-yl-2,3-dihydro-1H-inden-1-amine

PM7

PM7
Name:	(5aS,12aS,13aS)-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one
Formula:	C21 H25 N3 O
SMILES:	N2C(=O)C61CCCN1CC23C(C(c5c(C3)c4c(cccc4)n5)(C)C)C6
InChi:	InChI=1S/C21H25N3O/c1-19(2)16-11-21-8-5-9-24(21)12-20(16,23-18(21)25)10-14-13-6-3-4-7-15(13)22-17(14)19/h3-4,6-7,16,22H,5,8-12H2,1-2H3,(H,23,25)/t16-,20+,21-/m0/s1
Synonyms:	premalbrancheamide E
Definition date:	2017-07-17
Last modified:	2021-03-01
Release date:	2017-08-16
Identifier:	(5aS,12aS,13aS)-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one

HBV

HBV
Name:	3-fluoro-N-hydroxy-4-[(methyl{[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]methyl}amino)methyl]benzamide
Formula:	C20 H27 F N2 O2
SMILES:	C(C13CC2CC(C1)CC(C2)C3)N(C)Cc4c(F)cc(C(=O)NO)cc4
InChi:	InChI=1S/C20H27FN2O2/c1-23(11-17-3-2-16(7-18(17)21)19(24)22-25)12-20-8-13-4-14(9-20)6-15(5-13)10-20/h2-3,7,13-15,25H,4-6,8-12H2,1H3,(H,22,24)/t13-,14+,15-,20-
Synonyms:	Bavarostat
Definition date:	2018-06-25
Last modified:	2021-03-01
Release date:	2018-08-29
Identifier:	3-fluoro-N-hydroxy-4-[(methyl{[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]methyl}amino)methyl]benzamide

P7M

P7M
Name:	N-[(5-bromothiophen-2-yl)sulfonyl]-2,4-dichlorobenzamide
Formula:	C11 H6 Br Cl2 N O3 S2
SMILES:	c1c(Cl)ccc(c1Cl)C(=O)NS(c2sc(cc2)Br)(=O)=O
InChi:	InChI=1S/C11H6BrCl2NO3S2/c12-9-3-4-10(19-9)20(17,18)15-11(16)7-2-1-6(13)5-8(7)14/h1-5H,(H,15,16)
Synonyms:	Tasisulam
Definition date:	2019-08-05
Last modified:	2021-03-01
Release date:	2019-11-13
Identifier:	N-[(5-bromothiophen-2-yl)sulfonyl]-2,4-dichlorobenzamide

1LD

1LD
Name:	5-fluorocytosine
Formula:	C4 H4 F N3 O
SMILES:	FC1=CNC(=O)N=C1N
InChi:	InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)
Synonyms:	4-amino-5-fluoropyrimidin-2(1H)-one
Definition date:	2013-03-18
Last modified:	2021-03-01
Release date:	2014-03-19
Identifier:	4-amino-5-fluoropyrimidin-2(1H)-one

SFT

SFT
Name:	SULFOGALACTOCERAMIDE
Formula:	C48 H93 N O12 S
SMILES:	O=S(=O)(O)OC1C(O)C(OC(OCC(NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCC)C(O)/C=C/CCCCCCCCCCCCC)C1O)CO
InChi:	InChI=1S/C48H93NO12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(52)47(55)49-40(41(51)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2)39-59-48-45(54)46(61-62(56,57)58)44(53)43(38-50)60-48/h34,36,40-46,48,50-54H,3-33,35,37-39H2,1-2H3,(H,49,55)(H,56,57,58)/b36-34+/t40-,41+,42+,43+,44-,45+,46-,48+/m0/s1
Synonyms:	SULFATIDE
Definition date:	2005-01-12
Last modified:	2021-03-01
Identifier:	(2R)-2-hydroxy-N-[(1S,2R,3E)-2-hydroxy-1-{[(3-O-sulfo-beta-D-galactopyranosyl)oxy]methyl}heptadec-3-en-1-yl]tetracosanamide

HBY

HBY
Name:	(S)-4-ISOPROPOXYCARBONYL-6-METHOXY-3-METHYLTHIOMETHYL-3,4-DIHYDROQUINOXALIN-2(1H)-THIONE
Formula:	C15 H20 N2 O3 S2
SMILES:	S=C2Nc1c(cc(OC)cc1)N(C(=O)OC(C)C)C2CSC
InChi:	InChI=1S/C15H20N2O3S2/c1-9(2)20-15(18)17-12-7-10(19-3)5-6-11(12)16-14(21)13(17)8-22-4/h5-7,9,13H,8H2,1-4H3,(H,16,21)/t13-/m0/s1
Synonyms:	HBY 097
Definition date:	1999-07-08
Last modified:	2021-03-01
Identifier:	1-methylethyl (2S)-7-methoxy-2-[(methylsulfanyl)methyl]-3-thioxo-3,4-dihydroquinoxaline-1(2H)-carboxylate

PMF

PMF
Name:	PHENYLMETHYLSULFONYL FLUORIDE
Formula:	C7 H7 F O2 S
SMILES:	FS(=O)(=O)Cc1ccccc1
InChi:	InChI=1S/C7H7FO2S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2
Synonyms:	PMSF
Definition date:	2001-03-29
Last modified:	2021-03-01
Release date:	2019-01-16
Identifier:	phenylmethanesulfonyl fluoride

MQA

MQA
Name:	[(1aS,8S,8aR,8bS)-6,8a-dimethoxy-5-methyl-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazireno[2',3':3,4]pyrrolo[1,2-a]indol-8-yl]methyl carbamate
Formula:	C16 H19 N3 O6
SMILES:	O=C1C2=C(C(=O)C(OC)=C1C)C(C4(OC)N2CC3NC34)COC(=O)N
InChi:	InChI=1S/C16H19N3O6/c1-6-11(20)10-9(12(21)13(6)23-2)7(5-25-15(17)22)16(24-3)14-8(18-14)4-19(10)16/h7-8,14,18H,4-5H2,1-3H3,(H2,17,22)/t7-,8+,14+,16-/m1/s1
Synonyms:	Mitomycin A
Definition date:	2009-04-06
Last modified:	2021-03-01
Identifier:	[(1aS,8S,8aR,8bS)-6,8a-dimethoxy-5-methyl-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazireno[2',3':3,4]pyrrolo[1,2-a]indol-8-yl]methyl carbamate

SFY

SFY
Name:	4-amino-N-(pyridin-2-yl)benzenesulfonamide
Formula:	C11 H11 N3 O2 S
SMILES:	O=S(=O)(Nc1ncccc1)c2ccc(N)cc2
InChi:	InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)
Synonyms:	Sulfapyridine
Definition date:	2012-11-09
Last modified:	2021-03-01
Release date:	2013-06-05
Identifier:	4-amino-N-(pyridin-2-yl)benzenesulfonamide

HC4

HC4
Name:	4'-HYDROXYCINNAMIC ACID
Formula:	C9 H8 O3
SMILES:	O=C(O)/C=C/c1ccc(O)cc1
InChi:	InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
Synonyms:	PARA-COUMARIC ACID
Definition date:	1999-07-08
Last modified:	2021-03-01
Identifier:	(2E)-3-(4-hydroxyphenyl)prop-2-enoic acid

P7Y

P7Y
Name:	2-[(E)-2-nitroethenyl]phenol
Formula:	C8 H7 N O3
SMILES:	[O-][N+](=O)/C=C/c1ccccc1O
InChi:	InChI=1S/C8H7NO3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H/b6-5+
Synonyms:	(E)-1-(2'-hydroxyphenyl)-2-nitroethene
Definition date:	2010-10-14
Last modified:	2021-03-01
Identifier:	2-[(E)-2-nitroethenyl]phenol

PMT

PMT
Name:	PHOSPHORIC ACID MONO-[3-(3-{[5-(4-AMINO-2-OXO-2H-PYRIMIDIN-1-YL)-3,4- DIHYDROXY-TETRAHYDRO-FURAN-2- YLMETHOXY]-HYDROXY-PHOSPHORYLOXY}-3-OXO-PROPYLCARBAMOYL)-3-HYDROXY-2,2- DIMETHYL-PROPYL] ESTER
Formula:	C18 H30 N4 O15 P2
SMILES:	O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(O)C2O
InChi:	InChI=1S/C18H30N4O15P2/c1-18(2,8-35-38(29,30)31)14(26)15(27)20-5-3-11(23)37-39(32,33)34-7-9-12(24)13(25)16(36-9)22-6-4-10(19)21-17(22)28/h4,6,9,12-14,16,24-26H,3,5,7-8H2,1-2H3,(H,20,27)(H,32,33)(H2,19,21,28)(H2,29,30,31)/t9-,12-,13-,14+,16-/m1/s1
Synonyms:	4'-PHOSPHOPANTOTHENOYL- CYTIDINE-5'-MONOPHOSPHATE
Definition date:	2004-08-06
Last modified:	2021-03-01
Identifier:	5'-O-{(S)-hydroxy[(3-{[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]amino}propanoyl)oxy]phosphoryl}cytidine

HCD

HCD
Name:	(3alpha,8alpha)-cholest-5-ene-3,20-diol
Formula:	C27 H46 O2
SMILES:	OC(C4C3(C(C1C(C2(C(=CC1)CC(O)CC2)C)CC3)CC4)C)(C)CCCC(C)C
InChi:	InChI=1S/C27H46O2/c1-18(2)7-6-14-27(5,29)24-11-10-22-21-9-8-19-17-20(28)12-15-25(19,3)23(21)13-16-26(22,24)4/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t20-,21-,22-,23-,24-,25-,26-,27-/m0/s1
Synonyms:	20S-hydroxycholesterol
Definition date:	2010-06-02
Last modified:	2021-03-01
Identifier:	(3alpha,8alpha)-cholest-5-ene-3,20-diol

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