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PUT

PUT
Name:	1,4-DIAMINOBUTANE
Formula:	C4 H12 N2
SMILES:	NCCCCN
InChi:	InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2
Synonyms:	PUTRESCINE
Definition date:	1999-07-08
Last modified:	2021-03-01
Identifier:	butane-1,4-diamine

PVB

PVB
Name:	PURVALANOL B
Formula:	C20 H25 Cl N6 O3
SMILES:	O=C(O)c1ccc(cc1Cl)Nc3nc(nc2c3ncn2C(C)C)NC(C(C)C)CO
InChi:	InChI=1S/C20H25ClN6O3/c1-10(2)15(8-28)24-20-25-17(16-18(26-20)27(9-22-16)11(3)4)23-12-5-6-13(19(29)30)14(21)7-12/h5-7,9-11,15,28H,8H2,1-4H3,(H,29,30)(H2,23,24,25,26)/t15-/m0/s1
Synonyms:	2-CHLORO-4-{[2-{[(1R)-1-(HYDROXYMETHYL)-2-METHYLPROPYL]AMINO}-9-(1-METHYLETHYL)-9H-PURIN-6-YL]AMINO}BENZOIC ACID
Definition date:	1999-07-08
Last modified:	2021-03-01
Identifier:	2-chloro-4-{[2-{[(1R)-1-(hydroxymethyl)-2-methylpropyl]amino}-9-(1-methylethyl)-9H-purin-6-yl]amino}benzoic acid

5BQ

5BQ
Name:	2-[2-chloro-4-(methylsulfonyl)benzoyl]cyclohexane-1,3-dione
Formula:	C14 H13 Cl O5 S
SMILES:	O=C1C(C(CCC1)=O)C(=O)c2ccc(cc2Cl)S(=O)(C)=O
InChi:	InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
Synonyms:	Sulcotrione
Definition date:	2015-09-03
Last modified:	2021-03-01
Release date:	2016-09-07
Identifier:	2-[2-chloro-4-(methylsulfonyl)benzoyl]cyclohexane-1,3-dione

5DK

5DK
Name:	(E)-N~2~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-D-arginine
Formula:	C14 H22 N5 O7 P
SMILES:	c1(C)ncc(c(c1O)/C=N/C(CCCN/C(N)=N)C(O)=O)COP(O)(O)=O
InChi:	InChI=1S/C14H22N5O7P/c1-8-12(20)10(9(5-18-8)7-26-27(23,24)25)6-19-11(13(21)22)3-2-4-17-14(15)16/h5-6,11,20H,2-4,7H2,1H3,(H,21,22)(H4,15,16,17)(H2,23,24,25)/b19-6+/t11-/m1/s1
Synonyms:	PLP-DArg
Definition date:	2015-09-09
Last modified:	2021-03-01
Release date:	2015-11-25
Identifier:	(E)-N~2~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-D-arginine

5DL

5DL
Name:	[(2S)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]phosphonic acid
Formula:	C5 H10 N3 O4 P
SMILES:	n1cncn1CC(CP(O)(O)=O)O
InChi:	InChI=1S/C5H10N3O4P/c9-5(2-13(10,11)12)1-8-4-6-3-7-8/h3-5,9H,1-2H2,(H2,10,11,12)/t5-/m0/s1
Synonyms:	(S)-C348
Definition date:	2015-09-10
Last modified:	2021-03-01
Release date:	2016-09-28
Identifier:	[(2S)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]phosphonic acid

PXO

PXO
Name:	(1Z)-propanal oxime
Formula:	C3 H7 N O
SMILES:	N(/O)=C/CC
InChi:	InChI=1S/C3H7NO/c1-2-3-4-5/h3,5H,2H2,1H3/b4-3-
Synonyms:	(Z)-propionaldoxime
Definition date:	2009-03-31
Last modified:	2021-03-01
Identifier:	(1Z)-propanal oxime

PY4

PY4
Name:	2-[O-PHOSPHONOPYRIDOXYL]-AMINO- BUTYRIC ACID
Formula:	C12 H19 N2 O7 P
SMILES:	O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)CC
InChi:	InChI=1S/C12H19N2O7P/c1-3-10(12(16)17)14-5-9-8(6-21-22(18,19)20)4-13-7(2)11(9)15/h4,10,14-15H,3,5-6H2,1-2H3,(H,16,17)(H2,18,19,20)/t10-/m1/s1
Synonyms:	VITAMIN B6 COMPLEXED WITH 2-AMINO-BUTYRIC ACID
Definition date:	1999-08-18
Last modified:	2021-03-01
Identifier:	(2R)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]butanoic acid

PYG

PYG
Name:	BENZENE-1,2,3-TRIOL
Formula:	C6 H6 O3
SMILES:	Oc1cccc(O)c1O
InChi:	InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H
Synonyms:	PYROGALLOL
Definition date:	2004-07-27
Last modified:	2021-03-01
Identifier:	benzene-1,2,3-triol

PYI

PYI
Name:	1-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-3-(2-{[HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-2-METHYLPYRIDINIUM
Formula:	C14 H21 N4 O7 P2
SMILES:	O=P(O)(O)OP(=O)(O)OCCc1ccc[n+](c1C)Cc2cnc(nc2N)C
InChi:	InChI=1S/C14H20N4O7P2/c1-10-12(5-7-24-27(22,23)25-26(19,20)21)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15/h3-4,6,8H,5,7,9H2,1-2H3,(H4-,15,16,17,19,20,21,22,23)/p+1
Synonyms:	PYRITHIAMIN PYROPHOSPHATE
Definition date:	2005-11-17
Last modified:	2021-03-01
Identifier:	1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-methylpyridinium

PZA

PZA
Name:	PYRAZINE-2-CARBOXAMIDE
Formula:	C5 H5 N3 O
SMILES:	O=C(N)c1nccnc1
InChi:	InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9)
Synonyms:	Pyrazinamide
Definition date:	2004-09-06
Last modified:	2021-03-01
Identifier:	pyrazine-2-carboxamide

PZM

PZM
Name:	1-(4-METHOXYPHENYL)METHANAMINE
Formula:	C8 H11 N O
SMILES:	O(c1ccc(cc1)CN)C
InChi:	InChI=1S/C8H11NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6,9H2,1H3
Synonyms:	P-METHOXYBENZYLAMINE
Definition date:	2006-07-24
Last modified:	2021-03-01
Identifier:	1-(4-methoxyphenyl)methanamine

PZP

PZP
Name:	[5-hydroxy-4-(iminomethyl)-6-methyl-pyridin-3-yl]methyl dihydrogen phosphate
Formula:	C8 H11 N2 O5 P
SMILES:	O=P(O)(O)OCc1cnc(c(O)c1C=[N@H])C
InChi:	InChI=1S/C8H11N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h2-3,9,11H,4H2,1H3,(H2,12,13,14)/b9-2+
Synonyms:	pyridoximine-5'-phosphate
Definition date:	2010-04-23
Last modified:	2021-03-01
Identifier:	{5-hydroxy-4-[(E)-iminomethyl]-6-methylpyridin-3-yl}methyl dihydrogen phosphate

5HY

5HY
Name:	[(4R)-2,5-dioxoimidazolidin-4-yl]acetic acid
Formula:	C5 H6 N2 O4
SMILES:	O=C1NC(=O)NC1CC(=O)O
InChi:	InChI=1S/C5H6N2O4/c8-3(9)1-2-4(10)7-5(11)6-2/h2H,1H2,(H,8,9)(H2,6,7,10,11)/t2-/m1/s1
Synonyms:	Hydantoin-5-acetic acid
Definition date:	2011-03-21
Last modified:	2021-03-01
Identifier:	[(4R)-2,5-dioxoimidazolidin-4-yl]acetic acid

9K6

9K6
Name:	5-[[(2~{S})-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline
Formula:	C15 H19 N3 O2 S
SMILES:	C[CH]1CNCCCN1[S](=O)(=O)c2cccc3cnccc23
InChi:	InChI=1S/C15H19N3O2S/c1-12-10-16-7-3-9-18(12)21(19,20)15-5-2-4-13-11-17-8-6-14(13)15/h2,4-6,8,11-12,16H,3,7,9-10H2,1H3/t12-/m0/s1
Synonyms:	1-(5-Isoquinolinylsulfonyl)-7-methylhomopiperazin
Definition date:	2016-12-03
Last modified:	2021-03-01
Release date:	2018-06-06
Identifier:	5-[[(2~{S})-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline

9LF

9LF
Name:	(2S,12E,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-21-(acetyloxy)-5,6,17,19-tetrahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-9-yl hydroxyacetate
Formula:	C39 H49 N O14
SMILES:	COC1C(C(C(C(C(C(C(C=CC=C(C(Nc4c(c3c(c(c2OC(OC=C1)(C)C(c2c3c(c4)OC(=O)CO)=O)C)O)O)=O)C)C)O)C)O)C)OC(C)=O)C
InChi:	InChI=1S/C39H49NO14/c1-17-11-10-12-18(2)38(49)40-24-15-26(53-27(43)16-41)28-29(34(24)47)33(46)22(6)36-30(28)37(48)39(8,54-36)51-14-13-25(50-9)19(3)35(52-23(7)42)21(5)32(45)20(4)31(17)44/h10-15,17,19-21,25,31-32,35,41,44-47H,16H2,1-9H3,(H,40,49)/b11-10+,14-13+,18-12+/t17-,19+,20+,21+,25-,31-,32+,35+,39-/m0/s1
Synonyms:	Rifamycin L
Definition date:	2018-05-24
Last modified:	2021-03-01
Release date:	2018-07-04
Identifier:	(2S,12E,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-21-(acetyloxy)-5,6,17,19-tetrahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-9-yl hydroxyacetate

9PC

9PC
Name:	3-[(6-chloro[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluorobenzamide
Formula:	C14 H8 Cl F2 N3 O2 S
SMILES:	Fc3ccc(OCc1nc2cc(Cl)cnc2s1)c(F)c3C(=O)N
InChi:	InChI=1S/C14H8ClF2N3O2S/c15-6-3-8-14(19-4-6)23-10(20-8)5-22-9-2-1-7(16)11(12(9)17)13(18)21/h1-4H,5H2,(H2,18,21)
Synonyms:	PC190723
Definition date:	2012-01-27
Last modified:	2021-03-01
Identifier:	3-[(6-chloro[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluorobenzamide

9PD

9PD
Name:	Dodecyldimethylphosphine oxide
Formula:	C14 H31 O P
SMILES:	CCCCCCCCCCCCP(=O)(C)C
InChi:	InChI=1S/C14H31OP/c1-4-5-6-7-8-9-10-11-12-13-14-16(2,3)15/h4-14H2,1-3H3
Synonyms:	APO-12
Definition date:	2020-04-16
Last modified:	2021-03-01
Release date:	2020-10-28
Identifier:	dodecyl(dimethyl)oxo-lambda~5~-phosphane

9PE

9PE
Name:	(1R)-2-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(heptanoyloxy)methyl]ethyl octadecanoate
Formula:	C30 H60 N O8 P
SMILES:	O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(OCCN)O)CCCCCC
InChi:	InChI=1S/C30H60NO8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-30(33)39-28(27-38-40(34,35)37-25-24-31)26-36-29(32)22-20-8-6-4-2/h28H,3-27,31H2,1-2H3,(H,34,35)/t28-/m1/s1
Synonyms:	3-SN-PHOSPHATIDYLETHANOLAMINE
Definition date:	2008-04-28
Last modified:	2021-03-01
Identifier:	(1R)-2-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(heptanoyloxy)methyl]ethyl octadecanoate

Q8V

Q8V
Name:	ethyl (2Z)-3-amino-2-cyano-3-phenylprop-2-enoate
Formula:	C12 H12 N2 O2
SMILES:	c1cc(C(=C(C(OCC)=O)C#N)N)ccc1
InChi:	InChI=1S/C12H12N2O2/c1-2-16-12(15)10(8-13)11(14)9-6-4-3-5-7-9/h3-7H,2,14H2,1H3/b11-10-
Synonyms:	phenamacril
Definition date:	2019-10-03
Last modified:	2021-03-01
Release date:	2020-03-25
Identifier:	ethyl (2Z)-3-amino-2-cyano-3-phenylprop-2-enoate

9PL

9PL
Name:	(3S,4R)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]dihydrofuran-2(3H)-one
Formula:	C11 H16 N2 O2
SMILES:	O=C2OCC(Cc1n(cnc1)C)C2CC
InChi:	InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1
Synonyms:	PILOCARPINE
Definition date:	2011-07-26
Last modified:	2021-03-01
Identifier:	(3S,4R)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]dihydrofuran-2(3H)-one

9QY

9QY
Name:	methyl 2-[2-(1-benzyl-1H-imidazol-2-yl)ethyl]-3-chloro-4,6-dihydroxybenzoate
Formula:	C20 H19 Cl N2 O4
SMILES:	COC(=O)c3c(cc(c(c3CCc2nccn2Cc1ccccc1)Cl)O)O
InChi:	InChI=1S/C20H19ClN2O4/c1-27-20(26)18-14(19(21)16(25)11-15(18)24)7-8-17-22-9-10-23(17)12-13-5-3-2-4-6-13/h2-6,9-11,24-25H,7-8,12H2,1H3
Synonyms:	resorcinylic inhibitor BnIm
Definition date:	2017-06-01
Last modified:	2021-03-01
Release date:	2018-04-18
Identifier:	methyl 2-[2-(1-benzyl-1H-imidazol-2-yl)ethyl]-3-chloro-4,6-dihydroxybenzoate

QB5

QB5
Name:	N-(2-(1H-imidazol-4-yl)ethyl)-4-acetamido-3-(benzyloxy)benzamide
Formula:	C21 H22 N4 O3
SMILES:	CC(=O)Nc1ccc(cc1OCc2ccccc2)C(=O)NCCc3c[nH]cn3
InChi:	InChI=1S/C21H22N4O3/c1-15(26)25-19-8-7-17(21(27)23-10-9-18-12-22-14-24-18)11-20(19)28-13-16-5-3-2-4-6-16/h2-8,11-12,14H,9-10,13H2,1H3,(H,22,24)(H,23,27)(H,25,26)
Synonyms:	4-acetamido-~{N}-[2-(1~{H}-imidazol-4-yl)ethyl]-3-phenylmethoxy-benzamide
Definition date:	2020-06-01
Last modified:	2021-03-01
Release date:	2020-07-29
Identifier:	4-acetamido-~{N}-[2-(1~{H}-imidazol-4-yl)ethyl]-3-phenylmethoxy-benzamide

9SC

9SC
Name:	7-[4-[4-[2,3-bis(chloranyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
Formula:	C23 H27 Cl2 N3 O2
SMILES:	Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl
InChi:	InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
Synonyms:	Aripiprazole
Definition date:	2018-07-11
Last modified:	2021-03-01
Release date:	2018-10-24
Identifier:	7-[4-[4-[2,3-bis(chloranyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1~{H}-quinolin-2-one

9SL

9SL
Name:	[(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,9,10-tetrahydro-3H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate
Formula:	C10 H17 N7 O4
SMILES:	C132C(CCN1C(=NC(COC(=O)N)C2NC(=N3)N)N)(O)O
InChi:	InChI=1S/C10H17N7O4/c11-6-15-5-4(3-21-8(13)18)14-7(12)17-2-1-9(19,20)10(5,17)16-6/h4-5,19-20H,1-3H2,(H2,12,14)(H2,13,18)(H3,11,15,16)/t4-,5-,10-/m0/s1
Synonyms:	Saxitoxin
Definition date:	2018-07-18
Last modified:	2021-03-01
Release date:	2018-08-08
Identifier:	[(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,9,10-tetrahydro-3H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate

9SR

9SR
Name:	(1R,5R,6R,7R,9S,11S,12S,13S,14S)-3-amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1~7,11~.0~1,6~]tetradec-3-ene-5,9,12,13,14-pentol (non-preferred name)
Formula:	C11 H17 N3 O8
SMILES:	N1C32C(C(N=C1N)O)C4C(CO)(C(C2O)OC(C3O)(O4)O)O
InChi:	InChI=1S/C11H17N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-20H,1H2,(H3,12,13,14)/t2-,3-,4-,5+,6-,7+,9+,10-,11+/m1/s1
Synonyms:	Tetrodotoxin
Definition date:	2018-07-18
Last modified:	2021-03-01
Release date:	2018-08-08
Identifier:	(1R,5R,6R,7R,9S,11S,12S,13S,14S)-3-amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1~7,11~.0~1,6~]tetradec-3-ene-5,9,12,13,14-pentol (non-preferred name)

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