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WJP

WJP
Name:	methyl (3R,6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraen-1-yl dihydrogen diphosphate
Formula:	C26 H48 O7 P2
SMILES:	CC(CC[C@H]=C(CCC=C(/C)CCC=C(CC[C@H]=C(C)C)C)C)CCOP(=O)(O)OP(OC)(=O)O
InChi:	InChI=1S/C26H48O7P2/c1-22(2)12-8-13-23(3)14-9-15-24(4)16-10-17-25(5)18-11-19-26(6)20-21-32-35(29,30)33-34(27,28)31-7/h12,14,16,18,26H,8-11,13,15,17,19-21H2,1-7H3,(H,27,28)(H,29,30)/b23-14+,24-16+,25-18-/t26-/m1/s1
Synonyms:	dolichol-pp
Definition date:	2020-10-30
Last modified:	2021-03-01
Release date:	2020-11-11
Identifier:	methyl (3R,6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraen-1-yl dihydrogen diphosphate

RNH

RNH
Name:	(2R)-N-[3-(heptylamino)-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide
Formula:	C16 H32 N2 O4
SMILES:	O=C(NCCC(=O)NCCCCCCC)C(O)C(C)(C)CO
InChi:	InChI=1S/C16H32N2O4/c1-4-5-6-7-8-10-17-13(20)9-11-18-15(22)14(21)16(2,3)12-19/h14,19,21H,4-12H2,1-3H3,(H,17,20)(H,18,22)/t14-/m0/s1
Synonyms:	N-heptylpantothenamide
Definition date:	2011-07-05
Last modified:	2021-03-01
Identifier:	(2R)-N-[3-(heptylamino)-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide

P8P

P8P
Name:	(2R)-3-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}propane-1,2-diyl dioctanoate
Formula:	C19 H38 O11 P2
SMILES:	O=P(O)(O)OP(=O)(OCC(OC(=O)CCCCCCC)COC(=O)CCCCCCC)O
InChi:	InChI=1S/C19H38O11P2/c1-3-5-7-9-11-13-18(20)27-15-17(16-28-32(25,26)30-31(22,23)24)29-19(21)14-12-10-8-6-4-2/h17H,3-16H2,1-2H3,(H,25,26)(H2,22,23,24)/t17-/m1/s1
Synonyms:	dioctanoylglycerol pyrophosphate
Definition date:	2011-07-06
Last modified:	2021-03-01
Identifier:	(2R)-3-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}propane-1,2-diyl dioctanoate

P8Q

P8Q
Name:	(S)-N1-(4-(2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetamido)phenyl)-N8-hydroxyoctanediamide
Formula:	C33 H36 Cl N7 O4 S
SMILES:	Cc1sc2n3c(C)nnc3[CH](CC(=O)Nc4ccc(NC(=O)CCCCCCC(=O)NO)cc4)N=C(c5ccc(Cl)cc5)c2c1C
InChi:	InChI=1S/C33H36ClN7O4S/c1-19-20(2)46-33-30(19)31(22-10-12-23(34)13-11-22)37-26(32-39-38-21(3)41(32)33)18-29(44)36-25-16-14-24(15-17-25)35-27(42)8-6-4-5-7-9-28(43)40-45/h10-17,26,45H,4-9,18H2,1-3H3,(H,35,42)(H,36,44)(H,40,43)/t26-/m0/s1
Synonyms:	TW12
Definition date:	2020-04-17
Last modified:	2021-03-01
Release date:	2020-05-06
Identifier:	~{N}-[4-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]phenyl]-~{N}'-oxidanyl-octanediamide

P8S

P8S
Name:	heptadecafluoro-1-octanesulfonic acid
Formula:	C8 H F17 O3 S
SMILES:	FC(F)(C(F)(F)S(=O)(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChi:	InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28)
Synonyms:	perfluorooctane sulfonate
Definition date:	2012-03-27
Last modified:	2021-03-01
Identifier:	1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid

U3D

U3D
Name:	[(2R)-3-[(Z)-icos-11-enoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
Formula:	C46 H88 N O8 P
SMILES:	C(C=[C@H]CCCCCCCC)CCCCCCCCC(=O)OCC(OC(=O)CCCCCCCC=C/CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
InChi:	InChI=1S/C46H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h20-22,24,44H,6-19,23,25-43H2,1-5H3/b22-20-,24-21-/t44-/m1/s1
Synonyms:	[(2~{R})-2-[(~{Z})-octadec-9-enoyl]oxy-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propyl] (~{Z})-icos-11-enoate
Definition date:	2020-04-13
Last modified:	2021-03-01
Release date:	2020-07-01
Identifier:	(2R)-3-{[(11Z)-icos-11-enoyl]oxy}-2-{[(9Z)-octadec-9-enoyl]oxy}propyl 2-(trimethylazaniumyl)ethyl phosphate

YIN

YIN
Name:	(6R,7S)-6,7-bis(4-bromophenyl)-7,11-dihydro-6H-chromeno[4,3-d][1,2,4]triazolo[1,5-a]pyrimidine
Formula:	C24 H16 Br2 N4 O
SMILES:	Brc1ccc(cc1)C2N6N=CNC6=NC4=C2C(Oc3ccccc34)c5ccc(Br)cc5
InChi:	InChI=1S/C24H16Br2N4O/c25-16-9-5-14(6-10-16)22-20-21(29-24-27-13-28-30(22)24)18-3-1-2-4-19(18)31-23(20)15-7-11-17(26)12-8-15/h1-13,22-23H,(H,27,28,29)/t22-,23+/m0/s1
Synonyms:	chromenotriazolopyrimidine 1
Definition date:	2009-09-25
Last modified:	2021-03-01
Identifier:	(6R,7S)-6,7-bis(4-bromophenyl)-7,11-dihydro-6H-chromeno[4,3-d][1,2,4]triazolo[1,5-a]pyrimidine

WJZ

WJZ
Name:	TIOPRONIN
Formula:	C5 H9 N O3 S
SMILES:	C[CH](S)C(=O)NCC(O)=O
InChi:	InChI=1S/C5H9NO3S/c1-3(10)5(9)6-2-4(7)8/h3,10H,2H2,1H3,(H,6,9)(H,7,8)/t3-/m0/s1
Synonyms:	THIOLA
Definition date:	2015-06-25
Last modified:	2021-03-01
Release date:	2015-07-07
Identifier:	2-[[(2S)-2-sulfanylpropanoyl]amino]ethanoic acid

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

XDM

XDM
Name:	~{N}-[(3-chlorophenyl)methyl]-4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrole-2-carboxamide
Formula:	C17 H19 Cl N2 O2
SMILES:	CCc1c([nH]c(C)c1C(C)=O)C(=O)NCc2cccc(Cl)c2
InChi:	InChI=1S/C17H19ClN2O2/c1-4-14-15(11(3)21)10(2)20-16(14)17(22)19-9-12-6-5-7-13(18)8-12/h5-8,20H,4,9H2,1-3H3,(H,19,22)
Synonyms:	XDM1
Definition date:	2016-08-13
Last modified:	2021-03-01
Release date:	2017-08-16
Identifier:	~{N}-[(3-chlorophenyl)methyl]-4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrole-2-carboxamide

XDN

XDN
Name:	PIPERIDINE-3,4,5-TRIOL
Formula:	C5 H11 N O3
SMILES:	OC1CNCC(O)C1O
InChi:	InChI=1S/C5H11NO3/c7-3-1-6-2-4(8)5(3)9/h3-9H,1-2H2/t3-,4+,5+
Synonyms:	XYLOSE-DERIVED 1-DEOXY-NOJIRIMYCIN
Definition date:	2000-08-16
Last modified:	2021-03-01
Identifier:	(3R,4r,5S)-piperidine-3,4,5-triol

AOO

AOO
Name:	N-ethyl-6-methoxy-N'-(1-methylethyl)-1,3,5-triazine-2,4-diamine
Formula:	C9 H17 N5 O
SMILES:	O(c1nc(nc(n1)NC(C)C)NCC)C
InChi:	InChI=1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)
Synonyms:	Atraton
Definition date:	2010-03-05
Last modified:	2021-03-01
Identifier:	N-ethyl-6-methoxy-N'-(propan-2-yl)-1,3,5-triazine-2,4-diamine

W42

W42
Name:	5-(5-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)PENTYL)-3-(HYDROXYETHYL OXYMETHYLENEOXYMETHYL) ISOXAZOLE
Formula:	C21 H26 Cl2 N2 O6
SMILES:	Clc3c(OCCCCCc1onc(c1)COCOCCO)c(Cl)cc(C2=NCCO2)c3
InChi:	InChI=1S/C21H26Cl2N2O6/c22-18-10-15(21-24-5-8-30-21)11-19(23)20(18)29-7-3-1-2-4-17-12-16(25-31-17)13-28-14-27-9-6-26/h10-12,26H,1-9,13-14H2
Synonyms:	COMPOUND WIN VIII
Definition date:	1999-07-08
Last modified:	2021-03-01
Identifier:	2-{[(5-{5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}isoxazol-3-yl)methoxy]methoxy}ethanol

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

AOQ

AOQ
Name:	2-[trans-4-(4-chlorophenyl)cyclohexyl]-3-hydroxynaphthalene-1,4-dione
Formula:	C22 H19 Cl O3
SMILES:	Clc1ccc(cc1)C4CCC(C=3C(=O)c2ccccc2C(=O)C=3O)CC4
InChi:	InChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,26H,5-8H2/t13-,15-
Synonyms:	Atovaquone
Definition date:	2014-06-03
Last modified:	2021-03-01
Release date:	2014-06-11
Identifier:	2-[trans-4-(4-chlorophenyl)cyclohexyl]-3-hydroxynaphthalene-1,4-dione

MS3

MS3
Name:	N,N-[2,5-O-DIBENZYL-GLUCARYL]-DI-[VALINYL-AMINOMETHANYL-PYRIDINE]
Formula:	C42 H52 N6 O8
SMILES:	O=C(NCc1ncccc1)C(NC(=O)C(OCc2ccccc2)C(O)C(O)C(OCc3ccccc3)C(=O)NC(C(=O)NCc4ncccc4)C(C)C)C(C)C
InChi:	InChI=1S/C42H52N6O8/c1-27(2)33(39(51)45-23-31-19-11-13-21-43-31)47-41(53)37(55-25-29-15-7-5-8-16-29)35(49)36(50)38(56-26-30-17-9-6-10-18-30)42(54)48-34(28(3)4)40(52)46-24-32-20-12-14-22-44-32/h5-22,27-28,33-38,49-50H,23-26H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t33-,34-,35+,36+,37+,38+/m0/s1
Synonyms:	INHIBITOR MSA367
Definition date:	2000-03-13
Last modified:	2021-03-01
Identifier:	(2R,3R,4R,5R)-2,5-bis(benzyloxy)-3,4-dihydroxy-N,N'-bis{(1S)-2-methyl-1-[(pyridin-2-ylmethyl)carbamoyl]propyl}hexanediamide (non-preferred name)

YIX

YIX
Name:	1-ethyl-3-(2-{[3-(1-methylethyl)[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl}benzyl)urea
Formula:	C19 H23 N5 O S
SMILES:	O=C(NCC)NCc3ccccc3Sc1cn2c(nnc2cc1)C(C)C
InChi:	InChI=1S/C19H23N5OS/c1-4-20-19(25)21-11-14-7-5-6-8-16(14)26-15-9-10-17-22-23-18(13(2)3)24(17)12-15/h5-10,12-13H,4,11H2,1-3H3,(H2,20,21,25)
Synonyms:	CE-159167
Definition date:	2011-05-17
Last modified:	2021-03-01
Identifier:	1-ethyl-3-(2-{[3-(1-methylethyl)[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl}benzyl)urea

PNR

PNR
Name:	4-nitrophenyl hexadecanoate
Formula:	C22 H35 N O4
SMILES:	O=C(Oc1ccc(cc1)[N+]([O-])=O)CCCCCCCCCCCCCCC
InChi:	InChI=1S/C22H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(24)27-21-18-16-20(17-19-21)23(25)26/h16-19H,2-15H2,1H3
Synonyms:	paranitrophenyl palmitate
Definition date:	2014-05-08
Last modified:	2021-03-01
Release date:	2014-05-21
Identifier:	4-nitrophenyl hexadecanoate

AOX

AOX
Name:	(3Beta,5alpha)-3-Hydroxyandrostan-17-one
Formula:	C19 H30 O2
SMILES:	O=C2C1(CCC3C(C1CC2)CCC4C3(CCC(O)C4)C)C
InChi:	InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,18-,19-/m0/s1
Synonyms:	Epiandrosterone
Definition date:	2011-12-18
Last modified:	2021-03-01
Identifier:	(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxidanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

S2A

S2A
Name:	(1R,3A'S,10'S,10A'R)-7-METHOXY-2-OXO-10',10A'-DIHYDRO-2H,3A'H-SPIRO[NAPHTHALENE-1,3'-PENTALENO[1,2-B]NAPHTHALEN]-10'-YL 2,6-DIDEOXY-2-(METHYLAMINO)-ALPHA-D-GALACTOPYRANOSIDE
Formula:	C33 H33 N O6
SMILES:	O=C7C=Cc1ccc(OC)cc1C76C=CC5C(OC2OC(C(O)C(O)C2NC)C)c4cc3ccccc3cc4C56
InChi:	InChI=1S/C33H33NO6/c1-17-29(36)30(37)28(34-2)32(39-17)40-31-22-12-13-33(25-16-21(38-3)10-8-18(25)9-11-26(33)35)27(22)23-14-19-6-4-5-7-20(19)15-24(23)31/h4-17,22,27-32,34,36-37H,1-3H3/t17-,22-,27+,28-,29+,30-,31+,32-,33-/m1/s1
Synonyms:	SPIROCYCLIC ALKENE
Definition date:	2007-01-10
Last modified:	2021-03-01
Identifier:	(1R,3a'S,10'S,10a'R)-7-methoxy-2-oxo-10',10a'-dihydro-2H,3a'H-spiro[naphthalene-1,3'-pentaleno[1,2-b]naphthalen]-10'-yl 2,6-dideoxy-2-(methylamino)-alpha-D-galactopyranoside

TAX

TAX
Name:	(Z)-2-[4-(1,2)-DIPHENYL-1-BUTENYL)-PHENOXY]-N,N-DIMETHYLETHANAMINIUM
Formula:	C26 H30 N O
SMILES:	O(c1ccc(cc1)C(c2ccccc2)=C(c3ccccc3)CC)CC[NH+](C)C
InChi:	InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/p+1/b26-25+
Synonyms:	CIS FORM OF TAMOXIFEN
Definition date:	2000-08-14
Last modified:	2021-03-01
Identifier:	2-{4-[(1E)-1,2-diphenylbut-1-en-1-yl]phenoxy}-N,N-dimethylethanaminium

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

NZZ

NZZ
Name:	(2Z)-3,7-dimethylocta-2,6-dien-1-ol
Formula:	C10 H18 O
SMILES:	C/C(C)=C/CCC(C)=[C@H]CO
InChi:	InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7-
Synonyms:	nerol
Definition date:	2019-06-27
Last modified:	2021-03-01
Release date:	2020-07-01
Identifier:	(2Z)-3,7-dimethylocta-2,6-dien-1-ol

NLI

NLI
Name:	N-[2-(carbamimidamidooxy)ethyl]-2-{3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1(2H)-yl}acetamide
Formula:	C18 H23 F2 N7 O3
SMILES:	O=C(NCCONC(=[N@H])N)CN1C(=CN=C(C1=O)NCC(F)(F)c2ccccc2)C
InChi:	InChI=1S/C18H23F2N7O3/c1-12-9-24-15(25-11-18(19,20)13-5-3-2-4-6-13)16(29)27(12)10-14(28)23-7-8-30-26-17(21)22/h2-6,9H,7-8,10-11H2,1H3,(H,23,28)(H,24,25)(H4,21,22,26)
Synonyms:	RWJ-671818
Definition date:	2010-04-15
Last modified:	2021-03-01
Identifier:	N-[2-(carbamimidamidooxy)ethyl]-2-{3-[(2,2-difluoro-2-phenylethyl)amino]-6-methyl-2-oxopyrazin-1(2H)-yl}acetamide

MSC

MSC
Name:	2,5-DIBENZYLOXY-3,4-DIHYDROXY-HEXANEDIOIC ACID 2-CHLORO-6-FLUORO-BENZYLAMIDE (2-HYDROXY-INDAN-1- YL)-AMIDE
Formula:	C36 H36 Cl F N2 O7
SMILES:	Fc1cccc(Cl)c1CNC(=O)C(OCc2ccccc2)C(O)C(O)C(OCc3ccccc3)C(=O)NC5c4ccccc4CC5O
InChi:	InChI=1S/C36H36ClFN2O7/c37-27-16-9-17-28(38)26(27)19-39-35(44)33(46-20-22-10-3-1-4-11-22)31(42)32(43)34(47-21-23-12-5-2-6-13-23)36(45)40-30-25-15-8-7-14-24(25)18-29(30)41/h1-17,29-34,41-43H,18-21H2,(H,39,44)(H,40,45)/t29-,30+,31-,32-,33-,34-/m1/s1
Synonyms:	INHIBITOR MSL370
Definition date:	1999-10-05
Last modified:	2021-03-01
Identifier:	(2R,3R,4R,5R)-2,5-bis(benzyloxy)-N-(2-chloro-6-fluorobenzyl)-3,4-dihydroxy-N'-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]hexanediamide (non-preferred name)

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