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QET

QET
Name:	[5-fluoranyl-6-(oxan-4-yloxy)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-[2,2,3,3,3-pentakis(fluoranyl)propoxy]phenyl]methanone
Formula:	C24 H23 F6 N O6 S
SMILES:	C[S](=O)(=O)c1ccc(OCC(F)(F)C(F)(F)F)c(c1)C(=O)N2Cc3cc(F)c(OC4CCOCC4)cc3C2
InChi:	InChI=1S/C24H23F6NO6S/c1-38(33,34)17-2-3-20(36-13-23(26,27)24(28,29)30)18(10-17)22(32)31-11-14-8-19(25)21(9-15(14)12-31)37-16-4-6-35-7-5-16/h2-3,8-10,16H,4-7,11-13H2,1H3
Definition date:	2020-06-10
Last modified:	2021-03-12
Release date:	2021-03-17
Identifier:	[5-fluoranyl-6-(oxan-4-yloxy)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-[2,2,3,3,3-pentakis(fluoranyl)propoxy]phenyl]methanone

G72

G72
Name:	(1R,3R,7E,17beta)-17-[(1S)-6,6,6-trifluoro-5-hydroxy-1-(4-hydroxy-4-methylpentyl)-5-(trifluoromethyl)hex-3-yn-1-yl]-9,10-secoestra-5,7-diene-1,3-diol
Formula:	C31 H44 F6 O4
SMILES:	FC(F)(F)C(O)(C#CCC(CCCC(O)(C)C)C2CCC3C(=CC=C1CC(O)CC(O)C1)CCCC23C)C(F)(F)F
InChi:	InChI=1S/C31H44F6O4/c1-27(2,40)14-4-7-21(9-6-16-29(41,30(32,33)34)31(35,36)37)25-12-13-26-22(8-5-15-28(25,26)3)11-10-20-17-23(38)19-24(39)18-20/h10-11,21,23-26,38-41H,4-5,7-9,12-15,17-19H2,1-3H3/b22-11+/t21-,23+,24+,25+,26-,28+/m0/s1
Synonyms:	1,25-dihydroxy-20S-21(3-trideuteromethyl-3-hydroxy-4,4,4-trideuterobutyl)-23-yne-26,27-hexafluoro-19-nor-cholecalciferol
Definition date:	2010-07-22
Last modified:	2021-03-12
Identifier:	(1R,3R,7E,17beta)-17-[(6S)-1,1,1-trifluoro-2,10-dihydroxy-10-methyl-2-(trifluoromethyl)undec-3-yn-6-yl]-9,10-secoestra-5,7-diene-1,3-diol

FWL

FWL
Name:	3-[5-(aminomethyl)-4-(carboxymethyl)-2-iodo-1H-pyrrol-3-yl]propanoic acid
Formula:	C10 H13 I N2 O4
SMILES:	NCc1[nH]c(I)c(CCC(O)=O)c1CC(O)=O
InChi:	InChI=1S/C10H13IN2O4/c11-10-5(1-2-8(14)15)6(3-9(16)17)7(4-12)13-10/h13H,1-4,12H2,(H,14,15)(H,16,17)
Synonyms:	2-iodoporphobilinogen
Definition date:	2020-06-25
Last modified:	2021-03-12
Release date:	2021-03-17
Identifier:	3-[5-(aminomethyl)-4-(2-hydroxy-2-oxoethyl)-2-iodanyl-1~{H}-pyrrol-3-yl]propanoic acid

FX0

FX0
Name:	(2S,4R)-4-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-10,13-dimethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-pentanoic acid
Formula:	C27 H46 O5
SMILES:	CC[CH]1[CH](O)[CH]2[CH]3CC[CH]([CH](C)C[CH](C)C(O)=O)[C]3(C)[CH](O)C[CH]2[C]4(C)CC[CH](O)C[CH]14
InChi:	InChI=1S/C27H46O5/c1-6-17-20-12-16(28)9-10-26(20,4)21-13-22(29)27(5)18(14(2)11-15(3)25(31)32)7-8-19(27)23(21)24(17)30/h14-24,28-30H,6-13H2,1-5H3,(H,31,32)/t14-,15+,16-,17-,18-,19+,20+,21+,22+,23+,24-,26+,27-/m1/s1
Definition date:	2020-06-30
Last modified:	2021-03-12
Release date:	2020-09-09
Identifier:	(2~{S},4~{R})-4-[(3~{R},5~{S},6~{R},7~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-6-ethyl-10,13-dimethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2-methyl-pentanoic acid

GZF

GZF
Name:	[(2R,3R,4S,5S)-5-(2-azanyl-6-oxidanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl bis(oxidanyl)phosphinothioyl hydrogen phosphate
Formula:	C10 H15 N5 O10 P2 S
SMILES:	Nc1nc(O)c2ncn([CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=S)[CH](O)[CH]3O)c2n1
InChi:	InChI=1S/C10H15N5O10P2S/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(24-9)1-23-26(19,20)25-27(21,22)28/h2-3,5-6,9,16-17H,1H2,(H,19,20)(H2,21,22,28)(H3,11,13,14,18)/t3-,5+,6+,9+/m1/s1
Definition date:	2020-10-12
Last modified:	2021-03-12
Release date:	2021-03-17
Identifier:	[(2~{R},3~{R},4~{S},5~{S})-5-(2-azanyl-6-oxidanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl bis(oxidanyl)phosphinothioyl hydrogen phosphate

EUI

EUI
Name:	[3,4-BIS(FLUORANYL)-2-[(2-FLUORANYL-4-IODANYL-PHENYL)AMINO]PHENYL]-[3-OXIDANYL-3-[(2S)-PIPERIDIN-2-YL]AZETIDIN-1-YL]METHANONE
Formula:	C21 H21 F3 I N3 O2
SMILES:	O=C(c2ccc(F)c(F)c2Nc1ccc(I)cc1F)N4CC(O)(C3NCCCC3)C4
InChi:	InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/t17-/m0/s1
Definition date:	2012-03-14
Last modified:	2021-03-12
Release date:	2012-12-14
Identifier:	{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}{3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl}methanone

HZF

HZF
Name:	(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-(4-phenyl-1,2,3-triazol-1-yl)cyclohexene-1-carboxylic acid
Formula:	C22 H28 N4 O4
SMILES:	CCC(CC)O[CH]1C=C(C[CH]([CH]1NC(C)=O)n2cc(nn2)c3ccccc3)C(O)=O
InChi:	InChI=1S/C22H28N4O4/c1-4-17(5-2)30-20-12-16(22(28)29)11-19(21(20)23-14(3)27)26-13-18(24-25-26)15-9-7-6-8-10-15/h6-10,12-13,17,19-21H,4-5,11H2,1-3H3,(H,23,27)(H,28,29)/t19-,20+,21+/m0/s1
Definition date:	2021-03-02
Last modified:	2021-03-12
Release date:	2021-03-17
Identifier:	(3~{R},4~{R},5~{S})-4-acetamido-3-pentan-3-yloxy-5-(4-phenyl-1,2,3-triazol-1-yl)cyclohexene-1-carboxylic acid

2RP

2RP
Name:	(2R)-pentan-2-ol
Formula:	C5 H12 O
SMILES:	OC(C)CCC
InChi:	InChI=1S/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3/t5-/m1/s1
Definition date:	2008-04-10
Last modified:	2021-03-12
Release date:	2021-03-17
Identifier:	(2R)-pentan-2-ol

VRD

VRD
Name:	({3-[amino(oxo)acetyl]-1-benzyl-2-ethyl-1H-indol-4-yl}oxy)acetic acid
Formula:	C21 H20 N2 O5
SMILES:	CCc2c(C(C(=O)N)=O)c1c(cccc1n2Cc3ccccc3)OCC(=O)O
InChi:	InChI=1S/C21H20N2O5/c1-2-14-19(20(26)21(22)27)18-15(9-6-10-16(18)28-12-17(24)25)23(14)11-13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3,(H2,22,27)(H,24,25)
Synonyms:	Varespladib
Definition date:	2019-07-25
Last modified:	2021-03-08
Release date:	2019-12-04
Identifier:	({3-[amino(oxo)acetyl]-1-benzyl-2-ethyl-1H-indol-4-yl}oxy)acetic acid

KTB

KTB
Name:	NeuGc GM3
Formula:	C23 H39 N O20
SMILES:	OC[CH](O)[CH](O)[CH]1O[C](C[CH](O)[CH]1NC(=O)CO)(O[CH]2[CH](O)[CH](CO)O[CH](O[CH]3[CH](O)[CH](O)[CH](O)O[CH]3CO)[CH]2O)C(O)=O
InChi:	InChI=1S/C23H39NO20/c25-2-7(30)12(32)18-11(24-10(31)5-28)6(29)1-23(43-18,22(38)39)44-19-13(33)8(3-26)41-21(16(19)36)42-17-9(4-27)40-20(37)15(35)14(17)34/h6-9,11-21,25-30,32-37H,1-5H2,(H,24,31)(H,38,39)/t6-,7+,8+,9+,11+,12+,13-,14+,15+,16+,17+,18+,19-,20+,21-,23-/m0/s1
Definition date:	2019-06-21
Last modified:	2021-03-08
Release date:	2020-07-15
Identifier:	(2~{S},4~{S},5~{R},6~{R})-2-[(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-2-(hydroxymethyl)-4,5,6-tris(oxidanyl)oxan-3-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-4-oxidanyl-5-(2-oxidanylethanoylamino)-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid

YOG

YOG
Name:	1,3-dihydroxypropan-2-yl (9Z)-octadec-9-enoate
Formula:	C21 H40 O4
SMILES:	O(C(CO)CO)C(=O)CCCCCCC[C@H]=CCCCCCCCC
InChi:	InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-
Definition date:	2020-08-27
Last modified:	2021-03-05
Release date:	2021-03-10
Identifier:	1,3-dihydroxypropan-2-yl (9Z)-octadec-9-enoate

WD7

WD7
Name:	N-{[2-(1,3-dimethyl-2-oxo-6-sulfanylidene-1,2,3,6-tetrahydro-7H-purin-7-yl)ethyl]carbamoyl}methanesulfonamide
Formula:	C11 H16 N6 O4 S2
SMILES:	c12C(N(C)C(=O)N(C)c1ncn2CCNC(NS(C)(=O)=O)=O)=S
InChi:	InChI=1S/C11H16N6O4S2/c1-15-8-7(9(22)16(2)11(15)19)17(6-13-8)5-4-12-10(18)14-23(3,20)21/h6H,4-5H2,1-3H3,(H2,12,14,18)
Definition date:	2020-10-15
Last modified:	2021-03-05
Release date:	2021-03-10
Identifier:	N-{[2-(1,3-dimethyl-2-oxo-6-sulfanylidene-1,2,3,6-tetrahydro-7H-purin-7-yl)ethyl]carbamoyl}methanesulfonamide

WDA

WDA
Name:	5-({4-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)methyl]phenyl}methyl)pyrimidine-2,4,6(1H,3H,5H)-trione
Formula:	C19 H18 N6 O5
SMILES:	C(n2cnc1N(C(=O)N(C(c12)=O)C)C)c3ccc(cc3)CC4C(NC(=O)NC4=O)=O
InChi:	InChI=1S/C19H18N6O5/c1-23-14-13(17(28)24(2)19(23)30)25(9-20-14)8-11-5-3-10(4-6-11)7-12-15(26)21-18(29)22-16(12)27/h3-6,9,12H,7-8H2,1-2H3,(H2,21,22,26,27,29)
Definition date:	2020-10-16
Last modified:	2021-03-05
Release date:	2021-03-10
Identifier:	5-({4-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)methyl]phenyl}methyl)pyrimidine-2,4,6(1H,3H,5H)-trione

WDD

WDD
Name:	1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]amino}-3,7-dihydro-1H-purine-2,6-dione
Formula:	C13 H20 N6 O3
SMILES:	C(Nc1nc2c(n1)C(=O)N(C)C(N2C)=O)CN3CCOCC3
InChi:	InChI=1S/C13H20N6O3/c1-17-10-9(11(20)18(2)13(17)21)15-12(16-10)14-3-4-19-5-7-22-8-6-19/h3-8H2,1-2H3,(H2,14,15,16)
Definition date:	2020-10-16
Last modified:	2021-03-05
Release date:	2021-03-10
Identifier:	1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]amino}-3,7-dihydro-1H-purine-2,6-dione

WDG

WDG
Name:	1-{2-[(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]ethyl}piperidine-4-carboxylic acid
Formula:	C15 H21 N5 O4 S
SMILES:	C(CN1CCC(C(O)=O)CC1)Sc3nc2c(C(N(C)C(N2C)=O)=O)n3
InChi:	InChI=1S/C15H21N5O4S/c1-18-11-10(12(21)19(2)15(18)24)16-14(17-11)25-8-7-20-5-3-9(4-6-20)13(22)23/h9H,3-8H2,1-2H3,(H,16,17)(H,22,23)
Definition date:	2020-10-16
Last modified:	2021-03-05
Release date:	2021-03-10
Identifier:	1-{2-[(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]ethyl}piperidine-4-carboxylic acid

WDJ

WDJ
Name:	8-{[2-(1,1-dioxo-1lambda~6~,4-thiazinan-4-yl)ethyl]sulfanyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
Formula:	C13 H19 N5 O4 S2
SMILES:	C3(N(C(c2nc(SCCN1CCS(CC1)(=O)=O)nc2N3C)=O)C)=O
InChi:	InChI=1S/C13H19N5O4S2/c1-16-10-9(11(19)17(2)13(16)20)14-12(15-10)23-6-3-18-4-7-24(21,22)8-5-18/h3-8H2,1-2H3,(H,14,15)
Definition date:	2020-10-16
Last modified:	2021-03-05
Release date:	2021-03-10
Identifier:	8-{[2-(1,1-dioxo-1lambda~6~,4-thiazinan-4-yl)ethyl]sulfanyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione

WDM

WDM
Name:	1,3-dimethyl-8-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}-6-sulfanylidene-1,3,6,7-tetrahydro-2H-purin-2-one
Formula:	C13 H17 N5 O3 S2
SMILES:	C(CSc2nc1N(C(=O)N(C)C(c1n2)=S)C)(N3CCOCC3)=O
InChi:	InChI=1S/C13H17N5O3S2/c1-16-10-9(11(22)17(2)13(16)20)14-12(15-10)23-7-8(19)18-3-5-21-6-4-18/h3-7H2,1-2H3,(H,14,15)
Definition date:	2020-10-16
Last modified:	2021-03-05
Release date:	2021-03-10
Identifier:	1,3-dimethyl-8-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}-6-sulfanylidene-1,3,6,7-tetrahydro-2H-purin-2-one

NJX

NJX
Name:	1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(3-trimethylsilylprop-2-ynyl)quinazoline-2,4-dione
Formula:	C23 H26 N2 O5 Si
SMILES:	CN1C(=O)N(CC#C[Si](C)(C)C)C(=O)c2c(C)c(ccc12)C(=O)C3=C(O)CCCC3=O
InChi:	InChI=1S/C23H26N2O5Si/c1-14-15(21(28)20-17(26)8-6-9-18(20)27)10-11-16-19(14)22(29)25(23(30)24(16)2)12-7-13-31(3,4)5/h10-11,26H,6,8-9,12H2,1-5H3
Definition date:	2020-03-19
Last modified:	2021-03-05
Release date:	2021-03-10
Identifier:	1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(3-trimethylsilylprop-2-ynyl)quinazoline-2,4-dione

Y6V

Y6V
Name:	~{N}-cyclopropyl-3-oxidanylidene-~{N}-(thiophen-2-ylmethyl)-4~{H}-1,4-benzoxazine-7-carboxamide
Formula:	C17 H16 N2 O3 S
SMILES:	O=C1COc2cc(ccc2N1)C(=O)N(Cc3sccc3)C4CC4
InChi:	InChI=1S/C17H16N2O3S/c20-16-10-22-15-8-11(3-6-14(15)18-16)17(21)19(12-4-5-12)9-13-2-1-7-23-13/h1-3,6-8,12H,4-5,9-10H2,(H,18,20)
Definition date:	2021-02-08
Last modified:	2021-03-05
Release date:	2021-03-10
Identifier:	~{N}-cyclopropyl-3-oxidanylidene-~{N}-(thiophen-2-ylmethyl)-4~{H}-1,4-benzoxazine-7-carboxamide

U6G

U6G
Name:	4-chloro-N-{[1-(3-chlorobenzene-1-carbonyl)-1,2,3,4-tetrahydroquinolin-6-yl]methyl}benzamide
Formula:	C24 H20 Cl2 N2 O2
SMILES:	c4(ccc(C(=O)NCc1ccc2c(c1)CCCN2C(=O)c3cccc(c3)Cl)cc4)Cl
InChi:	InChI=1S/C24H20Cl2N2O2/c25-20-9-7-17(8-10-20)23(29)27-15-16-6-11-22-18(13-16)4-2-12-28(22)24(30)19-3-1-5-21(26)14-19/h1,3,5-11,13-14H,2,4,12,15H2,(H,27,29)
Definition date:	2020-04-28
Last modified:	2021-03-05
Release date:	2021-03-10
Identifier:	4-chloro-N-{[1-(3-chlorobenzene-1-carbonyl)-1,2,3,4-tetrahydroquinolin-6-yl]methyl}benzamide

VKV

VKV
Name:	2-{[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraen-1-yl]oxy}propane-1,3-diol
Formula:	C23 H40 O3
SMILES:	C(CO)(OCCCCC=C/CC=C/C/C=CC/C=CCCCCC)CO
InChi:	InChI=1S/C23H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-23(21-24)22-25/h6-7,9-10,12-13,15-16,23-25H,2-5,8,11,14,17-22H2,1H3/b7-6-,10-9-,13-12-,16-15-
Synonyms:	2-Arachidonyl Glycerol Ether
Definition date:	2020-08-24
Last modified:	2021-03-05
Release date:	2021-03-10
Identifier:	2-{[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraen-1-yl]oxy}propane-1,3-diol

SZQ

SZQ
Name:	Trans-methylferulate
Formula:	C11 H12 O4
SMILES:	COC(=O)C=Cc1ccc(O)c(OC)c1
InChi:	InChI=1S/C11H12O4/c1-14-10-7-8(3-5-9(10)12)4-6-11(13)15-2/h3-7,12H,1-2H3/b6-4+
Synonyms:	methyl (~{E})-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enoate
Definition date:	2020-12-08
Last modified:	2021-03-05
Release date:	2021-03-10
Identifier:	methyl (~{E})-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enoate

VL7

VL7
Name:	1,3-dihydroxypropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate
Formula:	C21 H38 O4
SMILES:	C(CC(=O)OC(CO)CO)CCCCCC=[C@H]CC=C/CCCCC
InChi:	InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3/b7-6-,10-9-
Definition date:	2020-08-26
Last modified:	2021-03-05
Release date:	2021-03-10
Identifier:	1,3-dihydroxypropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate

VLP

VLP
Name:	1,3-dihydroxypropan-2-yl hexadecanoate
Formula:	C19 H38 O4
SMILES:	C(CCCCCCC(OC(CO)CO)=O)CCCCCCCC
InChi:	InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-18(16-20)17-21/h18,20-21H,2-17H2,1H3
Definition date:	2020-08-27
Last modified:	2021-03-05
Release date:	2021-03-10
Identifier:	1,3-dihydroxypropan-2-yl hexadecanoate

VLZ

VLZ
Name:	1,3-dihydroxypropan-2-yl dodecanoate
Formula:	C15 H30 O4
SMILES:	O(C(CO)CO)C(=O)CCCCCCCCCCC
InChi:	InChI=1S/C15H30O4/c1-2-3-4-5-6-7-8-9-10-11-15(18)19-14(12-16)13-17/h14,16-17H,2-13H2,1H3
Synonyms:	2-lauroylglycerol
Definition date:	2020-09-15
Last modified:	2021-03-05
Release date:	2021-03-10
Identifier:	1,3-dihydroxypropan-2-yl dodecanoate

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