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QO7

QO7
Name:	5-[(4-bromo-2-fluorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzimidazole-6-carboxamide
Formula:	C17 H15 Br F2 N4 O3
SMILES:	c1(ccc(cc1F)Br)Nc2c(C(NOCCO)=O)cc3c(c2F)ncn3C
InChi:	InChI=1S/C17H15BrF2N4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26)
Definition date:	2019-12-02
Last modified:	2021-03-12
Release date:	2020-12-02
Identifier:	5-[(4-bromo-2-fluorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzimidazole-6-carboxamide

QOA

QOA
Name:	N-[(2S)-2,3-dihydroxypropyl]-3-[(2-fluoro-4-iodophenyl)amino]pyridine-4-carboxamide
Formula:	C15 H15 F I N3 O3
SMILES:	c2(Nc1ccc(cc1F)I)c(C(=O)NCC(O)CO)ccnc2
InChi:	InChI=1S/C15H15FIN3O3/c16-12-5-9(17)1-2-13(12)20-14-7-18-4-3-11(14)15(23)19-6-10(22)8-21/h1-5,7,10,20-22H,6,8H2,(H,19,23)/t10-/m0/s1
Definition date:	2019-12-02
Last modified:	2021-03-12
Release date:	2020-12-02
Identifier:	N-[(2S)-2,3-dihydroxypropyl]-3-[(2-fluoro-4-iodophenyl)amino]pyridine-4-carboxamide

R3B

R3B
Name:	(2S,9S,12R)-2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-24,27-dimethoxy-11,18,22-trioxa-4-azatetracyclo[21.2.2.113,17.04,9]octacosa-1(25),13(28),14,16,23,26-hexaene-3,10-dione
Formula:	C42 H53 N O9
SMILES:	COc1ccc(CC[CH]2OC(=O)[CH]3CCCCN3C(=O)[CH](C4CCCCC4)c5cc(OC)c(OCCCOc6cccc2c6)c(OC)c5)cc1OC
InChi:	InChI=1S/C42H53NO9/c1-46-35-20-18-28(24-36(35)47-2)17-19-34-30-14-10-15-32(25-30)50-22-11-23-51-40-37(48-3)26-31(27-38(40)49-4)39(29-12-6-5-7-13-29)41(44)43-21-9-8-16-33(43)42(45)52-34/h10,14-15,18,20,24-27,29,33-34,39H,5-9,11-13,16-17,19,21-23H2,1-4H3/t33-,34+,39-/m0/s1
Definition date:	2020-08-27
Last modified:	2021-03-12
Release date:	2021-03-17

R3E

R3E
Name:	(2S,9S,12R,20Z)-2-cyclohexyl-12-[2-(3,4-dimethoxyphenyl)ethyl]-28,31-dimethoxy-11,18,23,26-tetraoxa-4-azatetracyclo[25.2.2.113,17.04,9]dotriaconta-1(29),13(32),14,16,20,27,30-heptaene-3,10-dione
Formula:	C45 H57 N O10
SMILES:	COc1ccc(CC[CH]2OC(=O)[CH]3CCCCN3C(=O)[CH](C4CCCCC4)c5cc(OC)c(OCCOCC=CCOc6cccc2c6)c(OC)c5)cc1OC
InChi:	InChI=1S/C45H57NO10/c1-49-38-21-19-31(27-39(38)50-2)18-20-37-33-15-12-16-35(28-33)54-24-11-10-23-53-25-26-55-43-40(51-3)29-34(30-41(43)52-4)42(32-13-6-5-7-14-32)44(47)46-22-9-8-17-36(46)45(48)56-37/h10-12,15-16,19,21,27-30,32,36-37,42H,5-9,13-14,17-18,20,22-26H2,1-4H3/b11-10-/t36-,37+,42-/m0/s1
Definition date:	2020-08-27
Last modified:	2021-03-12
Release date:	2021-03-17

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

VAY

VAY
Name:	{(1R,2R,3S,4R)-4-[(5-{4-[(1S)-1-(6-bromopyridin-2-yl)-1-hydroxyethyl]thiophene-2-carbonyl}pyrimidin-4-yl)amino]-2,3-dihydroxycyclopentyl}methyl sulfamate
Formula:	C22 H24 Br N5 O7 S2
SMILES:	C1C(COS(=O)(N)=O)C(C(C1Nc2c(cncn2)C(c4cc(C(C)(c3cccc(n3)Br)O)cs4)=O)O)O
InChi:	InChI=1S/C22H24BrN5O7S2/c1-22(32,16-3-2-4-17(23)28-16)12-6-15(36-9-12)19(30)13-7-25-10-26-21(13)27-14-5-11(18(29)20(14)31)8-35-37(24,33)34/h2-4,6-7,9-11,14,18,20,29,31-32H,5,8H2,1H3,(H2,24,33,34)(H,25,26,27)/t11-,14-,18-,20+,22+/m1/s1
Definition date:	2020-07-22
Last modified:	2021-03-05
Release date:	2021-03-10
Identifier:	{(1R,2R,3S,4R)-4-[(5-{4-[(1S)-1-(6-bromopyridin-2-yl)-1-hydroxyethyl]thiophene-2-carbonyl}pyrimidin-4-yl)amino]-2,3-dihydroxycyclopentyl}methyl sulfamate

VPY

VPY
Name:	S-[(2R)-2,3-dihydroxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenethioate
Formula:	C23 H38 O3 S
SMILES:	S(C(=O)CCC[C@H]=CC[C@H]=CCC=[C@H]C[C@H]=[C@H]CCCCC)CC(O)CO
InChi:	InChI=1S/C23H38O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15-/t22-/m1/s1
Definition date:	2020-09-02
Last modified:	2021-03-05
Release date:	2021-03-10
Identifier:	S-[(2R)-2,3-dihydroxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenethioate

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

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

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

V1Y

V1Y
Name:	4-amino-N-{1-[(3-chloro-2-fluorophenyl)amino]-6-methylisoquinolin-5-yl}thieno[3,2-d]pyrimidine-7-carboxamide
Formula:	C23 H16 Cl F N6 O S
SMILES:	c1cc(c(c2c1c(ncc2)Nc3c(c(ccc3)Cl)F)NC(c5c4c(c(ncn4)N)sc5)=O)C
InChi:	InChI=1S/C23H16ClFN6OS/c1-11-5-6-13-12(7-8-27-22(13)30-16-4-2-3-15(24)17(16)25)18(11)31-23(32)14-9-33-20-19(14)28-10-29-21(20)26/h2-10H,1H3,(H,27,30)(H,31,32)(H2,26,28,29)
Synonyms:	Belvarafenib
Definition date:	2020-06-16
Last modified:	2021-03-05
Release date:	2021-03-10
Identifier:	4-amino-N-{1-[(3-chloro-2-fluorophenyl)amino]-6-methylisoquinolin-5-yl}thieno[3,2-d]pyrimidine-7-carboxamide

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

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

HNX

HNX
Name:	(2~{S})-2-azanyl-7-(naphthalen-1-ylmethoxy)-3,4-dihydro-1~{H}-naphthalene-2-carboxylic acid
Formula:	C22 H21 N O3
SMILES:	N[C]1(CCc2ccc(OCc3cccc4ccccc34)cc2C1)C(O)=O
InChi:	InChI=1S/C22H21NO3/c23-22(21(24)25)11-10-15-8-9-19(12-18(15)13-22)26-14-17-6-3-5-16-4-1-2-7-20(16)17/h1-9,12H,10-11,13-14,23H2,(H,24,25)/t22-/m0/s1
Definition date:	2021-01-22
Last modified:	2021-03-05
Release date:	2021-03-10
Identifier:	(2~{S})-2-azanyl-7-(naphthalen-1-ylmethoxy)-3,4-dihydro-1~{H}-naphthalene-2-carboxylic acid

HO0

HO0
Name:	(2~{S})-2-azanyl-7-[(2-phenylphenyl)methoxy]-3,4-dihydro-1~{H}-naphthalene-2-carboxylic acid
Formula:	C24 H23 N O3
SMILES:	N[C]1(CCc2ccc(OCc3ccccc3c4ccccc4)cc2C1)C(O)=O
InChi:	InChI=1S/C24H23NO3/c25-24(23(26)27)13-12-17-10-11-21(14-20(17)15-24)28-16-19-8-4-5-9-22(19)18-6-2-1-3-7-18/h1-11,14H,12-13,15-16,25H2,(H,26,27)/t24-/m0/s1
Definition date:	2021-01-22
Last modified:	2021-03-05
Release date:	2021-03-10
Identifier:	(2~{S})-2-azanyl-7-[(2-phenylphenyl)methoxy]-3,4-dihydro-1~{H}-naphthalene-2-carboxylic acid

SEV

SEV
Name:	3,5-bis(fluoranyl)-~{N}-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide
Formula:	C20 H16 F2 N2 O4 S
SMILES:	COc1ccc(N[S](=O)(=O)c2cccc(NC(=O)c3cc(F)cc(F)c3)c2)cc1
InChi:	InChI=1S/C20H16F2N2O4S/c1-28-18-7-5-16(6-8-18)24-29(26,27)19-4-2-3-17(12-19)23-20(25)13-9-14(21)11-15(22)10-13/h2-12,24H,1H3,(H,23,25)
Definition date:	2020-03-08
Last modified:	2021-03-05
Release date:	2021-03-10
Identifier:	3,5-bis(fluoranyl)-~{N}-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide

SJD

SJD
Name:	3,5-bis(fluoranyl)-~{N}-[3-[(2-fluoranyl-4-methoxy-phenyl)sulfamoyl]phenyl]benzamide
Formula:	C20 H15 F3 N2 O4 S
SMILES:	COc1ccc(N[S](=O)(=O)c2cccc(NC(=O)c3cc(F)cc(F)c3)c2)c(F)c1
InChi:	InChI=1S/C20H15F3N2O4S/c1-29-16-5-6-19(18(23)11-16)25-30(27,28)17-4-2-3-15(10-17)24-20(26)12-7-13(21)9-14(22)8-12/h2-11,25H,1H3,(H,24,26)
Definition date:	2020-03-09
Last modified:	2021-03-05
Release date:	2021-03-10
Identifier:	3,5-bis(fluoranyl)-~{N}-[3-[(2-fluoranyl-4-methoxy-phenyl)sulfamoyl]phenyl]benzamide

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