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T9Y

T9Y
Name:	ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
Formula:	C7 H7 F3 N2 O2
SMILES:	c1c(c(C(F)(F)F)nn1)C(OCC)=O
InChi:	InChI=1S/C7H7F3N2O2/c1-2-14-6(13)4-3-11-12-5(4)7(8,9)10/h3H,2H2,1H3,(H,11,12)
Definition date:	2020-03-18
Last modified:	2020-06-05
Release date:	2020-06-10
Identifier:	ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate

SWP

SWP
Name:	methyl ((10R,14S)-14-(4-(3-chloro-2,6-difluorophenyl)-6-oxo-3,6-dihydro- 1(2h)-pyridinyl)-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.0~2,7~]nonadeca- 1(19),2,4,6,15,17-hexaen-5-yl)carbamate
Formula:	C31 H29 Cl F2 N4 O4
SMILES:	COC(=O)Nc1ccc2c(NC(=O)[CH](C)CCC[CH](N3CCC(=CC3=O)c4c(F)ccc(Cl)c4F)c5cc2ccn5)c1
InChi:	InChI=1S/C31H29ClF2N4O4/c1-17-4-3-5-26(38-13-11-19(15-27(38)39)28-23(33)9-8-22(32)29(28)34)25-14-18(10-12-35-25)21-7-6-20(36-31(41)42-2)16-24(21)37-30(17)40/h6-10,12,14-17,26H,3-5,11,13H2,1-2H3,(H,36,41)(H,37,40)/t17-,26+/m1/s1
Definition date:	2020-03-12
Last modified:	2020-06-05
Release date:	2020-06-10
Identifier:	methyl ~{N}-[(10~{R},14~{S})-14-[4-[3-chloranyl-2,6-bis(fluoranyl)phenyl]-6-oxidanylidene-2,3-dihydropyridin-1-yl]-10-methyl-9-oxidanylidene-8,16-diazatricyclo[13.3.1.0^{2,7}]nonadeca-1(18),2,4,6,15(19),16-hexaen-5-yl]carbamate

VSK

VSK
Name:	(2~{S})-2-azanyl-3-(1~{H}-indol-3-yl)-~{N}-[2-(2,4,6-trimethylphenyl)ethyl]propanamide
Formula:	C22 H27 N3 O
SMILES:	Cc1cc(C)c(CCNC(=O)[CH](N)Cc2c[nH]c3ccccc23)c(C)c1
InChi:	InChI=1S/C22H27N3O/c1-14-10-15(2)18(16(3)11-14)8-9-24-22(26)20(23)12-17-13-25-21-7-5-4-6-19(17)21/h4-7,10-11,13,20,25H,8-9,12,23H2,1-3H3,(H,24,26)/t20-/m0/s1
Synonyms:	VSK-B24
Definition date:	2017-07-21
Last modified:	2020-06-05
Release date:	2018-09-12
Identifier:	(2~{S})-2-azanyl-3-(1~{H}-indol-3-yl)-~{N}-[2-(2,4,6-trimethylphenyl)ethyl]propanamide

UKV

UKV
Name:	(5Z)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Formula:	C11 H9 N O2 S2
SMILES:	COc2cccc([C@H]=C1C(NC(S1)=S)=O)c2
InChi:	InChI=1S/C11H9NO2S2/c1-14-8-4-2-3-7(5-8)6-9-10(13)12-11(15)16-9/h2-6H,1H3,(H,12,13,15)/b9-6-
Definition date:	2020-05-20
Last modified:	2020-06-05
Release date:	2020-06-10
Identifier:	(5Z)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

UL1

UL1
Name:	(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Formula:	C12 H11 N O3 S2
SMILES:	COc2ccc([C@H]=C1C(=O)NC(=S)S1)cc2OC
InChi:	InChI=1S/C12H11NO3S2/c1-15-8-4-3-7(5-9(8)16-2)6-10-11(14)13-12(17)18-10/h3-6H,1-2H3,(H,13,14,17)/b10-6-
Definition date:	2020-05-20
Last modified:	2020-06-05
Release date:	2020-06-10
Identifier:	(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

QY4

QY4
Name:	N-[(8beta,11alpha,12alpha)-8-{[methyl(phenyl)amino]methyl}-1,6:7,14-dicycloprosta-1(6),2,4,7(14)-tetraen-11-yl]sulfuric diamide
Formula:	C28 H39 N3 O2 S
SMILES:	C21(CCC(C1CC(CCCCCC)=C2c3ccccc3)NS(N)(=O)=O)CN(C)c4ccccc4
InChi:	InChI=1S/C28H39N3O2S/c1-3-4-5-8-15-23-20-25-26(30-34(29,32)33)18-19-28(25,27(23)22-13-9-6-10-14-22)21-31(2)24-16-11-7-12-17-24/h6-7,9-14,16-17,25-26,30H,3-5,8,15,18-21H2,1-2H3,(H2,29,32,33)/t25-,26-,28-/m0/s1
Definition date:	2020-01-14
Last modified:	2020-06-05
Release date:	2020-06-10
Identifier:	N-[(8beta,11alpha,12alpha)-8-{[methyl(phenyl)amino]methyl}-1,6:7,14-dicycloprosta-1(6),2,4,7(14)-tetraen-11-yl]sulfuric diamide

QZ8

QZ8
Name:	3-methyl-4-phenyl-2,7-dihydropyrazolo[3,4-b]pyridin-6-one
Formula:	C13 H11 N3 O
SMILES:	Cc1[nH]nc2NC(=O)C=C(c3ccccc3)c12
InChi:	InChI=1S/C13H11N3O/c1-8-12-10(9-5-3-2-4-6-9)7-11(17)14-13(12)16-15-8/h2-7H,1H3,(H2,14,15,16,17)
Definition date:	2019-12-13
Last modified:	2020-06-05
Release date:	2020-06-10
Identifier:	3-methyl-4-phenyl-2,7-dihydropyrazolo[3,4-b]pyridin-6-one

QDA

QDA
Name:	N~4~,N~6~-dicyclopentyl-2-(methylsulfanyl)-5-nitropyrimidine-4,6-diamine
Formula:	C15 H23 N5 O2 S
SMILES:	c2([N+]([O-])=O)c(NC1CCCC1)nc(nc2NC3CCCC3)SC
InChi:	InChI=1S/C15H23N5O2S/c1-23-15-18-13(16-10-6-2-3-7-10)12(20(21)22)14(19-15)17-11-8-4-5-9-11/h10-11H,2-9H2,1H3,(H2,16,17,18,19)
Definition date:	2019-10-16
Last modified:	2020-06-05
Release date:	2020-06-10
Identifier:	N~4~,N~6~-dicyclopentyl-2-(methylsulfanyl)-5-nitropyrimidine-4,6-diamine

CKU

CKU
Name:	(3~{S},4~{R},5~{R})-4,5-bis(oxidanyl)-1-propyl-piperidine-3-carboxylic acid
Formula:	C9 H17 N O4
SMILES:	CCCN1C[CH](O)[CH](O)[CH](C1)C(O)=O
InChi:	InChI=1S/C9H17NO4/c1-2-3-10-4-6(9(13)14)8(12)7(11)5-10/h6-8,11-12H,2-5H2,1H3,(H,13,14)/t6-,7+,8+/m0/s1
Definition date:	2019-05-09
Last modified:	2020-06-05
Release date:	2020-06-10
Identifier:	(3~{S},4~{R},5~{R})-4,5-bis(oxidanyl)-1-propyl-piperidine-3-carboxylic acid

CKX

CKX
Name:	(2~{S},3~{S},4~{R},5~{R})-4,5-bis(oxidanyl)-2-propyl-piperidine-3-carboxylic acid
Formula:	C9 H17 N O4
SMILES:	CCC[CH]1NC[CH](O)[CH](O)[CH]1C(O)=O
InChi:	InChI=1S/C9H17NO4/c1-2-3-5-7(9(13)14)8(12)6(11)4-10-5/h5-8,10-12H,2-4H2,1H3,(H,13,14)/t5-,6+,7-,8-/m0/s1
Definition date:	2019-05-09
Last modified:	2020-06-05
Release date:	2020-06-10
Identifier:	(2~{S},3~{S},4~{R},5~{R})-4,5-bis(oxidanyl)-2-propyl-piperidine-3-carboxylic acid

L5K

L5K
Name:	~{N}-[3-[(7-nitrodibenzofuran-2-yl)sulfonylamino]phenyl]-1-oxidanyl-cyclopropane-1-carboxamide
Formula:	C22 H17 N3 O7 S
SMILES:	OC1(CC1)C(=O)Nc2cccc(N[S](=O)(=O)c3ccc4oc5cc(ccc5c4c3)[N+]([O-])=O)c2
InChi:	InChI=1S/C22H17N3O7S/c26-21(22(27)8-9-22)23-13-2-1-3-14(10-13)24-33(30,31)16-5-7-19-18(12-16)17-6-4-15(25(28)29)11-20(17)32-19/h1-7,10-12,24,27H,8-9H2,(H,23,26)
Definition date:	2019-07-22
Last modified:	2020-06-05
Release date:	2020-06-10
Identifier:	~{N}-[3-[(7-nitrodibenzofuran-2-yl)sulfonylamino]phenyl]-1-oxidanyl-cyclopropane-1-carboxamide

L5N

L5N
Name:	4-[[4-[(5-chloranylthiophen-2-yl)carbonylamino]-1,3-bis(oxidanylidene)isoindol-2-yl]methyl]benzoic acid
Formula:	C21 H13 Cl N2 O5 S
SMILES:	OC(=O)c1ccc(CN2C(=O)c3cccc(NC(=O)c4sc(Cl)cc4)c3C2=O)cc1
InChi:	InChI=1S/C21H13ClN2O5S/c22-16-9-8-15(30-16)18(25)23-14-3-1-2-13-17(14)20(27)24(19(13)26)10-11-4-6-12(7-5-11)21(28)29/h1-9H,10H2,(H,23,25)(H,28,29)
Definition date:	2019-07-22
Last modified:	2020-06-05
Release date:	2020-06-10
Identifier:	4-[[4-[(5-chloranylthiophen-2-yl)carbonylamino]-1,3-bis(oxidanylidene)isoindol-2-yl]methyl]benzoic acid

L8N

L8N
Name:	phenyl-(4-sulfamoylphenoxy)phosphinic acid
Formula:	C12 H12 N O5 P S
SMILES:	N[S](=O)(=O)c1ccc(O[P](O)(=O)c2ccccc2)cc1
InChi:	InChI=1S/C12H12NO5PS/c13-20(16,17)12-8-6-10(7-9-12)18-19(14,15)11-4-2-1-3-5-11/h1-9H,(H,14,15)(H2,13,16,17)
Definition date:	2019-07-29
Last modified:	2020-06-05
Release date:	2020-06-10
Identifier:	phenyl-(4-sulfamoylphenoxy)phosphinic acid

EUL

EUL
Name:	2-bromanyl-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzamide
Formula:	C17 H14 Br N3 O S
SMILES:	Brc1ccccc1C(=O)Nc2ncnc3sc4CCCCc4c23
InChi:	InChI=1S/C17H14BrN3OS/c18-12-7-3-1-5-10(12)16(22)21-15-14-11-6-2-4-8-13(11)23-17(14)20-9-19-15/h1,3,5,7,9H,2,4,6,8H2,(H,19,20,21,22)
Definition date:	2020-01-28
Last modified:	2020-06-05
Release date:	2020-06-10
Identifier:	2-bromanyl-~{N}-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzamide

EYO

EYO
Name:	1,4,7,10,13-pentaoxacyclopentadecane
Formula:	C10 H20 O5
SMILES:	C1COCCOCCOCCOCCO1
InChi:	InChI=1S/C10H20O5/c1-2-12-5-6-14-9-10-15-8-7-13-4-3-11-1/h1-10H2
Definition date:	2020-02-21
Last modified:	2020-06-05
Release date:	2020-06-10
Identifier:	1,4,7,10,13-pentaoxacyclopentadecane

N9T

N9T
Name:	(1~{R},3~{S})-~{N}-(6,7-dimethoxy-2-oxidanylidene-chromen-3-yl)-3-[(phenylmethyl)amino]cyclohexane-1-carboxamide
Formula:	C25 H28 N2 O5
SMILES:	COc1cc2OC(=O)C(=Cc2cc1OC)NC(=O)[CH]3CCC[CH](C3)NCc4ccccc4
InChi:	InChI=1S/C25H28N2O5/c1-30-22-13-18-12-20(25(29)32-21(18)14-23(22)31-2)27-24(28)17-9-6-10-19(11-17)26-15-16-7-4-3-5-8-16/h3-5,7-8,12-14,17,19,26H,6,9-11,15H2,1-2H3,(H,27,28)/t17-,19+/m1/s1
Definition date:	2019-11-21
Last modified:	2020-06-05
Release date:	2020-06-10
Identifier:	(1~{R},3~{S})-~{N}-(6,7-dimethoxy-2-oxidanylidene-chromen-3-yl)-3-[(phenylmethyl)amino]cyclohexane-1-carboxamide

SJP

SJP
Name:	(2R,3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyl)oxy]-3-{[3-O-(2,6-diamino-2,3,4,6-tetradeoxy-beta-L-threo-hexopyranosyl)-beta-D-ribofuranosyl]oxy}-2-hydroxycyclohexyl]-3-fluoro-2-hydroxybutanamide
Formula:	C27 H52 F N7 O11
SMILES:	FC(CN)C(O)C(=O)NC4C(O)C(OC2OC(C(OC1OC(CN)CCC1N)C2O)CO)C(OC3OC(CN)CCC3N)C(N)C4
InChi:	InChI=1S/C27H52FN7O11/c28-12(8-31)18(37)24(40)35-16-5-15(34)21(44-25-13(32)3-1-10(6-29)41-25)23(19(16)38)46-27-20(39)22(17(9-36)43-27)45-26-14(33)4-2-11(7-30)42-26/h10-23,25-27,36-39H,1-9,29-34H2,(H,35,40)/t10-,11+,12+,13+,14+,15-,16+,17+,18-,19-,20+,21+,22+,23+,25+,26+,27-/m0/s1
Definition date:	2014-03-05
Last modified:	2020-06-01
Release date:	2014-11-05
Identifier:	(2R,3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyl)oxy]-3-{[3-O-(2,6-diamino-2,3,4,6-tetradeoxy-beta-L-threo-hexopyranosyl)-beta-D-ribofuranosyl]oxy}-2-hydroxycyclohexyl]-3-fluoro-2-hydroxybutanamide

OBC

OBC
Name:	2-fluorophenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
Formula:	C24 H19 F O6 S
SMILES:	O=S(=O)(Oc1ccccc1F)C2CC5OC2C(c3ccc(O)cc3)=C5c4ccc(O)cc4
InChi:	InChI=1S/C24H19FO6S/c25-18-3-1-2-4-19(18)31-32(28,29)21-13-20-22(14-5-9-16(26)10-6-14)23(24(21)30-20)15-7-11-17(27)12-8-15/h1-12,20-21,24,26-27H,13H2/t20-,21+,24+/m0/s1
Definition date:	2015-05-07
Last modified:	2020-06-01
Release date:	2016-05-04
Identifier:	2-fluorophenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate

OBH

OBH
Name:	cyclohexa-2,5-dien-1-yl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
Formula:	C24 H22 O6 S
SMILES:	c1cc(O)ccc1C3=C(c2ccc(O)cc2)C4OC3CC4S(=O)(=O)OC5C=CCC=C5
InChi:	InChI=1S/C24H22O6S/c25-17-10-6-15(7-11-17)22-20-14-21(31(27,28)30-19-4-2-1-3-5-19)24(29-20)23(22)16-8-12-18(26)13-9-16/h2-13,19-21,24-26H,1,14H2/t20-,21+,24+/m0/s1
Definition date:	2015-05-05
Last modified:	2020-06-01
Release date:	2015-09-09
Identifier:	cyclohexa-2,5-dien-1-yl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate

GNJ

GNJ
Name:	4-hydroxy-8-sulfoquinoline-3-carboxylic acid
Formula:	C10 H7 N O6 S
SMILES:	c1c(c2ncc(c(c2cc1)O)C(=O)O)S(O)(=O)=O
InChi:	InChI=1S/C10H7NO6S/c12-9-5-2-1-3-7(18(15,16)17)8(5)11-4-6(9)10(13)14/h1-4H,(H,11,12)(H,13,14)(H,15,16,17)
Definition date:	2018-05-30
Last modified:	2020-06-01
Release date:	2019-05-29
Identifier:	4-hydroxy-8-sulfoquinoline-3-carboxylic acid

0TM

0TM
Name:	2-{[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl}-N,N-dimethylacetamide
Formula:	C19 H18 Cl N5 O3 S
SMILES:	Clc3cc(OC)c(OC)cc3c1nc(nc2c1c(C#N)cn2)SCC(=O)N(C)C
InChi:	InChI=1S/C19H18ClN5O3S/c1-25(2)15(26)9-29-19-23-17(16-10(7-21)8-22-18(16)24-19)11-5-13(27-3)14(28-4)6-12(11)20/h5-6,8H,9H2,1-4H3,(H,22,23,24)
Definition date:	2012-06-07
Last modified:	2020-06-01
Release date:	2012-10-19
Identifier:	2-{[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl}-N,N-dimethylacetamide

0B1

0B1
Name:	2-amino-6-[(1S,2R)-2-(3'-methoxybiphenyl-3-yl)cyclopropyl]-3-methylpyrimidin-4(3H)-one
Formula:	C21 H21 N3 O2
SMILES:	O=C1C=C(N=C(N)N1C)C4CC4c3cccc(c2cccc(OC)c2)c3
InChi:	InChI=1S/C21H21N3O2/c1-24-20(25)12-19(23-21(24)22)18-11-17(18)15-7-3-5-13(9-15)14-6-4-8-16(10-14)26-2/h3-10,12,17-18H,11H2,1-2H3,(H2,22,23)/t17-,18-/m0/s1
Definition date:	2012-07-26
Last modified:	2020-06-01
Release date:	2012-10-19
Identifier:	2-amino-6-[(1S,2R)-2-(3'-methoxybiphenyl-3-yl)cyclopropyl]-3-methylpyrimidin-4(3H)-one

8C1

8C1
Name:	4-{[(3R)-piperidin-3-yl]oxy}-6-[(propan-2-yl)oxy]quinoline-7-carboxamide
Formula:	C18 H23 N3 O3
SMILES:	c21cc(OC(C)C)c(cc1nccc2OC3CCCNC3)C(N)=O
InChi:	InChI=1S/C18H23N3O3/c1-11(2)23-17-9-13-15(8-14(17)18(19)22)21-7-5-16(13)24-12-4-3-6-20-10-12/h5,7-9,11-12,20H,3-4,6,10H2,1-2H3,(H2,19,22)/t12-/m1/s1
Definition date:	2017-01-18
Last modified:	2020-06-01
Release date:	2017-05-24
Identifier:	4-{[(3R)-piperidin-3-yl]oxy}-6-[(propan-2-yl)oxy]quinoline-7-carboxamide

8KG

8KG
Name:	2-[(5R,7S)-6-HYDROXY-2-PHENYLADAMANTAN-2-YL]-1-(3-HYDROXYAZETIDIN-1-YL)ETHAN-1-ONE
Formula:	C21 H27 N O3
SMILES:	c1c(cccc1)C3(CC(=O)N2CC(O)C2)C4CC5CC3CC(C4)C5O
InChi:	InChI=1S/C21H27NO3/c23-18-11-22(12-18)19(24)10-21(15-4-2-1-3-5-15)16-6-13-7-17(21)9-14(8-16)20(13)25/h1-5,13-14,16-18,20,23,25H,6-12H2/t13-,14+,16-,17+,20-,21-/m1/s1
Definition date:	2017-02-10
Last modified:	2020-06-01
Release date:	2017-11-01
Identifier:	1-(3-hydroxyazetidin-1-yl)-2-[(1R,2S,3S,5R,6S,7S)-6-hydroxy-2-phenyltricyclo[3.3.1.1~3,7~]decan-2-yl]ethan-1-one

4M3

4M3
Name:	N-(4-carbamimidoylbenzoyl)-beta-alanyl-N-[(S)-carboxy(phenyl)methyl]-L-alpha-asparagine
Formula:	C23 H25 N5 O7
SMILES:	c1cc(ccc1C(NCCC(NC(C(NC(c2ccccc2)C(O)=O)=O)CC(O)=O)=O)=O)/C(N)=N
InChi:	InChI=1S/C23H25N5O7/c24-20(25)14-6-8-15(9-7-14)21(32)26-11-10-17(29)27-16(12-18(30)31)22(33)28-19(23(34)35)13-4-2-1-3-5-13/h1-9,16,19H,10-12H2,(H3,24,25)(H,26,32)(H,27,29)(H,28,33)(H,30,31)(H,34,35)/t16-,19-/m0/s1
Definition date:	2015-04-14
Last modified:	2020-06-01
Release date:	2015-12-16
Identifier:	N-(4-carbamimidoylbenzoyl)-beta-alanyl-N-[(S)-carboxy(phenyl)methyl]-L-alpha-asparagine

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