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K8S

K8S
Name:	(3S)-N-(4-chlorophenyl)-5,5-difluoro-1-[3-(furan-2-yl)benzene-1-carbonyl]piperidine-3-carboxamide
Formula:	C23 H19 Cl F2 N2 O3
SMILES:	c4c(NC(=O)C1CC(F)(F)CN(C1)C(c3cccc(c2occc2)c3)=O)ccc(c4)Cl
InChi:	InChI=1S/C23H19ClF2N2O3/c24-18-6-8-19(9-7-18)27-21(29)17-12-23(25,26)14-28(13-17)22(30)16-4-1-3-15(11-16)20-5-2-10-31-20/h1-11,17H,12-14H2,(H,27,29)/t17-/m0/s1
Definition date:	2018-11-08
Last modified:	2019-07-05
Release date:	2019-07-10
Identifier:	(3S)-N-(4-chlorophenyl)-5,5-difluoro-1-[3-(furan-2-yl)benzene-1-carbonyl]piperidine-3-carboxamide

PD9

PD9
Name:	(~{E})-2-cyano-~{N},~{N}-diethyl-3-[3-nitro-4,5-bis(oxidanyl)phenyl]prop-2-enamide
Formula:	C14 H15 N3 O5
SMILES:	CCN(CC)C(=O)C(=Cc1cc(O)c(O)c(c1)[N+]([O-])=O)C#N
InChi:	InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+
Definition date:	2015-10-30
Last modified:	2019-07-05
Release date:	2019-07-10
Identifier:	(~{E})-2-cyano-~{N},~{N}-diethyl-3-[3-nitro-4,5-bis(oxidanyl)phenyl]prop-2-enamide

DJ9

DJ9
Name:	2-(1H-indol-6-yl)-4-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-c]pyridine
Formula:	C23 H20 N4 O3
SMILES:	COc1c(OC)cc(cc1OC)c2c3c(ccn2)nc(n3)c4ccc5c(c4)ncc5
InChi:	InChI=1S/C23H20N4O3/c1-28-18-11-15(12-19(29-2)22(18)30-3)20-21-16(7-9-25-20)26-23(27-21)14-5-4-13-6-8-24-17(13)10-14/h4-12,24H,1-3H3,(H,26,27)
Definition date:	2018-01-24
Last modified:	2019-07-05
Release date:	2019-07-10
Identifier:	2-(1H-indol-6-yl)-4-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-c]pyridine

DU5

DU5
Name:	~{N}-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propyl]benzamide
Formula:	C23 H26 N4 O
SMILES:	O=C(NCCCN1CCN(CC1)c2nccc3ccccc23)c4ccccc4
InChi:	InChI=1S/C23H26N4O/c28-23(20-8-2-1-3-9-20)25-12-6-14-26-15-17-27(18-16-26)22-21-10-5-4-7-19(21)11-13-24-22/h1-5,7-11,13H,6,12,14-18H2,(H,25,28)
Definition date:	2018-01-30
Last modified:	2019-07-05
Release date:	2019-07-10
Identifier:	~{N}-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propyl]benzamide

NQJ

NQJ
Name:	methyl N-(5-{[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl}-4-methylthiophene-2-carbonyl)-D-phenylalaninate
Formula:	C23 H20 Cl F3 N2 O5 S2
SMILES:	COC(C(Cc1ccccc1)NC(c3cc(C)c(S(Nc2c(ccc(c2)C(F)(F)F)Cl)(=O)=O)s3)=O)=O
InChi:	InChI=1S/C23H20ClF3N2O5S2/c1-13-10-19(20(30)28-18(21(31)34-2)11-14-6-4-3-5-7-14)35-22(13)36(32,33)29-17-12-15(23(25,26)27)8-9-16(17)24/h3-10,12,18,29H,11H2,1-2H3,(H,28,30)/t18-/m1/s1
Definition date:	2019-05-24
Last modified:	2019-06-28
Release date:	2019-07-03
Identifier:	methyl N-(5-{[2-chloro-5-(trifluoromethyl)phenyl]sulfamoyl}-4-methylthiophene-2-carbonyl)-D-phenylalaninate

G3T

G3T
Name:	1-[4-[[(2~{S})-4-~{tert}-butylmorpholin-2-yl]methoxy]phenyl]-3-cyclohexyl-urea
Formula:	C22 H35 N3 O3
SMILES:	CC(C)(C)N1CCO[CH](COc2ccc(NC(=O)NC3CCCCC3)cc2)C1
InChi:	InChI=1S/C22H35N3O3/c1-22(2,3)25-13-14-27-20(15-25)16-28-19-11-9-18(10-12-19)24-21(26)23-17-7-5-4-6-8-17/h9-12,17,20H,4-8,13-16H2,1-3H3,(H2,23,24,26)/t20-/m0/s1
Definition date:	2018-08-23
Last modified:	2019-06-28
Release date:	2019-07-03
Identifier:	1-[4-[[(2~{S})-4-~{tert}-butylmorpholin-2-yl]methoxy]phenyl]-3-cyclohexyl-urea

H3W

H3W
Name:	bisphenol-B
Formula:	C16 H18 O2
SMILES:	CCC(C)(c1ccc(O)cc1)c2ccc(O)cc2
InChi:	InChI=1S/C16H18O2/c1-3-16(2,12-4-8-14(17)9-5-12)13-6-10-15(18)11-7-13/h4-11,17-18H,3H2,1-2H3
Definition date:	2018-11-15
Last modified:	2019-06-28
Release date:	2019-07-03
Identifier:	4-[2-(4-hydroxyphenyl)butan-2-yl]phenol

H3Z

H3Z
Name:	4-propan-2-ylphenol
Formula:	C9 H12 O
SMILES:	CC(C)c1ccc(O)cc1
InChi:	InChI=1S/C9H12O/c1-7(2)8-3-5-9(10)6-4-8/h3-7,10H,1-2H3
Definition date:	2018-11-15
Last modified:	2019-06-28
Release date:	2019-07-03
Identifier:	4-propan-2-ylphenol

H42

H42
Name:	5,6,7,8-tetrahydronaphthalen-2-ol
Formula:	C10 H12 O
SMILES:	Oc1ccc2CCCCc2c1
InChi:	InChI=1S/C10H12O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h5-7,11H,1-4H2
Definition date:	2018-11-15
Last modified:	2019-06-28
Release date:	2019-07-03
Identifier:	5,6,7,8-tetrahydronaphthalen-2-ol

H48

H48
Name:	4-[1-(4-hydroxyphenyl)ethyl]phenol
Formula:	C14 H14 O2
SMILES:	CC(c1ccc(O)cc1)c2ccc(O)cc2
InChi:	InChI=1S/C14H14O2/c1-10(11-2-6-13(15)7-3-11)12-4-8-14(16)9-5-12/h2-10,15-16H,1H3
Definition date:	2018-11-15
Last modified:	2019-06-28
Release date:	2019-07-03
Identifier:	4-[1-(4-hydroxyphenyl)ethyl]phenol

H4Q

H4Q
Name:	4-[(2~{R})-butan-2-yl]phenol
Formula:	C10 H14 O
SMILES:	CC[CH](C)c1ccc(O)cc1
InChi:	InChI=1S/C10H14O/c1-3-8(2)9-4-6-10(11)7-5-9/h4-8,11H,3H2,1-2H3/t8-/m1/s1
Definition date:	2018-11-16
Last modified:	2019-06-28
Release date:	2019-07-03
Identifier:	4-[(2~{R})-butan-2-yl]phenol

HFY

HFY
Name:	8-{[(2-chlorophenyl)methyl]amino}adenosine
Formula:	C17 H19 Cl N6 O4
SMILES:	OC4C(n2c(nc1c(N)ncnc12)NCc3ccccc3Cl)OC(CO)C4O
InChi:	InChI=1S/C17H19ClN6O4/c18-9-4-2-1-3-8(9)5-20-17-23-11-14(19)21-7-22-15(11)24(17)16-13(27)12(26)10(6-25)28-16/h1-4,7,10,12-13,16,25-27H,5-6H2,(H,20,23)(H2,19,21,22)/t10-,12-,13-,16-/m1/s1
Definition date:	2018-06-28
Last modified:	2019-06-28
Release date:	2019-07-03
Identifier:	8-{[(2-chlorophenyl)methyl]amino}adenosine

KFY

KFY
Name:	9-[(2E)-but-2-en-1-yl]-8-[(3,4,5-trimethoxyphenyl)methyl]-9H-purin-6-amine
Formula:	C19 H23 N5 O3
SMILES:	c12ncnc(c1nc(n2CC=CC)Cc3cc(OC)c(OC)c(c3)OC)N
InChi:	InChI=1S/C19H23N5O3/c1-5-6-7-24-15(23-16-18(20)21-11-22-19(16)24)10-12-8-13(25-2)17(27-4)14(9-12)26-3/h5-6,8-9,11H,7,10H2,1-4H3,(H2,20,21,22)/b6-5+
Definition date:	2018-12-03
Last modified:	2019-06-28
Release date:	2019-07-03
Identifier:	9-[(2E)-but-2-en-1-yl]-8-[(3,4,5-trimethoxyphenyl)methyl]-9H-purin-6-amine

JJW

JJW
Name:	(2~{S},3~{S},4~{R})-2-[[4-[4-(2-ethoxyethoxy)phenyl]-1,2,3-triazol-1-yl]methyl]pyrrolidine-3,4-diol
Formula:	C17 H24 N4 O4
SMILES:	CCOCCOc1ccc(cc1)c2cn(C[CH]3NC[CH](O)[CH]3O)nn2
InChi:	InChI=1S/C17H24N4O4/c1-2-24-7-8-25-13-5-3-12(4-6-13)14-10-21(20-19-14)11-15-17(23)16(22)9-18-15/h3-6,10,15-18,22-23H,2,7-9,11H2,1H3/t15-,16+,17-/m0/s1
Definition date:	2019-03-06
Last modified:	2019-06-28
Release date:	2019-07-03
Identifier:	(2~{S},3~{S},4~{R})-2-[[4-[4-(2-ethoxyethoxy)phenyl]-1,2,3-triazol-1-yl]methyl]pyrrolidine-3,4-diol

JSK

JSK
Name:	(2~{S},3~{S},4~{R})-2-[[4-[4-[2-[2-(2-azanylidenehydrazinyl)ethoxy]ethoxy]phenyl]-1,2,3-triazol-1-yl]methyl]pyrrolidine-3,4-diol
Formula:	C17 H25 N7 O4
SMILES:	O[CH]1CN[CH](Cn2cc(nn2)c3ccc(OCCOCCNN=N)cc3)[CH]1O
InChi:	InChI=1S/C17H25N7O4/c18-22-20-5-6-27-7-8-28-13-3-1-12(2-4-13)14-10-24(23-21-14)11-15-17(26)16(25)9-19-15/h1-4,10,15-17,19,25-26H,5-9,11H2,(H2,18,20)/t15-,16+,17-/m0/s1
Definition date:	2019-03-22
Last modified:	2019-06-28
Release date:	2019-07-03
Identifier:	(2~{S},3~{S},4~{R})-2-[[4-[4-[2-[2-(2-azanylidenehydrazinyl)ethoxy]ethoxy]phenyl]-1,2,3-triazol-1-yl]methyl]pyrrolidine-3,4-diol

JTA

JTA
Name:	4-hydroxy-8-nitroquinoline-3-carboxylic acid
Formula:	C10 H6 N2 O5
SMILES:	c2cc(c1c(c(c(C(O)=O)cn1)O)c2)[N+](=O)[O-]
InChi:	InChI=1S/C10H6N2O5/c13-9-5-2-1-3-7(12(16)17)8(5)11-4-6(9)10(14)15/h1-4H,(H,11,13)(H,14,15)
Definition date:	2018-09-21
Last modified:	2019-06-28
Release date:	2019-07-03
Identifier:	4-hydroxy-8-nitroquinoline-3-carboxylic acid

JUE

JUE
Name:	~{N}-[(1~{R})-1-(4-methoxyphenyl)-2-oxidanylidene-2-[(4-propan-2-ylphenyl)amino]ethyl]-2-oxidanylidene-3~{H}-pyridine-5-carboxamide
Formula:	C24 H25 N3 O4
SMILES:	COc1ccc(cc1)[CH](NC(=O)C2=CCC(=O)N=C2)C(=O)Nc3ccc(cc3)C(C)C
InChi:	InChI=1S/C24H25N3O4/c1-15(2)16-4-9-19(10-5-16)26-24(30)22(17-6-11-20(31-3)12-7-17)27-23(29)18-8-13-21(28)25-14-18/h4-12,14-15,22H,13H2,1-3H3,(H,26,30)(H,27,29)/t22-/m1/s1
Definition date:	2019-03-28
Last modified:	2019-06-28
Release date:	2019-07-03
Identifier:	~{N}-[(1~{R})-1-(4-methoxyphenyl)-2-oxidanylidene-2-[(4-propan-2-ylphenyl)amino]ethyl]-2-oxidanylidene-3~{H}-pyridine-5-carboxamide

JUH

JUH
Name:	(2~{R})-2-(4-ethylsulfonylphenyl)-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-2-(2-phenylethanoylamino)ethanamide
Formula:	C27 H24 F6 N2 O5 S
SMILES:	CC[S](=O)(=O)c1ccc(cc1)[CH](NC(=O)Cc2ccccc2)C(=O)Nc3ccc(cc3)C(O)(C(F)(F)F)C(F)(F)F
InChi:	InChI=1S/C27H24F6N2O5S/c1-2-41(39,40)21-14-8-18(9-15-21)23(35-22(36)16-17-6-4-3-5-7-17)24(37)34-20-12-10-19(11-13-20)25(38,26(28,29)30)27(31,32)33/h3-15,23,38H,2,16H2,1H3,(H,34,37)(H,35,36)/t23-/m1/s1
Definition date:	2019-03-29
Last modified:	2019-06-28
Release date:	2019-07-03
Identifier:	(2~{R})-2-(4-ethylsulfonylphenyl)-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-2-(2-phenylethanoylamino)ethanamide

JUN

JUN
Name:	(2~{R})-2-acetamido-2-(4-ethylsulfonylphenyl)-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]ethanamide
Formula:	C21 H20 F6 N2 O5 S
SMILES:	CC[S](=O)(=O)c1ccc(cc1)[CH](NC(C)=O)C(=O)Nc2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F
InChi:	InChI=1S/C21H20F6N2O5S/c1-3-35(33,34)16-10-4-13(5-11-16)17(28-12(2)30)18(31)29-15-8-6-14(7-9-15)19(32,20(22,23)24)21(25,26)27/h4-11,17,32H,3H2,1-2H3,(H,28,30)(H,29,31)/t17-/m1/s1
Definition date:	2019-03-29
Last modified:	2019-06-28
Release date:	2019-07-03
Identifier:	(2~{R})-2-acetamido-2-(4-ethylsulfonylphenyl)-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]ethanamide

LKD

LKD
Name:	3-chloro-4,7-difluoro-N-{[2-methoxy-5-(pyridin-4-yl)phenyl]methyl}-N-[trans-4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
Formula:	C29 H28 Cl F2 N3 O2 S
SMILES:	C5(NC)CCC(N(C(=O)c2c(Cl)c1c(c(ccc1F)F)s2)Cc3c(ccc(c3)c4ccncc4)OC)CC5
InChi:	InChI=1S/C29H28ClF2N3O2S/c1-33-20-4-6-21(7-5-20)35(29(36)28-26(30)25-22(31)8-9-23(32)27(25)38-28)16-19-15-18(3-10-24(19)37-2)17-11-13-34-14-12-17/h3,8-15,20-21,33H,4-7,16H2,1-2H3/t20-,21-
Definition date:	2019-02-27
Last modified:	2019-06-28
Release date:	2019-07-03
Identifier:	3-chloro-4,7-difluoro-N-{[2-methoxy-5-(pyridin-4-yl)phenyl]methyl}-N-[trans-4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide

9S0

9S0
Name:	(4R)-6-amino-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-propyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
Formula:	C17 H17 N5 O5
SMILES:	O2c3c(C(c1cc(OC)c(c(c1)N(=O)=O)O)C(=C2N)C#N)c(CCC)nn3
InChi:	InChI=1S/C17H17N5O5/c1-3-4-10-14-13(9(7-18)16(19)27-17(14)21-20-10)8-5-11(22(24)25)15(23)12(6-8)26-2/h5-6,13,23H,3-4,19H2,1-2H3,(H,20,21)/t13-/m0/s1
Definition date:	2018-07-05
Last modified:	2019-06-28
Release date:	2019-07-03
Identifier:	(4R)-6-amino-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-propyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

NBM

NBM
Name:	6-{[(4-nitrophenyl)methyl]sulfanyl}-9-beta-D-ribofuranosyl-9H-purine
Formula:	C17 H17 N5 O6 S
SMILES:	c1cc([N+](=O)[O-])ccc1CSc2ncnc3c2ncn3C4C(O)C(C(CO)O4)O
InChi:	InChI=1S/C17H17N5O6S/c23-5-11-13(24)14(25)17(28-11)21-8-20-12-15(21)18-7-19-16(12)29-6-9-1-3-10(4-2-9)22(26)27/h1-4,7-8,11,13-14,17,23-25H,5-6H2/t11-,13-,14-,17-/m1/s1
Definition date:	2019-03-21
Last modified:	2019-06-28
Release date:	2019-07-03
Identifier:	6-{[(4-nitrophenyl)methyl]sulfanyl}-9-beta-D-ribofuranosyl-9H-purine

8DZ

8DZ
Name:	(1,4-diazepane-1,4-diyl)di(propane-3,1-diyl) bis(3,4,5-trimethoxybenzoate)
Formula:	C31 H44 N2 O10
SMILES:	COc3cc(C(OCCCN2CCCN(CCCOC(=O)c1cc(c(c(c1)OC)OC)OC)CC2)=O)cc(c3OC)OC
InChi:	InChI=1S/C31H44N2O10/c1-36-24-18-22(19-25(37-2)28(24)40-5)30(34)42-16-8-12-32-10-7-11-33(15-14-32)13-9-17-43-31(35)23-20-26(38-3)29(41-6)27(21-23)39-4/h18-21H,7-17H2,1-6H3
Definition date:	2019-03-21
Last modified:	2019-06-28
Release date:	2019-07-03
Identifier:	(1,4-diazepane-1,4-diyl)di(propane-3,1-diyl) bis(3,4,5-trimethoxybenzoate)

K8K

K8K
Name:	~{N}-[(3~{S})-7,9-bis(fluoranyl)-2-oxidanylidene-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3-(phenylmethyl)-1~{H}-1,2,4-triazole-5-carboxamide
Formula:	C20 H17 F2 N5 O2
SMILES:	Fc1cc(F)c2NC(=O)[CH](CCc2c1)NC(=O)c3[nH]nc(Cc4ccccc4)n3
InChi:	InChI=1S/C20H17F2N5O2/c21-13-9-12-6-7-15(19(28)25-17(12)14(22)10-13)23-20(29)18-24-16(26-27-18)8-11-4-2-1-3-5-11/h1-5,9-10,15H,6-8H2,(H,23,29)(H,25,28)(H,24,26,27)/t15-/m0/s1
Definition date:	2019-05-02
Last modified:	2019-06-28
Release date:	2019-07-03
Identifier:	~{N}-[(3~{S})-7,9-bis(fluoranyl)-2-oxidanylidene-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3-(phenylmethyl)-1~{H}-1,2,4-triazole-5-carboxamide

K8V

K8V
Name:	4-[(4-carboxybutanoyl)amino]benzene-1,2-dicarboxylic acid
Formula:	C13 H13 N O7
SMILES:	c1(NC(CCCC(=O)O)=O)ccc(c(c1)C(O)=O)C(O)=O
InChi:	InChI=1S/C13H13NO7/c15-10(2-1-3-11(16)17)14-7-4-5-8(12(18)19)9(6-7)13(20)21/h4-6H,1-3H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)
Definition date:	2018-11-09
Last modified:	2019-06-28
Release date:	2019-07-03
Identifier:	4-[(4-carboxybutanoyl)amino]benzene-1,2-dicarboxylic acid

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