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D4Y

D4Y
Name:	(3S)-5-fluoro-3-hydroxy-1,3-dihydro-2H-indol-2-one
Formula:	C8 H6 F N O2
SMILES:	c12C(C(=O)Nc1ccc(c2)F)O
InChi:	InChI=1S/C8H6FNO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3,7,11H,(H,10,12)/t7-/m0/s1
Definition date:	2017-10-18
Last modified:	2018-09-07
Release date:	2018-09-12
Identifier:	(3S)-5-fluoro-3-hydroxy-1,3-dihydro-2H-indol-2-one

E3N

E3N
Name:	1-[(4~{S})-9-propan-2-ylsulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-[[4-(trifluoromethyloxy)phenyl]methyl]urea
Formula:	C21 H30 F3 N3 O5 S
SMILES:	CC(C)[S](=O)(=O)N1CCC2(CC1)C[CH](CCO2)NC(=O)NCc3ccc(OC(F)(F)F)cc3
InChi:	InChI=1S/C21H30F3N3O5S/c1-15(2)33(29,30)27-10-8-20(9-11-27)13-17(7-12-31-20)26-19(28)25-14-16-3-5-18(6-4-16)32-21(22,23)24/h3-6,15,17H,7-14H2,1-2H3,(H2,25,26,28)/t17-/m0/s1
Definition date:	2018-02-16
Last modified:	2018-09-07
Release date:	2018-09-12
Identifier:	1-[(4~{S})-9-propan-2-ylsulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-[[4-(trifluoromethyloxy)phenyl]methyl]urea

EM9

EM9
Name:	N-butyl-11-[(7alpha,9beta,13alpha,14beta,16alpha,17alpha)-16-chloro-3,17-dihydroxyestra-1,3,5(10)-trien-7-yl]-N-methylundecanamide
Formula:	C34 H54 Cl N O3
SMILES:	C(CCCCCCCCCC(N(CCCC)C)=O)C1C3C(c2c(C1)cc(cc2)O)CCC4(C(O)C(Cl)CC34)C
InChi:	InChI=1S/C34H54ClNO3/c1-4-5-20-36(3)31(38)15-13-11-9-7-6-8-10-12-14-24-21-25-22-26(37)16-17-27(25)28-18-19-34(2)29(32(24)28)23-30(35)33(34)39/h16-17,22,24,28-30,32-33,37,39H,4-15,18-21,23H2,1-3H3/t24-,28-,29+,30-,32-,33+,34+/m1/s1
Definition date:	2018-06-21
Last modified:	2018-09-07
Release date:	2018-09-12
Identifier:	N-butyl-11-[(7alpha,9beta,13alpha,14beta,16alpha,17alpha)-16-chloro-3,17-dihydroxyestra-1,3,5(10)-trien-7-yl]-N-methylundecanamide

EPW

EPW
Name:	Cystargolide B- bound form
Formula:	C17 H30 N2 O7
SMILES:	CC(C)[CH](NC(=O)[CH](NC(=O)[CH](O)[CH](C(C)C)C(O)=O)C(C)C)C(O)=O
InChi:	InChI=1S/C17H30N2O7/c1-7(2)10(16(23)24)13(20)15(22)18-11(8(3)4)14(21)19-12(9(5)6)17(25)26/h7-13,20H,1-6H3,(H,18,22)(H,19,21)(H,23,24)(H,25,26)/t10-,11-,12-,13+/m0/s1
Definition date:	2018-04-06
Last modified:	2018-09-07
Release date:	2018-09-12
Identifier:	(2~{S},3~{R})-4-[[(2~{S})-3-methyl-1-[[(2~{S})-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-4-oxidanylidene-2-propan-2-yl-butanoic acid

EQE

EQE
Name:	(2~{S},3~{R})-4-[[(2~{S})-3-methyl-1-[[(2~{S})-3-methyl-1-oxidanylidene-1-phenylmethoxy-butan-2-yl]amino]-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-4-oxidanylidene-2-propan-2-yl-butanoic acid
Formula:	C24 H36 N2 O7
SMILES:	CC(C)[CH](NC(=O)[CH](O)[CH](C(C)C)C(O)=O)C(=O)N[CH](C(C)C)C(=O)OCc1ccccc1
InChi:	InChI=1S/C24H36N2O7/c1-13(2)17(23(30)31)20(27)22(29)25-18(14(3)4)21(28)26-19(15(5)6)24(32)33-12-16-10-8-7-9-11-16/h7-11,13-15,17-20,27H,12H2,1-6H3,(H,25,29)(H,26,28)(H,30,31)/t17-,18-,19-,20+/m0/s1
Definition date:	2018-04-09
Last modified:	2018-09-07
Release date:	2018-09-12
Identifier:	(2~{S},3~{R})-4-[[(2~{S})-3-methyl-1-[[(2~{S})-3-methyl-1-oxidanylidene-1-phenylmethoxy-butan-2-yl]amino]-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-4-oxidanylidene-2-propan-2-yl-butanoic acid

EZE

EZE
Name:	trans-oxyresveratrol
Formula:	C14 H12 O4
SMILES:	Oc1ccc(C=Cc2cc(O)cc(O)c2)c(O)c1
InChi:	InChI=1S/C14H12O4/c15-11-4-3-10(14(18)8-11)2-1-9-5-12(16)7-13(17)6-9/h1-8,15-18H/b2-1+
Definition date:	2018-05-10
Last modified:	2018-09-07
Release date:	2018-09-12
Identifier:	4-[(~{E})-2-[3,5-bis(oxidanyl)phenyl]ethenyl]benzene-1,3-diol

EZH

EZH
Name:	cis-oxyresveratrol
Formula:	C14 H12 O4
SMILES:	Oc1ccc(C=Cc2cc(O)cc(O)c2)c(O)c1
InChi:	InChI=1S/C14H12O4/c15-11-4-3-10(14(18)8-11)2-1-9-5-12(16)7-13(17)6-9/h1-8,15-18H/b2-1-
Definition date:	2018-05-10
Last modified:	2018-09-07
Release date:	2018-09-12
Identifier:	4-[(~{Z})-2-[3,5-bis(oxidanyl)phenyl]ethenyl]benzene-1,3-diol

FYH

FYH
Name:	3-(morpholin-4-ylmethyl)-~{N}-[4-(trifluoromethyloxy)phenyl]benzamide
Formula:	C19 H19 F3 N2 O3
SMILES:	FC(F)(F)Oc1ccc(NC(=O)c2cccc(CN3CCOCC3)c2)cc1
InChi:	InChI=1S/C19H19F3N2O3/c20-19(21,22)27-17-6-4-16(5-7-17)23-18(25)15-3-1-2-14(12-15)13-24-8-10-26-11-9-24/h1-7,12H,8-11,13H2,(H,23,25)
Definition date:	2018-08-17
Last modified:	2018-09-07
Release date:	2018-09-12
Identifier:	3-(morpholin-4-ylmethyl)-~{N}-[4-(trifluoromethyloxy)phenyl]benzamide

G9K

G9K
Name:	[2-(1H-indol-3-yl)-1H-imidazol-4-yl](8-methoxy-1,4-benzodioxin-6-yl)methanone
Formula:	C21 H15 N3 O4
SMILES:	COc2c1c(OC=CO1)cc(c2)C(c3cnc(n3)c5c4c(cccc4)nc5)=O
InChi:	InChI=1S/C21H15N3O4/c1-26-17-8-12(9-18-20(17)28-7-6-27-18)19(25)16-11-23-21(24-16)14-10-22-15-5-3-2-4-13(14)15/h2-11,22H,1H3,(H,23,24)
Definition date:	2018-04-27
Last modified:	2018-09-07
Release date:	2018-09-12
Identifier:	[2-(1H-indol-3-yl)-1H-imidazol-4-yl](8-methoxy-1,4-benzodioxin-6-yl)methanone

HRY

HRY
Name:	5-(4-{[(3-chlorophenyl)methyl]amino}-2-{4-[2-(dimethylamino)ethyl]piperazin-1-yl}quinazolin-6-yl)-1-methylpyridin-2(1H)-one
Formula:	C29 H34 Cl N7 O
SMILES:	n3c2ccc(C=1C=CC(=O)N(C=1)C)cc2c(nc3N4CCN(CC4)CCN(C)C)NCc5cc(Cl)ccc5
InChi:	InChI=1S/C29H34ClN7O/c1-34(2)11-12-36-13-15-37(16-14-36)29-32-26-9-7-22(23-8-10-27(38)35(3)20-23)18-25(26)28(33-29)31-19-21-5-4-6-24(30)17-21/h4-10,17-18,20H,11-16,19H2,1-3H3,(H,31,32,33)
Definition date:	2018-07-19
Last modified:	2018-09-07
Release date:	2018-09-12
Identifier:	5-(4-{[(3-chlorophenyl)methyl]amino}-2-{4-[2-(dimethylamino)ethyl]piperazin-1-yl}quinazolin-6-yl)-1-methylpyridin-2(1H)-one

A9W

A9W
Name:	[3-chloranyl-4-(5-methyl-2-oxidanyl-phenyl)phenyl]methylazanium
Formula:	C14 H15 Cl N O
SMILES:	Cc1ccc(O)c(c1)c2ccc(C[NH3+])cc2Cl
InChi:	InChI=1S/C14H14ClNO/c1-9-2-5-14(17)12(6-9)11-4-3-10(8-16)7-13(11)15/h2-7,17H,8,16H2,1H3/p+1
Definition date:	2017-08-18
Last modified:	2018-08-31
Release date:	2018-09-05
Identifier:	[3-chloranyl-4-(5-methyl-2-oxidanyl-phenyl)phenyl]methylazanium

J9D

J9D
Name:	4-({4-amino-6-[4-(2-hydroxyethyl)-1H-imidazol-1-yl]pyrimidin-2-yl}amino)benzonitrile
Formula:	C16 H15 N7 O
SMILES:	c3(nc(Nc1ccc(cc1)C#N)nc(n2cnc(CCO)c2)c3)N
InChi:	InChI=1S/C16H15N7O/c17-8-11-1-3-12(4-2-11)20-16-21-14(18)7-15(22-16)23-9-13(5-6-24)19-10-23/h1-4,7,9-10,24H,5-6H2,(H3,18,20,21,22)
Definition date:	2018-08-24
Last modified:	2018-08-31
Release date:	2018-09-05
Identifier:	4-({4-amino-6-[4-(2-hydroxyethyl)-1H-imidazol-1-yl]pyrimidin-2-yl}amino)benzonitrile

AFK

AFK
Name:	[3-chloranyl-4-(2-methoxy-5-methyl-phenyl)phenyl]methanamine
Formula:	C15 H16 Cl N O
SMILES:	COc1ccc(C)cc1c2ccc(CN)cc2Cl
InChi:	InChI=1S/C15H16ClNO/c1-10-3-6-15(18-2)13(7-10)12-5-4-11(9-17)8-14(12)16/h3-8H,9,17H2,1-2H3
Definition date:	2017-08-18
Last modified:	2018-08-31
Release date:	2018-09-05
Identifier:	[3-chloranyl-4-(2-methoxy-5-methyl-phenyl)phenyl]methanamine

AFW

AFW
Name:	[3-chloranyl-4-[2-methoxy-5-(trifluoromethyl)phenyl]phenyl]methanamine
Formula:	C15 H13 Cl F3 N O
SMILES:	COc1ccc(cc1c2ccc(CN)cc2Cl)C(F)(F)F
InChi:	InChI=1S/C15H13ClF3NO/c1-21-14-5-3-10(15(17,18)19)7-12(14)11-4-2-9(8-20)6-13(11)16/h2-7H,8,20H2,1H3
Definition date:	2017-08-18
Last modified:	2018-08-31
Release date:	2018-09-05
Identifier:	[3-chloranyl-4-[2-methoxy-5-(trifluoromethyl)phenyl]phenyl]methanamine

AO8

AO8
Name:	[2-[[2-(isoquinolin-5-ylsulfonylamino)ethylamino]methyl]phenyl]boronic acid
Formula:	C18 H20 B N3 O4 S
SMILES:	OB(O)c1ccccc1CNCCN[S](=O)(=O)c2cccc3cnccc23
InChi:	InChI=1S/C18H20BN3O4S/c23-19(24)17-6-2-1-4-15(17)13-21-10-11-22-27(25,26)18-7-3-5-14-12-20-9-8-16(14)18/h1-9,12,21-24H,10-11,13H2
Definition date:	2017-08-22
Last modified:	2018-08-31
Release date:	2018-09-05
Identifier:	[2-[[2-(isoquinolin-5-ylsulfonylamino)ethylamino]methyl]phenyl]boronic acid

VT0

VT0
Name:	{[(2-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methylene}bis(phosphonic acid)
Formula:	C13 H13 N3 O6 P2 S
SMILES:	O=P(O)(O)C(P(=O)(O)O)Nc1nc(nc2c1ccs2)c3ccccc3
InChi:	InChI=1S/C13H13N3O6P2S/c17-23(18,19)13(24(20,21)22)16-11-9-6-7-25-12(9)15-10(14-11)8-4-2-1-3-5-8/h1-7,13H,(H,14,15,16)(H2,17,18,19)(H2,20,21,22)
Definition date:	2018-01-16
Last modified:	2018-08-31
Release date:	2018-09-05
Identifier:	{[(2-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methylene}bis(phosphonic acid)

TTW

TTW
Name:	5'-O-[hydroxy{[hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]thymidine
Formula:	C10 H18 N3 O13 P3
SMILES:	O=C1C(=CN(C(N1)=O)C2CC(C(O2)COP(OP(NP(=O)(O)O)(O)=O)(O)=O)O)C
InChi:	InChI=1S/C10H18N3O13P3/c1-5-3-13(10(16)11-9(5)15)8-2-6(14)7(25-8)4-24-29(22,23)26-28(20,21)12-27(17,18)19/h3,6-8,14H,2,4H2,1H3,(H,22,23)(H,11,15,16)(H4,12,17,18,19,20,21)/t6-,7+,8+/m0/s1
Definition date:	2017-12-19
Last modified:	2018-08-31
Release date:	2018-09-05
Identifier:	5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]thymidine

AT8

AT8
Name:	2-[5,6-bis(chloranyl)-1~{H}-benzimidazol-2-yl]-~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]ethanamine
Formula:	C24 H22 Cl3 N3
SMILES:	CCc1ccccc1c2ccc(CNCCc3[nH]c4cc(Cl)c(Cl)cc4n3)cc2Cl
InChi:	InChI=1S/C24H22Cl3N3/c1-2-16-5-3-4-6-17(16)18-8-7-15(11-19(18)25)14-28-10-9-24-29-22-12-20(26)21(27)13-23(22)30-24/h3-8,11-13,28H,2,9-10,14H2,1H3,(H,29,30)
Definition date:	2017-08-22
Last modified:	2018-08-31
Release date:	2018-09-05
Identifier:	2-[5,6-bis(chloranyl)-1~{H}-benzimidazol-2-yl]-~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]ethanamine

AU2

AU2
Name:	2-(1~{H}-benzimidazol-2-yl)ethyl-[[3,5-bis(chloranyl)-4-phenyl-phenyl]methyl]azanium
Formula:	C22 H20 Cl2 N3
SMILES:	Clc1cc(C[NH2+]CCc2[nH]c3ccccc3n2)cc(Cl)c1c4ccccc4
InChi:	InChI=1S/C22H19Cl2N3/c23-17-12-15(13-18(24)22(17)16-6-2-1-3-7-16)14-25-11-10-21-26-19-8-4-5-9-20(19)27-21/h1-9,12-13,25H,10-11,14H2,(H,26,27)/p+1
Definition date:	2017-08-22
Last modified:	2018-08-31
Release date:	2018-09-05
Identifier:	2-(1~{H}-benzimidazol-2-yl)ethyl-[[3,5-bis(chloranyl)-4-phenyl-phenyl]methyl]azanium

BXS

BXS
Name:	(2Z)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-4-oxobut-2-enoic acid
Formula:	C12 H10 O6
SMILES:	c1c(C([C@H]=C(C(O)=O)O)=O)cc2c(c1)OCCO2
InChi:	InChI=1S/C12H10O6/c13-8(6-9(14)12(15)16)7-1-2-10-11(5-7)18-4-3-17-10/h1-2,5-6,14H,3-4H2,(H,15,16)/b9-6-
Definition date:	2017-09-01
Last modified:	2018-08-31
Release date:	2018-09-05
Identifier:	(2Z)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-4-oxobut-2-enoic acid

C0V

C0V
Name:	(2Z)-2-hydroxy-4-(naphthalen-2-yl)-4-oxobut-2-enoic acid
Formula:	C14 H10 O4
SMILES:	c2cc1ccccc1cc2C([C@H]=C(C(O)=O)O)=O
InChi:	InChI=1S/C14H10O4/c15-12(8-13(16)14(17)18)11-6-5-9-3-1-2-4-10(9)7-11/h1-8,16H,(H,17,18)/b13-8-
Definition date:	2017-09-07
Last modified:	2018-08-31
Release date:	2018-09-05
Identifier:	(2Z)-2-hydroxy-4-(naphthalen-2-yl)-4-oxobut-2-enoic acid

CQS

CQS
Name:	2-(6-amino-9H-purin-9-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
Formula:	C15 H17 N7 O3 S
SMILES:	C(NCCc1ccc(cc1)S(N)(=O)=O)(Cn3cnc2c3ncnc2N)=O
InChi:	InChI=1S/C15H17N7O3S/c16-14-13-15(20-8-19-14)22(9-21-13)7-12(23)18-6-5-10-1-3-11(4-2-10)26(17,24)25/h1-4,8-9H,5-7H2,(H,18,23)(H2,16,19,20)(H2,17,24,25)
Definition date:	2017-09-29
Last modified:	2018-08-31
Release date:	2018-09-05
Identifier:	2-(6-amino-9H-purin-9-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

CWQ

CWQ
Name:	2-[[(3~{R})-1-(2,3-dihydro-1~{H}-inden-2-yl)piperidin-3-yl]methyl-(8-oxidanylquinolin-2-yl)carbonyl-amino]ethyl-dimethyl-azanium
Formula:	C29 H37 N4 O2
SMILES:	C[NH+](C)CCN(C[CH]1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4ccc5cccc(O)c5n4
InChi:	InChI=1S/C29H36N4O2/c1-31(2)15-16-33(29(35)26-13-12-22-10-5-11-27(34)28(22)30-26)20-21-7-6-14-32(19-21)25-17-23-8-3-4-9-24(23)18-25/h3-5,8-13,21,25,34H,6-7,14-20H2,1-2H3/p+1/t21-/m1/s1
Definition date:	2017-12-12
Last modified:	2018-08-31
Release date:	2018-09-05
Identifier:	2-[[(3~{R})-1-(2,3-dihydro-1~{H}-inden-2-yl)piperidin-3-yl]methyl-(8-oxidanylquinolin-2-yl)carbonyl-amino]ethyl-dimethyl-azanium

D1Y

D1Y
Name:	(2Z)-4-(2-chloro-4-hydroxyphenyl)-2-hydroxy-4-oxobut-2-enoic acid
Formula:	C10 H7 Cl O5
SMILES:	c1cc(O)cc(c1C([C@H]=C(C(O)=O)O)=O)Cl
InChi:	InChI=1S/C10H7ClO5/c11-7-3-5(12)1-2-6(7)8(13)4-9(14)10(15)16/h1-4,12,14H,(H,15,16)/b9-4-
Definition date:	2017-10-13
Last modified:	2018-08-31
Release date:	2018-09-05
Identifier:	(2Z)-4-(2-chloro-4-hydroxyphenyl)-2-hydroxy-4-oxobut-2-enoic acid

D2W

D2W
Name:	4-[2-(dimethylamino)ethoxy]-~{N}-[[(3~{R})-5-(6-methoxypyridin-2-yl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
Formula:	C26 H29 N3 O5
SMILES:	COc1cccc(n1)c2cccc3OC[CH](CNC(=O)c4ccc(OCCN(C)C)cc4)Oc23
InChi:	InChI=1S/C26H29N3O5/c1-29(2)14-15-32-19-12-10-18(11-13-19)26(30)27-16-20-17-33-23-8-4-6-21(25(23)34-20)22-7-5-9-24(28-22)31-3/h4-13,20H,14-17H2,1-3H3,(H,27,30)/t20-/m1/s1
Definition date:	2017-12-15
Last modified:	2018-08-31
Release date:	2018-09-05
Identifier:	4-[2-(dimethylamino)ethoxy]-~{N}-[[(3~{R})-5-(6-methoxypyridin-2-yl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide

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