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N7G

N7G
Name:	(2R)-2-hydroxy-N-{3-[(5-methoxypentyl)amino]-3-oxopropyl}-3,3-dimethylbutanamide
Formula:	C15 H30 N2 O4
SMILES:	CC(C)(C)C(O)C(NCCC(NCCCCCOC)=O)=O
InChi:	InChI=1S/C15H30N2O4/c1-15(2,3)13(19)14(20)17-10-8-12(18)16-9-6-5-7-11-21-4/h13,19H,5-11H2,1-4H3,(H,16,18)(H,17,20)/t13-/m0/s1
Definition date:	2017-09-06
Last modified:	2018-09-07
Release date:	2018-09-12
Identifier:	(2R)-2-hydroxy-N-{3-[(5-methoxypentyl)amino]-3-oxopropyl}-3,3-dimethylbutanamide

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

BWA

BWA
Name:	N-{4-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]phenyl}-N'-[(pyridin-3-yl)methyl]urea
Formula:	C22 H18 N4 O3
SMILES:	c1(ccc(cc1)CN3C(=O)c2ccccc2C3=O)NC(=O)NCc4cnccc4
InChi:	InChI=1S/C22H18N4O3/c27-20-18-5-1-2-6-19(18)21(28)26(20)14-15-7-9-17(10-8-15)25-22(29)24-13-16-4-3-11-23-12-16/h1-12H,13-14H2,(H2,24,25,29)
Definition date:	2017-08-29
Last modified:	2018-09-07
Release date:	2018-09-12
Identifier:	N-{4-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]phenyl}-N'-[(pyridin-3-yl)methyl]urea

BWS

BWS
Name:	L-gamma-glutamyl-L-alanylglycine
Formula:	C10 H17 N3 O6
SMILES:	NC(CCC(=O)NC(C(NCC(=O)O)=O)C)C(=O)O
InChi:	InChI=1S/C10H17N3O6/c1-5(9(17)12-4-8(15)16)13-7(14)3-2-6(11)10(18)19/h5-6H,2-4,11H2,1H3,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
Definition date:	2017-08-31
Last modified:	2018-09-07
Release date:	2018-09-12
Identifier:	L-gamma-glutamyl-L-alanylglycine

BXJ

BXJ
Name:	N-{3-[(2R)-6-{[3-amino-4-(morpholine-4-carbonyl)phenyl]amino}-5-oxo-2,5-dihydropyrazin-2-yl]-2-methylphenyl}-4-(piperidin-1-yl)benzamide
Formula:	C34 H37 N7 O4
SMILES:	C1(=NC(C=NC1=O)c4c(c(NC(c3ccc(N2CCCCC2)cc3)=O)ccc4)C)Nc6ccc(C(N5CCOCC5)=O)c(c6)N
InChi:	InChI=1S/C34H37N7O4/c1-22-26(6-5-7-29(22)39-32(42)23-8-11-25(12-9-23)40-14-3-2-4-15-40)30-21-36-33(43)31(38-30)37-24-10-13-27(28(35)20-24)34(44)41-16-18-45-19-17-41/h5-13,20-21,30H,2-4,14-19,35H2,1H3,(H,37,38)(H,39,42)
Definition date:	2017-09-01
Last modified:	2018-09-07
Release date:	2018-09-12
Identifier:	N-{3-[(2R)-6-{[3-amino-4-(morpholine-4-carbonyl)phenyl]amino}-5-oxo-2,5-dihydropyrazin-2-yl]-2-methylphenyl}-4-(piperidin-1-yl)benzamide

BXM

BXM
Name:	4-tert-butyl-N-[2-methyl-3-(1-methyl-5-{[5-(morpholine-4-carbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]benzamide
Formula:	C34 H37 N5 O4
SMILES:	c4(C=3C=C(Nc1ccc(cn1)C(=O)N2CCOCC2)C(=O)N(C=3)C)cccc(c4C)NC(=O)c5ccc(cc5)C(C)(C)C
InChi:	InChI=1S/C34H37N5O4/c1-22-27(7-6-8-28(22)37-31(40)23-9-12-26(13-10-23)34(2,3)4)25-19-29(33(42)38(5)21-25)36-30-14-11-24(20-35-30)32(41)39-15-17-43-18-16-39/h6-14,19-21H,15-18H2,1-5H3,(H,35,36)(H,37,40)
Definition date:	2017-09-01
Last modified:	2018-09-07
Release date:	2018-09-12
Identifier:	4-tert-butyl-N-[2-methyl-3-(1-methyl-5-{[5-(morpholine-4-carbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]benzamide

BZJ

BZJ
Name:	3-hydroxynaphthalene-2-carboxylic acid
Formula:	C11 H8 O3
SMILES:	C(c1c(cc2c(c1)cccc2)O)(O)=O
InChi:	InChI=1S/C11H8O3/c12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h1-6,12H,(H,13,14)
Definition date:	2017-09-06
Last modified:	2018-09-07
Release date:	2018-09-12
Identifier:	3-hydroxynaphthalene-2-carboxylic acid

C0D

C0D
Name:	(2R)-2-hydroxy-3,3-dimethyl-N-[3-oxo-3-(pentylamino)propyl]butanamide
Formula:	C14 H28 N2 O3
SMILES:	CC(C(O)C(=O)NCCC(=O)NCCCCC)(C)C
InChi:	InChI=1S/C14H28N2O3/c1-5-6-7-9-15-11(17)8-10-16-13(19)12(18)14(2,3)4/h12,18H,5-10H2,1-4H3,(H,15,17)(H,16,19)/t12-/m0/s1
Definition date:	2017-09-06
Last modified:	2018-09-07
Release date:	2018-09-12
Identifier:	(2R)-2-hydroxy-3,3-dimethyl-N-[3-oxo-3-(pentylamino)propyl]butanamide

C0G

C0G
Name:	(2R)-N-(3-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}-3-oxopropyl)-2-hydroxy-3,3-dimethylbutanamide
Formula:	C17 H24 N2 O5
SMILES:	CC(C(O)C(=O)NCCC(=O)NCc2cc1OCOc1cc2)(C)C
InChi:	InChI=1S/C17H24N2O5/c1-17(2,3)15(21)16(22)18-7-6-14(20)19-9-11-4-5-12-13(8-11)24-10-23-12/h4-5,8,15,21H,6-7,9-10H2,1-3H3,(H,18,22)(H,19,20)/t15-/m0/s1
Definition date:	2017-09-06
Last modified:	2018-09-07
Release date:	2018-09-12
Identifier:	(2R)-N-(3-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}-3-oxopropyl)-2-hydroxy-3,3-dimethylbutanamide

C0J

C0J
Name:	2-fluoro-6-{[2-(pyridin-2-yl)ethyl]amino}benzonitrile
Formula:	C14 H12 F N3
SMILES:	c2(C#N)c(NCCc1ccccn1)cccc2F
InChi:	InChI=1S/C14H12FN3/c15-13-5-3-6-14(12(13)10-16)18-9-7-11-4-1-2-8-17-11/h1-6,8,18H,7,9H2
Definition date:	2017-09-06
Last modified:	2018-09-07
Release date:	2018-09-12
Identifier:	2-fluoro-6-{[2-(pyridin-2-yl)ethyl]amino}benzonitrile

C5V

C5V
Name:	(1S,2S)-N-{4-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]phenyl}-2-(pyridin-3-yl)cyclopropane-1-carboxamide
Formula:	C24 H19 N3 O3
SMILES:	C(c3ccc(NC(C1CC1c2cnccc2)=O)cc3)N4C(c5c(C4=O)cccc5)=O
InChi:	InChI=1S/C24H19N3O3/c28-22(21-12-20(21)16-4-3-11-25-13-16)26-17-9-7-15(8-10-17)14-27-23(29)18-5-1-2-6-19(18)24(27)30/h1-11,13,20-21H,12,14H2,(H,26,28)/t20-,21+/m1/s1
Definition date:	2017-09-13
Last modified:	2018-09-07
Release date:	2018-09-12
Identifier:	(1S,2S)-N-{4-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]phenyl}-2-(pyridin-3-yl)cyclopropane-1-carboxamide

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

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

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

54B

54B
Name:	1-ethyl-3-[5-[2-[(1S,5R)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-(2-oxidanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-3-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridin-2-yl]urea
Formula:	C26 H26 F3 N9 O3 S
SMILES:	CCNC(=O)Nc1cc(c2scc(n2)C(F)(F)F)c(cn1)c3cc(cnc3N4[CH]5CC[CH]4CN(C)C5)C6=NNC(=O)O6
InChi:	InChI=1S/C26H26F3N9O3S/c1-3-30-24(39)34-20-7-17(23-33-19(12-42-23)26(27,28)29)18(9-31-20)16-6-13(22-35-36-25(40)41-22)8-32-21(16)38-14-4-5-15(38)11-37(2)10-14/h6-9,12,14-15H,3-5,10-11H2,1-2H3,(H,36,40)(H2,30,31,34,39)/t14-,15+
Definition date:	2015-07-23
Last modified:	2018-08-31
Release date:	2018-09-05
Identifier:	1-ethyl-3-[5-[2-[(1S,5R)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-(2-oxidanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-3-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridin-2-yl]urea

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

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