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09I

09I
Name:	3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(4-fluoranyl-1-benzofuran-2-yl)pyrazine-2-carboxamide
Formula:	C20 H22 F N7 O2
SMILES:	NC(=N)NC(=O)c1nc(c2oc3cccc(F)c3c2)c(nc1N)N4CCCCCC4
InChi:	InChI=1S/C20H22FN7O2/c21-12-6-5-7-13-11(12)10-14(30-13)15-18(28-8-3-1-2-4-9-28)26-17(22)16(25-15)19(29)27-20(23)24/h5-7,10H,1-4,8-9H2,(H2,22,26)(H4,23,24,27,29)
Definition date:	2018-02-16
Last modified:	2018-12-14
Release date:	2018-12-19
Identifier:	3-azanyl-5-(azepan-1-yl)-~{N}-carbamimidoyl-6-(4-fluoranyl-1-benzofuran-2-yl)pyrazine-2-carboxamide

CVQ

CVQ
Name:	2-[3,5-bis(fluoranyl)-4-[[3-[5-methoxy-4-[(3-methoxypyridin-4-yl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol
Formula:	C27 H24 F2 N6 O4
SMILES:	COc1cnccc1Nc2nc(ncc2OC)c3nn(Cc4c(F)cc(OCCO)cc4F)c5ccccc35
InChi:	InChI=1S/C27H24F2N6O4/c1-37-23-13-30-8-7-21(23)32-26-24(38-2)14-31-27(33-26)25-17-5-3-4-6-22(17)35(34-25)15-18-19(28)11-16(12-20(18)29)39-10-9-36/h3-8,11-14,36H,9-10,15H2,1-2H3,(H,30,31,32,33)
Definition date:	2017-12-08
Last modified:	2018-12-14
Release date:	2018-12-19
Identifier:	2-[3,5-bis(fluoranyl)-4-[[3-[5-methoxy-4-[(3-methoxypyridin-4-yl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol

CVT

CVT
Name:	3,4,5-trimethoxy-~{N}-[(~{E})-naphthalen-1-ylmethylideneamino]benzamide
Formula:	C21 H20 N2 O4
SMILES:	COc1cc(cc(OC)c1OC)C(=O)NN=Cc2cccc3ccccc23
InChi:	InChI=1S/C21H20N2O4/c1-25-18-11-16(12-19(26-2)20(18)27-3)21(24)23-22-13-15-9-6-8-14-7-4-5-10-17(14)15/h4-13H,1-3H3,(H,23,24)/b22-13+
Definition date:	2017-12-08
Last modified:	2018-12-14
Release date:	2018-12-19
Identifier:	3,4,5-trimethoxy-~{N}-[(~{E})-naphthalen-1-ylmethylideneamino]benzamide

CVW

CVW
Name:	2-(5-methyl-1~{H}-indol-3-yl)ethanamine
Formula:	C11 H14 N2
SMILES:	Cc1ccc2[nH]cc(CCN)c2c1
InChi:	InChI=1S/C11H14N2/c1-8-2-3-11-10(6-8)9(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3
Definition date:	2017-12-08
Last modified:	2018-12-14
Release date:	2018-12-19
Identifier:	2-(5-methyl-1~{H}-indol-3-yl)ethanamine

DZB

DZB
Name:	N-(2,2-Diphenylethyl)-4-hydroxy-1,2,5-thiadiazole-3-carboxamide
Formula:	C17 H15 N3 O2 S
SMILES:	Oc1nsnc1C(=O)NCC(c2ccccc2)c3ccccc3
InChi:	InChI=1S/C17H15N3O2S/c21-16(15-17(22)20-23-19-15)18-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H,11H2,(H,18,21)(H,20,22)
Definition date:	2018-02-06
Last modified:	2018-12-14
Release date:	2018-12-19
Identifier:	~{N}-(2,2-diphenylethyl)-4-oxidanyl-1,2,5-thiadiazole-3-carboxamide

E2N

E2N
Name:	1-methyl-3-oxidanyl-5-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-4-carboxylic acid
Formula:	C13 H11 F3 N2 O4
SMILES:	Cn1nc(O)c(C(O)=O)c1COc2cccc(c2)C(F)(F)F
InChi:	InChI=1S/C13H11F3N2O4/c1-18-9(10(12(20)21)11(19)17-18)6-22-8-4-2-3-7(5-8)13(14,15)16/h2-5H,6H2,1H3,(H,17,19)(H,20,21)
Definition date:	2018-02-14
Last modified:	2018-12-14
Release date:	2018-12-19
Identifier:	1-methyl-3-oxidanyl-5-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-4-carboxylic acid

EAU

EAU
Name:	3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(furan-2-yl)pyrazine-2-carboxamide
Formula:	C16 H21 N7 O2
SMILES:	NC(=N)NC(=O)c1nc(c2occc2)c(nc1N)N3CCCCCC3
InChi:	InChI=1S/C16H21N7O2/c17-13-12(15(24)22-16(18)19)20-11(10-6-5-9-25-10)14(21-13)23-7-3-1-2-4-8-23/h5-6,9H,1-4,7-8H2,(H2,17,21)(H4,18,19,22,24)
Definition date:	2018-02-15
Last modified:	2018-12-14
Release date:	2018-12-19
Identifier:	3-azanyl-5-(azepan-1-yl)-~{N}-carbamimidoyl-6-(furan-2-yl)pyrazine-2-carboxamide

EJ2

EJ2
Name:	NI-FE REDUCED ACTIVE CENTER
Formula:	C3 H Fe N2 Ni O
SMILES:	[Ni][H+][Fe](C#N)(C#N)C#[O+]
InChi:	InChI=1S/2CN.CO.Fe.Ni/c3*1-2
Definition date:	2018-03-23
Last modified:	2018-12-14
Release date:	2018-12-19
Identifier:	(dicyano(oxidaniumylidynemethyl)ferrio)-nickelio-hydrogen(1+)

ELQ

ELQ
Name:	[3,4-bis(fluoranyl)phenyl]-(4-methylpiperazin-1-yl)methanone
Formula:	C12 H14 F2 N2 O
SMILES:	CN1CCN(CC1)C(=O)c2ccc(F)c(F)c2
InChi:	InChI=1S/C12H14F2N2O/c1-15-4-6-16(7-5-15)12(17)9-2-3-10(13)11(14)8-9/h2-3,8H,4-7H2,1H3
Definition date:	2018-03-27
Last modified:	2018-12-14
Release date:	2018-12-19
Identifier:	[3,4-bis(fluoranyl)phenyl]-(4-methylpiperazin-1-yl)methanone

F97

F97
Name:	N-{2-(3,3-difluoropyrrolidin-1-yl)-6-[(3R)-pyrrolidin-3-yl]pyrimidin-4-yl}-1-(propan-2-yl)-1H-pyrazolo[4,3-c]pyridin-6-amine
Formula:	C21 H26 F2 N8
SMILES:	c21cc(ncc1cnn2C(C)C)Nc4cc(nc(N3CCC(C3)(F)F)n4)C5CCNC5
InChi:	InChI=1S/C21H26F2N8/c1-13(2)31-17-8-18(25-10-15(17)11-26-31)28-19-7-16(14-3-5-24-9-14)27-20(29-19)30-6-4-21(22,23)12-30/h7-8,10-11,13-14,24H,3-6,9,12H2,1-2H3,(H,25,27,28,29)/t14-/m1/s1
Definition date:	2018-03-16
Last modified:	2018-12-14
Release date:	2018-12-19
Identifier:	N-{2-(3,3-difluoropyrrolidin-1-yl)-6-[(3R)-pyrrolidin-3-yl]pyrimidin-4-yl}-1-(propan-2-yl)-1H-pyrazolo[4,3-c]pyridin-6-amine

HX3

HX3
Name:	(3,4-dichlorophenyl)hydrazine
Formula:	C6 H6 Cl2 N2
SMILES:	c1(Cl)c(Cl)ccc(c1)NN
InChi:	InChI=1S/C6H6Cl2N2/c7-5-2-1-4(10-9)3-6(5)8/h1-3,10H,9H2
Definition date:	2018-02-06
Last modified:	2018-12-07
Release date:	2018-12-12
Identifier:	(3,4-dichlorophenyl)hydrazine

HX4

HX4
Name:	5-phenyl-1H-pyrazol-3-amine
Formula:	C9 H9 N3
SMILES:	c2cccc(c1nnc(N)c1)c2
InChi:	InChI=1S/C9H9N3/c10-9-6-8(11-12-9)7-4-2-1-3-5-7/h1-6H,(H3,10,11,12)
Definition date:	2018-02-06
Last modified:	2018-12-07
Release date:	2018-12-12
Identifier:	5-phenyl-1H-pyrazol-3-amine

HX8

HX8
Name:	4-phenoxyphenol
Formula:	C12 H10 O2
SMILES:	c2cccc(Oc1ccc(cc1)O)c2
InChi:	InChI=1S/C12H10O2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,13H
Definition date:	2018-01-19
Last modified:	2018-12-07
Release date:	2018-12-12
Identifier:	4-phenoxyphenol

SJ5

SJ5
Name:	(3S,4R,5R)-4,5-dihydroxypiperidine-3-carboxylic acid
Formula:	C6 H11 N O4
SMILES:	C1NCC(C(O)=O)C(C1O)O
InChi:	InChI=1S/C6H11NO4/c8-4-2-7-1-3(5(4)9)6(10)11/h3-5,7-9H,1-2H2,(H,10,11)/t3-,4+,5+/m0/s1
Definition date:	2017-12-27
Last modified:	2018-12-07
Release date:	2018-12-12
Identifier:	(3S,4R,5R)-4,5-dihydroxypiperidine-3-carboxylic acid

KFD

KFD
Name:	N-[2-(morpholin-4-yl)-6-(piperidin-1-yl)-1,3-benzoxazol-5-yl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyridine-2-carboxamide
Formula:	C29 H29 N7 O3
SMILES:	C1CCCCN1c4cc3oc(N2CCOCC2)nc3cc4NC(=O)c5nc(ccc5)c7cc6ccnc6nc7
InChi:	InChI=1S/C29H29N7O3/c37-28(22-6-4-5-21(32-22)20-15-19-7-8-30-27(19)31-18-20)33-23-16-24-26(17-25(23)35-9-2-1-3-10-35)39-29(34-24)36-11-13-38-14-12-36/h4-8,15-18H,1-3,9-14H2,(H,30,31)(H,33,37)
Definition date:	2018-11-30
Last modified:	2018-12-07
Release date:	2018-12-12
Identifier:	N-[2-(morpholin-4-yl)-6-(piperidin-1-yl)-1,3-benzoxazol-5-yl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyridine-2-carboxamide

KGV

KGV
Name:	3'-deoxy-3'-(D-phenylalanylamino)adenosine 5'-(dihydrogen phosphate)
Formula:	C19 H24 N7 O7 P
SMILES:	c1nc2c(c(n1)N)ncn2C4C(C(NC(=O)C(Cc3ccccc3)N)C(O4)COP(O)(O)=O)O
InChi:	InChI=1S/C19H24N7O7P/c20-11(6-10-4-2-1-3-5-10)18(28)25-13-12(7-32-34(29,30)31)33-19(15(13)27)26-9-24-14-16(21)22-8-23-17(14)26/h1-5,8-9,11-13,15,19,27H,6-7,20H2,(H,25,28)(H2,21,22,23)(H2,29,30,31)/t11-,12-,13-,15-,19-/m1/s1
Definition date:	2018-12-04
Last modified:	2018-12-07
Release date:	2018-12-12
Identifier:	3'-deoxy-3'-(D-phenylalanylamino)adenosine 5'-(dihydrogen phosphate)

IU1

IU1
Name:	1-[1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(pyrrolidin-1-yl)ethan-1-one
Formula:	C18 H21 F N2 O
SMILES:	O=C(c1c(n(c(c1)C)c2ccc(cc2)F)C)CN3CCCC3
InChi:	InChI=1S/C18H21FN2O/c1-13-11-17(18(22)12-20-9-3-4-10-20)14(2)21(13)16-7-5-15(19)6-8-16/h5-8,11H,3-4,9-10,12H2,1-2H3
Definition date:	2018-10-19
Last modified:	2018-12-07
Release date:	2018-12-12
Identifier:	1-[1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(pyrrolidin-1-yl)ethan-1-one

9P6

9P6
Name:	2-[2-[1-~{tert}-butyl-5-(4-methoxyphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-~{N}-(oxan-4-ylmethyl)ethanamide
Formula:	C25 H32 N4 O3 S
SMILES:	COc1ccc(cc1)c2n(ncc2c3scc(CC(=O)NCC4CCOCC4)n3)C(C)(C)C
InChi:	InChI=1S/C25H32N4O3S/c1-25(2,3)29-23(18-5-7-20(31-4)8-6-18)21(15-27-29)24-28-19(16-33-24)13-22(30)26-14-17-9-11-32-12-10-17/h5-8,15-17H,9-14H2,1-4H3,(H,26,30)
Definition date:	2018-06-17
Last modified:	2018-12-07
Release date:	2018-12-12
Identifier:	2-[2-[1-~{tert}-butyl-5-(4-methoxyphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-~{N}-(oxan-4-ylmethyl)ethanamide

9RQ

9RQ
Name:	[2-oxidanylidene-7-[oxidanyl-[(1~{S})-1-phenylethyl]phosphoryl]oxy-chromen-4-yl]methanesulfonic acid
Formula:	C18 H17 O8 P S
SMILES:	C[CH](c1ccccc1)[P](O)(=O)Oc2ccc3C(=CC(=O)Oc3c2)C[S](O)(=O)=O
InChi:	InChI=1S/C18H17O8PS/c1-12(13-5-3-2-4-6-13)27(20,21)26-15-7-8-16-14(11-28(22,23)24)9-18(19)25-17(16)10-15/h2-10,12H,11H2,1H3,(H,20,21)(H,22,23,24)/t12-/m0/s1
Definition date:	2017-07-04
Last modified:	2018-12-07
Release date:	2018-12-12
Identifier:	[2-oxidanylidene-7-[oxidanyl-[(1~{S})-1-phenylethyl]phosphoryl]oxy-chromen-4-yl]methanesulfonic acid

A8F

A8F
Name:	1-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(piperidin-1-yl)ethan-1-one
Formula:	C19 H23 Cl N2 O
SMILES:	O=C(c1c(n(c(c1)C)c2ccc(cc2)Cl)C)CN3CCCCC3
InChi:	InChI=1S/C19H23ClN2O/c1-14-12-18(19(23)13-21-10-4-3-5-11-21)15(2)22(14)17-8-6-16(20)7-9-17/h6-9,12H,3-5,10-11,13H2,1-2H3
Definition date:	2018-10-19
Last modified:	2018-12-07
Release date:	2018-12-12
Identifier:	1-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(piperidin-1-yl)ethan-1-one

A8L

A8L
Name:	1-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(4-hydroxypiperidin-1-yl)ethan-1-one
Formula:	C19 H23 Cl N2 O2
SMILES:	c1c(ccc(c1)n3c(C)cc(C(=O)CN2CCC(CC2)O)c3C)Cl
InChi:	InChI=1S/C19H23ClN2O2/c1-13-11-18(19(24)12-21-9-7-17(23)8-10-21)14(2)22(13)16-5-3-15(20)4-6-16/h3-6,11,17,23H,7-10,12H2,1-2H3
Definition date:	2018-10-19
Last modified:	2018-12-07
Release date:	2018-12-12
Identifier:	1-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(4-hydroxypiperidin-1-yl)ethan-1-one

L76

L76
Name:	1-(4-{[(2R,3S)-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-1H-1,2,3-triazol-5-yl)-N,N-dimethylmethanamine
Formula:	C26 H28 F7 N5 O2
SMILES:	Fc1ccc(cc1)C2N(CCOC2OC(C)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)Cc4c(CN(C)C)nnn4
InChi:	InChI=1S/C26H28F7N5O2/c1-15(17-10-18(25(28,29)30)12-19(11-17)26(31,32)33)40-24-23(16-4-6-20(27)7-5-16)38(8-9-39-24)14-22-21(13-37(2)3)34-36-35-22/h4-7,10-12,15,23-24H,8-9,13-14H2,1-3H3,(H,34,35,36)/t15-,23+,24-/m1/s1
Definition date:	2018-07-20
Last modified:	2018-12-07
Release date:	2018-12-12
Identifier:	1-(4-{[(2R,3S)-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-1H-1,2,3-triazol-5-yl)-N,N-dimethylmethanamine

VOH

VOH
Name:	Veratryl alcohol
Formula:	C9 H12 O3
SMILES:	COc1ccc(CO)cc1OC
InChi:	InChI=1S/C9H12O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5,10H,6H2,1-2H3
Definition date:	2017-09-27
Last modified:	2018-12-07
Release date:	2018-12-12
Identifier:	(3,4-dimethoxyphenyl)methanol

969

969
Name:	11-hydroxy-2-[(2S)-2-hydroxybutan-2-yl]-5-methyl-4H-anthra[1,2-b]pyran-4,7,12-trione
Formula:	C22 H18 O6
SMILES:	CCC(C1=CC(c4c(O1)c3C(=O)c2c(O)cccc2C(c3cc4C)=O)=O)(O)C
InChi:	InChI=1S/C22H18O6/c1-4-22(3,27)15-9-14(24)16-10(2)8-12-18(21(16)28-15)20(26)17-11(19(12)25)6-5-7-13(17)23/h5-9,23,27H,4H2,1-3H3/t22-/m0/s1
Definition date:	2018-01-16
Last modified:	2018-12-07
Release date:	2018-12-12
Identifier:	11-hydroxy-2-[(2S)-2-hydroxybutan-2-yl]-5-methyl-4H-anthra[1,2-b]pyran-4,7,12-trione

9E3

9E3
Name:	5-[(4-fluoranylimidazol-1-yl)methyl]quinolin-8-ol
Formula:	C13 H10 F N3 O
SMILES:	Oc1ccc(Cn2cnc(F)c2)c3cccnc13
InChi:	InChI=1S/C13H10FN3O/c14-12-7-17(8-16-12)6-9-3-4-11(18)13-10(9)2-1-5-15-13/h1-5,7-8,18H,6H2
Definition date:	2018-03-21
Last modified:	2018-12-07
Release date:	2018-12-12
Identifier:	5-[(4-fluoranylimidazol-1-yl)methyl]quinolin-8-ol

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