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K3M

K3M
Name:	2-fluoro-4-methylbenzamide
Formula:	C8 H8 F N O
SMILES:	c1(C(=O)N)ccc(cc1F)C
InChi:	InChI=1S/C8H8FNO/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H2,10,11)
Definition date:	2018-10-25
Last modified:	2018-12-14
Release date:	2018-12-19
Identifier:	2-fluoro-4-methylbenzamide

K3P

K3P
Name:	5-chloro-4-[(1-methyl-1H-pyrazol-4-yl)oxy]pyrimidine
Formula:	C8 H7 Cl N4 O
SMILES:	n1c(c(cnc1)Cl)Oc2cnn(C)c2
InChi:	InChI=1S/C8H7ClN4O/c1-13-4-6(2-12-13)14-8-7(9)3-10-5-11-8/h2-5H,1H3
Definition date:	2018-10-25
Last modified:	2018-12-14
Release date:	2018-12-19
Identifier:	5-chloro-4-[(1-methyl-1H-pyrazol-4-yl)oxy]pyrimidine

K3S

K3S
Name:	N-[(1-methyl-1H-1,2,3-triazol-4-yl)methyl]ethanamine
Formula:	C6 H12 N4
SMILES:	n1(nnc(c1)CNCC)C
InChi:	InChI=1S/C6H12N4/c1-3-7-4-6-5-10(2)9-8-6/h5,7H,3-4H2,1-2H3
Definition date:	2018-10-25
Last modified:	2018-12-14
Release date:	2018-12-19
Identifier:	N-[(1-methyl-1H-1,2,3-triazol-4-yl)methyl]ethanamine

K3V

K3V
Name:	7,8-dimethoxyphthalazin-1(2H)-one
Formula:	C10 H10 N2 O3
SMILES:	N1N=Cc2c(C1=O)c(c(OC)cc2)OC
InChi:	InChI=1S/C10H10N2O3/c1-14-7-4-3-6-5-11-12-10(13)8(6)9(7)15-2/h3-5H,1-2H3,(H,12,13)
Definition date:	2018-10-25
Last modified:	2018-12-14
Release date:	2018-12-19
Identifier:	7,8-dimethoxyphthalazin-1(2H)-one

K3Y

K3Y
Name:	1-methyl-3-[(3R)-piperidin-3-yl]-1H-pyrazole-4-carboxamide
Formula:	C10 H16 N4 O
SMILES:	NC(=O)c2c(C1CCCNC1)nn(C)c2
InChi:	InChI=1S/C10H16N4O/c1-14-6-8(10(11)15)9(13-14)7-3-2-4-12-5-7/h6-7,12H,2-5H2,1H3,(H2,11,15)/t7-/m1/s1
Definition date:	2018-10-25
Last modified:	2018-12-14
Release date:	2018-12-19
Identifier:	1-methyl-3-[(3R)-piperidin-3-yl]-1H-pyrazole-4-carboxamide

K41

K41
Name:	2-methyl-N-(2-methyl-2H-tetrazol-5-yl)propanamide
Formula:	C6 H11 N5 O
SMILES:	n1nn(C)nc1NC(=O)C(C)C
InChi:	InChI=1S/C6H11N5O/c1-4(2)5(12)7-6-8-10-11(3)9-6/h4H,1-3H3,(H,7,9,12)
Definition date:	2018-10-25
Last modified:	2018-12-14
Release date:	2018-12-19
Identifier:	2-methyl-N-(2-methyl-2H-tetrazol-5-yl)propanamide

K5P

K5P
Name:	(3S,4S)-2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
Formula:	C27 H27 N O4
SMILES:	c4c(N3C(c1ccc(cc1)OC)C(c2ccccc2C3=O)C(=O)O)ccc(c4)C(C)(C)C
InChi:	InChI=1S/C27H27NO4/c1-27(2,3)18-11-13-19(14-12-18)28-24(17-9-15-20(32-4)16-10-17)23(26(30)31)21-7-5-6-8-22(21)25(28)29/h5-16,23-24H,1-4H3,(H,30,31)/t23-,24+/m0/s1
Definition date:	2018-10-31
Last modified:	2018-12-14
Release date:	2018-12-19
Identifier:	(3S,4S)-2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid

K5S

K5S
Name:	[(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-1-oxo-1,2,3,4-tetrahydroisoquinolin-4-yl]acetic acid
Formula:	C29 H27 Cl F N O5
SMILES:	Fc1ccc5c(c1)C(=O)N(c2cc(Cl)c(C(C)(C)C)cc2)C(c4cc3OCCOc3cc4)C5CC(O)=O
InChi:	InChI=1S/C29H27ClFNO5/c1-29(2,3)22-8-6-18(14-23(22)30)32-27(16-4-9-24-25(12-16)37-11-10-36-24)20(15-26(33)34)19-7-5-17(31)13-21(19)28(32)35/h4-9,12-14,20,27H,10-11,15H2,1-3H3,(H,33,34)/t20-,27+/m0/s1
Definition date:	2018-10-31
Last modified:	2018-12-14
Release date:	2018-12-19
Identifier:	[(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-1-oxo-1,2,3,4-tetrahydroisoquinolin-4-yl]acetic acid

CGM

CGM
Name:	(4R,5S,6S,7R,9R,11E,13E,15S,16R)-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl 3,6-dideoxy-3-(dimethylamino)-beta-D-glucopyranoside
Formula:	C31 H51 N O9
SMILES:	C1C(=O)OC(CC)C(C=C(C=CC(=O)C(C)CC(CC=O)C(C(C1O)C)OC2OC(C)C(C(C2O)N(C)C)O)C)C
InChi:	InChI=1S/C31H51NO9/c1-9-25-19(4)14-17(2)10-11-23(34)18(3)15-22(12-13-33)30(20(5)24(35)16-26(36)40-25)41-31-29(38)27(32(7)8)28(37)21(6)39-31/h10-11,13-14,18-22,24-25,27-31,35,37-38H,9,12,15-16H2,1-8H3/b11-10+,17-14+/t18-,19+,20+,21-,22+,24-,25-,27+,28-,29-,30-,31+/m1/s1
Definition date:	2017-09-22
Last modified:	2018-12-14
Release date:	2018-12-19
Identifier:	(4R,5S,6S,7R,9R,11E,13E,15S,16R)-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl 3,6-dideoxy-3-(dimethylamino)-beta-D-glucopyranoside

50I

50I
Name:	3-azanyl-5-(azepan-1-yl)-6-(1-benzofuran-2-yl)-Ncarbamimidoyl-pyrazine-2-carboxamide
Formula:	C20 H23 N7 O2
SMILES:	NC(=N)NC(=O)c1nc(c2oc3ccccc3c2)c(nc1N)N4CCCCCC4
InChi:	InChI=1S/C20H23N7O2/c21-17-16(19(28)26-20(22)23)24-15(14-11-12-7-3-4-8-13(12)29-14)18(25-17)27-9-5-1-2-6-10-27/h3-4,7-8,11H,1-2,5-6,9-10H2,(H2,21,25)(H4,22,23,26,28)
Definition date:	2018-02-15
Last modified:	2018-12-14
Release date:	2018-12-19
Identifier:	3-azanyl-5-(azepan-1-yl)-6-(1-benzofuran-2-yl)-~{N}-carbamimidoyl-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

94I

94I
Name:	3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-pyrimidin-5-yl-pyrazine-2-carboxamide
Formula:	C16 H21 N9 O
SMILES:	NC(=N)NC(=O)c1nc(c2cncnc2)c(nc1N)N3CCCCCC3
InChi:	InChI=1S/C16H21N9O/c17-13-12(15(26)24-16(18)19)22-11(10-7-20-9-21-8-10)14(23-13)25-5-3-1-2-4-6-25/h7-9H,1-6H2,(H2,17,23)(H4,18,19,24,26)
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-pyrimidin-5-yl-pyrazine-2-carboxamide

9BF

9BF
Name:	4-(1~{H}-indol-3-yl)butan-2-one
Formula:	C12 H13 N O
SMILES:	CC(=O)CCc1c[nH]c2ccccc12
InChi:	InChI=1S/C12H13NO/c1-9(14)6-7-10-8-13-12-5-3-2-4-11(10)12/h2-5,8,13H,6-7H2,1H3
Definition date:	2018-03-08
Last modified:	2018-12-14
Release date:	2018-12-19
Identifier:	4-(1~{H}-indol-3-yl)butan-2-one

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

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

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

L5P

L5P
Name:	(2S)-2-azanyl-6-[[(3R,4R)-3,4-bis(oxidanyl)-2-oxidanylidene-5-phosphonooxy-pentyl]amino]hexanoic acid
Formula:	C11 H23 N2 O9 P
SMILES:	NC(C(O)=O)CCCCNCC(=O)C(O)C(COP(O)(O)=O)O
InChi:	InChI=1S/C11H23N2O9P/c12-7(11(17)18)3-1-2-4-13-5-8(14)10(16)9(15)6-22-23(19,20)21/h7,9-10,13,15-16H,1-6,12H2,(H,17,18)(H2,19,20,21)/t7-,9+,10-/m0/s1
Definition date:	2014-11-17
Last modified:	2018-12-10
Release date:	2015-01-14
Identifier:	(2S)-2-amino-6-{[(3R,4R)-3,4-dihydroxy-2-oxo-5-(phosphonooxy)pentyl]amino}hexanoic acid (non-preferred name)

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

HX5

HX5
Name:	4,6-dichloro-2-(methylsulfanyl)pyrimidine
Formula:	C5 H4 Cl2 N2 S
SMILES:	c1c(Cl)nc(nc1Cl)SC
InChi:	InChI=1S/C5H4Cl2N2S/c1-10-5-8-3(6)2-4(7)9-5/h2H,1H3
Definition date:	2018-02-06
Last modified:	2018-12-07
Release date:	2018-12-12
Identifier:	4,6-dichloro-2-(methylsulfanyl)pyrimidine

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