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KHQ

KHQ
Name:	1-[4-[(1~{R})-1-[2-[[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1~{H}-benzimidazol-2-yl]amino]pyridin-4-yl]ethyl]piperazin-1-yl]-3,3,3-tris(fluoranyl)propan-1-one
Formula:	C28 H31 F3 N8 O
SMILES:	C[CH](N1CCN(CC1)C(=O)CC(F)(F)F)c2ccnc(Nc3[nH]c4ccc(cc4n3)c5cnn(CC6CC6)c5)c2
InChi:	InChI=1S/C28H31F3N8O/c1-18(37-8-10-38(11-9-37)26(40)14-28(29,30)31)20-6-7-32-25(13-20)36-27-34-23-5-4-21(12-24(23)35-27)22-15-33-39(17-22)16-19-2-3-19/h4-7,12-13,15,17-19H,2-3,8-11,14,16H2,1H3,(H2,32,34,35,36)/t18-/m1/s1
Definition date:	2019-05-22
Last modified:	2019-12-27
Release date:	2020-01-01
Identifier:	1-[4-[(1~{R})-1-[2-[[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1~{H}-benzimidazol-2-yl]amino]pyridin-4-yl]ethyl]piperazin-1-yl]-3,3,3-tris(fluoranyl)propan-1-one

KHT

KHT
Name:	~{N}-(cyclopropen-1-ylmethyl)-2-[[4-[[4-[3,3,3-tris(fluoranyl)propanoyl]piperazin-1-yl]methyl]pyridin-2-yl]amino]-1~{H}-benzimidazole-5-carboxamide
Formula:	C25 H26 F3 N7 O2
SMILES:	FC(F)(F)CC(=O)N1CCN(CC1)Cc2ccnc(Nc3[nH]c4ccc(cc4n3)C(=O)NCC5=CC5)c2
InChi:	InChI=1S/C25H26F3N7O2/c26-25(27,28)13-22(36)35-9-7-34(8-10-35)15-17-5-6-29-21(11-17)33-24-31-19-4-3-18(12-20(19)32-24)23(37)30-14-16-1-2-16/h1,3-6,11-12H,2,7-10,13-15H2,(H,30,37)(H2,29,31,32,33)
Definition date:	2019-05-22
Last modified:	2019-12-27
Release date:	2020-01-01
Identifier:	~{N}-(cyclopropen-1-ylmethyl)-2-[[4-[[4-[3,3,3-tris(fluoranyl)propanoyl]piperazin-1-yl]methyl]pyridin-2-yl]amino]-1~{H}-benzimidazole-5-carboxamide

L7Y

L7Y
Name:	5-(4-chlorophenyl)-3-({[3-(morpholine-4-carbonyl)phenyl]amino}methyl)pyridin-2(1H)-one
Formula:	C23 H22 Cl N3 O3
SMILES:	Clc1ccc(cc1)C2=CNC(=O)C(=C2)CNc3cccc(c3)C(N4CCOCC4)=O
InChi:	InChI=1S/C23H22ClN3O3/c24-20-6-4-16(5-7-20)18-12-19(22(28)26-14-18)15-25-21-3-1-2-17(13-21)23(29)27-8-10-30-11-9-27/h1-7,12-14,25H,8-11,15H2,(H,26,28)
Definition date:	2019-02-11
Last modified:	2019-12-27
Release date:	2020-01-01
Identifier:	5-(4-chlorophenyl)-3-({[3-(morpholine-4-carbonyl)phenyl]amino}methyl)pyridin-2(1H)-one

M9K

M9K
Name:	2-(6-chloranyl-7-cyclopropyl-thieno[3,2-d]pyrimidin-4-yl)sulfanylethanoic acid
Formula:	C11 H9 Cl N2 O2 S2
SMILES:	OC(=O)CSc1ncnc2c1sc(Cl)c2C3CC3
InChi:	InChI=1S/C11H9ClN2O2S2/c12-10-7(5-1-2-5)8-9(18-10)11(14-4-13-8)17-3-6(15)16/h4-5H,1-3H2,(H,15,16)
Definition date:	2019-10-09
Last modified:	2019-12-27
Release date:	2020-01-01
Identifier:	2-(6-chloranyl-7-cyclopropyl-thieno[3,2-d]pyrimidin-4-yl)sulfanylethanoic acid

M9N

M9N
Name:	2-[[(4~{S})-5-chloranyl-6-methyl-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidin-4-yl]sulfanyl]ethanoic acid
Formula:	C9 H11 Cl N2 O2 S2
SMILES:	Cc1sc2NCN[CH](SCC(O)=O)c2c1Cl
InChi:	InChI=1S/C9H11ClN2O2S2/c1-4-7(10)6-8(15-2-5(13)14)11-3-12-9(6)16-4/h8,11-12H,2-3H2,1H3,(H,13,14)/t8-/m0/s1
Definition date:	2019-10-09
Last modified:	2019-12-27
Release date:	2020-01-01
Identifier:	2-[[(4~{S})-5-chloranyl-6-methyl-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidin-4-yl]sulfanyl]ethanoic acid

M9T

M9T
Name:	2-[(4-methoxy-2-methyl-phenyl)amino]-7-methyl-9-(4-oxidanylcyclohexyl)purin-8-one
Formula:	C20 H25 N5 O3
SMILES:	COc1ccc(Nc2ncc3N(C)C(=O)N([CH]4CC[CH](O)CC4)c3n2)c(C)c1
InChi:	InChI=1S/C20H25N5O3/c1-12-10-15(28-3)8-9-16(12)22-19-21-11-17-18(23-19)25(20(27)24(17)2)13-4-6-14(26)7-5-13/h8-11,13-14,26H,4-7H2,1-3H3,(H,21,22,23)/t13-,14-
Definition date:	2019-10-09
Last modified:	2019-12-27
Release date:	2020-01-01
Identifier:	2-[(4-methoxy-2-methyl-phenyl)amino]-7-methyl-9-(4-oxidanylcyclohexyl)purin-8-one

B7O

B7O
Name:	~{N}-[4-[(4-~{tert}-butylphenyl)carbonylamino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
Formula:	C26 H26 N2 O4
SMILES:	CC(C)(C)c1ccc(cc1)C(=O)Nc2ccc(NC(=O)c3ccc4OCCOc4c3)cc2
InChi:	InChI=1S/C26H26N2O4/c1-26(2,3)19-7-4-17(5-8-19)24(29)27-20-9-11-21(12-10-20)28-25(30)18-6-13-22-23(16-18)32-15-14-31-22/h4-13,16H,14-15H2,1-3H3,(H,27,29)(H,28,30)
Definition date:	2019-01-18
Last modified:	2019-12-27
Release date:	2020-01-01
Identifier:	~{N}-[4-[(4-~{tert}-butylphenyl)carbonylamino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

B7U

B7U
Name:	(2S)-2-phenyl-N-[(1R)-1-phenylethyl]propanamide
Formula:	C17 H19 N O
SMILES:	O=C(C(C)c1ccccc1)NC(C)c2ccccc2
InChi:	InChI=1S/C17H19NO/c1-13(15-9-5-3-6-10-15)17(19)18-14(2)16-11-7-4-8-12-16/h3-14H,1-2H3,(H,18,19)/t13-,14+/m0/s1
Definition date:	2019-01-21
Last modified:	2019-12-27
Release date:	2020-01-01
Identifier:	(2S)-2-phenyl-N-[(1R)-1-phenylethyl]propanamide

MBW

MBW
Name:	7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-(oxan-4-yl)purin-8-one
Formula:	C18 H20 N8 O2
SMILES:	CN1C(=O)N(C2CCOCC2)c3nc(Nc4cn5ncnc5cc4C)ncc13
InChi:	InChI=1S/C18H20N8O2/c1-11-7-15-20-10-21-25(15)9-13(11)22-17-19-8-14-16(23-17)26(18(27)24(14)2)12-3-5-28-6-4-12/h7-10,12H,3-6H2,1-2H3,(H,19,22,23)
Definition date:	2019-10-10
Last modified:	2019-12-27
Release date:	2020-01-01
Identifier:	7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-(oxan-4-yl)purin-8-one

MFE

MFE
Name:	~{N}-[(4-chlorophenyl)methyl]quinazolin-4-amine
Formula:	C15 H12 Cl N3
SMILES:	Clc1ccc(CNc2ncnc3ccccc23)cc1
InChi:	InChI=1S/C15H12ClN3/c16-12-7-5-11(6-8-12)9-17-15-13-3-1-2-4-14(13)18-10-19-15/h1-8,10H,9H2,(H,17,18,19)
Definition date:	2019-10-12
Last modified:	2019-12-27
Release date:	2020-01-01
Identifier:	~{N}-[(4-chlorophenyl)methyl]quinazolin-4-amine

E7X

E7X
Name:	(2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(2-hydroxyethyl)amino]-2-azaniumyl-butanoate
Formula:	C16 H25 N7 O6
SMILES:	Nc1ncnc2n(cnc12)[CH]3O[CH](CN(CCO)CC[CH]([NH3+])C([O-])=O)[CH](O)[CH]3O
InChi:	InChI=1S/C16H25N7O6/c17-8(16(27)28)1-2-22(3-4-24)5-9-11(25)12(26)15(29-9)23-7-21-10-13(18)19-6-20-14(10)23/h6-9,11-12,15,24-26H,1-5,17H2,(H,27,28)(H2,18,19,20)/t8-,9+,11+,12+,15+/m0/s1
Definition date:	2019-11-14
Last modified:	2019-12-27
Release date:	2020-01-01
Identifier:	(2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(2-hydroxyethyl)amino]-2-azaniumyl-butanoate

PW7

PW7
Name:	4-(trifluoromethyl)pyrimidin-2-amine
Formula:	C5 H4 F3 N3
SMILES:	Nc1nc(ccn1)C(F)(F)F
InChi:	InChI=1S/C5H4F3N3/c6-5(7,8)3-1-2-10-4(9)11-3/h1-2H,(H2,9,10,11)
Definition date:	2019-08-27
Last modified:	2019-12-20
Release date:	2019-12-25
Identifier:	4-(trifluoromethyl)pyrimidin-2-amine

PWA

PWA
Name:	7-fluoroquinazolin-4(3H)-one
Formula:	C8 H5 F N2 O
SMILES:	N1C(c2c(N=C1)cc(cc2)F)=O
InChi:	InChI=1S/C8H5FN2O/c9-5-1-2-6-7(3-5)10-4-11-8(6)12/h1-4H,(H,10,11,12)
Definition date:	2019-08-27
Last modified:	2019-12-20
Release date:	2019-12-25
Identifier:	7-fluoroquinazolin-4(3H)-one

PWD

PWD
Name:	5-fluoro-1H-pyrrolo[2,3-b]pyridine
Formula:	C7 H5 F N2
SMILES:	n1c2c(cc1)cc(cn2)F
InChi:	InChI=1S/C7H5FN2/c8-6-3-5-1-2-9-7(5)10-4-6/h1-4H,(H,9,10)
Definition date:	2019-08-27
Last modified:	2019-12-20
Release date:	2019-12-25
Identifier:	5-fluoro-1H-pyrrolo[2,3-b]pyridine

PWG

PWG
Name:	3-(difluoromethyl)-8-(trifluoromethyl)[1,2,4]triazolo[4,3-a]pyridine
Formula:	C8 H4 F5 N3
SMILES:	n2c1c(C(F)(F)F)cccn1c(n2)C(F)F
InChi:	InChI=1S/C8H4F5N3/c9-5(10)7-15-14-6-4(8(11,12)13)2-1-3-16(6)7/h1-3,5H
Definition date:	2019-08-27
Last modified:	2019-12-20
Release date:	2019-12-25
Identifier:	3-(difluoromethyl)-8-(trifluoromethyl)[1,2,4]triazolo[4,3-a]pyridine

PWJ

PWJ
Name:	8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-7-carbonitrile
Formula:	C9 H3 Cl F3 N3
SMILES:	n21c(ncc1)c(c(c(c2)C(F)(F)F)C#N)Cl
InChi:	InChI=1S/C9H3ClF3N3/c10-7-5(3-14)6(9(11,12)13)4-16-2-1-15-8(7)16/h1-2,4H
Definition date:	2019-08-27
Last modified:	2019-12-20
Release date:	2019-12-25
Identifier:	8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-7-carbonitrile

PWM

PWM
Name:	5-fluoroquinazolin-4(3H)-one
Formula:	C8 H5 F N2 O
SMILES:	N1C(=O)c2c(N=C1)cccc2F
InChi:	InChI=1S/C8H5FN2O/c9-5-2-1-3-6-7(5)8(12)11-4-10-6/h1-4H,(H,10,11,12)
Definition date:	2019-08-27
Last modified:	2019-12-20
Release date:	2019-12-25
Identifier:	5-fluoroquinazolin-4(3H)-one

PWP

PWP
Name:	6-fluoroquinazolin-4(3H)-one
Formula:	C8 H5 F N2 O
SMILES:	N2C(c1cc(F)ccc1N=C2)=O
InChi:	InChI=1S/C8H5FN2O/c9-5-1-2-7-6(3-5)8(12)11-4-10-7/h1-4H,(H,10,11,12)
Definition date:	2019-08-27
Last modified:	2019-12-20
Release date:	2019-12-25
Identifier:	6-fluoroquinazolin-4(3H)-one

PWS

PWS
Name:	3-methyl-2-(methylsulfanyl)-6-(trifluoromethyl)pyrimidin-4(3H)-one
Formula:	C7 H7 F3 N2 O S
SMILES:	N=1C(C(F)(F)F)=CC(=O)N(C)C=1SC
InChi:	InChI=1S/C7H7F3N2OS/c1-12-5(13)3-4(7(8,9)10)11-6(12)14-2/h3H,1-2H3
Definition date:	2019-08-27
Last modified:	2019-12-20
Release date:	2019-12-25
Identifier:	3-methyl-2-(methylsulfanyl)-6-(trifluoromethyl)pyrimidin-4(3H)-one

HW2

HW2
Name:	isoquercetin
Formula:	C21 H20 O12
SMILES:	OC[CH]1O[CH](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[CH](O)[CH](O)[CH]1O
InChi:	InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1
Definition date:	2018-12-28
Last modified:	2019-12-20
Release date:	2019-12-25
Identifier:	2-[3,4-bis(oxidanyl)phenyl]-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5,7-bis(oxidanyl)chromen-4-one

HWB

HWB
Name:	cyanidin
Formula:	C15 H11 O6
SMILES:	Oc1cc(O)c2cc(O)c([o+]c2c1)c3ccc(O)c(O)c3
InChi:	InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1
Definition date:	2018-12-29
Last modified:	2019-12-20
Release date:	2019-12-25
Identifier:	2-[3,4-bis(oxidanyl)phenyl]chromenylium-3,5,7-triol

L3E

L3E
Name:	4-[(~{E})-[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-3-yl)-1,2-oxazol-4-yl]methylideneamino]benzoic acid
Formula:	C22 H13 Cl F3 N3 O3
SMILES:	OC(=O)c1ccc(cc1)N=Cc2c(onc2c3c(Cl)cccc3C(F)(F)F)c4c[nH]cc4
InChi:	InChI=1S/C22H13ClF3N3O3/c23-17-3-1-2-16(22(24,25)26)18(17)19-15(20(32-29-19)13-8-9-27-10-13)11-28-14-6-4-12(5-7-14)21(30)31/h1-11,27H,(H,30,31)/b28-11+
Definition date:	2019-07-17
Last modified:	2019-12-20
Release date:	2019-12-25
Identifier:	4-[(~{E})-[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-3-yl)-1,2-oxazol-4-yl]methylideneamino]benzoic acid

QEV

QEV
Name:	methyl [(3R,7S)-7-{[1-(3-chloro-2-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate
Formula:	C31 H30 Cl F N6 O4
SMILES:	C2(C(CCCC(c3cc(c1c(cc(cc1)NC(OC)=O)N2)ccn3)NC(=O)c5c(n(c4c(c(Cl)ccc4)F)cn5)C)C)=O
InChi:	InChI=1S/C31H30ClFN6O4/c1-17-6-4-8-23(37-30(41)28-18(2)39(16-35-28)26-9-5-7-22(32)27(26)33)25-14-19(12-13-34-25)21-11-10-20(36-31(42)43-3)15-24(21)38-29(17)40/h5,7,9-17,23H,4,6,8H2,1-3H3,(H,36,42)(H,37,41)(H,38,40)/t17-,23+/m1/s1
Definition date:	2019-10-18
Last modified:	2019-12-20
Release date:	2019-12-25
Identifier:	methyl [(3R,7S)-7-{[1-(3-chloro-2-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate

QEY

QEY
Name:	methyl [(3R,7S)-7-{[5-amino-1-(3-chloro-2-fluorophenyl)-1H-pyrazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate
Formula:	C30 H29 Cl F N7 O4
SMILES:	C2(C(CCCC(c3cc(c1c(cc(cc1)NC(OC)=O)N2)ccn3)NC(=O)c5c(n(c4c(c(Cl)ccc4)F)nc5)N)C)=O
InChi:	InChI=1S/C30H29ClFN7O4/c1-16-5-3-7-22(37-29(41)20-15-35-39(27(20)33)25-8-4-6-21(31)26(25)32)24-13-17(11-12-34-24)19-10-9-18(36-30(42)43-2)14-23(19)38-28(16)40/h4,6,8-16,22H,3,5,7,33H2,1-2H3,(H,36,42)(H,37,41)(H,38,40)/t16-,22+/m1/s1
Definition date:	2019-10-18
Last modified:	2019-12-20
Release date:	2019-12-25
Identifier:	methyl [(3R,7S)-7-{[5-amino-1-(3-chloro-2-fluorophenyl)-1H-pyrazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate

9JY

9JY
Name:	(2S)-3-[(3S)-1-(ethylsulfonyl)piperidin-3-yl]-2-{[3-(4-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino}propan-1-ol
Formula:	C23 H31 N5 O3 S
SMILES:	C(S(=O)(=O)N1CCCC(C1)CC(Nc2c4n(ccn2)c(c3ccc(cc3)C)cn4)CO)C
InChi:	InChI=1S/C23H31N5O3S/c1-3-32(30,31)27-11-4-5-18(15-27)13-20(16-29)26-22-23-25-14-21(28(23)12-10-24-22)19-8-6-17(2)7-9-19/h6-10,12,14,18,20,29H,3-5,11,13,15-16H2,1-2H3,(H,24,26)/t18-,20-/m0/s1
Definition date:	2017-05-16
Last modified:	2019-12-20
Release date:	2019-12-25
Identifier:	(2S)-3-[(3S)-1-(ethylsulfonyl)piperidin-3-yl]-2-{[3-(4-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino}propan-1-ol

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