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XJ2

XJ2
Name:	(2R)-1-(methylamino)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-ol
Formula:	C14 H22 N2 O
SMILES:	CNC[CH](O)CN1CCCc2ccccc2C1
InChi:	InChI=1S/C14H22N2O/c1-15-9-14(17)11-16-8-4-7-12-5-2-3-6-13(12)10-16/h2-3,5-6,14-15,17H,4,7-11H2,1H3/t14-/m1/s1
Definition date:	2019-01-10
Last modified:	2019-12-20
Release date:	2019-12-25
Identifier:	(2~{R})-1-(methylamino)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-ol

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

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

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

71O

71O
Name:	pyrimidin-2-ol
Formula:	C4 H4 N2 O
SMILES:	c1ccnc(n1)O
InChi:	InChI=1S/C4H4N2O/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)
Definition date:	2016-08-11
Last modified:	2019-12-20
Release date:	2019-12-25
Identifier:	pyrimidin-2-ol

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

9K1

9K1
Name:	(2S)-2-{[3-(4-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino}-3-(pyridin-3-yl)propan-1-ol
Formula:	C21 H21 N5 O
SMILES:	c31n(ccnc1NC(Cc2cccnc2)CO)c(cn3)c4ccc(C)cc4
InChi:	InChI=1S/C21H21N5O/c1-15-4-6-17(7-5-15)19-13-24-21-20(23-9-10-26(19)21)25-18(14-27)11-16-3-2-8-22-12-16/h2-10,12-13,18,27H,11,14H2,1H3,(H,23,25)/t18-/m0/s1
Definition date:	2017-05-16
Last modified:	2019-12-20
Release date:	2019-12-25
Identifier:	(2S)-2-{[3-(4-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino}-3-(pyridin-3-yl)propan-1-ol

A6Y

A6Y
Name:	(S)-{1-[(2,5-dimethylphenyl)methyl]-1H-benzimidazol-2-yl}(pyridin-4-yl)methanol
Formula:	C22 H21 N3 O
SMILES:	c1cccc3c1n(Cc2c(ccc(c2)C)C)c(n3)C(O)c4ccncc4
InChi:	InChI=1S/C22H21N3O/c1-15-7-8-16(2)18(13-15)14-25-20-6-4-3-5-19(20)24-22(25)21(26)17-9-11-23-12-10-17/h3-13,21,26H,14H2,1-2H3/t21-/m0/s1
Definition date:	2017-07-08
Last modified:	2019-12-20
Release date:	2019-12-25
Identifier:	(S)-{1-[(2,5-dimethylphenyl)methyl]-1H-benzimidazol-2-yl}(pyridin-4-yl)methanol

A7A

A7A
Name:	(R)-{1-[(2,5-dimethylphenyl)methyl]-6-(1-methyl-1H-pyrazol-4-yl)-1H-benzimidazol-2-yl}(pyridin-4-yl)methanol
Formula:	C26 H25 N5 O
SMILES:	OC(c1n(c2c(n1)ccc(c2)c3cnn(c3)C)Cc4c(ccc(c4)C)C)c5ccncc5
InChi:	InChI=1S/C26H25N5O/c1-17-4-5-18(2)21(12-17)16-31-24-13-20(22-14-28-30(3)15-22)6-7-23(24)29-26(31)25(32)19-8-10-27-11-9-19/h4-15,25,32H,16H2,1-3H3/t25-/m1/s1
Definition date:	2017-07-08
Last modified:	2019-12-20
Release date:	2019-12-25
Identifier:	(R)-{1-[(2,5-dimethylphenyl)methyl]-6-(1-methyl-1H-pyrazol-4-yl)-1H-benzimidazol-2-yl}(pyridin-4-yl)methanol

A7M

A7M
Name:	{1-[(2,5-dimethylphenyl)methyl]-1H-benzimidazol-2-yl}methanol
Formula:	C17 H18 N2 O
SMILES:	c3(Cn1c(CO)nc2ccccc12)cc(C)ccc3C
InChi:	InChI=1S/C17H18N2O/c1-12-7-8-13(2)14(9-12)10-19-16-6-4-3-5-15(16)18-17(19)11-20/h3-9,20H,10-11H2,1-2H3
Definition date:	2017-07-08
Last modified:	2019-12-20
Release date:	2019-12-25
Identifier:	{1-[(2,5-dimethylphenyl)methyl]-1H-benzimidazol-2-yl}methanol

JAT

JAT
Name:	4-(2-azanylethyl)benzenesulfonic acid
Formula:	C8 H11 N O3 S
SMILES:	NCCc1ccc(cc1)[S](O)(=O)=O
InChi:	InChI=1S/C8H11NO3S/c9-6-5-7-1-3-8(4-2-7)13(10,11)12/h1-4H,5-6,9H2,(H,10,11,12)
Definition date:	2019-02-13
Last modified:	2019-12-20
Release date:	2019-12-25
Identifier:	4-(2-azanylethyl)benzenesulfonic acid

JAV

JAV
Name:	4-fluoro-N'-[(3-hydroxyphenyl)sulfonyl]-5-methyl[1,1'-biphenyl]-3-carbohydrazide
Formula:	C20 H17 F N2 O4 S
SMILES:	c1(cc(ccc1)O)S(NNC(c2cc(cc(C)c2F)c3ccccc3)=O)(=O)=O
InChi:	InChI=1S/C20H17FN2O4S/c1-13-10-15(14-6-3-2-4-7-14)11-18(19(13)21)20(25)22-23-28(26,27)17-9-5-8-16(24)12-17/h2-12,23-24H,1H3,(H,22,25)
Definition date:	2018-08-28
Last modified:	2019-12-20
Release date:	2019-12-25
Identifier:	4-fluoro-N'-[(3-hydroxyphenyl)sulfonyl]-5-methyl[1,1'-biphenyl]-3-carbohydrazide

B5C

B5C
Name:	2-oxo-2H-1,3-benzoxathiol-5-yl acetate
Formula:	C9 H6 O4 S
SMILES:	C2(Sc1cc(OC(C)=O)ccc1O2)=O
InChi:	InChI=1S/C9H6O4S/c1-5(10)12-6-2-3-7-8(4-6)14-9(11)13-7/h2-4H,1H3
Definition date:	2019-01-15
Last modified:	2019-12-20
Release date:	2019-12-25
Identifier:	2-oxo-2H-1,3-benzoxathiol-5-yl acetate

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

M0M

M0M
Name:	(8S)-1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]sulfanyl}-6-sulfanylidene-1,3,6,7,8,9-hexahydro-2H-purin-2-one
Formula:	C13 H21 N5 O2 S2
SMILES:	C1COCCN1CCSC3NC2=C(C(N(C(=O)N2C)C)=S)N3
InChi:	InChI=1S/C13H21N5O2S2/c1-16-10-9(11(21)17(2)13(16)19)14-12(15-10)22-8-5-18-3-6-20-7-4-18/h12,14-15H,3-8H2,1-2H3/t12-/m0/s1
Definition date:	2019-03-18
Last modified:	2019-12-20
Release date:	2019-12-25
Identifier:	(8S)-1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]sulfanyl}-6-sulfanylidene-1,3,6,7,8,9-hexahydro-2H-purin-2-one

M0P

M0P
Name:	1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]sulfanyl}-3,7-dihydro-1H-purine-2,6-dione
Formula:	C13 H19 N5 O3 S
SMILES:	C1COCCN1CCSc3nc2c(C(N(C(N2C)=O)C)=O)n3
InChi:	InChI=1S/C13H19N5O3S/c1-16-10-9(11(19)17(2)13(16)20)14-12(15-10)22-8-5-18-3-6-21-7-4-18/h3-8H2,1-2H3,(H,14,15)
Definition date:	2019-03-18
Last modified:	2019-12-20
Release date:	2019-12-25
Identifier:	1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]sulfanyl}-3,7-dihydro-1H-purine-2,6-dione

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