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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

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

FTW

FTW
Name:	5-[(4-methoxynaphthalen-1-yl)methyl]-1-[2-[(2-methyl-1-oxidanyl-propan-2-yl)amino]ethyl]-~{N}-(naphthalen-1-ylmethyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-3-carboxamide
Formula:	C36 H41 N5 O3
SMILES:	COc1ccc(CN2CCc3n(CCNC(C)(C)CO)nc(C(=O)NCc4cccc5ccccc45)c3C2)c6ccccc16
InChi:	InChI=1S/C36H41N5O3/c1-36(2,24-42)38-18-20-41-32-17-19-40(22-27-15-16-33(44-3)30-14-7-6-13-29(27)30)23-31(32)34(39-41)35(43)37-21-26-11-8-10-25-9-4-5-12-28(25)26/h4-16,38,42H,17-24H2,1-3H3,(H,37,43)
Definition date:	2018-07-27
Last modified:	2019-12-27
Release date:	2020-01-01
Identifier:	5-[(4-methoxynaphthalen-1-yl)methyl]-1-[2-[(2-methyl-1-oxidanyl-propan-2-yl)amino]ethyl]-~{N}-(naphthalen-1-ylmethyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-3-carboxamide

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

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

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

JVZ

JVZ
Name:	(2~{S})-1-(benzimidazol-1-yl)-3-(2,3-dihydro-1~{H}-inden-5-yloxy)propan-2-ol
Formula:	C19 H20 N2 O2
SMILES:	O[CH](COc1ccc2CCCc2c1)Cn3cnc4ccccc34
InChi:	InChI=1S/C19H20N2O2/c22-16(11-21-13-20-18-6-1-2-7-19(18)21)12-23-17-9-8-14-4-3-5-15(14)10-17/h1-2,6-10,13,16,22H,3-5,11-12H2/t16-/m0/s1
Definition date:	2019-04-05
Last modified:	2019-12-20
Release date:	2019-12-25
Identifier:	(2~{S})-1-(benzimidazol-1-yl)-3-(2,3-dihydro-1~{H}-inden-5-yloxy)propan-2-ol

QZS

QZS
Name:	~{N}-[[3-[3-[4-[2-(8-azanyl-2-methanoyl-quinolin-4-yl)oxyethyl]-1,2,3-triazol-1-yl]propoxy]phenyl]methyl]-4-sulfamoyl-benzamide
Formula:	C31 H31 N7 O6 S
SMILES:	Nc1cccc2c(OCCc3cn(CCCOc4cccc(CNC(=O)c5ccc(cc5)[S](N)(=O)=O)c4)nn3)cc(C=O)nc12
InChi:	InChI=1S/C31H31N7O6S/c32-28-7-2-6-27-29(17-24(20-39)35-30(27)28)44-15-12-23-19-38(37-36-23)13-3-14-43-25-5-1-4-21(16-25)18-34-31(40)22-8-10-26(11-9-22)45(33,41)42/h1-2,4-11,16-17,19-20H,3,12-15,18,32H2,(H,34,40)(H2,33,41,42)
Definition date:	2018-12-04
Last modified:	2019-12-20
Release date:	2019-12-25
Identifier:	~{N}-[[3-[3-[4-[2-(8-azanyl-2-methanoyl-quinolin-4-yl)oxyethyl]-1,2,3-triazol-1-yl]propoxy]phenyl]methyl]-4-sulfamoyl-benzamide

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

P4S

P4S
Name:	(3beta,5beta,14alpha,15beta)-3,5-dihydroxy-14,15-epoxybufa-20,22-dienolide
Formula:	C24 H32 O5
SMILES:	C12(C)CCC(CC1(O)CCC6C2CCC4(C(C3=COC(=O)C=C3)CC5C46O5)C)O
InChi:	InChI=1S/C24H32O5/c1-21-8-5-15(25)12-23(21,27)10-7-17-16(21)6-9-22(2)18(11-19-24(17,22)29-19)14-3-4-20(26)28-13-14/h3-4,13,15-19,25,27H,5-12H2,1-2H3/t15-,16-,17+,18+,19+,21+,22+,23-,24+/m0/s1
Definition date:	2019-07-30
Last modified:	2019-12-20
Release date:	2019-12-25
Identifier:	(3beta,5beta,14alpha,15beta)-3,5-dihydroxy-14,15-epoxybufa-20,22-dienolide

P57

P57
Name:	3-[(1H-imidazol-1-yl)methyl]-2-phenyl-1H-indole
Formula:	C18 H15 N3
SMILES:	c1cccc3c1c(Cn2cncc2)c(n3)c4ccccc4
InChi:	InChI=1S/C18H15N3/c1-2-6-14(7-3-1)18-16(12-21-11-10-19-13-21)15-8-4-5-9-17(15)20-18/h1-11,13,20H,12H2
Definition date:	2019-07-31
Last modified:	2019-12-20
Release date:	2019-12-25
Identifier:	3-[(1H-imidazol-1-yl)methyl]-2-phenyl-1H-indole

P5G

P5G
Name:	4,4'-[(3R,4R)-oxolane-3,4-diylbis(methylene)]bis(2-methoxyphenol)
Formula:	C20 H24 O5
SMILES:	c1(ccc(O)c(c1)OC)CC2COCC2Cc3cc(c(cc3)O)OC
InChi:	InChI=1S/C20H24O5/c1-23-19-9-13(3-5-17(19)21)7-15-11-25-12-16(15)8-14-4-6-18(22)20(10-14)24-2/h3-6,9-10,15-16,21-22H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1
Definition date:	2019-07-31
Last modified:	2019-12-20
Release date:	2019-12-25
Identifier:	4,4'-[(3R,4R)-oxolane-3,4-diylbis(methylene)]bis(2-methoxyphenol)

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

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

M0S

M0S
Name:	1,3-dimethyl-8-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-6-sulfanylidene-1,3,6,9-tetrahydro-2H-purin-2-one
Formula:	C13 H19 N5 O S2
SMILES:	c12C(N(C(=O)N(C)c1nc(n2)SCCN3CCCC3)C)=S
InChi:	InChI=1S/C13H19N5OS2/c1-16-10-9(11(20)17(2)13(16)19)14-12(15-10)21-8-7-18-5-3-4-6-18/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-(pyrrolidin-1-yl)ethyl]sulfanyl}-6-sulfanylidene-1,3,6,9-tetrahydro-2H-purin-2-one

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