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PKB

PKB
Name:	4-(6-ethoxypyrazolo[1,5-b]pyridazin-3-yl)-~{N}-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidin-2-amine
Formula:	C20 H17 F3 N6 O2
SMILES:	CCOc1ccc2n(ncc2c3ccnc(Nc4cc(OC)cc(c4)C(F)(F)F)n3)n1
InChi:	InChI=1S/C20H17F3N6O2/c1-3-31-18-5-4-17-15(11-25-29(17)28-18)16-6-7-24-19(27-16)26-13-8-12(20(21,22)23)9-14(10-13)30-2/h4-11H,3H2,1-2H3,(H,24,26,27)
Definition date:	2020-04-24
Last modified:	2020-07-10
Release date:	2020-07-15
Identifier:	4-(6-ethoxypyrazolo[1,5-b]pyridazin-3-yl)-~{N}-[3-methoxy-5-(trifluoromethyl)phenyl]pyrimidin-2-amine

P5W

P5W
Name:	4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid
Formula:	C16 H12 N2 O2 S
SMILES:	OC(=O)c1ccc(Nc2scc(n2)c3ccccc3)cc1
InChi:	InChI=1S/C16H12N2O2S/c19-15(20)12-6-8-13(9-7-12)17-16-18-14(10-21-16)11-4-2-1-3-5-11/h1-10H,(H,17,18)(H,19,20)
Definition date:	2020-04-16
Last modified:	2020-07-10
Release date:	2020-07-15
Identifier:	4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid

TNJ

TNJ
Name:	7-[(1S,5R)-1-amino-3-azabicyclo[3.1.0]hexan-3-yl]-4-(aminomethyl)-1-cyclopropyl-3,6-difluoro-8-methylquinolin-2(1H)-one
Formula:	C19 H22 F2 N4 O
SMILES:	c3(C)c2N(C1CC1)C(=O)C(=C(c2cc(c3N5CC4CC4(C5)N)F)CN)F
InChi:	InChI=1S/C19H22F2N4O/c1-9-16-12(13(6-22)15(21)18(26)25(16)11-2-3-11)4-14(20)17(9)24-7-10-5-19(10,23)8-24/h4,10-11H,2-3,5-8,22-23H2,1H3/t10-,19-/m1/s1
Definition date:	2020-03-25
Last modified:	2020-07-10
Release date:	2020-07-15
Identifier:	7-[(1S,5R)-1-amino-3-azabicyclo[3.1.0]hexan-3-yl]-4-(aminomethyl)-1-cyclopropyl-3,6-difluoro-8-methylquinolin-2(1H)-one

O0Q

O0Q
Name:	~{N}-[2-(1,2,3-triazol-1-yl)ethyl]cubane-1-carboxamide
Formula:	C13 H14 N4 O
SMILES:	O=C(NCCn1ccnn1)C23C4C5C6C4C2C6C35
InChi:	InChI=1S/C13H14N4O/c18-12(14-1-3-17-4-2-15-16-17)13-9-6-5-7(9)11(13)8(5)10(6)13/h2,4-11H,1,3H2,(H,14,18)/t5-,6+,7-,8+,9+,10-,11+,13+
Definition date:	2020-01-14
Last modified:	2020-07-10
Release date:	2020-07-15
Identifier:	~{N}-[2-(1,2,3-triazol-1-yl)ethyl]cubane-1-carboxamide

QLQ

QLQ
Name:	~{N}-[(2~{R})-3-(7-methyl-2~{H}-indazol-5-yl)-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]propan-2-yl]-2-oxidanylidene-spiro[1~{H}-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide
Formula:	C40 H49 N11 O5
SMILES:	Cc1cc(C[CH](NC(=O)N2CCC3(CC2)OC(=O)Nc4ncccc34)C(=O)N[CH](CC5CCNCC5)C(=O)N6CCN(CC6)c7ccncc7)cc8c[nH]nc18
InChi:	InChI=1S/C40H49N11O5/c1-26-21-28(22-29-25-44-48-34(26)29)24-32(46-38(54)51-15-8-40(9-16-51)31-3-2-10-43-35(31)47-39(55)56-40)36(52)45-33(23-27-4-11-41-12-5-27)37(53)50-19-17-49(18-20-50)30-6-13-42-14-7-30/h2-3,6-7,10,13-14,21-22,25,27,32-33,41H,4-5,8-9,11-12,15-20,23-24H2,1H3,(H,44,48)(H,45,52)(H,46,54)(H,43,47,55)/t32-,33+/m1/s1
Definition date:	2020-06-24
Last modified:	2020-07-10
Release date:	2020-07-15
Identifier:	~{N}-[(2~{R})-3-(7-methyl-2~{H}-indazol-5-yl)-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]propan-2-yl]-2-oxidanylidene-spiro[1~{H}-pyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-1'-carboxamide

QD2

QD2
Name:	4-[6-methoxy-5-(methylsulfamoyl)pyridin-3-yl]-~{N}-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide
Formula:	C22 H29 N5 O5 S
SMILES:	CN[S](=O)(=O)c1cc(cnc1OC)N2CCOc3ccc(cc23)C(=O)NC4CCN(C)CC4
InChi:	InChI=1S/C22H29N5O5S/c1-23-33(29,30)20-13-17(14-24-22(20)31-3)27-10-11-32-19-5-4-15(12-18(19)27)21(28)25-16-6-8-26(2)9-7-16/h4-5,12-14,16,23H,6-11H2,1-3H3,(H,25,28)
Definition date:	2020-06-08
Last modified:	2020-07-10
Release date:	2020-07-15
Identifier:	4-[6-methoxy-5-(methylsulfamoyl)pyridin-3-yl]-~{N}-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide

RJY

RJY
Name:	ethyl 2-methyl-1,3-thiazole-4-carboxylate
Formula:	C7 H9 N O2 S
SMILES:	Cc1scc(C(=O)OCC)n1
InChi:	InChI=1S/C7H9NO2S/c1-3-10-7(9)6-4-11-5(2)8-6/h4H,3H2,1-2H3
Definition date:	2020-02-13
Last modified:	2020-07-10
Release date:	2020-07-15
Identifier:	ethyl 2-methyl-1,3-thiazole-4-carboxylate

RK4

RK4
Name:	3-[(piperidin-1-yl)methyl]benzoic acid
Formula:	C13 H17 N O2
SMILES:	C1CCN(CC1)Cc2cccc(C(=O)O)c2
InChi:	InChI=1S/C13H17NO2/c15-13(16)12-6-4-5-11(9-12)10-14-7-2-1-3-8-14/h4-6,9H,1-3,7-8,10H2,(H,15,16)
Definition date:	2020-02-13
Last modified:	2020-07-10
Release date:	2020-07-15
Identifier:	3-[(piperidin-1-yl)methyl]benzoic acid

QGM

QGM
Name:	(2R,4S)-5,7-dichloro-4-[(phenylcarbamoyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
Formula:	C17 H15 Cl2 N3 O3
SMILES:	N1c3c(C(CC1C(O)=O)NC(Nc2ccccc2)=O)c(cc(c3)Cl)Cl
InChi:	InChI=1S/C17H15Cl2N3O3/c18-9-6-11(19)15-12(7-9)21-14(16(23)24)8-13(15)22-17(25)20-10-4-2-1-3-5-10/h1-7,13-14,21H,8H2,(H,23,24)(H2,20,22,25)/t13-,14+/m0/s1
Definition date:	2019-10-29
Last modified:	2020-07-10
Release date:	2020-07-15
Identifier:	(2R,4S)-5,7-dichloro-4-[(phenylcarbamoyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

QGP

QGP
Name:	(2S)-2-amino-3-[2',4'-dichloro-4-hydroxy-5-(phosphonomethyl)biphenyl-3-yl]propanoic acid
Formula:	C16 H16 Cl2 N O6 P
SMILES:	c2(c(CP(O)(=O)O)cc(c1c(cc(Cl)cc1)Cl)cc2CC(N)C(O)=O)O
InChi:	InChI=1S/C16H16Cl2NO6P/c17-11-1-2-12(13(18)6-11)8-3-9(5-14(19)16(21)22)15(20)10(4-8)7-26(23,24)25/h1-4,6,14,20H,5,7,19H2,(H,21,22)(H2,23,24,25)/t14-/m0/s1
Definition date:	2019-10-29
Last modified:	2020-07-10
Release date:	2020-07-15
Identifier:	(2S)-2-amino-3-[2',4'-dichloro-4-hydroxy-5-(phosphonomethyl)biphenyl-3-yl]propanoic acid (non-preferred name)

RKV

RKV
Name:	3-(furan-2-yl)-1-methyl-1H-pyrazole-5-carboxylic acid
Formula:	C9 H8 N2 O3
SMILES:	c1c(n(nc1c2ccco2)C)C(O)=O
InChi:	InChI=1S/C9H8N2O3/c1-11-7(9(12)13)5-6(10-11)8-3-2-4-14-8/h2-5H,1H3,(H,12,13)
Definition date:	2020-02-13
Last modified:	2020-07-10
Release date:	2020-07-15
Identifier:	3-(furan-2-yl)-1-methyl-1H-pyrazole-5-carboxylic acid

RKY

RKY
Name:	4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoic acid
Formula:	C13 H14 O5
SMILES:	c1cc(C(CCC(O)=O)=O)cc2c1OCCCO2
InChi:	InChI=1S/C13H14O5/c14-10(3-5-13(15)16)9-2-4-11-12(8-9)18-7-1-6-17-11/h2,4,8H,1,3,5-7H2,(H,15,16)
Definition date:	2020-02-13
Last modified:	2020-07-10
Release date:	2020-07-15
Identifier:	4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoic acid

OSZ

OSZ
Name:	5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-oxidanylidene-1-piperazin-1-yl-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
Formula:	C32 H41 N7 O3
SMILES:	Nc1n(ncc1C(=O)NCc2ccc(cc2)C(=O)N[CH](CCC3CCCCC3)C(=O)N4CCNCC4)c5ccccc5
InChi:	InChI=1S/C32H41N7O3/c33-29-27(22-36-39(29)26-9-5-2-6-10-26)31(41)35-21-24-11-14-25(15-12-24)30(40)37-28(16-13-23-7-3-1-4-8-23)32(42)38-19-17-34-18-20-38/h2,5-6,9-12,14-15,22-23,28,34H,1,3-4,7-8,13,16-21,33H2,(H,35,41)(H,37,40)/t28-/m0/s1
Definition date:	2020-04-03
Last modified:	2020-07-10
Release date:	2020-07-15
Identifier:	5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-oxidanylidene-1-piperazin-1-yl-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide

OUQ

OUQ
Name:	(2~{R})-2-(3-fluorophenyl)-5,5-dimethyl-morpholine
Formula:	C12 H16 F N O
SMILES:	CC1(C)CO[CH](CN1)c2cccc(F)c2
InChi:	InChI=1S/C12H16FNO/c1-12(2)8-15-11(7-14-12)9-4-3-5-10(13)6-9/h3-6,11,14H,7-8H2,1-2H3/t11-/m0/s1
Definition date:	2020-04-06
Last modified:	2020-07-10
Release date:	2020-07-15
Identifier:	(2~{R})-2-(3-fluorophenyl)-5,5-dimethyl-morpholine

OUW

OUW
Name:	~{N}-methyl-4-(methylamino)pyridine-2-carboxamide
Formula:	C8 H11 N3 O
SMILES:	CNC(=O)c1cc(NC)ccn1
InChi:	InChI=1S/C8H11N3O/c1-9-6-3-4-11-7(5-6)8(12)10-2/h3-5H,1-2H3,(H,9,11)(H,10,12)
Definition date:	2020-04-06
Last modified:	2020-07-10
Release date:	2020-07-15
Identifier:	~{N}-methyl-4-(methylamino)pyridine-2-carboxamide

OUZ

OUZ
Name:	~{N}-ethyl-2-[(2~{S},5~{R})-5-methyl-2-phenyl-morpholin-4-yl]ethanamine
Formula:	C15 H24 N2 O
SMILES:	CCNCCN1C[CH](OC[CH]1C)c2ccccc2
InChi:	InChI=1S/C15H24N2O/c1-3-16-9-10-17-11-15(18-12-13(17)2)14-7-5-4-6-8-14/h4-8,13,15-16H,3,9-12H2,1-2H3/t13-,15-/m1/s1
Definition date:	2020-04-06
Last modified:	2020-07-10
Release date:	2020-07-15
Identifier:	~{N}-ethyl-2-[(2~{S},5~{R})-5-methyl-2-phenyl-morpholin-4-yl]ethanamine

QWY

QWY
Name:	3-amino-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]thieno[3,2-e]pyridine-2-carboxamide
Formula:	C21 H19 N5 O S2
SMILES:	c1ccccc1c2sc(nn2)NC(=O)c5sc3c(cc4c(n3)CCCCC4)c5N
InChi:	InChI=1S/C21H19N5OS2/c22-16-14-11-13-9-5-2-6-10-15(13)23-20(14)28-17(16)18(27)24-21-26-25-19(29-21)12-7-3-1-4-8-12/h1,3-4,7-8,11H,2,5-6,9-10,22H2,(H,24,26,27)
Definition date:	2020-01-09
Last modified:	2020-07-10
Release date:	2020-07-15
Identifier:	3-amino-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]thieno[3,2-e]pyridine-2-carboxamide

RPJ

RPJ
Name:	1-(4-fluorophenyl)-5-[3-(1H-indol-3-yl)propoxy]-1H-pyrazole-4-carboxylic acid
Formula:	C21 H18 F N3 O3
SMILES:	c4cc(n1c(c(C(O)=O)cn1)OCCCc2cnc3ccccc23)ccc4F
InChi:	InChI=1S/C21H18FN3O3/c22-15-7-9-16(10-8-15)25-20(18(13-24-25)21(26)27)28-11-3-4-14-12-23-19-6-2-1-5-17(14)19/h1-2,5-10,12-13,23H,3-4,11H2,(H,26,27)
Definition date:	2020-02-20
Last modified:	2020-07-10
Release date:	2020-07-15
Identifier:	1-(4-fluorophenyl)-5-[3-(1H-indol-3-yl)propoxy]-1H-pyrazole-4-carboxylic acid

RPM

RPM
Name:	5-[3-(5-methyl-1H-indol-3-yl)propoxy]-1-phenyl-1H-pyrazole-4-carboxylic acid
Formula:	C22 H21 N3 O3
SMILES:	C(COc2n(c1ccccc1)ncc2C(O)=O)Cc4cnc3ccc(cc34)C
InChi:	InChI=1S/C22H21N3O3/c1-15-9-10-20-18(12-15)16(13-23-20)6-5-11-28-21-19(22(26)27)14-24-25(21)17-7-3-2-4-8-17/h2-4,7-10,12-14,23H,5-6,11H2,1H3,(H,26,27)
Definition date:	2020-02-20
Last modified:	2020-07-10
Release date:	2020-07-15
Identifier:	5-[3-(5-methyl-1H-indol-3-yl)propoxy]-1-phenyl-1H-pyrazole-4-carboxylic acid

RPV

RPV
Name:	5-{[3-(1H-indol-3-yl)propanoyl]amino}-1-phenyl-1H-pyrazole-4-carboxylic acid
Formula:	C21 H18 N4 O3
SMILES:	c1cc(ccc1)n2ncc(C(O)=O)c2NC(CCc4c3c(cccc3)nc4)=O
InChi:	InChI=1S/C21H18N4O3/c26-19(11-10-14-12-22-18-9-5-4-8-16(14)18)24-20-17(21(27)28)13-23-25(20)15-6-2-1-3-7-15/h1-9,12-13,22H,10-11H2,(H,24,26)(H,27,28)
Definition date:	2020-02-20
Last modified:	2020-07-10
Release date:	2020-07-15
Identifier:	5-{[3-(1H-indol-3-yl)propanoyl]amino}-1-phenyl-1H-pyrazole-4-carboxylic acid

OW8

OW8
Name:	~{N}-methyl-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide
Formula:	C8 H11 N3 O
SMILES:	CNC(=O)c1n[nH]c2CCCc12
InChi:	InChI=1S/C8H11N3O/c1-9-8(12)7-5-3-2-4-6(5)10-11-7/h2-4H2,1H3,(H,9,12)(H,10,11)
Definition date:	2020-04-06
Last modified:	2020-07-10
Release date:	2020-07-15
Identifier:	~{N}-methyl-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

RQ1

RQ1
Name:	5-[4-(1H-indol-3-yl)butoxy]-1-phenyl-1H-pyrazole-4-carboxylic acid
Formula:	C22 H21 N3 O3
SMILES:	c1cccc(c1)n2c(c(C(O)=O)cn2)OCCCCc4c3ccccc3nc4
InChi:	InChI=1S/C22H21N3O3/c26-22(27)19-15-24-25(17-9-2-1-3-10-17)21(19)28-13-7-6-8-16-14-23-20-12-5-4-11-18(16)20/h1-5,9-12,14-15,23H,6-8,13H2,(H,26,27)
Definition date:	2020-02-20
Last modified:	2020-07-10
Release date:	2020-07-15
Identifier:	5-[4-(1H-indol-3-yl)butoxy]-1-phenyl-1H-pyrazole-4-carboxylic acid

RQ4

RQ4
Name:	6-methyl-5-(4-phenyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylic acid
Formula:	C17 H11 F3 N2 O2 S
SMILES:	Cc1c(cc(C(O)=O)c(n1)C(F)(F)F)c3scc(c2ccccc2)n3
InChi:	InChI=1S/C17H11F3N2O2S/c1-9-11(7-12(16(23)24)14(21-9)17(18,19)20)15-22-13(8-25-15)10-5-3-2-4-6-10/h2-8H,1H3,(H,23,24)
Definition date:	2020-02-20
Last modified:	2020-07-10
Release date:	2020-07-15
Identifier:	6-methyl-5-(4-phenyl-1,3-thiazol-2-yl)-2-(trifluoromethyl)pyridine-3-carboxylic acid

OXB

OXB
Name:	3-[(2~{R},5~{S})-2-(2,5-dimethylphenyl)-5-methyl-morpholin-4-yl]propane-1-sulfonamide
Formula:	C16 H26 N2 O3 S
SMILES:	C[CH]1CO[CH](CN1CCC[S](N)(=O)=O)c2cc(C)ccc2C
InChi:	InChI=1S/C16H26N2O3S/c1-12-5-6-13(2)15(9-12)16-10-18(14(3)11-21-16)7-4-8-22(17,19)20/h5-6,9,14,16H,4,7-8,10-11H2,1-3H3,(H2,17,19,20)/t14-,16-/m0/s1
Definition date:	2020-04-07
Last modified:	2020-07-10
Release date:	2020-07-15
Identifier:	3-[(2~{R},5~{S})-2-(2,5-dimethylphenyl)-5-methyl-morpholin-4-yl]propane-1-sulfonamide

D8L

D8L
Name:	(2R)-3-(1H-indol-3-yl)-2-methylsulfanyl-propanoic acid
Formula:	C12 H13 N O2 S
SMILES:	CS[CH](Cc1c[nH]c2ccccc12)C(O)=O
InChi:	InChI=1S/C12H13NO2S/c1-16-11(12(14)15)6-8-7-13-10-5-3-2-4-9(8)10/h2-5,7,11,13H,6H2,1H3,(H,14,15)/t11-/m1/s1
Definition date:	2019-07-19
Last modified:	2020-07-10
Release date:	2020-07-15
Identifier:	(2~{R})-3-(1~{H}-indol-3-yl)-2-methylsulfanyl-propanoic acid

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