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9E4

9E4
Name:	4-methoxy-N~1~-methyl-N~3~-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}benzene-1,3-dicarboxamide
Formula:	C20 H22 N6 O3
SMILES:	n1ncn(C(C)C)c1c3cccc(NC(=O)c2cc(C(=O)NC)ccc2OC)n3
InChi:	InChI=1S/C20H22N6O3/c1-12(2)26-11-22-25-18(26)15-6-5-7-17(23-15)24-20(28)14-10-13(19(27)21-3)8-9-16(14)29-4/h5-12H,1-4H3,(H,21,27)(H,23,24,28)
Definition date:	2017-04-21
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	4-methoxy-N~1~-methyl-N~3~-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}benzene-1,3-dicarboxamide

9E5

9E5
Name:	3,6,7-trimethyl-~{N}-[(4-sulfamoylphenyl)methyl]-1-benzofuran-2-carboxamide
Formula:	C19 H20 N2 O4 S
SMILES:	Cc1ccc2c(C)c(oc2c1C)C(=O)NCc3ccc(cc3)[S](N)(=O)=O
InChi:	InChI=1S/C19H20N2O4S/c1-11-4-9-16-13(3)18(25-17(16)12(11)2)19(22)21-10-14-5-7-15(8-6-14)26(20,23)24/h4-9H,10H2,1-3H3,(H,21,22)(H2,20,23,24)
Definition date:	2017-05-11
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	3,6,7-trimethyl-~{N}-[(4-sulfamoylphenyl)methyl]-1-benzofuran-2-carboxamide

9E8

9E8
Name:	1-(4-chlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
Formula:	C15 H16 Cl N3 O3 S
SMILES:	N[S](=O)(=O)c1ccc(CCNC(=O)Nc2ccc(Cl)cc2)cc1
InChi:	InChI=1S/C15H16ClN3O3S/c16-12-3-5-13(6-4-12)19-15(20)18-10-9-11-1-7-14(8-2-11)23(17,21)22/h1-8H,9-10H2,(H2,17,21,22)(H2,18,19,20)
Definition date:	2017-05-11
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	1-(4-chlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea

9EB

9EB
Name:	4-chloranyl-~{N}-[(1~{R})-1-(2-hydroxyphenyl)ethyl]-3-sulfamoyl-benzamide
Formula:	C15 H15 Cl N2 O4 S
SMILES:	C[CH](NC(=O)c1ccc(Cl)c(c1)[S](N)(=O)=O)c2ccccc2O
InChi:	InChI=1S/C15H15ClN2O4S/c1-9(11-4-2-3-5-13(11)19)18-15(20)10-6-7-12(16)14(8-10)23(17,21)22/h2-9,19H,1H3,(H,18,20)(H2,17,21,22)/t9-/m1/s1
Definition date:	2017-05-11
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	4-chloranyl-~{N}-[(1~{R})-1-(2-hydroxyphenyl)ethyl]-3-sulfamoyl-benzamide

9HK

9HK
Name:	4-[(4-nitrophenyl)methyl]benzenesulfonamide
Formula:	C13 H12 N2 O4 S
SMILES:	N[S](=O)(=O)c1ccc(Cc2ccc(cc2)[N+]([O-])=O)cc1
InChi:	InChI=1S/C13H12N2O4S/c14-20(18,19)13-7-3-11(4-8-13)9-10-1-5-12(6-2-10)15(16)17/h1-8H,9H2,(H2,14,18,19)
Definition date:	2017-05-20
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	4-[(4-nitrophenyl)methyl]benzenesulfonamide

J3I

J3I
Name:	(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide
Formula:	C21 H32 N6 O2
SMILES:	N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCC3CCN(CC3)C(N)=N
InChi:	InChI=1S/C21H32N6O2/c22-17(13-15-5-2-1-3-6-15)20(29)27-10-4-7-18(27)19(28)25-14-16-8-11-26(12-9-16)21(23)24/h1-3,5-6,16-18H,4,7-14,22H2,(H3,23,24)(H,25,28)/t17-,18+/m1/s1
Definition date:	2016-12-13
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide

7V3

7V3
Name:	(S)-(4-chlorophenyl)-phenyl-methanamine
Formula:	C13 H12 Cl N
SMILES:	N[CH](c1ccccc1)c2ccc(Cl)cc2
InChi:	InChI=1S/C13H12ClN/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,13H,15H2/t13-/m0/s1
Definition date:	2017-01-12
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	(~{S})-(4-chlorophenyl)-phenyl-methanamine

ECJ

ECJ
Name:	(5R)-5-(6-amino-9H-purin-9-yl)-2-({[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-4-oxo-4,5-dihydrofuran-3-yl trihydrogen diphosphate
Formula:	C10 H13 N5 O16 P4
SMILES:	C(C1=C(OP(O)(=O)OP(O)(O)=O)C(C(O1)n3cnc2c3ncnc2N)=O)OP(OP(O)(=O)O)(=O)O
InChi:	InChI=1S/C10H13N5O16P4/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(29-35(25,26)31-33(20,21)22)4(28-10)1-27-34(23,24)30-32(17,18)19/h2-3,10H,1H2,(H,23,24)(H,25,26)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t10-/m1/s1
Definition date:	2017-12-27
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	(5R)-5-(6-amino-9H-purin-9-yl)-2-({[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}methyl)-4-oxo-4,5-dihydrofuran-3-yl trihydrogen diphosphate

FTZ

FTZ
Name:	N-(2-chloro-6-fluorobenzyl)-5-(furan-2-yl)-2H-1,2,4-triazol-3-amine
Formula:	C13 H10 Cl F N4 O
SMILES:	Fc1cccc(Cl)c1CNc2nc(nn2)c3occc3
InChi:	InChI=1S/C13H10ClFN4O/c14-9-3-1-4-10(15)8(9)7-16-13-17-12(18-19-13)11-5-2-6-20-11/h1-6H,7H2,(H2,16,17,18,19)
Definition date:	2013-09-30
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	N-(2-chloro-6-fluorobenzyl)-3-(furan-2-yl)-1H-1,2,4-triazol-5-amine

CVV

CVV
Name:	N-[(5alpha,6beta)-17-(cyclopropylmethyl)-3-hydroxy-7,8-didehydro-4,5-epoxymorphinan-6-yl]-3-iodobenzamide
Formula:	C27 H27 I N2 O3
SMILES:	N(C4C=CC1C2Cc6ccc(c5c6C1(CCN2CC3CC3)C4O5)O)C(c7cc(ccc7)I)=O
InChi:	InChI=1S/C27H27IN2O3/c28-18-3-1-2-17(12-18)26(32)29-20-8-7-19-21-13-16-6-9-22(31)24-23(16)27(19,25(20)33-24)10-11-30(21)14-15-4-5-15/h1-3,6-9,12,15,19-21,25,31H,4-5,10-11,13-14H2,(H,29,32)/t19-,20+,21+,25-,27-/m0/s1
Definition date:	2017-10-04
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	N-[(5alpha,6beta)-17-(cyclopropylmethyl)-3-hydroxy-7,8-didehydro-4,5-epoxymorphinan-6-yl]-3-iodobenzamide

D4Q

D4Q
Name:	2-(3-fluorophenyl)-4-[[(3~{S})-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide
Formula:	C19 H19 F N4 O S
SMILES:	NC(=O)c1cnc(N[CH]2CCCNC2)c3cc(sc13)c4cccc(F)c4
InChi:	InChI=1S/C19H19FN4OS/c20-12-4-1-3-11(7-12)16-8-14-17(26-16)15(18(21)25)10-23-19(14)24-13-5-2-6-22-9-13/h1,3-4,7-8,10,13,22H,2,5-6,9H2,(H2,21,25)(H,23,24)/t13-/m0/s1
Definition date:	2017-12-20
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	2-(3-fluorophenyl)-4-[[(3~{S})-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide

D4Z

D4Z
Name:	2-phenyl-4-[[(3~{S})-piperidin-3-yl]amino]-1~{H}-indole-7-carboxamide
Formula:	C20 H22 N4 O
SMILES:	NC(=O)c1ccc(N[CH]2CCCNC2)c3cc([nH]c13)c4ccccc4
InChi:	InChI=1S/C20H22N4O/c21-20(25)15-8-9-17(23-14-7-4-10-22-12-14)16-11-18(24-19(15)16)13-5-2-1-3-6-13/h1-3,5-6,8-9,11,14,22-24H,4,7,10,12H2,(H2,21,25)/t14-/m0/s1
Definition date:	2017-12-21
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	2-phenyl-4-[[(3~{S})-piperidin-3-yl]amino]-1~{H}-indole-7-carboxamide

D58

D58
Name:	4-[[(2~{R},3~{S})-2-methylpiperidin-3-yl]amino]-2-phenyl-thieno[3,2-c]pyridine-7-carboxamide
Formula:	C20 H22 N4 O S
SMILES:	C[CH]1NCCC[CH]1Nc2ncc(C(N)=O)c3sc(cc23)c4ccccc4
InChi:	InChI=1S/C20H22N4OS/c1-12-16(8-5-9-22-12)24-20-14-10-17(13-6-3-2-4-7-13)26-18(14)15(11-23-20)19(21)25/h2-4,6-7,10-12,16,22H,5,8-9H2,1H3,(H2,21,25)(H,23,24)/t12-,16+/m1/s1
Definition date:	2017-12-21
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	4-[[(2~{R},3~{S})-2-methylpiperidin-3-yl]amino]-2-phenyl-thieno[3,2-c]pyridine-7-carboxamide

0BC

0BC
Name:	~{N}-(5-ethanoyl-2-ethoxy-phenyl)-3-(2~{H}-1,2,3,4-tetrazol-5-yl)-5-(1,3-thiazol-4-yl)benzamide
Formula:	C21 H18 N6 O3 S
SMILES:	CCOc1ccc(cc1NC(=O)c2cc(cc(c2)c3n[nH]nn3)c4cscn4)C(C)=O
InChi:	InChI=1S/C21H18N6O3S/c1-3-30-19-5-4-13(12(2)28)9-17(19)23-21(29)16-7-14(18-10-31-11-22-18)6-15(8-16)20-24-26-27-25-20/h4-11H,3H2,1-2H3,(H,23,29)(H,24,25,26,27)
Definition date:	2016-12-16
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	~{N}-(5-ethanoyl-2-ethoxy-phenyl)-3-(2~{H}-1,2,3,4-tetrazol-5-yl)-5-(1,3-thiazol-4-yl)benzamide

8SO

8SO
Name:	N-[(2R)-2-[4-[4-[2-(methylsulfonylamino)ethyl]phenyl]phenyl]propyl]propane-2-sulfonamide
Formula:	C21 H30 N2 O4 S2
SMILES:	CC(C)[S](=O)(=O)NC[CH](C)c1ccc(cc1)c2ccc(CCN[S](C)(=O)=O)cc2
InChi:	InChI=1S/C21H30N2O4S2/c1-16(2)29(26,27)23-15-17(3)19-9-11-21(12-10-19)20-7-5-18(6-8-20)13-14-22-28(4,24)25/h5-12,16-17,22-23H,13-15H2,1-4H3/t17-/m0/s1
Definition date:	2017-09-11
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	~{N}-[(2~{R})-2-[4-[4-[2-(methylsulfonylamino)ethyl]phenyl]phenyl]propyl]propane-2-sulfonamide

8SR

8SR
Name:	2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Formula:	C16 H17 F3 N4 O2 S
SMILES:	Cc1cc(nn1CC(=O)Nc2sc3CCCCc3c2C(N)=O)C(F)(F)F
InChi:	InChI=1S/C16H17F3N4O2S/c1-8-6-11(16(17,18)19)22-23(8)7-12(24)21-15-13(14(20)25)9-4-2-3-5-10(9)26-15/h6H,2-5,7H2,1H3,(H2,20,25)(H,21,24)
Definition date:	2017-09-11
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

8TW

8TW
Name:	(1~{S},4~{R},5~{S})-7,7-bis(chloranyl)-6,6-bis(oxidanyl)-2$l^{4}-thiabicyclo[3.2.0]hept-2-ene-4-carboxylic acid
Formula:	C7 H8 Cl2 O4 S
SMILES:	OC(=O)[CH]1C=[SH][CH]2[CH]1C(O)(O)C2(Cl)Cl
InChi:	InChI=1S/C7H8Cl2O4S/c8-6(9)4-3(7(6,12)13)2(1-14-4)5(10)11/h1-4,12-14H,(H,10,11)/t2-,3-,4+/m1/s1
Definition date:	2017-03-08
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	(1~{S},4~{R},5~{S})-7,7-bis(chloranyl)-6,6-bis(oxidanyl)-2$l^{4}-thiabicyclo[3.2.0]hept-2-ene-4-carboxylic acid

DYV

DYV
Name:	1-(3-chloro-4-{[1-(2-hydroxy-3-methoxyphenyl)-5-oxo[1,2,4]triazolo[4,3-a]quinazolin-4(5H)-yl]methyl}benzene-1-carbonyl)-L-proline
Formula:	C29 H24 Cl N5 O6
SMILES:	c1ccc2c(c1)n5c(N(C2=O)Cc3c(cc(cc3)C(=O)N4CCCC4C(O)=O)Cl)nnc5c6cccc(c6O)OC
InChi:	InChI=1S/C29H24ClN5O6/c1-41-23-10-4-7-19(24(23)36)25-31-32-29-34(27(38)18-6-2-3-8-21(18)35(25)29)15-17-12-11-16(14-20(17)30)26(37)33-13-5-9-22(33)28(39)40/h2-4,6-8,10-12,14,22,36H,5,9,13,15H2,1H3,(H,39,40)/t22-/m0/s1
Definition date:	2017-11-17
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	1-(3-chloro-4-{[1-(2-hydroxy-3-methoxyphenyl)-5-oxo[1,2,4]triazolo[4,3-a]quinazolin-4(5H)-yl]methyl}benzene-1-carbonyl)-L-proline

DZS

DZS
Name:	3-{4-[(2-chlorophenyl)methyl]-5-oxo-4,5-dihydro[1,2,4]triazolo[4,3-a]quinazolin-1-yl}-4-hydroxybenzoic acid
Formula:	C23 H15 Cl N4 O4
SMILES:	c2cc1C(=O)N(c4n(c1cc2)c(c3cc(C(O)=O)ccc3O)nn4)Cc5c(cccc5)Cl
InChi:	InChI=1S/C23H15ClN4O4/c24-17-7-3-1-5-14(17)12-27-21(30)15-6-2-4-8-18(15)28-20(25-26-23(27)28)16-11-13(22(31)32)9-10-19(16)29/h1-11,29H,12H2,(H,31,32)
Definition date:	2017-11-17
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	3-{4-[(2-chlorophenyl)methyl]-5-oxo-4,5-dihydro[1,2,4]triazolo[4,3-a]quinazolin-1-yl}-4-hydroxybenzoic acid

DZV

DZV
Name:	4-[(2-chlorophenyl)methyl]-1-(2-hydroxy-3-methoxyphenyl)[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one
Formula:	C23 H17 Cl N4 O3
SMILES:	C(c1c(cccc1)Cl)N2c5n(c3c(C2=O)cccc3)c(c4cccc(c4O)OC)nn5
InChi:	InChI=1S/C23H17ClN4O3/c1-31-19-12-6-9-16(20(19)29)21-25-26-23-27(13-14-7-2-4-10-17(14)24)22(30)15-8-3-5-11-18(15)28(21)23/h2-12,29H,13H2,1H3
Definition date:	2017-11-19
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	4-[(2-chlorophenyl)methyl]-1-(2-hydroxy-3-methoxyphenyl)[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one

IT1

IT1
Name:	(2S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]hexanoic acid
Formula:	C14 H22 N3 O7 P
SMILES:	c1(ncc(c(c1O)C=NCCCCC(N)C(O)=O)COP(=O)(O)O)C
InChi:	InChI=1S/C14H22N3O7P/c1-9-13(18)11(10(6-17-9)8-24-25(21,22)23)7-16-5-3-2-4-12(15)14(19)20/h6-7,12,18H,2-5,8,15H2,1H3,(H,19,20)(H2,21,22,23)/b16-7+/t12-/m0/s1
Definition date:	2008-01-03
Last modified:	2018-01-10
Identifier:	(E)-N~6~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-lysine

TVC

TVC
Name:	3-naphthalen-2-ylbenzoic acid
Formula:	C17 H12 O2
SMILES:	OC(=O)c1cccc(c1)c2ccc3ccccc3c2
InChi:	InChI=1S/C17H12O2/c18-17(19)16-7-3-6-14(11-16)15-9-8-12-4-1-2-5-13(12)10-15/h1-11H,(H,18,19)
Definition date:	2017-07-27
Last modified:	2018-01-05
Release date:	2018-01-10
Identifier:	3-naphthalen-2-ylbenzoic acid

Q92

Q92
Name:	3-quinolin-6-ylbenzoic acid
Formula:	C16 H11 N O2
SMILES:	OC(=O)c1cccc(c1)c2ccc3ncccc3c2
InChi:	InChI=1S/C16H11NO2/c18-16(19)14-4-1-3-11(10-14)12-6-7-15-13(9-12)5-2-8-17-15/h1-10H,(H,18,19)
Definition date:	2017-07-27
Last modified:	2018-01-05
Release date:	2018-01-10
Identifier:	3-quinolin-6-ylbenzoic acid

TVZ

TVZ
Name:	3-(4-aminocarbonylphenyl)benzoic acid
Formula:	C14 H11 N O3
SMILES:	NC(=O)c1ccc(cc1)c2cccc(c2)C(O)=O
InChi:	InChI=1S/C14H11NO3/c15-13(16)10-6-4-9(5-7-10)11-2-1-3-12(8-11)14(17)18/h1-8H,(H2,15,16)(H,17,18)
Definition date:	2017-07-27
Last modified:	2018-01-05
Release date:	2018-01-10
Identifier:	3-(4-aminocarbonylphenyl)benzoic acid

TI7

TI7
Name:	3-(2-methylphenyl)benzoic acid
Formula:	C14 H12 O2
SMILES:	Cc1ccccc1c2cccc(c2)C(O)=O
InChi:	InChI=1S/C14H12O2/c1-10-5-2-3-8-13(10)11-6-4-7-12(9-11)14(15)16/h2-9H,1H3,(H,15,16)
Definition date:	2017-07-27
Last modified:	2018-01-05
Release date:	2018-01-10
Identifier:	3-(2-methylphenyl)benzoic acid

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