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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

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

D7D

D7D
Name:	N-{cis-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide
Formula:	C14 H21 N5 O2 S
SMILES:	c31nccc1c(N(C2CC(NS(CCC)(=O)=O)C2)C)ncn3
InChi:	InChI=1S/C14H21N5O2S/c1-3-6-22(20,21)18-10-7-11(8-10)19(2)14-12-4-5-15-13(12)16-9-17-14/h4-5,9-11,18H,3,6-8H2,1-2H3,(H,15,16,17)/t10-,11+
Definition date:	2017-10-20
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	N-{cis-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide

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

8D4

8D4
Name:	5-phenyl-1H-1,2,3-triazole-4-carboxylic acid
Formula:	C9 H7 N3 O2
SMILES:	OC(=O)c2c(c1ccccc1)nnn2
InChi:	InChI=1S/C9H7N3O2/c13-9(14)8-7(10-12-11-8)6-4-2-1-3-5-6/h1-5H,(H,13,14)(H,10,11,12)
Definition date:	2017-01-19
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	5-phenyl-1H-1,2,3-triazole-4-carboxylic acid

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

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

P0F

P0F
Name:	3-(5-{[(2-chloro-6-fluorophenyl)methyl]amino}-4H-1,2,4-triazol-3-yl)phenol
Formula:	C15 H12 Cl F N4 O
SMILES:	Clc1cccc(F)c1CNc2nnc(n2)c3cc(O)ccc3
InChi:	InChI=1S/C15H12ClFN4O/c16-12-5-2-6-13(17)11(12)8-18-15-19-14(20-21-15)9-3-1-4-10(22)7-9/h1-7,22H,8H2,(H2,18,19,20,21)
Definition date:	2016-03-24
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	3-(5-{[(2-chloro-6-fluorophenyl)methyl]amino}-4H-1,2,4-triazol-3-yl)phenol

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

AQY

AQY
Name:	N-{4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]pyridin-2-yl}-2-methyl-1-oxo-1lambda~5~-pyridine-4-carboxamide
Formula:	C25 H19 F N6 O2
SMILES:	c1(ccc(F)c(C)c1)c4c(c3cc(NC(c2cc([n+](cc2)[O-])C)=O)ncc3)n5c(n4)cccn5
InChi:	InChI=1S/C25H19FN6O2/c1-15-12-17(5-6-20(15)26)23-24(32-22(30-23)4-3-9-28-32)18-7-10-27-21(14-18)29-25(33)19-8-11-31(34)16(2)13-19/h3-14H,1-2H3,(H,27,29,33)
Definition date:	2017-07-25
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	N-{4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]pyridin-2-yl}-2-methyl-1-oxo-1lambda~5~-pyridine-4-carboxamide

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

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

Z8R

Z8R
Name:	3-[4-(methylsulfonylaminomethyl)phenyl]benzoic acid
Formula:	C15 H15 N O4 S
SMILES:	C[S](=O)(=O)NCc1ccc(cc1)c2cccc(c2)C(O)=O
InChi:	InChI=1S/C15H15NO4S/c1-21(19,20)16-10-11-5-7-12(8-6-11)13-3-2-4-14(9-13)15(17)18/h2-9,16H,10H2,1H3,(H,17,18)
Definition date:	2017-07-27
Last modified:	2018-01-05
Release date:	2018-01-10
Identifier:	3-[4-(methylsulfonylaminomethyl)phenyl]benzoic acid

GA6

GA6
Name:	3-[4-(methylsulfonylamino)phenyl]benzoic acid
Formula:	C14 H13 N O4 S
SMILES:	C[S](=O)(=O)Nc1ccc(cc1)c2cccc(c2)C(O)=O
InChi:	InChI=1S/C14H13NO4S/c1-20(18,19)15-13-7-5-10(6-8-13)11-3-2-4-12(9-11)14(16)17/h2-9,15H,1H3,(H,16,17)
Definition date:	2017-07-27
Last modified:	2018-01-05
Release date:	2018-01-10
Identifier:	3-[4-(methylsulfonylamino)phenyl]benzoic acid

L43

L43
Name:	3-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]benzoic acid
Formula:	C14 H10 N4 O2
SMILES:	OC(=O)c1cccc(c1)c2ccc(cc2)c3[nH]nnn3
InChi:	InChI=1S/C14H10N4O2/c19-14(20)12-3-1-2-11(8-12)9-4-6-10(7-5-9)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18)
Definition date:	2017-07-27
Last modified:	2018-01-05
Release date:	2018-01-10
Identifier:	3-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]benzoic acid

L5D

L5D
Name:	3-(3-methylphenyl)benzoic acid
Formula:	C14 H12 O2
SMILES:	Cc1cccc(c1)c2cccc(c2)C(O)=O
InChi:	InChI=1S/C14H12O2/c1-10-4-2-5-11(8-10)12-6-3-7-13(9-12)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-(3-methylphenyl)benzoic acid

Q2R

Q2R
Name:	3-(2-methoxycarbonylphenyl)benzoic acid
Formula:	C15 H12 O4
SMILES:	COC(=O)c1ccccc1c2cccc(c2)C(O)=O
InChi:	InChI=1S/C15H12O4/c1-19-15(18)13-8-3-2-7-12(13)10-5-4-6-11(9-10)14(16)17/h2-9H,1H3,(H,16,17)
Definition date:	2017-07-27
Last modified:	2018-01-05
Release date:	2018-01-10
Identifier:	3-(2-methoxycarbonylphenyl)benzoic acid

Q2S

Q2S
Name:	3-(1~{H}-indol-5-yl)benzoic acid
Formula:	C15 H11 N O2
SMILES:	OC(=O)c1cccc(c1)c2ccc3[nH]ccc3c2
InChi:	InChI=1S/C15H11NO2/c17-15(18)13-3-1-2-10(9-13)11-4-5-14-12(8-11)6-7-16-14/h1-9,16H,(H,17,18)
Definition date:	2017-07-27
Last modified:	2018-01-05
Release date:	2018-01-10
Identifier:	3-(1~{H}-indol-5-yl)benzoic acid

Q4G

Q4G
Name:	3-(3-fluorophenyl)benzoic acid
Formula:	C13 H9 F O2
SMILES:	OC(=O)c1cccc(c1)c2cccc(F)c2
InChi:	InChI=1S/C13H9FO2/c14-12-6-2-4-10(8-12)9-3-1-5-11(7-9)13(15)16/h1-8H,(H,15,16)
Definition date:	2017-07-27
Last modified:	2018-01-05
Release date:	2018-01-10
Identifier:	3-(3-fluorophenyl)benzoic acid

85M

85M
Name:	(2R,3S,4R)-3-(4-hydroxyphenyl)-4-methyl-2-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-3,4-dihydro-2H-1-benzopyran-7-ol
Formula:	C28 H31 N O4
SMILES:	C1CCCN1CCOc2ccc(cc2)C4Oc3c(ccc(c3)O)C(C)C4c5ccc(O)cc5
InChi:	InChI=1S/C28H31NO4/c1-19-25-13-10-23(31)18-26(25)33-28(27(19)20-4-8-22(30)9-5-20)21-6-11-24(12-7-21)32-17-16-29-14-2-3-15-29/h4-13,18-19,27-28,30-31H,2-3,14-17H2,1H3/t19-,27-,28-/m0/s1
Definition date:	2017-01-05
Last modified:	2018-01-05
Release date:	2018-01-10
Identifier:	(2R,3S,4R)-3-(4-hydroxyphenyl)-4-methyl-2-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-3,4-dihydro-2H-1-benzopyran-7-ol

86V

86V
Name:	(2S)-3-(4-hydroxyphenyl)-4-methyl-2-(4-{2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-2H-1-benzopyran-7-ol
Formula:	C29 H31 N O4
SMILES:	C1C(C)CCN1CCOc2ccc(cc2)C4Oc3c(ccc(c3)O)C(C)=C4c5ccc(O)cc5
InChi:	InChI=1S/C29H31NO4/c1-19-13-14-30(18-19)15-16-33-25-10-5-22(6-11-25)29-28(21-3-7-23(31)8-4-21)20(2)26-12-9-24(32)17-27(26)34-29/h3-12,17,19,29,31-32H,13-16,18H2,1-2H3/t19-,29-/m0/s1
Definition date:	2017-01-09
Last modified:	2018-01-05
Release date:	2018-01-10
Identifier:	(2S)-3-(4-hydroxyphenyl)-4-methyl-2-(4-{2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-2H-1-benzopyran-7-ol

86Y

86Y
Name:	(2S)-3-(4-hydroxyphenyl)-4-methyl-2-(4-{2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-2H-1-benzopyran-7-ol
Formula:	C29 H31 N O4
SMILES:	C1N(CCC1C)CCOc2ccc(cc2)C4Oc3cc(ccc3C(=C4c5ccc(cc5)O)C)O
InChi:	InChI=1S/C29H31NO4/c1-19-13-14-30(18-19)15-16-33-25-10-5-22(6-11-25)29-28(21-3-7-23(31)8-4-21)20(2)26-12-9-24(32)17-27(26)34-29/h3-12,17,19,29,31-32H,13-16,18H2,1-2H3/t19-,29+/m1/s1
Definition date:	2017-01-09
Last modified:	2018-01-05
Release date:	2018-01-10
Identifier:	(2S)-3-(4-hydroxyphenyl)-4-methyl-2-(4-{2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-2H-1-benzopyran-7-ol

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