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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

QIU

QIU
Name:	3-[3-(2-acetamidoethyl)phenyl]benzoic acid
Formula:	C17 H17 N O3
SMILES:	CC(=O)NCCc1cccc(c1)c2cccc(c2)C(O)=O
InChi:	InChI=1S/C17H17NO3/c1-12(19)18-9-8-13-4-2-5-14(10-13)15-6-3-7-16(11-15)17(20)21/h2-7,10-11H,8-9H2,1H3,(H,18,19)(H,20,21)
Definition date:	2017-07-27
Last modified:	2018-01-05
Release date:	2018-01-10
Identifier:	3-[3-(2-acetamidoethyl)phenyl]benzoic acid

QKU

QKU
Name:	3-[3-(hydroxymethyl)phenyl]benzoic acid
Formula:	C14 H12 O3
SMILES:	OCc1cccc(c1)c2cccc(c2)C(O)=O
InChi:	InChI=1S/C14H12O3/c15-9-10-3-1-4-11(7-10)12-5-2-6-13(8-12)14(16)17/h1-8,15H,9H2,(H,16,17)
Definition date:	2017-07-27
Last modified:	2018-01-05
Release date:	2018-01-10
Identifier:	3-[3-(hydroxymethyl)phenyl]benzoic acid

8BG

8BG
Name:	(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2S)-1-(1-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}cyclopropyl)-1-hydroxy-3-phenylpropan-2-yl]carbamate
Formula:	C29 H39 N3 O7 S
SMILES:	c5c(S(N(C1(CC1)C(C(NC(OC2COC3C2CCO3)=O)Cc4ccccc4)O)CC(C)C)(=O)=O)ccc(c5)N
InChi:	InChI=1S/C29H39N3O7S/c1-19(2)17-32(40(35,36)22-10-8-21(30)9-11-22)29(13-14-29)26(33)24(16-20-6-4-3-5-7-20)31-28(34)39-25-18-38-27-23(25)12-15-37-27/h3-11,19,23-27,33H,12-18,30H2,1-2H3,(H,31,34)/t23-,24-,25-,26-,27+/m0/s1
Definition date:	2017-01-17
Last modified:	2018-01-05
Release date:	2018-01-10
Identifier:	(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2S)-1-(1-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}cyclopropyl)-1-hydroxy-3-phenylpropan-2-yl]carbamate

8UM

8UM
Name:	5-[(5S)-5-ethyl-5-methyl-6-oxo-1,4,5,6-tetrahydropyridin-3-yl]-N-(6-fluoro-1-oxo-1,2-dihydroisoquinolin-7-yl)thiophene-2-sulfonamide
Formula:	C21 H20 F N3 O4 S2
SMILES:	c3(NS(c2ccc(C1=CNC(=O)C(C1)(C)CC)s2)(=O)=O)cc4c(cc3F)C=CNC4=O
InChi:	InChI=1S/C21H20FN3O4S2/c1-3-21(2)10-13(11-24-20(21)27)17-4-5-18(30-17)31(28,29)25-16-9-14-12(8-15(16)22)6-7-23-19(14)26/h4-9,11,25H,3,10H2,1-2H3,(H,23,26)(H,24,27)/t21-/m0/s1
Definition date:	2017-03-03
Last modified:	2018-01-05
Release date:	2018-01-10
Identifier:	5-[(5S)-5-ethyl-5-methyl-6-oxo-1,4,5,6-tetrahydropyridin-3-yl]-N-(6-fluoro-1-oxo-1,2-dihydroisoquinolin-7-yl)thiophene-2-sulfonamide

8US

8US
Name:	N-(6-fluoro-1-oxo-1,2-dihydroisoquinolin-7-yl)-5-[(3R)-3-hydroxypyrrolidin-1-yl]thiophene-2-sulfonamide
Formula:	C17 H16 F N3 O4 S2
SMILES:	c3(NS(c1ccc(s1)N2CCC(C2)O)(=O)=O)cc4c(cc3F)C=CNC4=O
InChi:	InChI=1S/C17H16FN3O4S2/c18-13-7-10-3-5-19-17(23)12(10)8-14(13)20-27(24,25)16-2-1-15(26-16)21-6-4-11(22)9-21/h1-3,5,7-8,11,20,22H,4,6,9H2,(H,19,23)/t11-/m1/s1
Definition date:	2017-03-03
Last modified:	2018-01-05
Release date:	2018-01-10
Identifier:	N-(6-fluoro-1-oxo-1,2-dihydroisoquinolin-7-yl)-5-[(3R)-3-hydroxypyrrolidin-1-yl]thiophene-2-sulfonamide

8X1

8X1
Name:	5'-O-{[(2S)-azetidine-2-carbonyl]sulfamoyl}adenosine
Formula:	C14 H19 N7 O7 S
SMILES:	O=S(=O)(NC(C1CCN1)=O)OCC2C(C(O)C(O2)n3cnc4c3ncnc4N)O
InChi:	InChI=1S/C14H19N7O7S/c15-11-8-12(18-4-17-11)21(5-19-8)14-10(23)9(22)7(28-14)3-27-29(25,26)20-13(24)6-1-2-16-6/h4-7,9-10,14,16,22-23H,1-3H2,(H,20,24)(H2,15,17,18)/t6-,7+,9+,10+,14+/m0/s1
Definition date:	2017-03-15
Last modified:	2018-01-05
Release date:	2018-01-10
Identifier:	5'-O-{[(2S)-azetidine-2-carbonyl]sulfamoyl}adenosine

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

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

9P2

9P2
Name:	1-(1,3-benzodioxol-5-yl)-~{N}-(1,3-benzodioxol-5-ylmethyl)-~{N}-[(3-butyl-2,5-diphenyl-imidazol-4-yl)methyl]methanamine
Formula:	C36 H35 N3 O4
SMILES:	CCCCn1c(CN(Cc2ccc3OCOc3c2)Cc4ccc5OCOc5c4)c(nc1c6ccccc6)c7ccccc7
InChi:	InChI=1S/C36H35N3O4/c1-2-3-18-39-30(35(28-10-6-4-7-11-28)37-36(39)29-12-8-5-9-13-29)23-38(21-26-14-16-31-33(19-26)42-24-40-31)22-27-15-17-32-34(20-27)43-25-41-32/h4-17,19-20H,2-3,18,21-25H2,1H3
Definition date:	2017-06-19
Last modified:	2018-01-05
Release date:	2018-01-10
Identifier:	1-(1,3-benzodioxol-5-yl)-~{N}-(1,3-benzodioxol-5-ylmethyl)-~{N}-[(3-butyl-2,5-diphenyl-imidazol-4-yl)methyl]methanamine

S1C

S1C
Name:	3-(4-acetamidophenyl)benzoic acid
Formula:	C15 H13 N O3
SMILES:	CC(=O)Nc1ccc(cc1)c2cccc(c2)C(O)=O
InChi:	InChI=1S/C15H13NO3/c1-10(17)16-14-7-5-11(6-8-14)12-3-2-4-13(9-12)15(18)19/h2-9H,1H3,(H,16,17)(H,18,19)
Definition date:	2017-07-27
Last modified:	2018-01-05
Release date:	2018-01-10
Identifier:	3-(4-acetamidophenyl)benzoic acid

8T8

8T8
Name:	(1~{S})-~{N}-[(4-bromophenyl)methyl]-7-(trifluoromethyloxy)-2,3,4,9-tetrahydro-1~{H}-carbazol-1-amine
Formula:	C20 H18 Br F3 N2 O
SMILES:	FC(F)(F)Oc1ccc2c([nH]c3[CH](CCCc23)NCc4ccc(Br)cc4)c1
InChi:	InChI=1S/C20H18BrF3N2O/c21-13-6-4-12(5-7-13)11-25-17-3-1-2-16-15-9-8-14(27-20(22,23)24)10-18(15)26-19(16)17/h4-10,17,25-26H,1-3,11H2/t17-/m0/s1
Definition date:	2017-03-06
Last modified:	2018-01-05
Release date:	2018-01-10
Identifier:	(1~{S})-~{N}-[(4-bromophenyl)methyl]-7-(trifluoromethyloxy)-2,3,4,9-tetrahydro-1~{H}-carbazol-1-amine

AQ1

AQ1
Name:	2-[(2-fluorophenyl)amino]-6-propylpyrimidin-4(3H)-one
Formula:	C13 H14 F N3 O
SMILES:	N2=C(Nc1c(F)cccc1)NC(C=C2CCC)=O
InChi:	InChI=1S/C13H14FN3O/c1-2-5-9-8-12(18)17-13(15-9)16-11-7-4-3-6-10(11)14/h3-4,6-8H,2,5H2,1H3,(H2,15,16,17,18)
Definition date:	2017-07-20
Last modified:	2018-01-05
Release date:	2018-01-10
Identifier:	2-[(2-fluorophenyl)amino]-6-propylpyrimidin-4(3H)-one

T7O

T7O
Name:	3-[3-(acetyloxymethyl)phenyl]benzoic acid
Formula:	C16 H14 O4
SMILES:	CC(=O)OCc1cccc(c1)c2cccc(c2)C(O)=O
InChi:	InChI=1S/C16H14O4/c1-11(17)20-10-12-4-2-5-13(8-12)14-6-3-7-15(9-14)16(18)19/h2-9H,10H2,1H3,(H,18,19)
Definition date:	2017-07-27
Last modified:	2018-01-05
Release date:	2018-01-10
Identifier:	3-[3-(acetyloxymethyl)phenyl]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

AV4

AV4
Name:	3-[3-(dimethylamino)phenyl]benzoic acid
Formula:	C15 H15 N O2
SMILES:	CN(C)c1cccc(c1)c2cccc(c2)C(O)=O
InChi:	InChI=1S/C15H15NO2/c1-16(2)14-8-4-6-12(10-14)11-5-3-7-13(9-11)15(17)18/h3-10H,1-2H3,(H,17,18)
Definition date:	2017-07-27
Last modified:	2018-01-05
Release date:	2018-01-10
Identifier:	3-[3-(dimethylamino)phenyl]benzoic acid

AV7

AV7
Name:	3-(3-acetamidophenyl)benzoic acid
Formula:	C15 H13 N O3
SMILES:	CC(=O)Nc1cccc(c1)c2cccc(c2)C(O)=O
InChi:	InChI=1S/C15H13NO3/c1-10(17)16-14-7-3-5-12(9-14)11-4-2-6-13(8-11)15(18)19/h2-9H,1H3,(H,16,17)(H,18,19)
Definition date:	2017-07-27
Last modified:	2018-01-05
Release date:	2018-01-10
Identifier:	3-(3-acetamidophenyl)benzoic acid

AVA

AVA
Name:	3-pyridin-2-ylbenzoic acid
Formula:	C12 H9 N O2
SMILES:	OC(=O)c1cccc(c1)c2ccccn2
InChi:	InChI=1S/C12H9NO2/c14-12(15)10-5-3-4-9(8-10)11-6-1-2-7-13-11/h1-8H,(H,14,15)
Definition date:	2017-07-27
Last modified:	2018-01-05
Release date:	2018-01-10
Identifier:	3-pyridin-2-ylbenzoic acid

AVM

AVM
Name:	3-(3-acetamidophenyl)-5-quinolin-7-yl-benzoic acid
Formula:	C24 H18 N2 O3
SMILES:	CC(=O)Nc1cccc(c1)c2cc(cc(c2)c3ccc4cccnc4c3)C(O)=O
InChi:	InChI=1S/C24H18N2O3/c1-15(27)26-22-6-2-4-17(13-22)19-10-20(12-21(11-19)24(28)29)18-8-7-16-5-3-9-25-23(16)14-18/h2-14H,1H3,(H,26,27)(H,28,29)
Definition date:	2017-07-27
Last modified:	2018-01-05
Release date:	2018-01-10
Identifier:	3-(3-acetamidophenyl)-5-quinolin-7-yl-benzoic acid

B4A

B4A
Name:	2-phenyl-N-{5-[4-({5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}amino)piperidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide
Formula:	C25 H26 N8 O2 S2
SMILES:	N(C(Cc1ccccc1)=O)c5nnc(NC2CCN(CC2)c3sc(nn3)NC(=O)Cc4ccccc4)s5
InChi:	InChI=1S/C25H26N8O2S2/c34-20(15-17-7-3-1-4-8-17)27-23-30-29-22(36-23)26-19-11-13-33(14-12-19)25-32-31-24(37-25)28-21(35)16-18-9-5-2-6-10-18/h1-10,19H,11-16H2,(H,26,29)(H,27,30,34)(H,28,31,35)
Definition date:	2017-07-31
Last modified:	2018-01-05
Release date:	2018-01-10
Identifier:	2-phenyl-N-{5-[4-({5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}amino)piperidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide

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

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

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