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2ZI

2ZI
Name:	8-methyl-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
Formula:	C16 H11 F3 N2 O
SMILES:	Cc1cccc2C(=O)NC(=Nc12)c3ccc(cc3)C(F)(F)F
InChi:	InChI=1S/C16H11F3N2O/c1-9-3-2-4-12-13(9)20-14(21-15(12)22)10-5-7-11(8-6-10)16(17,18)19/h2-8H,1H3,(H,20,21,22)
Definition date:	2015-03-19
Last modified:	2016-04-08
Release date:	2016-04-13
Identifier:	8-methyl-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one

IY5

IY5
Name:	8-HYDROXY-2-[4-(TRIFLUOROMETHYL)PHENYL]-3,4-DIHYDROQUINAZOLIN-4-ONE
Formula:	C15 H9 F3 N2 O2
SMILES:	Oc1cccc2C(=O)NC(=Nc12)c3ccc(cc3)C(F)(F)F
InChi:	InChI=1S/C15H9F3N2O2/c16-15(17,18)9-6-4-8(5-7-9)13-19-12-10(14(22)20-13)2-1-3-11(12)21/h1-7,21H,(H,19,20,22)
Definition date:	2015-03-27
Last modified:	2016-04-08
Release date:	2016-04-13
Identifier:	8-oxidanyl-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one

68P

68P
Name:	(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile
Formula:	C20 H21 F N2 O
SMILES:	c1(ccc(cc1)F)C3(OCc2c3ccc(C#N)c2)CCCN(C)C
InChi:	InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1
Definition date:	2016-02-17
Last modified:	2016-04-08
Release date:	2016-04-13
Identifier:	(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile

68U

68U
Name:	N-methyl-8-(1-methyl-2,2-dioxo-2,3-dihydro-1H-2lambda~6~,1-benzothiazol-5-yl)-1,6-naphthyridine-2-carboxamide
Formula:	C18 H16 N4 O3 S
SMILES:	CNC(=O)c1ccc4c(n1)c(c3cc2CS(=O)(N(c2cc3)C)=O)cnc4
InChi:	InChI=1S/C18H16N4O3S/c1-19-18(23)15-5-3-12-8-20-9-14(17(12)21-15)11-4-6-16-13(7-11)10-26(24,25)22(16)2/h3-9H,10H2,1-2H3,(H,19,23)
Definition date:	2016-02-18
Last modified:	2016-04-08
Release date:	2016-04-13
Identifier:	N-methyl-8-(1-methyl-2,2-dioxo-2,3-dihydro-1H-2lambda~6~,1-benzothiazol-5-yl)-1,6-naphthyridine-2-carboxamide

69D

69D
Name:	(1S)-1-(4-bromophenyl)-1-[3-(dimethylamino)propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile
Formula:	C20 H21 Br N2 O
SMILES:	C1(c2c(CO1)cc(cc2)C#N)(c3ccc(cc3)Br)CCCN(C)C
InChi:	InChI=1S/C20H21BrN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1
Definition date:	2016-02-19
Last modified:	2016-04-08
Release date:	2016-04-13
Identifier:	(1S)-1-(4-bromophenyl)-1-[3-(dimethylamino)propyl]-1,3-dihydro-2-benzofuran-5-carbonitrile

5D5

5D5
Name:	2-{[(3alpha,5beta,7alpha,8alpha,14beta,17alpha)-3,7-dihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid
Formula:	C26 H45 N O6 S
SMILES:	C1C4(C(CC(C1)O)CC(O)C3C2C(C(C(CCC(=O)NCCS(=O)(O)=O)C)CC2)(C)CCC34)C
InChi:	InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1
Definition date:	2015-09-08
Last modified:	2016-04-08
Release date:	2016-04-13
Identifier:	2-{[(3alpha,5beta,7alpha,8alpha,14beta,17alpha)-3,7-dihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid

5JE

5JE
Name:	2-IMIDAZOL-1-YL-1H-BENZIMIDAZOLE
Formula:	C10 H8 N4
SMILES:	[nH]1c2ccccc2nc1n3ccnc3
InChi:	InChI=1S/C10H8N4/c1-2-4-9-8(3-1)12-10(13-9)14-6-5-11-7-14/h1-7H,(H,12,13)
Definition date:	2015-09-07
Last modified:	2016-04-08
Release date:	2016-04-13
Identifier:	2-imidazol-1-yl-1H-benzimidazole

4UJ

4UJ
Name:	2-chloro-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
Formula:	C16 H11 Cl N2 O S
SMILES:	c3cc(Cl)c(C(Nc1scc(n1)c2ccccc2)=O)cc3
InChi:	InChI=1S/C16H11ClN2OS/c17-13-9-5-4-8-12(13)15(20)19-16-18-14(10-21-16)11-6-2-1-3-7-11/h1-10H,(H,18,19,20)
Definition date:	2015-05-29
Last modified:	2016-04-08
Release date:	2016-04-13
Identifier:	2-chloro-N-(4-phenyl-1,3-thiazol-2-yl)benzamide

4UK

4UK
Name:	N-[4-(4-chlorophenyl)-1H-imidazol-2-yl]-2-(difluoromethyl)-5-{[(2-methylpropanoyl)amino]methyl}benzamide
Formula:	C22 H21 Cl F2 N4 O2
SMILES:	O=C(NCc1ccc(C(F)F)c(c1)C(=O)Nc3ncc(c2ccc(cc2)Cl)n3)C(C)C
InChi:	InChI=1S/C22H21ClF2N4O2/c1-12(2)20(30)26-10-13-3-8-16(19(24)25)17(9-13)21(31)29-22-27-11-18(28-22)14-4-6-15(23)7-5-14/h3-9,11-12,19H,10H2,1-2H3,(H,26,30)(H2,27,28,29,31)
Definition date:	2015-05-29
Last modified:	2016-04-08
Release date:	2016-04-13
Identifier:	N-[4-(4-chlorophenyl)-1H-imidazol-2-yl]-2-(difluoromethyl)-5-{[(2-methylpropanoyl)amino]methyl}benzamide

4UL

4UL
Name:	2-(difluoromethyl)-5-{[(2-methylpropanoyl)amino]methyl}-N-{5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl}pyridine-3-carboxamide
Formula:	C23 H22 F5 N5 O2
SMILES:	O=C(NCc1cnc(C(F)F)c(c1)C(=O)Nc3nc(C)c(c2ccc(cc2)C(F)(F)F)n3)C(C)C
InChi:	InChI=1S/C23H22F5N5O2/c1-11(2)20(34)30-10-13-8-16(18(19(24)25)29-9-13)21(35)33-22-31-12(3)17(32-22)14-4-6-15(7-5-14)23(26,27)28/h4-9,11,19H,10H2,1-3H3,(H,30,34)(H2,31,32,33,35)
Definition date:	2015-05-29
Last modified:	2016-04-08
Release date:	2016-04-13
Identifier:	2-(difluoromethyl)-5-{[(2-methylpropanoyl)amino]methyl}-N-{5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl}pyridine-3-carboxamide

06R

06R
Name:	2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
Formula:	C15 H9 F3 N2 O
SMILES:	FC(F)(F)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2
InChi:	InChI=1S/C15H9F3N2O/c16-15(17,18)10-7-5-9(6-8-10)13-19-12-4-2-1-3-11(12)14(21)20-13/h1-8H,(H,19,20,21)
Definition date:	2015-03-27
Last modified:	2016-04-08
Release date:	2016-04-13
Identifier:	2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one

4KS

4KS
Name:	4-methoxyphenol
Formula:	C7 H8 O2
SMILES:	c1(O)ccc(cc1)OC
InChi:	InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3
Definition date:	2015-04-01
Last modified:	2016-04-08
Release date:	2016-04-13
Identifier:	4-methoxyphenol

4L9

4L9
Name:	N~2~-[(3,5-difluorophenyl)acetyl]-N-[(3S,7R)-1-methyl-2-oxo-7-phenyl-2,3,4,7-tetrahydro-1H-azepin-3-yl]-L-alaninamide
Formula:	C24 H25 F2 N3 O3
SMILES:	CC(C(=O)NC1CC=CC(N(C1=O)C)c2ccccc2)NC(Cc3cc(cc(F)c3)F)=O
InChi:	InChI=1S/C24H25F2N3O3/c1-15(27-22(30)13-16-11-18(25)14-19(26)12-16)23(31)28-20-9-6-10-21(29(2)24(20)32)17-7-4-3-5-8-17/h3-8,10-12,14-15,20-21H,9,13H2,1-2H3,(H,27,30)(H,28,31)/t15-,20-,21+/m0/s1
Definition date:	2015-04-08
Last modified:	2016-04-08
Release date:	2016-04-13
Identifier:	N~2~-[(3,5-difluorophenyl)acetyl]-N-[(3S,7R)-1-methyl-2-oxo-7-phenyl-2,3,4,7-tetrahydro-1H-azepin-3-yl]-L-alaninamide

AUE

AUE
Name:	6-(3-chlorophenyl)pteridine-2,4,7-triamine
Formula:	C12 H10 Cl N7
SMILES:	n1c(N)nc2c(c1N)nc(c(n2)N)c3cccc(c3)Cl
InChi:	InChI=1S/C12H10ClN7/c13-6-3-1-2-5(4-6)7-9(14)18-11-8(17-7)10(15)19-12(16)20-11/h1-4H,(H6,14,15,16,18,19,20)
Definition date:	2016-02-29
Last modified:	2016-04-08
Release date:	2016-04-13
Identifier:	6-(3-chlorophenyl)pteridine-2,4,7-triamine

AUG

AUG
Name:	6-(3-bromophenyl)pteridine-2,4,7-triamine
Formula:	C12 H10 Br N7
SMILES:	n1c(N)nc2c(c1N)nc(c(n2)N)c3cccc(c3)Br
InChi:	InChI=1S/C12H10BrN7/c13-6-3-1-2-5(4-6)7-9(14)18-11-8(17-7)10(15)19-12(16)20-11/h1-4H,(H6,14,15,16,18,19,20)
Definition date:	2016-02-29
Last modified:	2016-04-08
Release date:	2016-04-13
Identifier:	6-(3-bromophenyl)pteridine-2,4,7-triamine

B6K

B6K
Name:	Biphenyl 3,3',4,4',5,5'-hexakisphosphate
Formula:	C12 H16 O24 P6
SMILES:	O[P](O)(=O)Oc1cc(cc(O[P](O)(O)=O)c1O[P](O)(O)=O)c2cc(O[P](O)(O)=O)c(O[P](O)(O)=O)c(O[P](O)(O)=O)c2
InChi:	InChI=1S/C12H16O24P6/c13-37(14,15)31-7-1-5(2-8(32-38(16,17)18)11(7)35-41(25,26)27)6-3-9(33-39(19,20)21)12(36-42(28,29)30)10(4-6)34-40(22,23)24/h1-4H,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)
Definition date:	2015-07-07
Last modified:	2016-04-08
Release date:	2016-04-13
Identifier:	[2,3-diphosphonooxy-5-(3,4,5-triphosphonooxyphenyl)phenyl] dihydrogen phosphate

5RE

5RE
Name:	(2~{S})-3-(4-fluorophenyl)-2-[2-(3-hydroxyphenyl)ethanoylamino]-~{N}-[(1~{S})-1-phenylethyl]propanamide
Formula:	C25 H25 F N2 O3
SMILES:	C[CH](NC(=O)[CH](Cc1ccc(F)cc1)NC(=O)Cc2cccc(O)c2)c3ccccc3
InChi:	InChI=1S/C25H25FN2O3/c1-17(20-7-3-2-4-8-20)27-25(31)23(15-18-10-12-21(26)13-11-18)28-24(30)16-19-6-5-9-22(29)14-19/h2-14,17,23,29H,15-16H2,1H3,(H,27,31)(H,28,30)/t17-,23-/m0/s1
Definition date:	2015-11-17
Last modified:	2016-04-08
Release date:	2016-04-13
Identifier:	(2~{S})-3-(4-fluorophenyl)-2-[2-(3-hydroxyphenyl)ethanoylamino]-~{N}-[(1~{S})-1-phenylethyl]propanamide

5RF

5RF
Name:	(2~{S})-3-(2-bromophenyl)-2-[2-(4-methoxyphenyl)ethanoylamino]-~{N}-[(1~{S})-1-phenylethyl]propanamide
Formula:	C26 H27 Br N2 O3
SMILES:	COc1ccc(CC(=O)N[CH](Cc2ccccc2Br)C(=O)N[CH](C)c3ccccc3)cc1
InChi:	InChI=1S/C26H27BrN2O3/c1-18(20-8-4-3-5-9-20)28-26(31)24(17-21-10-6-7-11-23(21)27)29-25(30)16-19-12-14-22(32-2)15-13-19/h3-15,18,24H,16-17H2,1-2H3,(H,28,31)(H,29,30)/t18-,24-/m0/s1
Definition date:	2015-11-17
Last modified:	2016-04-08
Release date:	2016-04-13
Identifier:	(2~{S})-3-(2-bromophenyl)-2-[2-(4-methoxyphenyl)ethanoylamino]-~{N}-[(1~{S})-1-phenylethyl]propanamide

5RH

5RH
Name:	Cytochalasin B
Formula:	C29 H37 N O5
SMILES:	C[CH]1CCC[CH](O)C=CC(=O)O[C]23[CH](C=CC1)[CH](O)C(=C)[CH](C)[CH]2[CH](Cc4ccccc4)NC3=O
InChi:	InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/b14-8+,16-15+/t18-,19-,22-,23+,24+,26+,27-,29-/m1/s1
Definition date:	2015-11-17
Last modified:	2016-04-08
Release date:	2016-04-13

5SS

5SS
Name:	4-(aminomethyl)-~{N}-[(1~{S})-1-[4-(3-oxidanyl-1~{H}-indazol-5-yl)pyridin-2-yl]-2-phenyl-ethyl]cyclohexane-1-carboxamide
Formula:	C28 H31 N5 O2
SMILES:	NC[CH]1CC[CH](CC1)C(=O)N[CH](Cc2ccccc2)c3cc(ccn3)c4ccc5[nH]nc(O)c5c4
InChi:	InChI=1S/C28H31N5O2/c29-17-19-6-8-20(9-7-19)27(34)31-26(14-18-4-2-1-3-5-18)25-16-22(12-13-30-25)21-10-11-24-23(15-21)28(35)33-32-24/h1-5,10-13,15-16,19-20,26H,6-9,14,17,29H2,(H,31,34)(H2,32,33,35)/t19-,20-,26-/m0/s1
Definition date:	2015-11-24
Last modified:	2016-04-08
Release date:	2016-04-13
Identifier:	4-(aminomethyl)-~{N}-[(1~{S})-1-[4-(3-oxidanyl-1~{H}-indazol-5-yl)pyridin-2-yl]-2-phenyl-ethyl]cyclohexane-1-carboxamide

5ST

5ST
Name:	methyl ~{N}-[4-[2-[(1~{S})-1-[[4-(aminomethyl)cyclohexyl]carbonylamino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate
Formula:	C29 H34 N4 O3
SMILES:	COC(=O)Nc1ccc(cc1)c2ccnc(c2)[CH](Cc3ccccc3)NC(=O)[CH]4CC[CH](CN)CC4
InChi:	InChI=1S/C29H34N4O3/c1-36-29(35)32-25-13-11-22(12-14-25)24-15-16-31-26(18-24)27(17-20-5-3-2-4-6-20)33-28(34)23-9-7-21(19-30)8-10-23/h2-6,11-16,18,21,23,27H,7-10,17,19,30H2,1H3,(H,32,35)(H,33,34)/t21-,23-,27-/m0/s1
Definition date:	2015-11-24
Last modified:	2016-04-08
Release date:	2016-04-13
Identifier:	methyl ~{N}-[4-[2-[(1~{S})-1-[[4-(aminomethyl)cyclohexyl]carbonylamino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate

5SU

5SU
Name:	methyl ~{N}-[4-[2-[(1~{S})-1-[[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate
Formula:	C31 H26 Cl N7 O3
SMILES:	COC(=O)Nc1ccc(cc1)c2ccnc(c2)[CH](Cc3ccccc3)NC(=O)C=Cc4cc(Cl)ccc4n5cnnn5
InChi:	InChI=1S/C31H26ClN7O3/c1-42-31(41)35-26-11-7-22(8-12-26)23-15-16-33-27(19-23)28(17-21-5-3-2-4-6-21)36-30(40)14-9-24-18-25(32)10-13-29(24)39-20-34-37-38-39/h2-16,18-20,28H,17H2,1H3,(H,35,41)(H,36,40)/b14-9+/t28-/m0/s1
Definition date:	2015-11-24
Last modified:	2016-04-08
Release date:	2016-04-13
Identifier:	methyl ~{N}-[4-[2-[(1~{S})-1-[[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate

60O

60O
Name:	7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[[(2~{R})-oxan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
Formula:	C26 H33 N5 O2
SMILES:	Nc1ncnc2n(cc(c3cccc(OC[CH]4CCCCO4)c3)c12)[CH]5C[CH](C5)CN6CCC6
InChi:	InChI=1S/C26H33N5O2/c27-25-24-23(19-5-3-7-21(13-19)33-16-22-6-1-2-10-32-22)15-31(26(24)29-17-28-25)20-11-18(12-20)14-30-8-4-9-30/h3,5,7,13,15,17-18,20,22H,1-2,4,6,8-12,14,16H2,(H2,27,28,29)/t18-,20+,22-/m1/s1
Definition date:	2016-01-12
Last modified:	2016-04-08
Release date:	2016-04-13
Identifier:	7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[[(2~{R})-oxan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine

MBX

MBX
Name:	~{N}-[4-[2-[[5-cyano-8-[(2~{S},6~{S})-2,6-dimethylmorpholin-4-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]prop-2-enamide
Formula:	C28 H34 N4 O3 S
SMILES:	C[CH]1CN(C[CH](C)O1)c2nc(SCCc3ccc(NC(=O)C=C)cc3)c(C#N)c4CC(C)(C)OCc24
InChi:	InChI=1S/C28H34N4O3S/c1-6-25(33)30-21-9-7-20(8-10-21)11-12-36-27-23(14-29)22-13-28(4,5)34-17-24(22)26(31-27)32-15-18(2)35-19(3)16-32/h6-10,18-19H,1,11-13,15-17H2,2-5H3,(H,30,33)/t18-,19-/m0/s1
Definition date:	2015-11-10
Last modified:	2016-04-01
Release date:	2016-04-06
Identifier:	~{N}-[4-[2-[[5-cyano-8-[(2~{S},6~{S})-2,6-dimethylmorpholin-4-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]prop-2-enamide

61V

61V
Name:	N-(1-benzylpiperidin-4-yl)-4-iodobenzamide
Formula:	C19 H21 I N2 O
SMILES:	C1C(CCN(C1)Cc2ccccc2)NC(c3ccc(I)cc3)=O
InChi:	InChI=1S/C19H21IN2O/c20-17-8-6-16(7-9-17)19(23)21-18-10-12-22(13-11-18)14-15-4-2-1-3-5-15/h1-9,18H,10-14H2,(H,21,23)
Definition date:	2016-01-14
Last modified:	2016-04-01
Release date:	2016-04-06
Identifier:	N-(1-benzylpiperidin-4-yl)-4-iodobenzamide

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