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8XJ

8XJ
Name:	4-fluoro-2-(4-fluorophenyl)-N-methyl-5-(2-methyl-5-{[1-(pyrimidin-2-yl)cyclopropyl]carbamoyl}phenyl)-1-benzofuran-3-carboxamide
Formula:	C31 H24 F2 N4 O3
SMILES:	c1cc(cc(c1C)c2c(F)c4c(cc2)oc(c3ccc(F)cc3)c4C(NC)=O)C(=O)NC6(c5ncccn5)CC6
InChi:	InChI=1S/C31H24F2N4O3/c1-17-4-5-19(28(38)37-31(12-13-31)30-35-14-3-15-36-30)16-22(17)21-10-11-23-24(26(21)33)25(29(39)34-2)27(40-23)18-6-8-20(32)9-7-18/h3-11,14-16H,12-13H2,1-2H3,(H,34,39)(H,37,38)
Definition date:	2017-03-17
Last modified:	2017-05-05
Release date:	2017-05-10
Identifier:	4-fluoro-2-(4-fluorophenyl)-N-methyl-5-(2-methyl-5-{[1-(pyrimidin-2-yl)cyclopropyl]carbamoyl}phenyl)-1-benzofuran-3-carboxamide

8XM

8XM
Name:	2-(4-fluorophenyl)-N-methyl-5-[3-({2-methyl-1-oxo-1-[(1,3,4-thiadiazol-2-yl)amino]propan-2-yl}carbamoyl)phenyl]-1-benzofuran-3-carboxamide
Formula:	C29 H24 F N5 O4 S
SMILES:	c1(cccc(c1)C(NC(C)(C(Nc2nncs2)=O)C)=O)c3cc5c(cc3)oc(c4ccc(cc4)F)c5C(NC)=O
InChi:	InChI=1S/C29H24FN5O4S/c1-29(2,27(38)33-28-35-32-15-40-28)34-25(36)19-6-4-5-17(13-19)18-9-12-22-21(14-18)23(26(37)31-3)24(39-22)16-7-10-20(30)11-8-16/h4-15H,1-3H3,(H,31,37)(H,34,36)(H,33,35,38)
Definition date:	2017-03-17
Last modified:	2017-05-05
Release date:	2017-05-10
Identifier:	2-(4-fluorophenyl)-N-methyl-5-[3-({2-methyl-1-oxo-1-[(1,3,4-thiadiazol-2-yl)amino]propan-2-yl}carbamoyl)phenyl]-1-benzofuran-3-carboxamide

8XP

8XP
Name:	5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
Formula:	C27 H25 F N2 O3
SMILES:	c1(cccc(C(NC(C)(C)C)=O)c1)c2cc4c(cc2)oc(c3ccc(cc3)F)c4C(NC)=O
InChi:	InChI=1S/C27H25FN2O3/c1-27(2,3)30-25(31)19-7-5-6-17(14-19)18-10-13-22-21(15-18)23(26(32)29-4)24(33-22)16-8-11-20(28)12-9-16/h5-15H,1-4H3,(H,29,32)(H,30,31)
Definition date:	2017-03-17
Last modified:	2017-05-05
Release date:	2017-05-10
Identifier:	5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

8XS

8XS
Name:	3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
Formula:	C23 H16 F N O4
SMILES:	c1c(C(O)=O)cccc1c4ccc2c(c(c(o2)c3ccc(cc3)F)C(=O)NC)c4
InChi:	InChI=1S/C23H16FNO4/c1-25-22(26)20-18-12-15(14-3-2-4-16(11-14)23(27)28)7-10-19(18)29-21(20)13-5-8-17(24)9-6-13/h2-12H,1H3,(H,25,26)(H,27,28)
Definition date:	2017-03-17
Last modified:	2017-05-05
Release date:	2017-05-10
Identifier:	3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid

90S

90S
Name:	[(3S)-3-(4-bromo-1H-pyrazol-1-yl)pyrrolidin-1-yl][3-(propan-2-yl)-1H-pyrazol-5-yl]methanone
Formula:	C14 H18 Br N5 O
SMILES:	c3(cc(C(=O)N2CCC(n1cc(cn1)Br)C2)nn3)C(C)C
InChi:	InChI=1S/C14H18BrN5O/c1-9(2)12-5-13(18-17-12)14(21)19-4-3-11(8-19)20-7-10(15)6-16-20/h5-7,9,11H,3-4,8H2,1-2H3,(H,17,18)/t11-/m0/s1
Definition date:	2017-03-24
Last modified:	2017-05-05
Release date:	2017-05-10
Identifier:	[(3S)-3-(4-bromo-1H-pyrazol-1-yl)pyrrolidin-1-yl][3-(propan-2-yl)-1H-pyrazol-5-yl]methanone

90V

90V
Name:	N-{(3R)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}cyclopropanecarboxamide
Formula:	C15 H22 N4 O2
SMILES:	c1(C(C)C)nnc(c1)C(N2CCC(C2)NC(C3CC3)=O)=O
InChi:	InChI=1S/C15H22N4O2/c1-9(2)12-7-13(18-17-12)15(21)19-6-5-11(8-19)16-14(20)10-3-4-10/h7,9-11H,3-6,8H2,1-2H3,(H,16,20)(H,17,18)/t11-/m1/s1
Definition date:	2017-03-24
Last modified:	2017-05-05
Release date:	2017-05-10
Identifier:	N-{(3R)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl}cyclopropanecarboxamide

91J

91J
Name:	2-{[(1-methylpiperidin-4-yl)methyl]amino}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
Formula:	C17 H24 N4 O S
SMILES:	C1CN(CCC1CNC3=Nc2sc4CCCCc4c2C(N3)=O)C
InChi:	InChI=1S/C17H24N4OS/c1-21-8-6-11(7-9-21)10-18-17-19-15(22)14-12-4-2-3-5-13(12)23-16(14)20-17/h11H,2-10H2,1H3,(H2,18,19,20,22)
Definition date:	2017-03-27
Last modified:	2017-05-05
Release date:	2017-05-10
Identifier:	2-{[(1-methylpiperidin-4-yl)methyl]amino}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

89D

89D
Name:	17-{[ethyl(dihydroxy)-lambda~4~-sulfanyl]amino}-11,13-difluoro-2-methyl-6,7,8,9-tetrahydrodibenzo[4,5:7,8][1,6]dioxacyclododecino[3,2-c]pyridin-3(2H)-one
Formula:	C24 H26 F2 N2 O5 S
SMILES:	c1c3c(c(cc1F)F)Oc4c(C2=CN(C(C=C2OCCCC3)=O)C)cc(cc4)NS(CC)(O)O
InChi:	InChI=1S/C24H26F2N2O5S/c1-3-34(30,31)27-17-7-8-21-18(12-17)19-14-28(2)23(29)13-22(19)32-9-5-4-6-15-10-16(25)11-20(26)24(15)33-21/h7-8,10-14,27,30-31H,3-6,9H2,1-2H3
Definition date:	2017-01-12
Last modified:	2017-05-05
Release date:	2017-05-10
Identifier:	17-{[ethyl(dihydroxy)-lambda~4~-sulfanyl]amino}-11,13-difluoro-2-methyl-6,7,8,9-tetrahydrodibenzo[4,5:7,8][1,6]dioxacyclododecino[3,2-c]pyridin-3(2H)-one

89G

89G
Name:	5-methoxy-2-methyl-6-(2-phenoxyphenyl)pyridazin-3(2H)-one
Formula:	C18 H16 N2 O3
SMILES:	c1cc(ccc1)Oc2c(cccc2)C=3C(=CC(N(C)N=3)=O)OC
InChi:	InChI=1S/C18H16N2O3/c1-20-17(21)12-16(22-2)18(19-20)14-10-6-7-11-15(14)23-13-8-4-3-5-9-13/h3-12H,1-2H3
Definition date:	2017-01-12
Last modified:	2017-05-05
Release date:	2017-05-10
Identifier:	5-methoxy-2-methyl-6-(2-phenoxyphenyl)pyridazin-3(2H)-one

8AF

8AF
Name:	[(2~{R},3~{S},5~{R})-5-[2-azanyl-8-(9~{H}-fluoren-3-ylamino)-6-oxidanylidene-3~{H}-purin-9-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphite
Formula:	C23 H23 N6 O6 P
SMILES:	NC1=NC(=O)c2nc(Nc3ccc4Cc5ccccc5c4c3)n([CH]6C[CH](O)[CH](COP(O)O)O6)c2N1
InChi:	InChI=1S/C23H23N6O6P/c24-22-27-20-19(21(31)28-22)26-23(29(20)18-9-16(30)17(35-18)10-34-36(32)33)25-13-6-5-12-7-11-3-1-2-4-14(11)15(12)8-13/h1-6,8,16-18,30,32-33H,7,9-10H2,(H,25,26)(H3,24,27,28,31)/t16-,17+,18+/m0/s1
Definition date:	2016-06-22
Last modified:	2017-05-05
Release date:	2017-05-10
Identifier:	[(2~{R},3~{S},5~{R})-5-[2-azanyl-8-(9~{H}-fluoren-3-ylamino)-6-oxidanylidene-3~{H}-purin-9-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphite

8DY

8DY
Name:	3-amino-6-(4-{[(2S)-1-(dimethylamino)propan-2-yl]sulfonyl}phenyl)-N-phenylpyrazine-2-carboxamide
Formula:	C22 H25 N5 O3 S
SMILES:	C(C)(CN(C)C)S(=O)(=O)c3ccc(c1cnc(c(n1)C(=O)Nc2ccccc2)N)cc3
InChi:	InChI=1S/C22H25N5O3S/c1-15(14-27(2)3)31(29,30)18-11-9-16(10-12-18)19-13-24-21(23)20(26-19)22(28)25-17-7-5-4-6-8-17/h4-13,15H,14H2,1-3H3,(H2,23,24)(H,25,28)/t15-/m0/s1
Definition date:	2017-01-26
Last modified:	2017-05-05
Release date:	2017-05-10
Identifier:	3-amino-6-(4-{[(2S)-1-(dimethylamino)propan-2-yl]sulfonyl}phenyl)-N-phenylpyrazine-2-carboxamide

8F2

8F2
Name:	(R)-4-(6,7-dihydroxy-1-phenyl-3,4-tetrahydroisoquinoline-1H-2-carbonyl)benzenesulfonamide
Formula:	C22 H20 N2 O5 S
SMILES:	N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCc3cc(O)c(O)cc3[CH]2c4ccccc4
InChi:	InChI=1S/C22H20N2O5S/c23-30(28,29)17-8-6-15(7-9-17)22(27)24-11-10-16-12-19(25)20(26)13-18(16)21(24)14-4-2-1-3-5-14/h1-9,12-13,21,25-26H,10-11H2,(H2,23,28,29)/t21-/m1/s1
Definition date:	2017-02-02
Last modified:	2017-05-05
Release date:	2017-05-10
Identifier:	4-[[(1~{R})-6,7-bis(oxidanyl)-1-phenyl-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]benzenesulfonamide

8F3

8F3
Name:	4-[[(1~{S})-6,7-bis(oxidanyl)-1-phenyl-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]benzenesulfonamide
Formula:	C22 H20 N2 O5 S
SMILES:	N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCc3cc(O)c(O)cc3[CH]2c4ccccc4
InChi:	InChI=1S/C22H20N2O5S/c23-30(28,29)17-8-6-15(7-9-17)22(27)24-11-10-16-12-19(25)20(26)13-18(16)21(24)14-4-2-1-3-5-14/h1-9,12-13,21,25-26H,10-11H2,(H2,23,28,29)/t21-/m0/s1
Definition date:	2017-02-02
Last modified:	2017-05-05
Release date:	2017-05-10
Identifier:	4-[[(1~{S})-6,7-bis(oxidanyl)-1-phenyl-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]benzenesulfonamide

8FP

8FP
Name:	N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide
Formula:	C37 H44 N4 O6 S2
SMILES:	c5(ccc(S(=O)(N(CC(C)C)CC(O)C(NC(=O)c1cccc(c1)C(=O)N2CCCC2c3scc(n3)C)Cc4ccccc4)=O)cc5)OC
InChi:	InChI=1S/C37H44N4O6S2/c1-25(2)22-40(49(45,46)31-17-15-30(47-4)16-18-31)23-34(42)32(20-27-10-6-5-7-11-27)39-35(43)28-12-8-13-29(21-28)37(44)41-19-9-14-33(41)36-38-26(3)24-48-36/h5-8,10-13,15-18,21,24-25,32-34,42H,9,14,19-20,22-23H2,1-4H3,(H,39,43)/t32-,33+,34+/m0/s1
Definition date:	2017-02-02
Last modified:	2017-05-05
Release date:	2017-05-10
Identifier:	N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-3-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzamide

8HD

8HD
Name:	N~3~-{(2S,3R)-3-hydroxy-4-[{[4-(hydroxymethyl)phenyl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}-N~1~-methyl-N~1~-[(4-methyl-1,3-oxazol-2-yl)methyl]benzene-1,3-dicarboxamide
Formula:	C35 H42 N4 O7 S
SMILES:	c4(ccc(S(=O)(N(CC(C)C)CC(O)C(NC(=O)c1cccc(c1)C(=O)N(C)Cc2nc(co2)C)Cc3ccccc3)=O)cc4)CO
InChi:	InChI=1S/C35H42N4O7S/c1-24(2)19-39(47(44,45)30-15-13-27(22-40)14-16-30)20-32(41)31(17-26-9-6-5-7-10-26)37-34(42)28-11-8-12-29(18-28)35(43)38(4)21-33-36-25(3)23-46-33/h5-16,18,23-24,31-32,40-41H,17,19-22H2,1-4H3,(H,37,42)/t31-,32+/m0/s1
Definition date:	2017-02-06
Last modified:	2017-05-05
Release date:	2017-05-10
Identifier:	N~3~-{(2S,3R)-3-hydroxy-4-[{[4-(hydroxymethyl)phenyl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}-N~1~-methyl-N~1~-[(4-methyl-1,3-oxazol-2-yl)methyl]benzene-1,3-dicarboxamide

96Y

96Y
Name:	1-{6-[(3R)-4,4-difluoropiperidin-3-yl]pyridin-2-yl}-6-(6-methylpyrazin-2-yl)-1H-pyrazolo[4,3-c]pyridine
Formula:	C21 H19 F2 N7
SMILES:	c2c1n(ncc1cnc2c3nc(C)cnc3)c5cccc(C4C(CCNC4)(F)F)n5
InChi:	InChI=1S/C21H19F2N7/c1-13-8-25-12-18(28-13)17-7-19-14(9-26-17)10-27-30(19)20-4-2-3-16(29-20)15-11-24-6-5-21(15,22)23/h2-4,7-10,12,15,24H,5-6,11H2,1H3/t15-/m1/s1
Definition date:	2017-04-04
Last modified:	2017-05-05
Release date:	2017-05-10
Identifier:	1-{6-[(3R)-4,4-difluoropiperidin-3-yl]pyridin-2-yl}-6-(6-methylpyrazin-2-yl)-1H-pyrazolo[4,3-c]pyridine

6TW

6TW
Name:	[(2~{R},3~{S},5~{R})-5-[2-[(3-acetamidonaphthalen-2-yl)amino]-6-oxidanylidene-1~{H}-purin-9-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphite
Formula:	C22 H23 N6 O7 P
SMILES:	CC(=O)Nc1cc2ccccc2cc1NC3=Nc4n(cnc4C(=O)N3)[CH]5C[CH](O)[CH](COP(O)O)O5
InChi:	InChI=1S/C22H23N6O7P/c1-11(29)24-14-6-12-4-2-3-5-13(12)7-15(14)25-22-26-20-19(21(31)27-22)23-10-28(20)18-8-16(30)17(35-18)9-34-36(32)33/h2-7,10,16-18,30,32-33H,8-9H2,1H3,(H,24,29)(H2,25,26,27,31)/t16-,17+,18+/m0/s1
Definition date:	2016-06-22
Last modified:	2017-05-05
Release date:	2017-05-10
Identifier:	[(2~{R},3~{S},5~{R})-5-[2-[(3-acetamidonaphthalen-2-yl)amino]-6-oxidanylidene-1~{H}-purin-9-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphite

4I8

4I8
Name:	methyl 2-oxidanylidene-3~{H}-1,3-benzoxazole-6-carboxylate
Formula:	C9 H7 N O4
SMILES:	COC(=O)c1ccc2NC(=O)Oc2c1
InChi:	InChI=1S/C9H7NO4/c1-13-8(11)5-2-3-6-7(4-5)14-9(12)10-6/h2-4H,1H3,(H,10,12)
Definition date:	2016-12-20
Last modified:	2017-05-05
Release date:	2017-05-10
Identifier:	methyl 2-oxidanylidene-3~{H}-1,3-benzoxazole-6-carboxylate

YVR

YVR
Name:	gamma-Valerolactone
Formula:	C5 H8 O2
SMILES:	C[CH]1CCC(=O)O1
InChi:	InChI=1S/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3/t4-/m0/s1
Definition date:	2016-12-03
Last modified:	2017-04-28
Release date:	2017-05-03
Identifier:	(5~{S})-5-methyloxolan-2-one

76P

76P
Name:	~{N},~{N}-dimethyl-4-(6-nitroquinazolin-4-yl)oxy-cyclohexan-1-amine
Formula:	C16 H20 N4 O3
SMILES:	CN(C)[CH]1CC[CH](CC1)Oc2ncnc3ccc(cc23)[N+]([O-])=O
InChi:	InChI=1S/C16H20N4O3/c1-19(2)11-3-6-13(7-4-11)23-16-14-9-12(20(21)22)5-8-15(14)17-10-18-16/h5,8-11,13H,3-4,6-7H2,1-2H3/t11-,13-
Definition date:	2016-09-07
Last modified:	2017-04-28
Release date:	2017-05-03
Identifier:	~{N},~{N}-dimethyl-4-(6-nitroquinazolin-4-yl)oxy-cyclohexan-1-amine

76Q

76Q
Name:	5-[3-(3,5-dimethylphenyl)-4-[4-(methylamino)butyl]quinolin-6-yl]pyridin-3-ol
Formula:	C27 H29 N3 O
SMILES:	CNCCCCc1c(cnc2ccc(cc12)c3cncc(O)c3)c4cc(C)cc(C)c4
InChi:	InChI=1S/C27H29N3O/c1-18-10-19(2)12-21(11-18)26-17-30-27-8-7-20(22-13-23(31)16-29-15-22)14-25(27)24(26)6-4-5-9-28-3/h7-8,10-17,28,31H,4-6,9H2,1-3H3
Definition date:	2016-09-07
Last modified:	2017-04-28
Release date:	2017-05-03
Identifier:	5-[3-(3,5-dimethylphenyl)-4-[4-(methylamino)butyl]quinolin-6-yl]pyridin-3-ol

7GW

7GW
Name:	(2~{R},3~{R},4~{S},5~{S})-2-[bis(oxidanyl)methyl]-5-(hydroxymethyl)oxolane-3,4-diol
Formula:	C6 H12 O6
SMILES:	OC[CH]1O[CH](C(O)O)[CH](O)[CH]1O
InChi:	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(12-2)6(10)11/h2-11H,1H2/t2-,3+,4+,5+/m0/s1
Definition date:	2016-10-24
Last modified:	2017-04-28
Release date:	2017-05-03
Identifier:	(2~{R},3~{R},4~{S},5~{S})-2-[bis(oxidanyl)methyl]-5-(hydroxymethyl)oxolane-3,4-diol

7WV

7WV
Name:	2-bromobenzoic acid
Formula:	C7 H5 Br O2
SMILES:	c1ccc(c(c1)C(O)=O)Br
InChi:	InChI=1S/C7H5BrO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)
Definition date:	2016-12-09
Last modified:	2017-04-28
Release date:	2017-05-03
Identifier:	2-bromobenzoic acid

M4R

M4R
Name:	3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
Formula:	C22 H24 N4 O
SMILES:	N#Cc1cc(CC(NC)C)cc(c1)OCc2cc3c(cc2)c(cc(N)n3)C
InChi:	InChI=1S/C22H24N4O/c1-14-6-22(24)26-21-11-16(4-5-20(14)21)13-27-19-9-17(7-15(2)25-3)8-18(10-19)12-23/h4-6,8-11,15,25H,7,13H2,1-3H3,(H2,24,26)/t15-/m1/s1
Definition date:	2017-02-02
Last modified:	2017-04-28
Release date:	2017-05-03
Identifier:	3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile

7M8

7M8
Name:	6-(3-oxidanylpropyl)-2-(1,3,6-trimethyl-2-oxidanylidene-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
Formula:	C25 H23 N3 O4
SMILES:	CN1C(=O)N(C)c2cc(N3C(=O)c4cccc5c(CCCO)ccc(C3=O)c45)c(C)cc12
InChi:	InChI=1S/C25H23N3O4/c1-14-12-20-21(27(3)25(32)26(20)2)13-19(14)28-23(30)17-8-4-7-16-15(6-5-11-29)9-10-18(22(16)17)24(28)31/h4,7-10,12-13,29H,5-6,11H2,1-3H3
Definition date:	2016-11-20
Last modified:	2017-04-28
Release date:	2017-05-03
Identifier:	6-(3-oxidanylpropyl)-2-(1,3,6-trimethyl-2-oxidanylidene-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione

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