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7OP

7OP
Name:	[(5S)-3,3-difluoro-5-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl](4-fluorophenyl)methanone
Formula:	C18 H16 F3 N5 O
SMILES:	n2c1ncnn1c(cc2C)C4CC(F)(CN(C(c3ccc(cc3)F)=O)C4)F
InChi:	InChI=1S/C18H16F3N5O/c1-11-6-15(26-17(24-11)22-10-23-26)13-7-18(20,21)9-25(8-13)16(27)12-2-4-14(19)5-3-12/h2-6,10,13H,7-9H2,1H3/t13-/m0/s1
Definition date:	2016-11-25
Last modified:	2017-02-17
Release date:	2017-02-22
Identifier:	[(5S)-3,3-difluoro-5-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl](4-fluorophenyl)methanone

7OV

7OV
Name:	[(5S)-3,3-difluoro-5-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl](4-fluoro-3-iodophenyl)methanone
Formula:	C18 H15 F3 I N5 O
SMILES:	n4c1ncnn1c(C3CC(F)(CN(C(c2cc(c(F)cc2)I)=O)C3)F)cc4C
InChi:	InChI=1S/C18H15F3IN5O/c1-10-4-15(27-17(25-10)23-9-24-27)12-6-18(20,21)8-26(7-12)16(28)11-2-3-13(19)14(22)5-11/h2-5,9,12H,6-8H2,1H3/t12-/m0/s1
Definition date:	2016-11-28
Last modified:	2017-02-17
Release date:	2017-02-22
Identifier:	[(5S)-3,3-difluoro-5-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl](4-fluoro-3-iodophenyl)methanone

7OY

7OY
Name:	(3-chloro-4-fluorophenyl)[(5S)-3,3-difluoro-5-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
Formula:	C18 H15 Cl F3 N5 O
SMILES:	n2c1ncnn1c(cc2C)C4CC(F)(CN(C(c3cc(Cl)c(cc3)F)=O)C4)F
InChi:	InChI=1S/C18H15ClF3N5O/c1-10-4-15(27-17(25-10)23-9-24-27)12-6-18(21,22)8-26(7-12)16(28)11-2-3-14(20)13(19)5-11/h2-5,9,12H,6-8H2,1H3/t12-/m0/s1
Definition date:	2016-11-28
Last modified:	2017-02-17
Release date:	2017-02-22
Identifier:	(3-chloro-4-fluorophenyl)[(5S)-3,3-difluoro-5-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone

7P4

7P4
Name:	[(5S)-3,3-difluoro-5-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl](3,4-difluorophenyl)methanone
Formula:	C18 H15 F4 N5 O
SMILES:	n2c1ncnn1c(cc2C)C4CC(F)(CN(C(c3cc(F)c(cc3)F)=O)C4)F
InChi:	InChI=1S/C18H15F4N5O/c1-10-4-15(27-17(25-10)23-9-24-27)12-6-18(21,22)8-26(7-12)16(28)11-2-3-13(19)14(20)5-11/h2-5,9,12H,6-8H2,1H3/t12-/m0/s1
Definition date:	2016-11-28
Last modified:	2017-02-17
Release date:	2017-02-22
Identifier:	[(5S)-3,3-difluoro-5-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl](3,4-difluorophenyl)methanone

86M

86M
Name:	5-[(imidazo[1,2-a]pyridin-8-yl)methoxy]-2-methoxypyridine-4-carbaldehyde
Formula:	C15 H13 N3 O3
SMILES:	c2cn3ccnc3c(COc1cnc(OC)cc1C=O)c2
InChi:	InChI=1S/C15H13N3O3/c1-20-14-7-12(9-19)13(8-17-14)21-10-11-3-2-5-18-6-4-16-15(11)18/h2-9H,10H2,1H3
Definition date:	2017-01-09
Last modified:	2017-02-17
Release date:	2017-02-22
Identifier:	5-[(imidazo[1,2-a]pyridin-8-yl)methoxy]-2-methoxypyridine-4-carbaldehyde

I73

I73
Name:	(3S,4S)-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
Formula:	C22 H30 N6 O
SMILES:	n2c(cc(NCc1ccccc1)n3ncc(c23)C(C)C)NCC4CCNCC4O
InChi:	InChI=1S/C22H30N6O/c1-15(2)18-13-26-28-21(25-11-16-6-4-3-5-7-16)10-20(27-22(18)28)24-12-17-8-9-23-14-19(17)29/h3-7,10,13,15,17,19,23,25,29H,8-9,11-12,14H2,1-2H3,(H,24,27)/t17-,19+/m0/s1
Definition date:	2014-02-28
Last modified:	2017-02-03
Release date:	2017-02-08
Identifier:	(3S,4S)-4-({[7-(benzylamino)-3-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino}methyl)piperidin-3-ol

I74

I74
Name:	(3R,4R)-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
Formula:	C22 H30 N6 O
SMILES:	n2c(cc(NCc1ccccc1)n3ncc(c23)C(C)C)NCC4CCNCC4O
InChi:	InChI=1S/C22H30N6O/c1-15(2)18-13-26-28-21(25-11-16-6-4-3-5-7-16)10-20(27-22(18)28)24-12-17-8-9-23-14-19(17)29/h3-7,10,13,15,17,19,23,25,29H,8-9,11-12,14H2,1-2H3,(H,24,27)/t17-,19+/m1/s1
Definition date:	2014-02-28
Last modified:	2017-02-03
Release date:	2017-02-08
Identifier:	(3R,4R)-4-({[7-(benzylamino)-3-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino}methyl)piperidin-3-ol

7W4

7W4
Name:	2-methylimidazo[1,2-a]pyridin-3-amine
Formula:	C8 H9 N3
SMILES:	Cc1c(n2c(n1)cccc2)N
InChi:	InChI=1S/C8H9N3/c1-6-8(9)11-5-3-2-4-7(11)10-6/h2-5H,9H2,1H3
Definition date:	2016-12-08
Last modified:	2017-01-26
Release date:	2017-02-01
Identifier:	2-methylimidazo[1,2-a]pyridin-3-amine

86J

86J
Name:	6-fluoro-2-methylimidazo[1,2-a]pyridin-3-amine
Formula:	C8 H8 F N3
SMILES:	c1(n2c(nc1C)ccc(F)c2)N
InChi:	InChI=1S/C8H8FN3/c1-5-8(10)12-4-6(9)2-3-7(12)11-5/h2-4H,10H2,1H3
Definition date:	2017-01-09
Last modified:	2017-01-26
Release date:	2017-02-01
Identifier:	6-fluoro-2-methylimidazo[1,2-a]pyridin-3-amine

64Q

64Q
Name:	7-methyl-N-(o-tolyl)-[1,2,4]triazolo[4,3-a]pyrimidin-5-amine
Formula:	C13 H13 N5
SMILES:	c3c(c(Nc1cc(C)nc2n1cnn2)ccc3)C
InChi:	InChI=1S/C13H13N5/c1-9-5-3-4-6-11(9)16-12-7-10(2)15-13-17-14-8-18(12)13/h3-8,16H,1-2H3
Definition date:	2016-01-26
Last modified:	2017-01-20
Release date:	2017-01-25
Identifier:	7-methyl-N-(2-methylphenyl)[1,2,4]triazolo[4,3-a]pyrimidin-5-amine

LQA

LQA
Name:	4-azanylidene-2-(3-methoxy-4-propan-2-yloxy-phenyl)-6,7-dihydro-[1,3]benzodioxolo[6,5-a]quinolizine-3-carbonitrile
Formula:	C25 H23 N3 O4
SMILES:	COc1cc(ccc1OC(C)C)C2=C(C#N)C(=N)N3CCc4cc5OCOc5cc4C3=C2
InChi:	InChI=1S/C25H23N3O4/c1-14(2)32-21-5-4-15(8-22(21)29-3)17-10-20-18-11-24-23(30-13-31-24)9-16(18)6-7-28(20)25(27)19(17)12-26/h4-5,8-11,14,27H,6-7,13H2,1-3H3/b27-25-
Definition date:	2016-10-17
Last modified:	2017-01-20
Release date:	2017-01-25
Identifier:	4-azanylidene-2-(3-methoxy-4-propan-2-yloxy-phenyl)-6,7-dihydro-[1,3]benzodioxolo[6,5-a]quinolizine-3-carbonitrile

LQE

LQE
Name:	(3R,4aS,10aS)-6-methoxy-3-[(3-methoxyphenyl)methyl]-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline
Formula:	C23 H29 N O2
SMILES:	COc1cccc(C[CH]2C[CH]3Cc4c(C[CH]3N(C)C2)cccc4OC)c1
InChi:	InChI=1S/C23H29NO2/c1-24-15-17(10-16-6-4-8-20(12-16)25-2)11-19-13-21-18(14-22(19)24)7-5-9-23(21)26-3/h4-9,12,17,19,22H,10-11,13-15H2,1-3H3/t17-,19-,22-/m0/s1
Definition date:	2016-10-17
Last modified:	2017-01-20
Release date:	2017-01-25
Identifier:	(3~{R},4~{a}~{S},10~{a}~{S})-6-methoxy-3-[(3-methoxyphenyl)methyl]-1-methyl-3,4,4~{a},5,10,10~{a}-hexahydro-2~{H}-benzo[g]quinoline

LQF

LQF
Name:	5-(furan-2-ylmethylamino)-9-(phenylmethyl)-8,10-dihydro-7H-[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile
Formula:	C22 H20 N6 O
SMILES:	N#Cc1c2CCN(Cc3ccccc3)Cc2c4nncn4c1NCc5occc5
InChi:	InChI=1S/C22H20N6O/c23-11-19-18-8-9-27(13-16-5-2-1-3-6-16)14-20(18)22-26-25-15-28(22)21(19)24-12-17-7-4-10-29-17/h1-7,10,15,24H,8-9,12-14H2
Definition date:	2016-10-17
Last modified:	2017-01-20
Release date:	2017-01-25
Identifier:	5-(furan-2-ylmethylamino)-9-(phenylmethyl)-8,10-dihydro-7~{H}-[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile

LQG

LQG
Name:	5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
Formula:	C12 H9 N5 O
SMILES:	N#Cc1ccc2nncn2c1NCc3occc3
InChi:	InChI=1S/C12H9N5O/c13-6-9-3-4-11-16-15-8-17(11)12(9)14-7-10-2-1-5-18-10/h1-5,8,14H,7H2
Definition date:	2016-10-17
Last modified:	2017-01-20
Release date:	2017-01-25
Identifier:	5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile

LQH

LQH
Name:	5-(2-fluorophenyl)-2,3-dihydroimidazo[2,1-a]isoquinoline
Formula:	C17 H13 F N2
SMILES:	Fc1ccccc1C2=Cc3ccccc3C4=NCCN24
InChi:	InChI=1S/C17H13FN2/c18-15-8-4-3-7-14(15)16-11-12-5-1-2-6-13(12)17-19-9-10-20(16)17/h1-8,11H,9-10H2
Definition date:	2016-10-17
Last modified:	2017-01-20
Release date:	2017-01-25
Identifier:	5-(2-fluorophenyl)-2,3-dihydroimidazo[2,1-a]isoquinoline

6ZK

6ZK
Name:	4-[4-[3-bromanyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide
Formula:	C25 H19 Br N6 O
SMILES:	NC(=O)c1ccc(cc1)c2ccc(cc2)c3cc(NCc4cccnc4)n5ncc(Br)c5n3
InChi:	InChI=1S/C25H19BrN6O/c26-21-15-30-32-23(29-14-16-2-1-11-28-13-16)12-22(31-25(21)32)19-7-3-17(4-8-19)18-5-9-20(10-6-18)24(27)33/h1-13,15,29H,14H2,(H2,27,33)
Definition date:	2016-08-01
Last modified:	2017-01-20
Release date:	2017-01-25
Identifier:	4-[4-[3-bromanyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide

XNP

XNP
Name:	Tricyclic NADPH
Formula:	C21 H30 N7 O17 P3
SMILES:	NC(=O)C1=CN2[CH](CC1)O[CH]3[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O[P](O)(O)=O)[CH]4O)n5cnc6c(N)ncnc56)O[CH]23
InChi:	InChI=1S/C21H30N7O17P3/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(44-46(32,33)34)14(30)10(42-21)5-40-48(37,38)45-47(35,36)39-4-9-13(29)15-20(41-9)27-3-8(18(23)31)1-2-11(27)43-15/h3,6-7,9-11,13-16,20-21,29-30H,1-2,4-5H2,(H2,23,31)(H,35,36)(H,37,38)(H2,22,24,25)(H2,32,33,34)/t9-,10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
Definition date:	2016-01-07
Last modified:	2017-01-13
Release date:	2017-01-18
Identifier:	[[(2~{R},3~{R},3~{a}~{R},4~{a}~{R},9~{a}~{R})-7-aminocarbonyl-3-oxidanyl-3,3~{a},4~{a},5,6,9~{a}-hexahydro-2~{H}-furo[1,2][1,3]oxazolo[3,4-~{a}]pyridin-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate

6AK

6AK
Name:	4-{8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}-1-methyl-1H-indole-6-carboxylic acid
Formula:	C39 H39 Cl2 N5 O4
SMILES:	C1CCN(C(c4n1c3c(c2c(n(C)nc2C)C)c(Cl)ccc3c4CCCOc5cc(c(c(c5)C)Cl)C)=O)c6cc(cc7c6ccn7C)C(O)=O
InChi:	InChI=1S/C39H39Cl2N5O4/c1-21-17-26(18-22(2)35(21)41)50-16-7-9-27-28-10-11-30(40)34(33-23(3)42-44(6)24(33)4)36(28)46-14-8-13-45(38(47)37(27)46)32-20-25(39(48)49)19-31-29(32)12-15-43(31)5/h10-12,15,17-20H,7-9,13-14,16H2,1-6H3,(H,48,49)
Definition date:	2016-02-26
Last modified:	2017-01-13
Release date:	2017-01-18
Identifier:	4-{8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}-1-methyl-1H-indole-6-carboxylic acid

6WM

6WM
Name:	(8~{R},9~{S},13~{S},14~{S},16~{R},17~{S})-13-methyl-16-(phenylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
Formula:	C25 H30 O2
SMILES:	C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1C[CH](Cc5ccccc5)[CH]2O
InChi:	InChI=1S/C25H30O2/c1-25-12-11-21-20-10-8-19(26)14-17(20)7-9-22(21)23(25)15-18(24(25)27)13-16-5-3-2-4-6-16/h2-6,8,10,14,18,21-24,26-27H,7,9,11-13,15H2,1H3/t18-,21+,22+,23-,24-,25-/m0/s1
Definition date:	2016-07-11
Last modified:	2017-01-13
Release date:	2017-01-18
Identifier:	(8~{R},9~{S},13~{S},14~{S},16~{R},17~{S})-13-methyl-16-(phenylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

6WR

6WR
Name:	(1~{S},3~{a}~{R},7~{a}~{S})-5-(2-chloranyl-4-oxidanyl-phenyl)-2,3,3~{a},4,7,7~{a}-hexahydro-1~{H}-inden-1-ol
Formula:	C15 H17 Cl O2
SMILES:	O[CH]1CC[CH]2CC(=CC[CH]12)c3ccc(O)cc3Cl
InChi:	InChI=1S/C15H17ClO2/c16-14-8-11(17)3-5-12(14)9-1-4-13-10(7-9)2-6-15(13)18/h1,3,5,8,10,13,15,17-18H,2,4,6-7H2/t10-,13+,15+/m1/s1
Definition date:	2016-07-11
Last modified:	2017-01-13
Release date:	2017-01-18
Identifier:	(1~{S},3~{a}~{R},7~{a}~{S})-5-(2-chloranyl-4-oxidanyl-phenyl)-2,3,3~{a},4,7,7~{a}-hexahydro-1~{H}-inden-1-ol

6WU

6WU
Name:	(1~{S},3~{a}~{R},7~{a}~{S})-5-[2,5-bis(fluoranyl)-4-oxidanyl-phenyl]-7~{a}-methyl-1,2,3,3~{a},4,7-hexahydroinden-1-ol
Formula:	C16 H18 F2 O2
SMILES:	C[C]12CC=C(C[CH]1CC[CH]2O)c3cc(F)c(O)cc3F
InChi:	InChI=1S/C16H18F2O2/c1-16-5-4-9(6-10(16)2-3-15(16)20)11-7-13(18)14(19)8-12(11)17/h4,7-8,10,15,19-20H,2-3,5-6H2,1H3/t10-,15+,16+/m1/s1
Definition date:	2016-07-11
Last modified:	2017-01-13
Release date:	2017-01-18
Identifier:	(1~{S},3~{a}~{R},7~{a}~{S})-5-[2,5-bis(fluoranyl)-4-oxidanyl-phenyl]-7~{a}-methyl-1,2,3,3~{a},4,7-hexahydroinden-1-ol

6WV

6WV
Name:	(8~{R},9~{S},13~{S},14~{S},17~{S})-13-methyl-17-phenylazanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
Formula:	C24 H29 N O
SMILES:	C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC[CH]2Nc5ccccc5
InChi:	InChI=1S/C24H29NO/c1-24-14-13-20-19-10-8-18(26)15-16(19)7-9-21(20)22(24)11-12-23(24)25-17-5-3-2-4-6-17/h2-6,8,10,15,20-23,25-26H,7,9,11-14H2,1H3/t20-,21-,22+,23+,24+/m1/s1
Definition date:	2016-07-11
Last modified:	2017-01-13
Release date:	2017-01-18
Identifier:	(8~{R},9~{S},13~{S},14~{S},17~{S})-13-methyl-17-phenylazanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

6WW

6WW
Name:	(8~{R},9~{S},13~{S},14~{S},17~{S})-13-methyl-17-[methyl(phenyl)amino]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
Formula:	C25 H31 N O
SMILES:	CN([CH]1CC[CH]2[CH]3CCc4cc(O)ccc4[CH]3CC[C]12C)c5ccccc5
InChi:	InChI=1S/C25H31NO/c1-25-15-14-21-20-11-9-19(27)16-17(20)8-10-22(21)23(25)12-13-24(25)26(2)18-6-4-3-5-7-18/h3-7,9,11,16,21-24,27H,8,10,12-15H2,1-2H3/t21-,22-,23+,24+,25+/m1/s1
Definition date:	2016-07-11
Last modified:	2017-01-13
Release date:	2017-01-18
Identifier:	(8~{R},9~{S},13~{S},14~{S},17~{S})-13-methyl-17-[methyl(phenyl)amino]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

7C6

7C6
Name:	(3S,3aS,9bS)-2-[(2H-1,3-benzodioxol-5-yl)sulfonyl]-3,5-dimethyl-1,2,3,3a,5,9b-hexahydro-4H-pyrrolo[3,4-c][1,6]naphthyridin-4-one
Formula:	C19 H19 N3 O5 S
SMILES:	CC3C2C(N(C)c1ccncc1C2CN3S(c4ccc5c(c4)OCO5)(=O)=O)=O
InChi:	InChI=1S/C19H19N3O5S/c1-11-18-14(13-8-20-6-5-15(13)21(2)19(18)23)9-22(11)28(24,25)12-3-4-16-17(7-12)27-10-26-16/h3-8,11,14,18H,9-10H2,1-2H3/t11-,14+,18+/m0/s1
Definition date:	2016-10-03
Last modified:	2017-01-13
Release date:	2017-01-18
Identifier:	(3S,3aS,9bS)-2-[(2H-1,3-benzodioxol-5-yl)sulfonyl]-3,5-dimethyl-1,2,3,3a,5,9b-hexahydro-4H-pyrrolo[3,4-c][1,6]naphthyridin-4-one

7EE

7EE
Name:	(14beta,17alpha)-21-(4-aminophenyl)-19-norpregna-1(10),2,4-trien-20-yne-3,17-diol
Formula:	C26 H29 N O2
SMILES:	c4c(cc3CCC5C1C(C)(C(CC1)(C#Cc2ccc(N)cc2)O)CCC5c3c4)O
InChi:	InChI=1S/C26H29NO2/c1-25-13-11-22-21-9-7-20(28)16-18(21)4-8-23(22)24(25)12-15-26(25,29)14-10-17-2-5-19(27)6-3-17/h2-3,5-7,9,16,22-24,28-29H,4,8,11-13,15,27H2,1H3/t22-,23-,24+,25+,26+/m1/s1
Definition date:	2016-10-14
Last modified:	2017-01-13
Release date:	2017-01-18
Identifier:	(14beta,17alpha)-21-(4-aminophenyl)-19-norpregna-1(10),2,4-trien-20-yne-3,17-diol

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