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7L6

7L6
Name:	6,7-dimethoxy-N-(1-methylpiperidin-4-yl)-2-(morpholin-4-yl)quinazolin-4-amine
Formula:	C20 H29 N5 O3
SMILES:	c12nc(nc(c1cc(c(c2)OC)OC)NC3CCN(CC3)C)N4CCOCC4
InChi:	InChI=1S/C20H29N5O3/c1-24-6-4-14(5-7-24)21-19-15-12-17(26-2)18(27-3)13-16(15)22-20(23-19)25-8-10-28-11-9-25/h12-14H,4-11H2,1-3H3,(H,21,22,23)
Definition date:	2016-11-08
Last modified:	2017-02-17
Release date:	2017-02-22
Identifier:	6,7-dimethoxy-N-(1-methylpiperidin-4-yl)-2-(morpholin-4-yl)quinazolin-4-amine

YN4

YN4
Name:	ETHYL 4-[(2-CYANOETHYL)SULFANYL]-6-{[6-(PIPERAZIN-1-YL)
Formula:	C25 H27 N5 O3 S
SMILES:	CCOC(=O)c1cnc2ccc(OCc3ccc(nc3)N4CCNCC4)cc2c1SCCC#N
InChi:	InChI=1S/C25H27N5O3S/c1-2-32-25(31)21-16-28-22-6-5-19(14-20(22)24(21)34-13-3-8-26)33-17-18-4-7-23(29-15-18)30-11-9-27-10-12-30/h4-7,14-16,27H,2-3,9-13,17H2,1H3
Definition date:	2016-04-06
Last modified:	2017-02-10
Release date:	2017-02-15
Identifier:	ethyl 4-(2-cyanoethylsulfanyl)-6-[(6-piperazin-1-ylpyridin-3-yl)methoxy]quinoline-3-carboxylate

U53

U53
Name:	ethyl 4-(2-cyanoethylsulfanyl)-6-methoxy-quinoline-3-carboxylate
Formula:	C16 H16 N2 O3 S
SMILES:	CCOC(=O)c1cnc2ccc(OC)cc2c1SCCC#N
InChi:	InChI=1S/C16H16N2O3S/c1-3-21-16(19)13-10-18-14-6-5-11(20-2)9-12(14)15(13)22-8-4-7-17/h5-6,9-10H,3-4,8H2,1-2H3
Definition date:	2016-04-06
Last modified:	2017-02-10
Release date:	2017-02-15
Identifier:	ethyl 4-(2-cyanoethylsulfanyl)-6-methoxy-quinoline-3-carboxylate

E7T

E7T
Name:	5-[[(1S,2R,4R)-4-ethyl-6,7-bis(fluoranyl)-2,5-bis(oxidanyl)-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one
Formula:	C22 H19 F5 N2 O3
SMILES:	CC[CH]1C[C](O)([CH](Nc2cccc3NC(=O)C=Cc23)c4cc(F)c(F)c(O)c14)C(F)(F)F
InChi:	InChI=1S/C22H19F5N2O3/c1-2-10-9-21(32,22(25,26)27)20(12-8-13(23)18(24)19(31)17(10)12)29-15-5-3-4-14-11(15)6-7-16(30)28-14/h3-8,10,20,29,31-32H,2,9H2,1H3,(H,28,30)/t10-,20+,21-/m1/s1
Definition date:	2016-04-27
Last modified:	2017-02-10
Release date:	2017-02-15
Identifier:	5-[[(1S,2R,4R)-4-ethyl-6,7-bis(fluoranyl)-2,5-bis(oxidanyl)-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one

QBY

QBY
Name:	6-(BENZYLOXY)-4-(ETHYLSULFANYL)-3-[(MORPHOLIN-4-YL)
Formula:	C23 H24 N2 O3 S
SMILES:	CCSc1c(cnc2ccc(OCc3ccccc3)cc12)C(=O)N4CCOCC4
InChi:	InChI=1S/C23H24N2O3S/c1-2-29-22-19-14-18(28-16-17-6-4-3-5-7-17)8-9-21(19)24-15-20(22)23(26)25-10-12-27-13-11-25/h3-9,14-15H,2,10-13,16H2,1H3
Definition date:	2016-04-06
Last modified:	2017-02-10
Release date:	2017-02-15
Identifier:	(4-ethylsulfanyl-6-phenylmethoxy-quinolin-3-yl)-morpholin-4-yl-methanone

N48

N48
Name:	4-cyano-N-(7-methoxy-1,4-dimethyl-2-oxo-1,2-dihydroquinolin-6-yl)benzene-1-sulfonamide
Formula:	C19 H17 N3 O4 S
SMILES:	O=C1C=C(C)c2c(N1C)cc(c(c2)NS(=O)(=O)c3ccc(cc3)C#N)OC
InChi:	InChI=1S/C19H17N3O4S/c1-12-8-19(23)22(2)17-10-18(26-3)16(9-15(12)17)21-27(24,25)14-6-4-13(11-20)5-7-14/h4-10,21H,1-3H3
Definition date:	2016-08-30
Last modified:	2017-02-03
Release date:	2017-02-08
Identifier:	4-cyano-N-(7-methoxy-1,4-dimethyl-2-oxo-1,2-dihydroquinolin-6-yl)benzene-1-sulfonamide

82V

82V
Name:	3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(morpholin-4-yl)-7H-thieno[3,2-b]pyran-7-one
Formula:	C19 H17 N O5 S
SMILES:	C1COCCN1C2=CC(c3c(O2)c(cs3)c5ccc4OCCOc4c5)=O
InChi:	InChI=1S/C19H17NO5S/c21-14-10-17(20-3-5-22-6-4-20)25-18-13(11-26-19(14)18)12-1-2-15-16(9-12)24-8-7-23-15/h1-2,9-11H,3-8H2
Definition date:	2016-12-20
Last modified:	2017-02-03
Release date:	2017-02-08
Identifier:	3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(morpholin-4-yl)-7H-thieno[3,2-b]pyran-7-one

82Y

82Y
Name:	N-hydroxy-4-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]benzamide
Formula:	C18 H16 N2 O5 S
SMILES:	c1cc(ccc1C(NO)=O)c2c3c(sc2)C(C=C(O3)N4CCOCC4)=O
InChi:	InChI=1S/C18H16N2O5S/c21-14-9-15(20-5-7-24-8-6-20)25-16-13(10-26-17(14)16)11-1-3-12(4-2-11)18(22)19-23/h1-4,9-10,23H,5-8H2,(H,19,22)
Definition date:	2016-12-20
Last modified:	2017-02-03
Release date:	2017-02-08
Identifier:	N-hydroxy-4-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]benzamide

837

837
Name:	ethyl 4-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]benzoate
Formula:	C20 H19 N O5 S
SMILES:	c1cc(C(OCC)=O)ccc1c2csc4c2OC(N3CCOCC3)=CC4=O
InChi:	InChI=1S/C20H19NO5S/c1-2-25-20(23)14-5-3-13(4-6-14)15-12-27-19-16(22)11-17(26-18(15)19)21-7-9-24-10-8-21/h3-6,11-12H,2,7-10H2,1H3
Definition date:	2016-12-20
Last modified:	2017-02-03
Release date:	2017-02-08
Identifier:	ethyl 4-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]benzoate

T7X

T7X
Name:	Phosphatidylinositol
Formula:	C47 H83 O13 P
SMILES:	C1(C(C(C(C(C1O)O)O)O)O)OP(OCC(OC(CCCC=[C@H]CC=[C@H]C[C@H]=CCC=CCCCCC)=O)COC(=O)CCCCCCCCCCCCCCCCC)(O)=O
InChi:	InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,39,42-47,50-54H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,55,56)/b13-11+,19-17+,24-22-,30-28-/t39-,42-,43-,44+,45-,46-,47-/m1/s1
Definition date:	2016-02-02
Last modified:	2017-01-26
Release date:	2017-02-01
Identifier:	(2R)-1-{[(R)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl (5Z,8Z,11E,14E)-icosa-5,8,11,14-tetraenoate

66L

66L
Name:	N-[3-fluoro-4-({7-[2-(morpholin-4-yl)ethoxy]-1,6-naphthyridin-4-yl}oxy)phenyl]-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
Formula:	C31 H29 F2 N5 O5
SMILES:	C1COCCN1CCOc2cc3c(cn2)c(ccn3)Oc4ccc(cc4F)NC(C6(C(=O)Nc5ccc(F)cc5)CC6)=O
InChi:	InChI=1S/C31H29F2N5O5/c32-20-1-3-21(4-2-20)36-29(39)31(8-9-31)30(40)37-22-5-6-27(24(33)17-22)43-26-7-10-34-25-18-28(35-19-23(25)26)42-16-13-38-11-14-41-15-12-38/h1-7,10,17-19H,8-9,11-16H2,(H,36,39)(H,37,40)
Definition date:	2016-02-04
Last modified:	2017-01-26
Release date:	2017-02-01
Identifier:	N-[3-fluoro-4-({7-[2-(morpholin-4-yl)ethoxy]-1,6-naphthyridin-4-yl}oxy)phenyl]-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

7KQ

7KQ
Name:	(5R)-5-[(1-aminoisoquinolin-6-yl)amino]-19-(cyclopropylsulfonyl)-3-methyl-13-oxa-3,15-diazatricyclo[14.3.1.1~6,10~]henicosa-1(20),6(21),7,9,16,18-hexaene-4,14-dione
Formula:	C31 H31 N5 O5 S
SMILES:	c21ccnc(c1ccc(c2)NC4c3cccc(c3)CCOC(Nc5cc(CN(C4=O)C)c(cc5)S(C6CC6)(=O)=O)=O)N
InChi:	InChI=1S/C31H31N5O5S/c1-36-18-22-17-24(6-10-27(22)42(39,40)25-7-8-25)35-31(38)41-14-12-19-3-2-4-21(15-19)28(30(36)37)34-23-5-9-26-20(16-23)11-13-33-29(26)32/h2-6,9-11,13,15-17,25,28,34H,7-8,12,14,18H2,1H3,(H2,32,33)(H,35,38)/t28-/m1/s1
Definition date:	2016-11-06
Last modified:	2017-01-26
Release date:	2017-02-01
Identifier:	(5R)-5-[(1-aminoisoquinolin-6-yl)amino]-19-(cyclopropylsulfonyl)-3-methyl-13-oxa-3,15-diazatricyclo[14.3.1.1~6,10~]henicosa-1(20),6(21),7,9,16,18-hexaene-4,14-dione

7KR

7KR
Name:	(11R)-11-[(1-aminoisoquinolin-6-yl)amino]-16-(cyclopropylsulfonyl)-13-methyl-2,13-diazatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione
Formula:	C31 H31 N5 O4 S
SMILES:	c53NC(CCc6cc(C(Nc2cc1ccnc(c1cc2)N)C(N(C)Cc(c(cc3)S(C4CC4)(=O)=O)c5)=O)ccc6)=O
InChi:	InChI=1S/C31H31N5O4S/c1-36-18-22-17-23(7-11-27(22)41(39,40)25-8-9-25)34-28(37)12-5-19-3-2-4-21(15-19)29(31(36)38)35-24-6-10-26-20(16-24)13-14-33-30(26)32/h2-4,6-7,10-11,13-17,25,29,35H,5,8-9,12,18H2,1H3,(H2,32,33)(H,34,37)/t29-/m1/s1
Definition date:	2016-11-06
Last modified:	2017-01-26
Release date:	2017-02-01
Identifier:	(11R)-11-[(1-aminoisoquinolin-6-yl)amino]-16-(cyclopropylsulfonyl)-13-methyl-2,13-diazatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione

7KS

7KS
Name:	(5R,11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-(cyclopropylsulfonyl)-7-(2,2-difluoroethoxy)-5,13-dimethyl-2,13-diazatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione
Formula:	C34 H34 F3 N5 O5 S
SMILES:	c53NC(CC(c6cc(C(Nc2cc1c(cnc(c1cc2)N)F)C(N(C)Cc(c(cc3)S(C4CC4)(=O)=O)c5)=O)ccc6OCC(F)F)C)=O
InChi:	InChI=1S/C34H34F3N5O5S/c1-18-11-31(43)40-21-5-10-29(48(45,46)23-6-7-23)20(12-21)16-42(2)34(44)32(19-3-9-28(25(18)13-19)47-17-30(36)37)41-22-4-8-24-26(14-22)27(35)15-39-33(24)38/h3-5,8-10,12-15,18,23,30,32,41H,6-7,11,16-17H2,1-2H3,(H2,38,39)(H,40,43)/t18-,32-/m1/s1
Definition date:	2016-11-06
Last modified:	2017-01-26
Release date:	2017-02-01
Identifier:	(5R,11R)-11-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-16-(cyclopropylsulfonyl)-7-(2,2-difluoroethoxy)-5,13-dimethyl-2,13-diazatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione

7VS

7VS
Name:	(4E)-4-hydrazinylidene-1,4-dihydroquinoline
Formula:	C9 H9 N3
SMILES:	NN=C1c2c(NC=C1)cccc2
InChi:	InChI=1S/C9H9N3/c10-12-9-5-6-11-8-4-2-1-3-7(8)9/h1-6H,10H2,(H,11,12)
Definition date:	2016-12-08
Last modified:	2017-01-26
Release date:	2017-02-01
Identifier:	(4E)-4-hydrazinylidene-1,4-dihydroquinoline

7W1

7W1
Name:	3-methylquinolin-4-amine
Formula:	C10 H10 N2
SMILES:	c1(c(C)cnc2ccccc12)N
InChi:	InChI=1S/C10H10N2/c1-7-6-12-9-5-3-2-4-8(9)10(7)11/h2-6H,1H3,(H2,11,12)
Definition date:	2016-12-08
Last modified:	2017-01-26
Release date:	2017-02-01
Identifier:	3-methylquinolin-4-amine

LQB

LQB
Name:	2-[3-(3,5-dimethylpyrazol-1-yl)-4-nitro-phenyl]-3,4-dihydro-1H-isoquinoline
Formula:	C20 H20 N4 O2
SMILES:	Cc1cc(C)n(n1)c2cc(ccc2[N+]([O-])=O)N3CCc4ccccc4C3
InChi:	InChI=1S/C20H20N4O2/c1-14-11-15(2)23(21-14)20-12-18(7-8-19(20)24(25)26)22-10-9-16-5-3-4-6-17(16)13-22/h3-8,11-12H,9-10,13H2,1-2H3
Definition date:	2016-10-17
Last modified:	2017-01-20
Release date:	2017-01-25
Identifier:	2-[3-(3,5-dimethylpyrazol-1-yl)-4-nitro-phenyl]-3,4-dihydro-1~{H}-isoquinoline

LQD

LQD
Name:	(3R,4S)-1-[(2-methoxyphenyl)methyl]-N,N-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine
Formula:	C23 H29 N3 O
SMILES:	COc1ccccc1CN2C[CH]([CH](C2)c3cn(C)c4ccccc34)N(C)C
InChi:	InChI=1S/C23H29N3O/c1-24(2)22-16-26(13-17-9-5-8-12-23(17)27-4)15-20(22)19-14-25(3)21-11-7-6-10-18(19)21/h5-12,14,20,22H,13,15-16H2,1-4H3/t20-,22+/m1/s1
Definition date:	2016-10-17
Last modified:	2017-01-20
Release date:	2017-01-25
Identifier:	(3~{R},4~{S})-1-[(2-methoxyphenyl)methyl]-~{N},~{N}-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine

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

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

4YR

4YR
Name:	N-[(3R)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-5-[(2,4-dioxo-3,4-dihydroquinazolin-1(2H)-yl)methyl]-2-fluorobenzamide
Formula:	C24 H25 F N4 O3
SMILES:	Fc1ccc(CN2C(=O)NC(=O)c3ccccc23)cc1C(=O)N[CH]4CCN(CC5CC5)C4
InChi:	InChI=1S/C24H25FN4O3/c25-20-8-7-16(13-29-21-4-2-1-3-18(21)22(30)27-24(29)32)11-19(20)23(31)26-17-9-10-28(14-17)12-15-5-6-15/h1-4,7-8,11,15,17H,5-6,9-10,12-14H2,(H,26,31)(H,27,30,32)/t17-/m1/s1
Definition date:	2015-06-26
Last modified:	2017-01-20
Release date:	2017-01-25
Identifier:	5-[[2,4-bis(oxidanylidene)quinazolin-1-yl]methyl]-~{N}-[(3~{R})-1-(cyclopropylmethyl)pyrrolidin-3-yl]-2-fluoranyl-benzamide

64S

64S
Name:	N-ethyl-6,7-dimethoxyquinazolin-4-amine
Formula:	C12 H15 N3 O2
SMILES:	c2(cc1c(c(NCC)ncn1)cc2OC)OC
InChi:	InChI=1S/C12H15N3O2/c1-4-13-12-8-5-10(16-2)11(17-3)6-9(8)14-7-15-12/h5-7H,4H2,1-3H3,(H,13,14,15)
Definition date:	2016-01-26
Last modified:	2017-01-20
Release date:	2017-01-25
Identifier:	N-ethyl-6,7-dimethoxyquinazolin-4-amine

65X

65X
Name:	6-chloro-4-phenyl-2-(piperidin-1-yl)-3-(1H-tetrazol-5-yl)quinoline
Formula:	C21 H19 Cl N6
SMILES:	c2(c(c1nnnn1)c(nc3ccc(cc23)Cl)N4CCCCC4)c5ccccc5
InChi:	InChI=1S/C21H19ClN6/c22-15-9-10-17-16(13-15)18(14-7-3-1-4-8-14)19(20-24-26-27-25-20)21(23-17)28-11-5-2-6-12-28/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,24,25,26,27)
Definition date:	2016-02-02
Last modified:	2017-01-20
Release date:	2017-01-25
Identifier:	6-chloro-4-phenyl-2-(piperidin-1-yl)-3-(1H-tetrazol-5-yl)quinoline

79Y

79Y
Name:	N-(2-{4-[(2S)-4-(methylsulfonyl)morpholin-2-yl]-1,3-thiazol-2-yl}phenyl)-1H-imidazole-2-carboxamide
Formula:	C18 H19 N5 O4 S2
SMILES:	C1N(S(C)(=O)=O)CC(OC1)c2csc(n2)c3c(cccc3)NC(c4nccn4)=O
InChi:	InChI=1S/C18H19N5O4S2/c1-29(25,26)23-8-9-27-15(10-23)14-11-28-18(22-14)12-4-2-3-5-13(12)21-17(24)16-19-6-7-20-16/h2-7,11,15H,8-10H2,1H3,(H,19,20)(H,21,24)/t15-/m0/s1
Definition date:	2016-09-20
Last modified:	2017-01-20
Release date:	2017-01-25
Identifier:	N-(2-{4-[(2S)-4-(methylsulfonyl)morpholin-2-yl]-1,3-thiazol-2-yl}phenyl)-1H-imidazole-2-carboxamide

7AE

7AE
Name:	N-[2-{4-[(2S)-4-(methylsulfonyl)morpholin-2-yl]-1,3-thiazol-2-yl}-4-(morpholin-4-yl)phenyl]-1H-imidazole-2-carboxamide
Formula:	C22 H26 N6 O5 S2
SMILES:	C1N(S(C)(=O)=O)CC(OC1)c2csc(n2)c3c(ccc(c3)N4CCOCC4)NC(c5nccn5)=O
InChi:	InChI=1S/C22H26N6O5S2/c1-35(30,31)28-8-11-33-19(13-28)18-14-34-22(26-18)16-12-15(27-6-9-32-10-7-27)2-3-17(16)25-21(29)20-23-4-5-24-20/h2-5,12,14,19H,6-11,13H2,1H3,(H,23,24)(H,25,29)/t19-/m0/s1
Definition date:	2016-09-21
Last modified:	2017-01-20
Release date:	2017-01-25
Identifier:	N-[2-{4-[(2S)-4-(methylsulfonyl)morpholin-2-yl]-1,3-thiazol-2-yl}-4-(morpholin-4-yl)phenyl]-1H-imidazole-2-carboxamide

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