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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

8EV

8EV
Name:	3-[(2-aminoquinolin-7-yl)methoxy]-5-[(methylamino)methyl]benzonitrile
Formula:	C19 H18 N4 O
SMILES:	c31nc(ccc1ccc(COc2cc(cc(CNC)c2)C#N)c3)N
InChi:	InChI=1S/C19H18N4O/c1-22-11-15-6-14(10-20)7-17(8-15)24-12-13-2-3-16-4-5-19(21)23-18(16)9-13/h2-9,22H,11-12H2,1H3,(H2,21,23)
Definition date:	2017-02-02
Last modified:	2017-04-28
Release date:	2017-05-03
Identifier:	3-[(2-aminoquinolin-7-yl)methoxy]-5-[(methylamino)methyl]benzonitrile

8EY

8EY
Name:	3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(methylamino)methyl]benzonitrile
Formula:	C20 H20 N4 O
SMILES:	c1(cc(CNC)cc(c1)OCc2cc3nc(cc(C)c3cc2)N)C#N
InChi:	InChI=1S/C20H20N4O/c1-13-5-20(22)24-19-9-14(3-4-18(13)19)12-25-17-7-15(10-21)6-16(8-17)11-23-2/h3-9,23H,11-12H2,1-2H3,(H2,22,24)
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-[(methylamino)methyl]benzonitrile

8F1

8F1
Name:	3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[2-(methylamino)ethyl]benzonitrile
Formula:	C21 H22 N4 O
SMILES:	N#Cc1cc(CCNC)cc(c1)OCc2cc3c(cc2)c(cc(N)n3)C
InChi:	InChI=1S/C21H22N4O/c1-14-7-21(23)25-20-11-16(3-4-19(14)20)13-26-18-9-15(5-6-24-2)8-17(10-18)12-22/h3-4,7-11,24H,5-6,13H2,1-2H3,(H2,23,25)
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-[2-(methylamino)ethyl]benzonitrile

8F7

8F7
Name:	3-[2-(2-amino-4-methylquinolin-7-yl)ethyl]-5-[(methylamino)methyl]benzonitrile
Formula:	C21 H22 N4
SMILES:	N#Cc1cc(CNC)cc(c1)CCc2cc3c(cc2)c(cc(N)n3)C
InChi:	InChI=1S/C21H22N4/c1-14-7-21(23)25-20-11-15(5-6-19(14)20)3-4-16-8-17(12-22)10-18(9-16)13-24-2/h5-11,24H,3-4,13H2,1-2H3,(H2,23,25)
Definition date:	2017-02-02
Last modified:	2017-04-28
Release date:	2017-05-03
Identifier:	3-[2-(2-amino-4-methylquinolin-7-yl)ethyl]-5-[(methylamino)methyl]benzonitrile

8FD

8FD
Name:	3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2S)-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-/m0/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-[(2S)-2-(methylamino)propyl]benzonitrile

8FM

8FM
Name:	(3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
Formula:	C30 H40 N2 O8 S
SMILES:	c5c(S(=O)(N(CC(C)C)CC(O)C(NC(OC2C1COC3C(C1)C2CO3)=O)Cc4ccccc4)=O)ccc(c5)OC
InChi:	InChI=1S/C30H40N2O8S/c1-19(2)15-32(41(35,36)23-11-9-22(37-3)10-12-23)16-27(33)26(13-20-7-5-4-6-8-20)31-30(34)40-28-21-14-24-25(28)18-39-29(24)38-17-21/h4-12,19,21,24-29,33H,13-18H2,1-3H3,(H,31,34)/t21-,24-,25-,26+,27-,28+,29+/m1/s1
Definition date:	2017-02-02
Last modified:	2017-04-28
Release date:	2017-05-03
Identifier:	(3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate

8J1

8J1
Name:	4-methyl-7-({3-[(methylamino)methyl]phenoxy}methyl)quinolin-2-amine
Formula:	C19 H21 N3 O
SMILES:	Nc2nc1cc(ccc1c(c2)C)COc3cc(ccc3)CNC
InChi:	InChI=1S/C19H21N3O/c1-13-8-19(20)22-18-10-15(6-7-17(13)18)12-23-16-5-3-4-14(9-16)11-21-2/h3-10,21H,11-12H2,1-2H3,(H2,20,22)
Definition date:	2017-02-09
Last modified:	2017-04-28
Release date:	2017-05-03
Identifier:	4-methyl-7-({3-[(methylamino)methyl]phenoxy}methyl)quinolin-2-amine

8J4

8J4
Name:	7-({3-ethyl-5-[(methylamino)methyl]phenoxy}methyl)quinolin-2-amine
Formula:	C20 H23 N3 O
SMILES:	c31nc(N)ccc1ccc(COc2cc(CNC)cc(c2)CC)c3
InChi:	InChI=1S/C20H23N3O/c1-3-14-8-16(12-22-2)10-18(9-14)24-13-15-4-5-17-6-7-20(21)23-19(17)11-15/h4-11,22H,3,12-13H2,1-2H3,(H2,21,23)
Definition date:	2017-02-09
Last modified:	2017-04-28
Release date:	2017-05-03
Identifier:	7-({3-ethyl-5-[(methylamino)methyl]phenoxy}methyl)quinolin-2-amine

8J7

8J7
Name:	4-methyl-7-(2-{3-[(methylamino)methyl]phenyl}ethyl)quinolin-2-amine
Formula:	C20 H23 N3
SMILES:	c31nc(N)cc(C)c1ccc(CCc2cc(ccc2)CNC)c3
InChi:	InChI=1S/C20H23N3/c1-14-10-20(21)23-19-12-16(8-9-18(14)19)7-6-15-4-3-5-17(11-15)13-22-2/h3-5,8-12,22H,6-7,13H2,1-2H3,(H2,21,23)
Definition date:	2017-02-09
Last modified:	2017-04-28
Release date:	2017-05-03
Identifier:	4-methyl-7-(2-{3-[(methylamino)methyl]phenyl}ethyl)quinolin-2-amine

8LW

8LW
Name:	2-(1,3,6-trimethyl-2-oxidanylidene-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
Formula:	C22 H17 N3 O3
SMILES:	CN1C(=O)N(C)c2cc(N3C(=O)c4cccc5cccc(C3=O)c45)c(C)cc12
InChi:	InChI=1S/C22H17N3O3/c1-12-10-17-18(24(3)22(28)23(17)2)11-16(12)25-20(26)14-8-4-6-13-7-5-9-15(19(13)14)21(25)27/h4-11H,1-3H3
Definition date:	2017-02-10
Last modified:	2017-04-28
Release date:	2017-05-03
Identifier:	2-(1,3,6-trimethyl-2-oxidanylidene-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione

8TZ

8TZ
Name:	(~{S})-(4-fluoranyl-2-propyl-phenyl)-(1~{H}-imidazol-2-yl)methanol
Formula:	C13 H15 F N2 O
SMILES:	CCCc1cc(F)ccc1[CH](O)c2[nH]ccn2
InChi:	InChI=1S/C13H15FN2O/c1-2-3-9-8-10(14)4-5-11(9)12(17)13-15-6-7-16-13/h4-8,12,17H,2-3H2,1H3,(H,15,16)/t12-/m0/s1
Definition date:	2017-03-08
Last modified:	2017-04-28
Release date:	2017-05-03
Identifier:	(~{S})-(4-fluoranyl-2-propyl-phenyl)-(1~{H}-imidazol-2-yl)methanol

8UN

8UN
Name:	2-(6-bromanyl-1,3-benzodioxol-5-yl)-~{N}-(4-cyanophenyl)-1-[(1~{S})-1-cyclohexylethyl]benzimidazole-5-carboxamide
Formula:	C30 H27 Br N4 O3
SMILES:	C[CH](C1CCCCC1)n2c3ccc(cc3nc2c4cc5OCOc5cc4Br)C(=O)Nc6ccc(cc6)C#N
InChi:	InChI=1S/C30H27BrN4O3/c1-18(20-5-3-2-4-6-20)35-26-12-9-21(30(36)33-22-10-7-19(16-32)8-11-22)13-25(26)34-29(35)23-14-27-28(15-24(23)31)38-17-37-27/h7-15,18,20H,2-6,17H2,1H3,(H,33,36)/t18-/m0/s1
Definition date:	2017-03-09
Last modified:	2017-04-28
Release date:	2017-05-03
Identifier:	2-(6-bromanyl-1,3-benzodioxol-5-yl)-~{N}-(4-cyanophenyl)-1-[(1~{S})-1-cyclohexylethyl]benzimidazole-5-carboxamide

8W4

8W4
Name:	N-{(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-hydroxy-3-phenylpropan-2-yl}-7-ethyl-1,3,3-trimethyl-2,2-dioxo-1,2,3,4-tetrahydro-2lambda~6~-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide
Formula:	C36 H43 N5 O5 S
SMILES:	c1c(cccc1)CC(NC(=O)c2cc4c3c(c2)c(CC)cn3CC(S(=O)(N4C)=O)(C)C)C(C6NCCN(Cc5ccccc5)C6=O)O
InChi:	InChI=1S/C36H43N5O5S/c1-5-26-22-41-23-36(2,3)47(45,46)39(4)30-20-27(19-28(26)32(30)41)34(43)38-29(18-24-12-8-6-9-13-24)33(42)31-35(44)40(17-16-37-31)21-25-14-10-7-11-15-25/h6-15,19-20,22,29,31,33,37,42H,5,16-18,21,23H2,1-4H3,(H,38,43)/t29-,31-,33-/m0/s1
Definition date:	2017-03-08
Last modified:	2017-04-28
Release date:	2017-05-03
Identifier:	N-{(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-hydroxy-3-phenylpropan-2-yl}-7-ethyl-1,3,3-trimethyl-2,2-dioxo-1,2,3,4-tetrahydro-2lambda~6~-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide

8W7

8W7
Name:	(3S)-3-[4-({4-[(morpholin-4-yl)methyl]phenyl}methoxy)-1-oxo-1,3-dihydro-2H-isoindol-2-yl]piperidine-2,6-dione
Formula:	C25 H27 N3 O5
SMILES:	c1cc(c2c(c1)C(N(C2)C3C(NC(CC3)=O)=O)=O)OCc5ccc(CN4CCOCC4)cc5
InChi:	InChI=1S/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)/t21-/m0/s1
Definition date:	2017-03-08
Last modified:	2017-04-28
Release date:	2017-05-03
Identifier:	(3S)-3-[4-({4-[(morpholin-4-yl)methyl]phenyl}methoxy)-1-oxo-1,3-dihydro-2H-isoindol-2-yl]piperidine-2,6-dione

91V

91V
Name:	N-{4-[4-(diphenylmethoxy)piperidin-1-yl]butyl}[1,2,4]triazolo[4,3-b]pyridazin-6-amine
Formula:	C27 H32 N6 O
SMILES:	C3N(CCCCNc1nn2c(cc1)nnc2)CCC(C3)OC(c4ccccc4)c5ccccc5
InChi:	InChI=1S/C27H32N6O/c1-3-9-22(10-4-1)27(23-11-5-2-6-12-23)34-24-15-19-32(20-16-24)18-8-7-17-28-25-13-14-26-30-29-21-33(26)31-25/h1-6,9-14,21,24,27H,7-8,15-20H2,(H,28,31)
Definition date:	2017-03-27
Last modified:	2017-04-28
Release date:	2017-05-03
Identifier:	N-{4-[4-(diphenylmethoxy)piperidin-1-yl]butyl}[1,2,4]triazolo[4,3-b]pyridazin-6-amine

9EA

9EA
Name:	7-(3-{[4-(4-acetylpiperazin-1-yl)phenoxy]methyl}-1,5-dimethyl-1H-pyrazol-4-yl)-3-{3-[(naphthalen-1-yl)oxy]propyl}-1-[(pyridin-3-yl)methyl]-1H-indole-2-carboxylic acid
Formula:	C46 H46 N6 O5
SMILES:	c2cc(c1ccccc1c2)OCCCc7c6cccc(c3c(n(C)nc3COc4ccc(cc4)N5CCN(C(C)=O)CC5)C)c6n(c7C(O)=O)Cc8cnccc8
InChi:	InChI=1S/C46H46N6O5/c1-31-43(41(48-49(31)3)30-57-36-20-18-35(19-21-36)51-25-23-50(24-26-51)32(2)53)40-15-7-14-38-39(16-9-27-56-42-17-6-12-34-11-4-5-13-37(34)42)45(46(54)55)52(44(38)40)29-33-10-8-22-47-28-33/h4-8,10-15,17-22,28H,9,16,23-27,29-30H2,1-3H3,(H,54,55)
Definition date:	2017-04-24
Last modified:	2017-04-28
Release date:	2017-05-03
Identifier:	7-(3-{[4-(4-acetylpiperazin-1-yl)phenoxy]methyl}-1,5-dimethyl-1H-pyrazol-4-yl)-3-{3-[(naphthalen-1-yl)oxy]propyl}-1-[(pyridin-3-yl)methyl]-1H-indole-2-carboxylic acid

RA0

RA0
Name:	3-{3-[ethyl(quinolin-2-yl)amino]phenyl}propanoic acid
Formula:	C20 H20 N2 O2
SMILES:	OC(CCc1cc(ccc1)N(CC)c3nc2ccccc2cc3)=O
InChi:	InChI=1S/C20H20N2O2/c1-2-22(17-8-5-6-15(14-17)10-13-20(23)24)19-12-11-16-7-3-4-9-18(16)21-19/h3-9,11-12,14H,2,10,13H2,1H3,(H,23,24)
Definition date:	2016-04-27
Last modified:	2017-04-21
Release date:	2017-04-26
Identifier:	3-{3-[ethyl(quinolin-2-yl)amino]phenyl}propanoic acid

VT2

VT2
Name:	(R)-4-((4-((6-(2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1H-tetrazol-1-yl)propyl)pyridin-3-yl)ethynyl)phenoxy)methyl)benzonitrile
Formula:	C31 H22 F4 N6 O2
SMILES:	O[C](Cn1cnnn1)(c2ccc(F)cc2F)C(F)(F)c3ccc(C=Cc4ccc(OCc5ccc(cc5)C#N)cc4)cn3
InChi:	InChI=1S/C31H22F4N6O2/c32-25-10-13-27(28(33)15-25)30(42,19-41-20-38-39-40-41)31(34,35)29-14-9-23(17-37-29)4-1-21-7-11-26(12-8-21)43-18-24-5-2-22(16-36)3-6-24/h1-15,17,20,42H,18-19H2/t30-/m0/s1
Definition date:	2015-12-17
Last modified:	2017-04-21
Release date:	2017-04-26
Identifier:	4-[[4-[2-[6-[(2R)-2-[2,4-bis(fluoranyl)phenyl]-1,1-bis(fluoranyl)-2-oxidanyl-3-(1,2,3,4-tetrazol-1-yl)propyl]pyridin-3-yl]ethenyl]phenoxy]methyl]benzenecarbonitrile

O54

O54
Name:	1-ethyl-3-[8-methyl-5-(2-methylpyridin-4-yl)isoquinolin-3-yl]urea
Formula:	C19 H20 N4 O
SMILES:	CCNC(=O)Nc1cc2c(cn1)c(C)ccc2c3ccnc(C)c3
InChi:	InChI=1S/C19H20N4O/c1-4-20-19(24)23-18-10-16-15(14-7-8-21-13(3)9-14)6-5-12(2)17(16)11-22-18/h5-11H,4H2,1-3H3,(H2,20,22,23,24)
Definition date:	2016-12-12
Last modified:	2017-04-21
Release date:	2017-04-26
Identifier:	1-ethyl-3-[8-methyl-5-(2-methylpyridin-4-yl)isoquinolin-3-yl]urea

G3Z

G3Z
Name:	1-ethyl-3-[5-pyridin-4-yl-8-(pyridin-3-ylamino)isoquinolin-3-yl]urea
Formula:	C22 H20 N6 O
SMILES:	CCNC(=O)Nc1cc2c(ccc(Nc3cccnc3)c2cn1)c4ccncc4
InChi:	InChI=1S/C22H20N6O/c1-2-25-22(29)28-21-12-18-17(15-7-10-23-11-8-15)5-6-20(19(18)14-26-21)27-16-4-3-9-24-13-16/h3-14,27H,2H2,1H3,(H2,25,26,28,29)
Definition date:	2016-12-12
Last modified:	2017-04-21
Release date:	2017-04-26
Identifier:	1-ethyl-3-[5-pyridin-4-yl-8-(pyridin-3-ylamino)isoquinolin-3-yl]urea

69Y

69Y
Name:	4,4,4-trifluoro-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)butan-1-one
Formula:	C17 H19 F3 N2 O2
SMILES:	C2(=NOC1(CCN(C(=O)CCC(F)(F)F)CC1)C2)c3ccccc3
InChi:	InChI=1S/C17H19F3N2O2/c18-17(19,20)7-6-15(23)22-10-8-16(9-11-22)12-14(21-24-16)13-4-2-1-3-5-13/h1-5H,6-12H2
Definition date:	2016-02-23
Last modified:	2017-04-21
Release date:	2017-04-26
Identifier:	4,4,4-trifluoro-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)butan-1-one

6QV

6QV
Name:	(4-nitrophenoxy)-phenyl-phosphinic acid
Formula:	C12 H10 N O5 P
SMILES:	O[P](=O)(Oc1ccc(cc1)[N+]([O-])=O)c2ccccc2
InChi:	InChI=1S/C12H10NO5P/c14-13(15)10-6-8-11(9-7-10)18-19(16,17)12-4-2-1-3-5-12/h1-9H,(H,16,17)
Definition date:	2016-05-26
Last modified:	2017-04-21
Release date:	2017-04-26
Identifier:	(4-nitrophenoxy)-phenyl-phosphinic acid

77T

77T
Name:	2-fluoro-4-[(2S,3S)-3-hydroxy-2,3-dimethylpyrrolidin-1-yl]-3-methylbenzonitrile
Formula:	C14 H17 F N2 O
SMILES:	C1CC(C)(C(C)N1c2c(c(c(cc2)C#N)F)C)O
InChi:	InChI=1S/C14H17FN2O/c1-9-12(5-4-11(8-16)13(9)15)17-7-6-14(3,18)10(17)2/h4-5,10,18H,6-7H2,1-3H3/t10-,14-/m0/s1
Definition date:	2016-09-08
Last modified:	2017-04-21
Release date:	2017-04-26
Identifier:	2-fluoro-4-[(2S,3S)-3-hydroxy-2,3-dimethylpyrrolidin-1-yl]-3-methylbenzonitrile

77U

77U
Name:	2-chloro-4-[(2S,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-3-methylbenzonitrile
Formula:	C13 H15 Cl N2 O
SMILES:	C1(O)C(C)N(CC1)c2c(c(c(cc2)C#N)Cl)C
InChi:	InChI=1S/C13H15ClN2O/c1-8-11(4-3-10(7-15)13(8)14)16-6-5-12(17)9(16)2/h3-4,9,12,17H,5-6H2,1-2H3/t9-,12-/m0/s1
Definition date:	2016-09-08
Last modified:	2017-04-21
Release date:	2017-04-26
Identifier:	2-chloro-4-[(2S,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-3-methylbenzonitrile

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