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KC7

KC7
Name:	(1R,2S,3R,5R)-3-((5-(benzyloxy)quinazolin-4-yl)amino)-5-(hydroxymethyl)cyclopentane-1,2-diol
Formula:	C21 H23 N3 O4
SMILES:	OC[CH]1C[CH](Nc2ncnc3cccc(OCc4ccccc4)c23)[CH](O)[CH]1O
InChi:	InChI=1S/C21H23N3O4/c25-10-14-9-16(20(27)19(14)26)24-21-18-15(22-12-23-21)7-4-8-17(18)28-11-13-5-2-1-3-6-13/h1-8,12,14,16,19-20,25-27H,9-11H2,(H,22,23,24)/t14-,16-,19-,20+/m1/s1
Definition date:	2015-09-22
Last modified:	2016-09-30
Release date:	2016-10-05
Identifier:	(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[(5-phenylmethoxyquinazolin-4-yl)amino]cyclopentane-1,2-diol

5P7

5P7
Name:	(1S,2R,3R,5R)-3-(hydroxymethyl)-5-(quinazolin-4-ylamino)cyclopentane-1,2-diol
Formula:	C14 H17 N3 O3
SMILES:	OC[CH]1C[CH](Nc2ncnc3ccccc23)[CH](O)[CH]1O
InChi:	InChI=1S/C14H17N3O3/c18-6-8-5-11(13(20)12(8)19)17-14-9-3-1-2-4-10(9)15-7-16-14/h1-4,7-8,11-13,18-20H,5-6H2,(H,15,16,17)/t8-,11-,12-,13+/m1/s1
Definition date:	2015-09-22
Last modified:	2016-09-30
Release date:	2016-10-05
Identifier:	(1S,2R,3R,5R)-3-(hydroxymethyl)-5-(quinazolin-4-ylamino)cyclopentane-1,2-diol

N8Y

N8Y
Name:	6-methoxyquinazolin-4-amine
Formula:	C9 H9 N3 O
SMILES:	COc1ccc2ncnc(N)c2c1
InChi:	InChI=1S/C9H9N3O/c1-13-6-2-3-8-7(4-6)9(10)12-5-11-8/h2-5H,1H3,(H2,10,11,12)
Definition date:	2015-09-23
Last modified:	2016-09-30
Release date:	2016-10-05
Identifier:	6-methoxyquinazolin-4-amine

6J3

6J3
Name:	2-(3-chloro-2-methylanilino)pyridine-3-carboxylic acid
Formula:	C13 H11 Cl N2 O2
SMILES:	Cc1c(Cl)cccc1Nc2ncccc2C(O)=O
InChi:	InChI=1S/C13H11ClN2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12/h2-7H,1H3,(H,15,16)(H,17,18)
Definition date:	2016-05-25
Last modified:	2016-09-30
Release date:	2016-10-05
Identifier:	2-[(3-chloranyl-2-methyl-phenyl)amino]pyridine-3-carboxylic acid

75L

75L
Name:	2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-6-[(4-methylquinazolin-2-yl)methyl]-6,7,8,9-tetrahydropyrimido[2,1-b]purin-4(3H)-one
Formula:	C27 H31 N9 O
SMILES:	C=21N(CCCN1c3c(C(N=2)=O)n(CC#CC)c(n3)N4CC(CCC4)N)Cc5nc6c(c(n5)C)cccc6
InChi:	InChI=1S/C27H31N9O/c1-3-4-14-35-23-24(31-26(35)33-12-7-9-19(28)16-33)36-15-8-13-34(27(36)32-25(23)37)17-22-29-18(2)20-10-5-6-11-21(20)30-22/h5-6,10-11,19H,7-9,12-17,28H2,1-2H3/t19-/m1/s1
Definition date:	2016-08-30
Last modified:	2016-09-30
Release date:	2016-10-05
Identifier:	2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-6-[(4-methylquinazolin-2-yl)methyl]-6,7,8,9-tetrahydropyrimido[2,1-b]purin-4(3H)-one

75N

75N
Name:	2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-5-[(4-methylquinazolin-2-yl)methyl]-3H-imidazo[2,1-b]purin-4(5H)-one
Formula:	C26 H27 N9 O
SMILES:	C(#CCn5c2c(n1c(ncc1)N(C2=O)Cc4nc(c3ccccc3n4)C)nc5N6CCCC(C6)N)C
InChi:	InChI=1S/C26H27N9O/c1-3-4-13-33-22-23(31-26(33)32-12-7-8-18(27)15-32)34-14-11-28-25(34)35(24(22)36)16-21-29-17(2)19-9-5-6-10-20(19)30-21/h5-6,9-11,14,18H,7-8,12-13,15-16,27H2,1-2H3/t18-/m1/s1
Definition date:	2016-08-30
Last modified:	2016-09-30
Release date:	2016-10-05
Identifier:	2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-5-[(4-methylquinazolin-2-yl)methyl]-3H-imidazo[2,1-b]purin-4(5H)-one

7OX

7OX
Name:	7-oxo-simocyclinone D8
Formula:	C46 H40 Cl N O18
SMILES:	C[CH]1O[CH](C[CH](OC(=O)C=CC=CC=CC=CC(=O)NC2=C(O)c3ccc(O)c(Cl)c3OC2=O)[CH]1OC(C)=O)c4ccc5C(=O)[C]67O[C]6([CH](O)C[C]8(O)CC(=CC(=O)[C]78O)C)C(=O)c5c4O
InChi:	InChI=1S/C46H40ClNO18/c1-20-16-29(51)45(61)43(60,18-20)19-30(52)44-41(58)33-24(40(57)46(44,45)66-44)13-12-23(36(33)55)27-17-28(38(21(2)62-27)63-22(3)49)64-32(54)11-9-7-5-4-6-8-10-31(53)48-35-37(56)25-14-15-26(50)34(47)39(25)65-42(35)59/h4-16,21,27-28,30,38,50,52,55-56,60-61H,17-19H2,1-3H3,(H,48,53)/b6-4-,7-5+,10-8?,11-9+/t21-,27-,28-,30+,38-,43-,44+,45-,46-/m1/s1
Definition date:	2016-05-27
Last modified:	2016-09-30
Release date:	2016-10-05

53X

53X
Name:	3-(1-ethyl-1H-indol-3-yl)-1-methyl-1H-pyrazole-5-carboxylic acid
Formula:	C15 H15 N3 O2
SMILES:	O=C(O)c1cc(nn1C)c3c2ccccc2n(c3)CC
InChi:	InChI=1S/C15H15N3O2/c1-3-18-9-11(10-6-4-5-7-13(10)18)12-8-14(15(19)20)17(2)16-12/h4-9H,3H2,1-2H3,(H,19,20)
Definition date:	2015-07-22
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	3-(1-ethyl-1H-indol-3-yl)-1-methyl-1H-pyrazole-5-carboxylic acid

4N3

4N3
Name:	N-octanoyl-D-valine
Formula:	C13 H25 N O3
SMILES:	N(C(C(C)C)C(=O)O)C(=O)CCCCCCC
InChi:	InChI=1S/C13H25NO3/c1-4-5-6-7-8-9-11(15)14-12(10(2)3)13(16)17/h10,12H,4-9H2,1-3H3,(H,14,15)(H,16,17)/t12-/m1/s1
Definition date:	2016-05-23
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	N-octanoyl-D-valine

4N7

4N7
Name:	1-[(1Z)-3-(4-methylphenyl)-3-oxo-1-phenylprop-1-en-1-yl]-L-proline
Formula:	C21 H21 N O3
SMILES:	N1(C(C(O)=O)CCC1)/C(=CC(=O)c2ccc(cc2)C)c3ccccc3
InChi:	InChI=1S/C21H21NO3/c1-15-9-11-17(12-10-15)20(23)14-19(16-6-3-2-4-7-16)22-13-5-8-18(22)21(24)25/h2-4,6-7,9-12,14,18H,5,8,13H2,1H3,(H,24,25)/b19-14-/t18-/m0/s1
Definition date:	2015-04-20
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	1-[(1Z)-3-(4-methylphenyl)-3-oxo-1-phenylprop-1-en-1-yl]-L-proline

4N8

4N8
Name:	1-[(furan-2-ylmethyl)carbamothioyl]-L-proline
Formula:	C11 H14 N2 O3 S
SMILES:	C(C1N(CCC1)C(=S)NCc2occc2)(=O)O
InChi:	InChI=1S/C11H14N2O3S/c14-10(15)9-4-1-5-13(9)11(17)12-7-8-3-2-6-16-8/h2-3,6,9H,1,4-5,7H2,(H,12,17)(H,14,15)/t9-/m0/s1
Definition date:	2015-04-20
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	1-[(furan-2-ylmethyl)carbamothioyl]-L-proline

4N9

4N9
Name:	1-[(4-cyanobenzyl)carbamothioyl]-L-proline
Formula:	C14 H15 N3 O2 S
SMILES:	C(=O)(O)C2N(C(NCc1ccc(cc1)C#N)=S)CCC2
InChi:	InChI=1S/C14H15N3O2S/c15-8-10-3-5-11(6-4-10)9-16-14(20)17-7-1-2-12(17)13(18)19/h3-6,12H,1-2,7,9H2,(H,16,20)(H,18,19)/t12-/m0/s1
Definition date:	2015-04-20
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	1-[(4-cyanobenzyl)carbamothioyl]-L-proline

5HL

5HL
Name:	3-[(cyclopropylamino)methyl]-8-ethylquinolin-2(1H)-one
Formula:	C15 H18 N2 O
SMILES:	c3cc2C=C(CNC1CC1)C(Nc2c(CC)c3)=O
InChi:	InChI=1S/C15H18N2O/c1-2-10-4-3-5-11-8-12(9-16-13-6-7-13)15(18)17-14(10)11/h3-5,8,13,16H,2,6-7,9H2,1H3,(H,17,18)
Definition date:	2015-09-25
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	3-[(cyclopropylamino)methyl]-8-ethylquinolin-2(1H)-one

70A

70A
Name:	(2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,15,17-trimethyl-7-[1-(1H-tetrazol-5-yl)cyclopropyl]-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione
Formula:	C34 H35 N9 O3
SMILES:	C2(C(c5ccc(C(C)COC(Nc1ccc(c(c1)CN2C)C4(c3nnnn3)CC4)=O)c(c5)C)Nc6cc7c(cc6)c(ncc7)N)=O
InChi:	InChI=1S/C34H35N9O3/c1-19-14-22-4-7-26(19)20(2)18-46-33(45)38-25-6-9-28(34(11-12-34)32-39-41-42-40-32)23(16-25)17-43(3)31(44)29(22)37-24-5-8-27-21(15-24)10-13-36-30(27)35/h4-10,13-16,20,29,37H,11-12,17-18H2,1-3H3,(H2,35,36)(H,38,45)(H,39,40,41,42)/t20-,29+/m0/s1
Definition date:	2016-08-03
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	(2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,15,17-trimethyl-7-[1-(1H-tetrazol-5-yl)cyclopropyl]-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione

70C

70C
Name:	1-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-7-yl]cyclohexane-1-carboxylic acid
Formula:	C37 H40 F N5 O5
SMILES:	C4(N(C)Cc1cc(ccc1C2(C(=O)O)CCCCC2)NC(OCC(C)c3ccc(cc3C)C4Nc5cc6c(cc5)c(ncc6F)N)=O)=O
InChi:	InChI=1S/C37H40FN5O5/c1-21-15-23-7-10-27(21)22(2)20-48-36(47)42-25-9-12-30(37(35(45)46)13-5-4-6-14-37)24(16-25)19-43(3)34(44)32(23)41-26-8-11-28-29(17-26)31(38)18-40-33(28)39/h7-12,15-18,22,32,41H,4-6,13-14,19-20H2,1-3H3,(H2,39,40)(H,42,47)(H,45,46)/t22-,32+/m0/s1
Definition date:	2016-08-03
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	1-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-7-yl]cyclohexane-1-carboxylic acid

70D

70D
Name:	1-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-7-yl]cyclobutane-1-carboxylic acid
Formula:	C35 H36 F N5 O5
SMILES:	C2(C(c4ccc(C(C)COC(Nc1ccc(c(c1)CN2C)C3(CCC3)C(O)=O)=O)c(c4)C)Nc5cc6c(cc5)c(ncc6F)N)=O
InChi:	InChI=1S/C35H36FN5O5/c1-19-13-21-5-8-25(19)20(2)18-46-34(45)40-23-7-10-28(35(33(43)44)11-4-12-35)22(14-23)17-41(3)32(42)30(21)39-24-6-9-26-27(15-24)29(36)16-38-31(26)37/h5-10,13-16,20,30,39H,4,11-12,17-18H2,1-3H3,(H2,37,38)(H,40,45)(H,43,44)/t20-,30+/m0/s1
Definition date:	2016-08-03
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	1-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-7-yl]cyclobutane-1-carboxylic acid

75P

75P
Name:	7-(2-aminoethoxy)-6-methoxy-2-(pyrrolidin-1-yl)-N-[5-(pyrrolidin-1-yl)pentyl]quinazolin-4-amine
Formula:	C24 H38 N6 O2
SMILES:	c12cc(OCCN)c(OC)cc1c(nc(n2)N3CCCC3)NCCCCCN4CCCC4
InChi:	InChI=1S/C24H38N6O2/c1-31-21-17-19-20(18-22(21)32-16-9-25)27-24(30-14-7-8-15-30)28-23(19)26-10-3-2-4-11-29-12-5-6-13-29/h17-18H,2-16,25H2,1H3,(H,26,27,28)
Definition date:	2016-09-01
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	7-(2-aminoethoxy)-6-methoxy-2-(pyrrolidin-1-yl)-N-[5-(pyrrolidin-1-yl)pentyl]quinazolin-4-amine

IPV

IPV
Name:	[4-methyl-3-[methyl-[2-[(3-methylsulfonyl-5-morpholin-4-yl-phenyl)amino]pyrimidin-4-yl]amino]phenyl]methanol
Formula:	C24 H29 N5 O4 S
SMILES:	CN(c1ccnc(Nc2cc(cc(c2)[S](C)(=O)=O)N3CCOCC3)n1)c4cc(CO)ccc4C
InChi:	InChI=1S/C24H29N5O4S/c1-17-4-5-18(16-30)12-22(17)28(2)23-6-7-25-24(27-23)26-19-13-20(29-8-10-33-11-9-29)15-21(14-19)34(3,31)32/h4-7,12-15,30H,8-11,16H2,1-3H3,(H,25,26,27)
Definition date:	2016-06-08
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	[4-methyl-3-[methyl-[2-[(3-methylsulfonyl-5-morpholin-4-yl-phenyl)amino]pyrimidin-4-yl]amino]phenyl]methanol

XH8

XH8
Name:	7-(((3-(PYRIDIN-3-YL)PROPYL)AMINO)METHYL)QUINOLIN-2-
Formula:	C18 H20 N4
SMILES:	Nc1ccc2ccc(CNCCCc3cccnc3)cc2n1
InChi:	InChI=1S/C18H20N4/c19-18-8-7-16-6-5-15(11-17(16)22-18)13-21-10-2-4-14-3-1-9-20-12-14/h1,3,5-9,11-12,21H,2,4,10,13H2,(H2,19,22)
Definition date:	2016-06-18
Last modified:	2016-09-16
Release date:	2016-09-21
Identifier:	7-[(3-pyridin-3-ylpropylamino)methyl]quinolin-2-amine

M5K

M5K
Name:	4-METHYLQUINOLIN-2-AMINE
Formula:	C10 H10 N2
SMILES:	Cc1cc(N)nc2ccccc12
InChi:	InChI=1S/C10H10N2/c1-7-6-10(11)12-9-5-3-2-4-8(7)9/h2-6H,1H3,(H2,11,12)
Definition date:	2016-06-18
Last modified:	2016-09-16
Release date:	2016-09-21
Identifier:	4-methylquinolin-2-amine

6U5

6U5
Name:	~{N}-(1-methylindazol-6-yl)butane-1-sulfonamide
Formula:	C12 H17 N3 O2 S
SMILES:	CCCC[S](=O)(=O)Nc1ccc2cnn(C)c2c1
InChi:	InChI=1S/C12H17N3O2S/c1-3-4-7-18(16,17)14-11-6-5-10-9-13-15(2)12(10)8-11/h5-6,8-9,14H,3-4,7H2,1-2H3
Definition date:	2016-06-24
Last modified:	2016-09-16
Release date:	2016-09-21
Identifier:	~{N}-(1-methylindazol-6-yl)butane-1-sulfonamide

75H

75H
Name:	N-{3-fluoro-4-[(7-methoxyquinolin-4-yl)oxy]phenyl}-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide
Formula:	C31 H29 F N4 O5
SMILES:	COc1cc2c(cc1)c(ccn2)Oc3c(F)cc(cc3)NC(=O)C=4C(=O)N(N(C=4C)CC(C)(C)O)c5ccccc5
InChi:	InChI=1S/C31H29FN4O5/c1-19-28(30(38)36(21-8-6-5-7-9-21)35(19)18-31(2,3)39)29(37)34-20-10-13-27(24(32)16-20)41-26-14-15-33-25-17-22(40-4)11-12-23(25)26/h5-17,39H,18H2,1-4H3,(H,34,37)
Definition date:	2016-08-29
Last modified:	2016-09-16
Release date:	2016-09-21
Identifier:	N-{3-fluoro-4-[(7-methoxyquinolin-4-yl)oxy]phenyl}-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide

767

767
Name:	N2-(3-(dimethylamino)propyl)-6,7-dimethoxy-N4,N4-dimethylquinazoline-2,4-diamine
Formula:	C17 H27 N5 O2
SMILES:	COc1cc2nc(NCCCN(C)C)nc(N(C)C)c2cc1OC
InChi:	InChI=1S/C17H27N5O2/c1-21(2)9-7-8-18-17-19-13-11-15(24-6)14(23-5)10-12(13)16(20-17)22(3)4/h10-11H,7-9H2,1-6H3,(H,18,19,20)
Definition date:	2016-06-17
Last modified:	2016-09-16
Release date:	2016-09-21
Identifier:	~{N}2-[3-(dimethylamino)propyl]-6,7-dimethoxy-~{N}4,~{N}4-dimethyl-quinazoline-2,4-diamine

JHT

JHT
Name:	7-[[[3-(dimethylamino)phenyl]methylamino]methyl]quinolin-2-amine
Formula:	C19 H22 N4
SMILES:	CN(C)c1cccc(CNCc2ccc3ccc(N)nc3c2)c1
InChi:	InChI=1S/C19H22N4/c1-23(2)17-5-3-4-14(10-17)12-21-13-15-6-7-16-8-9-19(20)22-18(16)11-15/h3-11,21H,12-13H2,1-2H3,(H2,20,22)
Definition date:	2016-06-18
Last modified:	2016-09-16
Release date:	2016-09-21
Identifier:	7-[[[3-(dimethylamino)phenyl]methylamino]methyl]quinolin-2-amine

GN2

GN2
Name:	(2~{S})-5-(2-chlorophenyl)sulfanyl-2-(4-morpholin-4-ylphenyl)-4-oxidanyl-2-thiophen-3-yl-1,3-dihydropyridin-6-one
Formula:	C25 H23 Cl N2 O3 S2
SMILES:	OC1=C(Sc2ccccc2Cl)C(=O)N[C](C1)(c3cscc3)c4ccc(cc4)N5CCOCC5
InChi:	InChI=1S/C25H23ClN2O3S2/c26-20-3-1-2-4-22(20)33-23-21(29)15-25(27-24(23)30,18-9-14-32-16-18)17-5-7-19(8-6-17)28-10-12-31-13-11-28/h1-9,14,16,29H,10-13,15H2,(H,27,30)/t25-/m0/s1
Definition date:	2016-07-28
Last modified:	2016-09-09
Release date:	2016-09-14
Identifier:	(2~{S})-5-(2-chlorophenyl)sulfanyl-2-(4-morpholin-4-ylphenyl)-4-oxidanyl-2-thiophen-3-yl-1,3-dihydropyridin-6-one

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