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BHV
BHV
Name:tert-butyl 4-(2-{3-[3-{[(3-methylbut-2-enoyl)amino]methyl}-4-(trifluoromethyl)phenyl]-1-[3-(morpholin-4-yl)propyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}-2-oxoethyl)piperidine-1-carboxylate
Formula:C38 H53 F3 N6 O5
SMILES:C(NC(C=C(/C)C)=O)c1cc(ccc1C(F)(F)F)c3c4c(n(CCCN2CCOCC2)n3)CCN(C4)C(=O)CC5CCN(CC5)C(OC(C)(C)C)=O
InChi:InChI=1S/C38H53F3N6O5/c1-26(2)21-33(48)42-24-29-23-28(7-8-31(29)38(39,40)41)35-30-25-46(16-11-32(30)47(43-35)13-6-12-44-17-19-51-20-18-44)34(49)22-27-9-14-45(15-10-27)36(50)52-37(3,4)5/h7-8,21,23,27H,6,9-20,22,24-25H2,1-5H3,(H,42,48)
Definition date:2017-08-08
Last modified:2017-12-15
Release date:2017-12-20
Identifier:tert-butyl 4-(2-{3-[3-{[(3-methylbut-2-enoyl)amino]methyl}-4-(trifluoromethyl)phenyl]-1-[3-(morpholin-4-yl)propyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}-2-oxoethyl)piperidine-1-carboxylate
BJD
BJD
Name:N-benzyl-1-{2-chloro-5-[(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]phenyl}methanamine
Formula:C36 H39 Cl2 N5 O3 S
SMILES:Clc1c(cc(cc1)C#Cc2c(ccc(c2)c4c3CN(S(=O)(=O)C)CCc3n(n4)CCCN5CCOCC5)Cl)CNCc6ccccc6
InChi:InChI=1S/C36H39Cl2N5O3S/c1-47(44,45)42-17-14-35-32(26-42)36(40-43(35)16-5-15-41-18-20-46-21-19-41)30-11-13-33(37)29(23-30)10-8-27-9-12-34(38)31(22-27)25-39-24-28-6-3-2-4-7-28/h2-4,6-7,9,11-13,22-23,39H,5,14-21,24-26H2,1H3
Definition date:2017-08-08
Last modified:2017-12-15
Release date:2017-12-20
Identifier:N-benzyl-1-{2-chloro-5-[(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]phenyl}methanamine
BJJ
BJJ
Name:N-benzyl-1-{2-chloro-5-[2-(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethyl]phenyl}methanamine
Formula:C36 H43 Cl2 N5 O3 S
SMILES:c12CN(CCc1n(nc2c3ccc(Cl)c(c3)CCc4ccc(c(c4)CNCc5ccccc5)Cl)CCCN6CCOCC6)S(C)(=O)=O
InChi:InChI=1S/C36H43Cl2N5O3S/c1-47(44,45)42-17-14-35-32(26-42)36(40-43(35)16-5-15-41-18-20-46-21-19-41)30-11-13-33(37)29(23-30)10-8-27-9-12-34(38)31(22-27)25-39-24-28-6-3-2-4-7-28/h2-4,6-7,9,11-13,22-23,39H,5,8,10,14-21,24-26H2,1H3
Definition date:2017-08-08
Last modified:2017-12-15
Release date:2017-12-20
Identifier:N-benzyl-1-{2-chloro-5-[2-(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethyl]phenyl}methanamine
BJS
BJS
Name:2-(3-[3-({3-[(benzylamino)methyl]-4-chlorophenyl}ethynyl)-4-chlorophenyl]-1-{3-[(3S)-3-methylmorpholin-4-yl]propyl}-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-2-oxoacetamide
Formula:C38 H40 Cl2 N6 O3
SMILES:C(CCn2c1c(CN(C(C(=O)N)=O)CC1)c(n2)c3cc(c(cc3)Cl)C#Cc4ccc(c(c4)CNCc5ccccc5)Cl)N6CCOCC6C
InChi:InChI=1S/C38H40Cl2N6O3/c1-26-25-49-19-18-44(26)15-5-16-46-35-14-17-45(38(48)37(41)47)24-32(35)36(43-46)30-11-13-33(39)29(21-30)10-8-27-9-12-34(40)31(20-27)23-42-22-28-6-3-2-4-7-28/h2-4,6-7,9,11-13,20-21,26,42H,5,14-19,22-25H2,1H3,(H2,41,47)/t26-/m0/s1
Definition date:2017-08-08
Last modified:2017-12-15
Release date:2017-12-20
Identifier:2-(3-[3-({3-[(benzylamino)methyl]-4-chlorophenyl}ethynyl)-4-chlorophenyl]-1-{3-[(3S)-3-methylmorpholin-4-yl]propyl}-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-2-oxoacetamide
BJV
BJV
Name:N-benzyl-1-{5-[(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]-2-methoxyphenyl}methanamine
Formula:C37 H42 Cl N5 O4 S
SMILES:C1CN(CCO1)CCCn5c6c(c(c2ccc(c(c2)C#Cc3ccc(c(c3)CNCc4ccccc4)OC)Cl)n5)CN(CC6)S(C)(=O)=O
InChi:InChI=1S/C37H42ClN5O4S/c1-46-36-14-10-28(23-32(36)26-39-25-29-7-4-3-5-8-29)9-11-30-24-31(12-13-34(30)38)37-33-27-42(48(2,44)45)18-15-35(33)43(40-37)17-6-16-41-19-21-47-22-20-41/h3-5,7-8,10,12-14,23-24,39H,6,15-22,25-27H2,1-2H3
Definition date:2017-08-08
Last modified:2017-12-15
Release date:2017-12-20
Identifier:N-benzyl-1-{5-[(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]-2-methoxyphenyl}methanamine
9QA
9QA
Name:7-chloro-3-{[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl}quinazolin-4(3H)-one
Formula:C23 H24 Cl N3 O3
SMILES:c1ccc(cc1)CCC(N2CCC(CC2)(CN4C=Nc3cc(Cl)ccc3C4=O)O)=O
InChi:InChI=1S/C23H24ClN3O3/c24-18-7-8-19-20(14-18)25-16-27(22(19)29)15-23(30)10-12-26(13-11-23)21(28)9-6-17-4-2-1-3-5-17/h1-5,7-8,14,16,30H,6,9-13,15H2
Definition date:2017-05-24
Last modified:2017-12-15
Release date:2017-12-20
Identifier:7-chloro-3-{[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl}quinazolin-4(3H)-one
9QD
9QD
Name:N-[3-({4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl}methyl)-4-oxo-3,4-dihydroquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide
Formula:C32 H42 N6 O4
SMILES:N4(CCC(CN2C=Nc3cc(NC(=O)CCN1CCN(C)CC1)ccc3C2=O)(CC4)O)C(=O)CC(c5ccccc5)C
InChi:InChI=1S/C32H42N6O4/c1-24(25-6-4-3-5-7-25)20-30(40)37-14-11-32(42,12-15-37)22-38-23-33-28-21-26(8-9-27(28)31(38)41)34-29(39)10-13-36-18-16-35(2)17-19-36/h3-9,21,23-24,42H,10-20,22H2,1-2H3,(H,34,39)/t24-/m1/s1
Definition date:2017-05-24
Last modified:2017-12-15
Release date:2017-12-20
Identifier:N-[3-({4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl}methyl)-4-oxo-3,4-dihydroquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide
A9Q
A9Q
Name:3-(2,5-Dimethoxybenzyl)-7-sulfamoyloxy-6-methoxy-3,4-dihydroquinazolin-2(1H)-one
Formula:C18 H21 N3 O7 S
SMILES:COc1ccc(OC)c(CN2Cc3cc(OC)c(O[S](N)(=O)=O)cc3NC2=O)c1
InChi:InChI=1S/C18H21N3O7S/c1-25-13-4-5-15(26-2)12(6-13)10-21-9-11-7-16(27-3)17(28-29(19,23)24)8-14(11)20-18(21)22/h4-8H,9-10H2,1-3H3,(H,20,22)(H2,19,23,24)
Definition date:2017-08-18
Last modified:2017-12-15
Release date:2017-12-20
Identifier:[3-[(2,5-dimethoxyphenyl)methyl]-6-methoxy-2-oxidanylidene-1,4-dihydroquinazolin-7-yl] sulfamate
9HS
9HS
Name:7-chloro-3-({4-hydroxy-1-[(3S)-3-phenylbutanoyl]piperidin-4-yl}methyl)quinazolin-4(3H)-one
Formula:C24 H26 Cl N3 O3
SMILES:c1c(ccc2C(=O)N(C=Nc12)CC3(CCN(CC3)C(CC(c4ccccc4)C)=O)O)Cl
InChi:InChI=1S/C24H26ClN3O3/c1-17(18-5-3-2-4-6-18)13-22(29)27-11-9-24(31,10-12-27)15-28-16-26-21-14-19(25)7-8-20(21)23(28)30/h2-8,14,16-17,31H,9-13,15H2,1H3/t17-/m0/s1
Definition date:2017-05-12
Last modified:2017-12-15
Release date:2017-12-20
Identifier:7-chloro-3-({4-hydroxy-1-[(3S)-3-phenylbutanoyl]piperidin-4-yl}methyl)quinazolin-4(3H)-one
I0D
I0D
Name:4-chloranyl-2-methyl-5-[(2-methyl-3,4-dihydro-1~{H}-isoquinolin-5-yl)amino]pyridazin-3-one
Formula:C15 H17 Cl N4 O
SMILES:CN1CCc2c(C1)cccc2NC3=C(Cl)C(=O)N(C)N=C3
InChi:InChI=1S/C15H17ClN4O/c1-19-7-6-11-10(9-19)4-3-5-12(11)18-13-8-17-20(2)15(21)14(13)16/h3-5,8,18H,6-7,9H2,1-2H3
Definition date:2016-12-06
Last modified:2017-12-15
Release date:2017-12-20
Identifier:4-chloranyl-2-methyl-5-[(2-methyl-3,4-dihydro-1~{H}-isoquinolin-5-yl)amino]pyridazin-3-one
E4S
E4S
Name:5-{2-amino-1-[4-(morpholin-4-yl)phenyl]-1H-benzimidazol-6-yl}-N-(2-fluorophenyl)-2-methoxypyridine-3-sulfonamide
Formula:C29 H27 F N6 O4 S
SMILES:COc2c(S(Nc1c(cccc1)F)(=O)=O)cc(cn2)c3cc4c(cc3)nc(n4c5ccc(cc5)N6CCOCC6)N
InChi:InChI=1S/C29H27FN6O4S/c1-39-28-27(41(37,38)34-24-5-3-2-4-23(24)30)17-20(18-32-28)19-6-11-25-26(16-19)36(29(31)33-25)22-9-7-21(8-10-22)35-12-14-40-15-13-35/h2-11,16-18,34H,12-15H2,1H3,(H2,31,33)
Definition date:2017-12-04
Last modified:2017-12-08
Release date:2017-12-13
Identifier:5-{2-amino-1-[4-(morpholin-4-yl)phenyl]-1H-benzimidazol-6-yl}-N-(2-fluorophenyl)-2-methoxypyridine-3-sulfonamide
7VF
7VF
Name:4-(3-methyl-4-oxidanyl-phenyl)quinolin-7-ol
Formula:C16 H13 N O2
SMILES:Cc1cc(ccc1O)c2ccnc3cc(O)ccc23
InChi:InChI=1S/C16H13NO2/c1-10-8-11(2-5-16(10)19)13-6-7-17-15-9-12(18)3-4-14(13)15/h2-9,18-19H,1H3
Definition date:2017-01-19
Last modified:2017-12-08
Release date:2017-12-13
Identifier:4-(3-methyl-4-oxidanyl-phenyl)quinolin-7-ol
8V5
8V5
Name:5-(2-morpholin-4-ylcarbonyl-1,3-oxazol-5-yl)thiophene-2-sulfonamide
Formula:C12 H13 N3 O5 S2
SMILES:N[S](=O)(=O)c1sc(cc1)c2oc(nc2)C(=O)N3CCOCC3
InChi:InChI=1S/C12H13N3O5S2/c13-22(17,18)10-2-1-9(21-10)8-7-14-11(20-8)12(16)15-3-5-19-6-4-15/h1-2,7H,3-6H2,(H2,13,17,18)
Definition date:2017-03-10
Last modified:2017-12-01
Release date:2017-12-06
Identifier:5-(2-morpholin-4-ylcarbonyl-1,3-oxazol-5-yl)thiophene-2-sulfonamide
6R1
6R1
Name:~{N}-(4-morpholin-4-ylcyclohexyl)-5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
Formula:C21 H31 N5 O2
SMILES:C1CC(CCO1)c2c[nH]c3ncnc(N[CH]4CC[CH](CC4)N5CCOCC5)c23
InChi:InChI=1S/C21H31N5O2/c1-3-17(26-7-11-28-12-8-26)4-2-16(1)25-21-19-18(15-5-9-27-10-6-15)13-22-20(19)23-14-24-21/h13-17H,1-12H2,(H2,22,23,24,25)/t16-,17-
Definition date:2016-05-26
Last modified:2017-12-01
Release date:2017-12-06
Identifier:~{N}-(4-morpholin-4-ylcyclohexyl)-5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
DL1
DL1
Name:N-[2-methoxy-4-(morpholin-4-yl)phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
Formula:C20 H21 N5 O3
SMILES:C1COCCN1c2ccc(c(c2)OC)NC(=O)c3cccc(n3)c4nncc4
InChi:InChI=1S/C20H21N5O3/c1-27-19-13-14(25-9-11-28-12-10-25)5-6-17(19)23-20(26)18-4-2-3-15(22-18)16-7-8-21-24-16/h2-8,13H,9-12H2,1H3,(H,21,24)(H,23,26)
Definition date:2017-10-30
Last modified:2017-12-01
Release date:2017-12-06
Identifier:N-[2-methoxy-4-(morpholin-4-yl)phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
70K
70K
Name:6-Hydroxy-3-(piperidine-1-carbonyl)-1H-indazole-5-carboxylic acid methyl-(4-morpholin-4-yl-phenyl)-amide
Formula:C25 H29 N5 O4
SMILES:CN(C(=O)c1cc2c([nH]nc2cc1O)C(=O)N3CCCCC3)c4ccc(cc4)N5CCOCC5
InChi:InChI=1S/C25H29N5O4/c1-28(17-5-7-18(8-6-17)29-11-13-34-14-12-29)24(32)20-15-19-21(16-22(20)31)26-27-23(19)25(33)30-9-3-2-4-10-30/h5-8,15-16,31H,2-4,9-14H2,1H3,(H,26,27)
Definition date:2016-08-08
Last modified:2017-11-24
Release date:2017-11-29
Identifier:~{N}-methyl-~{N}-(4-morpholin-4-ylphenyl)-6-oxidanyl-3-piperidin-1-ylcarbonyl-2~{H}-indazole-5-carboxamide
70L
70L
Name:1-[2-Amino-4-(1,3-dihydro-isoindole-2-carbonyl)-quinazolin-6-yl]-cyclobutanecarboxylic acid ethylamide
Formula:C24 H25 N5 O2
SMILES:CCNC(=O)C1(CCC1)c2ccc3nc(N)nc(C(=O)N4Cc5ccccc5C4)c3c2
InChi:InChI=1S/C24H25N5O2/c1-2-26-22(31)24(10-5-11-24)17-8-9-19-18(12-17)20(28-23(25)27-19)21(30)29-13-15-6-3-4-7-16(15)14-29/h3-4,6-9,12H,2,5,10-11,13-14H2,1H3,(H,26,31)(H2,25,27,28)
Definition date:2016-08-08
Last modified:2017-11-24
Release date:2017-11-29
Identifier:1-[2-azanyl-4-(1,3-dihydroisoindol-2-ylcarbonyl)quinazolin-6-yl]-~{N}-ethyl-cyclobutane-1-carboxamide
70N
70N
Name:[2-azanyl-6-[4,5-bis(fluoranyl)-2-(4-methylpiperazin-1-yl)sulfonyl-phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
Formula:C28 H26 F2 N6 O3 S
SMILES:CN1CCN(CC1)[S](=O)(=O)c2cc(F)c(F)cc2c3ccc4nc(N)nc(C(=O)N5Cc6ccccc6C5)c4c3
InChi:InChI=1S/C28H26F2N6O3S/c1-34-8-10-36(11-9-34)40(38,39)25-14-23(30)22(29)13-20(25)17-6-7-24-21(12-17)26(33-28(31)32-24)27(37)35-15-18-4-2-3-5-19(18)16-35/h2-7,12-14H,8-11,15-16H2,1H3,(H2,31,32,33)
Definition date:2016-08-08
Last modified:2017-11-24
Release date:2017-11-29
Identifier:[2-azanyl-6-[4,5-bis(fluoranyl)-2-(4-methylpiperazin-1-yl)sulfonyl-phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
70Z
70Z
Name:~{N}3-butyl-~{N}3,~{N}5-dimethyl-~{N}5-(4-morpholin-4-ylphenyl)-6-oxidanyl-2~{H}-indazole-3,5-dicarboxamide
Formula:C25 H31 N5 O4
SMILES:CCCCN(C)C(=O)c1[nH]nc2cc(O)c(cc12)C(=O)N(C)c3ccc(cc3)N4CCOCC4
InChi:InChI=1S/C25H31N5O4/c1-4-5-10-28(2)25(33)23-19-15-20(22(31)16-21(19)26-27-23)24(32)29(3)17-6-8-18(9-7-17)30-11-13-34-14-12-30/h6-9,15-16,31H,4-5,10-14H2,1-3H3,(H,26,27)
Definition date:2016-08-09
Last modified:2017-11-24
Release date:2017-11-29
Identifier:~{N}3-butyl-~{N}3,~{N}5-dimethyl-~{N}5-(4-morpholin-4-ylphenyl)-6-oxidanyl-2~{H}-indazole-3,5-dicarboxamide
H91
H91
Name:9-(3,5-dichloro-4-hydroxyphenyl)-1-{trans-4-[(dimethylamino)methyl]cyclohexyl}-3,4-dihydropyrimido[5,4-c]quinolin-2(1H)-one
Formula:C26 H28 Cl2 N4 O2
SMILES:N(C)(CC5CCC(N1c3c(CNC1=O)cnc2ccc(cc23)c4cc(c(c(c4)Cl)O)Cl)CC5)C
InChi:InChI=1S/C26H28Cl2N4O2/c1-31(2)14-15-3-6-19(7-4-15)32-24-18(13-30-26(32)34)12-29-23-8-5-16(9-20(23)24)17-10-21(27)25(33)22(28)11-17/h5,8-12,15,19,33H,3-4,6-7,13-14H2,1-2H3,(H,30,34)/t15-,19-
Definition date:2016-11-15
Last modified:2017-11-17
Release date:2017-11-22
Identifier:9-(3,5-dichloro-4-hydroxyphenyl)-1-{trans-4-[(dimethylamino)methyl]cyclohexyl}-3,4-dihydropyrimido[5,4-c]quinolin-2(1H)-one
DYJ
DYJ
Name:1-[(2E)-4-carboxy-4-oxobut-2-en-2-yl]-L-proline
Formula:C10 H13 N O5
SMILES:O=C(C1N(/C(C)=C/C(C(=O)O)=O)CCC1)O
InChi:InChI=1S/C10H13NO5/c1-6(5-8(12)10(15)16)11-4-2-3-7(11)9(13)14/h5,7H,2-4H2,1H3,(H,13,14)(H,15,16)/b6-5+/t7-/m0/s1
Definition date:2017-11-16
Last modified:2017-11-17
Release date:2017-11-22
Identifier:1-[(2E)-4-carboxy-4-oxobut-2-en-2-yl]-L-proline
7JQ
7JQ
Name:6-(4-fluorophenyl)quinazolin-8-ol
Formula:C14 H9 F N2 O
SMILES:Oc1cc(cc2cncnc12)c3ccc(F)cc3
InChi:InChI=1S/C14H9FN2O/c15-12-3-1-9(2-4-12)10-5-11-7-16-8-17-14(11)13(18)6-10/h1-8,18H
Definition date:2016-11-02
Last modified:2017-11-17
Release date:2017-11-22
Identifier:6-(4-fluorophenyl)quinazolin-8-ol
7JS
7JS
Name:6-(4-fluorophenyl)quinolin-8-ol
Formula:C15 H10 F N O
SMILES:Oc1cc(cc2cccnc12)c3ccc(F)cc3
InChi:InChI=1S/C15H10FNO/c16-13-5-3-10(4-6-13)12-8-11-2-1-7-17-15(11)14(18)9-12/h1-9,18H
Definition date:2016-11-02
Last modified:2017-11-17
Release date:2017-11-22
Identifier:6-(4-fluorophenyl)quinolin-8-ol
7JW
7JW
Name:7-(4-fluorophenyl)quinoxalin-5-ol
Formula:C14 H9 F N2 O
SMILES:Oc1cc(cc2nccnc12)c3ccc(F)cc3
InChi:InChI=1S/C14H9FN2O/c15-11-3-1-9(2-4-11)10-7-12-14(13(18)8-10)17-6-5-16-12/h1-8,18H
Definition date:2016-11-02
Last modified:2017-11-17
Release date:2017-11-22
Identifier:7-(4-fluorophenyl)quinoxalin-5-ol
7JX
7JX
Name:6-bromanyl-3-chloranyl-quinolin-8-ol
Formula:C9 H5 Br Cl N O
SMILES:Oc1cc(Br)cc2cc(Cl)cnc12
InChi:InChI=1S/C9H5BrClNO/c10-6-1-5-2-7(11)4-12-9(5)8(13)3-6/h1-4,13H
Definition date:2016-11-02
Last modified:2017-11-17
Release date:2017-11-22
Identifier:6-bromanyl-3-chloranyl-quinolin-8-ol

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