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6BK
6BK
Name:2-(3,4-dihydroxyphenyl)-5-hydroxy-4H-1-benzopyran-4-one
Formula:C15 H10 O5
SMILES:Oc1cc(ccc1O)C2=CC(=O)c3c(O2)cccc3O
InChi:InChI=1S/C15H10O5/c16-9-5-4-8(6-11(9)18)14-7-12(19)15-10(17)2-1-3-13(15)20-14/h1-7,16-18H
Definition date:2016-03-02
Last modified:2016-06-24
Release date:2016-06-29
Identifier:2-(3,4-dihydroxyphenyl)-5-hydroxy-4H-1-benzopyran-4-one
6BL
6BL
Name:1-methyl[2]benzopyrano[3,4-c]pyrazol-5(3H)-one
Formula:C11 H8 N2 O2
SMILES:Cc3c2c1c(cccc1)C(=O)Oc2nn3
InChi:InChI=1S/C11H8N2O2/c1-6-9-7-4-2-3-5-8(7)11(14)15-10(9)13-12-6/h2-5H,1H3,(H,12,13)
Definition date:2016-03-02
Last modified:2016-06-24
Release date:2016-06-29
Identifier:1-methyl[2]benzopyrano[3,4-c]pyrazol-5(3H)-one
6BU
6BU
Name:N-(6-{3-[(cyclopropylsulfonyl)amino]phenyl}-1H-indazol-3-yl)cyclopropanecarboxamide
Formula:C20 H20 N4 O3 S
SMILES:c3(ccc2c(NC(C1CC1)=O)nnc2c3)c5cccc(NS(=O)(=O)C4CC4)c5
InChi:InChI=1S/C20H20N4O3S/c25-20(12-4-5-12)21-19-17-9-6-14(11-18(17)22-23-19)13-2-1-3-15(10-13)24-28(26,27)16-7-8-16/h1-3,6,9-12,16,24H,4-5,7-8H2,(H2,21,22,23,25)
Definition date:2016-03-04
Last modified:2016-06-24
Release date:2016-06-29
Identifier:N-(6-{3-[(cyclopropylsulfonyl)amino]phenyl}-1H-indazol-3-yl)cyclopropanecarboxamide
6DT
6DT
Name:N-(4-((5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy)phenyl)-1H-benzimidazol-2-amine
Formula:C20 H16 N6 O
SMILES:Cn1ccc2ncnc(Oc3ccc(Nc4[nH]c5ccccc5n4)cc3)c12
InChi:InChI=1S/C20H16N6O/c1-26-11-10-17-18(26)19(22-12-21-17)27-14-8-6-13(7-9-14)23-20-24-15-4-2-3-5-16(15)25-20/h2-12H,1H3,(H2,23,24,25)
Definition date:2016-04-11
Last modified:2016-06-24
Release date:2016-06-29
Identifier:~{N}-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-1~{H}-benzimidazol-2-amine
6DV
6DV
Name:N~5~-{2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl}-2-(furan-2-yl)[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
Formula:C20 H21 F2 N9 O
SMILES:C4N(CCN(CCNc3nc(N)n1c(nc(n1)c2ccco2)n3)C4)c5ccc(cc5F)F
InChi:InChI=1S/C20H21F2N9O/c21-13-3-4-15(14(22)12-13)30-9-7-29(8-10-30)6-5-24-19-26-18(23)31-20(27-19)25-17(28-31)16-2-1-11-32-16/h1-4,11-12H,5-10H2,(H3,23,24,25,26,27,28)
Definition date:2016-03-18
Last modified:2016-06-24
Release date:2016-06-29
Identifier:N~5~-{2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl}-2-(furan-2-yl)[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
6DW
6DW
Name:1-(cyclopropylmethyl)-5-(2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-1-yl)ethoxy)-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one
Formula:C28 H27 N7 O2
SMILES:O=C1C(=CN(CC2CC2)N=C1c3ccnn3c4ccccc4)OCCN5CCn6c7ccccc7nc56
InChi:InChI=1S/C28H27N7O2/c36-27-25(37-17-16-32-14-15-34-23-9-5-4-8-22(23)30-28(32)34)19-33(18-20-10-11-20)31-26(27)24-12-13-29-35(24)21-6-2-1-3-7-21/h1-9,12-13,19-20H,10-11,14-18H2
Definition date:2016-04-11
Last modified:2016-06-24
Release date:2016-06-29
Identifier:1-(cyclopropylmethyl)-5-[2-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl)ethoxy]-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
6DX
6DX
Name:2-(furan-2-yl)-N~5~-[3-(4-phenylpiperazin-1-yl)propyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
Formula:C21 H25 N9 O
SMILES:C2N(CCN(c1ccccc1)C2)CCCNc5nc(N)n3c(nc(n3)c4ccco4)n5
InChi:InChI=1S/C21H25N9O/c22-19-25-20(26-21-24-18(27-30(19)21)17-8-4-15-31-17)23-9-5-10-28-11-13-29(14-12-28)16-6-2-1-3-7-16/h1-4,6-8,15H,5,9-14H2,(H3,22,23,24,25,26,27)
Definition date:2016-03-18
Last modified:2016-06-24
Release date:2016-06-29
Identifier:2-(furan-2-yl)-N~5~-[3-(4-phenylpiperazin-1-yl)propyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
6DY
6DY
Name:2-(furan-2-yl)-N~5~-[2-(4-phenylpiperidin-1-yl)ethyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
Formula:C21 H24 N8 O
SMILES:C1CN(CCC1c2ccccc2)CCNc5nc(N)n3c(nc(n3)c4ccco4)n5
InChi:InChI=1S/C21H24N8O/c22-19-25-20(26-21-24-18(27-29(19)21)17-7-4-14-30-17)23-10-13-28-11-8-16(9-12-28)15-5-2-1-3-6-15/h1-7,14,16H,8-13H2,(H3,22,23,24,25,26,27)
Definition date:2016-03-18
Last modified:2016-06-24
Release date:2016-06-29
Identifier:2-(furan-2-yl)-N~5~-[2-(4-phenylpiperidin-1-yl)ethyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
6DZ
6DZ
Name:2-(furan-2-yl)-N~5~-[2-(4-methylpiperazin-1-yl)ethyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
Formula:C15 H21 N9 O
SMILES:n1c(nn3c1nc(NCCN2CCN(C)CC2)nc3N)c4ccco4
InChi:InChI=1S/C15H21N9O/c1-22-6-8-23(9-7-22)5-4-17-14-19-13(16)24-15(20-14)18-12(21-24)11-3-2-10-25-11/h2-3,10H,4-9H2,1H3,(H3,16,17,18,19,20,21)
Definition date:2016-03-18
Last modified:2016-06-24
Release date:2016-06-29
Identifier:2-(furan-2-yl)-N~5~-[2-(4-methylpiperazin-1-yl)ethyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
6K9
6K9
Name:(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1~3,32~.1~3,33~.1~6,9~.1~12,16~.0~18,22~.0~29,36~.0~31,35~]hentetracontan-24-one (non-preferred name)
Formula:C40 H59 N O11
SMILES:C31C9OC2C1OC5(C2)OC9C4C(O3)CCC(O4)CC(CC8C(CC7C(/C(CC(CCC6C(CC(CC5)O6)=C)O7)C)=C)OC(C8OC)CC(CN)O)=O
InChi:InChI=1S/C40H59NO11/c1-19-11-24-5-7-28-20(2)12-26(45-28)9-10-40-17-33-36(51-40)37-38(50-33)39(52-40)35-29(49-37)8-6-25(47-35)13-22(42)14-27-31(16-30(46-24)21(19)3)48-32(34(27)44-4)15-23(43)18-41/h19,23-39,43H,2-3,5-18,41H2,1,4H3/t19-,23+,24+,25-,26+,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39+,40+/m1/s1
Definition date:2016-04-21
Last modified:2016-06-24
Release date:2016-06-29
Identifier:(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1~3,32~.1~3,33~.1~6,9~.1~12,16~.0~18,22~.0~29,36~.0~31,35~]hentetracontan-24-one (non-preferred name)
6KE
6KE
Name:(2S)-2-{[4-(4-chlorophenyl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propanamide
Formula:C20 H16 Cl N5 O4 S2
SMILES:c1(S(=O)(=O)N)ccc(cc1)NC(=O)C(SC=2NC(=O)C(=C(N=2)c3ccc(cc3)Cl)C#N)C
InChi:InChI=1S/C20H16ClN5O4S2/c1-11(18(27)24-14-6-8-15(9-7-14)32(23,29)30)31-20-25-17(16(10-22)19(28)26-20)12-2-4-13(21)5-3-12/h2-9,11H,1H3,(H,24,27)(H2,23,29,30)(H,25,26,28)/t11-/m0/s1
Definition date:2016-04-22
Last modified:2016-06-24
Release date:2016-06-29
Identifier:(2S)-2-{[4-(4-chlorophenyl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propanamide
6S1
6S1
Name:3-[3-[4-(1-azanylcyclobutyl)phenyl]-5-phenyl-imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
Formula:C27 H24 N6
SMILES:Nc1ncccc1c2nc3ccc(nc3n2c4ccc(cc4)C5(N)CCC5)c6ccccc6
InChi:InChI=1S/C27H24N6/c28-24-21(8-4-17-30-24)25-32-23-14-13-22(18-6-2-1-3-7-18)31-26(23)33(25)20-11-9-19(10-12-20)27(29)15-5-16-27/h1-4,6-14,17H,5,15-16,29H2,(H2,28,30)
Definition date:2016-06-09
Last modified:2016-06-24
Release date:2016-06-29
Identifier:3-[3-[4-(1-azanylcyclobutyl)phenyl]-5-phenyl-imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
KOH
KOH
Name:3-[2-chloranyl-4-(1~{H}-imidazol-2-yl)phenoxy]propanoic acid
Formula:C12 H11 Cl N2 O3
SMILES:OC(=O)CCOc1ccc(cc1Cl)c2[nH]ccn2
InChi:InChI=1S/C12H11ClN2O3/c13-9-7-8(12-14-4-5-15-12)1-2-10(9)18-6-3-11(16)17/h1-2,4-5,7H,3,6H2,(H,14,15)(H,16,17)
Definition date:2016-06-09
Last modified:2016-06-17
Release date:2016-06-22
Identifier:3-[2-chloranyl-4-(1~{H}-imidazol-2-yl)phenoxy]propanoic acid
L19
L19
Name:3-[5-cyclopropyl-3-(3-methoxypyridin-4-yl)-2-phenyl-1H-indol-1-yl]propanoic acid
Formula:C26 H24 N2 O3
SMILES:O=C(O)CCn1c5c(c(c1c2ccccc2)c3c(cncc3)OC)cc(C4CC4)cc5
InChi:InChI=1S/C26H24N2O3/c1-31-23-16-27-13-11-20(23)25-21-15-19(17-7-8-17)9-10-22(21)28(14-12-24(29)30)26(25)18-5-3-2-4-6-18/h2-6,9-11,13,15-17H,7-8,12,14H2,1H3,(H,29,30)
Definition date:2015-08-12
Last modified:2016-06-17
Release date:2016-06-22
Identifier:3-[5-cyclopropyl-3-(3-methoxypyridin-4-yl)-2-phenyl-1H-indol-1-yl]propanoic acid
L96
L96
Name:3-{5-cyclopropyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-(propan-2-yloxy)phenyl]-1H-indol-1-yl}propanoic acid
Formula:C28 H31 N3 O3
SMILES:O=C(O)CCn1c5c(c(c1c2cccc(c2)OC(C)C)c3c(nnc3C)C)cc(C4CC4)cc5
InChi:InChI=1S/C28H31N3O3/c1-16(2)34-22-7-5-6-21(14-22)28-27(26-17(3)29-30-18(26)4)23-15-20(19-8-9-19)10-11-24(23)31(28)13-12-25(32)33/h5-7,10-11,14-16,19H,8-9,12-13H2,1-4H3,(H,29,30)(H,32,33)
Definition date:2015-08-12
Last modified:2016-06-17
Release date:2016-06-22
Identifier:3-{5-cyclopropyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-(propan-2-yloxy)phenyl]-1H-indol-1-yl}propanoic acid
4V1
4V1
Name:2-(4-hydroxy-3,5-dimethylphenyl)-7-methyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
Formula:C18 H19 N3 O2 S
SMILES:N=1c3c(C(NC=1c2cc(C)c(O)c(C)c2)=O)c4c(s3)CN(CC4)C
InChi:InChI=1S/C18H19N3O2S/c1-9-6-11(7-10(2)15(9)22)16-19-17(23)14-12-4-5-21(3)8-13(12)24-18(14)20-16/h6-7,22H,4-5,8H2,1-3H3,(H,19,20,23)
Definition date:2015-06-04
Last modified:2016-06-17
Release date:2016-06-22
Identifier:2-(4-hydroxy-3,5-dimethylphenyl)-7-methyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
4XN
4XN
Name:6-{[(3R)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]methyl}-5-[4-(1-methyl-1H-indazol-5-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
Formula:C28 H29 N5 O2
SMILES:c1c(ccc2n(C)ncc12)c3ccc(cc3)C4=NC7(C(=O)N4CC5CN(CC5)C(=O)C6CC6)CC7
InChi:InChI=1S/C28H29N5O2/c1-31-24-9-8-22(14-23(24)15-29-31)19-2-4-20(5-3-19)25-30-28(11-12-28)27(35)33(25)17-18-10-13-32(16-18)26(34)21-6-7-21/h2-5,8-9,14-15,18,21H,6-7,10-13,16-17H2,1H3/t18-/m1/s1
Definition date:2015-06-17
Last modified:2016-06-17
Release date:2016-06-22
Identifier:6-{[(3R)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]methyl}-5-[4-(1-methyl-1H-indazol-5-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
K56
K56
Name:3-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-1,4-dihydroquinazolin-2-one
Formula:C24 H27 N5 O3
SMILES:COc1cc2ncnc(N3CCC(CC3)CN4Cc5ccccc5NC4=O)c2cc1OC
InChi:InChI=1S/C24H27N5O3/c1-31-21-11-18-20(12-22(21)32-2)25-15-26-23(18)28-9-7-16(8-10-28)13-29-14-17-5-3-4-6-19(17)27-24(29)30/h3-6,11-12,15-16H,7-10,13-14H2,1-2H3,(H,27,30)
Definition date:2015-11-19
Last modified:2016-06-17
Release date:2016-06-22
Identifier:3-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-1,4-dihydroquinazolin-2-one
57P
57P
Name:3-(5-cyclopropyl-2,3-diphenyl-1H-indol-1-yl)propanoic acid
Formula:C26 H23 N O2
SMILES:c25c(n(CCC(=O)O)c(c1ccccc1)c2c3ccccc3)ccc(C4CC4)c5
InChi:InChI=1S/C26H23NO2/c28-24(29)15-16-27-23-14-13-21(18-11-12-18)17-22(23)25(19-7-3-1-4-8-19)26(27)20-9-5-2-6-10-20/h1-10,13-14,17-18H,11-12,15-16H2,(H,28,29)
Definition date:2015-08-12
Last modified:2016-06-17
Release date:2016-06-22
Identifier:3-(5-cyclopropyl-2,3-diphenyl-1H-indol-1-yl)propanoic acid
57Q
57Q
Name:3-(2-phenyl-1H-indol-1-yl)propanoic acid
Formula:C17 H15 N O2
SMILES:O=C(CCn1c(cc2c1cccc2)c3ccccc3)O
InChi:InChI=1S/C17H15NO2/c19-17(20)10-11-18-15-9-5-4-8-14(15)12-16(18)13-6-2-1-3-7-13/h1-9,12H,10-11H2,(H,19,20)
Definition date:2015-08-12
Last modified:2016-06-17
Release date:2016-06-22
Identifier:3-(2-phenyl-1H-indol-1-yl)propanoic acid
5GD
5GD
Name:2-{3,5-dimethyl-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-5,7-dimethoxyquinazolin-4(3H)-one
Formula:C24 H29 N3 O4
SMILES:c21cc(OC)cc(c1C(NC(=N2)c4cc(C)c(OCCN3CCCC3)c(C)c4)=O)OC
InChi:InChI=1S/C24H29N3O4/c1-15-11-17(12-16(2)22(15)31-10-9-27-7-5-6-8-27)23-25-19-13-18(29-3)14-20(30-4)21(19)24(28)26-23/h11-14H,5-10H2,1-4H3,(H,25,26,28)
Definition date:2015-09-23
Last modified:2016-06-17
Release date:2016-06-22
Identifier:2-{3,5-dimethyl-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-5,7-dimethoxyquinazolin-4(3H)-one
5WJ
5WJ
Name:~{N}-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide
Formula:C23 H26 N4 O5 S
SMILES:COc1ccc(cc1NC(=O)CC2=NNC(=O)c3ccccc23)[S](=O)(=O)N4CCCCCC4
InChi:InChI=1S/C23H26N4O5S/c1-32-21-11-10-16(33(30,31)27-12-6-2-3-7-13-27)14-20(21)24-22(28)15-19-17-8-4-5-9-18(17)23(29)26-25-19/h4-5,8-11,14H,2-3,6-7,12-13,15H2,1H3,(H,24,28)(H,26,29)
Definition date:2015-12-15
Last modified:2016-06-17
Release date:2016-06-22
Identifier:~{N}-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide
O80
O80
Name:N,N-dimethyl-1-[9-(2,2,2-trifluoroethyl)-9H-carbazol-3-yl]methanamine
Formula:C17 H17 F3 N2
SMILES:c12n(c3c(c1cccc2)cc(cc3)CN(C)C)CC(F)(F)F
InChi:InChI=1S/C17H17F3N2/c1-21(2)10-12-7-8-16-14(9-12)13-5-3-4-6-15(13)22(16)11-17(18,19)20/h3-9H,10-11H2,1-2H3
Definition date:2016-05-16
Last modified:2016-06-17
Release date:2016-06-22
Identifier:N,N-dimethyl-1-[9-(2,2,2-trifluoroethyl)-9H-carbazol-3-yl]methanamine
O82
O82
Name:1-[9-(2-fluoroethyl)-9H-carbazol-3-yl]-N-methylmethanamine
Formula:C16 H17 F N2
SMILES:c12n(c3c(c1cccc2)cc(cc3)CNC)CCF
InChi:InChI=1S/C16H17FN2/c1-18-11-12-6-7-16-14(10-12)13-4-2-3-5-15(13)19(16)9-8-17/h2-7,10,18H,8-9,11H2,1H3
Definition date:2016-05-16
Last modified:2016-06-17
Release date:2016-06-22
Identifier:1-[9-(2-fluoroethyl)-9H-carbazol-3-yl]-N-methylmethanamine
O83
O83
Name:1-[9-(2,2-difluoroethyl)-9H-carbazol-3-yl]-N-methylmethanamine
Formula:C16 H16 F2 N2
SMILES:c12n(c3c(c1cccc2)cc(cc3)CNC)CC(F)F
InChi:InChI=1S/C16H16F2N2/c1-19-9-11-6-7-15-13(8-11)12-4-2-3-5-14(12)20(15)10-16(17)18/h2-8,16,19H,9-10H2,1H3
Definition date:2016-05-16
Last modified:2016-06-17
Release date:2016-06-22
Identifier:1-[9-(2,2-difluoroethyl)-9H-carbazol-3-yl]-N-methylmethanamine

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