69056963 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 17 16 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 5 6 6 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 20 20 21 22 22 23 23 24 25 26 26 26 27 27 28 28 28 29 29 29 31 31 31 32 33 34 35 36 36 37 38 38 39 40 40 40 41 21 7 8 27 40 14 20 19 52 19 32 33 17 18 19 23 30 59 26 28 62 30 41 35 41 15 16 42 17 43 44 18 45 46 47 48 49 50 21 22 24 25 51 24 25 53 54 27 55 56 57 58 32 60 61 30 34 35 33 34 38 36 37 63 39 37 64 65 39 66 67 68 69 70 71 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 12.3832 2.9136 14.1267 18.4739 17.6252 7.101 2 3.8271 16.7419 10.6859 4.7215 11.6036 10.6975 14.9984 15.8586 15.01 16.7304 15.8817 17.6137 13.2665 12.3947 13.2781 11.5461 11.5346 12.4179 4.3148 3.3203 5.7161 9.8036 10.6975 8.0715 6.1228 7.2055 8.9375 9.8036 5.6228 6.2919 8.0715 8.9375 2.5068 11.6036 14.4651 15.4546 16.2516 14.8047 14.3982 16.9357 17.3421 16.2857 15.4887 13.8185 19.0143 10.9941 12.425 4.2716 4.9164 3.3635 2.7187 10.1454 5.6728 6.3177 4.3571 8.9375 5.0062 6.163 7.5346 8.9375 1.9404 2.2546 3.0732 12.1393 -2.5389 -2.6366 -1.559 -0.1092 1.4007 0.521 -2.2299 -3.0434 -0.0892 0.4809 -0.705 1.9947 3.5502 -1.0691 -1.579 -0.0691 -1.0891 0.4208 0.4008 -1.049 -1.539 -0.0491 -0.0291 -1.029 0.4609 -1.6186 -1.7231 -0.6005 2.0155 1.4808 2.0155 0.3131 1.5155 1.5155 3.0155 1.1791 1.9222 3.0155 3.5155 -3.5502 3.0363 -0.7529 -2.0494 -2.0586 0.5159 -0.1697 -1.6741 -0.9885 0.8911 0.9004 0.2547 0.1946 -1.3328 1.0808 -2.237 -1.7685 -1.1046 -1.5731 0.1771 -1.219 -0.7505 -0.2034 0.8955 1.2439 2.5287 3.3255 4.1355 -3.298 -4.1166 -3.8023 3.3484 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 12 12 13 13 20 20 21 22 23 23 29 29 29 31 31 32 33 35 36 38 32 33 30 41 35 41 21 22 24 25 24 25 30 34 35 34 38 36 37 39 37 39 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 964 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB8004400000000000000000000000001200000003C7881000000000000B1FC00001E06100800000C1EE5DE26B7FEF7C8164AA803A6737C70C288293527F009D8A1BE6FD88E2EF3C5FFFB873D28EED613D8E9A7B8D9F39E08400200020208001080040004041000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-chloro-4-[[6-[5-[(2-methylsulfonylethylamino)methyl]-2-furyl]quinazolin-4-yl]amino]phenoxy]piperidine-1-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-chloro-4-[[6-[5-[(2-methylsulfonylethylamino)methyl]-2-furanyl]-4-quinazolinyl]amino]phenoxy]-1-piperidinecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-chloro-4-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-yl]amino]phenoxy]piperidine-1-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-chloro-4-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-yl]amino]phenoxy]piperidine-1-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-chloranyl-4-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-yl]amino]phenoxy]piperidine-1-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[2-chloro-4-[[6-[5-[(2-mesylethylamino)methyl]-2-furyl]quinazolin-4-yl]amino]phenoxy]piperidine-1-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H30ClN5O6S/c1-41(37,38)13-10-30-16-21-4-7-25(40-21)18-2-5-24-22(14-18)27(32-17-31-24)33-19-3-6-26(23(29)15-19)39-20-8-11-34(12-9-20)28(35)36/h2-7,14-15,17,20,30H,8-13,16H2,1H3,(H,35,36)(H,31,32,33) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LZBRVTDDGYWQET-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 599.1605326 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H30ClN5O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 600.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CS(=O)(=O)CCNCC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OC5CCN(CC5)C(=O)O)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CS(=O)(=O)CCNCC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OC5CCN(CC5)C(=O)O)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 155 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 599.1605326 41 0 0 0 0 0 0 0 1 -1