PC-Compounds ::= { { id { id cid 70205822 }, atoms { aid { 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 }, element { cl, f, o, o, o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 21, 21, 22, 22, 23, 24, 24, 25, 25, 28, 28, 28, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 35 }, aid2 { 34, 36, 16, 21, 20, 28, 20, 23, 30, 12, 13, 16, 14, 15, 18, 26, 29, 27, 31, 58, 27, 29, 14, 37, 38, 15, 39, 40, 41, 42, 43, 44, 17, 45, 19, 46, 47, 20, 48, 49, 50, 51, 52, 22, 23, 24, 53, 25, 26, 27, 26, 54, 55, 56, 57, 59, 60, 61, 62, 32, 33, 34, 63, 35, 64, 36, 36, 65 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 16, above 3, top 7, bottom 17, below 45, parity any, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 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 }, conformers { { x { { 141059, 10, -4 }, { 158494, 10, -4 }, { 89282, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 124202, 10, -4 }, { 124087, 10, -4 }, { 133263, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 124202, 10, -4 }, { 2, 10, 0 }, { 133263, 10, -4 }, { 89282, 10, -4 }, { 132688, 10, -4 }, { 132573, 10, -4 }, { 141406, 10, -4 }, { 141175, 10, -4 }, { 150008, 10, -4 }, { 149892, 10, -4 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 80622, 10, -4 }, { 86728, 10, -4 }, { 82742, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 75062, 10, -4 }, { 66592, 10, -4 }, { 68862, 10, -4 }, { 106603, 10, -4 }, { 106603, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 118682, 10, -4 }, { 13862, 10, -3 }, { 95482, 10, -4 }, { 89282, 10, -4 }, { 83082, 10, -4 }, { 127168, 10, -4 }, { 141478, 10, -4 }, { 155413, 10, -4 } }, y { { -35272, 10, -4 }, { -25473, 10, -4 }, { 5272, 10, -4 }, { -9728, 10, -4 }, { 5272, 10, -4 }, { 25272, 10, -4 }, { 5272, 10, -4 }, { -4728, 10, -4 }, { 25619, 10, -4 }, { -5074, 10, -4 }, { 10064, 10, -4 }, { 10272, 10, -4 }, { -4728, 10, -4 }, { 5272, 10, -4 }, { -9728, 10, -4 }, { 10272, 10, -4 }, { 20272, 10, -4 }, { -9728, 10, -4 }, { 25272, 10, -4 }, { -4728, 10, -4 }, { 10272, 10, -4 }, { 5272, 10, -4 }, { 20272, 10, -4 }, { 10272, 10, -4 }, { 25272, 10, -4 }, { 20272, 10, -4 }, { 4926, 10, -4 }, { -4728, 10, -4 }, { 2048, 10, -3 }, { 35272, 10, -4 }, { -10174, 10, -4 }, { -20173, 10, -4 }, { -5274, 10, -4 }, { -25273, 10, -4 }, { -10374, 10, -4 }, { -20373, 10, -4 }, { 15022, 10, -4 }, { 15022, 10, -4 }, { -10554, 10, -4 }, { -3651, 10, -4 }, { 11098, 10, -4 }, { 4195, 10, -4 }, { -14477, 10, -4 }, { -14477, 10, -4 }, { 4072, 10, -4 }, { 19196, 10, -4 }, { 26098, 10, -4 }, { -14477, 10, -4 }, { -14477, 10, -4 }, { 30642, 10, -4 }, { 28372, 10, -4 }, { 19903, 10, -4 }, { -928, 10, -4 }, { 31472, 10, -4 }, { 641, 10, -4 }, { -1628, 10, -4 }, { -10097, 10, -4 }, { -8112, 10, -4 }, { 23601, 10, -4 }, { 35272, 10, -4 }, { 41472, 10, -4 }, { 35272, 10, -4 }, { -23211, 10, -4 }, { 925, 10, -4 }, { -7336, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 11, 11, 16, 21, 21, 22, 23, 24, 24, 25, 31, 31, 32, 33, 34, 35 }, aid2 { 26, 29, 27, 29, 17, 22, 23, 24, 25, 26, 27, 26, 32, 33, 34, 35, 36, 36 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 703, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 10 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 10 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07BB9000400000000000000000000000000000000003C78 81000000000000B1F400001F02100000000C0EE19E2E37FEF7C81400A80326F36C008288293127 A009D820BEEE988F6EE2C5FBFB9F3C2AEED01BDAE827B0D0130E20400102020240004080020404 048000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "methyl 2-[4-[1-[4-(3-chloro-4-fluoro-anilino)-7-methoxy-quinazolin-6-yl]oxypropyl]pi perazin-1-yl]acetate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-[1-[[4-(3-chloro-4-fluoroanilino)-7-methoxy-6-quinazo linyl]oxy]propyl]-1-piperazinyl]acetic acid methyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "methyl 2-[4-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]pipe razin-1-yl]acetate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "methyl 2-[4-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]pipe razin-1-yl]acetate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "methyl 2-[4-[1-[4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-7-methoxy-quinazolin-6-yl] oxypropyl]piperazin-1-yl]ethanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-[1-[4-(3-chloro-4-fluoro-anilino)-7-methoxy-quinazoli n-6-yl]oxypropyl]piperazino]acetic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C25H29ClFN5O4/c1-4-23(32-9-7-31(8-10-32)14-24(33) 35-3)36-22-12-17-20(13-21(22)34-2)28-15-29-25(17)30-16-5-6-19(27)18(26)11-16/h 5-6,11-13,15,23H,4,7-10,14H2,1-3H3,(H,28,29,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "WWJYOEDFWYKYRW-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 49, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "517.1892103" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C25H29ClFN5O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "518.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC(N1CCN(CC1)CC(=O)OC)OC2=C(C=C3C(=C2)C(=NC=N3)NC4=CC(=C( C=C4)F)Cl)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC(N1CCN(CC1)CC(=O)OC)OC2=C(C=C3C(=C2)C(=NC=N3)NC4=CC(=C( C=C4)F)Cl)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 89, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "517.1892103" } }, count { heavy-atom 36, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }