PC-Compounds ::= { { id { id cid 70136208 }, 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 }, element { cl, cl, o, o, o, o, 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, 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, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 22, 24, 26, 26, 27, 28, 28, 28, 29, 29, 30, 31, 32, 32, 34, 34, 34 }, aid2 { 30, 33, 17, 50, 18, 19, 20, 28, 31, 34, 11, 12, 16, 23, 27, 25, 26, 53, 25, 27, 13, 35, 36, 14, 37, 38, 15, 39, 40, 15, 41, 42, 43, 44, 17, 45, 46, 18, 47, 48, 49, 20, 21, 24, 23, 51, 23, 24, 25, 52, 29, 30, 54, 55, 56, 57, 31, 58, 32, 33, 33, 59, 60, 61, 62 }, order { single, single, single, single, single, 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, double, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 3, top 16, bottom 18, below 47, 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 }, conformers { { x { { 89214, 10, -4 }, { 123853, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 124084, 10, -4 }, { 3732, 10, -3 }, { 89561, 10, -4 }, { 89446, 10, -4 }, { 98622, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 89561, 10, -4 }, { 98047, 10, -4 }, { 98622, 10, -4 }, { 54641, 10, -4 }, { 106765, 10, -4 }, { 97932, 10, -4 }, { 115367, 10, -4 }, { 106534, 10, -4 }, { 115251, 10, -4 }, { 132686, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 45981, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 84041, 10, -4 }, { 103979, 10, -4 }, { 48441, 10, -4 }, { 54641, 10, -4 }, { 60841, 10, -4 }, { 106837, 10, -4 }, { 106462, 10, -4 }, { 129524, 10, -4 }, { 138019, 10, -4 }, { 135848, 10, -4 } }, y { { -47472, 10, -4 }, { -47873, 10, -4 }, { 12873, 10, -4 }, { 2873, 10, -4 }, { -17127, 10, -4 }, { -27874, 10, -4 }, { 32873, 10, -4 }, { 3219, 10, -4 }, { -27473, 10, -4 }, { -12336, 10, -4 }, { 42873, 10, -4 }, { 27873, 10, -4 }, { 47873, 10, -4 }, { 32873, 10, -4 }, { 42873, 10, -4 }, { 27873, 10, -4 }, { 17873, 10, -4 }, { 12873, 10, -4 }, { -2127, 10, -4 }, { -12127, 10, -4 }, { 2873, 10, -4 }, { -12127, 10, -4 }, { -2127, 10, -4 }, { -17127, 10, -4 }, { -17474, 10, -4 }, { -32573, 10, -4 }, { -1919, 10, -4 }, { -27127, 10, -4 }, { -27674, 10, -4 }, { -42572, 10, -4 }, { -32773, 10, -4 }, { -47672, 10, -4 }, { -42773, 10, -4 }, { -32974, 10, -4 }, { 41796, 10, -4 }, { 48699, 10, -4 }, { 23123, 10, -4 }, { 23123, 10, -4 }, { 52622, 10, -4 }, { 52622, 10, -4 }, { 33949, 10, -4 }, { 27046, 10, -4 }, { 48699, 10, -4 }, { 41796, 10, -4 }, { 26796, 10, -4 }, { 33699, 10, -4 }, { 11673, 10, -4 }, { 11796, 10, -4 }, { 18699, 10, -4 }, { 6673, 10, -4 }, { 9073, 10, -4 }, { -23327, 10, -4 }, { -30511, 10, -4 }, { 1201, 10, -4 }, { -27127, 10, -4 }, { -33327, 10, -4 }, { -27127, 10, -4 }, { -21474, 10, -4 }, { -53872, 10, -4 }, { -38307, 10, -4 }, { -36136, 10, -4 }, { -27641, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 10, 10, 17, 19, 19, 20, 21, 22, 22, 22, 26, 26, 29, 30, 31, 32 }, aid2 { 23, 27, 25, 27, 3, 20, 21, 24, 23, 23, 24, 25, 29, 30, 31, 32, 33, 33 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 618, 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 8 }, { 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 2 }, { 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 9 }, { 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 '00000371E07BB8000600000000000000000000000000000000003C78 81000000000000B1F400001E02100800000C1EE19E2637F6F7C81600A003266364008288293127 E001D8203EEF988F3EE3C5FADBC63C2AEED01BDBE827B0D0130E206041020082481040C0820401 049020000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[4-(2,4-dichloro-5-methoxy-anilino)-6-methoxy-quinazolin -7-yl]oxy-3-(1-piperidyl)propan-2-ol" }, { 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 "1-[[4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-quinazol inyl]oxy]-3-(1-piperidinyl)-2-propanol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinazolin-7 -yl]oxy-3-piperidin-1-ylpropan-2-ol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinazolin-7 -yl]oxy-3-piperidin-1-ylpropan-2-ol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[4-[[2,4-bis(chloranyl)-5-methoxy-phenyl]amino]-6-methox y-quinazolin-7-yl]oxy-3-piperidin-1-yl-propan-2-ol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[4-(2,4-dichloro-5-methoxy-anilino)-6-methoxy-quinazolin -7-yl]oxy-3-piperidino-propan-2-ol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C24H28Cl2N4O4/c1-32-21-11-20(17(25)9-18(21)26)29- 24-16-8-22(33-2)23(10-19(16)27-14-28-24)34-13-15(31)12-30-6-4-3-5-7-30/h8-11,1 4-15,31H,3-7,12-13H2,1-2H3,(H,27,28,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "GWLMZFDEVNHWQA-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 "506.1487608" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C24H28Cl2N4O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "507.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3Cl)Cl)OC)OCC(CN4CC CCC4)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3Cl)Cl)OC)OCC(CN4CC CCC4)O" }, { 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 "506.1487608" } }, count { heavy-atom 34, 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 } } }