PC-Compounds ::= { { id { id cid 70471025 }, 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 }, element { br, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 16, 17, 18, 18, 19, 20, 20, 21, 23, 23, 23, 24, 24, 24 }, aid2 { 12, 21, 23, 22, 24, 10, 11, 14, 14, 19, 17, 19, 8, 9, 12, 25, 10, 26, 27, 11, 28, 29, 30, 31, 32, 33, 13, 34, 16, 35, 36, 15, 17, 18, 37, 38, 39, 20, 21, 40, 41, 22, 42, 22, 43, 44, 45, 46, 47, 48 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 1, top 7, bottom 13, below 34, 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 }, conformers { { x { { 544, 10, -2 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 63465, 10, -4 }, { 72641, 10, -4 }, { 6358, 10, -3 }, { 63233, 10, -4 }, { 54632, 10, -4 }, { 71951, 10, -4 }, { 54747, 10, -4 }, { 72067, 10, -4 }, { 63118, 10, -4 }, { 7172, 10, -3 }, { 6358, 10, -3 }, { 54641, 10, -4 }, { 71604, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 72641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 68567, 10, -4 }, { 48539, 10, -4 }, { 52444, 10, -4 }, { 74004, 10, -4 }, { 78069, 10, -4 }, { 52694, 10, -4 }, { 4863, 10, -3 }, { 7816, 10, -3 }, { 74254, 10, -4 }, { 57785, 10, -4 }, { 77813, 10, -4 }, { 73908, 10, -4 }, { 65404, 10, -4 }, { 71532, 10, -4 }, { 77804, 10, -4 }, { 45981, 10, -4 }, { 77998, 10, -4 }, { 45981, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 } }, y { { -32522, 10, -4 }, { 12721, 10, -4 }, { 32722, 10, -4 }, { 2376, 10, -4 }, { 17513, 10, -4 }, { 33068, 10, -4 }, { -17623, 10, -4 }, { -12523, 10, -4 }, { -12724, 10, -4 }, { -2524, 10, -4 }, { -2724, 10, -4 }, { -27622, 10, -4 }, { -32722, 10, -4 }, { 12375, 10, -4 }, { 17722, 10, -4 }, { -42722, 10, -4 }, { 27722, 10, -4 }, { 12721, 10, -4 }, { 2793, 10, -3 }, { 32722, 10, -4 }, { 17722, 10, -4 }, { 27722, 10, -4 }, { 17722, 10, -4 }, { 42722, 10, -4 }, { -20785, 10, -4 }, { -11376, 10, -4 }, { -18324, 10, -4 }, { -18574, 10, -4 }, { -11718, 10, -4 }, { 3326, 10, -4 }, { -353, 10, -3 }, { -3871, 10, -4 }, { 3077, 10, -4 }, { -2446, 10, -3 }, { -33869, 10, -4 }, { -26921, 10, -4 }, { -4265, 10, -3 }, { -48921, 10, -4 }, { -42793, 10, -4 }, { 6522, 10, -4 }, { 3105, 10, -3 }, { 38922, 10, -4 }, { 23091, 10, -4 }, { 20822, 10, -4 }, { 12352, 10, -4 }, { 42722, 10, -4 }, { 48922, 10, -4 }, { 42722, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 12, 14, 15, 15, 17, 18, 20, 21 }, aid2 { 14, 19, 17, 19, 1, 15, 17, 18, 20, 21, 22, 22 } } } } } }, 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 { 393, 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 5 }, { 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 0 }, { 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 5 }, { 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 '00000371E07B30000010000000000000000000000000000000003C58 80000000000000B1F000001E0040000001CD0CC19E0637F6F7081400A003266364008288293122 A001D8203EECB88D2EA2C4F8DB84342A6EC01BCAE827B0D0130E20400102000240004080020400 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 "4-[4-(1-bromopropyl)-1-piperidyl]-6,7-dimethoxy-quinazoline" }, { 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 "4-[4-(1-bromopropyl)-1-piperidinyl]-6,7-dimethoxyquinazoli ne" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[4-(1-bromopropyl)piperidin-1-yl]-6,7-dimethoxyquinazoli ne" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[4-(1-bromopropyl)piperidin-1-yl]-6,7-dimethoxyquinazoli ne" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[4-(1-bromanylpropyl)piperidin-1-yl]-6,7-dimethoxy-quina zoline" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[4-(1-bromopropyl)piperidino]-6,7-dimethoxy-quinazoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C18H24BrN3O2/c1-4-14(19)12-5-7-22(8-6-12)18-13-9- 16(23-2)17(24-3)10-15(13)20-11-21-18/h9-12,14H,4-8H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "HEQUHVXPXCINEX-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 { 44, 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 "393.10519" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H24BrN3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "394.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC(C1CCN(CC1)C2=NC=NC3=CC(=C(C=C32)OC)OC)Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC(C1CCN(CC1)C2=NC=NC3=CC(=C(C=C32)OC)OC)Br" }, { 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 { 475, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "393.10519" } }, count { heavy-atom 24, 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 } } }