PC-Compounds ::= { { id { id cid 1251584 }, 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 }, element { cl, cl, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 24, 24, 25, 25 }, aid2 { 23, 26, 12, 7, 8, 11, 9, 10, 12, 15, 18, 9, 27, 28, 10, 29, 30, 31, 32, 33, 34, 13, 14, 16, 15, 17, 18, 35, 19, 21, 22, 20, 36, 37, 23, 38, 23, 39, 24, 40, 25, 41, 26, 42, 26, 43 }, order { single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single } }, 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 }, conformers { { x { { 2, 10, 0 }, { 89942, 10, -4 }, { 46641, 10, -4 }, { 55301, 10, -4 }, { 55301, 10, -4 }, { 55301, 10, -4 }, { 46641, 10, -4 }, { 63961, 10, -4 }, { 46641, 10, -4 }, { 63961, 10, -4 }, { 55301, 10, -4 }, { 55301, 10, -4 }, { 46641, 10, -4 }, { 63961, 10, -4 }, { 46641, 10, -4 }, { 63961, 10, -4 }, { 37702, 10, -4 }, { 63961, 10, -4 }, { 37702, 10, -4 }, { 28641, 10, -4 }, { 63961, 10, -4 }, { 72622, 10, -4 }, { 28641, 10, -4 }, { 72622, 10, -4 }, { 81282, 10, -4 }, { 81282, 10, -4 }, { 40535, 10, -4 }, { 4452, 10, -3 }, { 66082, 10, -4 }, { 70067, 10, -4 }, { 4452, 10, -3 }, { 40535, 10, -4 }, { 70067, 10, -4 }, { 66082, 10, -4 }, { 69331, 10, -4 }, { 37773, 10, -4 }, { 69331, 10, -4 }, { 37773, 10, -4 }, { 23284, 10, -4 }, { 58592, 10, -4 }, { 72622, 10, -4 }, { 72622, 10, -4 }, { 86651, 10, -4 } }, y { { -40068, 10, -4 }, { 40173, 10, -4 }, { 25173, 10, -4 }, { -9827, 10, -4 }, { 10173, 10, -4 }, { -39827, 10, -4 }, { -4827, 10, -4 }, { -4827, 10, -4 }, { 5173, 10, -4 }, { 5173, 10, -4 }, { -19827, 10, -4 }, { 20173, 10, -4 }, { -24827, 10, -4 }, { -24827, 10, -4 }, { -34827, 10, -4 }, { 25173, 10, -4 }, { -1948, 10, -3 }, { -34827, 10, -4 }, { -40173, 10, -4 }, { -24618, 10, -4 }, { 35173, 10, -4 }, { 20173, 10, -4 }, { -35035, 10, -4 }, { 40173, 10, -4 }, { 25173, 10, -4 }, { 35173, 10, -4 }, { -375, 10, -3 }, { -10653, 10, -4 }, { -10653, 10, -4 }, { -375, 10, -3 }, { 10999, 10, -4 }, { 4097, 10, -4 }, { 4097, 10, -4 }, { 10999, 10, -4 }, { -21727, 10, -4 }, { -1328, 10, -3 }, { -37927, 10, -4 }, { -46373, 10, -4 }, { -21498, 10, -4 }, { 38273, 10, -4 }, { 13973, 10, -4 }, { 46373, 10, -4 }, { 22073, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 11, 11, 13, 13, 14, 15, 16, 16, 17, 19, 20, 21, 22, 24, 25 }, aid2 { 15, 18, 13, 14, 15, 17, 18, 19, 21, 22, 20, 23, 23, 24, 25, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 489, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E07B20000600000000000000000000000000000000003C78 81000000000000B1F400001E02000000000C0AC19E243CC0F3081000A803357754008280203507 2008D8213866D80860F2C1D7D1942508608600C8C9871888808E04000000020200000800000004 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(4-chlorophenyl)-[4-(7-chloro-4-quinolyl)piperazin-1-yl]me thanone" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(4-chlorophenyl)-[4-(7-chloro-4-quinolinyl)-1-piperazinyl] methanone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(4-chlorophenyl)-[4-(7-chloroquinolin-4-yl)piperazin-1-yl] methanone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(4-chlorophenyl)-[4-(7-chloroquinolin-4-yl)piperazin-1-yl] methanone" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[4-(7-chloranylquinolin-4-yl)piperazin-1-yl]-(4-chlorophen yl)methanone" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(4-chlorophenyl)-[4-(7-chloro-4-quinolyl)piperazino]methan one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H17Cl2N3O/c21-15-3-1-14(2-4-15)20(26)25-11-9-2 4(10-12-25)19-7-8-23-18-13-16(22)5-6-17(18)19/h1-8,13H,9-12H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "AAYTXOPXLXAKHP-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 45, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "385.0748676" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H17Cl2N3O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "386.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCN1C2=C3C=CC(=CC3=NC=C2)Cl)C(=O)C4=CC=C(C=C4)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCN1C2=C3C=CC(=CC3=NC=C2)Cl)C(=O)C4=CC=C(C=C4)Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 364, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "385.0748676" } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }