PC-Compounds ::= { { id { id cid 5533 }, 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 { cl, 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 20, 18, 8, 9, 12, 10, 11, 15, 7, 14, 18, 18, 19, 23, 19, 10, 27, 28, 11, 29, 30, 31, 32, 33, 34, 13, 35, 36, 14, 37, 38, 39, 40, 16, 17, 20, 41, 21, 42, 24, 22, 22, 43, 44, 25, 45, 26, 46, 26, 47, 48 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, double, single, single, single, double, single, double, single, 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, 44, 45, 46, 47, 48 }, conformers { { x { { 122619, 10, -4 }, { 49889, 10, -4 }, { 82619, 10, -4 }, { 92619, 10, -4 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 92619, 10, -4 }, { 77619, 10, -4 }, { 97619, 10, -4 }, { 82619, 10, -4 }, { 77619, 10, -4 }, { 67619, 10, -4 }, { 62619, 10, -4 }, { 97619, 10, -4 }, { 107619, 10, -4 }, { 92619, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 112619, 10, -4 }, { 97619, 10, -4 }, { 107619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 98445, 10, -4 }, { 91542, 10, -4 }, { 72869, 10, -4 }, { 72869, 10, -4 }, { 102368, 10, -4 }, { 102368, 10, -4 }, { 76793, 10, -4 }, { 83695, 10, -4 }, { 83445, 10, -4 }, { 76542, 10, -4 }, { 61793, 10, -4 }, { 68695, 10, -4 }, { 68445, 10, -4 }, { 61542, 10, -4 }, { 110719, 10, -4 }, { 86419, 10, -4 }, { 94519, 10, -4 }, { 110719, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { -30427, 10, -4 }, { 39087, 10, -4 }, { 4214, 10, -4 }, { -13106, 10, -4 }, { 21535, 10, -4 }, { 26535, 10, -4 }, { 13487, 10, -4 }, { 4214, 10, -4 }, { -4446, 10, -4 }, { -4446, 10, -4 }, { -13106, 10, -4 }, { 12874, 10, -4 }, { 12874, 10, -4 }, { 21535, 10, -4 }, { -21767, 10, -4 }, { -21767, 10, -4 }, { -30427, 10, -4 }, { 29582, 10, -4 }, { 16535, 10, -4 }, { -30427, 10, -4 }, { -39087, 10, -4 }, { -39087, 10, -4 }, { 31535, 10, -4 }, { 11535, 10, -4 }, { 26535, 10, -4 }, { 16535, 10, -4 }, { 6335, 10, -4 }, { 1032, 10, -3 }, { -461, 10, -4 }, { -8431, 10, -4 }, { -8431, 10, -4 }, { -461, 10, -4 }, { -15227, 10, -4 }, { -19212, 10, -4 }, { 14995, 10, -4 }, { 1898, 10, -3 }, { 10754, 10, -4 }, { 6769, 10, -4 }, { 23655, 10, -4 }, { 2764, 10, -3 }, { -16397, 10, -4 }, { -30427, 10, -4 }, { -44456, 10, -4 }, { -44456, 10, -4 }, { 37735, 10, -4 }, { 5335, 10, -4 }, { 29635, 10, -4 }, { 13435, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 6, 7, 15, 15, 16, 17, 19, 20, 21, 23, 24, 25 }, aid2 { 7, 18, 18, 19, 23, 19, 16, 17, 20, 21, 24, 22, 22, 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 { 611, 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 4 }, { 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 5 }, { 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 '00000371E07BA0000400000000000000000000000001000000003C40 80000000000040010000001E0208000000080AC1102431C083000000A800266670009200002107 001F8800186698886022C1D391942008688E02C8C8071000000000000000020000000000000004 000000000000000000'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 "2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-[1,2,4]tria zolo[4,3-a]pyridin-3-one" }, { 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 "2-[3-[4-(3-chlorophenyl)-1-piperazinyl]propyl]-[1,2,4]tria zolo[4,3-a]pyridin-3-one" }, { 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 "2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-[1,2,4]tria zolo[4,3-a]pyridin-3-one" }, { 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 "2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-[1,2,4]tria zolo[4,3-a]pyridin-3-one" }, { 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 "2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-[1,2,4]tria zolo[4,3-a]pyridin-3-one" }, { 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 "2-[3-[4-(3-chlorophenyl)piperazino]propyl]-[1,2,4]triazolo [4,3-a]pyridin-3-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/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12- 14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PHLBKPHSAVXXEF-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 { 28, 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 "371.1512880" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H22ClN5O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "371.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=CC=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(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=CC=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 { 424, 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 "371.1512880" } }, 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 } } }