PC-Compounds ::= { { id { id cid 60159450 }, 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 }, element { 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, 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, 2, 3, 3, 3, 4, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 12, 7, 8, 11, 9, 10, 12, 5, 15, 20, 6, 22, 9, 27, 28, 10, 29, 30, 31, 32, 33, 34, 14, 16, 13, 15, 35, 36, 17, 18, 37, 38, 19, 39, 21, 40, 41, 42, 43, 21, 44, 22, 23, 45, 24, 25, 46, 26, 47, 26, 48, 49 }, order { double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, 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, 49 }, conformers { { x { { 56103, 10, -4 }, { 92136, 10, -4 }, { 72566, 10, -4 }, { 46783, 10, -4 }, { 52619, 10, -4 }, { 46783, 10, -4 }, { 8903, 10, -3 }, { 85458, 10, -4 }, { 79244, 10, -4 }, { 75673, 10, -4 }, { 101921, 10, -4 }, { 62781, 10, -4 }, { 59674, 10, -4 }, { 1086, 10, -2 }, { 49889, 10, -4 }, { 105028, 10, -4 }, { 118385, 10, -4 }, { 105493, 10, -4 }, { 114813, 10, -4 }, { 3732, 10, -3 }, { 121491, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 89235, 10, -4 }, { 95168, 10, -4 }, { 90721, 10, -4 }, { 83145, 10, -4 }, { 73981, 10, -4 }, { 81557, 10, -4 }, { 75467, 10, -4 }, { 69534, 10, -4 }, { 5988, 10, -3 }, { 65812, 10, -4 }, { 49684, 10, -4 }, { 43751, 10, -4 }, { 100887, 10, -4 }, { 122525, 10, -4 }, { 996, 10, -2 }, { 103567, 10, -4 }, { 111386, 10, -4 }, { 116739, 10, -4 }, { 127558, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 17095, 10, -4 }, { 15838, 10, -4 }, { 11714, 10, -4 }, { -11421, 10, -4 }, { -19468, 10, -4 }, { -27515, 10, -4 }, { 6333, 10, -4 }, { 23282, 10, -4 }, { 4271, 10, -4 }, { 21219, 10, -4 }, { 17901, 10, -4 }, { 9652, 10, -4 }, { 147, 10, -4 }, { 10458, 10, -4 }, { -1916, 10, -4 }, { 27406, 10, -4 }, { 1252, 10, -3 }, { 952, 10, -4 }, { 29468, 10, -4 }, { -14468, 10, -4 }, { 22025, 10, -4 }, { -24468, 10, -4 }, { -9468, 10, -4 }, { -29468, 10, -4 }, { -14468, 10, -4 }, { -24468, 10, -4 }, { 137, 10, -4 }, { 546, 10, -3 }, { 26558, 10, -4 }, { 29034, 10, -4 }, { 995, 10, -4 }, { -1481, 10, -4 }, { 27416, 10, -4 }, { 22093, 10, -4 }, { -605, 10, -3 }, { -727, 10, -4 }, { 4281, 10, -4 }, { -1042, 10, -4 }, { 3202, 10, -3 }, { 7905, 10, -4 }, { 2879, 10, -4 }, { -4941, 10, -4 }, { -974, 10, -4 }, { 35361, 10, -4 }, { 23304, 10, -4 }, { -3268, 10, -4 }, { -35668, 10, -4 }, { -11368, 10, -4 }, { -27568, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 6, 11, 11, 14, 16, 17, 19, 20, 20, 22, 23, 24, 25 }, aid2 { 5, 20, 6, 22, 14, 16, 17, 19, 21, 21, 22, 23, 24, 25, 26, 26 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 479, 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 "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value ival 4 }, { 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 "2021.05.07" }, value binary '00000371E07BA0000000000000000000000000000001600000003C60 8000000000005801F400001E00080000000C08C19E0432C0B3080000AA03257254008204042192 0018D8213874980860AAC0D191942008608600C8C8071080000E00000000000200200000000000 040040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-(benzotriazol-1-yl)-1-[4-(o-tolyl)piperazin-1-yl]propan- 1-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-(1-benzotriazolyl)-1-[4-(2-methylphenyl)-1-piperazinyl]- 1-propanone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-(benzotriazol-1-yl)-1-[4-(2-methylphenyl)piperazin-1-yl] propan-1-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-(benzotriazol-1-yl)-1-[4-(2-methylphenyl)piperazin-1-yl] propan-1-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-(benzotriazol-1-yl)-1-[4-(2-methylphenyl)piperazin-1-yl] propan-1-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-(benzotriazol-1-yl)-1-[4-(o-tolyl)piperazino]propan-1-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H23N5O/c1-16-6-2-4-8-18(16)23-12-14-24(15-13-2 3)20(26)10-11-25-19-9-5-3-7-17(19)21-22-25/h2-9H,10-15H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IUWZVANODYNBJF-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 28, 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 "349.19026037" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H23N5O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "349.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=CC=C1N2CCN(CC2)C(=O)CCN3C4=CC=CC=C4N=N3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=CC=C1N2CCN(CC2)C(=O)CCN3C4=CC=CC=C4N=N3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 543, 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 "349.19026037" } }, 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 } } }