PC-Compounds ::= { { id { id cid 60159448 }, 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 }, element { o, 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, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27 }, aid2 { 12, 19, 27, 8, 9, 12, 10, 11, 13, 6, 15, 18, 7, 22, 10, 28, 29, 11, 30, 31, 32, 33, 34, 35, 14, 16, 17, 15, 36, 37, 38, 39, 19, 40, 20, 41, 22, 23, 21, 21, 42, 43, 24, 25, 44, 26, 45, 26, 46, 47, 48, 49, 50 }, order { double, single, single, 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, single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, single, double, single, 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, 49, 50 }, conformers { { x { { 56103, 10, -4 }, { 11792, 10, -3 }, { 72566, 10, -4 }, { 92136, 10, -4 }, { 46783, 10, -4 }, { 52619, 10, -4 }, { 46783, 10, -4 }, { 79244, 10, -4 }, { 75673, 10, -4 }, { 8903, 10, -3 }, { 85458, 10, -4 }, { 62781, 10, -4 }, { 101921, 10, -4 }, { 59674, 10, -4 }, { 49889, 10, -4 }, { 105028, 10, -4 }, { 1086, 10, -2 }, { 3732, 10, -3 }, { 114813, 10, -4 }, { 118385, 10, -4 }, { 121491, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 127705, 10, -4 }, { 73981, 10, -4 }, { 81557, 10, -4 }, { 75467, 10, -4 }, { 69534, 10, -4 }, { 89235, 10, -4 }, { 95168, 10, -4 }, { 90721, 10, -4 }, { 83145, 10, -4 }, { 5988, 10, -3 }, { 65812, 10, -4 }, { 49684, 10, -4 }, { 43751, 10, -4 }, { 100887, 10, -4 }, { 106674, 10, -4 }, { 122525, 10, -4 }, { 127558, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 128983, 10, -4 }, { 133771, 10, -4 }, { 126426, 10, -4 } }, y { { 11311, 10, -4 }, { 3319, 10, -3 }, { 593, 10, -3 }, { 10055, 10, -4 }, { -17204, 10, -4 }, { -25252, 10, -4 }, { -33299, 10, -4 }, { -1513, 10, -4 }, { 15436, 10, -4 }, { 55, 10, -3 }, { 17498, 10, -4 }, { 3868, 10, -4 }, { 12117, 10, -4 }, { -5637, 10, -4 }, { -7699, 10, -4 }, { 21622, 10, -4 }, { 4674, 10, -4 }, { -20252, 10, -4 }, { 23684, 10, -4 }, { 6736, 10, -4 }, { 16241, 10, -4 }, { -30252, 10, -4 }, { -15252, 10, -4 }, { -35252, 10, -4 }, { -20252, 10, -4 }, { -30252, 10, -4 }, { 35252, 10, -4 }, { -4789, 10, -4 }, { -7265, 10, -4 }, { 21632, 10, -4 }, { 16309, 10, -4 }, { -5647, 10, -4 }, { -324, 10, -4 }, { 20774, 10, -4 }, { 2325, 10, -3 }, { -11834, 10, -4 }, { -6511, 10, -4 }, { -1503, 10, -4 }, { -6826, 10, -4 }, { 26237, 10, -4 }, { -1219, 10, -4 }, { 2121, 10, -4 }, { 1752, 10, -3 }, { -9052, 10, -4 }, { -41452, 10, -4 }, { -17152, 10, -4 }, { -33352, 10, -4 }, { 29185, 10, -4 }, { 3653, 10, -3 }, { 41318, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 7, 13, 13, 16, 17, 18, 18, 19, 20, 22, 23, 24, 25 }, aid2 { 6, 18, 7, 22, 16, 17, 19, 20, 22, 23, 21, 21, 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 { 497, 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 5 }, { 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 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 "2021.05.07" }, value binary '00000371E07BB0000000000000000000000000000001600000003C60 8000000000005801F400001E0008000000080CC1960632C6B3080400AA0125725400820C0421B2 0018D8213E7C980C66AAC4F19B94302866C619C8E8079050030000000002000000200000000400 000040000000000000'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-(3-methoxyphenyl)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-(3-methoxyphenyl)-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-(3-methoxyphenyl)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-(3-methoxyphenyl)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-(3-methoxyphenyl)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-(3-methoxyphenyl)piperazino]pro pan-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/C20H23N5O2/c1-27-17-6-4-5-16(15-17)23-11-13-24(14 -12-23)20(26)9-10-25-19-8-3-2-7-18(19)21-22-25/h2-8,15H,9-14H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UCDPFZDIBUKORJ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 24, 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 "365.18517499" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H23N5O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "365.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=CC(=C1)N2CCN(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 "COC1=CC=CC(=C1)N2CCN(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 { 635, 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 "365.18517499" } }, count { heavy-atom 27, 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 } } }