PC-Compounds ::= { { id { id cid 67869563 }, 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 }, element { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20 }, aid2 { 11, 18, 20, 6, 8, 11, 10, 12, 31, 14, 15, 33, 7, 21, 22, 9, 23, 24, 10, 25, 26, 13, 15, 27, 28, 12, 29, 30, 14, 16, 17, 32, 19, 34, 18, 35, 19, 36, 37, 38, 39 }, order { 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, single, single, double, single, single, single, double, single, double, single, 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 }, conformers { { x { { 96565, 10, -4 }, { 2866, 10, -3 }, { 80102, 10, -4 }, { 86315, 10, -4 }, { 64103, 10, -4 }, { 76995, 10, -4 }, { 6721, 10, -3 }, { 73423, 10, -4 }, { 64103, 10, -4 }, { 7653, 10, -3 }, { 89887, 10, -4 }, { 92993, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 69939, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 77201, 10, -4 }, { 83133, 10, -4 }, { 67004, 10, -4 }, { 61072, 10, -4 }, { 67954, 10, -4 }, { 69598, 10, -4 }, { 76324, 10, -4 }, { 70392, 10, -4 }, { 98462, 10, -4 }, { 96819, 10, -4 }, { 88241, 10, -4 }, { 76139, 10, -4 }, { 66029, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { 3698, 10, -4 }, { -30042, 10, -4 }, { 9078, 10, -4 }, { 28089, 10, -4 }, { -28089, 10, -4 }, { -427, 10, -4 }, { -2489, 10, -4 }, { 16521, 10, -4 }, { -11994, 10, -4 }, { 26027, 10, -4 }, { 11141, 10, -4 }, { 20646, 10, -4 }, { -15042, 10, -4 }, { -25042, 10, -4 }, { -20042, 10, -4 }, { -10042, 10, -4 }, { -30042, 10, -4 }, { -25042, 10, -4 }, { -15042, 10, -4 }, { -25042, 10, -4 }, { -6623, 10, -4 }, { -13, 10, -2 }, { 3708, 10, -4 }, { -1615, 10, -4 }, { 19442, 10, -4 }, { 11642, 10, -4 }, { 32223, 10, -4 }, { 269, 10, -2 }, { 17726, 10, -4 }, { 25525, 10, -4 }, { 33982, 10, -4 }, { -20042, 10, -4 }, { -33982, 10, -4 }, { -3842, 10, -4 }, { -36242, 10, -4 }, { -11942, 10, -4 }, { -19672, 10, -4 }, { -21942, 10, -4 }, { -30411, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 9, 9, 13, 13, 14, 16, 17, 18 }, aid2 { 14, 15, 13, 15, 14, 16, 17, 19, 18, 19 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 35, 10, 1 } }, { 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 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { 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 '00000371E07330000000000000000000000000000001600000003C40 0000000000005801F000001E00100000000C0CC19E063EC6F3C99400A803357754008288203122 2008D9A0BE6C980C66E2C4B1BB94302866D619C8E80790D0F30EA0000002000200004000000400 040000000000000000'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 "1-[2-(6-methoxy-1H-indol-3-yl)ethyl]piperazin-2-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 "1-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-piperazinone" }, { 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 "1-[2-(6-methoxy-1H-indol-3-yl)ethyl]piperazin-2-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 "1-[2-(6-methoxy-1H-indol-3-yl)ethyl]piperazin-2-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 "1-[2-(6-methoxy-1H-indol-3-yl)ethyl]piperazin-2-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 "1-[2-(6-methoxy-1H-indol-3-yl)ethyl]piperazin-2-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/C15H19N3O2/c1-20-12-2-3-13-11(9-17-14(13)8-12)4-6 -18-7-5-16-10-15(18)19/h2-3,8-9,16-17H,4-7,10H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NAAGXDNFCLHOSX-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 12, 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 "273.147726857" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H19N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "273.33" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC2=C(C=C1)C(=CN2)CCN3CCNCC3=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC2=C(C=C1)C(=CN2)CCN3CCNCC3=O" }, { 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 { 574, 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 "273.147726857" } }, count { heavy-atom 20, 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 } } }