PC-Compounds ::= { { id { id cid 133525 }, 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 }, element { o, o, n, n, n, 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, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 14, 16, 16, 16 }, aid2 { 13, 15, 6, 7, 13, 8, 9, 16, 10, 11, 15, 8, 17, 18, 9, 19, 20, 21, 22, 23, 24, 12, 25, 26, 13, 27, 28, 14, 29, 30, 15, 31, 32, 33, 34, 35 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 54921, 10, -4 }, { 2, 10, 0 }, { 46261, 10, -4 }, { 46261, 10, -4 }, { 37601, 10, -4 }, { 54921, 10, -4 }, { 37601, 10, -4 }, { 54921, 10, -4 }, { 37601, 10, -4 }, { 45691, 10, -4 }, { 37601, 10, -4 }, { 42601, 10, -4 }, { 46261, 10, -4 }, { 32601, 10, -4 }, { 29511, 10, -4 }, { 46261, 10, -4 }, { 57042, 10, -4 }, { 61027, 10, -4 }, { 31495, 10, -4 }, { 3548, 10, -3 }, { 61027, 10, -4 }, { 57042, 10, -4 }, { 3548, 10, -3 }, { 31495, 10, -4 }, { 51355, 10, -4 }, { 48791, 10, -4 }, { 3548, 10, -3 }, { 31495, 10, -4 }, { 41953, 10, -4 }, { 48665, 10, -4 }, { 26536, 10, -4 }, { 33249, 10, -4 }, { 52461, 10, -4 }, { 46261, 10, -4 }, { 40061, 10, -4 } }, y { { -9806, 10, -4 }, { -22594, 10, -4 }, { 5194, 10, -4 }, { 25194, 10, -4 }, { -19806, 10, -4 }, { 10194, 10, -4 }, { 10194, 10, -4 }, { 20194, 10, -4 }, { 20194, 10, -4 }, { -25684, 10, -4 }, { -9806, 10, -4 }, { -35194, 10, -4 }, { -4806, 10, -4 }, { -35194, 10, -4 }, { -25684, 10, -4 }, { 35194, 10, -4 }, { 4368, 10, -4 }, { 11271, 10, -4 }, { 11271, 10, -4 }, { 4368, 10, -4 }, { 19118, 10, -4 }, { 2602, 10, -3 }, { 2602, 10, -3 }, { 19118, 10, -4 }, { -28205, 10, -4 }, { -20314, 10, -4 }, { -398, 10, -3 }, { -10882, 10, -4 }, { -4136, 10, -3 }, { -36483, 10, -4 }, { -36483, 10, -4 }, { -4136, 10, -3 }, { 35194, 10, -4 }, { 41394, 10, -4 }, { 35194, 10, -4 } } } } } }, 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 { 285, 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 '00000371E07330000000000000000000000000000001600000002C00 00000000000000000000001E00000000000800C180040200030000000800011010000000000000 000000018800000040100080201400000006008000000400000000000000000000000000000000 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 "1-[2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]pyrrolidin-2-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-2-pyrrolidinone" }, { 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 "1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrrolidin-2-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 "1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrrolidin-2-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 "1-[2-(4-methylpiperazin-1-yl)-2-oxidanylidene-ethyl]pyrrol idin-2-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 "1-[2-keto-2-(4-methylpiperazino)ethyl]-2-pyrrolidone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C11H19N3O2/c1-12-5-7-13(8-6-12)11(16)9-14-4-2-3-1 0(14)15/h2-9H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "LFLAABFVKDLEMT-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 { -9, 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 "225.147726857" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C11H19N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "225.29" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1CCN(CC1)C(=O)CN2CCCC2=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1CCN(CC1)C(=O)CN2CCCC2=O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 439, 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 "225.147726857" } }, count { heavy-atom 16, 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 } } }