PC-Compounds ::= { { id { id cid 72201048 }, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, element { o, o, o, o, o, n, n, n, n, c, c, c, c, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30, 31, 32, 32, 32, 32 }, aid2 { 19, 3, 30, 4, 5, 61, 10, 11, 14, 12, 13, 15, 14, 19, 44, 23, 12, 34, 35, 13, 36, 37, 38, 39, 40, 41, 42, 43, 16, 17, 18, 23, 20, 45, 21, 46, 22, 21, 47, 48, 24, 25, 26, 49, 27, 50, 28, 29, 28, 51, 52, 53, 54, 55, 31, 56, 57, 33, 33, 58, 59, 60 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, triple, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 25981, 10, -4 }, { 117341, 10, -4 }, { 108681, 10, -4 }, { 100021, 10, -4 }, { 9136, 10, -3 }, { 25981, 10, -4 }, { 25981, 10, -4 }, { 34641, 10, -4 }, { 0, 10, 0 }, { 34641, 10, -4 }, { 1732, 10, -3 }, { 34641, 10, -4 }, { 1732, 10, -3 }, { 25981, 10, -4 }, { 25981, 10, -4 }, { 1732, 10, -3 }, { 34641, 10, -4 }, { 1732, 10, -3 }, { 34641, 10, -4 }, { 34641, 10, -4 }, { 25981, 10, -4 }, { 43301, 10, -4 }, { 866, 10, -3 }, { 43301, 10, -4 }, { 51962, 10, -4 }, { 51962, 10, -4 }, { 60622, 10, -4 }, { 60622, 10, -4 }, { 51962, 10, -4 }, { 126002, 10, -4 }, { 134662, 10, -4 }, { 151982, 10, -4 }, { 143322, 10, -4 }, { 40747, 10, -4 }, { 36762, 10, -4 }, { 152, 10, -2 }, { 11215, 10, -4 }, { 36762, 10, -4 }, { 40747, 10, -4 }, { 11215, 10, -4 }, { 152, 10, -2 }, { 2386, 10, -3 }, { 19875, 10, -4 }, { 4001, 10, -3 }, { 4001, 10, -3 }, { 11951, 10, -4 }, { 4001, 10, -3 }, { 25981, 10, -4 }, { 37932, 10, -4 }, { 51962, 10, -4 }, { 65991, 10, -4 }, { 65991, 10, -4 }, { 58162, 10, -4 }, { 51962, 10, -4 }, { 45762, 10, -4 }, { 129987, 10, -4 }, { 122016, 10, -4 }, { 148882, 10, -4 }, { 157352, 10, -4 }, { 155082, 10, -4 }, { 85991, 10, -4 } }, y { { 862, 10, -2 }, { 6151, 10, -3 }, { 6651, 10, -3 }, { 6151, 10, -3 }, { 6651, 10, -3 }, { 562, 10, -2 }, { 362, 10, -2 }, { 712, 10, -2 }, { 312, 10, -2 }, { 512, 10, -2 }, { 512, 10, -2 }, { 412, 10, -2 }, { 412, 10, -2 }, { 662, 10, -2 }, { 262, 10, -2 }, { 212, 10, -2 }, { 212, 10, -2 }, { 112, 10, -2 }, { 812, 10, -2 }, { 112, 10, -2 }, { 62, 10, -2 }, { 862, 10, -2 }, { 262, 10, -2 }, { 962, 10, -2 }, { 812, 10, -2 }, { 1012, 10, -2 }, { 862, 10, -2 }, { 962, 10, -2 }, { 1112, 10, -2 }, { 6651, 10, -3 }, { 6151, 10, -3 }, { 5151, 10, -3 }, { 5651, 10, -3 }, { 50123, 10, -4 }, { 57026, 10, -4 }, { 57026, 10, -4 }, { 50123, 10, -4 }, { 35374, 10, -4 }, { 42277, 10, -4 }, { 42277, 10, -4 }, { 35374, 10, -4 }, { 72026, 10, -4 }, { 65123, 10, -4 }, { 681, 10, -2 }, { 243, 10, -2 }, { 81, 10, -2 }, { 81, 10, -2 }, { 0, 10, 0 }, { 993, 10, -2 }, { 75, 10, -1 }, { 831, 10, -2 }, { 993, 10, -2 }, { 1112, 10, -2 }, { 1174, 10, -2 }, { 1112, 10, -2 }, { 71259, 10, -4 }, { 71259, 10, -4 }, { 46141, 10, -4 }, { 4841, 10, -3 }, { 56879, 10, -4 }, { 6341, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 15, 16, 17, 18, 20, 22, 22, 24, 25, 26, 27 }, aid2 { 16, 17, 18, 20, 21, 21, 24, 25, 26, 27, 28, 28 } } } } } }, 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 { 588, 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 8 }, { 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 7 }, { 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 '00000371E07BB8000000000000000000000000000000000000003C60 80000000000000014000001E00100C00000C08E1980633C083C00000D81625525000A200002502 000888810864C888E032C09591942108688302C8C98F1888408E00000200000200000000040000 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 "N-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3-methyl-benza mide;1-hydroperoxyperoxybut-2-yne" }, { 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 "N-[[4-(2-cyanophenyl)-1-piperazinyl]methyl]-3-methylbenzam ide;1-hydroperoxydioxy-2-butyne" }, { 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 "N-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3-methy lbenzamide;1-hydroperoxyperoxybut-2-yne" }, { 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 "N-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3-methylbenzam ide;1-hydroperoxyperoxybut-2-yne" }, { 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 "N-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3-methyl-benza mide;1-(dioxidanylperoxy)but-2-yne" }, { 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 "N-[[4-(2-cyanophenyl)piperazino]methyl]-3-methyl-benzamide ;1-hydroperoxyperoxybut-2-yne" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H22N4O.C4H6O4/c1-16-5-4-7-17(13-16)20(25)22-15 -23-9-11-24(12-10-23)19-8-3-2-6-18(19)14-21;1-2-3-4-6-8-7-5/h2-8,13H,9-12,15H2 ,1H3,(H,22,25);5H,4H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LACQVZAVFUZRSU-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "452.20597001" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H28N4O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "452.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC#CCOOOO.CC1=CC(=CC=C1)C(=O)NCN2CCN(CC2)C3=CC=CC=C3C#N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC#CCOOOO.CC1=CC(=CC=C1)C(=O)NCN2CCN(CC2)C3=CC=CC=C3C#N" }, { 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 { 107, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "452.20597001" } }, count { heavy-atom 33, 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 2, tautomers -1 } } }