PC-Compounds ::= { { id { id cid 69706905 }, 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 }, element { 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, 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, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28 }, aid2 { 16, 6, 7, 10, 8, 9, 13, 14, 15, 16, 14, 18, 8, 29, 30, 9, 31, 32, 33, 34, 35, 36, 11, 37, 38, 12, 39, 40, 14, 41, 42, 43, 44, 45, 19, 46, 47, 17, 18, 20, 21, 22, 23, 24, 48, 25, 49, 26, 50, 27, 51, 25, 52, 53, 28, 54, 28, 55, 56 }, order { double, single, single, single, single, single, single, single, single, single, 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, double, double, double, single, single, single, single, single, single, single, double, single, double, single, single, double, 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 }, conformers { { x { { 4666, 10, -3 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 72641, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 83422, 10, -4 }, { 87407, 10, -4 }, { 57875, 10, -4 }, { 6186, 10, -3 }, { 87407, 10, -4 }, { 83422, 10, -4 }, { 6186, 10, -3 }, { 57875, 10, -4 }, { 74762, 10, -4 }, { 78747, 10, -4 }, { 6186, 10, -3 }, { 57875, 10, -4 }, { 66101, 10, -4 }, { 70087, 10, -4 }, { 78841, 10, -4 }, { 72641, 10, -4 }, { 66441, 10, -4 }, { 59996, 10, -4 }, { 67966, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 81301, 10, -4 }, { 67272, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 95331, 10, -4 }, { 81301, 10, -4 }, { 95331, 10, -4 } }, y { { -425, 10, -2 }, { 125, 10, -2 }, { 325, 10, -2 }, { -275, 10, -2 }, { -125, 10, -2 }, { 175, 10, -2 }, { 175, 10, -2 }, { 275, 10, -2 }, { 275, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { 425, 10, -2 }, { -175, 10, -2 }, { -325, 10, -2 }, { -325, 10, -2 }, { -275, 10, -2 }, { -175, 10, -2 }, { -275, 10, -2 }, { -32847, 10, -4 }, { -12153, 10, -4 }, { -325, 10, -2 }, { -175, 10, -2 }, { -27708, 10, -4 }, { -17292, 10, -4 }, { -275, 10, -2 }, { -125, 10, -2 }, { -175, 10, -2 }, { 11674, 10, -4 }, { 18577, 10, -4 }, { 18577, 10, -4 }, { 11674, 10, -4 }, { 26423, 10, -4 }, { 33326, 10, -4 }, { 33326, 10, -4 }, { 26423, 10, -4 }, { -3326, 10, -4 }, { 3577, 10, -4 }, { 3326, 10, -4 }, { -3577, 10, -4 }, { -18326, 10, -4 }, { -11423, 10, -4 }, { 425, 10, -2 }, { 487, 10, -2 }, { 425, 10, -2 }, { -3725, 10, -3 }, { -3725, 10, -3 }, { -39046, 10, -4 }, { -5954, 10, -4 }, { -387, 10, -2 }, { -144, 10, -2 }, { -30829, 10, -4 }, { -14171, 10, -4 }, { -306, 10, -2 }, { -63, 10, -2 }, { -144, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 16, 17, 17, 18, 19, 19, 20, 21, 22, 23, 24, 26, 27 }, aid2 { 14, 16, 14, 18, 17, 18, 20, 21, 22, 23, 24, 25, 26, 27, 25, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 549, 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 6 }, { 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 '00000371E07BA0000000000000000000000000000000000000003C60 81000000000000814000001E00000000000C08C1980433C083000000A802277274008200012402 000988013864C808603A80DD9194218860860088C9C71888008E00000000000200000000000000 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 "3-benzyl-2-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4- 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 "2-[3-(4-methyl-1-piperazinyl)propyl]-3-(phenylmethyl)-4-qu inazolinone" }, { 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-benzyl-2-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4- 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-benzyl-2-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4- 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 "2-[3-(4-methylpiperazin-1-yl)propyl]-3-(phenylmethyl)quina zolin-4-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-benzyl-2-[3-(4-methylpiperazino)propyl]quinazolin-4-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/C23H28N4O/c1-25-14-16-26(17-15-25)13-7-12-22-24-2 1-11-6-5-10-20(21)23(28)27(22)18-19-8-3-2-4-9-19/h2-6,8-11H,7,12-18H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IPNMXJUXNMAUJZ-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 { 25, 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 "376.22631153" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H28N4O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "376.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1CCN(CC1)CCCC2=NC3=CC=CC=C3C(=O)N2CC4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1CCN(CC1)CCCC2=NC3=CC=CC=C3C(=O)N2CC4=CC=CC=C4" }, { 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 { 392, 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 "376.22631153" } }, count { heavy-atom 28, 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 } } }