PC-Compounds ::= { { id { id cid 69706176 }, 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, 62, 63, 64, 65, 66 }, 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, 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, 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, 14, 14, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 33, 34 }, aid2 { 19, 6, 7, 10, 8, 9, 12, 15, 16, 19, 15, 21, 8, 35, 36, 9, 37, 38, 39, 40, 41, 42, 11, 43, 44, 13, 45, 46, 14, 47, 48, 15, 49, 50, 17, 18, 22, 51, 52, 23, 53, 24, 54, 20, 21, 26, 27, 28, 29, 25, 55, 25, 56, 59, 30, 57, 31, 58, 32, 60, 33, 61, 31, 62, 63, 34, 64, 34, 65, 66 }, 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, double, single, single, single, single, single, single, double, single, single, single, double, double, double, single, double, single, single, single, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, 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 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 72641, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 98622, 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 }, { 70521, 10, -4 }, { 66535, 10, -4 }, { 66101, 10, -4 }, { 70087, 10, -4 }, { 59996, 10, -4 }, { 67966, 10, -4 }, { 75932, 10, -4 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 103991, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 103991, 10, -4 }, { 81301, 10, -4 }, { 67272, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 95331, 10, -4 }, { 81301, 10, -4 }, { 95331, 10, -4 } }, y { { -525, 10, -2 }, { 25, 10, -2 }, { 225, 10, -2 }, { -375, 10, -2 }, { -225, 10, -2 }, { 75, 10, -2 }, { 75, 10, -2 }, { 175, 10, -2 }, { 175, 10, -2 }, { -75, 10, -2 }, { -125, 10, -2 }, { 325, 10, -2 }, { -225, 10, -2 }, { 375, 10, -2 }, { -275, 10, -2 }, { -425, 10, -2 }, { 475, 10, -2 }, { 325, 10, -2 }, { -425, 10, -2 }, { -375, 10, -2 }, { -275, 10, -2 }, { -375, 10, -2 }, { 525, 10, -2 }, { 375, 10, -2 }, { 475, 10, -2 }, { -42847, 10, -4 }, { -22153, 10, -4 }, { -425, 10, -2 }, { -275, 10, -2 }, { -37708, 10, -4 }, { -27292, 10, -4 }, { -375, 10, -2 }, { -225, 10, -2 }, { -275, 10, -2 }, { 1674, 10, -4 }, { 8577, 10, -4 }, { 8577, 10, -4 }, { 1674, 10, -4 }, { 16423, 10, -4 }, { 23326, 10, -4 }, { 23326, 10, -4 }, { 16423, 10, -4 }, { -13326, 10, -4 }, { -6423, 10, -4 }, { -6674, 10, -4 }, { -13577, 10, -4 }, { 38326, 10, -4 }, { 31423, 10, -4 }, { -28326, 10, -4 }, { -21423, 10, -4 }, { -4725, 10, -3 }, { -4725, 10, -3 }, { 506, 10, -2 }, { 263, 10, -2 }, { 587, 10, -2 }, { 344, 10, -2 }, { -49046, 10, -4 }, { -15954, 10, -4 }, { 506, 10, -2 }, { -487, 10, -2 }, { -244, 10, -2 }, { -40829, 10, -4 }, { -24171, 10, -4 }, { -406, 10, -2 }, { -163, 10, -2 }, { -244, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 14, 14, 17, 18, 19, 20, 20, 21, 22, 22, 23, 24, 26, 27, 28, 29, 30, 32, 33 }, aid2 { 15, 19, 15, 21, 17, 18, 23, 24, 20, 21, 26, 27, 28, 29, 25, 25, 30, 31, 32, 33, 31, 34, 34 } } } } } }, 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 { 674, 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 8 }, { 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 '00000371F07BA0000000000000000000000000000000000000003C60 C1020000000000815000001E00000000000C08C1980431C083000000A802277274008200012402 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-benzylpiperazin-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 "3-(phenylmethyl)-2-[3-[4-(phenylmethyl)-1-piperazinyl]prop yl]-4-quinazolinone" }, { 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-benzylpiperazin-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-benzylpiperazin-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 "3-(phenylmethyl)-2-[3-[4-(phenylmethyl)piperazin-1-yl]prop yl]quinazolin-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-benzylpiperazino)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/C29H32N4O/c34-29-26-14-7-8-15-27(26)30-28(33(29)2 3-25-12-5-2-6-13-25)16-9-17-31-18-20-32(21-19-31)22-24-10-3-1-4-11-24/h1-8,10- 15H,9,16-23H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZFXMGFQYGKPSJI-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 { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "452.25761166" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C29H32N4O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "452.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCN1CCCC2=NC3=CC=CC=C3C(=O)N2CC4=CC=CC=C4)CC5=CC=CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCN1CCCC2=NC3=CC=CC=C3C(=O)N2CC4=CC=CC=C4)CC5=CC=CC=C5" }, { 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 "452.25761166" } }, count { heavy-atom 34, 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 } } }