PC-Compounds ::= { { id { id cid 50946942 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 29, 29, 29 }, aid2 { 21, 29, 7, 8, 15, 11, 12, 16, 13, 14, 18, 15, 16, 16, 19, 9, 30, 31, 10, 32, 33, 10, 34, 35, 36, 37, 13, 38, 39, 14, 40, 41, 42, 43, 44, 45, 17, 19, 20, 21, 22, 23, 24, 46, 26, 27, 47, 25, 48, 25, 49, 51, 28, 50, 28, 52, 53, 54, 55, 56 }, order { single, single, single, single, single, single, single, single, single, single, single, double, 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, double, single, double, double, single, single, double, single, single, single, single, double, single, single, single, single, double, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 98622, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 3857, 10, -3 }, { 54751, 10, -4 }, { 4166, 10, -3 }, { 5166, 10, -3 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 89962, 10, -4 }, { 38, 10, -1 }, { 29061, 10, -4 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 107282, 10, -4 }, { 98622, 10, -4 }, { 107282, 10, -4 }, { 107282, 10, -4 }, { 3547, 10, -3 }, { 32906, 10, -4 }, { 60414, 10, -4 }, { 5785, 10, -3 }, { 35596, 10, -4 }, { 42308, 10, -4 }, { 51012, 10, -4 }, { 57725, 10, -4 }, { 6186, 10, -3 }, { 57875, 10, -4 }, { 68656, 10, -4 }, { 76626, 10, -4 }, { 76626, 10, -4 }, { 68656, 10, -4 }, { 83422, 10, -4 }, { 87407, 10, -4 }, { 29132, 10, -4 }, { 84592, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 112651, 10, -4 }, { 14643, 10, -4 }, { 98622, 10, -4 }, { 112651, 10, -4 }, { 104182, 10, -4 }, { 112651, 10, -4 }, { 110382, 10, -4 } }, y { { 7694, 10, -4 }, { -22306, 10, -4 }, { 7694, 10, -4 }, { 17694, 10, -4 }, { -7306, 10, -4 }, { 7694, 10, -4 }, { -28184, 10, -4 }, { -28184, 10, -4 }, { -37694, 10, -4 }, { -37694, 10, -4 }, { 17694, 10, -4 }, { 2694, 10, -4 }, { 22694, 10, -4 }, { 7694, 10, -4 }, { -12306, 10, -4 }, { 2694, 10, -4 }, { -7306, 10, -4 }, { 22694, 10, -4 }, { 2694, 10, -4 }, { -12652, 10, -4 }, { 17694, 10, -4 }, { 32694, 10, -4 }, { 8041, 10, -4 }, { -7514, 10, -4 }, { 2902, 10, -4 }, { 22694, 10, -4 }, { 37694, 10, -4 }, { 32694, 10, -4 }, { 2694, 10, -4 }, { -22814, 10, -4 }, { -30705, 10, -4 }, { -30705, 10, -4 }, { -22814, 10, -4 }, { -38983, 10, -4 }, { -4386, 10, -3 }, { -4386, 10, -3 }, { -38983, 10, -4 }, { 2352, 10, -3 }, { 16618, 10, -4 }, { -2055, 10, -4 }, { -2055, 10, -4 }, { 27444, 10, -4 }, { 27444, 10, -4 }, { 1868, 10, -4 }, { 8771, 10, -4 }, { -18852, 10, -4 }, { 35794, 10, -4 }, { 1424, 10, -3 }, { -10635, 10, -4 }, { 19594, 10, -4 }, { 6023, 10, -4 }, { 43894, 10, -4 }, { 35794, 10, -4 }, { -2675, 10, -4 }, { -406, 10, -4 }, { 8064, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 15, 17, 17, 18, 18, 19, 20, 21, 22, 23, 24, 26, 27 }, aid2 { 15, 16, 16, 19, 17, 19, 20, 21, 22, 23, 24, 26, 27, 25, 25, 28, 28 } } } } } }, 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 { 519, 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 6 }, { 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 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 "2021.10.14" }, value binary '00000371E07BA0000000000000000000000000000001600000003C78 81000000000000B1F400001E00000000000C0CC19E0633F6F7081400A003266264008288292122 A00998203F6C988E6EA2C4F9DB9534286CC013D8E82790C0000E00000000000210000000000000 042000000000000000'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 "2-[4-(2-methoxyphenyl)piperazin-1-yl]-4-pyrrolidin-1-yl-qu inazoline" }, { 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 "2-[4-(2-methoxyphenyl)-1-piperazinyl]-4-(1-pyrrolidinyl)qu inazoline" }, { 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 "2-[4-(2-methoxyphenyl)piperazin-1-yl]-4-pyrrolidin-1-ylqui nazoline" }, { 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 "2-[4-(2-methoxyphenyl)piperazin-1-yl]-4-pyrrolidin-1-ylqui nazoline" }, { 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 "2-[4-(2-methoxyphenyl)piperazin-1-yl]-4-pyrrolidin-1-yl-qu inazoline" }, { 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 "2-[4-(2-methoxyphenyl)piperazino]-4-pyrrolidino-quinazoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H27N5O/c1-29-21-11-5-4-10-20(21)26-14-16-28(17 -15-26)23-24-19-9-3-2-8-18(19)22(25-23)27-12-6-7-13-27/h2-5,8-11H,6-7,12-17H2, 1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "IULLYDXAGYSGRF-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 { 45, 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 "389.22156050" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H27N5O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "389.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=CC=C1N2CCN(CC2)C3=NC4=CC=CC=C4C(=N3)N5CCCC5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=CC=C1N2CCN(CC2)C3=NC4=CC=CC=C4C(=N3)N5CCCC5" }, { 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 { 447, 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 "389.22156050" } }, count { heavy-atom 29, 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 } } }