PC-Compounds ::= { { id { id cid 58809650 }, 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, 67, 68, 69, 70 }, element { o, o, n, n, 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, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 35, 35, 35 }, aid2 { 15, 26, 35, 10, 11, 14, 12, 13, 15, 15, 22, 46, 16, 17, 16, 19, 17, 20, 49, 23, 30, 31, 12, 36, 37, 13, 38, 39, 40, 41, 42, 43, 16, 44, 45, 18, 19, 24, 25, 21, 47, 48, 23, 50, 51, 26, 29, 52, 53, 27, 54, 28, 55, 32, 28, 56, 57, 33, 58, 59, 60, 61, 62, 63, 64, 34, 65, 34, 66, 67, 68, 69, 70 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { 98622, 10, -4 }, { 107282, 10, -4 }, { 72641, 10, -4 }, { 89962, 10, -4 }, { 107282, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 98622, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 115942, 10, -4 }, { 63981, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 115942, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 124603, 10, -4 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 124603, 10, -4 }, { 133263, 10, -4 }, { 133263, 10, -4 }, { 107282, 10, -4 }, { 85287, 10, -4 }, { 77316, 10, -4 }, { 66535, 10, -4 }, { 70521, 10, -4 }, { 96067, 10, -4 }, { 92082, 10, -4 }, { 77316, 10, -4 }, { 85287, 10, -4 }, { 67966, 10, -4 }, { 59996, 10, -4 }, { 107282, 10, -4 }, { 61426, 10, -4 }, { 57441, 10, -4 }, { 41291, 10, -4 }, { 49215, 10, -4 }, { 532, 10, -2 }, { 70087, 10, -4 }, { 66101, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 124603, 10, -4 }, { 69541, 10, -4 }, { 7801, 10, -3 }, { 75741, 10, -4 }, { 52221, 10, -4 }, { 49951, 10, -4 }, { 58421, 10, -4 }, { 124603, 10, -4 }, { 138632, 10, -4 }, { 138632, 10, -4 }, { 101082, 10, -4 }, { 107282, 10, -4 }, { 113482, 10, -4 } }, y { { 2327, 10, -4 }, { -2673, 10, -4 }, { 27327, 10, -4 }, { 17327, 10, -4 }, { 17327, 10, -4 }, { 17327, 10, -4 }, { 32327, 10, -4 }, { 2327, 10, -4 }, { -27673, 10, -4 }, { 32327, 10, -4 }, { 17327, 10, -4 }, { 27327, 10, -4 }, { 12327, 10, -4 }, { 32327, 10, -4 }, { 12327, 10, -4 }, { 27327, 10, -4 }, { 12327, 10, -4 }, { 17327, 10, -4 }, { 27327, 10, -4 }, { -2673, 10, -4 }, { -12673, 10, -4 }, { 12327, 10, -4 }, { -17673, 10, -4 }, { 1198, 10, -3 }, { 32673, 10, -4 }, { 2327, 10, -4 }, { 17118, 10, -4 }, { 27535, 10, -4 }, { 17327, 10, -4 }, { -32673, 10, -4 }, { -32673, 10, -4 }, { -2673, 10, -4 }, { 12327, 10, -4 }, { 2327, 10, -4 }, { -12673, 10, -4 }, { 37076, 10, -4 }, { 37076, 10, -4 }, { 18403, 10, -4 }, { 11501, 10, -4 }, { 2625, 10, -3 }, { 33153, 10, -4 }, { 7577, 10, -4 }, { 7577, 10, -4 }, { 37076, 10, -4 }, { 37076, 10, -4 }, { 23527, 10, -4 }, { -375, 10, -3 }, { 3153, 10, -4 }, { -773, 10, -4 }, { -11597, 10, -4 }, { -18499, 10, -4 }, { -1875, 10, -3 }, { -11847, 10, -4 }, { 578, 10, -3 }, { 38873, 10, -4 }, { 13998, 10, -4 }, { 30656, 10, -4 }, { 23527, 10, -4 }, { -38043, 10, -4 }, { -35773, 10, -4 }, { -27304, 10, -4 }, { -27304, 10, -4 }, { -35773, 10, -4 }, { -38043, 10, -4 }, { -8873, 10, -4 }, { 15427, 10, -4 }, { -773, 10, -4 }, { -12673, 10, -4 }, { -18873, 10, -4 }, { -12673, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 17, 18, 18, 19, 22, 22, 24, 25, 26, 27, 29, 32, 33 }, aid2 { 16, 17, 16, 19, 18, 19, 24, 25, 26, 29, 27, 28, 32, 28, 33, 34, 34 } } } } } }, 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 { 643, 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 7 }, { 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 2 }, { 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 9 }, { 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 '00000371F07BB0000000000000000000000000000000000000003C78 81000000000000B1F400001E00100000000C0CC19F0633F6F7C81400A803266274008288292122 A00998A03F6C988E6EA2C4F9DB9534286CD613D8E82790C0000E00000000000210000000000000 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 "4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl ]-N-(2-methoxyphenyl)piperazine-1-carboxamide" }, { 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 "4-[[4-[3-(dimethylamino)propylamino]-2-quinazolinyl]methyl ]-N-(2-methoxyphenyl)-1-piperazinecarboxamide" }, { 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 "4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl ]-N-(2-methoxyphenyl)piperazine-1-carboxamide" }, { 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 "4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl ]-N-(2-methoxyphenyl)piperazine-1-carboxamide" }, { 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 "4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl ]-N-(2-methoxyphenyl)piperazine-1-carboxamide" }, { 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 "4-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl ]-N-(2-methoxyphenyl)piperazine-1-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C26H35N7O2/c1-31(2)14-8-13-27-25-20-9-4-5-10-21(2 0)28-24(30-25)19-32-15-17-33(18-16-32)26(34)29-22-11-6-7-12-23(22)35-3/h4-7,9- 12H,8,13-19H2,1-3H3,(H,29,34)(H,27,28,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "JMKIVBOISBTLBR-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 { 28, 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 "477.28522338" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H35N7O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "477.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN(C)CCCNC1=NC(=NC2=CC=CC=C21)CN3CCN(CC3)C(=O)NC4=CC=CC=C4 OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN(C)CCCNC1=NC(=NC2=CC=CC=C21)CN3CCN(CC3)C(=O)NC4=CC=CC=C4 OC" }, { 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 { 859, 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 "477.28522338" } }, count { heavy-atom 35, 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 } } }