PC-Compounds ::= { { id { id cid 46942483 }, 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 }, element { o, 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, 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, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 25, 25, 26, 26, 27, 28, 28, 29, 30, 31, 32, 32, 32 }, aid2 { 23, 29, 24, 8, 9, 12, 10, 11, 13, 19, 24, 50, 7, 30, 32, 31, 10, 33, 34, 11, 35, 36, 37, 38, 39, 40, 14, 15, 41, 42, 43, 17, 44, 18, 45, 17, 18, 19, 46, 47, 48, 49, 22, 23, 28, 23, 24, 26, 25, 27, 30, 31, 27, 52, 51, 29, 53, 54, 55, 56, 57, 58, 59 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, double, single, single, 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 }, conformers { { x { { 107404, 10, -4 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 94282, 10, -4 }, { 84282, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 107404, 10, -4 }, { 113241, 10, -4 }, { 97372, 10, -4 }, { 81192, 10, -4 }, { 10016, 10, -3 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 49272, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 77331, 10, -4 }, { 82742, 10, -4 }, { 86728, 10, -4 }, { 75252, 10, -4 }, { 75252, 10, -4 }, { 75252, 10, -4 }, { 109331, 10, -4 }, { 119441, 10, -4 }, { 103269, 10, -4 }, { 75295, 10, -4 }, { 105176, 10, -4 }, { 103804, 10, -4 }, { 95144, 10, -4 } }, y { { 5213, 10, -4 }, { -11739, 10, -4 }, { -41739, 10, -4 }, { -51739, 10, -4 }, { -11739, 10, -4 }, { 48649, 10, -4 }, { 48649, 10, -4 }, { -36739, 10, -4 }, { -51739, 10, -4 }, { -41739, 10, -4 }, { -56739, 10, -4 }, { -36739, 10, -4 }, { -56739, 10, -4 }, { -26739, 10, -4 }, { -41739, 10, -4 }, { -26739, 10, -4 }, { -21739, 10, -4 }, { -36739, 10, -4 }, { -21739, 10, -4 }, { 18261, 10, -4 }, { 3261, 10, -4 }, { 23261, 10, -4 }, { 8261, 10, -4 }, { -6739, 10, -4 }, { 33261, 10, -4 }, { 8261, 10, -4 }, { 18261, 10, -4 }, { 21308, 10, -4 }, { 13261, 10, -4 }, { 39139, 10, -4 }, { 39139, 10, -4 }, { 56739, 10, -4 }, { -3199, 10, -3 }, { -3199, 10, -3 }, { -57565, 10, -4 }, { -50663, 10, -4 }, { -35913, 10, -4 }, { -42816, 10, -4 }, { -61489, 10, -4 }, { -61489, 10, -4 }, { -5137, 10, -3 }, { -59839, 10, -4 }, { -62109, 10, -4 }, { -23639, 10, -4 }, { -47939, 10, -4 }, { -15539, 10, -4 }, { -39839, 10, -4 }, { -27565, 10, -4 }, { -20663, 10, -4 }, { -8639, 10, -4 }, { 21361, 10, -4 }, { 5161, 10, -4 }, { 27201, 10, -4 }, { 13261, 10, -4 }, { 37223, 10, -4 }, { 37223, 10, -4 }, { 53095, 10, -4 }, { 61755, 10, -4 }, { 60384, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 7, 12, 12, 14, 15, 16, 16, 20, 20, 20, 21, 21, 22, 25, 25, 26, 28 }, aid2 { 23, 29, 7, 30, 31, 14, 15, 17, 18, 17, 18, 22, 23, 28, 23, 26, 27, 30, 31, 27, 29 } } } } } }, 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 { 632, 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 5 }, { 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 1 }, { 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 5 }, { 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 '00000371E07BB0000000000000000000000000000001624000003C60 8000000000004801FC00001E00180000000C0CE19A063EC6D3C80440AA02BD77D400920C0035A2 0018D8A12E6CD80C66BECCF5DB96BD68E6EE11C8E98798D9F28EC8000300001800009000060000 300000000000000000'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-(4-methylpiperazin-1-yl)phenyl]methyl]-4-(1-methylpy razol-4-yl)benzofuran-7-carboxamide" }, { 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-(4-methyl-1-piperazinyl)phenyl]methyl]-4-(1-methyl-4 -pyrazolyl)-7-benzofurancarboxamide" }, { 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-(4-methylpiperazin-1-yl)phenyl]methyl]-4-(1-m ethylpyrazol-4-yl)-1-benzofuran-7-carboxamide" }, { 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-(4-methylpiperazin-1-yl)phenyl]methyl]-4-(1-methylpy razol-4-yl)-1-benzofuran-7-carboxamide" }, { 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-(4-methylpiperazin-1-yl)phenyl]methyl]-4-(1-methylpy razol-4-yl)-1-benzofuran-7-carboxamide" }, { 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-(4-methylpiperazino)benzyl]-4-(1-methylpyrazol-4-yl)b enzofuran-7-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H27N5O2/c1-28-10-12-30(13-11-28)20-5-3-18(4-6- 20)15-26-25(31)23-8-7-21(19-16-27-29(2)17-19)22-9-14-32-24(22)23/h3-9,14,16-17 H,10-13,15H2,1-2H3,(H,26,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "APQBEOIYFVLRJI-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 { 3, 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 "429.21647512" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H27N5O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "429.5" }, { 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)C2=CC=C(C=C2)CNC(=O)C3=C4C(=C(C=C3)C5=CN(N=C5)C )C=CO4" }, { 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)C2=CC=C(C=C2)CNC(=O)C3=C4C(=C(C=C3)C5=CN(N=C5)C )C=CO4" }, { 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 { 665, 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 "429.21647512" } }, count { heavy-atom 32, 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 } } }