PC-Compounds ::= { { id { id cid 11384503 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 21, 21, 22, 23, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 22, 31, 20, 7, 8, 15, 9, 10, 17, 13, 14, 20, 20, 23, 50, 9, 32, 33, 10, 34, 35, 36, 37, 38, 39, 12, 14, 16, 13, 40, 41, 42, 43, 19, 21, 22, 18, 25, 44, 45, 46, 24, 28, 24, 47, 23, 48, 26, 27, 49, 29, 51, 27, 52, 53, 30, 54, 30, 55, 56, 57, 58, 59 }, order { 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, single, single, double, single, double, single, single, single, single, double, double, single, double, single, single, 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, 57, 58, 59 }, conformers { { x { { 62712, 10, -4 }, { 91602, 10, -4 }, { 49355, 10, -4 }, { 29785, 10, -4 }, { 8803, 10, -3 }, { 75138, 10, -4 }, { 42677, 10, -4 }, { 46249, 10, -4 }, { 32892, 10, -4 }, { 36464, 10, -4 }, { 97492, 10, -4 }, { 8803, 10, -3 }, { 82194, 10, -4 }, { 97492, 10, -4 }, { 5914, 10, -3 }, { 106153, 10, -4 }, { 2, 10, 0 }, { 114813, 10, -4 }, { 106153, 10, -4 }, { 84924, 10, -4 }, { 62247, 10, -4 }, { 65819, 10, -4 }, { 72032, 10, -4 }, { 114813, 10, -4 }, { 105992, 10, -4 }, { 75604, 10, -4 }, { 7871, 10, -3 }, { 123913, 10, -4 }, { 114972, 10, -4 }, { 123993, 10, -4 }, { 6939, 10, -3 }, { 4794, 10, -3 }, { 40364, 10, -4 }, { 46454, 10, -4 }, { 52387, 10, -4 }, { 32686, 10, -4 }, { 26754, 10, -4 }, { 312, 10, -2 }, { 38776, 10, -4 }, { 90541, 10, -4 }, { 82656, 10, -4 }, { 77585, 10, -4 }, { 77585, 10, -4 }, { 18721, 10, -4 }, { 13933, 10, -4 }, { 21279, 10, -4 }, { 106153, 10, -4 }, { 58106, 10, -4 }, { 120182, 10, -4 }, { 70998, 10, -4 }, { 100587, 10, -4 }, { 79744, 10, -4 }, { 84777, 10, -4 }, { 129246, 10, -4 }, { 114949, 10, -4 }, { 129375, 10, -4 }, { 64776, 10, -4 }, { 73531, 10, -4 }, { 74005, 10, -4 } }, y { { -37943, 10, -4 }, { -5303, 10, -4 }, { -23056, 10, -4 }, { -27181, 10, -4 }, { 11646, 10, -4 }, { 78, 10, -4 }, { -15614, 10, -4 }, { -32562, 10, -4 }, { -17676, 10, -4 }, { -34624, 10, -4 }, { 24693, 10, -4 }, { 2774, 10, -3 }, { 19693, 10, -4 }, { 14693, 10, -4 }, { -20994, 10, -4 }, { 29693, 10, -4 }, { -29243, 10, -4 }, { 24693, 10, -4 }, { 9693, 10, -4 }, { 214, 10, -3 }, { -11489, 10, -4 }, { -28437, 10, -4 }, { -9427, 10, -4 }, { 14693, 10, -4 }, { 40108, 10, -4 }, { -26375, 10, -4 }, { -1687, 10, -3 }, { 29761, 10, -4 }, { 45386, 10, -4 }, { 40177, 10, -4 }, { -45386, 10, -4 }, { -12337, 10, -4 }, { -9861, 10, -4 }, { -38758, 10, -4 }, { -33435, 10, -4 }, { -11479, 10, -4 }, { -16802, 10, -4 }, { -379, 10, -2 }, { -40376, 10, -4 }, { 33409, 10, -4 }, { 30832, 10, -4 }, { 2384, 10, -3 }, { 15546, 10, -4 }, { -23176, 10, -4 }, { -30522, 10, -4 }, { -3531, 10, -3 }, { 3493, 10, -4 }, { -6874, 10, -4 }, { 11593, 10, -4 }, { 4693, 10, -4 }, { 43146, 10, -4 }, { -3099, 10, -3 }, { -15591, 10, -4 }, { 26599, 10, -4 }, { 51586, 10, -4 }, { 43257, 10, -4 }, { -49526, 10, -4 }, { -5, 10, 0 }, { -41245, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 14, 15, 15, 16, 16, 18, 18, 19, 21, 22, 23, 25, 26, 28, 29 }, aid2 { 14, 16, 19, 21, 22, 18, 25, 24, 28, 24, 23, 26, 27, 29, 27, 30, 30 } } } } } }, 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 { 623, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 3 }, { 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 '00000371E07BB0000000000000000000000000000001600000003C60 C1000000000058C15400001E00100000000C0CC1980633C6C3C004008802244250008208002122 000888000F6C888E6622C4F1DB9530286CD613D8E827B0C0C00E88400240041210001080048008 242000000000000000'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 "N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-1,2-dihydro benzo[e]indole-3-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 "N-[4-methoxy-3-(4-methyl-1-piperazinyl)phenyl]-1,2-dihydro benzo[e]indole-3-carboxamide" }, { 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 "N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-1,2- dihydrobenzo[e]indole-3-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 "N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-1,2-dihydro benzo[e]indole-3-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 "N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-1,2-dihydro benzo[e]indole-3-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 "N-[4-methoxy-3-(4-methylpiperazino)phenyl]-1,2-dihydrobenz [e]indole-3-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/C25H28N4O2/c1-27-13-15-28(16-14-27)23-17-19(8-10- 24(23)31-2)26-25(30)29-12-11-21-20-6-4-3-5-18(20)7-9-22(21)29/h3-10,17H,11-16H 2,1-2H3,(H,26,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HNWBOBAUHUFDES-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 { 39, 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 "416.22122615" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H28N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "416.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1CCN(CC1)C2=C(C=CC(=C2)NC(=O)N3CCC4=C3C=CC5=CC=CC=C45)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1CCN(CC1)C2=C(C=CC(=C2)NC(=O)N3CCC4=C3C=CC5=CC=CC=C45)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 { 48, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "416.22122615" } }, count { heavy-atom 31, 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 2 } } }