PC-Compounds ::= { { id { id cid 60848 }, 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 }, 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, 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, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 13, 25, 28, 8, 9, 12, 10, 11, 13, 14, 18, 38, 12, 22, 15, 24, 40, 10, 29, 30, 11, 31, 32, 33, 34, 35, 36, 15, 14, 16, 19, 17, 37, 18, 20, 21, 23, 39, 25, 41, 26, 42, 23, 43, 44, 27, 45, 46, 26, 47, 48, 49, 50, 51, 52, 53 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 84939, 10, -4 }, { 2866, 10, -3 }, { 94939, 10, -4 }, { 84939, 10, -4 }, { 64103, 10, -4 }, { 94939, 10, -4 }, { 114939, 10, -4 }, { 99939, 10, -4 }, { 84939, 10, -4 }, { 94939, 10, -4 }, { 79939, 10, -4 }, { 99939, 10, -4 }, { 79939, 10, -4 }, { 69939, 10, -4 }, { 109939, 10, -4 }, { 64103, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 114939, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 99939, 10, -4 }, { 109939, 10, -4 }, { 124939, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 129939, 10, -4 }, { 2, 10, 0 }, { 104689, 10, -4 }, { 104689, 10, -4 }, { 86016, 10, -4 }, { 79113, 10, -4 }, { 93863, 10, -4 }, { 100765, 10, -4 }, { 7519, 10, -3 }, { 7519, 10, -3 }, { 66029, 10, -4 }, { 66029, 10, -4 }, { 121139, 10, -4 }, { 111839, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 96839, 10, -4 }, { 113039, 10, -4 }, { 130765, 10, -4 }, { 123863, 10, -4 }, { 31951, 10, -4 }, { 12457, 10, -3 }, { 133039, 10, -4 }, { 135309, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -27671, 10, -4 }, { -901, 10, -3 }, { 697, 10, -3 }, { -1035, 10, -3 }, { -27058, 10, -4 }, { 24291, 10, -4 }, { 697, 10, -3 }, { -169, 10, -3 }, { 697, 10, -3 }, { -1035, 10, -3 }, { -169, 10, -3 }, { 1563, 10, -3 }, { -1901, 10, -3 }, { -1901, 10, -3 }, { 1563, 10, -3 }, { -10963, 10, -4 }, { -1401, 10, -3 }, { -2401, 10, -3 }, { 24291, 10, -4 }, { -901, 10, -3 }, { -2901, 10, -3 }, { 32951, 10, -4 }, { 32951, 10, -4 }, { 697, 10, -3 }, { -1401, 10, -3 }, { -2401, 10, -3 }, { -169, 10, -3 }, { -1401, 10, -3 }, { -5675, 10, -4 }, { 2295, 10, -4 }, { 13076, 10, -4 }, { 9091, 10, -4 }, { -16456, 10, -4 }, { -12471, 10, -4 }, { 2295, 10, -4 }, { -5675, 10, -4 }, { -507, 10, -3 }, { -32951, 10, -4 }, { 24291, 10, -4 }, { 1601, 10, -4 }, { -281, 10, -3 }, { -3521, 10, -3 }, { 3832, 10, -3 }, { 3832, 10, -3 }, { 9091, 10, -4 }, { 13076, 10, -4 }, { -2711, 10, -3 }, { -479, 10, -3 }, { -7059, 10, -4 }, { 141, 10, -3 }, { -8641, 10, -4 }, { -1711, 10, -3 }, { -1938, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 12, 14, 15, 16, 17, 17, 18, 19, 20, 21, 22, 25 }, aid2 { 14, 18, 12, 22, 15, 16, 19, 17, 18, 20, 21, 23, 25, 26, 23, 26 } } } } } }, 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 { 525, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 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 "2021.10.14" }, value binary '00000371E07BB0000000000000000000000000000001600000003C58 8000000000005801FC00001E00100000000C0CC19E063FF6F3C99400A803377774008288293732 2009D9A1BE7CD88C66F2C4BDBB9431286CD613C8E9A7B8D9B39E00400100000200000080020000 040000000000000000'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-[3-(ethylamino)-2-pyridyl]piperazin-1-yl]-(5-methoxy-1H -indol-2-yl)methanone" }, { 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-[3-(ethylamino)-2-pyridinyl]-1-piperazinyl]-(5-methoxy- 1H-indol-2-yl)methanone" }, { 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-[3-(ethylamino)pyridin-2-yl]piperazin-1-yl]-(5-methoxy- 1H-indol-2-yl)methanone" }, { 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-[3-(ethylamino)pyridin-2-yl]piperazin-1-yl]-(5-methoxy- 1H-indol-2-yl)methanone" }, { 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-[3-(ethylamino)pyridin-2-yl]piperazin-1-yl]-(5-methoxy- 1H-indol-2-yl)methanone" }, { 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-[3-(ethylamino)-2-pyridyl]piperazino]-(5-methoxy-1H-ind ol-2-yl)methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H25N5O2/c1-3-22-18-5-4-8-23-20(18)25-9-11-26(1 2-10-25)21(27)19-14-15-13-16(28-2)6-7-17(15)24-19/h4-8,13-14,22,24H,3,9-12H2,1 -2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "UCPOMLWZWRTIAA-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 { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "379.20082506" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H25N5O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "379.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCNC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=C(N3)C=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 "CCNC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=C(N3)C=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 { 735, 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 "379.20082506" } }, count { heavy-atom 28, 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 } } }