PC-Compounds ::= { { id { id cid 17755150 }, 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, o, 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, 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, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 17, 18, 6, 17, 23, 18, 19, 20, 21, 22, 24, 7, 10, 30, 9, 14, 11, 12, 14, 16, 17, 18, 31, 32, 13, 16, 15, 33, 34, 15, 35, 36, 37, 38, 39, 40, 21, 41, 42, 22, 43, 44, 45, 46, 47, 48, 25, 26, 49, 50, 51, 27, 52, 28, 53, 29, 54, 29, 55, 56 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, 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, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 7, bottom 10, below 30, parity clockwise, type tetrahedral } }, 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 { { 65188, 10, -4 }, { 48724, 10, -4 }, { 67917, 10, -4 }, { 61616, 10, -4 }, { 67829, 10, -4 }, { 62081, 10, -4 }, { 52619, 10, -4 }, { 35298, 10, -4 }, { 52619, 10, -4 }, { 65188, 10, -4 }, { 35298, 10, -4 }, { 25836, 10, -4 }, { 25836, 10, -4 }, { 43958, 10, -4 }, { 2, 10, 0 }, { 43958, 10, -4 }, { 62081, 10, -4 }, { 58509, 10, -4 }, { 54937, 10, -4 }, { 71401, 10, -4 }, { 58044, 10, -4 }, { 74508, 10, -4 }, { 77917, 10, -4 }, { 70936, 10, -4 }, { 82917, 10, -4 }, { 82917, 10, -4 }, { 92917, 10, -4 }, { 92917, 10, -4 }, { 97917, 10, -4 }, { 68206, 10, -4 }, { 70657, 10, -4 }, { 69013, 10, -4 }, { 28346, 10, -4 }, { 20462, 10, -4 }, { 20462, 10, -4 }, { 28346, 10, -4 }, { 43958, 10, -4 }, { 15391, 10, -4 }, { 15391, 10, -4 }, { 43958, 10, -4 }, { 49468, 10, -4 }, { 51112, 10, -4 }, { 71606, 10, -4 }, { 77539, 10, -4 }, { 57838, 10, -4 }, { 51906, 10, -4 }, { 79977, 10, -4 }, { 78333, 10, -4 }, { 76829, 10, -4 }, { 72862, 10, -4 }, { 65042, 10, -4 }, { 79817, 10, -4 }, { 79817, 10, -4 }, { 96017, 10, -4 }, { 96017, 10, -4 }, { 104117, 10, -4 } }, y { { -40284, 10, -4 }, { 201, 10, -4 }, { -22732, 10, -4 }, { 11769, 10, -4 }, { 30779, 10, -4 }, { -14685, 10, -4 }, { -17732, 10, -4 }, { -17732, 10, -4 }, { -27732, 10, -4 }, { -5179, 10, -4 }, { -27732, 10, -4 }, { -14685, 10, -4 }, { -30779, 10, -4 }, { -12732, 10, -4 }, { -22732, 10, -4 }, { -32732, 10, -4 }, { -30779, 10, -4 }, { 2264, 10, -4 }, { 19212, 10, -4 }, { 13831, 10, -4 }, { 28717, 10, -4 }, { 23336, 10, -4 }, { -22732, 10, -4 }, { 40284, 10, -4 }, { -14072, 10, -4 }, { -31392, 10, -4 }, { -14072, 10, -4 }, { -31392, 10, -4 }, { -22732, 10, -4 }, { -13723, 10, -4 }, { -81, 10, -2 }, { -3, 10, -2 }, { -9016, 10, -4 }, { -11592, 10, -4 }, { -33872, 10, -4 }, { -36448, 10, -4 }, { -6532, 10, -4 }, { -18585, 10, -4 }, { -26879, 10, -4 }, { -38932, 10, -4 }, { 22132, 10, -4 }, { 14333, 10, -4 }, { 7634, 10, -4 }, { 12958, 10, -4 }, { 34914, 10, -4 }, { 2959, 10, -3 }, { 20416, 10, -4 }, { 28215, 10, -4 }, { 38358, 10, -4 }, { 46178, 10, -4 }, { 42211, 10, -4 }, { -8702, 10, -4 }, { -36762, 10, -4 }, { -8702, 10, -4 }, { -36762, 10, -4 }, { -22732, 10, -4 } }, style { annotation { wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 7, 7, 8, 8, 9, 11, 23, 23, 25, 26, 27, 28 }, aid2 { 10, 9, 14, 11, 14, 16, 16, 25, 26, 27, 28, 29, 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 { 624, 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 3 }, { 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 0 }, { 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 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 "2021.05.07" }, value binary '00000371E07B30000000000000000000000000000001E20000003C60 80000000000078014000001E00000000000C28C1980432C0830000008802255250008200002502 000888010864C808603AC0D591942108608600C8C9871C88C08EC0000200001000008000040000 200000000008000000'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 "(3R)-3-[2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]-2-phenyl-3 ,5,6,7-tetrahydrocyclopenta[f]isoindol-1-one" }, { 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 "(3R)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-2-phenyl-3, 5,6,7-tetrahydrocyclopenta[f]isoindol-1-one" }, { 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 "(3R)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-ph enyl-3,5,6,7-tetrahydrocyclopenta[f]isoindol-1-one" }, { 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 "(3R)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenyl-3, 5,6,7-tetrahydrocyclopenta[f]isoindol-1-one" }, { 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 "(3R)-3-[2-(4-methylpiperazin-1-yl)-2-oxidanylidene-ethyl]- 2-phenyl-3,5,6,7-tetrahydrocyclopenta[f]isoindol-1-one" }, { 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 "(3R)-3-[2-keto-2-(4-methylpiperazino)ethyl]-2-phenyl-3,5,6 ,7-tetrahydrocyclopent[f]isoindol-1-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H27N3O2/c1-25-10-12-26(13-11-25)23(28)16-22-20 -14-17-6-5-7-18(17)15-21(20)24(29)27(22)19-8-3-2-4-9-19/h2-4,8-9,14-15,22H,5-7 ,10-13,16H2,1H3/t22-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MBGOHVUPIPFVMM-JOCHJYFZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 26, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "389.21032711" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H27N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "389.5" }, { 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)C(=O)CC2C3=C(C=C4CCCC4=C3)C(=O)N2C5=CC=CC=C5" }, { 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)C(=O)C[C@@H]2C3=C(C=C4CCCC4=C3)C(=O)N2C5=CC=CC= C5" }, { 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 { 439, 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 "389.21032711" } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }