PC-Compounds ::= { { id { id cid 8044813 }, 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 }, element { f, 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, 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, 4, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26 }, aid2 { 27, 13, 14, 19, 8, 10, 17, 6, 11, 12, 15, 8, 9, 15, 16, 10, 18, 19, 13, 28, 29, 14, 30, 31, 32, 33, 34, 35, 36, 20, 37, 21, 38, 39, 40, 41, 22, 21, 42, 43, 23, 24, 25, 44, 26, 45, 27, 46, 27, 47 }, order { single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 6, ltop -1, lbottom 5, right 15, rtop 36, rbottom 7, parity opposite, type planar } }, 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 }, conformers { { x { { 95519, 10, -4 }, { 2, 10, 0 }, { 497, 10, -2 }, { 4381, 10, -3 }, { 398, 10, -2 }, { 497, 10, -2 }, { 53272, 10, -4 }, { 4381, 10, -3 }, { 59108, 10, -4 }, { 53272, 10, -4 }, { 36071, 10, -4 }, { 33628, 10, -4 }, { 26171, 10, -4 }, { 23728, 10, -4 }, { 56378, 10, -4 }, { 3515, 10, -3 }, { 3515, 10, -3 }, { 69108, 10, -4 }, { 56378, 10, -4 }, { 26489, 10, -4 }, { 26489, 10, -4 }, { 66164, 10, -4 }, { 6927, 10, -3 }, { 72842, 10, -4 }, { 79055, 10, -4 }, { 82627, 10, -4 }, { 85734, 10, -4 }, { 42138, 10, -4 }, { 35867, 10, -4 }, { 31701, 10, -4 }, { 39097, 10, -4 }, { 28098, 10, -4 }, { 20702, 10, -4 }, { 17662, 10, -4 }, { 23933, 10, -4 }, { 62445, 10, -4 }, { 3515, 10, -3 }, { 3515, 10, -3 }, { 69108, 10, -4 }, { 75308, 10, -4 }, { 69108, 10, -4 }, { 2112, 10, -3 }, { 2112, 10, -3 }, { 6513, 10, -3 }, { 70916, 10, -4 }, { 80981, 10, -4 }, { 86768, 10, -4 } }, y { { -28758, 10, -4 }, { 2627, 10, -3 }, { -27952, 10, -4 }, { -7956, 10, -4 }, { 2345, 10, -3 }, { 22039, 10, -4 }, { 5091, 10, -4 }, { 2044, 10, -4 }, { -2956, 10, -4 }, { -11004, 10, -4 }, { 32728, 10, -4 }, { 15581, 10, -4 }, { 34138, 10, -4 }, { 16992, 10, -4 }, { 14596, 10, -4 }, { 7044, 10, -4 }, { -12956, 10, -4 }, { -2956, 10, -4 }, { -20509, 10, -4 }, { 2044, 10, -4 }, { -7956, 10, -4 }, { -22571, 10, -4 }, { -32076, 10, -4 }, { -15128, 10, -4 }, { -34138, 10, -4 }, { -1719, 10, -3 }, { -26696, 10, -4 }, { 34006, 10, -4 }, { 38925, 10, -4 }, { 9688, 10, -4 }, { 1266, 10, -3 }, { 40032, 10, -4 }, { 3706, 10, -3 }, { 15714, 10, -4 }, { 10795, 10, -4 }, { 15875, 10, -4 }, { 13244, 10, -4 }, { -19156, 10, -4 }, { -9156, 10, -4 }, { -2956, 10, -4 }, { 3244, 10, -4 }, { 5144, 10, -4 }, { -11056, 10, -4 }, { -36691, 10, -4 }, { -9235, 10, -4 }, { -40032, 10, -4 }, { -12576, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 4, 7, 7, 8, 9, 16, 17, 20, 22, 22, 23, 24, 25, 26 }, aid2 { 8, 10, 17, 8, 9, 16, 10, 20, 21, 21, 23, 24, 25, 26, 27, 27 } } } } } }, 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 { 544, 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 0 }, { 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 4 }, { 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 '00000371E07B31000000000000000000000000000001600000003C58 8000000000005801F000001F00080000000C0CE19E0E3EC0B30C1C00A803B47744009280203702 2018D821B864D80A20F2C095B1872108608800D8C9871889C09E80000000000000000000000000 000000000000000000'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-fluorophenyl)-[2-methyl-1-[(Z)-morpholinoiminomethyl]in dolizin-3-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-fluorophenyl)-[2-methyl-1-[(Z)-4-morpholinyliminomethyl ]-3-indolizinyl]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-fluorophenyl)-[2-methyl-1-[(Z)-morpholin-4-ylimi nomethyl]indolizin-3-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-fluorophenyl)-[2-methyl-1-[(Z)-morpholin-4-yliminomethy l]indolizin-3-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-fluorophenyl)-[2-methyl-1-[(Z)-morpholin-4-yliminomethy l]indolizin-3-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-fluorophenyl)-[2-methyl-1-[(Z)-morpholinoiminomethyl]in dolizin-3-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/C21H20FN3O2/c1-15-18(14-23-24-10-12-27-13-11-24)1 9-4-2-3-9-25(19)20(15)21(26)16-5-7-17(22)8-6-16/h2-9,14H,10-13H2,1H3/b23-14-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "KDSBZSKQRJZTIK-UCQKPKSFSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 45, 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 "365.15395505" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H20FN3O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "365.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(N2C=CC=CC2=C1C=NN3CCOCC3)C(=O)C4=CC=C(C=C4)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(N2C=CC=CC2=C1/C=N\N3CCOCC3)C(=O)C4=CC=C(C=C4)F" }, { 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 { 463, 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 "365.15395505" } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }