PC-Compounds ::= { { id { id cid 60149 }, 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 }, element { cl, f, 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, 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, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30 }, aid2 { 25, 31, 24, 11, 12, 14, 17, 18, 23, 16, 19, 24, 21, 24, 52, 9, 10, 13, 32, 11, 33, 34, 12, 35, 36, 37, 38, 39, 40, 15, 17, 16, 41, 42, 18, 20, 43, 44, 45, 22, 21, 46, 47, 25, 48, 49, 50, 26, 51, 27, 28, 26, 53, 29, 54, 30, 55, 31, 56, 31, 57 }, 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, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 6787, 10, -3 }, { 64897, 10, -4 }, { 64763, 10, -4 }, { 55443, 10, -4 }, { 80761, 10, -4 }, { 80789, 10, -4 }, { 5855, 10, -3 }, { 51871, 10, -4 }, { 68335, 10, -4 }, { 54978, 10, -4 }, { 71441, 10, -4 }, { 55443, 10, -4 }, { 6787, 10, -3 }, { 45981, 10, -4 }, { 77654, 10, -4 }, { 61279, 10, -4 }, { 45981, 10, -4 }, { 90277, 10, -4 }, { 3732, 10, -3 }, { 90294, 10, -4 }, { 3732, 10, -3 }, { 5855, 10, -3 }, { 74897, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 68335, 10, -4 }, { 51871, 10, -4 }, { 71441, 10, -4 }, { 54978, 10, -4 }, { 64763, 10, -4 }, { 6269, 10, -3 }, { 46402, 10, -4 }, { 48046, 10, -4 }, { 6854, 10, -3 }, { 74473, 10, -4 }, { 54772, 10, -4 }, { 4884, 10, -3 }, { 7691, 10, -3 }, { 75267, 10, -4 }, { 67664, 10, -4 }, { 61731, 10, -4 }, { 7786, 10, -3 }, { 83793, 10, -4 }, { 67479, 10, -4 }, { 91556, 10, -4 }, { 96444, 10, -4 }, { 3732, 10, -3 }, { 96459, 10, -4 }, { 91594, 10, -4 }, { 3732, 10, -3 }, { 78883, 10, -4 }, { 23291, 10, -4 }, { 72475, 10, -4 }, { 45804, 10, -4 }, { 77508, 10, -4 }, { 50837, 10, -4 } }, y { { -6824, 10, -4 }, { -62892, 10, -4 }, { 48929, 10, -4 }, { 19739, 10, -4 }, { -24871, 10, -4 }, { 40812, 10, -4 }, { 56992, 10, -4 }, { 729, 10, -4 }, { 8172, 10, -4 }, { 2791, 10, -4 }, { 17677, 10, -4 }, { 12296, 10, -4 }, { -8776, 10, -4 }, { 29244, 10, -4 }, { -11824, 10, -4 }, { 31306, 10, -4 }, { -16824, 10, -4 }, { -21824, 10, -4 }, { 43886, 10, -4 }, { -6824, 10, -4 }, { 53885, 10, -4 }, { -26824, 10, -4 }, { -34376, 10, -4 }, { 48912, 10, -4 }, { -11824, 10, -4 }, { -21824, 10, -4 }, { -36438, 10, -4 }, { -41819, 10, -4 }, { -45944, 10, -4 }, { -51325, 10, -4 }, { -53387, 10, -4 }, { -3886, 10, -4 }, { 11092, 10, -4 }, { 3293, 10, -4 }, { -3406, 10, -4 }, { 1917, 10, -4 }, { 23874, 10, -4 }, { 1855, 10, -3 }, { 9376, 10, -4 }, { 17175, 10, -4 }, { 35441, 10, -4 }, { 30118, 10, -4 }, { 2511, 10, -3 }, { 30433, 10, -4 }, { -16824, 10, -4 }, { 37819, 10, -4 }, { 44523, 10, -4 }, { -624, 10, -4 }, { 53227, 10, -4 }, { 59948, 10, -4 }, { -33024, 10, -4 }, { 62892, 10, -4 }, { -24924, 10, -4 }, { -31824, 10, -4 }, { -40541, 10, -4 }, { -47222, 10, -4 }, { -55939, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 13, 13, 15, 15, 18, 20, 22, 23, 23, 25, 27, 28, 29, 30 }, aid2 { 17, 18, 15, 17, 18, 20, 22, 25, 26, 27, 28, 26, 29, 30, 31, 31 } } } } } }, 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 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 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 '00000371E07BA100040000000000000000000000000162C000003C60 8000000000005801F400001F02100000000D0AC11E2C3DC0F3CC1000A803346754008280203107 2008D8A03866988860E2C19391942008689602C8C8071080C00E80004020000200000000804000 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 "1-[2-[4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]-1-piperidy l]ethyl]imidazolidin-2-one" }, { 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 "1-[2-[4-[5-chloro-1-(4-fluorophenyl)-3-indolyl]-1-piperidi nyl]ethyl]-2-imidazolidinone" }, { 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 "1-[2-[4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1 -yl]ethyl]imidazolidin-2-one" }, { 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 "1-[2-[4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1 -yl]ethyl]imidazolidin-2-one" }, { 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 "1-[2-[4-[5-chloranyl-1-(4-fluorophenyl)indol-3-yl]piperidi n-1-yl]ethyl]imidazolidin-2-one" }, { 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 "1-[2-[4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]piperidino] ethyl]-2-imidazolidinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C24H26ClFN4O/c25-18-1-6-23-21(15-18)22(16-30(23)2 0-4-2-19(26)3-5-20)17-7-10-28(11-8-17)13-14-29-12-9-27-24(29)31/h1-6,15-17H,7- 14H2,(H,27,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "GZKLJWGUPQBVJQ-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 { 41, 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 "440.1779173" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H26ClFN4O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "440.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCC1C2=CN(C3=C2C=C(C=C3)Cl)C4=CC=C(C=C4)F)CCN5CCNC5=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCC1C2=CN(C3=C2C=C(C=C3)Cl)C4=CC=C(C=C4)F)CCN5CCNC5=O" }, { 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 { 405, 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 "440.1779173" } }, 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 -1 } } }