PC-Compounds ::= { { id { id cid 44528711 }, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, element { cl, cl, 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, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37 }, aid2 { 26, 31, 8, 20, 23, 11, 12, 13, 16, 18, 23, 38, 9, 16, 17, 11, 39, 40, 14, 15, 19, 41, 42, 43, 14, 44, 45, 15, 46, 47, 48, 49, 50, 51, 52, 53, 21, 22, 20, 54, 55, 24, 25, 56, 57, 26, 58, 27, 59, 28, 29, 60, 30, 61, 31, 31, 62, 33, 34, 32, 63, 32, 64, 65, 35, 66, 36, 67, 37, 38, 37, 68, 69 }, order { single, single, single, single, double, single, single, single, single, single, single, triple, 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, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 3, top 9, bottom 16, below 17, parity any, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { 1, 10, 1 }, { 9, 10, 0 }, { 7866, 10, -3 }, { 44019, 10, -4 }, { 5, 10, 0 }, { 6134, 10, -3 }, { 26699, 10, -4 }, { 7, 10, 0 }, { 65, 10, -1 }, { 4, 10, 0 }, { 55, 10, -1 }, { 55, 10, -1 }, { 4, 10, 0 }, { 5, 10, 0 }, { 35, 10, -1 }, { 6134, 10, -3 }, { 75, 10, -1 }, { 7, 10, 0 }, { 35, 10, -1 }, { 7866, 10, -3 }, { 85, 10, -1 }, { 7, 10, 0 }, { 5268, 10, -3 }, { 25, 10, -1 }, { 4, 10, 0 }, { 9, 10, 0 }, { 75, 10, -1 }, { 5268, 10, -3 }, { 2, 10, 0 }, { 35, 10, -1 }, { 85, 10, -1 }, { 25, 10, -1 }, { 44019, 10, -4 }, { 6134, 10, -3 }, { 44019, 10, -4 }, { 6134, 10, -3 }, { 5268, 10, -3 }, { 35359, 10, -4 }, { 70826, 10, -4 }, { 63923, 10, -4 }, { 431, 10, -2 }, { 49174, 10, -4 }, { 56077, 10, -4 }, { 5975, 10, -3 }, { 5975, 10, -3 }, { 34174, 10, -4 }, { 41077, 10, -4 }, { 55826, 10, -4 }, { 48923, 10, -4 }, { 3025, 10, -3 }, { 3025, 10, -3 }, { 59219, 10, -4 }, { 55234, 10, -4 }, { 66015, 10, -4 }, { 73985, 10, -4 }, { 80781, 10, -4 }, { 84766, 10, -4 }, { 881, 10, -2 }, { 638, 10, -2 }, { 219, 10, -2 }, { 462, 10, -2 }, { 719, 10, -2 }, { 138, 10, -2 }, { 381, 10, -2 }, { 219, 10, -2 }, { 3865, 10, -3 }, { 66709, 10, -4 }, { 66709, 10, -4 }, { 5268, 10, -3 } }, y { { 1451, 10, -3 }, { 3183, 10, -3 }, { -7811, 10, -4 }, { -17811, 10, -4 }, { 1451, 10, -3 }, { -17811, 10, -4 }, { -57811, 10, -4 }, { -2811, 10, -4 }, { 5849, 10, -4 }, { 3183, 10, -3 }, { 5849, 10, -4 }, { 2317, 10, -3 }, { 1451, 10, -3 }, { 3183, 10, -3 }, { 2317, 10, -3 }, { -7811, 10, -4 }, { 5849, 10, -4 }, { -22811, 10, -4 }, { 4049, 10, -3 }, { -17811, 10, -4 }, { 5849, 10, -4 }, { 1451, 10, -3 }, { -22811, 10, -4 }, { 4049, 10, -3 }, { 49151, 10, -4 }, { 1451, 10, -3 }, { 2317, 10, -3 }, { -32811, 10, -4 }, { 49151, 10, -4 }, { 57811, 10, -4 }, { 2317, 10, -3 }, { 57811, 10, -4 }, { -37811, 10, -4 }, { -37811, 10, -4 }, { -47811, 10, -4 }, { -47811, 10, -4 }, { -52811, 10, -4 }, { -52811, 10, -4 }, { 797, 10, -3 }, { 11955, 10, -4 }, { 372, 10, -2 }, { 3729, 10, -4 }, { -256, 10, -4 }, { 19185, 10, -4 }, { 27155, 10, -4 }, { 12389, 10, -4 }, { 8404, 10, -4 }, { 33951, 10, -4 }, { 37936, 10, -4 }, { 27155, 10, -4 }, { 19185, 10, -4 }, { -1985, 10, -4 }, { -8888, 10, -4 }, { -2756, 10, -3 }, { -2756, 10, -3 }, { -23637, 10, -4 }, { -16734, 10, -4 }, { 48, 10, -3 }, { 1451, 10, -3 }, { 35121, 10, -4 }, { 49151, 10, -4 }, { 28539, 10, -4 }, { 49151, 10, -4 }, { 6318, 10, -3 }, { 6318, 10, -3 }, { -34711, 10, -4 }, { -34711, 10, -4 }, { -50911, 10, -4 }, { -59011, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 17, 17, 19, 19, 21, 22, 24, 25, 26, 27, 28, 28, 29, 30, 33, 34, 35, 36 }, aid2 { 9, 21, 22, 24, 25, 26, 27, 29, 30, 31, 31, 33, 34, 32, 32, 35, 36, 37, 37 } } } } } }, 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 { 834, 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 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 6 }, { 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 '00000371E07B30000600000000000000000000000000000000003C78 C1020000000000015000001E02000000000D46E19826300083000400980621521000A200002405 00088A41080EC80AA63281B71987310866C60198A98F98C8E08E84000220000000040800044000 000008000000000000'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 "3-[2-(3,4-dichlorophenyl)-2-[2-(4-phenyl-1-piperidyl)ethyl ]morpholine-4-carbonyl]benzonitrile" }, { 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 "3-[[2-(3,4-dichlorophenyl)-2-[2-(4-phenyl-1-piperidinyl)et hyl]-4-morpholinyl]-oxomethyl]benzonitrile" }, { 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 "3-[2-(3,4-dichlorophenyl)-2-[2-(4-phenylpiperidin-1-yl)eth yl]morpholine-4-carbonyl]benzonitrile" }, { 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 "3-[2-(3,4-dichlorophenyl)-2-[2-(4-phenylpiperidin-1-yl)eth yl]morpholine-4-carbonyl]benzonitrile" }, { 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 "3-[2-(3,4-dichlorophenyl)-2-[2-(4-phenylpiperidin-1-yl)eth yl]morpholin-4-yl]carbonylbenzenecarbonitrile" }, { 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 "3-[2-(3,4-dichlorophenyl)-2-[2-(4-phenylpiperidino)ethyl]m orpholine-4-carbonyl]benzonitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C31H31Cl2N3O2/c32-28-10-9-27(20-29(28)33)31(13-16 -35-14-11-25(12-15-35)24-6-2-1-3-7-24)22-36(17-18-38-31)30(37)26-8-4-5-23(19-2 6)21-34/h1-10,19-20,25H,11-18,22H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "GZXPCKXFIIOLCJ-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 { 6, 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 "547.1793326" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C31H31Cl2N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "548.5" }, { 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=CC=CC=C2)CCC3(CN(CCO3)C(=O)C4=CC=CC(=C4)C#N)C5 =CC(=C(C=C5)Cl)Cl" }, { 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=CC=CC=C2)CCC3(CN(CCO3)C(=O)C4=CC=CC(=C4)C#N)C5 =CC(=C(C=C5)Cl)Cl" }, { 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 { 566, 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 "547.1793326" } }, count { heavy-atom 38, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }