PC-Compounds ::= { { id { id cid 67625615 }, 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, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, element { cl, cl, f, o, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 34, 36, 36, 36, 37, 38, 38, 39, 39, 40, 40, 41, 41 }, aid2 { 30, 35, 42, 10, 14, 17, 28, 12, 17, 22, 11, 28, 48, 14, 20, 25, 11, 12, 15, 13, 16, 43, 44, 17, 45, 46, 18, 47, 23, 24, 26, 27, 19, 49, 50, 21, 51, 52, 21, 53, 54, 55, 56, 29, 57, 58, 30, 59, 31, 60, 34, 61, 62, 32, 63, 33, 64, 36, 38, 39, 35, 35, 65, 37, 66, 37, 67, 68, 69, 70, 71, 72, 73, 74, 40, 75, 41, 76, 42, 77, 42, 78 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 4, top 11, bottom 12, below 15, parity any, type tetrahedral }, tetrahedral { center 11, above 8, top 10, bottom 13, below 16, parity any, type tetrahedral }, tetrahedral { center 14, above 4, top 9, bottom 18, below 47, 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, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, conformers { { x { { 37321, 10, -4 }, { 2, 10, 0 }, { 97943, 10, -4 }, { 48214, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 63302, 10, -4 }, { 58302, 10, -4 }, { 3708, 10, -3 }, { 54642, 10, -4 }, { 63302, 10, -4 }, { 54642, 10, -4 }, { 71962, 10, -4 }, { 38817, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 31156, 10, -4 }, { 21759, 10, -4 }, { 27683, 10, -4 }, { 20023, 10, -4 }, { 63302, 10, -4 }, { 45981, 10, -4 }, { 37321, 10, -4 }, { 44741, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 63302, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 28661, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 43004, 10, -4 }, { 2866, 10, -3 }, { 58302, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 48536, 10, -4 }, { 52521, 10, -4 }, { 78068, 10, -4 }, { 74082, 10, -4 }, { 39893, 10, -4 }, { 52196, 10, -4 }, { 28056, 10, -4 }, { 35906, 10, -4 }, { 15559, 10, -4 }, { 20683, 10, -4 }, { 30783, 10, -4 }, { 22934, 10, -4 }, { 16923, 10, -4 }, { 14197, 10, -4 }, { 57196, 10, -4 }, { 61181, 10, -4 }, { 5135, 10, -3 }, { 37321, 10, -4 }, { 47841, 10, -4 }, { 50567, 10, -4 }, { 66593, 10, -4 }, { 80622, 10, -4 }, { 23292, 10, -4 }, { 80622, 10, -4 }, { 94652, 10, -4 }, { 4911, 10, -3 }, { 41928, 10, -4 }, { 36898, 10, -4 }, { 63671, 10, -4 }, { 55202, 10, -4 }, { 52932, 10, -4 }, { 94652, 10, -4 }, { 80622, 10, -4 }, { 66593, 10, -4 }, { 94652, 10, -4 }, { 80622, 10, -4 } }, y { { -26102, 10, -4 }, { -16102, 10, -4 }, { -41102, 10, -4 }, { 11558, 10, -4 }, { -11102, 10, -4 }, { 31218, 10, -4 }, { -11102, 10, -4 }, { 17558, 10, -4 }, { 24826, 10, -4 }, { 3898, 10, -4 }, { 8898, 10, -4 }, { -6102, 10, -4 }, { 3898, 10, -4 }, { 14978, 10, -4 }, { -1101, 10, -4 }, { 13898, 10, -4 }, { -6102, 10, -4 }, { 855, 10, -3 }, { 11971, 10, -4 }, { 28247, 10, -4 }, { 21819, 10, -4 }, { -21102, 10, -4 }, { -11102, 10, -4 }, { 3898, 10, -4 }, { 31254, 10, -4 }, { 23898, 10, -4 }, { 8898, 10, -4 }, { 26218, 10, -4 }, { -26102, 10, -4 }, { -16102, 10, -4 }, { -1102, 10, -4 }, { 28898, 10, -4 }, { 13898, 10, -4 }, { 41102, 10, -4 }, { -11102, 10, -4 }, { 34878, 10, -4 }, { 23898, 10, -4 }, { -21102, 10, -4 }, { -36102, 10, -4 }, { -26102, 10, -4 }, { -41102, 10, -4 }, { -36102, 10, -4 }, { -5026, 10, -4 }, { -11928, 10, -4 }, { 2821, 10, -4 }, { 9724, 10, -4 }, { 8872, 10, -4 }, { 18636, 10, -4 }, { 3181, 10, -4 }, { 4565, 10, -4 }, { 11971, 10, -4 }, { 5865, 10, -4 }, { 33616, 10, -4 }, { 32232, 10, -4 }, { 27188, 10, -4 }, { 19698, 10, -4 }, { -20026, 10, -4 }, { -26928, 10, -4 }, { -14202, 10, -4 }, { 10098, 10, -4 }, { 25885, 10, -4 }, { 33375, 10, -4 }, { 26998, 10, -4 }, { 2698, 10, -4 }, { 1998, 10, -4 }, { 35098, 10, -4 }, { 10798, 10, -4 }, { 42179, 10, -4 }, { 47208, 10, -4 }, { 40026, 10, -4 }, { 37978, 10, -4 }, { 40248, 10, -4 }, { 31778, 10, -4 }, { 26998, 10, -4 }, { -14902, 10, -4 }, { -39202, 10, -4 }, { -23002, 10, -4 }, { -47302, 10, -4 } }, style { annotation { wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 11, 14, 15, 15, 16, 16, 23, 24, 26, 27, 29, 29, 30, 31, 32, 33, 38, 39, 40, 41 }, aid2 { 4, 8, 4, 23, 24, 26, 27, 30, 31, 32, 33, 38, 39, 35, 35, 37, 37, 40, 41, 42, 42 } } } } } }, 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 { 93, 10, 1 } }, { 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value ival 8 }, { 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 '00000371F07F31000600000000000000000000000000000000003C78 C1020000000000015000001F02100000000CCEE1982E320083C004008802215210008200002005 00088A41080E880A263A81F3198F300864D60198A807BAD9E28E84000020000000040800004000 000008000000000000'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 "N-[5-(3,4-dichlorophenyl)-5-[(1-ethyl-2-piperidyl)oxy]-1-[ (4-fluorophenyl)methyl]-2-oxo-4-phenyl-4-piperidyl]acetamide" }, { 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 "N-[5-(3,4-dichlorophenyl)-5-[(1-ethyl-2-piperidinyl)oxy]-1 -[(4-fluorophenyl)methyl]-2-oxo-4-phenyl-4-piperidinyl]acetamide" }, { 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 "N-[5-(3,4-dichlorophenyl)-5-(1-ethylpiperidin-2-yl) oxy-1-[(4-fluorophenyl)methyl]-2-oxo-4-phenylpiperidin-4-yl]acetamide" }, { 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 "N-[5-(3,4-dichlorophenyl)-5-(1-ethylpiperidin-2-yl)oxy-1-[ (4-fluorophenyl)methyl]-2-oxo-4-phenylpiperidin-4-yl]acetamide" }, { 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 "N-[5-(3,4-dichlorophenyl)-5-(1-ethylpiperidin-2-yl)oxy-1-[ (4-fluorophenyl)methyl]-2-oxidanylidene-4-phenyl-piperidin-4-yl]ethanamide" }, { 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 "N-[5-(3,4-dichlorophenyl)-5-[(1-ethyl-2-piperidyl)oxy]-1-( 4-fluorobenzyl)-2-keto-4-phenyl-4-piperidyl]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C33H36Cl2FN3O3/c1-3-38-18-8-7-11-31(38)42-33(26-1 4-17-28(34)29(35)19-26)22-39(21-24-12-15-27(36)16-13-24)30(41)20-32(33,37-23(2 )40)25-9-5-4-6-10-25/h4-6,9-10,12-17,19,31H,3,7-8,11,18,20-22H2,1-2H3,(H,37,40)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OFNHHUKWWKCMGZ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 56, 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 "611.2117756" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C33H36Cl2FN3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "612.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN1CCCCC1OC2(CN(C(=O)CC2(C3=CC=CC=C3)NC(=O)C)CC4=CC=C(C=C 4)F)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 "2021.05.07" }, value sval "CCN1CCCCC1OC2(CN(C(=O)CC2(C3=CC=CC=C3)NC(=O)C)CC4=CC=C(C=C 4)F)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 "2021.05.07" }, value fval { 619, 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 "611.2117756" } }, count { heavy-atom 42, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }