PC-Compounds ::= { { id { id cid 21200654 }, 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 }, element { cl, cl, 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, 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, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 31, 32, 33, 33, 35, 35, 36, 36, 37, 37, 38, 38, 39 }, aid2 { 29, 34, 14, 20, 23, 26, 12, 13, 15, 9, 23, 54, 17, 20, 26, 10, 11, 18, 12, 40, 41, 13, 42, 43, 44, 45, 46, 47, 16, 17, 19, 16, 48, 49, 50, 51, 52, 53, 21, 22, 24, 25, 55, 56, 27, 57, 28, 58, 31, 29, 59, 30, 60, 33, 32, 61, 32, 62, 34, 34, 63, 64, 65, 66, 67, 35, 36, 37, 68, 38, 69, 39, 70, 39, 71, 72 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 14, above 3, top 16, bottom 17, below 19, 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 }, conformers { { x { { 34863, 10, -4 }, { 2, 10, 0 }, { 68042, 10, -4 }, { 46702, 10, -4 }, { 54382, 10, -4 }, { 66702, 10, -4 }, { 61702, 10, -4 }, { 63042, 10, -4 }, { 66702, 10, -4 }, { 75363, 10, -4 }, { 58042, 10, -4 }, { 75363, 10, -4 }, { 58042, 10, -4 }, { 58042, 10, -4 }, { 66702, 10, -4 }, { 58042, 10, -4 }, { 54952, 10, -4 }, { 75363, 10, -4 }, { 48532, 10, -4 }, { 71132, 10, -4 }, { 84023, 10, -4 }, { 75363, 10, -4 }, { 51702, 10, -4 }, { 46453, 10, -4 }, { 411, 10, -2 }, { 63042, 10, -4 }, { 92683, 10, -4 }, { 84023, 10, -4 }, { 36942, 10, -4 }, { 3159, 10, -3 }, { 46702, 10, -4 }, { 92683, 10, -4 }, { 71702, 10, -4 }, { 29511, 10, -4 }, { 80363, 10, -4 }, { 71702, 10, -4 }, { 89023, 10, -4 }, { 80363, 10, -4 }, { 89023, 10, -4 }, { 81469, 10, -4 }, { 77483, 10, -4 }, { 55922, 10, -4 }, { 51936, 10, -4 }, { 77483, 10, -4 }, { 81469, 10, -4 }, { 51936, 10, -4 }, { 55922, 10, -4 }, { 68823, 10, -4 }, { 72808, 10, -4 }, { 55922, 10, -4 }, { 51936, 10, -4 }, { 49288, 10, -4 }, { 51852, 10, -4 }, { 61702, 10, -4 }, { 74232, 10, -4 }, { 76796, 10, -4 }, { 84023, 10, -4 }, { 69993, 10, -4 }, { 5106, 10, -3 }, { 42389, 10, -4 }, { 98053, 10, -4 }, { 84023, 10, -4 }, { 26982, 10, -4 }, { 52072, 10, -4 }, { 43602, 10, -4 }, { 41333, 10, -4 }, { 98053, 10, -4 }, { 80363, 10, -4 }, { 66333, 10, -4 }, { 94392, 10, -4 }, { 80363, 10, -4 }, { 94392, 10, -4 } }, y { { 15938, 10, -4 }, { 2555, 10, -4 }, { -9806, 10, -4 }, { 35194, 10, -4 }, { -40194, 10, -4 }, { 15194, 10, -4 }, { 43854, 10, -4 }, { -25194, 10, -4 }, { 35194, 10, -4 }, { 30194, 10, -4 }, { 30194, 10, -4 }, { 20194, 10, -4 }, { 20194, 10, -4 }, { -9806, 10, -4 }, { 5194, 10, -4 }, { 194, 10, -4 }, { -19316, 10, -4 }, { 40194, 10, -4 }, { -6716, 10, -4 }, { -19316, 10, -4 }, { 35194, 10, -4 }, { 50194, 10, -4 }, { 43854, 10, -4 }, { 3066, 10, -4 }, { -13407, 10, -4 }, { -35194, 10, -4 }, { 40194, 10, -4 }, { 55194, 10, -4 }, { 6156, 10, -4 }, { -10317, 10, -4 }, { 52515, 10, -4 }, { 50194, 10, -4 }, { -40194, 10, -4 }, { -535, 10, -4 }, { -35194, 10, -4 }, { -50194, 10, -4 }, { -40194, 10, -4 }, { -55194, 10, -4 }, { -50194, 10, -4 }, { 29118, 10, -4 }, { 3602, 10, -3 }, { 3602, 10, -3 }, { 29118, 10, -4 }, { 14368, 10, -4 }, { 21271, 10, -4 }, { 21271, 10, -4 }, { 14368, 10, -4 }, { -632, 10, -4 }, { 6271, 10, -4 }, { 602, 10, -3 }, { -882, 10, -4 }, { -16795, 10, -4 }, { -24686, 10, -4 }, { 50054, 10, -4 }, { -24686, 10, -4 }, { -16795, 10, -4 }, { 28994, 10, -4 }, { 53294, 10, -4 }, { 7214, 10, -4 }, { -19471, 10, -4 }, { 37094, 10, -4 }, { 61394, 10, -4 }, { -14465, 10, -4 }, { 55615, 10, -4 }, { 57884, 10, -4 }, { 49415, 10, -4 }, { 53294, 10, -4 }, { -28994, 10, -4 }, { -53294, 10, -4 }, { -37094, 10, -4 }, { -61394, 10, -4 }, { -53294, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 18, 18, 19, 19, 21, 22, 24, 25, 27, 28, 29, 30, 33, 33, 35, 36, 37, 38 }, aid2 { 16, 21, 22, 24, 25, 27, 28, 29, 30, 32, 32, 34, 34, 35, 36, 37, 38, 39, 39 } } } } } }, 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 { 839, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 7 }, { 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 '00000371F07B30000600000000000000000000000001600000003C60 C1000000000000015000001E02100000000CCEC19826320083C004008802215210008200002405 00088A41080EC80A263281F7198D310866D60198A98798C8E08E84000020000000040800004000 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-[1-[2-[3-benzoyl-5-(3,4-dichlorophenyl)oxazolidin-5-yl]e thyl]-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-[1-[2-[3-benzoyl-5-(3,4-dichlorophenyl)-5-oxazolidinyl]e thyl]-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-[1-[2-[3-benzoyl-5-(3,4-dichlorophenyl)-1,3-oxazo lidin-5-yl]ethyl]-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-[1-[2-[3-benzoyl-5-(3,4-dichlorophenyl)-1,3-oxazolidin-5 -yl]ethyl]-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-[1-[2-[5-(3,4-dichlorophenyl)-3-(phenylcarbonyl)-1,3-oxa zolidin-5-yl]ethyl]-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-[1-[2-[3-benzoyl-5-(3,4-dichlorophenyl)oxazolidin-5-yl]e thyl]-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/C31H33Cl2N3O3/c1-23(37)34-30(25-10-6-3-7-11-25)14 -17-35(18-15-30)19-16-31(26-12-13-27(32)28(33)20-26)21-36(22-39-31)29(38)24-8- 4-2-5-9-24/h2-13,20H,14-19,21-22H2,1H3,(H,34,37)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LTRQXGWSRNOILQ-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 { 53, 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 "565.1898973" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C31H33Cl2N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "566.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)NC1(CCN(CC1)CCC2(CN(CO2)C(=O)C3=CC=CC=C3)C4=CC(=C(C= C4)Cl)Cl)C5=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 "CC(=O)NC1(CCN(CC1)CCC2(CN(CO2)C(=O)C3=CC=CC=C3)C4=CC(=C(C= C4)Cl)Cl)C5=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 { 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 "565.1898973" } }, count { heavy-atom 39, 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 } } }