PC-Compounds ::= { { id { id cid 67565001 }, 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 }, element { cl, cl, cl, o, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 35, 35, 36, 36, 37, 37, 39, 39, 40, 40, 41 }, aid2 { 34, 38, 77, 19, 20, 24, 26, 75, 76, 14, 15, 16, 11, 24, 55, 19, 21, 26, 12, 13, 18, 14, 42, 43, 15, 44, 45, 46, 47, 48, 49, 17, 50, 51, 19, 52, 53, 22, 23, 54, 21, 25, 56, 57, 58, 27, 59, 28, 60, 29, 32, 33, 31, 30, 61, 30, 62, 63, 64, 65, 66, 36, 37, 34, 67, 35, 68, 38, 38, 69, 39, 70, 40, 71, 41, 72, 41, 73, 74 }, 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, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 19, above 4, top 10, bottom 17, below 54, parity any, type tetrahedral }, tetrahedral { center 20, above 4, top 21, bottom 25, below 56, 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 }, conformers { { x { { 84517, 10, -4 }, { 76382, 10, -4 }, { 10825, 10, -3 }, { 55961, 10, -4 }, { 36531, 10, -4 }, { 28191, 10, -4 }, { 11325, 10, -3 }, { 56531, 10, -4 }, { 51531, 10, -4 }, { 39781, 10, -4 }, { 56531, 10, -4 }, { 65191, 10, -4 }, { 47871, 10, -4 }, { 65191, 10, -4 }, { 47871, 10, -4 }, { 56531, 10, -4 }, { 47871, 10, -4 }, { 65191, 10, -4 }, { 47871, 10, -4 }, { 52871, 10, -4 }, { 42871, 10, -4 }, { 65191, 10, -4 }, { 73852, 10, -4 }, { 41531, 10, -4 }, { 58749, 10, -4 }, { 3027, 10, -3 }, { 73852, 10, -4 }, { 82512, 10, -4 }, { 36531, 10, -4 }, { 82512, 10, -4 }, { 22839, 10, -4 }, { 68694, 10, -4 }, { 54681, 10, -4 }, { 74572, 10, -4 }, { 60559, 10, -4 }, { 24918, 10, -4 }, { 13328, 10, -4 }, { 70504, 10, -4 }, { 17486, 10, -4 }, { 5897, 10, -4 }, { 7976, 10, -4 }, { 71297, 10, -4 }, { 67312, 10, -4 }, { 4575, 10, -3 }, { 41765, 10, -4 }, { 67312, 10, -4 }, { 71297, 10, -4 }, { 41765, 10, -4 }, { 4575, 10, -3 }, { 58652, 10, -4 }, { 62637, 10, -4 }, { 4575, 10, -3 }, { 41765, 10, -4 }, { 53395, 10, -4 }, { 51531, 10, -4 }, { 50056, 10, -4 }, { 36806, 10, -4 }, { 43519, 10, -4 }, { 59822, 10, -4 }, { 73852, 10, -4 }, { 73852, 10, -4 }, { 87881, 10, -4 }, { 419, 10, -2 }, { 33431, 10, -4 }, { 31162, 10, -4 }, { 87881, 10, -4 }, { 71216, 10, -4 }, { 48515, 10, -4 }, { 58037, 10, -4 }, { 30814, 10, -4 }, { 12039, 10, -4 }, { 18775, 10, -4 }, { 0, 10, 0 }, { 3368, 10, -4 }, { 11862, 10, -3 }, { 107881, 10, -4 }, { 11825, 10, -3 } }, y { { 18271, 10, -4 }, { 0, 10, 0 }, { 44474, 10, -4 }, { 41871, 10, -4 }, { 92749, 10, -4 }, { 54743, 10, -4 }, { 69474, 10, -4 }, { 72749, 10, -4 }, { 101409, 10, -4 }, { 41871, 10, -4 }, { 92749, 10, -4 }, { 87749, 10, -4 }, { 87749, 10, -4 }, { 77749, 10, -4 }, { 77749, 10, -4 }, { 62749, 10, -4 }, { 57749, 10, -4 }, { 97749, 10, -4 }, { 47749, 10, -4 }, { 32361, 10, -4 }, { 32361, 10, -4 }, { 107749, 10, -4 }, { 92749, 10, -4 }, { 101409, 10, -4 }, { 2427, 10, -3 }, { 44961, 10, -4 }, { 112749, 10, -4 }, { 97749, 10, -4 }, { 11007, 10, -3 }, { 107749, 10, -4 }, { 3827, 10, -3 }, { 25316, 10, -4 }, { 15135, 10, -4 }, { 17226, 10, -4 }, { 7045, 10, -4 }, { 28489, 10, -4 }, { 4136, 10, -3 }, { 809, 10, -3 }, { 21797, 10, -4 }, { 34669, 10, -4 }, { 24888, 10, -4 }, { 86672, 10, -4 }, { 93575, 10, -4 }, { 93575, 10, -4 }, { 86672, 10, -4 }, { 71923, 10, -4 }, { 78826, 10, -4 }, { 78826, 10, -4 }, { 71923, 10, -4 }, { 56923, 10, -4 }, { 63826, 10, -4 }, { 63575, 10, -4 }, { 56672, 10, -4 }, { 50564, 10, -4 }, { 107609, 10, -4 }, { 26836, 10, -4 }, { 31072, 10, -4 }, { 26195, 10, -4 }, { 110849, 10, -4 }, { 86549, 10, -4 }, { 118949, 10, -4 }, { 94649, 10, -4 }, { 11317, 10, -3 }, { 115439, 10, -4 }, { 10697, 10, -3 }, { 110849, 10, -4 }, { 3098, 10, -3 }, { 14487, 10, -4 }, { 1381, 10, -4 }, { 26573, 10, -4 }, { 47425, 10, -4 }, { 15733, 10, -4 }, { 36585, 10, -4 }, { 20739, 10, -4 }, { 72575, 10, -4 }, { 72575, 10, -4 }, { 44474, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 18, 18, 19, 20, 22, 23, 25, 25, 27, 28, 31, 31, 32, 33, 34, 35, 36, 37, 39, 40 }, aid2 { 22, 23, 17, 25, 27, 28, 32, 33, 30, 30, 36, 37, 34, 35, 38, 38, 39, 40, 41, 41 } } } } } }, 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 { 824, 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 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 3 }, { 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 '00000371F07B38000600000000000000000000000001600000003C60 C1000000000000015000001E02100800000C9EE19826320083C004008802215210008200002405 00088A41080EC80A263281F7198F310866D60198A98798C8E08E84000020000000040800004000 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-2-yl]e thyl]-4-phenyl-4-piperidyl]acetamide;hydrate;hydrochloride" }, { 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)-2-oxazolidinyl]e thyl]-4-phenyl-4-piperidinyl]acetamide;hydrate;hydrochloride" }, { 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-2-yl]ethyl]-4-phenylpiperidin-4-yl]acetamide;hydrate;hydrochloride" }, { 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-2 -yl]ethyl]-4-phenylpiperidin-4-yl]acetamide;hydrate;hydrochloride" }, { 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-2-yl]ethyl]-4-phenyl-piperidin-4-yl]ethanamide;hydrate;hydrochloride" }, { 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-2-yl]e thyl]-4-phenyl-4-piperidyl]acetamide;hydrate;hydrochloride" }, { 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.ClH.H2O/c1-22(37)34-31(25-10-6-3-7- 11-25)15-18-35(19-16-31)17-14-29-36(30(38)23-8-4-2-5-9-23)21-28(39-29)24-12-13 -26(32)27(33)20-24;;/h2-13,20,28-29H,14-19,21H2,1H3,(H,34,37);1H;1H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XLNSSHYYTPKDGA-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "619.177140" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C31H36Cl3N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "621.0" }, { 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)CCC2N(CC(O2)C3=CC(=C(C=C3)Cl)Cl)C(=O)C4= CC=CC=C4)C5=CC=CC=C5.O.Cl" }, { 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)CCC2N(CC(O2)C3=CC(=C(C=C3)Cl)Cl)C(=O)C4= CC=CC=C4)C5=CC=CC=C5.O.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 { 629, 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 "619.177140" } }, count { heavy-atom 41, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 3, tautomers -1 } } }