PC-Compounds ::= { { id { id cid 67625269 }, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 31, 31, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38 }, aid2 { 26, 32, 8, 13, 9, 54, 20, 10, 12, 20, 13, 18, 21, 9, 10, 14, 11, 15, 39, 40, 12, 41, 42, 43, 44, 16, 45, 22, 23, 24, 25, 17, 46, 47, 19, 48, 49, 19, 50, 51, 52, 53, 28, 29, 55, 56, 26, 57, 27, 58, 30, 59, 31, 60, 32, 32, 61, 34, 35, 62, 63, 64, 33, 65, 33, 66, 67, 36, 68, 37, 69, 38, 70, 38, 71, 72 }, order { single, single, single, single, single, single, double, 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, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 3, top 9, bottom 10, below 14, parity any, type tetrahedral }, tetrahedral { center 9, above 4, top 8, bottom 11, below 15, parity any, type tetrahedral }, tetrahedral { center 13, above 3, top 7, bottom 16, below 45, 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 { { 84642, 10, -4 }, { 74642, 10, -4 }, { 49642, 10, -4 }, { 39553, 10, -4 }, { 80622, 10, -4 }, { 63302, 10, -4 }, { 43718, 10, -4 }, { 54642, 10, -4 }, { 45981, 10, -4 }, { 63302, 10, -4 }, { 45981, 10, -4 }, { 54642, 10, -4 }, { 41982, 10, -4 }, { 59642, 10, -4 }, { 3732, 10, -3 }, { 32584, 10, -4 }, { 24924, 10, -4 }, { 36057, 10, -4 }, { 26661, 10, -4 }, { 71962, 10, -4 }, { 53114, 10, -4 }, { 69642, 10, -4 }, { 54642, 10, -4 }, { 37321, 10, -4 }, { 28661, 10, -4 }, { 74642, 10, -4 }, { 59642, 10, -4 }, { 71962, 10, -4 }, { 54851, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 69642, 10, -4 }, { 2, 10, 0 }, { 80622, 10, -4 }, { 63302, 10, -4 }, { 80622, 10, -4 }, { 63302, 10, -4 }, { 71962, 10, -4 }, { 69408, 10, -4 }, { 65422, 10, -4 }, { 39876, 10, -4 }, { 43861, 10, -4 }, { 50656, 10, -4 }, { 58627, 10, -4 }, { 40905, 10, -4 }, { 27835, 10, -4 }, { 35684, 10, -4 }, { 19098, 10, -4 }, { 21824, 10, -4 }, { 40807, 10, -4 }, { 32957, 10, -4 }, { 25584, 10, -4 }, { 20461, 10, -4 }, { 33448, 10, -4 }, { 54191, 10, -4 }, { 59314, 10, -4 }, { 72742, 10, -4 }, { 48442, 10, -4 }, { 4269, 10, -3 }, { 28661, 10, -4 }, { 56541, 10, -4 }, { 60957, 10, -4 }, { 55928, 10, -4 }, { 48745, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 1463, 10, -3 }, { 85992, 10, -4 }, { 57932, 10, -4 }, { 85992, 10, -4 }, { 57932, 10, -4 }, { 71962, 10, -4 } }, y { { 23218, 10, -4 }, { 40539, 10, -4 }, { 14558, 10, -4 }, { 8558, 10, -4 }, { -9102, 10, -4 }, { -9102, 10, -4 }, { 30834, 10, -4 }, { 5898, 10, -4 }, { 898, 10, -4 }, { 898, 10, -4 }, { -9102, 10, -4 }, { -14102, 10, -4 }, { 20987, 10, -4 }, { 14558, 10, -4 }, { -4101, 10, -4 }, { 17567, 10, -4 }, { 23994, 10, -4 }, { 37262, 10, -4 }, { 33842, 10, -4 }, { -14102, 10, -4 }, { 34254, 10, -4 }, { 14558, 10, -4 }, { 23218, 10, -4 }, { -14102, 10, -4 }, { 898, 10, -4 }, { 23218, 10, -4 }, { 31878, 10, -4 }, { -24102, 10, -4 }, { 44102, 10, -4 }, { -19102, 10, -4 }, { -4102, 10, -4 }, { 31878, 10, -4 }, { -14101, 10, -4 }, { -29102, 10, -4 }, { -29102, 10, -4 }, { -39102, 10, -4 }, { -39102, 10, -4 }, { -44102, 10, -4 }, { -179, 10, -4 }, { 6724, 10, -4 }, { -8026, 10, -4 }, { -14928, 10, -4 }, { -18852, 10, -4 }, { -18852, 10, -4 }, { 14881, 10, -4 }, { 13582, 10, -4 }, { 12198, 10, -4 }, { 26115, 10, -4 }, { 18625, 10, -4 }, { 41247, 10, -4 }, { 42631, 10, -4 }, { 39948, 10, -4 }, { 33843, 10, -4 }, { 7482, 10, -4 }, { 28148, 10, -4 }, { 34254, 10, -4 }, { 9189, 10, -4 }, { 23218, 10, -4 }, { -17202, 10, -4 }, { 7098, 10, -4 }, { 37248, 10, -4 }, { 43026, 10, -4 }, { 50208, 10, -4 }, { 45179, 10, -4 }, { -25302, 10, -4 }, { -1002, 10, -4 }, { -17201, 10, -4 }, { -26002, 10, -4 }, { -26002, 10, -4 }, { -42202, 10, -4 }, { -42202, 10, -4 }, { -50302, 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 { 8, 9, 13, 14, 14, 15, 15, 22, 23, 24, 25, 26, 27, 28, 28, 30, 31, 34, 35, 36, 37 }, aid2 { 3, 4, 3, 22, 23, 24, 25, 26, 27, 30, 31, 32, 32, 34, 35, 33, 33, 36, 37, 38, 38 } } } } } }, 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 { 789, 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 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 "2021.05.07" }, value binary '00000371F07B30000600000000000000000000000000000000003C78 C1020000000000015000001E02000800000C46E198263200830006008802215210008200002405 00088A41080EC80B263281B7198F710866C6019BB987B8D8E28E84000020000000040800004000 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 "[3-(3,4-dichlorophenyl)-3-[(1-ethyl-2-piperidyl)oxy]-4-hyd roxy-4-phenyl-1-piperidyl]-phenyl-methanone" }, { 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 "[3-(3,4-dichlorophenyl)-3-[(1-ethyl-2-piperidinyl)oxy]-4-h ydroxy-4-phenyl-1-piperidinyl]-phenylmethanone" }, { 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 "[3-(3,4-dichlorophenyl)-3-(1-ethylpiperidin-2-yl)oxy-4-hyd roxy-4-phenylpiperidin-1-yl]-phenylmethanone" }, { 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 "[3-(3,4-dichlorophenyl)-3-(1-ethylpiperidin-2-yl)oxy-4-hyd roxy-4-phenylpiperidin-1-yl]-phenylmethanone" }, { 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 "[3-(3,4-dichlorophenyl)-3-(1-ethylpiperidin-2-yl)oxy-4-oxi danyl-4-phenyl-piperidin-1-yl]-phenyl-methanone" }, { 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 "[3-(3,4-dichlorophenyl)-3-[(1-ethyl-2-piperidyl)oxy]-4-hyd roxy-4-phenyl-piperidino]-phenyl-methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C31H34Cl2N2O3/c1-2-34-19-10-9-15-28(34)38-31(25-1 6-17-26(32)27(33)21-25)22-35(29(36)23-11-5-3-6-12-23)20-18-30(31,37)24-13-7-4- 8-14-24/h3-8,11-14,16-17,21,28,37H,2,9-10,15,18-20,22H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CQUAGLAUKRGCRQ-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 { 61, 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 "552.1946483" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C31H34Cl2N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "553.5" }, { 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(CCC2(C3=CC=CC=C3)O)C(=O)C4=CC=CC=C4)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(CCC2(C3=CC=CC=C3)O)C(=O)C4=CC=CC=C4)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 { 53, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "552.1946483" } }, count { heavy-atom 38, 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 } } }