PC-Compounds ::= { { id { id cid 67740698 }, 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, 79, 80 }, element { cl, cl, o, 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, 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, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 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, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28, 28, 28, 29, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 37, 37, 38, 38, 39, 39, 40, 41, 41 }, aid2 { 40, 42, 9, 24, 16, 17, 24, 25, 12, 13, 14, 19, 21, 25, 10, 11, 15, 12, 43, 44, 13, 45, 46, 47, 48, 49, 50, 17, 51, 52, 22, 23, 18, 19, 53, 54, 55, 20, 56, 57, 58, 59, 21, 60, 61, 62, 63, 26, 64, 27, 65, 28, 30, 29, 66, 29, 67, 31, 68, 69, 70, 32, 33, 71, 72, 73, 34, 74, 35, 75, 36, 37, 36, 76, 77, 38, 39, 40, 78, 41, 79, 42, 42, 80 }, order { single, 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, 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, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 16, above 4, top 18, bottom 19, below 53, 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, 79, 80 }, conformers { { x { { 2, 10, 0 }, { 3732, 10, -3 }, { 75622, 10, -4 }, { 71962, 10, -4 }, { 60622, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 85622, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 95622, 10, -4 }, { 65622, 10, -4 }, { 54641, 10, -4 }, { 85622, 10, -4 }, { 100622, 10, -4 }, { 60622, 10, -4 }, { 95622, 10, -4 }, { 45981, 10, -4 }, { 50622, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 95388, 10, -4 }, { 91403, 10, -4 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 91403, 10, -4 }, { 95388, 10, -4 }, { 65856, 10, -4 }, { 69841, 10, -4 }, { 82742, 10, -4 }, { 86728, 10, -4 }, { 68671, 10, -4 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 74422, 10, -4 }, { 98722, 10, -4 }, { 82522, 10, -4 }, { 106822, 10, -4 }, { 66448, 10, -4 }, { 59545, 10, -4 }, { 98722, 10, -4 }, { 50622, 10, -4 }, { 44422, 10, -4 }, { 50622, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 23291, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 } }, y { { -7049, 10, -3 }, { -8049, 10, -3 }, { 6317, 10, -3 }, { 951, 10, -3 }, { 5451, 10, -3 }, { -2549, 10, -3 }, { 3451, 10, -3 }, { -1049, 10, -3 }, { 5451, 10, -3 }, { 4951, 10, -3 }, { 4951, 10, -3 }, { 3951, 10, -3 }, { 3951, 10, -3 }, { 2451, 10, -3 }, { 6317, 10, -3 }, { 451, 10, -3 }, { 1951, 10, -3 }, { 951, 10, -3 }, { -549, 10, -3 }, { 451, 10, -3 }, { -549, 10, -3 }, { 7183, 10, -3 }, { 6317, 10, -3 }, { 6317, 10, -3 }, { -2049, 10, -3 }, { 8049, 10, -3 }, { 7183, 10, -3 }, { 7183, 10, -3 }, { 8049, 10, -3 }, { -2549, 10, -3 }, { 7183, 10, -3 }, { -3549, 10, -3 }, { -2049, 10, -3 }, { -4049, 10, -3 }, { -2549, 10, -3 }, { -3549, 10, -3 }, { -5049, 10, -3 }, { -5549, 10, -3 }, { -5549, 10, -3 }, { -6549, 10, -3 }, { -6549, 10, -3 }, { -7049, 10, -3 }, { 48433, 10, -4 }, { 55336, 10, -4 }, { 55336, 10, -4 }, { 48433, 10, -4 }, { 33684, 10, -4 }, { 40586, 10, -4 }, { 40586, 10, -4 }, { 33684, 10, -4 }, { 18684, 10, -4 }, { 25586, 10, -4 }, { 141, 10, -3 }, { 25336, 10, -4 }, { 18433, 10, -4 }, { 14259, 10, -4 }, { 14259, 10, -4 }, { -11316, 10, -4 }, { -4414, 10, -4 }, { 10336, 10, -4 }, { 3433, 10, -4 }, { -4414, 10, -4 }, { -11316, 10, -4 }, { 7183, 10, -3 }, { 578, 10, -2 }, { 8586, 10, -3 }, { 7183, 10, -3 }, { 73951, 10, -4 }, { 77936, 10, -4 }, { 8586, 10, -3 }, { 7803, 10, -3 }, { 7183, 10, -3 }, { 6563, 10, -3 }, { -3859, 10, -3 }, { -1429, 10, -3 }, { -2239, 10, -3 }, { -3859, 10, -3 }, { -5239, 10, -3 }, { -5239, 10, -3 }, { -6859, 10, -3 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 15, 16, 22, 23, 26, 27, 30, 30, 32, 33, 34, 35, 37, 37, 38, 39, 40, 41 }, aid2 { 22, 23, 4, 26, 27, 29, 29, 32, 33, 34, 35, 36, 36, 38, 39, 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 { 876, 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 0 }, { 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 10 }, { 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 '00000371F07F38000600000000000000000000000000000000003C78 C1020000000000015000001E02000000000C56E19826320883000400880221D218008200002405 00088A41080EC80A263281B71987310866C60198A987B8C8E08E84000220000000040800044000 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 "[1-[2-[[1-[3-(3,4-dichlorophenyl)benzoyl]-3-piperidyl]oxy] ethyl]-4-phenyl-4-piperidyl] propanoate" }, { 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 "propanoic acid [1-[2-[[1-[[3-(3,4-dichlorophenyl)phenyl]-oxomethyl]-3-piperidinyl]oxy]ethyl] -4-phenyl-4-piperidinyl] ester" }, { 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 "[1-[2-[1-[3-(3,4-dichlorophenyl)benzoyl]piperidin-3-yl]oxy ethyl]-4-phenylpiperidin-4-yl] propanoate" }, { 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 "[1-[2-[1-[3-(3,4-dichlorophenyl)benzoyl]piperidin-3-yl]oxy ethyl]-4-phenylpiperidin-4-yl] propanoate" }, { 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 "[1-[2-[1-[3-(3,4-dichlorophenyl)phenyl]carbonylpiperidin-3 -yl]oxyethyl]-4-phenyl-piperidin-4-yl] propanoate" }, { 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 "propionic acid [1-[2-[[1-[3-(3,4-dichlorophenyl)benzoyl]-3-piperidyl]oxy]ethyl]-4-phenyl-4-p iperidyl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C34H38Cl2N2O4/c1-2-32(39)42-34(28-10-4-3-5-11-28) 15-18-37(19-16-34)20-21-41-29-12-7-17-38(24-29)33(40)27-9-6-8-25(22-27)26-13-1 4-30(35)31(36)23-26/h3-6,8-11,13-14,22-23,29H,2,7,12,15-21,24H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BUGYHRHIWFBNRX-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 { 69, 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 "608.2208631" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C34H38Cl2N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "609.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(=O)OC1(CCN(CC1)CCOC2CCCN(C2)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 "CCC(=O)OC1(CCN(CC1)CCOC2CCCN(C2)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 { 591, 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 "608.2208631" } }, count { heavy-atom 42, 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 } } }