PC-Compounds ::= { { id { id cid 67565049 }, 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, 81, 82, 83, 84 }, element { cl, cl, cl, cl, o, o, o, n, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 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, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 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, 83, 84, 19, 24, 32, 33, 12, 17, 18, 15, 16, 22, 27, 30, 31, 24, 66, 67, 13, 14, 19, 15, 43, 44, 16, 45, 46, 24, 47, 48, 49, 20, 50, 51, 21, 52, 53, 26, 23, 54, 55, 23, 56, 57, 25, 58, 59, 60, 61, 27, 62, 63, 28, 29, 64, 65, 34, 68, 35, 69, 32, 70, 71, 33, 72, 73, 37, 74, 75, 76, 36, 77, 36, 78, 79, 38, 39, 40, 80, 41, 81, 42, 42, 82 }, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 12, above 8, top 13, bottom 14, below 19, parity any, type tetrahedral }, tetrahedral { center 15, above 9, top 13, bottom 24, below 47, parity any, type tetrahedral }, tetrahedral { center 32, above 7, top 30, bottom 37, below 74, 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, 81, 82, 83, 84 }, conformers { { x { { 7986, 10, -3 }, { 97181, 10, -4 }, { 0, 10, 0 }, { 131947, 10, -4 }, { 67936, 10, -4 }, { 45219, 10, -4 }, { 105841, 10, -4 }, { 7886, 10, -3 }, { 712, 10, -2 }, { 8852, 10, -3 }, { 5388, 10, -3 }, { 712, 10, -2 }, { 6254, 10, -3 }, { 7986, 10, -3 }, { 6254, 10, -3 }, { 7986, 10, -3 }, { 88257, 10, -4 }, { 77124, 10, -4 }, { 662, 10, -2 }, { 95918, 10, -4 }, { 84784, 10, -4 }, { 712, 10, -2 }, { 94181, 10, -4 }, { 5388, 10, -3 }, { 7986, 10, -3 }, { 562, 10, -2 }, { 7986, 10, -3 }, { 512, 10, -2 }, { 512, 10, -2 }, { 8852, 10, -3 }, { 97181, 10, -4 }, { 97181, 10, -4 }, { 105841, 10, -4 }, { 412, 10, -2 }, { 412, 10, -2 }, { 362, 10, -2 }, { 97181, 10, -4 }, { 8852, 10, -3 }, { 105841, 10, -4 }, { 8852, 10, -3 }, { 105841, 10, -4 }, { 97181, 10, -4 }, { 60419, 10, -4 }, { 56434, 10, -4 }, { 85966, 10, -4 }, { 81981, 10, -4 }, { 6254, 10, -3 }, { 81981, 10, -4 }, { 85966, 10, -4 }, { 85157, 10, -4 }, { 93007, 10, -4 }, { 74024, 10, -4 }, { 71298, 10, -4 }, { 99018, 10, -4 }, { 101744, 10, -4 }, { 87884, 10, -4 }, { 80035, 10, -4 }, { 65094, 10, -4 }, { 6908, 10, -3 }, { 100381, 10, -4 }, { 95258, 10, -4 }, { 85966, 10, -4 }, { 81981, 10, -4 }, { 73754, 10, -4 }, { 7774, 10, -3 }, { 4851, 10, -3 }, { 59249, 10, -4 }, { 543, 10, -2 }, { 543, 10, -2 }, { 82415, 10, -4 }, { 864, 10, -2 }, { 101166, 10, -4 }, { 93196, 10, -4 }, { 91811, 10, -4 }, { 111947, 10, -4 }, { 107962, 10, -4 }, { 381, 10, -2 }, { 381, 10, -2 }, { 3, 10, 0 }, { 83151, 10, -4 }, { 11121, 10, -3 }, { 11121, 10, -3 }, { 1, 10, 0 }, { 141947, 10, -4 } }, y { { 1, 10, 0 }, { 0, 10, 0 }, { 64037, 10, -4 }, { 64037, 10, -4 }, { 123508, 10, -4 }, { 9, 10, 0 }, { 45, 10, -1 }, { 111428, 10, -4 }, { 85, 10, -1 }, { 55, 10, -1 }, { 75, 10, -1 }, { 105, 10, -1 }, { 1, 10, 1 }, { 1, 10, 1 }, { 9, 10, 0 }, { 9, 10, 0 }, { 108008, 10, -4 }, { 121276, 10, -4 }, { 11366, 10, -3 }, { 114436, 10, -4 }, { 127704, 10, -4 }, { 75, 10, -1 }, { 124284, 10, -4 }, { 85, 10, -1 }, { 7, 10, 0 }, { 11366, 10, -3 }, { 6, 10, 0 }, { 105, 10, -1 }, { 122321, 10, -4 }, { 45, 10, -1 }, { 6, 10, 0 }, { 4, 10, 0 }, { 55, 10, -1 }, { 105, 10, -1 }, { 122321, 10, -4 }, { 11366, 10, -3 }, { 3, 10, 0 }, { 25, 10, -1 }, { 25, 10, -1 }, { 15, 10, -1 }, { 15, 10, -1 }, { 1, 10, 0 }, { 105826, 10, -4 }, { 98923, 10, -4 }, { 98923, 10, -4 }, { 105826, 10, -4 }, { 838, 10, -2 }, { 84174, 10, -4 }, { 91077, 10, -4 }, { 102638, 10, -4 }, { 104022, 10, -4 }, { 126645, 10, -4 }, { 119155, 10, -4 }, { 109066, 10, -4 }, { 116556, 10, -4 }, { 133073, 10, -4 }, { 131689, 10, -4 }, { 76077, 10, -4 }, { 69174, 10, -4 }, { 124284, 10, -4 }, { 130389, 10, -4 }, { 68923, 10, -4 }, { 75826, 10, -4 }, { 61077, 10, -4 }, { 54174, 10, -4 }, { 719, 10, -2 }, { 719, 10, -2 }, { 99631, 10, -4 }, { 12769, 10, -3 }, { 46077, 10, -4 }, { 39174, 10, -4 }, { 6475, 10, -3 }, { 6475, 10, -3 }, { 369, 10, -2 }, { 53923, 10, -4 }, { 60826, 10, -4 }, { 99631, 10, -4 }, { 12769, 10, -3 }, { 11366, 10, -3 }, { 281, 10, -2 }, { 281, 10, -2 }, { 119, 10, -2 }, { 64037, 10, -4 }, { 64037, 10, -4 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 15, 26, 26, 28, 29, 32, 34, 35, 37, 37, 38, 39, 40, 41 }, aid2 { 19, 24, 28, 29, 34, 35, 37, 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 { 852, 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 6 }, { 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 9 }, { 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 '00000371F07BB0000700000000000000000000000000000000003C78 B1020000000000014000001E02100000000CBEE198263000834004008802A15210000200002405 00088A41880AC80A663281F73997310024D00198A9879CCBE0AE04000020000000040800004000 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 "4-benzoyl-1-[3-[2-(3,4-dichlorophenyl)morpholin-4-yl]propy l]-4-(1-piperidyl)piperidine-2-carboxamide;dihydrochloride" }, { 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 "4-benzoyl-1-[3-[2-(3,4-dichlorophenyl)-4-morpholinyl]propy l]-4-(1-piperidinyl)-2-piperidinecarboxamide;dihydrochloride" }, { 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 "4-benzoyl-1-[3-[2-(3,4-dichlorophenyl)morpholin-4-yl]propy l]-4-piperidin-1-ylpiperidine-2-carboxamide;dihydrochloride" }, { 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 "4-benzoyl-1-[3-[2-(3,4-dichlorophenyl)morpholin-4-yl]propy l]-4-piperidin-1-ylpiperidine-2-carboxamide;dihydrochloride" }, { 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-[3-[2-(3,4-dichlorophenyl)morpholin-4-yl]propyl]-4-(phen ylcarbonyl)-4-piperidin-1-yl-piperidine-2-carboxamide;dihydrochloride" }, { 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 "4-benzoyl-1-[3-[2-(3,4-dichlorophenyl)morpholino]propyl]-4 -piperidino-pipecolinamide;dihydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C31H40Cl2N4O3.2ClH/c32-25-11-10-24(20-26(25)33)28 -22-35(18-19-40-28)13-7-14-36-17-12-31(21-27(36)30(34)39,37-15-5-2-6-16-37)29( 38)23-8-3-1-4-9-23;;/h1,3-4,8-11,20,27-28H,2,5-7,12-19,21-22H2,(H2,34,39);2*1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HNGLWCGTPNVQFM-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 "660.198152" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C31H42Cl4N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "660.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCN(CC1)C2(CCN(C(C2)C(=O)N)CCCN3CCOC(C3)C4=CC(=C(C=C4)Cl )Cl)C(=O)C5=CC=CC=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 "C1CCN(CC1)C2(CCN(C(C2)C(=O)N)CCCN3CCOC(C3)C4=CC(=C(C=C4)Cl )Cl)C(=O)C5=CC=CC=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 { 791, 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 "658.201102" } }, 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 3, tautomers -1 } } }