PC-Compounds ::= { { id { id cid 9872955 }, 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 }, element { 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, 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, 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, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 25, 26, 26, 27, 27, 28, 28, 28, 29, 30, 30, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 38, 38, 38, 39, 39, 39 }, aid2 { 29, 31, 10, 21, 24, 25, 12, 13, 14, 16, 17, 18, 15, 20, 25, 24, 69, 70, 11, 15, 19, 12, 40, 41, 42, 43, 16, 44, 45, 17, 46, 47, 48, 49, 50, 51, 52, 53, 22, 23, 24, 26, 27, 21, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 28, 29, 64, 30, 65, 32, 66, 67, 31, 31, 68, 33, 34, 35, 71, 36, 72, 37, 38, 37, 39, 73, 74, 75, 76, 77, 78, 79 }, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 3, top 11, bottom 15, 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, 73, 74, 75, 76, 77, 78, 79 }, conformers { { x { { 1031, 10, -2 }, { 931, 10, -2 }, { 8176, 10, -3 }, { 381, 10, -2 }, { 47119, 10, -4 }, { 531, 10, -2 }, { 431, 10, -2 }, { 6444, 10, -3 }, { 231, 10, -2 }, { 731, 10, -2 }, { 681, 10, -2 }, { 581, 10, -2 }, { 431, 10, -2 }, { 581, 10, -2 }, { 6444, 10, -3 }, { 381, 10, -2 }, { 531, 10, -2 }, { 381, 10, -2 }, { 781, 10, -2 }, { 731, 10, -2 }, { 8176, 10, -3 }, { 2944, 10, -3 }, { 4676, 10, -3 }, { 331, 10, -2 }, { 5578, 10, -3 }, { 881, 10, -2 }, { 731, 10, -2 }, { 5578, 10, -3 }, { 931, 10, -2 }, { 781, 10, -2 }, { 881, 10, -2 }, { 47119, 10, -4 }, { 47119, 10, -4 }, { 38459, 10, -4 }, { 38459, 10, -4 }, { 29799, 10, -4 }, { 29799, 10, -4 }, { 38459, 10, -4 }, { 21138, 10, -4 }, { 73926, 10, -4 }, { 67023, 10, -4 }, { 52274, 10, -4 }, { 59177, 10, -4 }, { 37274, 10, -4 }, { 44177, 10, -4 }, { 6285, 10, -3 }, { 6285, 10, -3 }, { 62319, 10, -4 }, { 58334, 10, -4 }, { 3335, 10, -3 }, { 3335, 10, -3 }, { 58926, 10, -4 }, { 52023, 10, -4 }, { 69115, 10, -4 }, { 77085, 10, -4 }, { 83881, 10, -4 }, { 87866, 10, -4 }, { 2634, 10, -3 }, { 2407, 10, -3 }, { 3254, 10, -3 }, { 4986, 10, -3 }, { 5213, 10, -3 }, { 4366, 10, -3 }, { 912, 10, -2 }, { 669, 10, -2 }, { 579, 10, -2 }, { 61885, 10, -4 }, { 75, 10, -1 }, { 2, 10, 0 }, { 2, 10, 0 }, { 52489, 10, -4 }, { 38459, 10, -4 }, { 24429, 10, -4 }, { 32259, 10, -4 }, { 38459, 10, -4 }, { 44659, 10, -4 }, { 24238, 10, -4 }, { 15769, 10, -4 }, { 18038, 10, -4 } }, y { { 1701, 10, -3 }, { 3433, 10, -3 }, { -5311, 10, -4 }, { 60311, 10, -4 }, { -15311, 10, -4 }, { 1701, 10, -3 }, { 3433, 10, -3 }, { -15311, 10, -4 }, { 51651, 10, -4 }, { -311, 10, -4 }, { 8349, 10, -4 }, { 8349, 10, -4 }, { 1701, 10, -3 }, { 2567, 10, -3 }, { -5311, 10, -4 }, { 2567, 10, -3 }, { 3433, 10, -3 }, { 4299, 10, -3 }, { 8349, 10, -4 }, { -20311, 10, -4 }, { -15311, 10, -4 }, { 3799, 10, -3 }, { 4799, 10, -3 }, { 51651, 10, -4 }, { -20311, 10, -4 }, { 8349, 10, -4 }, { 1701, 10, -3 }, { -30311, 10, -4 }, { 1701, 10, -3 }, { 2567, 10, -3 }, { 2567, 10, -3 }, { -35311, 10, -4 }, { -45311, 10, -4 }, { -30311, 10, -4 }, { -50311, 10, -4 }, { -35311, 10, -4 }, { -45311, 10, -4 }, { -60311, 10, -4 }, { -30311, 10, -4 }, { 1047, 10, -3 }, { 14455, 10, -4 }, { 6229, 10, -4 }, { 2244, 10, -4 }, { 14889, 10, -4 }, { 10904, 10, -4 }, { 21685, 10, -4 }, { 29655, 10, -4 }, { 515, 10, -4 }, { -6388, 10, -4 }, { 29655, 10, -4 }, { 21685, 10, -4 }, { 36451, 10, -4 }, { 40436, 10, -4 }, { -2506, 10, -3 }, { -2506, 10, -3 }, { -21137, 10, -4 }, { -14234, 10, -4 }, { 4336, 10, -3 }, { 3489, 10, -3 }, { 32621, 10, -4 }, { 42621, 10, -4 }, { 5109, 10, -3 }, { 5336, 10, -3 }, { 298, 10, -3 }, { 1701, 10, -3 }, { -36137, 10, -4 }, { -29234, 10, -4 }, { 31039, 10, -4 }, { 5702, 10, -3 }, { 46281, 10, -4 }, { -48411, 10, -4 }, { -24111, 10, -4 }, { -48411, 10, -4 }, { -60311, 10, -4 }, { -66511, 10, -4 }, { -60311, 10, -4 }, { -24942, 10, -4 }, { -27211, 10, -4 }, { -3568, 10, -3 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 19, 19, 26, 27, 29, 30, 32, 32, 33, 34, 35, 36 }, aid2 { 11, 26, 27, 29, 30, 31, 31, 33, 34, 35, 36, 37, 37 } } } } } }, 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 { 842, 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 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 8 }, { 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 '00000371F07BB0000600000000000000000000000000000000003C78 81000000000000014000001E02100000000CCEE198263200834004008802215210000200002005 00088A41880A880A663281B73997300026C60198A80798C8E08E84000220000000040800044000 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 "2-[4-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-dimethylphenyl)a cetyl]morpholin-2-yl]ethyl]piperazin-1-yl]-2-methyl-propanamide" }, { 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 "2-[4-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-dimethylphenyl)- 1-oxoethyl]-2-morpholinyl]ethyl]-1-piperazinyl]-2-methylpropanamide" }, { 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 "2-[4-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-dimethylphenyl)a cetyl]morpholin-2-yl]ethyl]piperazin-1-yl]-2-methylpropanamide" }, { 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 "2-[4-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-dimethylphenyl)a cetyl]morpholin-2-yl]ethyl]piperazin-1-yl]-2-methylpropanamide" }, { 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 "2-[4-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-dimethylphenyl)e thanoyl]morpholin-2-yl]ethyl]piperazin-1-yl]-2-methyl-propanamide" }, { 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 "2-[4-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-dimethylphenyl)a cetyl]morpholin-2-yl]ethyl]piperazino]-2-methyl-propionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C30H40Cl2N4O3/c1-21-15-22(2)17-23(16-21)18-27(37) 35-13-14-39-30(20-35,24-5-6-25(31)26(32)19-24)7-8-34-9-11-36(12-10-34)29(3,4)2 8(33)38/h5-6,15-17,19H,7-14,18,20H2,1-4H3,(H2,33,38)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BHGJJIBMMWUQJS-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 { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "574.2477465" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C30H40Cl2N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "575.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=CC(=C1)CC(=O)N2CCOC(C2)(CCN3CCN(CC3)C(C)(C)C(=O)N) C4=CC(=C(C=C4)Cl)Cl)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=CC(=C1)CC(=O)N2CCOC(C2)(CCN3CCN(CC3)C(C)(C)C(=O)N) C4=CC(=C(C=C4)Cl)Cl)C" }, { 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 "574.2477465" } }, 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 } } }