PC-Compounds ::= { { id { id cid 53364494 }, 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 }, element { 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, 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, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 13, 21, 13, 6, 7, 10, 8, 9, 13, 14, 15, 8, 33, 34, 9, 35, 36, 37, 38, 39, 40, 11, 12, 14, 16, 15, 41, 17, 19, 18, 42, 20, 43, 20, 44, 45, 46, 47, 48, 22, 23, 25, 49, 26, 50, 25, 26, 27, 51, 52, 28, 29, 30, 53, 31, 54, 32, 55, 32, 56, 57 }, order { single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, 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 }, conformers { { x { { 55321, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 63981, 10, -4 }, { 2, 10, 0 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 31894, 10, -4 }, { 3588, 10, -3 }, { 57441, 10, -4 }, { 61426, 10, -4 }, { 3588, 10, -3 }, { 31894, 10, -4 }, { 61426, 10, -4 }, { 57441, 10, -4 }, { 6069, 10, -3 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 60881, 10, -4 }, { 6935, 10, -3 }, { 67081, 10, -4 }, { 14643, 10, -4 }, { 41291, 10, -4 }, { 6935, 10, -3 }, { 41291, 10, -4 }, { 6935, 10, -3 }, { 6935, 10, -3 }, { 41291, 10, -4 }, { 6935, 10, -3 }, { 41291, 10, -4 }, { 55321, 10, -4 } }, y { { 2673, 10, -4 }, { 2673, 10, -4 }, { -32327, 10, -4 }, { -12327, 10, -4 }, { -62327, 10, -4 }, { -27327, 10, -4 }, { -27327, 10, -4 }, { -17327, 10, -4 }, { -17327, 10, -4 }, { -42327, 10, -4 }, { -47327, 10, -4 }, { -47327, 10, -4 }, { -2327, 10, -4 }, { -57327, 10, -4 }, { -57327, 10, -4 }, { -4198, 10, -3 }, { -62673, 10, -4 }, { -47118, 10, -4 }, { -62327, 10, -4 }, { -57535, 10, -4 }, { 12673, 10, -4 }, { 17673, 10, -4 }, { 17673, 10, -4 }, { 32673, 10, -4 }, { 27673, 10, -4 }, { 27673, 10, -4 }, { 42673, 10, -4 }, { 47673, 10, -4 }, { 47673, 10, -4 }, { 57673, 10, -4 }, { 57673, 10, -4 }, { 62673, 10, -4 }, { -2625, 10, -3 }, { -33153, 10, -4 }, { -33153, 10, -4 }, { -2625, 10, -3 }, { -11501, 10, -4 }, { -18403, 10, -4 }, { -18403, 10, -4 }, { -11501, 10, -4 }, { -44227, 10, -4 }, { -3578, 10, -3 }, { -68873, 10, -4 }, { -43998, 10, -4 }, { -67696, 10, -4 }, { -65427, 10, -4 }, { -56957, 10, -4 }, { -60656, 10, -4 }, { 14573, 10, -4 }, { 14573, 10, -4 }, { 30773, 10, -4 }, { 30773, 10, -4 }, { 44573, 10, -4 }, { 44573, 10, -4 }, { 60773, 10, -4 }, { 60773, 10, -4 }, { 68873, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 10, 10, 11, 11, 12, 14, 16, 17, 18, 21, 21, 22, 23, 24, 24, 27, 27, 28, 29, 30, 31 }, aid2 { 14, 15, 11, 12, 14, 16, 15, 17, 18, 20, 20, 22, 23, 25, 26, 25, 26, 28, 29, 30, 31, 32, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 606, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 4 }, { 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 "2021.10.14" }, value binary '00000371E07B30000000000000000000000000000000000000003C78 C1020000000000B1F400001E00000000000C0CC19E0432CEF3081400A80324625C008288202122 200898203E6C980C66E2C4F1DB9C362864C611C8E80790C0F00EA0000000000200004000000000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(4-phenylphenyl) 4-(2-methyl-4-quinolyl)piperazine-1-carboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-(2-methyl-4-quinolinyl)-1-piperazinecarboxylic acid (4-phenylphenyl) ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(4-phenylphenyl) 4-(2-methylquinolin-4-yl)piperazine-1-carboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(4-phenylphenyl) 4-(2-methylquinolin-4-yl)piperazine-1-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(4-phenylphenyl) 4-(2-methylquinolin-4-yl)piperazine-1-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-(2-methyl-4-quinolyl)piperazine-1-carboxylic acid (4-phenylphenyl) ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C27H25N3O2/c1-20-19-26(24-9-5-6-10-25(24)28-20)29 -15-17-30(18-16-29)27(31)32-23-13-11-22(12-14-23)21-7-3-2-4-8-21/h2-14,19H,15- 18H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "VJMDOENKGACNEX-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 56, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "423.19467705" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C27H25N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "423.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=NC2=CC=CC=C2C(=C1)N3CCN(CC3)C(=O)OC4=CC=C(C=C4)C5=CC=C C=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=NC2=CC=CC=C2C(=C1)N3CCN(CC3)C(=O)OC4=CC=C(C=C4)C5=CC=C C=C5" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 457, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "423.19467705" } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }