PC-Compounds ::= { { id { id cid 60795 }, 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 { cl, cl, 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, 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, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 22, 23, 24, 24, 25, 25, 25, 26, 27, 28, 28, 29 }, aid2 { 17, 23, 16, 22, 30, 8, 9, 12, 10, 11, 14, 21, 30, 57, 10, 31, 32, 11, 33, 34, 35, 36, 37, 38, 13, 39, 40, 15, 41, 42, 17, 18, 16, 43, 44, 45, 46, 23, 24, 47, 20, 21, 28, 25, 48, 49, 26, 26, 29, 27, 27, 52, 30, 50, 51, 53, 55, 29, 54, 56 }, order { 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, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, 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 { { 45961, 10, -4 }, { 28602, 10, -4 }, { 106718, 10, -4 }, { 159339, 10, -4 }, { 63397, 10, -4 }, { 46038, 10, -4 }, { 142019, 10, -4 }, { 63359, 10, -4 }, { 54756, 10, -4 }, { 54679, 10, -4 }, { 46077, 10, -4 }, { 72077, 10, -4 }, { 80718, 10, -4 }, { 37359, 10, -4 }, { 89397, 10, -4 }, { 98038, 10, -4 }, { 3732, 10, -3 }, { 28718, 10, -4 }, { 133359, 10, -4 }, { 142019, 10, -4 }, { 133359, 10, -4 }, { 115358, 10, -4 }, { 28641, 10, -4 }, { 20038, 10, -4 }, { 150679, 10, -4 }, { 124419, 10, -4 }, { 2, 10, 0 }, { 124419, 10, -4 }, { 115358, 10, -4 }, { 150679, 10, -4 }, { 69469, 10, -4 }, { 65457, 10, -4 }, { 50789, 10, -4 }, { 5876, 10, -3 }, { 58646, 10, -4 }, { 50676, 10, -4 }, { 39967, 10, -4 }, { 43979, 10, -4 }, { 6811, 10, -3 }, { 7608, 10, -3 }, { 84685, 10, -4 }, { 76714, 10, -4 }, { 8543, 10, -3 }, { 93401, 10, -4 }, { 102005, 10, -4 }, { 94034, 10, -4 }, { 28742, 10, -4 }, { 146004, 10, -4 }, { 138034, 10, -4 }, { 156785, 10, -4 }, { 1528, 10, -2 }, { 14681, 10, -4 }, { 124491, 10, -4 }, { 124491, 10, -4 }, { 14619, 10, -4 }, { 110001, 10, -4 }, { 142019, 10, -4 } }, y { { 15396, 10, -4 }, { 25329, 10, -4 }, { -1937, 10, -3 }, { -19129, 10, -4 }, { -14537, 10, -4 }, { -4604, 10, -4 }, { -19129, 10, -4 }, { -4537, 10, -4 }, { -19571, 10, -4 }, { 429, 10, -4 }, { -14604, 10, -4 }, { -19504, 10, -4 }, { -1447, 10, -3 }, { 362, 10, -4 }, { -19437, 10, -4 }, { -14404, 10, -4 }, { 10362, 10, -4 }, { -4671, 10, -4 }, { -4129, 10, -4 }, { 871, 10, -4 }, { -14129, 10, -4 }, { -14337, 10, -4 }, { 15329, 10, -4 }, { 296, 10, -4 }, { -4129, 10, -4 }, { -19476, 10, -4 }, { 10296, 10, -4 }, { 1218, 10, -4 }, { -3921, 10, -4 }, { -14129, 10, -4 }, { -559, 10, -3 }, { 1297, 10, -4 }, { -24336, 10, -4 }, { -24305, 10, -4 }, { 5194, 10, -4 }, { 5163, 10, -4 }, { -13551, 10, -4 }, { -20438, 10, -4 }, { -24269, 10, -4 }, { -24238, 10, -4 }, { -9706, 10, -4 }, { -9736, 10, -4 }, { -24202, 10, -4 }, { -24171, 10, -4 }, { -9639, 10, -4 }, { -967, 10, -3 }, { -10871, 10, -4 }, { 5621, 10, -4 }, { 5621, 10, -4 }, { -5205, 10, -4 }, { 1697, 10, -4 }, { -2825, 10, -4 }, { -25675, 10, -4 }, { 7417, 10, -4 }, { 13375, 10, -4 }, { -8, 10, -2 }, { -25329, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 17, 18, 19, 19, 21, 22, 22, 23, 24, 28 }, aid2 { 17, 18, 23, 24, 21, 28, 26, 26, 29, 27, 27, 29 } } } } } }, 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 { 559, 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 1 }, { 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 7 }, { 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 '00000371E07B30000600000000000000000000000000000000003C78 81000000000000B14000001E02100000000C0EE1982630C683C004008802255250008208002127 00088A410E6E880C6632C5B39BD63828E6D419C8E807B8D9A39E20000002020200144000000404 040028000000000000'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 "7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dih ydro-1H-quinolin-2-one" }, { 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 "7-[4-[4-(2,3-dichlorophenyl)-1-piperazinyl]butoxy]-3,4-dih ydro-1H-quinolin-2-one" }, { 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 "7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dih ydro-1H-quinolin-2-one" }, { 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 "7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dih ydro-1H-quinolin-2-one" }, { 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 "7-[4-[4-[2,3-bis(chloranyl)phenyl]piperazin-1-yl]butoxy]-3 ,4-dihydro-1H-quinolin-2-one" }, { 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 "7-[4-[4-(2,3-dichlorophenyl)piperazino]butoxy]-3,4-dihydro carbostyril" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-2 7(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9- 15H2,(H,26,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "CEUORZQYGODEFX-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 { 46, 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 "447.1480325" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H27Cl2N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "448.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CC(=O)NC2=C1C=CC(=C2)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CC(=O)NC2=C1C=CC(=C2)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)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 "2021.10.14" }, value fval { 448, 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 "447.1480325" } }, count { heavy-atom 30, 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 } } }