PC-Compounds ::= { { id { id cid 70961360 }, 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 }, 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, 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, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 25, 25, 25, 26, 26, 26 }, aid2 { 23, 25, 24, 26, 7, 12, 13, 14, 15, 16, 16, 18, 7, 8, 9, 27, 10, 11, 9, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 14, 38, 39, 15, 40, 41, 42, 43, 44, 45, 17, 19, 46, 20, 21, 20, 47, 22, 23, 48, 24, 49, 24, 50, 51, 52, 53, 54, 55 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, single, 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 }, conformers { { x { { 2, 10, 0 }, { 2, 10, 0 }, { 89904, 10, -4 }, { 72622, 10, -4 }, { 5492, 10, -3 }, { 107185, 10, -4 }, { 98544, 10, -4 }, { 112152, 10, -4 }, { 117185, 10, -4 }, { 103578, 10, -4 }, { 93511, 10, -4 }, { 89942, 10, -4 }, { 81224, 10, -4 }, { 81301, 10, -4 }, { 72583, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 45981, 10, -4 }, { 5492, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 108813, 10, -4 }, { 107387, 10, -4 }, { 116886, 10, -4 }, { 123003, 10, -4 }, { 118286, 10, -4 }, { 108935, 10, -4 }, { 106699, 10, -4 }, { 98221, 10, -4 }, { 88154, 10, -4 }, { 9039, 10, -3 }, { 98869, 10, -4 }, { 96044, 10, -4 }, { 92085, 10, -4 }, { 77221, 10, -4 }, { 85191, 10, -4 }, { 85305, 10, -4 }, { 77334, 10, -4 }, { 66482, 10, -4 }, { 7044, 10, -3 }, { 69338, 10, -4 }, { 54848, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 }, { 262, 10, -2 }, { 2, 10, 0 }, { 138, 10, -2 } }, y { { -473, 10, -4 }, { 19527, 10, -4 }, { -10781, 10, -4 }, { -714, 10, -4 }, { -819, 10, -4 }, { -20848, 10, -4 }, { -15814, 10, -4 }, { -29527, 10, -4 }, { -20886, 10, -4 }, { -7173, 10, -4 }, { -24455, 10, -4 }, { -781, 10, -4 }, { -15748, 10, -4 }, { 4252, 10, -4 }, { -10714, 10, -4 }, { 4319, 10, -4 }, { 14735, 10, -4 }, { 4527, 10, -4 }, { 19874, 10, -4 }, { 14527, 10, -4 }, { -473, 10, -4 }, { 19527, 10, -4 }, { 4527, 10, -4 }, { 14527, 10, -4 }, { -10473, 10, -4 }, { 29527, 10, -4 }, { -14865, 10, -4 }, { -33494, 10, -4 }, { -33531, 10, -4 }, { -23029, 10, -4 }, { -14785, 10, -4 }, { -10294, 10, -4 }, { -1816, 10, -4 }, { -4053, 10, -4 }, { -21335, 10, -4 }, { -29813, 10, -4 }, { -27576, 10, -4 }, { -1881, 10, -4 }, { 5037, 10, -4 }, { -20482, 10, -4 }, { -20512, 10, -4 }, { 8986, 10, -4 }, { 9017, 10, -4 }, { -9614, 10, -4 }, { -16532, 10, -4 }, { 17856, 10, -4 }, { 26073, 10, -4 }, { -6673, 10, -4 }, { 25727, 10, -4 }, { -10473, 10, -4 }, { -16673, 10, -4 }, { -10473, 10, -4 }, { 29527, 10, -4 }, { 35727, 10, -4 }, { 29527, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 16, 17, 18, 18, 19, 20, 21, 22, 23 }, aid2 { 16, 18, 17, 19, 20, 21, 20, 22, 23, 24, 24 } } } } } }, 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 { 474, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 5 }, { 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 '00000371E07B30000000000000000000000018000000000000003C58 80000000000000B1F000001E00000000000D8CC19E0633F6F3081400A003266264008288292122 200998203EEC988D66E2C4B99B94302A6EC01BCAE827B0D0B30EA0400102000240004080020400 048000000000000000'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 "2-[4-(1-cyclopropyl-1-methyl-ethyl)piperazin-1-yl]-6,7-dim ethoxy-quinoline" }, { 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 "2-[4-(2-cyclopropylpropan-2-yl)-1-piperazinyl]-6,7-dimetho xyquinoline" }, { 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 "2-[4-(2-cyclopropylpropan-2-yl)piperazin-1-yl]-6,7-dimetho xyquinoline" }, { 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 "2-[4-(2-cyclopropylpropan-2-yl)piperazin-1-yl]-6,7-dimetho xyquinoline" }, { 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 "2-[4-(2-cyclopropylpropan-2-yl)piperazin-1-yl]-6,7-dimetho xy-quinoline" }, { 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 "2-[4-(1-cyclopropyl-1-methyl-ethyl)piperazino]-6,7-dimetho xy-quinoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H29N3O2/c1-21(2,16-6-7-16)24-11-9-23(10-12-24) 20-8-5-15-13-18(25-3)19(26-4)14-17(15)22-20/h5,8,13-14,16H,6-7,9-12H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "VWZNLUFQUUZHQO-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 { 38, 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 "355.22597718" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H29N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "355.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)(C1CC1)N2CCN(CC2)C3=NC4=CC(=C(C=C4C=C3)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)(C1CC1)N2CCN(CC2)C3=NC4=CC(=C(C=C4C=C3)OC)OC" }, { 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 { 378, 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 "355.22597718" } }, count { heavy-atom 26, 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 } } }