PC-Compounds ::= { { id { id cid 70405101 }, 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 }, 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, 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, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 29, 29, 29, 30, 30, 30 }, aid2 { 57, 58, 27, 29, 28, 30, 55, 56, 10, 11, 14, 12, 13, 15, 14, 19, 20, 47, 48, 12, 31, 32, 13, 33, 34, 35, 36, 37, 38, 16, 17, 18, 20, 39, 23, 40, 24, 41, 21, 22, 21, 25, 27, 42, 26, 44, 26, 45, 28, 43, 46, 28, 49, 50, 51, 52, 53, 54 }, order { 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, double, single, single, single, double, single, single, double, single, double, single, single, double, single, single, 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, 56, 57, 58 }, conformers { { x { { 52677, 10, -4 }, { 52677, 10, -4 }, { 14061, 10, -4 }, { 14061, 10, -4 }, { 57677, 10, -4 }, { 66682, 10, -4 }, { 84003, 10, -4 }, { 49362, 10, -4 }, { 49362, 10, -4 }, { 66682, 10, -4 }, { 75343, 10, -4 }, { 75343, 10, -4 }, { 84003, 10, -4 }, { 58022, 10, -4 }, { 92663, 10, -4 }, { 58022, 10, -4 }, { 92663, 10, -4 }, { 101324, 10, -4 }, { 40702, 10, -4 }, { 49362, 10, -4 }, { 40702, 10, -4 }, { 31762, 10, -4 }, { 101324, 10, -4 }, { 109984, 10, -4 }, { 31762, 10, -4 }, { 109984, 10, -4 }, { 22702, 10, -4 }, { 22702, 10, -4 }, { 14099, 10, -4 }, { 5381, 10, -4 }, { 60577, 10, -4 }, { 64562, 10, -4 }, { 79328, 10, -4 }, { 71358, 10, -4 }, { 71358, 10, -4 }, { 79328, 10, -4 }, { 90109, 10, -4 }, { 86124, 10, -4 }, { 63392, 10, -4 }, { 87294, 10, -4 }, { 101324, 10, -4 }, { 31834, 10, -4 }, { 31834, 10, -4 }, { 101324, 10, -4 }, { 115353, 10, -4 }, { 115353, 10, -4 }, { 54731, 10, -4 }, { 43993, 10, -4 }, { 7899, 10, -4 }, { 14123, 10, -4 }, { 20299, 10, -4 }, { 2302, 10, -4 }, { 0, 10, 0 }, { 8461, 10, -4 }, { 63046, 10, -4 }, { 52307, 10, -4 }, { 62677, 10, -4 }, { 62677, 10, -4 } }, y { { 25174, 10, -4 }, { 0, 10, 0 }, { 86305, 10, -4 }, { 106788, 10, -4 }, { 139786, 10, -4 }, { 86547, 10, -4 }, { 76547, 10, -4 }, { 86547, 10, -4 }, { 116547, 10, -4 }, { 76547, 10, -4 }, { 91547, 10, -4 }, { 71547, 10, -4 }, { 86547, 10, -4 }, { 91547, 10, -4 }, { 71547, 10, -4 }, { 101547, 10, -4 }, { 61547, 10, -4 }, { 76547, 10, -4 }, { 91547, 10, -4 }, { 106547, 10, -4 }, { 101547, 10, -4 }, { 862, 10, -2 }, { 56547, 10, -4 }, { 71547, 10, -4 }, { 106894, 10, -4 }, { 61547, 10, -4 }, { 91339, 10, -4 }, { 101755, 10, -4 }, { 76306, 10, -4 }, { 101822, 10, -4 }, { 77624, 10, -4 }, { 70721, 10, -4 }, { 96296, 10, -4 }, { 96296, 10, -4 }, { 66797, 10, -4 }, { 66797, 10, -4 }, { 8547, 10, -3 }, { 92373, 10, -4 }, { 104647, 10, -4 }, { 58447, 10, -4 }, { 82747, 10, -4 }, { 80001, 10, -4 }, { 113093, 10, -4 }, { 50347, 10, -4 }, { 74647, 10, -4 }, { 58447, 10, -4 }, { 119647, 10, -4 }, { 119647, 10, -4 }, { 76282, 10, -4 }, { 70106, 10, -4 }, { 76329, 10, -4 }, { 107203, 10, -4 }, { 98743, 10, -4 }, { 96441, 10, -4 }, { 142886, 10, -4 }, { 142886, 10, -4 }, { 25174, 10, -4 }, { 0, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 14, 15, 15, 16, 17, 18, 19, 19, 20, 21, 22, 23, 24, 25, 27 }, aid2 { 14, 19, 16, 17, 18, 20, 23, 24, 21, 22, 21, 25, 27, 26, 26, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 465, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07BB0000600000000000000000000000000000000003C78 81000000000000B1F400001E00100800000C0CC19E0633F6F3481400A003266264008288292122 200998203EEC988D66E2C4F9DB94342A6ED01BCAE827B0D0B30E20400102000240004080020400 048000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6,7-dimethoxy-2-(4-phenylpiperazin-1-yl)quinolin-4-amine;h ydrate;dihydrochloride" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6,7-dimethoxy-2-(4-phenyl-1-piperazinyl)-4-quinolinamine;h ydrate;dihydrochloride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6,7-dimethoxy-2-(4-phenylpiperazin-1-yl)quinolin-4-amine;h ydrate;dihydrochloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6,7-dimethoxy-2-(4-phenylpiperazin-1-yl)quinolin-4-amine;h ydrate;dihydrochloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6,7-dimethoxy-2-(4-phenylpiperazin-1-yl)quinolin-4-amine;h ydrate;dihydrochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[6,7-dimethoxy-2-(4-phenylpiperazino)-4-quinolyl]amine;hyd rate;dihydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C21H24N4O2.2ClH.H2O/c1-26-19-12-16-17(22)13-21(23 -18(16)14-20(19)27-2)25-10-8-24(9-11-25)15-6-4-3-5-7-15;;;/h3-7,12-14H,8-11H2, 1-2H3,(H2,22,23);2*1H;1H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "OLZAXBBHGHGVTQ-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 "454.1538462" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C21H28Cl2N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "455.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=C(C=C2C(=C1)C(=CC(=N2)N3CCN(CC3)C4=CC=CC=C4)N)OC.O.Cl .Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=C(C=C2C(=C1)C(=CC(=N2)N3CCN(CC3)C4=CC=CC=C4)N)OC.O.Cl .Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 648, 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 "454.1538462" } }, 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 4, tautomers -1 } } }