PC-Compound ::= { id { id cid 69375948 }, 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 }, element { cl, cl, cl, 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, 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, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 22, 23, 24, 24, 25, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 33, 33, 33, 34, 34, 34 }, aid2 { 32, 68, 69, 25, 33, 26, 34, 13, 15, 16, 12, 17, 42, 17, 23, 21, 23, 11, 12, 35, 36, 13, 37, 38, 14, 39, 40, 41, 43, 44, 45, 20, 48, 49, 19, 46, 47, 18, 21, 22, 52, 53, 54, 50, 51, 55, 24, 25, 56, 27, 26, 57, 26, 28, 29, 30, 58, 31, 59, 32, 60, 32, 61, 62, 63, 64, 65, 66, 67 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, double, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 7, top 10, bottom 14, below 39, 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 }, conformers { { x { { 35492, 10, -4 }, { 0, 10, 0 }, { 70189, 10, -4 }, { 114094, 10, -4 }, { 114094, 10, -4 }, { 52812, 10, -4 }, { 78793, 10, -4 }, { 70133, 10, -4 }, { 78793, 10, -4 }, { 70133, 10, -4 }, { 61473, 10, -4 }, { 70133, 10, -4 }, { 61473, 10, -4 }, { 61473, 10, -4 }, { 52812, 10, -4 }, { 44152, 10, -4 }, { 78793, 10, -4 }, { 87453, 10, -4 }, { 35492, 10, -4 }, { 44152, 10, -4 }, { 87453, 10, -4 }, { 96393, 10, -4 }, { 70133, 10, -4 }, { 96393, 10, -4 }, { 105453, 10, -4 }, { 105453, 10, -4 }, { 61473, 10, -4 }, { 52812, 10, -4 }, { 61473, 10, -4 }, { 44152, 10, -4 }, { 52812, 10, -4 }, { 44152, 10, -4 }, { 114056, 10, -4 }, { 114056, 10, -4 }, { 72253, 10, -4 }, { 76239, 10, -4 }, { 59352, 10, -4 }, { 55367, 10, -4 }, { 70133, 10, -4 }, { 63593, 10, -4 }, { 67578, 10, -4 }, { 84162, 10, -4 }, { 64573, 10, -4 }, { 56103, 10, -4 }, { 58373, 10, -4 }, { 48137, 10, -4 }, { 40167, 10, -4 }, { 54933, 10, -4 }, { 58918, 10, -4 }, { 41052, 10, -4 }, { 38783, 10, -4 }, { 32392, 10, -4 }, { 30122, 10, -4 }, { 38592, 10, -4 }, { 47252, 10, -4 }, { 96321, 10, -4 }, { 96321, 10, -4 }, { 52812, 10, -4 }, { 66842, 10, -4 }, { 38783, 10, -4 }, { 52812, 10, -4 }, { 107856, 10, -4 }, { 114032, 10, -4 }, { 120256, 10, -4 }, { 120256, 10, -4 }, { 114032, 10, -4 }, { 107856, 10, -4 }, { 1, 10, 0 }, { 80189, 10, -4 } }, y { { 100369, 10, -4 }, { 63346, 10, -4 }, { 126692, 10, -4 }, { 65128, 10, -4 }, { 85611, 10, -4 }, { 20369, 10, -4 }, { 55369, 10, -4 }, { 70369, 10, -4 }, { 85369, 10, -4 }, { 40369, 10, -4 }, { 35369, 10, -4 }, { 50369, 10, -4 }, { 25369, 10, -4 }, { 55369, 10, -4 }, { 10369, 10, -4 }, { 25369, 10, -4 }, { 65369, 10, -4 }, { 70369, 10, -4 }, { 20369, 10, -4 }, { 5369, 10, -4 }, { 80369, 10, -4 }, { 65023, 10, -4 }, { 80369, 10, -4 }, { 85716, 10, -4 }, { 70161, 10, -4 }, { 80578, 10, -4 }, { 85369, 10, -4 }, { 80369, 10, -4 }, { 95369, 10, -4 }, { 85369, 10, -4 }, { 100369, 10, -4 }, { 95369, 10, -4 }, { 55128, 10, -4 }, { 95611, 10, -4 }, { 34543, 10, -4 }, { 41446, 10, -4 }, { 41195, 10, -4 }, { 34293, 10, -4 }, { 56569, 10, -4 }, { 19543, 10, -4 }, { 26446, 10, -4 }, { 52269, 10, -4 }, { 60739, 10, -4 }, { 58469, 10, -4 }, { 5, 10, 0 }, { 30119, 10, -4 }, { 30119, 10, -4 }, { 4543, 10, -4 }, { 11446, 10, -4 }, { 10739, 10, -4 }, { 2269, 10, -4 }, { 25739, 10, -4 }, { 17269, 10, -4 }, { 15, 10, -1 }, { 0, 10, 0 }, { 58823, 10, -4 }, { 91916, 10, -4 }, { 74169, 10, -4 }, { 98469, 10, -4 }, { 82269, 10, -4 }, { 106569, 10, -4 }, { 55152, 10, -4 }, { 48928, 10, -4 }, { 55104, 10, -4 }, { 95635, 10, -4 }, { 101811, 10, -4 }, { 95587, 10, -4 }, { 63346, 10, -4 }, { 126692, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 12, 17, 18, 18, 21, 22, 24, 25, 27, 27, 28, 29, 30, 31 }, aid2 { 17, 23, 21, 23, 14, 18, 21, 22, 24, 25, 26, 26, 28, 29, 30, 31, 32, 32 } } } } } }, 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 "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 53, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 11 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371F07BB0000600000000000000000000000000000000003C6080 000000000000B1F400001E02100000000C2EC19F2633F6F7C81400A003266264008288292127A0 0998A03EEE988D2EA2C5FBDB84342A6ED01BCAE827B0D0130E2440010200024000488002040004 8000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N4-[2-(4-chlorophenyl)-6,7-dimethoxy-quinazolin-4-yl]-N1,N1- diethyl-pentane-1,4-diamine;dihydrochloride" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N4-[2-(4-chlorophenyl)-6,7-dimethoxy-4-quinazolinyl]-N1,N1-d iethylpentane-1,4-diamine;dihydrochloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "4-N-[2-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-yl]-1-N,1- N-diethylpentane-1,4-diamine;dihydrochloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N4-[2-(4-chlorophenyl)-6,7-dimethoxy-quinazolin-4-yl]-N1,N1- diethyl-pentane-1,4-diamine;dihydrochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "4-[[2-(4-chlorophenyl)-6,7-dimethoxy-quinazolin-4-yl]amino]p entyl-diethyl-amine;dihydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C25H33ClN4O2.2ClH/c1-6-30(7-2)14-8-9-17(3)27-25-20- 15-22(31-4)23(32-5)16-21(20)28-24(29-25)18-10-12-19(26)13-11-18;;/h10-13,15-17 H,6-9,14H2,1-5H3,(H,27,28,29);2*1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "LCAZZTQZMXFXQY-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 528182559, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C25H35Cl3N4O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 52993, 10, -2 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CCN(CC)CCCC(C)NC1=NC(=NC2=CC(=C(C=C21)OC)OC)C3=CC=C(C=C3)Cl. Cl.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CCN(CC)CCCC(C)NC1=NC(=NC2=CC(=C(C=C21)OC)OC)C3=CC=C(C=C3)Cl. Cl.Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 595, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 528182559, 10, -6 } } }, count { heavy-atom 34, 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 3, tautomers 3 } }