PC-Compounds ::= { { id { id cid 5328833 }, 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 }, element { cl, o, o, n, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 32, 33, 33, 33, 34 }, aid2 { 30, 25, 32, 26, 33, 9, 10, 13, 11, 12, 14, 14, 17, 14, 19, 19, 27, 50, 11, 35, 36, 12, 37, 38, 39, 40, 41, 42, 15, 16, 20, 43, 21, 44, 18, 22, 19, 23, 24, 45, 24, 46, 25, 47, 26, 48, 49, 26, 28, 29, 30, 51, 31, 52, 34, 34, 53, 54, 55, 56, 57, 58, 59, 60 }, order { 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, double, single, single, single, double, single, single, double, single, double, double, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, 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, 59, 60 }, conformers { { x { { 81301, 10, -4 }, { 2868, 10, -3 }, { 2868, 10, -3 }, { 98622, 10, -4 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 107282, 10, -4 }, { 72641, 10, -4 }, { 107282, 10, -4 }, { 115942, 10, -4 }, { 5532, 10, -3 }, { 5532, 10, -3 }, { 63981, 10, -4 }, { 115942, 10, -4 }, { 124602, 10, -4 }, { 46381, 10, -4 }, { 46381, 10, -4 }, { 124602, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 28718, 10, -4 }, { 2, 10, 0 }, { 89962, 10, -4 }, { 100742, 10, -4 }, { 104728, 10, -4 }, { 93947, 10, -4 }, { 85976, 10, -4 }, { 85976, 10, -4 }, { 93947, 10, -4 }, { 79181, 10, -4 }, { 75195, 10, -4 }, { 101913, 10, -4 }, { 115942, 10, -4 }, { 115942, 10, -4 }, { 129972, 10, -4 }, { 46453, 10, -4 }, { 46453, 10, -4 }, { 129972, 10, -4 }, { 58611, 10, -4 }, { 67272, 10, -4 }, { 81301, 10, -4 }, { 95331, 10, -4 }, { 34918, 10, -4 }, { 28742, 10, -4 }, { 22518, 10, -4 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 }, { 95331, 10, -4 } }, y { { -45, 10, -1 }, { 15241, 10, -4 }, { -5242, 10, -4 }, { 25, 10, -1 }, { 15, 10, -1 }, { 15, 10, -1 }, { 0, 10, 0 }, { -15, 10, -1 }, { 15, 10, -1 }, { 3, 10, 0 }, { 1, 10, 0 }, { 25, 10, -1 }, { 3, 10, 0 }, { 1, 10, 0 }, { 4, 10, 0 }, { 25, 10, -1 }, { 1, 10, 0 }, { 0, 10, 0 }, { -5, 10, -1 }, { 45, 10, -1 }, { 3, 10, 0 }, { 15347, 10, -4 }, { -5347, 10, -4 }, { 4, 10, 0 }, { 10208, 10, -4 }, { -208, 10, -4 }, { -2, 10, 0 }, { -3, 10, 0 }, { -15, 10, -1 }, { -35, 10, -1 }, { -2, 10, 0 }, { 25241, 10, -4 }, { -275, 10, -4 }, { -3, 10, 0 }, { 9174, 10, -4 }, { 16077, 10, -4 }, { 3475, 10, -3 }, { 3475, 10, -3 }, { 5251, 10, -4 }, { 5251, 10, -4 }, { 30826, 10, -4 }, { 23923, 10, -4 }, { 431, 10, -2 }, { 188, 10, -2 }, { 512, 10, -2 }, { 269, 10, -2 }, { 21546, 10, -4 }, { -11546, 10, -4 }, { 431, 10, -2 }, { -181, 10, -2 }, { -331, 10, -2 }, { -88, 10, -2 }, { -169, 10, -2 }, { 25218, 10, -4 }, { 31441, 10, -4 }, { 25265, 10, -4 }, { 5106, 10, -4 }, { 2804, 10, -4 }, { -5656, 10, -4 }, { -331, 10, -2 } }, 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 { 6, 6, 7, 7, 13, 13, 15, 16, 17, 17, 18, 18, 20, 21, 22, 23, 25, 27, 27, 28, 29, 30, 31 }, aid2 { 14, 17, 14, 19, 15, 16, 20, 21, 18, 22, 19, 23, 24, 24, 25, 26, 26, 28, 29, 30, 31, 34, 34 } } } } } }, 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 { 63, 10, 1 } }, { 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 7 }, { 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 6 }, { 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 '00000371E07BB0000400000000000000000000000000000000003C78 C1020000000000B1F400001E02100000000C0EC19E2633F6F7C81400A003266264008288292127 A00998203EEE988D6EE2C5FBDB94342A6ED01BCAE827B0D0130E20400102020240004080020404 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 "N-(3-chlorophenyl)-6,7-dimethoxy-2-(4-phenylpiperazin-1-yl )quinazolin-4-amine" }, { 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 "N-(3-chlorophenyl)-6,7-dimethoxy-2-(4-phenyl-1-piperazinyl )-4-quinazolinamine" }, { 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 "N-(3-chlorophenyl)-6,7-dimethoxy-2-(4-phenylpiperaz in-1-yl)quinazolin-4-amine" }, { 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 "N-(3-chlorophenyl)-6,7-dimethoxy-2-(4-phenylpiperazin-1-yl )quinazolin-4-amine" }, { 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 "N-(3-chlorophenyl)-6,7-dimethoxy-2-(4-phenylpiperazin-1-yl )quinazolin-4-amine" }, { 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 "(3-chlorophenyl)-[6,7-dimethoxy-2-(4-phenylpiperazino)quin azolin-4-yl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C26H26ClN5O2/c1-33-23-16-21-22(17-24(23)34-2)29-2 6(30-25(21)28-19-8-6-7-18(27)15-19)32-13-11-31(12-14-32)20-9-4-3-5-10-20/h3-10 ,15-17H,11-14H2,1-2H3,(H,28,29,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ISUCGPXEDXWPBD-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 { 6, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "475.1775028" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H26ClN5O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "476.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C4=CC=CC=C4)NC5=CC(=C C=C5)Cl)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C4=CC=CC=C4)NC5=CC(=C C=C5)Cl)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 { 628, 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 "475.1775028" } }, count { heavy-atom 34, 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 } } }