PC-Compounds ::= { { id { id cid 5328940 }, 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 }, element { cl, cl, o, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 24, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 30, 31, 32, 34, 34, 36, 36, 36 }, aid2 { 31, 35, 18, 19, 20, 30, 32, 36, 11, 12, 15, 13, 14, 17, 25, 28, 56, 23, 27, 33, 13, 37, 38, 14, 39, 40, 41, 42, 43, 44, 16, 45, 46, 18, 47, 48, 49, 50, 51, 52, 53, 20, 22, 24, 23, 24, 25, 23, 54, 55, 26, 27, 33, 57, 29, 31, 32, 58, 59, 60, 61, 34, 35, 35, 62, 63, 64, 65 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, triple, 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, double, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, double, double, 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, 61, 62, 63, 64, 65 }, conformers { { x { { 98429, 10, -4 }, { 13307, 10, -3 }, { 63128, 10, -4 }, { 63128, 10, -4 }, { 13307, 10, -3 }, { 45923, 10, -4 }, { 28641, 10, -4 }, { 98429, 10, -4 }, { 98429, 10, -4 }, { 12441, 10, -3 }, { 37243, 10, -4 }, { 45961, 10, -4 }, { 28602, 10, -4 }, { 3732, 10, -3 }, { 54564, 10, -4 }, { 54525, 10, -4 }, { 2, 10, 0 }, { 63166, 10, -4 }, { 71768, 10, -4 }, { 71768, 10, -4 }, { 89768, 10, -4 }, { 80829, 10, -4 }, { 89768, 10, -4 }, { 80829, 10, -4 }, { 98429, 10, -4 }, { 107089, 10, -4 }, { 107089, 10, -4 }, { 107089, 10, -4 }, { 115749, 10, -4 }, { 63166, 10, -4 }, { 107089, 10, -4 }, { 12441, 10, -3 }, { 115749, 10, -4 }, { 115749, 10, -4 }, { 12441, 10, -3 }, { 13307, 10, -3 }, { 4121, 10, -3 }, { 3324, 10, -3 }, { 48104, 10, -4 }, { 52063, 10, -4 }, { 26459, 10, -4 }, { 22501, 10, -4 }, { 33353, 10, -4 }, { 41324, 10, -4 }, { 56707, 10, -4 }, { 60665, 10, -4 }, { 52382, 10, -4 }, { 48424, 10, -4 }, { 16879, 10, -4 }, { 14643, 10, -4 }, { 23121, 10, -4 }, { 65309, 10, -4 }, { 69268, 10, -4 }, { 80901, 10, -4 }, { 80901, 10, -4 }, { 93059, 10, -4 }, { 112458, 10, -4 }, { 115749, 10, -4 }, { 69366, 10, -4 }, { 6319, 10, -3 }, { 56966, 10, -4 }, { 115749, 10, -4 }, { 12687, 10, -3 }, { 13307, 10, -3 }, { 13927, 10, -3 } }, y { { 47704, 10, -4 }, { 47704, 10, -4 }, { -2537, 10, -4 }, { 17946, 10, -4 }, { 27704, 10, -4 }, { -32604, 10, -4 }, { -42671, 10, -4 }, { 27704, 10, -4 }, { -2296, 10, -4 }, { 22704, 10, -4 }, { -27637, 10, -4 }, { -42604, 10, -4 }, { -32671, 10, -4 }, { -47637, 10, -4 }, { -27571, 10, -4 }, { -17571, 10, -4 }, { -47704, 10, -4 }, { -12537, 10, -4 }, { 2496, 10, -4 }, { 12912, 10, -4 }, { 12704, 10, -4 }, { -2643, 10, -4 }, { 2704, 10, -4 }, { 18051, 10, -4 }, { 17704, 10, -4 }, { 12704, 10, -4 }, { 2704, 10, -4 }, { 32704, 10, -4 }, { 27704, 10, -4 }, { 27946, 10, -4 }, { 42704, 10, -4 }, { 32704, 10, -4 }, { 17704, 10, -4 }, { 47704, 10, -4 }, { 42704, 10, -4 }, { 17704, 10, -4 }, { -22873, 10, -4 }, { -22903, 10, -4 }, { -48422, 10, -4 }, { -41504, 10, -4 }, { -26853, 10, -4 }, { -33771, 10, -4 }, { -52402, 10, -4 }, { -52371, 10, -4 }, { -33388, 10, -4 }, { -2647, 10, -3 }, { -11753, 10, -4 }, { -18671, 10, -4 }, { -42347, 10, -4 }, { -50825, 10, -4 }, { -53061, 10, -4 }, { -18355, 10, -4 }, { -11437, 10, -4 }, { -8842, 10, -4 }, { 2425, 10, -3 }, { 30804, 10, -4 }, { -396, 10, -4 }, { 21504, 10, -4 }, { 27922, 10, -4 }, { 34145, 10, -4 }, { 27969, 10, -4 }, { 53904, 10, -4 }, { 17704, 10, -4 }, { 11504, 10, -4 }, { 17704, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 19, 19, 20, 21, 21, 21, 22, 25, 26, 28, 28, 29, 31, 32, 34 }, aid2 { 23, 27, 20, 22, 24, 23, 24, 25, 23, 26, 27, 29, 31, 32, 34, 35, 35 } } } } } }, 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 { 734, 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 8 }, { 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 9 }, { 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 '00000371E07BB0000600000000000000000000000000000000003C78 81000000000000B1F400001E02100000000C0EE19E263EC6F3C81400B00734674400A288203127 6000D8203EEF980DE6E3C5F2DBD63C2AE6D019CAE80FB0D0F30E206041020082481040C0820401 049020000000000000'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 "4-(2,4-dichloro-5-methoxy-anilino)-6-methoxy-7-[3-(4-methy lpiperazin-1-yl)propoxy]quinoline-3-carbonitrile" }, { 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 "4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-(4-methyl -1-piperazinyl)propoxy]-3-quinolinecarbonitrile" }, { 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 "4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-(4-methyl piperazin-1-yl)propoxy]quinoline-3-carbonitrile" }, { 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 "4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-(4-methyl piperazin-1-yl)propoxy]quinoline-3-carbonitrile" }, { 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 "4-[[2,4-bis(chloranyl)-5-methoxy-phenyl]amino]-6-methoxy-7 -[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile" }, { 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 "4-(2,4-dichloro-5-methoxy-anilino)-6-methoxy-7-[3-(4-methy lpiperazino)propoxy]quinoline-3-carbonitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13 -21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h 11-14,16H,4-10H2,1-3H3,(H,30,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "UBPYILGKFZZVDX-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 { 54, 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 "529.1647452" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H29Cl2N5O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "530.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1CCN(CC1)CCCOC2=C(C=C3C(=C2)N=CC(=C3NC4=CC(=C(C=C4Cl)Cl) OC)C#N)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1CCN(CC1)CCCOC2=C(C=C3C(=C2)N=CC(=C3NC4=CC(=C(C=C4Cl)Cl) OC)C#N)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 { 829, 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 "529.1647452" } }, count { heavy-atom 36, 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 } } }