PC-Compounds ::= { { id { id cid 20956972 }, 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 }, element { f, o, n, n, 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 17, 18, 19, 20, 20, 20, 21, 21, 21, 23, 23, 24, 24, 25, 25, 26, 26, 26, 28, 29, 29, 29 }, aid2 { 27, 22, 10, 11, 14, 12, 13, 15, 6, 17, 18, 14, 8, 17, 18, 22, 23, 47, 12, 30, 31, 13, 32, 33, 34, 35, 36, 37, 16, 38, 39, 40, 19, 41, 19, 20, 42, 21, 43, 44, 22, 45, 46, 24, 25, 27, 48, 28, 49, 27, 28, 29, 50, 51, 52, 53 }, order { single, double, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, 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, double, single, single, single, double, 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 }, conformers { { x { { 13299, 10, -3 }, { 90744, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 81424, 10, -4 }, { 8726, 10, -3 }, { 107207, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 81424, 10, -4 }, { 63301, 10, -4 }, { 8453, 10, -3 }, { 94315, 10, -4 }, { 97422, 10, -4 }, { 110314, 10, -4 }, { 120099, 10, -4 }, { 103635, 10, -4 }, { 116527, 10, -4 }, { 123205, 10, -4 }, { 106742, 10, -4 }, { 119634, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 49272, 10, -4 }, { 63301, 10, -4 }, { 78392, 10, -4 }, { 84325, 10, -4 }, { 100454, 10, -4 }, { 94521, 10, -4 }, { 111348, 10, -4 }, { 124239, 10, -4 }, { 97568, 10, -4 }, { 102601, 10, -4 }, { 11374, 10, -3 }, { 12156, 10, -3 }, { 125527, 10, -4 } }, y { { -24715, 10, -4 }, { -6961, 10, -4 }, { 19602, 10, -4 }, { 9601, 10, -4 }, { 24602, 10, -4 }, { 19602, 10, -4 }, { 37649, 10, -4 }, { 29602, 10, -4 }, { -1581, 10, -4 }, { 9601, 10, -4 }, { 24602, 10, -4 }, { 4601, 10, -4 }, { 19602, 10, -4 }, { 24602, 10, -4 }, { 4601, 10, -4 }, { 34602, 10, -4 }, { 34602, 10, -4 }, { 21554, 10, -4 }, { 39602, 10, -4 }, { 12049, 10, -4 }, { 9987, 10, -4 }, { 482, 10, -4 }, { -11086, 10, -4 }, { -13148, 10, -4 }, { -18529, 10, -4 }, { -30096, 10, -4 }, { -22653, 10, -4 }, { -28034, 10, -4 }, { -39602, 10, -4 }, { 3775, 10, -4 }, { 10678, 10, -4 }, { 29351, 10, -4 }, { 29351, 10, -4 }, { -148, 10, -4 }, { -148, 10, -4 }, { 25428, 10, -4 }, { 18525, 10, -4 }, { 9971, 10, -4 }, { 1501, 10, -4 }, { -768, 10, -4 }, { 37702, 10, -4 }, { 45802, 10, -4 }, { 11175, 10, -4 }, { 5852, 10, -4 }, { 1086, 10, -3 }, { 16183, 10, -4 }, { 3034, 10, -4 }, { -8533, 10, -4 }, { -1725, 10, -3 }, { -32649, 10, -4 }, { -41528, 10, -4 }, { -45495, 10, -4 }, { -37675, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 5, 6, 7, 7, 8, 14, 16, 17, 23, 23, 24, 25, 26, 26 }, aid2 { 6, 17, 18, 14, 8, 17, 18, 16, 19, 19, 24, 25, 27, 28, 27, 28 } } } } } }, 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 { 559, 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 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 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 '00000371E07BA1000000000000000000000000000001600000003C58 8000000000005801F000001F00180000000C08C19B0C33F09FC81000AA022772740092842B2102 A01D98213864988868B2C0999194A008609C02C8C8271480000E08000000000000001000000000 000000000000000000'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-fluoro-4-methyl-phenyl)-3-[6-(4-methylpiperazin-1-yl) -[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide" }, { 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-fluoro-4-methylphenyl)-3-[6-(4-methyl-1-piperazinyl)- [1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide" }, { 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-fluoro-4-methylphenyl)-3-[6-(4-methylpiperazin -1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide" }, { 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-fluoro-4-methylphenyl)-3-[6-(4-methylpiperazin-1-yl)- [1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide" }, { 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-fluoranyl-4-methyl-phenyl)-3-[6-(4-methylpiperazin-1- yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide" }, { 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 "N-(3-fluoro-4-methyl-phenyl)-3-[6-(4-methylpiperazino)-[1, 2,4]triazolo[4,3-b]pyridazin-3-yl]propionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H24FN7O/c1-14-3-4-15(13-16(14)21)22-20(29)8-7- 18-24-23-17-5-6-19(25-28(17)18)27-11-9-26(2)10-12-27/h3-6,13H,7-12H2,1-2H3,(H, 22,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "OQTUPIWDNWCELT-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 { 16, 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 "397.20263658" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H24FN7O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "397.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C=C(C=C1)NC(=O)CCC2=NN=C3N2N=C(C=C3)N4CCN(CC4)C)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C=C(C=C1)NC(=O)CCC2=NN=C3N2N=C(C=C3)N4CCN(CC4)C)F" }, { 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 { 787, 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 "397.20263658" } }, count { heavy-atom 29, 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 } } }