PC-Compounds ::= { { id { id cid 20957053 }, 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 }, element { cl, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 14, 15, 15, 15, 17, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25, 25, 25, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 28, 17, 26, 16, 10, 16, 38, 7, 18, 19, 8, 18, 21, 19, 21, 25, 52, 11, 13, 33, 12, 34, 35, 17, 36, 37, 39, 40, 41, 15, 16, 42, 43, 18, 44, 45, 20, 22, 24, 46, 23, 23, 47, 48, 26, 49, 27, 50, 51, 53, 28, 29, 30, 31, 54, 32, 55, 32, 56, 57 }, order { single, single, single, double, single, single, single, single, single, single, single, double, double, 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, double, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 4, top 11, bottom 13, below 33, 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 }, conformers { { x { { 2866, 10, -3 }, { 149071, 10, -4 }, { 99404, 10, -4 }, { 115867, 10, -4 }, { 80622, 10, -4 }, { 9592, 10, -3 }, { 71962, 10, -4 }, { 90084, 10, -4 }, { 54641, 10, -4 }, { 118974, 10, -4 }, { 128759, 10, -4 }, { 131866, 10, -4 }, { 112296, 10, -4 }, { 102976, 10, -4 }, { 93191, 10, -4 }, { 106082, 10, -4 }, { 141651, 10, -4 }, { 90084, 10, -4 }, { 80622, 10, -4 }, { 145734, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 155677, 10, -4 }, { 45981, 10, -4 }, { 157739, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 112907, 10, -4 }, { 134897, 10, -4 }, { 128965, 10, -4 }, { 125727, 10, -4 }, { 13166, 10, -3 }, { 120008, 10, -4 }, { 107681, 10, -4 }, { 108155, 10, -4 }, { 11691, 10, -3 }, { 109114, 10, -4 }, { 103181, 10, -4 }, { 87052, 10, -4 }, { 92985, 10, -4 }, { 142643, 10, -4 }, { 71962, 10, -4 }, { 57932, 10, -4 }, { 159834, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 54641, 10, -4 }, { 163399, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 } }, y { { 31723, 10, -4 }, { -2089, 10, -3 }, { -984, 10, -3 }, { -4459, 10, -4 }, { 21723, 10, -4 }, { 26723, 10, -4 }, { 16723, 10, -4 }, { 3477, 10, -3 }, { 16723, 10, -4 }, { -13965, 10, -4 }, { -16027, 10, -4 }, { -25532, 10, -4 }, { -21408, 10, -4 }, { 7108, 10, -4 }, { 917, 10, -3 }, { -2397, 10, -4 }, { -27594, 10, -4 }, { 18675, 10, -4 }, { 31723, 10, -4 }, { -36723, 10, -4 }, { 21723, 10, -4 }, { 36723, 10, -4 }, { 31723, 10, -4 }, { -3566, 10, -3 }, { 21723, 10, -4 }, { -25875, 10, -4 }, { 16723, 10, -4 }, { 21723, 10, -4 }, { 6723, 10, -4 }, { 16723, 10, -4 }, { 1723, 10, -4 }, { 6723, 10, -4 }, { -12686, 10, -4 }, { -15153, 10, -4 }, { -983, 10, -3 }, { -26406, 10, -4 }, { -31729, 10, -4 }, { 155, 10, -4 }, { -17267, 10, -4 }, { -26022, 10, -4 }, { -25548, 10, -4 }, { 7981, 10, -4 }, { 13304, 10, -4 }, { 8297, 10, -4 }, { 2974, 10, -4 }, { -42097, 10, -4 }, { 42923, 10, -4 }, { 34823, 10, -4 }, { -4026, 10, -3 }, { 26472, 10, -4 }, { 26472, 10, -4 }, { 10523, 10, -4 }, { -23344, 10, -4 }, { 3623, 10, -4 }, { 19823, 10, -4 }, { -4477, 10, -4 }, { 3623, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 5, 5, 5, 6, 6, 7, 8, 10, 17, 19, 20, 21, 22, 24, 27, 27, 28, 29, 30, 31 }, aid2 { 17, 26, 7, 18, 19, 8, 18, 21, 19, 13, 20, 22, 24, 23, 23, 26, 28, 29, 30, 31, 32, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 599, 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 "2021.05.07" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 10 }, { 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 "2021.05.07" }, value binary '00000371E07BB0000400000000000000000000000001624000003C40 0000000000005801FC00001E02180000000C2EE19B2633B49EC81440AA02AB72F400928C2B2527 A01D98A13E6ED88C2EB2C5BF9B86B928F4DE13C8E9A7BCC8A08E00000000000100000000000000 020000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]p yridazin-3-yl]-N-[3-(2-furyl)-1-methyl-propyl]propanamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]p yridazin-3-yl]-N-[4-(2-furanyl)butan-2-yl]propanamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]p yridazin-3-yl]-N-[4-(furan-2-yl)butan-2-yl]propanamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]p yridazin-3-yl]-N-[4-(furan-2-yl)butan-2-yl]propanamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]p yridazin-3-yl]-N-[4-(furan-2-yl)butan-2-yl]propanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[6-[(2-chlorobenzyl)amino]-[1,2,4]triazolo[4,3-b]pyridaz in-3-yl]-N-[3-(2-furyl)-1-methyl-propyl]propionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H25ClN6O2/c1-16(8-9-18-6-4-14-32-18)26-23(31)1 3-12-22-28-27-21-11-10-20(29-30(21)22)25-15-17-5-2-3-7-19(17)24/h2-7,10-11,14, 16H,8-9,12-13,15H2,1H3,(H,25,29)(H,26,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MDIJRBIZLFDPMO-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 36, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "452.1727518" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H25ClN6O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "452.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(CCC1=CC=CO1)NC(=O)CCC2=NN=C3N2N=C(C=C3)NCC4=CC=CC=C4Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(CCC1=CC=CO1)NC(=O)CCC2=NN=C3N2N=C(C=C3)NCC4=CC=CC=C4Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 974, 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 "452.1727518" } }, count { heavy-atom 32, 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 1, tautomers -1 } } }