PC-Compounds ::= { { id { id cid 110634 }, 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 }, element { s, o, o, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 24, 25, 26, 26, 27, 27, 27, 28, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 2, 3, 6, 17, 22, 33, 29, 12, 13, 14, 15, 16, 9, 25, 26, 23, 51, 23, 29, 25, 28, 14, 35, 36, 15, 37, 38, 39, 40, 41, 42, 18, 43, 44, 19, 20, 45, 46, 47, 21, 48, 24, 49, 22, 23, 24, 50, 27, 28, 29, 30, 52, 53, 31, 32, 54, 55, 56, 57, 58, 59, 60, 61, 34, 62, 63, 64, 65, 66 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, 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, 61, 62, 63, 64, 65, 66 }, conformers { { x { { 3, 10, 0 }, { 2, 10, 0 }, { 4, 10, 0 }, { 3, 10, 0 }, { 55981, 10, -4 }, { 3, 10, 0 }, { 3, 10, 0 }, { 64641, 10, -4 }, { 55981, 10, -4 }, { 4732, 10, -3 }, { 79939, 10, -4 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 3, 10, 0 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 4732, 10, -3 }, { 2134, 10, -3 }, { 74103, 10, -4 }, { 64641, 10, -4 }, { 7721, 10, -3 }, { 74103, 10, -4 }, { 55981, 10, -4 }, { 86995, 10, -4 }, { 7721, 10, -3 }, { 90102, 10, -4 }, { 2134, 10, -3 }, { 2134, 10, -3 }, { 19219, 10, -4 }, { 15234, 10, -4 }, { 44766, 10, -4 }, { 40781, 10, -4 }, { 15234, 10, -4 }, { 19219, 10, -4 }, { 40781, 10, -4 }, { 44766, 10, -4 }, { 3212, 10, -3 }, { 36106, 10, -4 }, { 1824, 10, -3 }, { 1597, 10, -3 }, { 2444, 10, -3 }, { 4403, 10, -3 }, { 1597, 10, -3 }, { 1597, 10, -3 }, { 55981, 10, -4 }, { 71072, 10, -4 }, { 77004, 10, -4 }, { 93133, 10, -4 }, { 872, 10, -2 }, { 83103, 10, -4 }, { 79136, 10, -4 }, { 71317, 10, -4 }, { 84208, 10, -4 }, { 92028, 10, -4 }, { 95995, 10, -4 }, { 15234, 10, -4 }, { 19219, 10, -4 }, { 2754, 10, -3 }, { 2134, 10, -3 }, { 1514, 10, -3 } }, y { { -5, 10, -1 }, { -5, 10, -1 }, { -5, 10, -1 }, { 35, 10, -1 }, { 5, 10, 0 }, { -15, 10, -1 }, { -35, 10, -1 }, { 25, 10, -1 }, { 2, 10, 0 }, { 35, 10, -1 }, { 3, 10, 0 }, { -2, 10, 0 }, { -2, 10, 0 }, { -3, 10, 0 }, { -3, 10, 0 }, { -45, 10, -1 }, { 5, 10, -1 }, { -5, 10, 0 }, { 1, 10, 0 }, { 1, 10, 0 }, { 2, 10, 0 }, { 25, 10, -1 }, { 25, 10, -1 }, { 2, 10, 0 }, { 21953, 10, -4 }, { 35, 10, -1 }, { 12448, 10, -4 }, { 38047, 10, -4 }, { 4, 10, 0 }, { 10385, 10, -4 }, { 47552, 10, -4 }, { 88, 10, -3 }, { 4, 10, 0 }, { 5, 10, 0 }, { -14174, 10, -4 }, { -21077, 10, -4 }, { -21077, 10, -4 }, { -14174, 10, -4 }, { -28923, 10, -4 }, { -35826, 10, -4 }, { -35826, 10, -4 }, { -28923, 10, -4 }, { -50826, 10, -4 }, { -43923, 10, -4 }, { -44631, 10, -4 }, { -531, 10, -2 }, { -55369, 10, -4 }, { 69, 10, -2 }, { 69, 10, -2 }, { 231, 10, -2 }, { 138, 10, -2 }, { 11574, 10, -4 }, { 6251, 10, -4 }, { 11259, 10, -4 }, { 16582, 10, -4 }, { 45626, 10, -4 }, { 53446, 10, -4 }, { 49479, 10, -4 }, { -1046, 10, -4 }, { -5013, 10, -4 }, { 2806, 10, -4 }, { 41077, 10, -4 }, { 34174, 10, -4 }, { 5, 10, 0 }, { 562, 10, -2 }, { 5, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 8, 9, 10, 10, 11, 11, 17, 17, 19, 20, 21, 22, 26, 26 }, aid2 { 9, 25, 26, 23, 23, 29, 25, 28, 19, 20, 21, 24, 22, 24, 28, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 854, 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 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value ival 8 }, { 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 '00000371F07BB8004000000000000000000000000001600000003C40 8000000000004001C000001E04184000000C0CE1DF063397976A1402A80327727470D28C3D2730 A01DB819BE5CD88C6EBAC4F93B9639A0EEC813C8A96790C0200E00800080000800000100010000 100000000000000000'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 "2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-phenyl]-5-me thyl-7-propyl-1H-imidazo[5,1-f][1,2,4]triazin-4-one" }, { 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 "2-[2-ethoxy-5-[(4-ethyl-1-piperazinyl)sulfonyl]phenyl]-5-m ethyl-7-propyl-1H-imidazo[5,1-f][1,2,4]triazin-4-one" }, { 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 "2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-met hyl-7-propyl-1H-imidazo[5,1-f][1,2,4]triazin-4-one" }, { 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 "2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-met hyl-7-propyl-1H-imidazo[5,1-f][1,2,4]triazin-4-one" }, { 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 "2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-phenyl]-5-me thyl-7-propyl-1H-imidazo[5,1-f][1,2,4]triazin-4-one" }, { 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 "2-[2-ethoxy-5-(4-ethylpiperazino)sulfonyl-phenyl]-5-methyl -7-propyl-1H-imidazo[5,1-f][1,2,4]triazin-4-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-2 9(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H ,5-8,11-14H2,1-4H3,(H,25,26,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SECKRCOLJRRGGV-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 { 25, 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 "488.22057470" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H32N6O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "488.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCC1=NC(=C2N1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C C)OCC)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCC1=NC(=C2N1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C C)OCC)C" }, { 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 { 118, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "488.22057470" } }, 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 } } }