PC-Compounds ::= { { id { id cid 3481469 }, 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 { s, f, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 31, 31, 32, 32, 33, 33, 34, 34, 35 }, aid2 { 5, 6, 9, 29, 30, 17, 19, 10, 11, 14, 12, 13, 15, 16, 44, 12, 36, 37, 13, 38, 39, 40, 41, 42, 43, 16, 17, 21, 22, 19, 18, 20, 23, 20, 24, 25, 45, 26, 46, 27, 47, 28, 48, 30, 49, 30, 50, 28, 51, 52, 31, 32, 33, 53, 34, 54, 35, 55, 35, 56, 57 }, order { double, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 71962, 10, -4 }, { 2, 10, 0 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 61962, 10, -4 }, { 81962, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 106882, 10, -4 }, { 106882, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 115942, 10, -4 }, { 115942, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 66592, 10, -4 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 10681, 10, -3 }, { 10681, 10, -3 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 1213, 10, -2 }, { 1213, 10, -2 }, { 57932, 10, -4 }, { 85991, 10, -4 }, { 57932, 10, -4 }, { 85991, 10, -4 }, { 71962, 10, -4 } }, y { { -15, 10, -1 }, { 45, 10, -1 }, { 25, 10, -1 }, { -15, 10, -1 }, { -15, 10, -1 }, { -15, 10, -1 }, { 15, 10, -1 }, { 25, 10, -1 }, { -5, 10, -1 }, { 25, 10, -1 }, { 1, 10, 0 }, { 3, 10, 0 }, { 15, 10, -1 }, { 1, 10, 0 }, { 3, 10, 0 }, { -0, 10, 0 }, { 15, 10, -1 }, { 1, 10, 0 }, { -5, 10, -1 }, { -0, 10, 0 }, { 25, 10, -1 }, { 4, 10, 0 }, { 15347, 10, -4 }, { -5347, 10, -4 }, { 3, 10, 0 }, { 45, 10, -1 }, { 10208, 10, -4 }, { -208, 10, -4 }, { -25, 10, -1 }, { 4, 10, 0 }, { -3, 10, 0 }, { -3, 10, 0 }, { -4, 10, 0 }, { -4, 10, 0 }, { -45, 10, -1 }, { 23923, 10, -4 }, { 30826, 10, -4 }, { 5251, 10, -4 }, { 5251, 10, -4 }, { 3475, 10, -3 }, { 3475, 10, -3 }, { 16077, 10, -4 }, { 9174, 10, -4 }, { -19, 10, -2 }, { 188, 10, -2 }, { 431, 10, -2 }, { 21546, 10, -4 }, { -11546, 10, -4 }, { 269, 10, -2 }, { 512, 10, -2 }, { 13329, 10, -4 }, { -3329, 10, -4 }, { -269, 10, -2 }, { -269, 10, -2 }, { -431, 10, -2 }, { -431, 10, -2 }, { -512, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 15, 18, 18, 20, 21, 22, 23, 24, 25, 26, 27, 29, 29, 31, 32, 33, 34 }, aid2 { 21, 22, 20, 23, 24, 25, 26, 27, 28, 30, 30, 28, 31, 32, 33, 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 { 94, 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 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 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 '00000371E07B39004000000000000000000000000000000000003C60 C1020000000000815000001F04104000000C0CC1D80C30C1834000028802A4524070C200102502 000888198864C8086032C095B1942108608000C8C9C71989808E80000000001000000000000000 200000000000000000'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-[4-(4-fluorophenyl)piperazin-1-yl]-1,4-dioxo-2-naphth yl]benzenesulfonamide" }, { 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-[4-(4-fluorophenyl)-1-piperazinyl]-1,4-dioxo-2-naphth alenyl]benzenesulfonamide" }, { 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-[4-(4-fluorophenyl)piperazin-1-yl]-1,4-dioxona phthalen-2-yl]benzenesulfonamide" }, { 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-[4-(4-fluorophenyl)piperazin-1-yl]-1,4-dioxonaphthale n-2-yl]benzenesulfonamide" }, { 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-[4-(4-fluorophenyl)piperazin-1-yl]-1,4-bis(oxidanylid ene)naphthalen-2-yl]benzenesulfonamide" }, { 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-[4-(4-fluorophenyl)piperazino]-1,4-diketo-2-naphthyl] benzenesulfonamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C26H22FN3O4S/c27-18-10-12-19(13-11-18)29-14-16-30 (17-15-29)24-23(28-35(33,34)20-6-2-1-3-7-20)25(31)21-8-4-5-9-22(21)26(24)32/h1 -13,28H,14-17H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "MTZPSZZQVKEZFF-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 { 42, 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 "491.13150553" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H22FN3O4S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "491.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCN1C2=CC=C(C=C2)F)C3=C(C(=O)C4=CC=CC=C4C3=O)NS(=O)(= O)C5=CC=CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCN1C2=CC=C(C=C2)F)C3=C(C(=O)C4=CC=CC=C4C3=O)NS(=O)(= O)C5=CC=CC=C5" }, { 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 { 952, 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 "491.13150553" } }, count { heavy-atom 35, 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 } } }