PC-Compounds ::= { { id { id cid 53383471 }, 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, f, f, f, f, f, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34, 37, 37, 37 }, aid2 { 18, 37, 35, 35, 35, 36, 36, 36, 12, 15, 16, 14, 20, 43, 16, 17, 14, 22, 13, 14, 38, 18, 39, 40, 17, 21, 19, 23, 41, 42, 24, 25, 22, 30, 26, 44, 31, 27, 45, 28, 46, 29, 47, 27, 48, 49, 32, 36, 32, 35, 33, 50, 34, 51, 52, 34, 53, 54, 55, 56, 57 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 8, top 13, bottom 14, below 38, 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 { { 58397, 10, -4 }, { 89914, 10, -4 }, { 93574, 10, -4 }, { 76253, 10, -4 }, { 89914, 10, -4 }, { 93574, 10, -4 }, { 76253, 10, -4 }, { 49078, 10, -4 }, { 35618, 10, -4 }, { 49078, 10, -4 }, { 47598, 10, -4 }, { 52184, 10, -4 }, { 61969, 10, -4 }, { 45506, 10, -4 }, { 39615, 10, -4 }, { 54914, 10, -4 }, { 39615, 10, -4 }, { 65076, 10, -4 }, { 64914, 10, -4 }, { 31567, 10, -4 }, { 30955, 10, -4 }, { 3901, 10, -3 }, { 30955, 10, -4 }, { 69914, 10, -4 }, { 69914, 10, -4 }, { 22295, 10, -4 }, { 22295, 10, -4 }, { 79914, 10, -4 }, { 79914, 10, -4 }, { 22062, 10, -4 }, { 36948, 10, -4 }, { 84914, 10, -4 }, { 2, 10, 0 }, { 27443, 10, -4 }, { 84914, 10, -4 }, { 84914, 10, -4 }, { 61504, 10, -4 }, { 56325, 10, -4 }, { 62175, 10, -4 }, { 68107, 10, -4 }, { 70545, 10, -4 }, { 68901, 10, -4 }, { 32518, 10, -4 }, { 30955, 10, -4 }, { 30955, 10, -4 }, { 66814, 10, -4 }, { 66814, 10, -4 }, { 16926, 10, -4 }, { 16926, 10, -4 }, { 17448, 10, -4 }, { 41563, 10, -4 }, { 91114, 10, -4 }, { 14107, 10, -4 }, { 26164, 10, -4 }, { 67397, 10, -4 }, { 6343, 10, -3 }, { 55611, 10, -4 } }, y { { 23247, 10, -4 }, { -39297, 10, -4 }, { -25637, 10, -4 }, { -35637, 10, -4 }, { 12665, 10, -4 }, { -996, 10, -4 }, { 9004, 10, -4 }, { -5269, 10, -4 }, { 10649, 10, -4 }, { -21363, 10, -4 }, { 21398, 10, -4 }, { 4236, 10, -4 }, { 6299, 10, -4 }, { 11679, 10, -4 }, { -8316, 10, -4 }, { -13316, 10, -4 }, { -18316, 10, -4 }, { 15804, 10, -4 }, { -13316, 10, -4 }, { 19727, 10, -4 }, { -3316, 10, -4 }, { 26405, 10, -4 }, { -23316, 10, -4 }, { -4656, 10, -4 }, { -21976, 10, -4 }, { -8316, 10, -4 }, { -18316, 10, -4 }, { -4656, 10, -4 }, { -21976, 10, -4 }, { 22833, 10, -4 }, { 3619, 10, -3 }, { -13316, 10, -4 }, { 32618, 10, -4 }, { 39297, 10, -4 }, { -30637, 10, -4 }, { 4004, 10, -4 }, { 32752, 10, -4 }, { -378, 10, -4 }, { 102, 10, -4 }, { 5425, 10, -4 }, { 12884, 10, -4 }, { 20683, 10, -4 }, { 528, 10, -3 }, { 2884, 10, -4 }, { -29516, 10, -4 }, { 714, 10, -4 }, { -27346, 10, -4 }, { -5216, 10, -4 }, { -21416, 10, -4 }, { 18693, 10, -4 }, { 40331, 10, -4 }, { -13316, 10, -4 }, { 34544, 10, -4 }, { 45364, 10, -4 }, { 30826, 10, -4 }, { 38645, 10, -4 }, { 34678, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 10, 10, 11, 11, 12, 15, 15, 17, 19, 19, 20, 20, 21, 22, 23, 24, 25, 26, 28, 29, 30, 31, 33 }, aid2 { 15, 16, 14, 20, 16, 17, 14, 22, 13, 17, 21, 23, 24, 25, 22, 30, 26, 31, 27, 28, 29, 27, 32, 32, 33, 34, 34 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 744, 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 9 }, { 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 6 }, { 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 '00000371E07B81C0400000000000000000000000000162C000003060 C000000000005801FE00001D04100000000C28C55F14B3D0B7CD9008A0032662640082802DA112 B009D9203874988868A2E09991942008689002C8C8271080400E00000200000000200000040000 000040000000000000'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 "1-[1-(1H-benzimidazol-2-yl)-3-methylsulfanyl-propyl]-2-[3, 5-bis(trifluoromethyl)phenyl]benzimidazole" }, { 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 "1-[1-(1H-benzimidazol-2-yl)-3-(methylthio)propyl]-2-[3,5-b is(trifluoromethyl)phenyl]benzimidazole" }, { 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 "1-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl] -2-[3,5-bis(trifluoromethyl)phenyl]benzimidazole" }, { 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 "1-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-[3,5 -bis(trifluoromethyl)phenyl]benzimidazole" }, { 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 "1-[1-(1H-benzimidazol-2-yl)-3-methylsulfanyl-propyl]-2-[3, 5-bis(trifluoromethyl)phenyl]benzimidazole" }, { 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 "1-[1-(1H-benzimidazol-2-yl)-3-(methylthio)propyl]-2-[3,5-b is(trifluoromethyl)phenyl]benzimidazole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H20F6N4S/c1-37-11-10-22(23-33-18-6-2-3-7-19(18 )34-23)36-21-9-5-4-8-20(21)35-24(36)15-12-16(25(27,28)29)14-17(13-15)26(30,31) 32/h2-9,12-14,22H,10-11H2,1H3,(H,33,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MCWYHEOQRIGIPF-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 { 71, 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 "534.13128680" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H20F6N4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "534.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CSCCC(C1=NC2=CC=CC=C2N1)N3C4=CC=CC=C4N=C3C5=CC(=CC(=C5)C(F )(F)F)C(F)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CSCCC(C1=NC2=CC=CC=C2N1)N3C4=CC=CC=C4N=C3C5=CC(=CC(=C5)C(F )(F)F)C(F)(F)F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 718, 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 "534.13128680" } }, count { heavy-atom 37, 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 } } }