PC-Compounds ::= { { id { id cid 24891764 }, 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, f, f, f, 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, 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, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 29, 30, 30, 31, 31, 31, 32, 33 }, aid2 { 20, 23, 33, 33, 33, 34, 66, 34, 10, 17, 22, 10, 15, 43, 14, 17, 14, 12, 13, 35, 36, 19, 37, 38, 20, 39, 40, 18, 16, 41, 42, 21, 44, 45, 26, 24, 25, 27, 46, 47, 48, 49, 31, 50, 51, 30, 52, 28, 29, 28, 53, 29, 54, 32, 55, 56, 57, 58, 59, 60, 32, 61, 62, 63, 64, 65, 34 }, order { single, single, single, single, single, single, single, double, single, single, single, single, 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, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, 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 { { 77988, 10, -4 }, { 48919, 10, -4 }, { 52579, 10, -4 }, { 62579, 10, -4 }, { 749, 10, -2 }, { 6624, 10, -3 }, { 2269, 10, -3 }, { 35259, 10, -4 }, { 32152, 10, -4 }, { 32152, 10, -4 }, { 97988, 10, -4 }, { 107988, 10, -4 }, { 92988, 10, -4 }, { 37988, 10, -4 }, { 2858, 10, -3 }, { 31687, 10, -4 }, { 2269, 10, -3 }, { 47988, 10, -4 }, { 112988, 10, -4 }, { 82988, 10, -4 }, { 25008, 10, -4 }, { 1403, 10, -3 }, { 67988, 10, -4 }, { 52988, 10, -4 }, { 52988, 10, -4 }, { 1403, 10, -3 }, { 122988, 10, -4 }, { 62988, 10, -4 }, { 62988, 10, -4 }, { 5369, 10, -4 }, { 28115, 10, -4 }, { 5369, 10, -4 }, { 57579, 10, -4 }, { 6624, 10, -3 }, { 92162, 10, -4 }, { 99065, 10, -4 }, { 113814, 10, -4 }, { 106912, 10, -4 }, { 98814, 10, -4 }, { 91912, 10, -4 }, { 23111, 10, -4 }, { 24755, 10, -4 }, { 41325, 10, -4 }, { 37156, 10, -4 }, { 35512, 10, -4 }, { 107162, 10, -4 }, { 114065, 10, -4 }, { 77162, 10, -4 }, { 84065, 10, -4 }, { 19539, 10, -4 }, { 21183, 10, -4 }, { 1403, 10, -3 }, { 49888, 10, -4 }, { 49888, 10, -4 }, { 1403, 10, -3 }, { 122988, 10, -4 }, { 129188, 10, -4 }, { 122988, 10, -4 }, { 66088, 10, -4 }, { 66088, 10, -4 }, { 0, 10, 0 }, { 34008, 10, -4 }, { 30041, 10, -4 }, { 22222, 10, -4 }, { 0, 10, 0 }, { 80269, 10, -4 } }, y { { 32181, 10, -4 }, { 11317, 10, -3 }, { 12683, 10, -3 }, { 109509, 10, -4 }, { 11817, 10, -3 }, { 13317, 10, -3 }, { 37181, 10, -4 }, { 49733, 10, -4 }, { 24133, 10, -4 }, { 40228, 10, -4 }, { 1486, 10, -3 }, { 1486, 10, -3 }, { 23521, 10, -4 }, { 32181, 10, -4 }, { 57176, 10, -4 }, { 66682, 10, -4 }, { 27181, 10, -4 }, { 32181, 10, -4 }, { 62, 10, -2 }, { 23521, 10, -4 }, { 74124, 10, -4 }, { 42181, 10, -4 }, { 32181, 10, -4 }, { 40841, 10, -4 }, { 23521, 10, -4 }, { 22181, 10, -4 }, { 62, 10, -2 }, { 40841, 10, -4 }, { 23521, 10, -4 }, { 37181, 10, -4 }, { 8363, 10, -3 }, { 27181, 10, -4 }, { 11817, 10, -3 }, { 12317, 10, -3 }, { 1274, 10, -3 }, { 8754, 10, -4 }, { 16981, 10, -4 }, { 20966, 10, -4 }, { 25641, 10, -4 }, { 29626, 10, -4 }, { 60096, 10, -4 }, { 52297, 10, -4 }, { 51012, 10, -4 }, { 63761, 10, -4 }, { 71561, 10, -4 }, { 4079, 10, -4 }, { 94, 10, -4 }, { 214, 10, -2 }, { 17415, 10, -4 }, { 77045, 10, -4 }, { 69246, 10, -4 }, { 48381, 10, -4 }, { 4621, 10, -3 }, { 18151, 10, -4 }, { 15981, 10, -4 }, { 0, 10, 0 }, { 62, 10, -2 }, { 124, 10, -2 }, { 4621, 10, -3 }, { 18151, 10, -4 }, { 40281, 10, -4 }, { 81704, 10, -4 }, { 89523, 10, -4 }, { 85556, 10, -4 }, { 24081, 10, -4 }, { 12127, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 7, 9, 9, 10, 17, 18, 18, 22, 23, 23, 24, 25, 26, 30 }, aid2 { 10, 17, 22, 14, 17, 14, 26, 24, 25, 30, 28, 29, 28, 29, 32, 32 } } } } } }, 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 { 481, 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 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 11 }, { 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 '00000371F07B31804000000000000000000000000001600000003C40 0000000000005801F000001F04100800000C08C5DF14BFB99FCC1A08A80336F76C0082802D311A B009D8B83874988868E2E09991942008689002E8C8271080800E10000000000000002000000000 000000000000000000'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 "N-butyl-2-(4-hexylsulfanylphenyl)imidazo[1,2-a]pyridin-3-a mine;2,2,2-trifluoroacetic acid" }, { 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 "N-butyl-2-[4-(hexylthio)phenyl]-3-imidazo[1,2-a]pyridinami ne;2,2,2-trifluoroacetic acid" }, { 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 "N-butyl-2-(4-hexylsulfanylphenyl)imidazo[1,2-a]pyri din-3-amine;2,2,2-trifluoroacetic acid" }, { 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 "N-butyl-2-(4-hexylsulfanylphenyl)imidazo[1,2-a]pyridin-3-a mine;2,2,2-trifluoroacetic acid" }, { 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 "N-butyl-2-(4-hexylsulfanylphenyl)imidazo[1,2-a]pyridin-3-a mine;2,2,2-tris(fluoranyl)ethanoic acid" }, { 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 "butyl-[2-[4-(hexylthio)phenyl]imidazo[1,2-a]pyridin-3-yl]a mine;2,2,2-trifluoroacetic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H31N3S.C2HF3O2/c1-3-5-7-10-18-27-20-14-12-19(1 3-15-20)22-23(24-16-6-4-2)26-17-9-8-11-21(26)25-22;3-2(4,5)1(6)7/h8-9,11-15,17 ,24H,3-7,10,16,18H2,1-2H3;(H,6,7)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZCVJIVXKVUTLEH-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "495.21673293" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H32F3N3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "495.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCCSC1=CC=C(C=C1)C2=C(N3C=CC=CC3=N2)NCCCC.C(=O)(C(F)(F) F)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCCSC1=CC=C(C=C1)C2=C(N3C=CC=CC3=N2)NCCCC.C(=O)(C(F)(F) F)O" }, { 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 { 919, 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 "495.21673293" } }, 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 2, tautomers -1 } } }