PC-Compounds ::= { { id { id cid 24891810 }, 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 }, element { cl, 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, 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, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 26, 27, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35 }, aid2 { 24, 15, 19, 35, 35, 35, 36, 61, 36, 11, 13, 18, 11, 16, 37, 12, 13, 12, 14, 21, 17, 22, 20, 26, 38, 23, 39, 40, 19, 41, 24, 42, 25, 29, 43, 44, 27, 45, 28, 46, 30, 31, 27, 28, 47, 48, 49, 50, 51, 52, 53, 54, 55, 32, 56, 33, 57, 34, 58, 34, 59, 60, 36 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 2, top 20, bottom 26, 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, 58, 59, 60, 61 }, conformers { { x { { 0, 10, 0 }, { 71279, 10, -4 }, { 35564, 10, -4 }, { 39225, 10, -4 }, { 49225, 10, -4 }, { 61545, 10, -4 }, { 52885, 10, -4 }, { 25981, 10, -4 }, { 3855, 10, -3 }, { 35443, 10, -4 }, { 35443, 10, -4 }, { 41279, 10, -4 }, { 25981, 10, -4 }, { 51279, 10, -4 }, { 81279, 10, -4 }, { 31871, 10, -4 }, { 56279, 10, -4 }, { 1732, 10, -3 }, { 66279, 10, -4 }, { 86279, 10, -4 }, { 1732, 10, -3 }, { 56279, 10, -4 }, { 34978, 10, -4 }, { 866, 10, -3 }, { 71279, 10, -4 }, { 86279, 10, -4 }, { 866, 10, -3 }, { 66279, 10, -4 }, { 96279, 10, -4 }, { 28299, 10, -4 }, { 44763, 10, -4 }, { 31406, 10, -4 }, { 4787, 10, -3 }, { 41191, 10, -4 }, { 44225, 10, -4 }, { 52885, 10, -4 }, { 44616, 10, -4 }, { 78179, 10, -4 }, { 26402, 10, -4 }, { 28046, 10, -4 }, { 53179, 10, -4 }, { 1732, 10, -3 }, { 80453, 10, -4 }, { 87356, 10, -4 }, { 1732, 10, -3 }, { 53179, 10, -4 }, { 77479, 10, -4 }, { 91648, 10, -4 }, { 89379, 10, -4 }, { 8091, 10, -3 }, { 3291, 10, -4 }, { 69379, 10, -4 }, { 96279, 10, -4 }, { 102479, 10, -4 }, { 96279, 10, -4 }, { 22233, 10, -4 }, { 48904, 10, -4 }, { 27265, 10, -4 }, { 53936, 10, -4 }, { 43117, 10, -4 }, { 66915, 10, -4 } }, y { { 42181, 10, -4 }, { 1486, 10, -3 }, { 115233, 10, -4 }, { 128893, 10, -4 }, { 111573, 10, -4 }, { 120233, 10, -4 }, { 135233, 10, -4 }, { 37181, 10, -4 }, { 49733, 10, -4 }, { 24133, 10, -4 }, { 40228, 10, -4 }, { 32181, 10, -4 }, { 27181, 10, -4 }, { 32181, 10, -4 }, { 1486, 10, -3 }, { 57176, 10, -4 }, { 23521, 10, -4 }, { 42181, 10, -4 }, { 23521, 10, -4 }, { 62, 10, -2 }, { 22181, 10, -4 }, { 40841, 10, -4 }, { 66682, 10, -4 }, { 37181, 10, -4 }, { 32181, 10, -4 }, { 23521, 10, -4 }, { 27181, 10, -4 }, { 40841, 10, -4 }, { 62, 10, -2 }, { 74124, 10, -4 }, { 68744, 10, -4 }, { 8363, 10, -3 }, { 78249, 10, -4 }, { 85692, 10, -4 }, { 120233, 10, -4 }, { 125233, 10, -4 }, { 51012, 10, -4 }, { 2023, 10, -3 }, { 60096, 10, -4 }, { 52297, 10, -4 }, { 18151, 10, -4 }, { 48381, 10, -4 }, { 4079, 10, -4 }, { 94, 10, -4 }, { 15981, 10, -4 }, { 4621, 10, -3 }, { 32181, 10, -4 }, { 2042, 10, -3 }, { 2889, 10, -3 }, { 2662, 10, -3 }, { 24081, 10, -4 }, { 4621, 10, -3 }, { 0, 10, 0 }, { 62, 10, -2 }, { 124, 10, -2 }, { 72846, 10, -4 }, { 64129, 10, -4 }, { 88244, 10, -4 }, { 79528, 10, -4 }, { 91585, 10, -4 }, { 123333, 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, aromatic }, aid1 { 8, 8, 8, 10, 10, 11, 13, 14, 14, 15, 17, 18, 19, 21, 22, 23, 23, 24, 25, 30, 31, 32, 33 }, aid2 { 11, 13, 18, 12, 13, 12, 21, 17, 22, 26, 19, 24, 25, 27, 28, 30, 31, 27, 28, 32, 33, 34, 34 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 584, 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 7 }, { 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 '00000371E07B31804400000000000000000000000001600000003C60 8000000000005801F400001F06100800000C0AC5DF34BFB99FCC1A08A80336F76C0082802D311F B009D8B83876988868E2E19B91D42008688002E8C8271080800E00000080000000000000010000 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-benzyl-6-chloro-2-(3-sec-butylsulfanylphenyl)imidazo[1,2 -a]pyridin-3-amine;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 "2-[3-(butan-2-ylthio)phenyl]-6-chloro-N-(phenylmethyl)-3-i midazo[1,2-a]pyridinamine;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-benzyl-2-(3-butan-2-ylsulfanylphenyl)-6-chloroimi dazo[1,2-a]pyridin-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-benzyl-2-(3-butan-2-ylsulfanylphenyl)-6-chloroimidazo[1, 2-a]pyridin-3-amine;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 "2-(3-butan-2-ylsulfanylphenyl)-6-chloranyl-N-(phenylmethyl )imidazo[1,2-a]pyridin-3-amine;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 "benzyl-[6-chloro-2-[3-(sec-butylthio)phenyl]imidazo[1,2-a] pyridin-3-yl]amine;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/C24H24ClN3S.C2HF3O2/c1-3-17(2)29-21-11-7-10-19(14 -21)23-24(26-15-18-8-5-4-6-9-18)28-16-20(25)12-13-22(28)27-23;3-2(4,5)1(6)7/h4 -14,16-17,26H,3,15H2,1-2H3;(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 "WMCKMENDPBDPOX-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 "535.1308104" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H25ClF3N3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "536.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C)SC1=CC=CC(=C1)C2=C(N3C=C(C=CC3=N2)Cl)NCC4=CC=CC=C4.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 "CCC(C)SC1=CC=CC(=C1)C2=C(N3C=C(C=CC3=N2)Cl)NCC4=CC=CC=C4.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 "535.1308104" } }, count { heavy-atom 36, 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 2, tautomers -1 } } }