PC-Compounds ::= { { id { id cid 53313127 }, 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 }, element { s, f, f, f, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 32, 32, 32, 33 }, aid2 { 18, 21, 33, 33, 33, 25, 32, 34, 63, 34, 12, 17, 24, 12, 14, 39, 13, 17, 27, 31, 13, 16, 15, 35, 36, 19, 37, 38, 20, 23, 27, 22, 28, 40, 29, 41, 42, 21, 43, 25, 30, 44, 45, 26, 46, 31, 47, 26, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 34 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 18, above 1, top 22, bottom 28, below 40, 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, 62, 63 }, conformers { { x { { 119325, 10, -4 }, { 0, 10, 0 }, { 366, 10, -3 }, { 1366, 10, -3 }, { 129325, 10, -4 }, { 25981, 10, -4 }, { 1732, 10, -3 }, { 74026, 10, -4 }, { 86595, 10, -4 }, { 83489, 10, -4 }, { 56706, 10, -4 }, { 83489, 10, -4 }, { 89325, 10, -4 }, { 79917, 10, -4 }, { 83024, 10, -4 }, { 99325, 10, -4 }, { 74026, 10, -4 }, { 114325, 10, -4 }, { 76345, 10, -4 }, { 104325, 10, -4 }, { 114325, 10, -4 }, { 119325, 10, -4 }, { 104325, 10, -4 }, { 65366, 10, -4 }, { 119325, 10, -4 }, { 114325, 10, -4 }, { 65366, 10, -4 }, { 104325, 10, -4 }, { 79452, 10, -4 }, { 114325, 10, -4 }, { 56706, 10, -4 }, { 134325, 10, -4 }, { 866, 10, -3 }, { 1732, 10, -3 }, { 74448, 10, -4 }, { 76091, 10, -4 }, { 88493, 10, -4 }, { 86849, 10, -4 }, { 92662, 10, -4 }, { 111225, 10, -4 }, { 70876, 10, -4 }, { 7252, 10, -3 }, { 101225, 10, -4 }, { 124074, 10, -4 }, { 124074, 10, -4 }, { 101225, 10, -4 }, { 65366, 10, -4 }, { 117425, 10, -4 }, { 65366, 10, -4 }, { 104325, 10, -4 }, { 98125, 10, -4 }, { 104325, 10, -4 }, { 85345, 10, -4 }, { 81378, 10, -4 }, { 73558, 10, -4 }, { 108955, 10, -4 }, { 111225, 10, -4 }, { 119694, 10, -4 }, { 51337, 10, -4 }, { 139694, 10, -4 }, { 137425, 10, -4 }, { 128955, 10, -4 }, { 3135, 10, -3 } }, y { { 3135, 10, -3 }, { 44836, 10, -4 }, { 58497, 10, -4 }, { 41176, 10, -4 }, { 48671, 10, -4 }, { 49836, 10, -4 }, { 64836, 10, -4 }, { 53671, 10, -4 }, { 66223, 10, -4 }, { 40623, 10, -4 }, { 43671, 10, -4 }, { 56718, 10, -4 }, { 48671, 10, -4 }, { 73666, 10, -4 }, { 83171, 10, -4 }, { 48671, 10, -4 }, { 43671, 10, -4 }, { 2269, 10, -3 }, { 90614, 10, -4 }, { 4001, 10, -3 }, { 4001, 10, -3 }, { 1403, 10, -3 }, { 57331, 10, -4 }, { 58671, 10, -4 }, { 48671, 10, -4 }, { 57331, 10, -4 }, { 38671, 10, -4 }, { 2269, 10, -3 }, { 10012, 10, -3 }, { 5369, 10, -4 }, { 53671, 10, -4 }, { 57331, 10, -4 }, { 49836, 10, -4 }, { 54836, 10, -4 }, { 76586, 10, -4 }, { 68787, 10, -4 }, { 80251, 10, -4 }, { 8805, 10, -3 }, { 67502, 10, -4 }, { 28059, 10, -4 }, { 93535, 10, -4 }, { 85735, 10, -4 }, { 34641, 10, -4 }, { 10044, 10, -4 }, { 18015, 10, -4 }, { 627, 10, -2 }, { 64871, 10, -4 }, { 627, 10, -2 }, { 32471, 10, -4 }, { 2889, 10, -3 }, { 2269, 10, -3 }, { 1649, 10, -3 }, { 98194, 10, -4 }, { 106013, 10, -4 }, { 102046, 10, -4 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 56771, 10, -4 }, { 54231, 10, -4 }, { 627, 10, -2 }, { 60431, 10, -4 }, { 52937, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 8, 10, 10, 11, 11, 12, 16, 16, 17, 18, 20, 21, 23, 24, 25 }, aid2 { 12, 17, 24, 13, 17, 27, 31, 13, 20, 23, 27, 28, 21, 25, 26, 31, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.06.29" }, 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 { 524, 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 10 }, { 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 9 }, { 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 '00000371E07BB1804000000000000000000000000001600000003C40 0000000000005801F000001F04100800000C0CC5DF16BFBF9FCC1E08A80336F76C0082882D313A B009D8BA3E7C988C6EE2E4B91B9430286CD013E8E82790D0830E20000080000020004000010000 004000000000000000'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-methoxy-3-sec-butylsulfanyl-phenyl)imidazo[1, 2-a]pyrazin-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)-4-methoxyphenyl]-N-butyl-3-imidazo[1 ,2-a]pyrazinamine;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 "2-(3-butan-2-ylsulfanyl-4-methoxyphenyl)-N-butylimi dazo[1,2-a]pyrazin-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 "2-(3-butan-2-ylsulfanyl-4-methoxyphenyl)-N-butylimidazo[1, 2-a]pyrazin-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-ylsulfanyl-4-methoxy-phenyl)-N-butyl-imidazo[ 1,2-a]pyrazin-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 "butyl-[2-[4-methoxy-3-(sec-butylthio)phenyl]imidazo[1,2-a] pyrazin-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/C21H28N4OS.C2HF3O2/c1-5-7-10-23-21-20(24-19-14-22 -11-12-25(19)21)16-8-9-17(26-4)18(13-16)27-15(3)6-2;3-2(4,5)1(6)7/h8-9,11-15,2 3H,5-7,10H2,1-4H3;(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 "RAPWVAGXHCMYTO-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 "498.19124646" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H29F3N4O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "498.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCNC1=C(N=C2N1C=CN=C2)C3=CC(=C(C=C3)OC)SC(C)CC.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 "CCCCNC1=C(N=C2N1C=CN=C2)C3=CC(=C(C=C3)OC)SC(C)CC.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 { 114, 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 "498.19124646" } }, count { heavy-atom 34, 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 } } }