PC-Compounds ::= { { id { id cid 56603525 }, 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, 67, 68, 69 }, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 23, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 29, 29, 29, 30, 31, 32, 32, 32, 33, 34, 34, 34, 35 }, aid2 { 18, 24, 35, 35, 35, 28, 34, 36, 69, 36, 14, 22, 27, 14, 17, 49, 16, 22, 31, 33, 13, 15, 37, 38, 18, 39, 40, 16, 21, 41, 42, 20, 19, 43, 44, 47, 48, 23, 45, 46, 25, 26, 29, 50, 51, 31, 32, 52, 53, 25, 28, 54, 30, 55, 33, 56, 30, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 36 }, order { single, single, 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, double, 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, double, single, single, 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, 67, 68, 69 }, conformers { { x { { 119325, 10, -4 }, { 0, 10, 0 }, { 366, 10, -3 }, { 1366, 10, -3 }, { 129325, 10, -4 }, { 25981, 10, -4 }, { 1732, 10, -3 }, { 74027, 10, -4 }, { 86596, 10, -4 }, { 83489, 10, -4 }, { 56707, 10, -4 }, { 114325, 10, -4 }, { 119325, 10, -4 }, { 83489, 10, -4 }, { 119325, 10, -4 }, { 89326, 10, -4 }, { 79918, 10, -4 }, { 114325, 10, -4 }, { 83024, 10, -4 }, { 99326, 10, -4 }, { 114325, 10, -4 }, { 74027, 10, -4 }, { 76346, 10, -4 }, { 114325, 10, -4 }, { 104325, 10, -4 }, { 104325, 10, -4 }, { 65367, 10, -4 }, { 119325, 10, -4 }, { 119325, 10, -4 }, { 114325, 10, -4 }, { 65367, 10, -4 }, { 79452, 10, -4 }, { 56707, 10, -4 }, { 134325, 10, -4 }, { 866, 10, -3 }, { 1732, 10, -3 }, { 109576, 10, -4 }, { 109576, 10, -4 }, { 124075, 10, -4 }, { 124075, 10, -4 }, { 124075, 10, -4 }, { 124075, 10, -4 }, { 74448, 10, -4 }, { 76092, 10, -4 }, { 88493, 10, -4 }, { 8685, 10, -3 }, { 109576, 10, -4 }, { 109576, 10, -4 }, { 92663, 10, -4 }, { 109576, 10, -4 }, { 109576, 10, -4 }, { 70876, 10, -4 }, { 7252, 10, -3 }, { 101225, 10, -4 }, { 101225, 10, -4 }, { 65367, 10, -4 }, { 113956, 10, -4 }, { 122425, 10, -4 }, { 124695, 10, -4 }, { 117425, 10, -4 }, { 65367, 10, -4 }, { 85346, 10, -4 }, { 81378, 10, -4 }, { 73559, 10, -4 }, { 51337, 10, -4 }, { 139695, 10, -4 }, { 137425, 10, -4 }, { 128956, 10, -4 }, { 3135, 10, -3 } }, y { { 57331, 10, -4 }, { 57827, 10, -4 }, { 71487, 10, -4 }, { 54167, 10, -4 }, { 74651, 10, -4 }, { 62827, 10, -4 }, { 77827, 10, -4 }, { 79651, 10, -4 }, { 92204, 10, -4 }, { 66604, 10, -4 }, { 69651, 10, -4 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 82699, 10, -4 }, { 2269, 10, -3 }, { 74651, 10, -4 }, { 99647, 10, -4 }, { 48671, 10, -4 }, { 109152, 10, -4 }, { 74651, 10, -4 }, { 1403, 10, -3 }, { 69651, 10, -4 }, { 116595, 10, -4 }, { 65991, 10, -4 }, { 65991, 10, -4 }, { 83312, 10, -4 }, { 84651, 10, -4 }, { 74651, 10, -4 }, { 5369, 10, -4 }, { 83312, 10, -4 }, { 64651, 10, -4 }, { 1261, 10, -2 }, { 79651, 10, -4 }, { 83312, 10, -4 }, { 62827, 10, -4 }, { 67827, 10, -4 }, { 35335, 10, -4 }, { 27365, 10, -4 }, { 36025, 10, -4 }, { 43996, 10, -4 }, { 18705, 10, -4 }, { 26675, 10, -4 }, { 102567, 10, -4 }, { 94768, 10, -4 }, { 106232, 10, -4 }, { 114031, 10, -4 }, { 52656, 10, -4 }, { 44685, 10, -4 }, { 93482, 10, -4 }, { 18015, 10, -4 }, { 10044, 10, -4 }, { 119515, 10, -4 }, { 111716, 10, -4 }, { 60622, 10, -4 }, { 88681, 10, -4 }, { 90851, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 88681, 10, -4 }, { 58451, 10, -4 }, { 124174, 10, -4 }, { 131994, 10, -4 }, { 128026, 10, -4 }, { 82751, 10, -4 }, { 80212, 10, -4 }, { 88681, 10, -4 }, { 86412, 10, -4 }, { 65927, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 8, 10, 10, 11, 11, 14, 20, 20, 22, 24, 24, 26, 27, 28 }, aid2 { 14, 22, 27, 16, 22, 31, 33, 16, 25, 26, 31, 25, 28, 30, 33, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.02.08" }, 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 { 538, 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 12 }, { 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 '00000371F07BB1804000000000000000000000000001600000003C40 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-(3-hexylsulfanyl-4-methoxy-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 "N-butyl-2-[3-(hexylthio)-4-methoxyphenyl]-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 "N-butyl-2-(3-hexylsulfanyl-4-methoxyphenyl)imidazo[ 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 "N-butyl-2-(3-hexylsulfanyl-4-methoxyphenyl)imidazo[1,2-a]p yrazin-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 "N-butyl-2-(3-hexylsulfanyl-4-methoxy-phenyl)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-[3-(hexylthio)-4-methoxy-phenyl]imidazo[1,2-a]pyr azin-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/C23H32N4OS.C2HF3O2/c1-4-6-8-9-15-29-20-16-18(10-1 1-19(20)28-3)22-23(25-12-7-5-2)27-14-13-24-17-21(27)26-22;3-2(4,5)1(6)7/h10-11 ,13-14,16-17,25H,4-9,12,15H2,1-3H3;(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 "DRKDLFXVQLJSLX-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 "526.22254659" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H33F3N4O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "526.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCCSC1=C(C=CC(=C1)C2=C(N3C=CN=CC3=N2)NCCCC)OC.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=C(C=CC(=C1)C2=C(N3C=CN=CC3=N2)NCCCC)OC.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 "526.22254659" } }, count { heavy-atom 36, 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 } } }