PC-Compounds ::= { { id { id cid 9824345 }, 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 }, element { s, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 16, 18, 8, 26, 24, 25, 9, 10, 15, 19, 24, 25, 26, 27, 27, 11, 32, 33, 12, 34, 35, 13, 36, 37, 14, 38, 39, 14, 40, 41, 42, 43, 16, 44, 45, 17, 20, 46, 20, 26, 21, 47, 48, 49, 27, 50, 51, 23, 24, 28, 25, 29, 30, 52, 31, 53, 31, 54, 55 }, order { single, single, single, single, double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { 101097, 10, -4 }, { 93007, 10, -4 }, { 49889, 10, -4 }, { 49889, 10, -4 }, { 12348, 10, -3 }, { 52619, 10, -4 }, { 83497, 10, -4 }, { 83497, 10, -4 }, { 129597, 10, -4 }, { 12585, 10, -3 }, { 139596, 10, -4 }, { 134924, 10, -4 }, { 145947, 10, -4 }, { 143868, 10, -4 }, { 113698, 10, -4 }, { 110608, 10, -4 }, { 116486, 10, -4 }, { 101097, 10, -4 }, { 62619, 10, -4 }, { 110608, 10, -4 }, { 67619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 46783, 10, -4 }, { 93007, 10, -4 }, { 77619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 123971, 10, -4 }, { 130886, 10, -4 }, { 124561, 10, -4 }, { 119651, 10, -4 }, { 138126, 10, -4 }, { 145141, 10, -4 }, { 138862, 10, -4 }, { 131131, 10, -4 }, { 14974, 10, -3 }, { 151572, 10, -4 }, { 150067, 10, -4 }, { 145338, 10, -4 }, { 113482, 10, -4 }, { 107558, 10, -4 }, { 122686, 10, -4 }, { 68445, 10, -4 }, { 61542, 10, -4 }, { 112524, 10, -4 }, { 61793, 10, -4 }, { 68695, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 586, 10, -4 }, { -25292, 10, -4 }, { 5921, 10, -4 }, { -29184, 10, -4 }, { 15266, 10, -4 }, { -11632, 10, -4 }, { -12202, 10, -4 }, { -28382, 10, -4 }, { 7355, 10, -4 }, { 24981, 10, -4 }, { 7205, 10, -4 }, { 29184, 10, -4 }, { 1493, 10, -3 }, { 24711, 10, -4 }, { 13187, 10, -4 }, { 3676, 10, -4 }, { -4414, 10, -4 }, { -9414, 10, -4 }, { -11632, 10, -4 }, { -12504, 10, -4 }, { -20292, 10, -4 }, { -6632, 10, -4 }, { -16632, 10, -4 }, { -3584, 10, -4 }, { -19679, 10, -4 }, { -15292, 10, -4 }, { -20292, 10, -4 }, { -1632, 10, -4 }, { -21632, 10, -4 }, { -6632, 10, -4 }, { -16632, 10, -4 }, { 4749, 10, -4 }, { 1291, 10, -4 }, { 31045, 10, -4 }, { 25073, 10, -4 }, { 1182, 10, -4 }, { 4432, 10, -4 }, { 33973, 10, -4 }, { 34089, 10, -4 }, { 10025, 10, -4 }, { 17536, 10, -4 }, { 24618, 10, -4 }, { 30734, 10, -4 }, { 19383, 10, -4 }, { 1405, 10, -3 }, { -4414, 10, -4 }, { -9511, 10, -4 }, { -5526, 10, -4 }, { -18401, 10, -4 }, { -22412, 10, -4 }, { -26398, 10, -4 }, { 4568, 10, -4 }, { -27832, 10, -4 }, { -3532, 10, -4 }, { -19732, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 7, 7, 8, 16, 17, 18, 22, 22, 23, 28, 29, 30 }, aid2 { 16, 18, 8, 26, 26, 27, 27, 17, 20, 20, 23, 28, 29, 30, 31, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 633, 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 "2021.10.14" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07BB000400000000000000000000000000162C480003000 0000058000005801F000001E04040000000C00C1DB04311187181008AD02237236008380892408 B0698839380CD8882EB2A0DD1184310864C723A889879DC8808E80000000001000000000000000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[2-[5-[5-(azepan-1-ylmethyl)-2-thienyl]-1,2,4-oxadiazol- 3-yl]ethyl]isoindoline-1,3-dione" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[2-[5-[5-(1-azepanylmethyl)-2-thiophenyl]-1,2,4-oxadiazo l-3-yl]ethyl]isoindole-1,3-dione" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[2-[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiaz ol-3-yl]ethyl]isoindole-1,3-dione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[2-[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiaz ol-3-yl]ethyl]isoindole-1,3-dione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[2-[5-[5-(azepan-1-ylmethyl)thiophen-2-yl]-1,2,4-oxadiaz ol-3-yl]ethyl]isoindole-1,3-dione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[2-[5-[5-(azepan-1-ylmethyl)-2-thienyl]-1,2,4-oxadiazol- 3-yl]ethyl]isoindoline-1,3-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H24N4O3S/c28-22-17-7-3-4-8-18(17)23(29)27(22)1 4-11-20-24-21(30-25-20)19-10-9-16(31-19)15-26-12-5-1-2-6-13-26/h3-4,7-10H,1-2, 5-6,11-15H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "QUKKMGJVXHURCY-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 36, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "436.15691181" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H24N4O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "436.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCCN(CC1)CC2=CC=C(S2)C3=NC(=NO3)CCN4C(=O)C5=CC=CC=C5C4=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCCN(CC1)CC2=CC=C(S2)C3=NC(=NO3)CCN4C(=O)C5=CC=CC=C5C4=O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 108, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "436.15691181" } }, count { heavy-atom 31, 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 1, tautomers -1 } } }