PC-Compounds ::= { { id { id cid 53495037 }, 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 }, element { s, 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, 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, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 13, 19, 19, 20, 7, 8, 11, 9, 10, 12, 6, 19, 20, 9, 27, 28, 10, 29, 30, 31, 32, 33, 34, 13, 35, 36, 14, 15, 37, 38, 16, 39, 17, 40, 18, 41, 18, 42, 43, 21, 22, 23, 24, 44, 25, 45, 26, 46, 26, 47, 48 }, order { single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 3732, 10, -3 }, { 47026, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 55116, 10, -4 }, { 61808, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 56808, 10, -4 }, { 60875, 10, -4 }, { 7082, 10, -3 }, { 54997, 10, -4 }, { 74888, 10, -4 }, { 59064, 10, -4 }, { 6901, 10, -3 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 74464, 10, -4 }, { 48831, 10, -4 }, { 81054, 10, -4 }, { 5542, 10, -3 }, { 71531, 10, -4 } }, y { { 15285, 10, -4 }, { 3023, 10, -3 }, { -9715, 10, -4 }, { -29715, 10, -4 }, { 16217, 10, -4 }, { 23649, 10, -4 }, { -14715, 10, -4 }, { -14715, 10, -4 }, { -24715, 10, -4 }, { -24715, 10, -4 }, { 285, 10, -4 }, { -39715, 10, -4 }, { 5285, 10, -4 }, { -44715, 10, -4 }, { -44715, 10, -4 }, { -54715, 10, -4 }, { -54715, 10, -4 }, { -59715, 10, -4 }, { 20285, 10, -4 }, { 32309, 10, -4 }, { 41444, 10, -4 }, { 4249, 10, -3 }, { 49535, 10, -4 }, { 51625, 10, -4 }, { 5867, 10, -3 }, { 59715, 10, -4 }, { -15792, 10, -4 }, { -8889, 10, -4 }, { -8889, 10, -4 }, { -15792, 10, -4 }, { -30541, 10, -4 }, { -23639, 10, -4 }, { -23639, 10, -4 }, { -30541, 10, -4 }, { 6111, 10, -4 }, { -792, 10, -4 }, { -541, 10, -4 }, { 6361, 10, -4 }, { -41615, 10, -4 }, { -41615, 10, -4 }, { -57815, 10, -4 }, { -57815, 10, -4 }, { -65915, 10, -4 }, { 37474, 10, -4 }, { 48886, 10, -4 }, { 52273, 10, -4 }, { 63686, 10, -4 }, { 65379, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 5, 5, 6, 12, 12, 14, 15, 16, 17, 21, 21, 22, 23, 24, 25 }, aid2 { 19, 20, 6, 19, 20, 14, 15, 16, 17, 18, 18, 22, 23, 24, 25, 26, 26 } } } } } }, 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 { 407, 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 6 }, { 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 0 }, { 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 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 "2021.05.07" }, value binary '00000371E07BA0004000000000000000000000000001600000003C60 8000000000000001D000001E04080000000C08C5DA04B0C083000448AA02257250009200006D02 101A8821286CD80866B2C0B5999C310864C801C8E98798C8208E00000000000000000000000000 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 "2-phenyl-5-[2-(4-phenylpiperazin-1-yl)ethylsulfanyl]-1,3,4 -oxadiazole" }, { 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-phenyl-5-[2-(4-phenyl-1-piperazinyl)ethylthio]-1,3,4-oxa diazole" }, { 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-phenyl-5-[2-(4-phenylpiperazin-1-yl)ethylsulfanyl]-1,3,4 -oxadiazole" }, { 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-phenyl-5-[2-(4-phenylpiperazin-1-yl)ethylsulfanyl]-1,3,4 -oxadiazole" }, { 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-phenyl-5-[2-(4-phenylpiperazin-1-yl)ethylsulfanyl]-1,3,4 -oxadiazole" }, { 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 "2-phenyl-5-[2-(4-phenylpiperazino)ethylthio]-1,3,4-oxadiaz ole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H22N4OS/c1-3-7-17(8-4-1)19-21-22-20(25-19)26-1 6-15-23-11-13-24(14-12-23)18-9-5-2-6-10-18/h1-10H,11-16H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PLUOEMNSEKWLTF-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 39, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "366.15143251" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H22N4OS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "366.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCN1CCSC2=NN=C(O2)C3=CC=CC=C3)C4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCN1CCSC2=NN=C(O2)C3=CC=CC=C3)C4=CC=CC=C4" }, { 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 { 707, 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 "366.15143251" } }, count { heavy-atom 26, 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 } } }