PC-Compounds ::= { { id { id cid 7694069 }, 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 }, element { s, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 15, 15, 16, 17, 19, 19, 19, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 20, 21, 14, 18, 8, 9, 14, 12, 13, 15, 18, 19, 20, 16, 20, 10, 26, 27, 11, 28, 29, 11, 30, 31, 32, 33, 14, 34, 35, 16, 18, 17, 22, 17, 23, 21, 36, 37, 38, 39, 24, 40, 25, 41, 25, 42, 43 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, 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 }, conformers { { x { { 94398, 10, -4 }, { 4898, 10, -3 }, { 61047, 10, -4 }, { 36089, 10, -4 }, { 62337, 10, -4 }, { 78368, 10, -4 }, { 87028, 10, -4 }, { 32006, 10, -4 }, { 28669, 10, -4 }, { 22062, 10, -4 }, { 2, 10, 0 }, { 52552, 10, -4 }, { 69708, 10, -4 }, { 45874, 10, -4 }, { 66388, 10, -4 }, { 78368, 10, -4 }, { 76276, 10, -4 }, { 69708, 10, -4 }, { 8046, 10, -3 }, { 87028, 10, -4 }, { 90347, 10, -4 }, { 62023, 10, -4 }, { 82483, 10, -4 }, { 68038, 10, -4 }, { 78336, 10, -4 }, { 37899, 10, -4 }, { 30706, 10, -4 }, { 25033, 10, -4 }, { 33284, 10, -4 }, { 22052, 10, -4 }, { 15895, 10, -4 }, { 141, 10, -2 }, { 17488, 10, -4 }, { 54865, 10, -4 }, { 47289, 10, -4 }, { 80469, 10, -4 }, { 74295, 10, -4 }, { 96243, 10, -4 }, { 8906, 10, -3 }, { 5585, 10, -3 }, { 88642, 10, -4 }, { 65489, 10, -4 }, { 81996, 10, -4 } }, y { { 2058, 10, -3 }, { -17648, 10, -4 }, { 18909, 10, -4 }, { -608, 10, -3 }, { -2762, 10, -4 }, { 18909, 10, -4 }, { 3909, 10, -4 }, { 3048, 10, -4 }, { -12784, 10, -4 }, { 1986, 10, -4 }, { -7799, 10, -4 }, { -699, 10, -4 }, { 3909, 10, -4 }, { -8142, 10, -4 }, { -11839, 10, -4 }, { -1091, 10, -4 }, { -10809, 10, -4 }, { 13909, 10, -4 }, { 28627, 10, -4 }, { 13909, 10, -4 }, { 29658, 10, -4 }, { -21229, 10, -4 }, { -19096, 10, -4 }, { -29658, 10, -4 }, { -28584, 10, -4 }, { 4974, 10, -4 }, { 911, 10, -3 }, { -17807, 10, -4 }, { -16925, 10, -4 }, { 8186, 10, -4 }, { 2623, 10, -4 }, { -5894, 10, -4 }, { -13468, 10, -4 }, { 5053, 10, -4 }, { 2577, 10, -4 }, { 34827, 10, -4 }, { 29288, 10, -4 }, { 31576, 10, -4 }, { 35723, 10, -4 }, { -218, 10, -2 }, { -18382, 10, -4 }, { -3531, 10, -3 }, { -3359, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 7, 13, 13, 15, 15, 16, 17, 22, 23, 24 }, aid2 { 13, 15, 18, 20, 16, 20, 16, 18, 17, 22, 17, 23, 24, 25, 25 } } } } } }, 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 { 618, 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 4 }, { 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 2 }, { 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 '00000371E07BB000400000000000000000000000000162C580003040 0000000000005801F000001E04000000000C08C5DE04B1C0F30C1008A803257274008290216712 3009D821B874D80860FAC0DDF1942588608600C8C9471889809E00000000000200000000000000 040000000000000000'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 "8-(2-oxo-2-pyrrolidin-1-yl-ethyl)-14-thia-8,11,16-triazate tracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one" }, { 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 "8-[2-oxo-2-(1-pyrrolidinyl)ethyl]-14-thia-8,11,16-triazate tracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one" }, { 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 "8-(2-oxo-2-pyrrolidin-1-ylethyl)-14-thia-8,11,16-triazatet racyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen -10-one" }, { 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 "8-(2-oxo-2-pyrrolidin-1-ylethyl)-14-thia-8,11,16-triazatet racyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one" }, { 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 "8-(2-oxidanylidene-2-pyrrolidin-1-yl-ethyl)-14-thia-8,11,1 6-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one" }, { 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 "8-(2-keto-2-pyrrolidino-ethyl)-14-thia-8,11,16-triazatetra cyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,15-pentaen-10-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H18N4O2S/c23-14(20-7-3-4-8-20)11-22-13-6-2-1-5 -12(13)15-16(22)17(24)21-9-10-25-18(21)19-15/h1-2,5-6H,3-4,7-11H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "KCFDEHUJFJKLQS-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 { 21, 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 "354.11504700" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H18N4O2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "354.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCN(C1)C(=O)CN2C3=CC=CC=C3C4=C2C(=O)N5CCSC5=N4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCN(C1)C(=O)CN2C3=CC=CC=C3C4=C2C(=O)N5CCSC5=N4" }, { 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 { 832, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "354.11504700" } }, count { heavy-atom 25, 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 } } }