PC-Compounds ::= { { id { id cid 23850013 }, 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, s, o, o, o, n, n, 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, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 16, 17, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24 }, aid2 { 11, 17, 19, 8, 13, 18, 20, 18, 15, 19, 37, 19, 21, 38, 9, 10, 14, 11, 25, 26, 16, 27, 28, 12, 13, 15, 29, 30, 31, 32, 33, 17, 34, 35, 36, 18, 22, 39, 40, 23, 41, 42, 43, 44, 45, 24, 46, 47, 48 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 3, top 9, bottom 10, below 14, 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 }, conformers { { x { { 61783, 10, -4 }, { 48426, 10, -4 }, { 35, 10, -1 }, { 82619, 10, -4 }, { 82619, 10, -4 }, { 64889, 10, -4 }, { 61318, 10, -4 }, { 35, 10, -1 }, { 4366, 10, -3 }, { 25, 10, -1 }, { 5232, 10, -3 }, { 5232, 10, -3 }, { 4366, 10, -3 }, { 3, 10, 0 }, { 61783, 10, -4 }, { 2, 10, 0 }, { 67619, 10, -4 }, { 77619, 10, -4 }, { 58211, 10, -4 }, { 92619, 10, -4 }, { 54639, 10, -4 }, { 97619, 10, -4 }, { 57746, 10, -4 }, { 51067, 10, -4 }, { 39675, 10, -4 }, { 47646, 10, -4 }, { 19174, 10, -4 }, { 26077, 10, -4 }, { 47646, 10, -4 }, { 39675, 10, -4 }, { 24631, 10, -4 }, { 269, 10, -2 }, { 35369, 10, -4 }, { 25369, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 70956, 10, -4 }, { 67384, 10, -4 }, { 98445, 10, -4 }, { 91542, 10, -4 }, { 4917, 10, -3 }, { 50813, 10, -4 }, { 92249, 10, -4 }, { 100719, 10, -4 }, { 102988, 10, -4 }, { 63812, 10, -4 }, { 52993, 10, -4 }, { 45, 10, -1 } }, y { { -28833, 10, -4 }, { 2148, 10, -4 }, { -15786, 10, -4 }, { -29446, 10, -4 }, { -12126, 10, -4 }, { -3233, 10, -4 }, { 13715, 10, -4 }, { -25786, 10, -4 }, { -30786, 10, -4 }, { -25786, 10, -4 }, { -25786, 10, -4 }, { -15786, 10, -4 }, { -10786, 10, -4 }, { -34446, 10, -4 }, { -12738, 10, -4 }, { -17126, 10, -4 }, { -20786, 10, -4 }, { -20786, 10, -4 }, { 421, 10, -3 }, { -29446, 10, -4 }, { 21158, 10, -4 }, { -38106, 10, -4 }, { 30663, 10, -4 }, { 38106, 10, -4 }, { -35535, 10, -4 }, { -35535, 10, -4 }, { -27906, 10, -4 }, { -31892, 10, -4 }, { -6036, 10, -4 }, { -6036, 10, -4 }, { -31346, 10, -4 }, { -39815, 10, -4 }, { -37546, 10, -4 }, { -14026, 10, -4 }, { -11756, 10, -4 }, { -20226, 10, -4 }, { -1955, 10, -4 }, { 14994, 10, -4 }, { -27325, 10, -4 }, { -2334, 10, -3 }, { 24078, 10, -4 }, { 16279, 10, -4 }, { -41206, 10, -4 }, { -43476, 10, -4 }, { -35006, 10, -4 }, { 31942, 10, -4 }, { 43999, 10, -4 }, { 36828, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic }, aid1 { 1, 1, 8, 11, 12, 15 }, aid2 { 11, 17, 14, 12, 15, 17 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 489, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B30006000000000000000000000000001200000002400 00000000000048018000001E04100000000C4CE1D80603C982C004088C0224D248008300802508 19088895084CC888263AE0B59886118C6ED00368E96798FCFB8E00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl 3-(allylcarbamothioylamino)-6-ethyl-6-methyl-4,7-dihydrothieno[3,2-c]pyran-2- carboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-ethyl-6-methyl-3-[[(prop-2-enylamino)-sulfanylidenemethy l]amino]-4,7-dihydrothieno[3,2-c]pyran-2-carboxylic acid ethyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl 6-ethyl-6-methyl-3-(prop-2-enylcarbamothioylamino)-4,7-dihydrothieno[3,2-c]py ran-2-carboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl 6-ethyl-6-methyl-3-(prop-2-enylcarbamothioylamino)-4,7-dihydrothieno[3,2-c]py ran-2-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl 6-ethyl-6-methyl-3-(prop-2-enylcarbamothioylamino)-4,7-dihydrothieno[3,2-c]py ran-2-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-(allylthiocarbamoylamino)-6-ethyl-6-methyl-4,7-dihydroth ieno[3,2-c]pyran-2-carboxylic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C17H24N2O3S2/c1-5-8-18-16(23)19-13-11-10-22-17(4, 6-2)9-12(11)24-14(13)15(20)21-7-3/h5H,1,6-10H2,2-4H3,(H2,18,19,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "CEIVZIOJPBDWPN-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 38, 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 "368.12283498" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H24N2O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "368.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC1(CC2=C(CO1)C(=C(S2)C(=O)OCC)NC(=S)NCC=C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC1(CC2=C(CO1)C(=C(S2)C(=O)OCC)NC(=S)NCC=C)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 12, 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 "368.12283498" } }, count { heavy-atom 24, 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 1, tautomers -1 } } }