PC-Compound ::= { id { id cid 4094635 }, 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 }, element { s, o, 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, 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 }, charge { { aid 3, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 14, 15, 24, 6, 7, 10, 28, 12, 13, 14, 14, 16, 45, 8, 31, 32, 9, 29, 30, 9, 33, 34, 35, 36, 11, 37, 38, 12, 39, 40, 41, 42, 15, 43, 44, 17, 18, 19, 23, 46, 20, 25, 21, 26, 22, 47, 22, 48, 27, 24, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { 55491, 10, -4 }, { 47401, 10, -4 }, { 29511, 10, -4 }, { 46831, 10, -4 }, { 38171, 10, -4 }, { 39511, 10, -4 }, { 2642, 10, -3 }, { 42601, 10, -4 }, { 34511, 10, -4 }, { 29511, 10, -4 }, { 38171, 10, -4 }, { 38171, 10, -4 }, { 55491, 10, -4 }, { 46831, 10, -4 }, { 55491, 10, -4 }, { 38171, 10, -4 }, { 63582, 10, -4 }, { 29511, 10, -4 }, { 46831, 10, -4 }, { 29511, 10, -4 }, { 46831, 10, -4 }, { 38171, 10, -4 }, { 60491, 10, -4 }, { 50491, 10, -4 }, { 2085, 10, -3 }, { 55491, 10, -4 }, { 38171, 10, -4 }, { 2, 10, 0 }, { 2332, 10, -3 }, { 20756, 10, -4 }, { 38862, 10, -4 }, { 45575, 10, -4 }, { 48265, 10, -4 }, { 45701, 10, -4 }, { 38659, 10, -4 }, { 30362, 10, -4 }, { 23405, 10, -4 }, { 2739, 10, -3 }, { 44277, 10, -4 }, { 40291, 10, -4 }, { 32065, 10, -4 }, { 3605, 10, -3 }, { 57612, 10, -4 }, { 61597, 10, -4 }, { 32802, 10, -4 }, { 69478, 10, -4 }, { 24141, 10, -4 }, { 522, 10, -2 }, { 64136, 10, -4 }, { 46847, 10, -4 }, { 2395, 10, -3 }, { 15481, 10, -4 }, { 1775, 10, -3 }, { 58591, 10, -4 }, { 60861, 10, -4 }, { 52391, 10, -4 }, { 31971, 10, -4 }, { 38171, 10, -4 }, { 44371, 10, -4 } }, y { { -10194, 10, -4 }, { 25684, 10, -4 }, { 34806, 10, -4 }, { 4806, 10, -4 }, { -10194, 10, -4 }, { 34806, 10, -4 }, { 44316, 10, -4 }, { 44316, 10, -4 }, { 50194, 10, -4 }, { 24806, 10, -4 }, { 19806, 10, -4 }, { 9806, 10, -4 }, { 9806, 10, -4 }, { -5194, 10, -4 }, { 19806, 10, -4 }, { -20194, 10, -4 }, { 25684, 10, -4 }, { -25194, 10, -4 }, { -25194, 10, -4 }, { -35194, 10, -4 }, { -35194, 10, -4 }, { -40194, 10, -4 }, { 35194, 10, -4 }, { 35194, 10, -4 }, { -20194, 10, -4 }, { -20194, 10, -4 }, { -50194, 10, -4 }, { 31716, 10, -4 }, { 49686, 10, -4 }, { 41795, 10, -4 }, { 2864, 10, -3 }, { 33517, 10, -4 }, { 41795, 10, -4 }, { 49686, 10, -4 }, { 54802, 10, -4 }, { 54802, 10, -4 }, { 25882, 10, -4 }, { 1898, 10, -3 }, { 18729, 10, -4 }, { 25632, 10, -4 }, { 10882, 10, -4 }, { 398, 10, -3 }, { 398, 10, -3 }, { 10882, 10, -4 }, { -7094, 10, -4 }, { 23768, 10, -4 }, { -38294, 10, -4 }, { -38294, 10, -4 }, { 4021, 10, -3 }, { 4021, 10, -3 }, { -14825, 10, -4 }, { -17094, 10, -4 }, { -25564, 10, -4 }, { -25564, 10, -4 }, { -17094, 10, -4 }, { -14825, 10, -4 }, { -50194, 10, -4 }, { -56394, 10, -4 }, { -50194, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 15, 16, 16, 17, 18, 19, 20, 21, 23 }, aid2 { 15, 24, 17, 18, 19, 23, 20, 21, 22, 22, 24 } } } } } }, charge 1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 457, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371F07B2000400000000000000000000000000162400000300000 00000000000001C000001E04100000000C0CE1980633C483C004408C02AC52C000820800252009 0888818E4CC88E2632C4F5BB873928ECD013D8E9A79891420E0800020000020000100004000004 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "1-(2-furylmethyl)-1-(3-pyrrolidin-1-ium-1-ylpropyl)-3-(2,4,6 -trimethylphenyl)thiourea" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "1-(2-furanylmethyl)-1-[3-(1-pyrrolidin-1-iumyl)propyl]-3-(2, 4,6-trimethylphenyl)thiourea" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "1-(furan-2-ylmethyl)-1-(3-pyrrolidin-1-ium-1-ylpropyl)-3-(2, 4,6-trimethylphenyl)thiourea" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "1-(furan-2-ylmethyl)-1-(3-pyrrolidin-1-ium-1-ylpropyl)-3-(2, 4,6-trimethylphenyl)thiourea" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "1-(2-furfuryl)-3-mesityl-1-(3-pyrrolidin-1-ium-1-ylpropyl)th iourea" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C22H31N3OS/c1-17-14-18(2)21(19(3)15-17)23-22(27)25( 16-20-8-6-13-26-20)12-7-11-24-9-4-5-10-24/h6,8,13-15H,4-5,7,9-12,16H2,1-3H3,(H ,23,27)/p+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "QUDFBDJKOMAFQO-UHFFFAOYSA-O" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 43, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 386226609, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C22H32N3OS+" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 38657398, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC1=CC(=C(C(=C1)C)NC(=S)N(CCC[NH+]2CCCC2)CC3=CC=CO3)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC1=CC(=C(C(=C1)C)NC(=S)N(CCC[NH+]2CCCC2)CC3=CC=CO3)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 649, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 386226609, 10, -6 } } }, count { heavy-atom 27, 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 2 } }