PC-Compounds ::= { { id { id cid 40441327 }, 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 }, element { s, n, n, n, 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 }, charge { { aid 2, value 1 } } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 11, 5, 6, 9, 21, 7, 8, 11, 11, 13, 37, 7, 22, 23, 8, 24, 25, 26, 27, 28, 29, 10, 30, 31, 12, 32, 33, 34, 35, 36, 14, 38, 39, 15, 40, 41, 16, 17, 18, 42, 19, 43, 20, 44, 20, 45, 46 }, 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, 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 }, conformers { { x { { 2, 10, 0 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2366, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2366, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3176, 10, -3 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 18911, 10, -4 }, { 18911, 10, -4 }, { 3341, 10, -3 }, { 3341, 10, -3 }, { 18291, 10, -4 }, { 2056, 10, -3 }, { 2903, 10, -3 }, { 4269, 10, -3 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 45981, 10, -4 } }, y { { 799, 10, -3 }, { -2701, 10, -3 }, { -701, 10, -3 }, { 799, 10, -3 }, { -2201, 10, -3 }, { -2201, 10, -3 }, { -1201, 10, -3 }, { -1201, 10, -3 }, { -3567, 10, -3 }, { -4433, 10, -3 }, { 299, 10, -3 }, { -5299, 10, -3 }, { 1799, 10, -3 }, { 2299, 10, -3 }, { 3299, 10, -3 }, { 3799, 10, -3 }, { 3799, 10, -3 }, { 4799, 10, -3 }, { 4799, 10, -3 }, { 5299, 10, -3 }, { -32379, 10, -4 }, { -27836, 10, -4 }, { -20933, 10, -4 }, { -20933, 10, -4 }, { -27836, 10, -4 }, { -13086, 10, -4 }, { -6184, 10, -4 }, { -6184, 10, -4 }, { -13086, 10, -4 }, { -31685, 10, -4 }, { -39655, 10, -4 }, { -48315, 10, -4 }, { -40345, 10, -4 }, { -4989, 10, -3 }, { -5836, 10, -3 }, { -5609, 10, -3 }, { 489, 10, -3 }, { 23816, 10, -4 }, { 16914, 10, -4 }, { 17164, 10, -4 }, { 24067, 10, -4 }, { 3489, 10, -3 }, { 3489, 10, -3 }, { 5109, 10, -3 }, { 5109, 10, -3 }, { 5919, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 15, 16, 17, 18, 19 }, aid2 { 16, 17, 18, 19, 20, 20 } } } } } }, charge 1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, 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 { 281, 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 1 }, { 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 5 }, { 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 '00000371E07B00004000000000000000000000000000000000003C40 00000000000000010000001C04100000000C00C11804330083C000008402204200000200002000 090888800800888860228091119420002890028888071080800E00000000000000000000000000 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 "N-(2-phenylethyl)-4-propyl-piperazin-4-ium-1-carbothioamide" }, { 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 "N-(2-phenylethyl)-4-propyl-1-piperazin-4-iumcarbothioamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(2-phenylethyl)-4-propylpiperazin-4-ium-1-carboth ioamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(2-phenylethyl)-4-propylpiperazin-4-ium-1-carbothioamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(2-phenylethyl)-4-propyl-piperazin-4-ium-1-carbothioamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-phenethyl-4-propyl-piperazin-4-ium-1-carbothioamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C16H25N3S/c1-2-10-18-11-13-19(14-12-18)16(20)17-9 -8-15-6-4-3-5-7-15/h3-7H,2,8-14H2,1H3,(H,17,20)/p+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "PAUWBPKPTRENGF-UHFFFAOYSA-O" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 28, 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 "292.18474402" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C16H26N3S+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "292.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC[NH+]1CCN(CC1)C(=S)NCCC2=CC=CC=C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC[NH+]1CCN(CC1)C(=S)NCCC2=CC=CC=C2" }, { 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 { 518, 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 "292.18474402" } }, count { heavy-atom 20, 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 } } }