PC-Compounds ::= { { id { id cid 16806296 }, 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 }, element { cl, s, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 13, 13, 15, 15, 15, 17, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 47, 12, 14, 16, 17, 10, 11, 15, 14, 17, 37, 16, 38, 39, 9, 10, 28, 29, 12, 13, 30, 31, 12, 32, 33, 14, 16, 34, 35, 36, 18, 20, 22, 20, 21, 24, 40, 23, 25, 23, 41, 42, 26, 43, 27, 44, 27, 45, 46 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, double, double, 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, 44, 45, 46, 47 }, conformers { { x { { 46388, 10, -4 }, { 35088, 10, -4 }, { 32421, 10, -4 }, { 53439, 10, -4 }, { 10369, 10, -4 }, { 44778, 10, -4 }, { 15473, 10, -4 }, { 10369, 10, -4 }, { 20369, 10, -4 }, { 5369, 10, -4 }, { 20369, 10, -4 }, { 25369, 10, -4 }, { 2704, 10, -3 }, { 36118, 10, -4 }, { 5369, 10, -4 }, { 24978, 10, -4 }, { 53439, 10, -4 }, { 62099, 10, -4 }, { 79419, 10, -4 }, { 70759, 10, -4 }, { 79419, 10, -4 }, { 62099, 10, -4 }, { 70759, 10, -4 }, { 88359, 10, -4 }, { 88359, 10, -4 }, { 97419, 10, -4 }, { 97419, 10, -4 }, { 11446, 10, -4 }, { 4543, 10, -4 }, { 62, 10, -3 }, { 62, 10, -3 }, { 19293, 10, -4 }, { 26196, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 10739, 10, -4 }, { 44778, 10, -4 }, { 14194, 10, -4 }, { 10858, 10, -4 }, { 70759, 10, -4 }, { 5673, 10, -3 }, { 70759, 10, -4 }, { 88287, 10, -4 }, { 88287, 10, -4 }, { 102777, 10, -4 }, { 102777, 10, -4 }, { 56388, 10, -4 } }, y { { 0, 10, 0 }, { 49941, 10, -4 }, { 80343, 10, -4 }, { 49828, 10, -4 }, { 39189, 10, -4 }, { 64828, 10, -4 }, { 76771, 10, -4 }, { 56509, 10, -4 }, { 56509, 10, -4 }, { 47849, 10, -4 }, { 39189, 10, -4 }, { 47849, 10, -4 }, { 63879, 10, -4 }, { 59828, 10, -4 }, { 30528, 10, -4 }, { 73664, 10, -4 }, { 59828, 10, -4 }, { 64828, 10, -4 }, { 64828, 10, -4 }, { 59828, 10, -4 }, { 74828, 10, -4 }, { 74828, 10, -4 }, { 79828, 10, -4 }, { 59482, 10, -4 }, { 80175, 10, -4 }, { 6462, 10, -3 }, { 75036, 10, -4 }, { 62615, 10, -4 }, { 5863, 10, -3 }, { 51834, 10, -4 }, { 43864, 10, -4 }, { 33083, 10, -4 }, { 37068, 10, -4 }, { 33628, 10, -4 }, { 25159, 10, -4 }, { 27428, 10, -4 }, { 71028, 10, -4 }, { 82838, 10, -4 }, { 7263, 10, -3 }, { 53628, 10, -4 }, { 77928, 10, -4 }, { 86028, 10, -4 }, { 53282, 10, -4 }, { 86374, 10, -4 }, { 61499, 10, -4 }, { 78157, 10, -4 }, { 0, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 9, 9, 13, 18, 18, 19, 19, 19, 21, 21, 22, 24, 25, 26 }, aid2 { 12, 14, 12, 13, 14, 20, 22, 20, 21, 24, 23, 25, 23, 26, 27, 27 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 557, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { 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 3 }, { 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 '00000371E07B30004400000000000000000000000001200000003C60 80000000000058C1D400001E04100000000C00C1D8043281C3C000088C02215250008300806508 190888110844C808203AE0D591842188608400E8C9C71889C08EC0000200001000008000040000 200000000000000000'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 "6-methyl-2-(naphthalene-2-carbonylamino)-5,7-dihydro-4H-th ieno[2,3-c]pyridine-3-carboxamide;hydrochloride" }, { 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 "6-methyl-2-[[2-naphthalenyl(oxo)methyl]amino]-5,7-dihydro- 4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride" }, { 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 "6-methyl-2-(naphthalene-2-carbonylamino)-5,7-dihydro-4H -thieno[2,3-c]pyridine-3-carboxamide;hydrochloride" }, { 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 "6-methyl-2-(naphthalene-2-carbonylamino)-5,7-dihydro-4H-th ieno[2,3-c]pyridine-3-carboxamide;hydrochloride" }, { 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 "6-methyl-2-(naphthalen-2-ylcarbonylamino)-5,7-dihydro-4H-t hieno[2,3-c]pyridine-3-carboxamide;hydrochloride" }, { 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 "6-methyl-2-(2-naphthoylamino)-5,7-dihydro-4H-thieno[2,3-c] pyridine-3-carboxamide;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H19N3O2S.ClH/c1-23-9-8-15-16(11-23)26-20(17(15 )18(21)24)22-19(25)14-7-6-12-4-2-3-5-13(12)10-14;/h2-7,10H,8-9,11H2,1H3,(H2,21 ,24)(H,22,25);1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "AUZGCKOTNIYYQP-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "401.0964758" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H20ClN3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "401.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1CCC2=C(C1)SC(=C2C(=O)N)NC(=O)C3=CC4=CC=CC=C4C=C3.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1CCC2=C(C1)SC(=C2C(=O)N)NC(=O)C3=CC4=CC=CC=C4C=C3.Cl" }, { 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 { 104, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "401.0964758" } }, 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 2, tautomers -1 } } }