PC-Compounds ::= { { id { id cid 58538937 }, 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, 60, 61, 62, 63, 64, 65 }, 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, 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 } }, 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, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 24, 25, 26, 27, 27, 29, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 23, 28, 18, 26, 8, 10, 14, 17, 18, 54, 20, 24, 26, 28, 65, 9, 13, 34, 11, 35, 36, 12, 37, 38, 12, 39, 40, 41, 42, 16, 43, 44, 15, 45, 46, 17, 47, 48, 49, 50, 51, 52, 53, 19, 21, 22, 21, 23, 55, 25, 56, 25, 27, 57, 58, 59, 28, 29, 30, 31, 60, 32, 61, 33, 62, 33, 63, 64 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, 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, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 4, top 9, bottom 13, below 34, 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { 11598, 10, -3 }, { 80718, 10, -4 }, { 133301, 10, -4 }, { 37359, 10, -4 }, { 72, 10, -1 }, { 11598, 10, -3 }, { 133301, 10, -4 }, { 3732, 10, -3 }, { 28641, 10, -4 }, { 28718, 10, -4 }, { 2, 10, 0 }, { 20038, 10, -4 }, { 45961, 10, -4 }, { 46038, 10, -4 }, { 54679, 10, -4 }, { 45923, 10, -4 }, { 63359, 10, -4 }, { 80679, 10, -4 }, { 8932, 10, -3 }, { 10732, 10, -3 }, { 98381, 10, -4 }, { 8932, 10, -3 }, { 10732, 10, -3 }, { 11598, 10, -3 }, { 98381, 10, -4 }, { 124641, 10, -4 }, { 124641, 10, -4 }, { 124641, 10, -4 }, { 133301, 10, -4 }, { 124641, 10, -4 }, { 141961, 10, -4 }, { 133301, 10, -4 }, { 141961, 10, -4 }, { 42702, 10, -4 }, { 32608, 10, -4 }, { 24637, 10, -4 }, { 24751, 10, -4 }, { 32722, 10, -4 }, { 17857, 10, -4 }, { 13898, 10, -4 }, { 13929, 10, -4 }, { 1794, 10, -3 }, { 48104, 10, -4 }, { 52063, 10, -4 }, { 42071, 10, -4 }, { 50042, 10, -4 }, { 58646, 10, -4 }, { 50676, 10, -4 }, { 52123, 10, -4 }, { 45899, 10, -4 }, { 39723, 10, -4 }, { 59392, 10, -4 }, { 67362, 10, -4 }, { 71976, 10, -4 }, { 98452, 10, -4 }, { 83963, 10, -4 }, { 109875, 10, -4 }, { 11386, 10, -3 }, { 98452, 10, -4 }, { 133301, 10, -4 }, { 119271, 10, -4 }, { 147331, 10, -4 }, { 133301, 10, -4 }, { 147331, 10, -4 }, { 133301, 10, -4 } }, y { { 20188, 10, -4 }, { -10054, 10, -4 }, { 188, 10, -4 }, { 4779, 10, -4 }, { 4913, 10, -4 }, { 188, 10, -4 }, { 20188, 10, -4 }, { 14779, 10, -4 }, { 19746, 10, -4 }, { -254, 10, -4 }, { 14712, 10, -4 }, { 4712, 10, -4 }, { 19812, 10, -4 }, { -187, 10, -4 }, { 4846, 10, -4 }, { 29812, 10, -4 }, { -121, 10, -4 }, { -54, 10, -4 }, { 4979, 10, -4 }, { 5188, 10, -4 }, { -159, 10, -4 }, { 15396, 10, -4 }, { 15188, 10, -4 }, { -9812, 10, -4 }, { 20534, 10, -4 }, { 5188, 10, -4 }, { -14812, 10, -4 }, { 15188, 10, -4 }, { -9812, 10, -4 }, { -24812, 10, -4 }, { -14812, 10, -4 }, { -29812, 10, -4 }, { -24812, 10, -4 }, { 117, 10, -2 }, { 2451, 10, -3 }, { 2448, 10, -3 }, { -5019, 10, -4 }, { -4988, 10, -4 }, { 2053, 10, -3 }, { 13612, 10, -4 }, { 5766, 10, -4 }, { -1122, 10, -4 }, { 13995, 10, -4 }, { 20913, 10, -4 }, { -4952, 10, -4 }, { -4921, 10, -4 }, { 9611, 10, -4 }, { 958, 10, -3 }, { 29836, 10, -4 }, { 36012, 10, -4 }, { 29788, 10, -4 }, { -4885, 10, -4 }, { -4855, 10, -4 }, { 11113, 10, -4 }, { -6359, 10, -4 }, { 18516, 10, -4 }, { -8736, 10, -4 }, { -15638, 10, -4 }, { 26734, 10, -4 }, { -3612, 10, -4 }, { -27912, 10, -4 }, { -11712, 10, -4 }, { -36012, 10, -4 }, { -27912, 10, -4 }, { 26388, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 8, 19, 19, 20, 20, 22, 23, 26, 27, 27, 29, 30, 31, 32 }, aid2 { 23, 28, 20, 26, 13, 21, 22, 21, 23, 25, 25, 28, 29, 30, 31, 32, 33, 33 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 696, 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 5 }, { 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 2 }, { 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 8 }, { 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 '00000371F07BB0004000000000000000000000000000000000003C78 81000000000000B14000001E04100000000C28C1D80432C183C00008A80225725000820200250A 1008889D0864C8082032E0D591842108609600E8C9871C88008E10000040000001002000008000 000200000000000000'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 "4-benzyl-N-[3-(2-ethyl-1-piperidyl)propyl]-2-imino-3-oxo-1 ,4-benzothiazine-6-carboxamide" }, { 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 "N-[3-(2-ethyl-1-piperidinyl)propyl]-2-imino-3-oxo-4-(pheny lmethyl)-1,4-benzothiazine-6-carboxamide" }, { 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 "4-benzyl-N-[3-(2-ethylpiperidin-1-yl)propyl]-2-imin o-3-oxo-1,4-benzothiazine-6-carboxamide" }, { 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 "4-benzyl-N-[3-(2-ethylpiperidin-1-yl)propyl]-2-imino-3-oxo -1,4-benzothiazine-6-carboxamide" }, { 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 "2-azanylidene-N-[3-(2-ethylpiperidin-1-yl)propyl]-3-oxidan ylidene-4-(phenylmethyl)-1,4-benzothiazine-6-carboxamide" }, { 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 "4-benzyl-N-[3-(2-ethylpiperidino)propyl]-2-imino-3-keto-1, 4-benzothiazine-6-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H32N4O2S/c1-2-21-11-6-7-15-29(21)16-8-14-28-25 (31)20-12-13-23-22(17-20)30(26(32)24(27)33-23)18-19-9-4-3-5-10-19/h3-5,9-10,12 -13,17,21,27H,2,6-8,11,14-16,18H2,1H3,(H,28,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CPMQVKHRKXYPMD-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 48, 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 "464.22459745" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H32N4O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "464.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1CCCCN1CCCNC(=O)C2=CC3=C(C=C2)SC(=N)C(=O)N3CC4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1CCCCN1CCCNC(=O)C2=CC3=C(C=C2)SC(=N)C(=O)N3CC4=CC=CC=C4" }, { 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 { 102, 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 "464.22459745" } }, count { heavy-atom 33, 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 } } }