PC-Compounds ::= { { id { id cid 3342393 }, 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 }, element { 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, 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 }, charge { { aid 4, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 19, 20, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28 }, aid2 { 17, 22, 12, 19, 7, 8, 11, 29, 9, 10, 12, 15, 19, 20, 9, 30, 31, 10, 32, 33, 34, 35, 36, 37, 38, 39, 40, 13, 14, 16, 15, 41, 17, 18, 42, 18, 43, 21, 25, 44, 45, 22, 23, 24, 26, 46, 27, 47, 28, 48, 27, 49, 50, 51, 52 }, order { single, single, double, 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, double, single, single, single, double, double, single, single, single, single, single, single, single, single, double, double, single, 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, 47, 48, 49, 50, 51, 52 }, conformers { { x { { 90202, 10, -4 }, { 4964, 10, -3 }, { 99541, 10, -4 }, { 29758, 10, -4 }, { 44471, 10, -4 }, { 85202, 10, -4 }, { 2757, 10, -3 }, { 39302, 10, -4 }, { 34927, 10, -4 }, { 46659, 10, -4 }, { 2, 10, 0 }, { 51828, 10, -4 }, { 61372, 10, -4 }, { 69062, 10, -4 }, { 78967, 10, -4 }, { 6369, 10, -3 }, { 81192, 10, -4 }, { 73667, 10, -4 }, { 95202, 10, -4 }, { 80864, 10, -4 }, { 101437, 10, -4 }, { 99212, 10, -4 }, { 111342, 10, -4 }, { 106737, 10, -4 }, { 86497, 10, -4 }, { 119032, 10, -4 }, { 116714, 10, -4 }, { 82158, 10, -4 }, { 27908, 10, -4 }, { 24227, 10, -4 }, { 21848, 10, -4 }, { 36452, 10, -4 }, { 4423, 10, -3 }, { 37777, 10, -4 }, { 29999, 10, -4 }, { 50002, 10, -4 }, { 52381, 10, -4 }, { 18644, 10, -4 }, { 1395, 10, -3 }, { 21356, 10, -4 }, { 67753, 10, -4 }, { 59161, 10, -4 }, { 75116, 10, -4 }, { 76425, 10, -4 }, { 7583, 10, -3 }, { 112652, 10, -4 }, { 105288, 10, -4 }, { 9268, 10, -3 }, { 12495, 10, -3 }, { 121243, 10, -4 }, { 85651, 10, -4 }, { 75975, 10, -4 } }, y { { -1761, 10, -3 }, { 5418, 10, -4 }, { 13305, 10, -4 }, { -2466, 10, -3 }, { -11114, 10, -4 }, { 4296, 10, -4 }, { -14902, 10, -4 }, { -27645, 10, -4 }, { -8129, 10, -4 }, { -20871, 10, -4 }, { -26848, 10, -4 }, { -434, 10, -3 }, { -7325, 10, -4 }, { -299, 10, -4 }, { -3522, 10, -4 }, { -1748, 10, -3 }, { -13272, 10, -4 }, { -20473, 10, -4 }, { 4296, 10, -4 }, { 13306, 10, -4 }, { -3522, 10, -4 }, { -13272, 10, -4 }, { -299, 10, -4 }, { -20474, 10, -4 }, { 21568, 10, -4 }, { -7325, 10, -4 }, { -1748, 10, -3 }, { 30578, 10, -4 }, { -30578, 10, -4 }, { -9681, 10, -4 }, { -17289, 10, -4 }, { -33151, 10, -4 }, { -31407, 10, -4 }, { -2623, 10, -4 }, { -4366, 10, -4 }, { -26092, 10, -4 }, { -18485, 10, -4 }, { -20798, 10, -4 }, { -28204, 10, -4 }, { -32898, 10, -4 }, { 5761, 10, -4 }, { -21714, 10, -4 }, { -26502, 10, -4 }, { 17635, 10, -4 }, { 9687, 10, -4 }, { 5761, 10, -4 }, { -26502, 10, -4 }, { 21105, 10, -4 }, { -5475, 10, -4 }, { -21715, 10, -4 }, { 357, 10, -2 }, { 31041, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 13, 14, 15, 16, 17, 21, 21, 22, 23, 24, 26 }, aid2 { 14, 16, 15, 17, 18, 18, 22, 23, 24, 26, 27, 27 } } } } } }, charge 1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 605, 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 3 }, { 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 1 }, { 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 '00000371E07B30004000000000000000000000000000000000003C60 80000580000000014000001E04100000000C08C1D80432C183C00008880225525000820000250A 1008889D0864C8086032E09591942108609600E8C9871C88008E10000040000401002000008000 080200000000000000'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 "5-allyl-3-(4-methylpiperazin-4-ium-1-carbonyl)benzo[b][1,4 ]benzothiazepin-6-one" }, { 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 "3-[(4-methyl-1-piperazin-4-iumyl)-oxomethyl]-5-prop-2-enyl -6-benzo[b][1,4]benzothiazepinone" }, { 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 "3-(4-methylpiperazin-4-ium-1-carbonyl)-5-prop-2-enylbenzo[ b][1,4]benzothiazepin-6-one" }, { 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 "3-(4-methylpiperazin-4-ium-1-carbonyl)-5-prop-2-enylbenzo[ b][1,4]benzothiazepin-6-one" }, { 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 "3-(4-methylpiperazin-4-ium-1-yl)carbonyl-5-prop-2-enyl-ben zo[b][1,4]benzothiazepin-6-one" }, { 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 "5-allyl-3-(4-methylpiperazin-4-ium-1-carbonyl)benzo[b][1,4 ]benzothiazepin-6-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H23N3O2S/c1-3-10-25-18-15-16(21(26)24-13-11-23 (2)12-14-24)8-9-20(18)28-19-7-5-4-6-17(19)22(25)27/h3-9,15H,1,10-14H2,2H3/p+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WWDATGFAYIDQCQ-UHFFFAOYSA-O" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "394.15892319" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H24N3O2S+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "394.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C[NH+]1CCN(CC1)C(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3CC=C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C[NH+]1CCN(CC1)C(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3CC=C" }, { 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 { 704, 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 "394.15892319" } }, count { heavy-atom 28, 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 } } }