PC-Compounds ::= { { id { id cid 56851709 }, 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 }, element { cl, cl, cl, s, s, s, o, o, o, o, o, n, n, n, n, 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 }, charge { { aid 12, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 4, 5, 5, 6, 7, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 22, 23, 23, 24, 26, 27, 27, 28, 28, 29, 30, 31, 32, 32, 33 }, aid2 { 29, 30, 31, 7, 8, 9, 22, 25, 26, 25, 12, 21, 24, 16, 17, 20, 14, 18, 19, 21, 45, 23, 24, 25, 18, 34, 35, 19, 36, 37, 38, 39, 40, 41, 42, 43, 44, 23, 46, 47, 48, 49, 50, 26, 27, 28, 51, 29, 30, 31, 32, 33, 33, 52, 53 }, order { single, single, single, single, double, double, single, single, single, double, 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, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, double, single, single } }, stereo { planar { left 26, ltop 5, lbottom 24, right 27, rtop 28, rbottom 51, parity same, type planar } }, 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 }, conformers { { x { { 2, 10, 0 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 111768, 10, -4 }, { 55116, 10, -4 }, { 71753, 10, -4 }, { 112813, 10, -4 }, { 121713, 10, -4 }, { 101823, 10, -4 }, { 76698, 10, -4 }, { 39595, 10, -4 }, { 104723, 10, -4 }, { 84833, 10, -4 }, { 74888, 10, -4 }, { 56808, 10, -4 }, { 98845, 10, -4 }, { 100656, 10, -4 }, { 889, 10, -2 }, { 9071, 10, -3 }, { 113859, 10, -4 }, { 7082, 10, -3 }, { 110723, 10, -4 }, { 60875, 10, -4 }, { 47026, 10, -4 }, { 61808, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 104418, 10, -4 }, { 97136, 10, -4 }, { 100223, 10, -4 }, { 106672, 10, -4 }, { 89333, 10, -4 }, { 82884, 10, -4 }, { 85138, 10, -4 }, { 92419, 10, -4 }, { 111337, 10, -4 }, { 119523, 10, -4 }, { 11638, 10, -3 }, { 71243, 10, -4 }, { 116889, 10, -4 }, { 110075, 10, -4 }, { 104557, 10, -4 }, { 61307, 10, -4 }, { 54859, 10, -4 }, { 31951, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 } }, y { { -27622, 10, -4 }, { -27622, 10, -4 }, { -47622, 10, -4 }, { 37677, 10, -4 }, { -1669, 10, -3 }, { -10304, 10, -4 }, { 27732, 10, -4 }, { 38722, 10, -4 }, { 36632, 10, -4 }, { 1493, 10, -4 }, { 4014, 10, -4 }, { 21854, 10, -4 }, { 19764, 10, -4 }, { 18718, 10, -4 }, { -598, 10, -4 }, { 29944, 10, -4 }, { 12719, 10, -4 }, { 28899, 10, -4 }, { 11673, 10, -4 }, { 17787, 10, -4 }, { 9583, 10, -4 }, { 47622, 10, -4 }, { 8537, 10, -4 }, { -2677, 10, -4 }, { -9258, 10, -4 }, { -12622, 10, -4 }, { -17622, 10, -4 }, { -27622, 10, -4 }, { -32622, 10, -4 }, { -32622, 10, -4 }, { -42622, 10, -4 }, { -42622, 10, -4 }, { -47622, 10, -4 }, { 32662, 10, -4 }, { 35904, 10, -4 }, { 6534, 10, -4 }, { 11219, 10, -4 }, { 35084, 10, -4 }, { 30399, 10, -4 }, { 8955, 10, -4 }, { 5713, 10, -4 }, { 12123, 10, -4 }, { 15265, 10, -4 }, { 23451, 10, -4 }, { 23734, 10, -4 }, { 4827, 10, -3 }, { 53788, 10, -4 }, { 46974, 10, -4 }, { 14722, 10, -4 }, { 10037, 10, -4 }, { -14522, 10, -4 }, { -45722, 10, -4 }, { -53822, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 28, 28, 29, 30, 31, 32 }, aid2 { 29, 30, 31, 32, 33, 33 } } } } } }, charge 1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.02.08" }, 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 { 937, 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 8 }, { 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 6 }, { 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 '00000371E07BB8006600000000000000000000000001600000003C40 00000000000000010000001E061C0000000C02C1D824B2008372000A8C02215210708200006005 183AAA408802C80860228112309020002096008889870080000E00001020008100040000204001 020008000000000000'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 "[1-methyl-4-[[2-[(5Z)-4-oxo-2-thioxo-5-[(2,3,6-trichloroph enyl)methylene]thiazolidin-3-yl]acetyl]amino]piperazin-1-ium-1-yl] methanesulfonate" }, { 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 "methanesulfonic acid [1-methyl-4-[[1-oxo-2-[(5Z)-4-oxo-2-sulfanylidene-5-[(2,3,6-trichlorophenyl)m ethylidene]-3-thiazolidinyl]ethyl]amino]-1-piperazin-1-iumyl] ester" }, { 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 "[1-methyl-4-[[2-[(5Z)-4-oxo-2-sulfanylidene-5-[(2,3 ,6-trichlorophenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]piperazin-1- ium-1-yl] methanesulfonate" }, { 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 "[1-methyl-4-[[2-[(5Z)-4-oxo-2-sulfanylidene-5-[(2,3,6-tric hlorophenyl)methylidene]-1,3-thiazolidin-3-yl]acetyl]amino]piperazin-1-ium-1-y l] methanesulfonate" }, { 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 "[1-methyl-4-[2-[(5Z)-4-oxidanylidene-2-sulfanylidene-5-[[2 ,3,6-tris(chloranyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]ethanoylamino]pip erazin-1-ium-1-yl] methanesulfonate" }, { 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 "methanesulfonic acid [4-[[2-[(5Z)-4-keto-2-thioxo-5-(2,3,6-trichlorobenzylidene)thiazolidin-3-yl]a cetyl]amino]-1-methyl-piperazin-1-ium-1-yl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H19Cl3N4O5S3/c1-25(30-33(2,28)29)7-5-23(6-8-25 )22-15(26)10-24-17(27)14(32-18(24)31)9-11-12(19)3-4-13(20)16(11)21/h3-4,9H,5-8 ,10H2,1-2H3/p+1/b14-9-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OLBPVYTZLAHKEC-ZROIWOOFSA-O" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 39, 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 "572.966141" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H20Cl3N4O5S3+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "574.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C[N+]1(CCN(CC1)NC(=O)CN2C(=O)C(=CC3=C(C=CC(=C3Cl)Cl)Cl)SC2 =S)OS(=O)(=O)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[N+]1(CCN(CC1)NC(=O)CN2C(=O)/C(=C/C3=C(C=CC(=C3Cl)Cl)Cl)/ SC2=S)OS(=O)(=O)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 { 162, 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 "572.966141" } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }