PC-Compounds ::= { { id { id cid 54331060 }, 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 }, element { s, s, o, o, 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, 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 }, charge { { aid 6, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 21, 21, 22, 22, 23, 24, 24, 24, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 34, 34, 35 }, aid2 { 19, 23, 20, 25, 33, 62, 33, 19, 21, 24, 20, 22, 26, 8, 9, 10, 36, 11, 37, 38, 12, 39, 40, 15, 16, 13, 41, 42, 14, 43, 44, 15, 17, 16, 18, 45, 46, 19, 47, 20, 48, 23, 27, 25, 29, 28, 33, 49, 50, 30, 51, 52, 53, 31, 54, 32, 55, 34, 56, 35, 57, 32, 58, 59, 35, 60, 61 }, order { single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 10, below 36, parity any, type tetrahedral }, planar { left 14, ltop 12, lbottom 16, right 18, rtop 20, rbottom 48, parity any, type planar }, planar { left 17, ltop 13, lbottom 47, right 19, rtop 1, rbottom 5, parity any, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 49718, 10, -4 }, { 129772, 10, -4 }, { 28041, 10, -4 }, { 2266, 10, -3 }, { 41671, 10, -4 }, { 121779, 10, -4 }, { 8539, 10, -3 }, { 7673, 10, -3 }, { 94329, 10, -4 }, { 8539, 10, -3 }, { 68069, 10, -4 }, { 10339, 10, -3 }, { 68069, 10, -4 }, { 10339, 10, -3 }, { 7673, 10, -3 }, { 94329, 10, -4 }, { 59409, 10, -4 }, { 112031, 10, -4 }, { 50749, 10, -4 }, { 12071, 10, -3 }, { 35, 10, -1 }, { 131505, 10, -4 }, { 4, 10, 0 }, { 39609, 10, -4 }, { 136472, 10, -4 }, { 114362, 10, -4 }, { 25, 10, -1 }, { 35, 10, -1 }, { 136538, 10, -4 }, { 146472, 10, -4 }, { 2, 10, 0 }, { 25, 10, -1 }, { 30104, 10, -4 }, { 146538, 10, -4 }, { 151505, 10, -4 }, { 85342, 10, -4 }, { 80715, 10, -4 }, { 72744, 10, -4 }, { 98265, 10, -4 }, { 90283, 10, -4 }, { 65949, 10, -4 }, { 61963, 10, -4 }, { 109498, 10, -4 }, { 10548, 10, -3 }, { 7673, 10, -3 }, { 94258, 10, -4 }, { 59409, 10, -4 }, { 112007, 10, -4 }, { 40482, 10, -4 }, { 45805, 10, -4 }, { 11852, 10, -3 }, { 109763, 10, -4 }, { 110203, 10, -4 }, { 219, 10, -2 }, { 381, 10, -2 }, { 133459, 10, -4 }, { 149551, 10, -4 }, { 138, 10, -2 }, { 219, 10, -2 }, { 149659, 10, -4 }, { 157705, 10, -4 }, { 22148, 10, -4 } }, y { { 13894, 10, -4 }, { -354, 10, -4 }, { -22721, 10, -4 }, { -6257, 10, -4 }, { -44, 10, -4 }, { 13616, 10, -4 }, { 14007, 10, -4 }, { 19007, 10, -4 }, { 19354, 10, -4 }, { 4007, 10, -4 }, { 14007, 10, -4 }, { 14215, 10, -4 }, { 4007, 10, -4 }, { 3799, 10, -4 }, { -993, 10, -4 }, { -1339, 10, -4 }, { -993, 10, -4 }, { -1234, 10, -4 }, { 4007, 10, -4 }, { 3732, 10, -4 }, { 7326, 10, -4 }, { 1567, 10, -3 }, { 15986, 10, -4 }, { -9829, 10, -4 }, { 6991, 10, -4 }, { 20323, 10, -4 }, { 7326, 10, -4 }, { 24647, 10, -4 }, { 24311, 10, -4 }, { 6952, 10, -4 }, { 15986, 10, -4 }, { 24647, 10, -4 }, { -12936, 10, -4 }, { 24272, 10, -4 }, { 15593, 10, -4 }, { 20207, 10, -4 }, { 23757, 10, -4 }, { 23757, 10, -4 }, { 24144, 10, -4 }, { 24052, 10, -4 }, { 19833, 10, -4 }, { 12931, 10, -4 }, { 13154, 10, -4 }, { 20052, 10, -4 }, { -7193, 10, -4 }, { -7539, 10, -4 }, { -7193, 10, -4 }, { -7434, 10, -4 }, { -15967, 10, -4 }, { -10035, 10, -4 }, { 24921, 10, -4 }, { 24481, 10, -4 }, { 15724, 10, -4 }, { 1957, 10, -4 }, { 30016, 10, -4 }, { 29692, 10, -4 }, { 1571, 10, -4 }, { 15986, 10, -4 }, { 30016, 10, -4 }, { 2963, 10, -3 }, { 15569, 10, -4 }, { -24647, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, crossed, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 6, 6, 7, 14, 17, 21, 21, 22, 22, 23, 25, 27, 28, 29, 30, 31, 34 }, aid2 { 20, 25, 20, 22, 8, 18, 19, 23, 27, 25, 29, 28, 30, 31, 32, 34, 35, 32, 35 } } } } } }, charge 1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, 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 { 97, 10, 1 } }, { 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 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 4 }, { 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 '00000371E07B3000600000000000000000000000000162C000003060 8100000000005881F400001E04000800000D08C1D60432C9B30C1208AC0324F24C0083F0A0610A 3848D83CB864980A20A2E091B1842008608000F8C8071080800E00000000000001000000000000 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 "2-[2-[[7-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylene] -4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylene]-1,3-benzothiazol-3-yl]aceti c acid" }, { 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 "2-[2-[[7-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methyliden e]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-1,3-benzothiazol-3-yl]a cetic acid" }, { 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 "2-[2-[[7-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methyliden e]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-1,3-benzo thiazol-3-yl]acetic acid" }, { 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 "2-[2-[[7-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methyliden e]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-1,3-benzothiazol-3-yl]a cetic acid" }, { 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-[2-[[7-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methyliden e]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-1,3-benzothiazol-3-yl]e thanoic acid" }, { 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 "2-[2-[[7-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylene] -4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylene]-1,3-benzothiazol-3-yl]aceti c acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C29H26N2O2S2/c1-30-23-6-2-4-8-25(23)34-27(30)16-1 9-10-12-21-13-11-20(15-22(21)14-19)17-28-31(18-29(32)33)24-7-3-5-9-26(24)35-28 /h2-9,14-17,21H,10-13,18H2,1H3/p+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SYJNFRVMOVRJOG-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 { 68, 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 "499.15139546" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C29H27N2O2S2+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "499.7" }, { 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=C(SC2=CC=CC=C21)C=C3CCC4CCC(=CC4=C3)C=C5N(C6=CC=CC= C6S5)CC(=O)O" }, { 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=C(SC2=CC=CC=C21)C=C3CCC4CCC(=CC4=C3)C=C5N(C6=CC=CC= C6S5)CC(=O)O" }, { 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 { 98, 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 "499.15139546" } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 1, tautomers -1 } } }