PC-Compounds ::= { { id { id cid 91525 }, 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 }, element { s, s, na, o, o, o, o, o, 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, 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 3, value 1 }, { aid 5, value -1 }, { aid 8, value -1 }, { aid 12, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 4, 4, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 34, 35, 36, 36, 36, 37, 37, 37, 38, 38, 38, 39, 39, 39 }, aid2 { 5, 6, 7, 18, 8, 9, 10, 24, 17, 52, 30, 36, 37, 31, 38, 39, 14, 15, 17, 16, 22, 19, 20, 21, 23, 18, 21, 26, 27, 28, 29, 40, 25, 41, 24, 42, 25, 43, 32, 44, 33, 45, 34, 46, 35, 47, 32, 33, 34, 35, 48, 49, 50, 51, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, order { single, double, double, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, double, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { 45981, 10, -4 }, { 98602, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 50981, 10, -4 }, { 40981, 10, -4 }, { 107243, 10, -4 }, { 93569, 10, -4 }, { 103636, 10, -4 }, { 2866, 10, -3 }, { 97942, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80901, 10, -4 }, { 80901, 10, -4 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 63301, 10, -4 }, { 80829, 10, -4 }, { 80829, 10, -4 }, { 95319, 10, -4 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 80622, 10, -4 }, { 66592, 10, -4 }, { 31951, 10, -4 }, { 45981, 10, -4 }, { 94651, 10, -4 }, { 80622, 10, -4 }, { 40611, 10, -4 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 91742, 10, -4 }, { 97942, 10, -4 }, { 104142, 10, -4 }, { 109703, 10, -4 }, { 111972, 10, -4 }, { 103503, 10, -4 } }, y { { 225, 10, -2 }, { 22742, 10, -4 }, { 375, 10, -2 }, { 25, 10, -2 }, { 275, 10, -2 }, { 3116, 10, -3 }, { 1384, 10, -3 }, { 27775, 10, -4 }, { 31382, 10, -4 }, { 14101, 10, -4 }, { -275, 10, -2 }, { -275, 10, -2 }, { 25, 10, -2 }, { 75, 10, -2 }, { -75, 10, -2 }, { 175, 10, -2 }, { 75, 10, -2 }, { 175, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { 225, 10, -2 }, { 2153, 10, -4 }, { 22847, 10, -4 }, { 17708, 10, -4 }, { 7292, 10, -4 }, { -75, 10, -2 }, { -225, 10, -2 }, { -75, 10, -2 }, { -225, 10, -2 }, { -225, 10, -2 }, { -225, 10, -2 }, { -125, 10, -2 }, { -275, 10, -2 }, { -125, 10, -2 }, { -275, 10, -2 }, { -375, 10, -2 }, { -225, 10, -2 }, { -375, 10, -2 }, { -225, 10, -2 }, { 287, 10, -2 }, { -4046, 10, -4 }, { 29046, 10, -4 }, { 4171, 10, -4 }, { -13, 10, -2 }, { -256, 10, -2 }, { -13, 10, -2 }, { -256, 10, -2 }, { -94, 10, -2 }, { -337, 10, -2 }, { -94, 10, -2 }, { -337, 10, -2 }, { 56, 10, -2 }, { -375, 10, -2 }, { -437, 10, -2 }, { -375, 10, -2 }, { -17131, 10, -4 }, { -194, 10, -2 }, { -27869, 10, -4 }, { -375, 10, -2 }, { -437, 10, -2 }, { -375, 10, -2 }, { -27869, 10, -4 }, { -194, 10, -2 }, { -17131, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 13, 14, 14, 16, 16, 17, 18, 19, 19, 22, 23, 24, 26, 27, 30, 30 }, aid2 { 14, 17, 16, 22, 21, 23, 18, 21, 26, 27, 25, 24, 25, 32, 33, 32, 33 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 114, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07B38206000000000000000000000000000000000003060 C1000000000000C15400001E04000800000C0C81D80432C7C3000202A00324624470C200402122 0008881A1C6C98082622C2919384700864C01148D80790C0F00EB8000380001820007000070000 304000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "sodium;4-[[4-(dimethylamino)phenyl]-(4-dimethyliminiocyclo hexa-2,5-dien-1-ylidene)methyl]-3-hydroxy-naphthalene-2,7-disulfonate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "sodium;4-[[4-(dimethylamino)phenyl]-(4-dimethyliminio-1-cy clohexa-2,5-dienylidene)methyl]-3-hydroxynaphthalene-2,7-disulfonate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "sodium;4-[[4-(dimethylamino)phenyl]-(4-dimethylazaniumylid enecyclohexa-2,5-dien-1-ylidene)methyl]-3-hydroxynaphthalene-2,7-disulfonate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "sodium;4-[[4-(dimethylamino)phenyl]-(4-dimethylazaniumylid enecyclohexa-2,5-dien-1-ylidene)methyl]-3-hydroxynaphthalene-2,7-disulfonate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "sodium;4-[[4-(dimethylamino)phenyl]-(4-dimethylazaniumylid enecyclohexa-2,5-dien-1-ylidene)methyl]-3-oxidanyl-naphthalene-2,7-disulfonate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "sodium;4-[[4-(dimethylamino)phenyl]-(4-dimethyliminiocyclo hexa-2,5-dien-1-ylidene)methyl]-3-hydroxy-naphthalene-2,7-disulfonate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C27H26N2O7S2.Na/c1-28(2)20-9-5-17(6-10-20)25(18-7 -11-21(12-8-18)29(3)4)26-23-14-13-22(37(31,32)33)15-19(23)16-24(27(26)30)38(34 ,35)36;/h5-16H,1-4H3,(H2,31,32,33,34,35,36);/q;+1/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "WDPIZEKLJKBSOZ-UHFFFAOYSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "576.10008777" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C27H25N2NaO7S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "576.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=C4C=CC(=CC4= CC(=C3O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=C4C=CC(=CC4= CC(=C3O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 158, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "576.10008777" } }, count { heavy-atom 39, 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 } } }