PC-Compounds ::= { { id { id cid 4469 }, 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, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116 }, element { s, s, s, s, s, s, s, s, na, na, na, na, na, na, na, na, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, 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, 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 9, value 1 }, { aid 10, value 1 }, { aid 11, value 1 }, { aid 12, value 1 }, { aid 13, value 1 }, { aid 14, value 1 }, { aid 15, value 1 }, { aid 16, value 1 }, { aid 21, value -1 }, { aid 22, value -1 }, { aid 23, value -1 }, { aid 24, value -1 }, { aid 34, value -1 }, { aid 35, value -1 }, { aid 36, value -1 }, { aid 37, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 25, 46, 46, 46, 47, 47, 47, 48, 48, 48, 49, 49, 49, 50, 50, 50, 51, 51, 51, 52, 52, 52, 53, 53, 53, 54, 54, 54, 55, 55, 55, 56, 56, 57, 57, 58, 58, 59, 59, 60, 60, 61, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 76, 76, 77, 77, 78, 78, 79, 79, 80, 81, 82, 83, 84, 84, 85, 85, 86, 86, 87, 87, 88, 89, 90, 91 }, aid2 { 21, 26, 27, 62, 22, 28, 29, 63, 23, 30, 31, 64, 24, 32, 33, 65, 34, 38, 39, 76, 35, 40, 41, 77, 36, 42, 43, 78, 37, 44, 45, 79, 21, 22, 23, 24, 34, 35, 36, 37, 72, 73, 74, 75, 92, 58, 72, 99, 59, 73, 100, 60, 74, 101, 61, 75, 102, 56, 92, 107, 57, 92, 108, 66, 68, 72, 67, 69, 73, 66, 70, 74, 67, 71, 75, 68, 70, 69, 71, 62, 84, 63, 85, 64, 86, 65, 87, 80, 81, 82, 83, 93, 94, 95, 96, 97, 98, 80, 88, 81, 89, 82, 90, 83, 91, 103, 104, 105, 106, 88, 109, 89, 110, 90, 111, 91, 112, 113, 114, 115, 116 }, order { single, double, double, single, single, double, double, single, single, double, double, single, single, double, double, single, single, double, double, single, single, double, double, single, single, double, double, single, single, double, double, single, ionic, ionic, ionic, ionic, ionic, ionic, ionic, ionic, double, double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, 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, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116 }, conformers { { x { { 115263, 10, -4 }, { 45981, 10, -4 }, { 184545, 10, -4 }, { 63301, 10, -4 }, { 132583, 10, -4 }, { 2866, 10, -3 }, { 201865, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 3732, 10, -3 }, { 193205, 10, -4 }, { 45981, 10, -4 }, { 141244, 10, -4 }, { 2, 10, 0 }, { 210526, 10, -4 }, { 71962, 10, -4 }, { 149904, 10, -4 }, { 71962, 10, -4 }, { 158564, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 45981, 10, -4 }, { 184545, 10, -4 }, { 54641, 10, -4 }, { 115263, 10, -4 }, { 110263, 10, -4 }, { 120263, 10, -4 }, { 35981, 10, -4 }, { 55981, 10, -4 }, { 194545, 10, -4 }, { 174545, 10, -4 }, { 58301, 10, -4 }, { 68301, 10, -4 }, { 132583, 10, -4 }, { 2, 10, 0 }, { 210526, 10, -4 }, { 80622, 10, -4 }, { 142583, 10, -4 }, { 122583, 10, -4 }, { 3366, 10, -3 }, { 2366, 10, -3 }, { 196865, 10, -4 }, { 206865, 10, -4 }, { 70622, 10, -4 }, { 90622, 10, -4 }, { 132583, 10, -4 }, { 63301, 10, -4 }, { 167224, 10, -4 }, { 80622, 10, -4 }, { 123923, 10, -4 }, { 106603, 10, -4 }, { 141244, 10, -4 }, { 80622, 10, -4 }, { 149904, 10, -4 }, { 89282, 10, -4 }, { 132583, 10, -4 }, { 97942, 10, -4 }, { 132583, 10, -4 }, { 54641, 10, -4 }, { 175885, 10, -4 }, { 80622, 10, -4 }, { 123923, 10, -4 }, { 45981, 10, -4 }, { 184545, 10, -4 }, { 71962, 10, -4 }, { 149904, 10, -4 }, { 80622, 10, -4 }, { 132583, 10, -4 }, { 89282, 10, -4 }, { 141244, 10, -4 }, { 97942, 10, -4 }, { 141244, 10, -4 }, { 71962, 10, -4 }, { 158564, 10, -4 }, { 89282, 10, -4 }, { 132583, 10, -4 }, { 3732, 10, -3 }, { 193205, 10, -4 }, { 80622, 10, -4 }, { 123923, 10, -4 }, { 3732, 10, -3 }, { 193205, 10, -4 }, { 71962, 10, -4 }, { 141244, 10, -4 }, { 54641, 10, -4 }, { 175885, 10, -4 }, { 89282, 10, -4 }, { 141244, 10, -4 }, { 45981, 10, -4 }, { 184545, 10, -4 }, { 89282, 10, -4 }, { 115263, 10, -4 }, { 155273, 10, -4 }, { 75252, 10, -4 }, { 127214, 10, -4 }, { 89282, 10, -4 }, { 141244, 10, -4 }, { 103312, 10, -4 }, { 127214, 10, -4 }, { 63301, 10, -4 }, { 167224, 10, -4 }, { 75252, 10, -4 }, { 118554, 10, -4 }, { 31951, 10, -4 }, { 198574, 10, -4 }, { 66592, 10, -4 }, { 123923, 10, -4 }, { 106603, 10, -4 }, { 146613, 10, -4 }, { 6001, 10, -3 }, { 170515, 10, -4 }, { 94651, 10, -4 }, { 146613, 10, -4 }, { 45981, 10, -4 }, { 184545, 10, -4 }, { 94651, 10, -4 } }, y { { 15, 10, -1 }, { -15, 10, -1 }, { -15, 10, -1 }, { 15, 10, -1 }, { 45, 10, -1 }, { -45, 10, -1 }, { -45, 10, -1 }, { 45, 10, -1 }, { 15, 10, -1 }, { 0, 10, 0 }, { 0, 10, 0 }, { 15, 10, -1 }, { 6, 10, 0 }, { -6, 10, 0 }, { -6, 10, 0 }, { 6, 10, 0 }, { 5, 10, -1 }, { -4, 10, 0 }, { -4, 10, 0 }, { 5, 10, -1 }, { 1, 10, 0 }, { -5, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { -15, 10, -1 }, { 2366, 10, -3 }, { 634, 10, -3 }, { -15, 10, -1 }, { -15, 10, -1 }, { -15, 10, -1 }, { -15, 10, -1 }, { 2366, 10, -3 }, { 634, 10, -3 }, { 55, 10, -1 }, { -5, 10, 0 }, { -5, 10, 0 }, { 55, 10, -1 }, { 45, 10, -1 }, { 45, 10, -1 }, { -5366, 10, -3 }, { -3634, 10, -3 }, { -5366, 10, -3 }, { -3634, 10, -3 }, { 45, 10, -1 }, { 45, 10, -1 }, { 5, 10, -1 }, { -25, 10, -1 }, { -25, 10, -1 }, { 5, 10, -1 }, { -3, 10, 0 }, { -3, 10, 0 }, { -1, 10, 0 }, { -25, 10, -1 }, { -25, 10, -1 }, { -1, 10, 0 }, { -25, 10, -1 }, { -25, 10, -1 }, { 15, 10, -1 }, { -3, 10, 0 }, { -3, 10, 0 }, { 15, 10, -1 }, { 2, 10, 0 }, { -25, 10, -1 }, { -25, 10, -1 }, { 2, 10, 0 }, { -15, 10, -1 }, { -15, 10, -1 }, { -15, 10, -1 }, { -3, 10, 0 }, { -3, 10, 0 }, { -15, 10, -1 }, { 0, 10, 0 }, { -3, 10, 0 }, { -3, 10, 0 }, { 0, 10, 0 }, { 35, 10, -1 }, { -4, 10, 0 }, { -4, 10, 0 }, { 35, 10, -1 }, { 3, 10, 0 }, { -3, 10, 0 }, { -3, 10, 0 }, { 3, 10, 0 }, { 2, 10, 0 }, { -4, 10, 0 }, { -4, 10, 0 }, { 2, 10, 0 }, { 3, 10, 0 }, { -45, 10, -1 }, { -45, 10, -1 }, { 3, 10, 0 }, { -25, 10, -1 }, { -119, 10, -2 }, { -119, 10, -2 }, { -119, 10, -2 }, { -362, 10, -2 }, { -362, 10, -2 }, { -119, 10, -2 }, { 19, 10, -2 }, { -188, 10, -2 }, { -188, 10, -2 }, { 19, 10, -2 }, { 331, 10, -2 }, { -269, 10, -2 }, { -269, 10, -2 }, { 331, 10, -2 }, { -362, 10, -2 }, { -362, 10, -2 }, { 169, 10, -2 }, { -431, 10, -2 }, { -431, 10, -2 }, { 169, 10, -2 }, { 331, 10, -2 }, { -512, 10, -2 }, { -512, 10, -2 }, { 331, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 52, 52, 53, 53, 54, 54, 55, 55, 56, 56, 57, 57, 58, 58, 59, 59, 60, 60, 61, 61, 62, 63, 64, 65, 76, 76, 77, 77, 78, 78, 79, 79, 84, 85, 86, 87 }, aid2 { 66, 68, 67, 69, 66, 70, 67, 71, 68, 70, 69, 71, 62, 84, 63, 85, 64, 86, 65, 87, 80, 81, 82, 83, 80, 88, 81, 89, 82, 90, 83, 91, 88, 89, 90, 91 } } } } } }, 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 { 303, 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 29 }, { 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 6 }, { 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 18 }, { 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 '00000371E07FBE307800000000000000000000000000000000003060 C1830000000000015400001E04100000000C0881D80031C182C00002880225525070C200402502 0008881D0064C8882032C09591842108689402C8C9A71C8B408E00040240400001000008048080 000200000000000000'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 "octasodium;4-[[3-[[3,5-bis[(2,4-disulfonatophenyl)carbamoy l]phenyl]carbamoylamino]-5-[(2,4-disulfonatophenyl)carbamoyl]benzoyl]amino]ben zene-1,3-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 "octasodium;4-[[[3-[[[3,5-bis[(2,4-disulfonatoanilino)-oxom ethyl]anilino]-oxomethyl]amino]-5-[(2,4-disulfonatoanilino)-oxomethyl]phenyl]- oxomethyl]amino]benzene-1,3-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 "octasodium;4-[[3-[[3,5-bis[(2,4-disulfonatophenyl)carbamoy l]phenyl]carbamoylamino]-5-[(2,4-disulfonatophenyl)carbamoyl]benzoyl]amino]ben zene-1,3-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 "octasodium;4-[[3-[[3,5-bis[(2,4-disulfonatophenyl)carbamoy l]phenyl]carbamoylamino]-5-[(2,4-disulfonatophenyl)carbamoyl]benzoyl]amino]ben zene-1,3-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 "octasodium;4-[[3-[[3,5-bis[(2,4-disulfonatophenyl)carbamoy l]phenyl]carbamoylamino]-5-[(2,4-disulfonatophenyl)carbamoyl]phenyl]carbonylam ino]benzene-1,3-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 "octasodium;4-[[3-[[3,5-bis[(2,4-disulfonatophenyl)carbamoy l]phenyl]carbamoylamino]-5-[(2,4-disulfonatophenyl)carbamoyl]benzoyl]amino]ben zene-1,3-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/C41H32N6O29S8.8Na/c48-37(44-29-5-1-25(77(53,54)55 )15-33(29)81(65,66)67)19-9-20(38(49)45-30-6-2-26(78(56,57)58)16-34(30)82(68,69 )70)12-23(11-19)42-41(52)43-24-13-21(39(50)46-31-7-3-27(79(59,60)61)17-35(31)8 3(71,72)73)10-22(14-24)40(51)47-32-8-4-28(80(62,63)64)18-36(32)84(74,75)76;;;; ;;;;/h1-18H,(H,44,48)(H,45,49)(H,46,50)(H,47,51)(H2,42,43,52)(H,53,54,55)(H,56 ,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76 );;;;;;;;/q;8*+1/p-8" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "KCBZSNWCUJBMHF-UHFFFAOYSA-F" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "1503.7534924" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C41H24N6Na8O29S8" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "1505.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC(=C(C=C1S(=O)(=O)[O-])S(=O)(=O)[O-])NC(=O)C2=CC(=CC(= C2)NC(=O)NC3=CC(=CC(=C3)C(=O)NC4=C(C=C(C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-])C(=O)N C5=C(C=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-])C(=O)NC6=C(C=C(C=C6)S(=O)(=O)[O-])S( =O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC(=C(C=C1S(=O)(=O)[O-])S(=O)(=O)[O-])NC(=O)C2=CC(=CC(= C2)NC(=O)NC3=CC(=CC(=C3)C(=O)NC4=C(C=C(C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-])C(=O)N C5=C(C=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-])C(=O)NC6=C(C=C(C=C6)S(=O)(=O)[O-])S( =O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[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 { 682, 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 "1503.7534924" } }, count { heavy-atom 92, 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 9, tautomers -1 } } }