PC-Compounds ::= { { id { id cid 5940755 }, 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 }, element { s, s, o, o, 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, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 6, 7, 10, 10, 10, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35 }, aid2 { 3, 4, 5, 15, 7, 8, 9, 30, 50, 24, 51, 11, 17, 40, 18, 13, 21, 31, 16, 18, 22, 17, 19, 23, 25, 20, 24, 21, 36, 26, 37, 26, 28, 38, 27, 39, 27, 29, 41, 42, 43, 29, 44, 45, 32, 33, 34, 35, 34, 46, 35, 47, 48, 49 }, order { single, double, double, single, single, double, double, single, single, double, single, single, single, single, double, double, single, single, single, single, double, double, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single } }, stereo { planar { left 11, ltop -1, lbottom 10, right 18, rtop 14, rbottom 24, 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 }, conformers { { x { { 3403, 10, -3 }, { 6001, 10, -3 }, { 25369, 10, -4 }, { 2903, 10, -3 }, { 3903, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 7001, 10, -3 }, { 5001, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 4269, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 7761, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 7761, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 86671, 10, -4 }, { 86671, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 6538, 10, -3 }, { 77538, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 77538, 10, -4 }, { 6538, 10, -3 }, { 45981, 10, -4 }, { 92028, 10, -4 }, { 92028, 10, -4 }, { 7404, 10, -3 }, { 45981, 10, -4 }, { 7404, 10, -3 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 6538, 10, -3 } }, y { { 21377, 10, -4 }, { -53623, 10, -4 }, { 26377, 10, -4 }, { 12716, 10, -4 }, { 30037, 10, -4 }, { 46377, 10, -4 }, { -63623, 10, -4 }, { -53623, 10, -4 }, { -53623, 10, -4 }, { 31377, 10, -4 }, { 36377, 10, -4 }, { -8623, 10, -4 }, { -13623, 10, -4 }, { 51377, 10, -4 }, { 16377, 10, -4 }, { 61377, 10, -4 }, { 21377, 10, -4 }, { 46377, 10, -4 }, { 6377, 10, -4 }, { 16377, 10, -4 }, { 1377, 10, -4 }, { 4603, 10, -3 }, { 66377, 10, -4 }, { 51377, 10, -4 }, { 66723, 10, -4 }, { 6377, 10, -4 }, { 61377, 10, -4 }, { 51168, 10, -4 }, { 61585, 10, -4 }, { -43623, 10, -4 }, { -23623, 10, -4 }, { -38623, 10, -4 }, { -38623, 10, -4 }, { -28623, 10, -4 }, { -28623, 10, -4 }, { 3277, 10, -4 }, { 19477, 10, -4 }, { 3983, 10, -3 }, { 72577, 10, -4 }, { 34477, 10, -4 }, { 72923, 10, -4 }, { 3277, 10, -4 }, { 64477, 10, -4 }, { 48048, 10, -4 }, { 64706, 10, -4 }, { -41723, 10, -4 }, { -41723, 10, -4 }, { -25523, 10, -4 }, { -25523, 10, -4 }, { 23277, 10, -4 }, { -66723, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 15, 15, 16, 17, 19, 20, 21, 22, 25, 28, 30, 30, 31, 31, 32, 33 }, aid2 { 16, 22, 17, 19, 25, 20, 21, 26, 26, 28, 29, 29, 32, 33, 34, 35, 34, 35 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 108, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 11 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07BB8006000000000000000000000000000000000003060 C1000000000000815000001E04180800000C0C81D80030C180620082AA03A4724070D204402002 0018881D2064D80820B280959180200460980008C9871888808E80048000201001000009000040 200200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[(2Z)-2-(2-oxo-1-naphthylidene)hydrazino]-5-(4-sulfophen yl)azo-benzenesulfonic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[(2Z)-2-(2-oxo-1-naphthalenylidene)hydrazinyl]-5-(4-sulf ophenyl)azobenzenesulfonic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[(2Z)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-5- [(4-sulfophenyl)diazenyl]benzenesulfonic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[(2Z)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-5-[(4-sul fophenyl)diazenyl]benzenesulfonic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[(2Z)-2-(2-oxidanylidenenaphthalen-1-ylidene)hydrazinyl] -5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[(N'Z)-N '-(2-keto-1-naphthylidene)hydrazino]-5-(4-sulfophenyl)azo-besylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C22H16N4O7S2/c27-20-12-5-14-3-1-2-4-18(14)22(20)2 6-25-19-11-8-16(13-21(19)35(31,32)33)24-23-15-6-9-17(10-7-15)34(28,29)30/h1-13 ,25H,(H,28,29,30)(H,31,32,33)/b24-23?,26-22-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "VJULFVPZZZJPDJ-SRURNFRUSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 35, 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 "512.04604121" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H16N4O7S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "512.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C2C(=C1)C=CC(=O)C2=NNC3=C(C=C(C=C3)N=NC4=CC=C(C=C4)S (=O)(=O)O)S(=O)(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C\2C(=C1)C=CC(=O)/C2=N\NC3=C(C=C(C=C3)N=NC4=CC=C(C=C 4)S(=O)(=O)O)S(=O)(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 192, 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 "512.04604121" } }, count { heavy-atom 35, 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 } } }