PC-Compounds ::= { { id { id cid 9552081 }, 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 }, element { cl, cl, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, 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, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40, 43, 43, 44, 44, 49, 49, 50, 50, 51, 51, 52, 52, 53, 53, 54, 54, 55, 55, 56, 56, 57, 57, 58, 58 }, aid2 { 59, 60, 27, 81, 28, 82, 29, 83, 30, 84, 31, 85, 32, 86, 33, 87, 34, 88, 35, 93, 36, 94, 41, 95, 42, 96, 41, 42, 43, 45, 44, 46, 45, 97, 98, 46, 99, 100, 45, 47, 46, 48, 47, 49, 101, 48, 50, 102, 47, 103, 104, 48, 105, 106, 29, 31, 61, 30, 32, 62, 33, 63, 34, 64, 35, 65, 36, 66, 41, 67, 42, 68, 69, 70, 71, 72, 38, 39, 73, 74, 40, 75, 76, 43, 77, 78, 44, 79, 80, 89, 90, 91, 92, 51, 53, 52, 54, 55, 107, 56, 108, 57, 109, 58, 110, 59, 111, 60, 112, 59, 113, 60, 114 }, order { 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, double, single, double, single, double, single, single, single, single, single, single, single, double, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 27, above 3, top 29, bottom 31, below 61, parity clockwise, type tetrahedral }, tetrahedral { center 28, above 4, top 30, bottom 32, below 62, parity clockwise, type tetrahedral }, tetrahedral { center 29, above 5, top 27, bottom 33, below 63, parity clockwise, type tetrahedral }, tetrahedral { center 30, above 6, top 28, bottom 34, below 64, parity clockwise, type tetrahedral }, tetrahedral { center 31, above 7, top 27, bottom 35, below 65, parity clockwise, type tetrahedral }, tetrahedral { center 32, above 8, top 28, bottom 36, below 66, parity clockwise, type tetrahedral }, tetrahedral { center 33, above 9, top 41, bottom 29, below 67, parity counterclockwise, type tetrahedral }, tetrahedral { center 34, above 10, top 42, bottom 30, below 68, parity counterclockwise, type tetrahedral }, planar { left 21, ltop -1, lbottom 45, right 47, rtop 23, rbottom 25, parity same, type planar }, planar { left 22, ltop -1, lbottom 46, right 48, rtop 24, rbottom 26, 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, 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 }, conformers { { x { { 169914, 10, -4 }, { 1403, 10, -3 }, { 89287, 10, -4 }, { 89287, 10, -4 }, { 80627, 10, -4 }, { 80627, 10, -4 }, { 97948, 10, -4 }, { 97948, 10, -4 }, { 71967, 10, -4 }, { 71967, 10, -4 }, { 115268, 10, -4 }, { 115268, 10, -4 }, { 54646, 10, -4 }, { 54646, 10, -4 }, { 63306, 10, -4 }, { 63306, 10, -4 }, { 100632, 10, -4 }, { 4001, 10, -3 }, { 109292, 10, -4 }, { 3135, 10, -3 }, { 117953, 10, -4 }, { 2269, 10, -3 }, { 135273, 10, -4 }, { 1403, 10, -3 }, { 126613, 10, -4 }, { 3135, 10, -3 }, { 89287, 10, -4 }, { 89287, 10, -4 }, { 80627, 10, -4 }, { 80627, 10, -4 }, { 97948, 10, -4 }, { 97948, 10, -4 }, { 71967, 10, -4 }, { 71967, 10, -4 }, { 106608, 10, -4 }, { 106608, 10, -4 }, { 74651, 10, -4 }, { 65991, 10, -4 }, { 83312, 10, -4 }, { 57331, 10, -4 }, { 63306, 10, -4 }, { 63306, 10, -4 }, { 91972, 10, -4 }, { 48671, 10, -4 }, { 109292, 10, -4 }, { 3135, 10, -3 }, { 126613, 10, -4 }, { 2269, 10, -3 }, { 143933, 10, -4 }, { 1403, 10, -3 }, { 143933, 10, -4 }, { 5369, 10, -4 }, { 152594, 10, -4 }, { 2269, 10, -3 }, { 152594, 10, -4 }, { 5369, 10, -4 }, { 161254, 10, -4 }, { 2269, 10, -3 }, { 161254, 10, -4 }, { 1403, 10, -3 }, { 83918, 10, -4 }, { 94657, 10, -4 }, { 85996, 10, -4 }, { 85996, 10, -4 }, { 103317, 10, -4 }, { 92578, 10, -4 }, { 66597, 10, -4 }, { 66597, 10, -4 }, { 110593, 10, -4 }, { 102622, 10, -4 }, { 110593, 10, -4 }, { 102622, 10, -4 }, { 70666, 10, -4 }, { 78637, 10, -4 }, { 69976, 10, -4 }, { 62006, 10, -4 }, { 87297, 10, -4 }, { 79326, 10, -4 }, { 53346, 10, -4 }, { 61316, 10, -4 }, { 94657, 10, -4 }, { 94657, 10, -4 }, { 75258, 10, -4 }, { 75258, 10, -4 }, { 103317, 10, -4 }, { 103317, 10, -4 }, { 66597, 10, -4 }, { 66597, 10, -4 }, { 87987, 10, -4 }, { 95957, 10, -4 }, { 52656, 10, -4 }, { 44685, 10, -4 }, { 120637, 10, -4 }, { 120637, 10, -4 }, { 49277, 10, -4 }, { 49277, 10, -4 }, { 103923, 10, -4 }, { 114662, 10, -4 }, { 3672, 10, -3 }, { 25981, 10, -4 }, { 135273, 10, -4 }, { 866, 10, -3 }, { 131982, 10, -4 }, { 121244, 10, -4 }, { 3672, 10, -3 }, { 3135, 10, -3 }, { 138564, 10, -4 }, { 0, 10, 0 }, { 152594, 10, -4 }, { 28059, 10, -4 }, { 152594, 10, -4 }, { 0, 10, 0 }, { 166623, 10, -4 }, { 28059, 10, -4 } }, y { { 4, 10, 0 }, { 0, 10, 0 }, { 1724, 10, -2 }, { 1212, 10, -2 }, { 1474, 10, -2 }, { 962, 10, -2 }, { 1474, 10, -2 }, { 962, 10, -2 }, { 1724, 10, -2 }, { 1212, 10, -2 }, { 1574, 10, -2 }, { 1062, 10, -2 }, { 1624, 10, -2 }, { 1112, 10, -2 }, { 1474, 10, -2 }, { 962, 10, -2 }, { 6, 10, 0 }, { 55, 10, -1 }, { 45, 10, -1 }, { 7, 10, 0 }, { 6, 10, 0 }, { 55, 10, -1 }, { 6, 10, 0 }, { 4, 10, 0 }, { 45, 10, -1 }, { 4, 10, 0 }, { 1624, 10, -2 }, { 1112, 10, -2 }, { 1574, 10, -2 }, { 1062, 10, -2 }, { 1574, 10, -2 }, { 1062, 10, -2 }, { 1624, 10, -2 }, { 1112, 10, -2 }, { 1624, 10, -2 }, { 1112, 10, -2 }, { 55, 10, -1 }, { 6, 10, 0 }, { 6, 10, 0 }, { 55, 10, -1 }, { 1574, 10, -2 }, { 1062, 10, -2 }, { 55, 10, -1 }, { 6, 10, 0 }, { 55, 10, -1 }, { 6, 10, 0 }, { 55, 10, -1 }, { 45, 10, -1 }, { 55, 10, -1 }, { 3, 10, 0 }, { 45, 10, -1 }, { 25, 10, -1 }, { 6, 10, 0 }, { 25, 10, -1 }, { 4, 10, 0 }, { 15, 10, -1 }, { 55, 10, -1 }, { 15, 10, -1 }, { 45, 10, -1 }, { 1, 10, 0 }, { 1655, 10, -2 }, { 1143, 10, -2 }, { 1543, 10, -2 }, { 1031, 10, -2 }, { 1543, 10, -2 }, { 1031, 10, -2 }, { 1655, 10, -2 }, { 1143, 10, -2 }, { 167149, 10, -4 }, { 167149, 10, -4 }, { 115949, 10, -4 }, { 115949, 10, -4 }, { 5025, 10, -3 }, { 5025, 10, -3 }, { 6475, 10, -3 }, { 6475, 10, -3 }, { 6475, 10, -3 }, { 6475, 10, -3 }, { 5025, 10, -3 }, { 5025, 10, -3 }, { 1755, 10, -2 }, { 1243, 10, -2 }, { 1443, 10, -2 }, { 931, 10, -2 }, { 1443, 10, -2 }, { 931, 10, -2 }, { 1755, 10, -2 }, { 1243, 10, -2 }, { 5025, 10, -3 }, { 5025, 10, -3 }, { 6475, 10, -3 }, { 6475, 10, -3 }, { 1605, 10, -2 }, { 1093, 10, -2 }, { 1593, 10, -2 }, { 1081, 10, -2 }, { 419, 10, -2 }, { 419, 10, -2 }, { 731, 10, -2 }, { 731, 10, -2 }, { 662, 10, -2 }, { 431, 10, -2 }, { 419, 10, -2 }, { 419, 10, -2 }, { 431, 10, -2 }, { 338, 10, -2 }, { 419, 10, -2 }, { 281, 10, -2 }, { 662, 10, -2 }, { 281, 10, -2 }, { 338, 10, -2 }, { 119, 10, -2 }, { 581, 10, -2 }, { 119, 10, -2 } }, style { annotation { wedge-down, wedge-down, wedge-down, wedge-down, wedge-up, wedge-up, wedge-down, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 27, 28, 29, 30, 31, 32, 33, 34, 49, 49, 50, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, aid2 { 3, 4, 5, 6, 7, 8, 9, 10, 51, 53, 52, 54, 55, 56, 57, 58, 59, 60, 59, 60 } } } } } }, 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 { 819, 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 "2021.10.14" }, value ival 16 }, { 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 18 }, { 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 23 }, { 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 '00000371F07FFC000600000000000000000000000000000000003060 00000000000000014000001E0210080000081EE1902631C882C00200A80024D26C028200012107 00098801406688893036C19B9184600865B00249C827DA6C044000004000000000000000800000 000000000000000000'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 "(1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylene]a mino]methylene]amino]hexyl]-1-[amino-(4-chloroanilino)methylene]guanidine;(2R, 3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid" }, { 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 "2-[amino-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylide ne]amino]methylidene]amino]hexylimino]methyl]-1-(4-chlorophenyl)guanidine;(2R, 3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid" }, { 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 "(1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanili no)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methyl idene]guanidine;(2R,3S,4R,5R)-2,3,4,5,6-pentahydro xyhexanoic acid" }, { 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 "(1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylidene ]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidin e;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid" }, { 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 "(1E)-2-[6-[[azanyl-[(E)-[azanyl-[(4-chlorophenyl)amino]met hylidene]amino]methylidene]amino]hexyl]-1-[azanyl-[(4-chlorophenyl)amino]methy lidene]guanidine;(2R,3S,4R,5R)-2,3,4,5,6-pentakis(oxidanyl)hexanoic acid" }, { 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 "(1E)-2-[6-[[amino-[(E)-[amino-(4-chloroanilino)methylene]a mino]methylene]amino]hexyl]-1-[amino-(4-chloroanilino)methylene]guanidine;(2R, 3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H30Cl2N10.2C6H12O7/c23-15-5-9-17(10-6-15)31-21 (27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18;2*7-1 -2(8)3(9)4(10)5(11)6(12)13/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30, 32,34);2*2-5,7-11H,1H2,(H,12,13)/t;2*2-,3-,4+,5-/m.11/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YZIYKJHYYHPJIB-UUPCJSQJSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "896.3198018" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C34H54Cl2N10O14" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "897.8" }, { urn { label "ReferenceStandardization", name "Structure", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "Bypass - this structure was created from CID 9552081" }, { 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(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N) N)Cl.C(C(C(C(C(C(=O)O)O)O)O)O)O.C(C(C(C(C(C(=O)O)O)O)O)O)O" }, { 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(=CC=C1N/C(=N/C(=NCCCCCCN=C(/N=C(/NC2=CC=C(C=C2)Cl)\N )N)N)/N)Cl.C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O.C(O)[C@@H](O)[C@@H](O )[C@H](O)[C@@H](O)C(=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 "2021.10.14" }, value fval { 455, 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 "896.3198018" } }, count { heavy-atom 60, atom-chiral 8, atom-chiral-def 8, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 3, tautomers -1 } } }