PC-Compounds ::= { { id { id cid 5280493 }, 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 }, element { s, o, o, o, o, o, o, o, o, o, 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, 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, 1, 2, 2, 3, 4, 5, 5, 6, 7, 7, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 23, 23, 23, 23, 25, 25, 25, 26, 26, 27, 27, 29, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 36, 36, 37, 37, 38, 38, 38, 40, 40, 41, 41, 41, 42, 42, 43 }, aid2 { 15, 19, 14, 57, 22, 24, 28, 78, 28, 35, 89, 35, 39, 90, 39, 18, 24, 56, 22, 32, 64, 27, 76, 77, 15, 16, 44, 21, 45, 17, 46, 47, 20, 48, 49, 19, 22, 50, 51, 52, 28, 53, 54, 26, 55, 24, 25, 58, 59, 27, 60, 61, 31, 62, 35, 63, 30, 33, 65, 66, 34, 67, 68, 36, 69, 39, 70, 71, 37, 72, 73, 38, 74, 75, 42, 79, 40, 80, 81, 82, 83, 41, 84, 43, 85, 86, 43, 87, 88 }, order { single, single, single, single, double, double, single, single, double, single, single, double, single, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 14, above 2, top 16, bottom 15, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 14, bottom 21, below 45, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 11, top 19, bottom 22, below 50, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 13, top 25, bottom 35, below 63, parity clockwise, type tetrahedral }, planar { left 21, ltop 15, lbottom 55, right 26, rtop 62, rbottom 31, parity opposite, type planar }, planar { left 31, ltop 26, lbottom 69, right 36, rtop 79, rbottom 42, parity opposite, type planar }, planar { left 37, ltop 33, lbottom 80, right 40, rtop 41, rbottom 84, parity same, type planar }, planar { left 42, ltop 36, lbottom 87, right 43, rtop 41, rbottom 88, 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 }, conformers { { x { { 77331, 10, -4 }, { 94651, 10, -4 }, { 94651, 10, -4 }, { 68671, 10, -4 }, { 103312, 10, -4 }, { 111972, 10, -4 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 129292, 10, -4 }, { 120632, 10, -4 }, { 77331, 10, -4 }, { 103312, 10, -4 }, { 4269, 10, -3 }, { 85991, 10, -4 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 94651, 10, -4 }, { 85991, 10, -4 }, { 85991, 10, -4 }, { 94651, 10, -4 }, { 68671, 10, -4 }, { 94651, 10, -4 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 4269, 10, -3 }, { 103312, 10, -4 }, { 85991, 10, -4 }, { 85991, 10, -4 }, { 6001, 10, -3 }, { 111972, 10, -4 }, { 77331, 10, -4 }, { 94651, 10, -4 }, { 3403, 10, -3 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 94651, 10, -4 }, { 120632, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 85991, 10, -4 }, { 71962, 10, -4 }, { 79885, 10, -4 }, { 83871, 10, -4 }, { 100757, 10, -4 }, { 96772, 10, -4 }, { 85991, 10, -4 }, { 88112, 10, -4 }, { 92097, 10, -4 }, { 88546, 10, -4 }, { 92531, 10, -4 }, { 63301, 10, -4 }, { 77331, 10, -4 }, { 100021, 10, -4 }, { 63996, 10, -4 }, { 56025, 10, -4 }, { 47365, 10, -4 }, { 55335, 10, -4 }, { 7404, 10, -3 }, { 48059, 10, -4 }, { 103312, 10, -4 }, { 92097, 10, -4 }, { 88112, 10, -4 }, { 79885, 10, -4 }, { 83871, 10, -4 }, { 54641, 10, -4 }, { 115957, 10, -4 }, { 107987, 10, -4 }, { 81316, 10, -4 }, { 73346, 10, -4 }, { 100757, 10, -4 }, { 96772, 10, -4 }, { 3732, 10, -3 }, { 48059, 10, -4 }, { 108681, 10, -4 }, { 6538, 10, -3 }, { 68671, 10, -4 }, { 88451, 10, -4 }, { 94651, 10, -4 }, { 100851, 10, -4 }, { 54641, 10, -4 }, { 66116, 10, -4 }, { 62131, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 134662, 10, -4 } }, y { { 3345, 10, -3 }, { 2345, 10, -3 }, { 6345, 10, -3 }, { 3845, 10, -3 }, { -2155, 10, -3 }, { -655, 10, -3 }, { 5345, 10, -3 }, { 3845, 10, -3 }, { 5345, 10, -3 }, { 3845, 10, -3 }, { 5345, 10, -3 }, { 4845, 10, -3 }, { 6345, 10, -3 }, { 1845, 10, -3 }, { 2345, 10, -3 }, { 845, 10, -3 }, { 345, 10, -3 }, { 4845, 10, -3 }, { 3845, 10, -3 }, { -655, 10, -3 }, { 1845, 10, -3 }, { 5345, 10, -3 }, { 5345, 10, -3 }, { 4845, 10, -3 }, { 4845, 10, -3 }, { 845, 10, -3 }, { 5345, 10, -3 }, { -1155, 10, -3 }, { -4155, 10, -3 }, { -5155, 10, -3 }, { 345, 10, -3 }, { 5345, 10, -3 }, { -3655, 10, -3 }, { -5655, 10, -3 }, { 4845, 10, -3 }, { -655, 10, -3 }, { -4155, 10, -3 }, { -6655, 10, -3 }, { 4845, 10, -3 }, { -3655, 10, -3 }, { -2655, 10, -3 }, { -1155, 10, -3 }, { -2155, 10, -3 }, { 2465, 10, -3 }, { 2655, 10, -3 }, { 9527, 10, -4 }, { 2624, 10, -4 }, { 2373, 10, -4 }, { 9276, 10, -4 }, { 5465, 10, -3 }, { 32624, 10, -4 }, { 39527, 10, -4 }, { -5473, 10, -4 }, { -12376, 10, -4 }, { 2155, 10, -3 }, { 5965, 10, -3 }, { 2035, 10, -3 }, { 582, 10, -2 }, { 582, 10, -2 }, { 437, 10, -2 }, { 437, 10, -2 }, { 535, 10, -3 }, { 5655, 10, -3 }, { 4225, 10, -3 }, { -42627, 10, -4 }, { -35724, 10, -4 }, { -50473, 10, -4 }, { -57376, 10, -4 }, { 655, 10, -3 }, { 582, 10, -2 }, { 582, 10, -2 }, { -318, 10, -2 }, { -318, 10, -2 }, { -57627, 10, -4 }, { -50724, 10, -4 }, { 6655, 10, -3 }, { 6655, 10, -3 }, { -2465, 10, -3 }, { -965, 10, -3 }, { -4775, 10, -3 }, { -6655, 10, -3 }, { -7275, 10, -3 }, { -6655, 10, -3 }, { -3965, 10, -3 }, { -27627, 10, -4 }, { -20724, 10, -4 }, { -845, 10, -3 }, { -2465, 10, -3 }, { 5035, 10, -3 }, { 5035, 10, -3 } }, style { annotation { wedge-up, wedge-up, wedge-down, wedge-up }, aid1 { 14, 15, 18, 27 }, aid2 { 2, 21, 11, 13 } } } } } }, 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 { 982, 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 11 }, { 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 7 }, { 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 25 }, { 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 '00000371F07B3C004000000000000000000000000000000000000000 00000000000000000000001E0410080000083CE5C006820802C00208880021D218000000002000 100808818800080A501220812014400004D600B880039CFF26C000000000000000000000000000 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 "(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-[[(4S)-4-amino-4-carboxy-b utanoyl]amino]-3-(carboxymethylamino)-3-oxo-propyl]sulfanyl-5-hydroxy-icosa-7, 9,11,14-tetraenoic 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 "(5S,6R,7E,9E,11Z,14Z)-6-[[(2R)-2-[[(4S)-4-amino-4-carboxy- 1-oxobutyl]amino]-3-(carboxymethylamino)-3-oxopropyl]thio]-5-hydroxyeicosa-7,9 ,11,14-tetraenoic 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 "(5S,6R,7E,9E,11Z,14Z )-6-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carbo xymethylamino)-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic 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 "(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-[[(4S)-4-amino-4-carboxybu tanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,1 1,14-tetraenoic 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 "(5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-[[(4S)-4-azanyl-5-oxidanyl -5-oxidanylidene-pentanoyl]amino]-3-(2-hydroxy-2-oxoethylamino)-3-oxidanyliden e-propyl]sulfanyl-5-oxidanyl-icosa-7,9,11,14-tetraenoic 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 "(5S,6R,7E,9E,11Z,14Z)-6-[[(2R)-2-[[(4S)-4-amino-4-carboxy- butanoyl]amino]-3-(carboxymethylamino)-3-keto-propyl]thio]-5-hydroxy-eicosa-7, 9,11,14-tetraenoic 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/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25( 24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30( 41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,3 6,37)(H,38,39)(H,41,42)/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "GWNVDXQDILPJIG-NXOLIXFESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 7, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "625.30330126" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C30H47N3O9S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "625.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)NCC(=O)O)NC(=O) CCC(C(=O)O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C (=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N" }, { 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 { 242, 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 "625.30330126" } }, count { heavy-atom 43, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }