PC-Compounds ::= { { id { id cid 71532232 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 9, 9, 9, 10, 10, 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, 21, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 26, 27, 27, 28, 29, 29, 29, 30, 31, 32, 32, 33, 33, 33, 34, 35, 35, 35, 36, 36, 37, 37, 39, 40, 40, 40, 41, 41, 42, 42, 42, 43, 43 }, aid2 { 12, 26, 15, 59, 23, 38, 27, 40, 25, 30, 34, 38, 24, 33, 69, 28, 34, 35, 38, 85, 86, 13, 15, 44, 14, 45, 46, 17, 18, 47, 16, 48, 19, 21, 49, 20, 50, 51, 52, 53, 54, 22, 55, 24, 25, 56, 57, 58, 23, 29, 27, 60, 30, 28, 61, 62, 63, 32, 64, 31, 65, 66, 67, 31, 68, 36, 70, 41, 71, 72, 37, 73, 74, 75, 39, 76, 39, 42, 77, 78, 79, 80, 43, 81, 82, 83, 84, 87, 88 }, order { single, single, single, single, single, single, single, single, double, double, double, 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, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 1, top 15, bottom 13, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 13, top 17, bottom 18, below 47, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 16, bottom 12, below 48, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 15, top 21, bottom 19, below 49, parity counterclockwise, type tetrahedral }, tetrahedral { center 23, above 3, top 22, bottom 27, below 60, parity clockwise, type tetrahedral }, tetrahedral { center 27, above 4, top 32, bottom 23, below 64, parity counterclockwise, type tetrahedral }, planar { left 19, ltop 16, lbottom 55, right 22, rtop 29, rbottom 23, parity opposite, type planar }, planar { left 32, ltop 27, lbottom 70, right 36, rtop 39, rbottom 76, parity same, type planar }, planar { left 37, ltop 34, lbottom 42, right 39, rtop 77, rbottom 36, parity opposite, 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 }, conformers { { x { { 80833, 10, -4 }, { 80177, 10, -4 }, { 4269, 10, -3 }, { 68671, 10, -4 }, { 94651, 10, -4 }, { 129292, 10, -4 }, { 103312, 10, -4 }, { 3403, 10, -3 }, { 129292, 10, -4 }, { 94651, 10, -4 }, { 25369, 10, -4 }, { 83421, 10, -4 }, { 9308, 10, -3 }, { 101741, 10, -4 }, { 7635, 10, -3 }, { 6635, 10, -3 }, { 111972, 10, -4 }, { 99846, 10, -4 }, { 6135, 10, -3 }, { 111972, 10, -4 }, { 6135, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 120632, 10, -4 }, { 103312, 10, -4 }, { 71174, 10, -4 }, { 6001, 10, -3 }, { 103312, 10, -4 }, { 44279, 10, -4 }, { 120632, 10, -4 }, { 111972, 10, -4 }, { 6001, 10, -3 }, { 137953, 10, -4 }, { 94651, 10, -4 }, { 85991, 10, -4 }, { 68671, 10, -4 }, { 85991, 10, -4 }, { 3403, 10, -3 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 146613, 10, -4 }, { 85991, 10, -4 }, { 155273, 10, -4 }, { 87805, 10, -4 }, { 97464, 10, -4 }, { 8998, 10, -3 }, { 106354, 10, -4 }, { 82431, 10, -4 }, { 6945, 10, -3 }, { 113196, 10, -4 }, { 118141, 10, -4 }, { 93759, 10, -4 }, { 98672, 10, -4 }, { 105934, 10, -4 }, { 6445, 10, -3 }, { 55981, 10, -4 }, { 5825, 10, -3 }, { 6672, 10, -3 }, { 86324, 10, -4 }, { 5135, 10, -3 }, { 69569, 10, -4 }, { 65185, 10, -4 }, { 72778, 10, -4 }, { 6538, 10, -3 }, { 39895, 10, -4 }, { 39895, 10, -4 }, { 48663, 10, -4 }, { 111972, 10, -4 }, { 129292, 10, -4 }, { 54641, 10, -4 }, { 141938, 10, -4 }, { 133967, 10, -4 }, { 82891, 10, -4 }, { 80622, 10, -4 }, { 89091, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 62471, 10, -4 }, { 68671, 10, -4 }, { 74871, 10, -4 }, { 146613, 10, -4 }, { 92191, 10, -4 }, { 85991, 10, -4 }, { 79791, 10, -4 }, { 2, 10, 0 }, { 25369, 10, -4 }, { 160643, 10, -4 }, { 155273, 10, -4 } }, y { { -31401, 10, -4 }, { -5432, 10, -4 }, { 8989, 10, -4 }, { 3989, 10, -4 }, { -11011, 10, -4 }, { 8989, 10, -4 }, { 23989, 10, -4 }, { -6011, 10, -4 }, { -11011, 10, -4 }, { 8989, 10, -4 }, { 8989, 10, -4 }, { -21742, 10, -4 }, { -19154, 10, -4 }, { -24154, 10, -4 }, { -14671, 10, -4 }, { -14671, 10, -4 }, { -21011, 10, -4 }, { -33973, 10, -4 }, { -6011, 10, -4 }, { -11011, 10, -4 }, { -23331, 10, -4 }, { -6011, 10, -4 }, { 3989, 10, -4 }, { -6011, 10, -4 }, { -6011, 10, -4 }, { -33989, 10, -4 }, { 8989, 10, -4 }, { 3989, 10, -4 }, { -13082, 10, -4 }, { 3989, 10, -4 }, { 8989, 10, -4 }, { 18989, 10, -4 }, { -6011, 10, -4 }, { 18989, 10, -4 }, { 3989, 10, -4 }, { 23989, 10, -4 }, { 23989, 10, -4 }, { 3989, 10, -4 }, { 18989, 10, -4 }, { -6011, 10, -4 }, { -11011, 10, -4 }, { 33989, 10, -4 }, { -6011, 10, -4 }, { -26126, 10, -4 }, { -1477, 10, -3 }, { -13784, 10, -4 }, { -28296, 10, -4 }, { -13461, 10, -4 }, { -2004, 10, -3 }, { -27089, 10, -4 }, { -20396, 10, -4 }, { -32798, 10, -4 }, { -4006, 10, -3 }, { -35147, 10, -4 }, { -641, 10, -4 }, { -20231, 10, -4 }, { -287, 10, -2 }, { -26431, 10, -4 }, { -4623, 10, -4 }, { 10189, 10, -4 }, { -28001, 10, -4 }, { -35594, 10, -4 }, { -39978, 10, -4 }, { 12089, 10, -4 }, { -8698, 10, -4 }, { -17466, 10, -4 }, { -17466, 10, -4 }, { 15189, 10, -4 }, { -17211, 10, -4 }, { 22089, 10, -4 }, { -1261, 10, -4 }, { -1261, 10, -4 }, { 9359, 10, -4 }, { 889, 10, -4 }, { -138, 10, -3 }, { 30189, 10, -4 }, { 12789, 10, -4 }, { -6011, 10, -4 }, { -12211, 10, -4 }, { -6011, 10, -4 }, { -17211, 10, -4 }, { 33989, 10, -4 }, { 40189, 10, -4 }, { 33989, 10, -4 }, { 5889, 10, -4 }, { 15189, 10, -4 }, { -9111, 10, -4 }, { 189, 10, -4 } }, style { annotation { wedge-up, wedge-up, wedge-down, wedge-up, wedge-down, wedge-down }, aid1 { 12, 14, 15, 16, 23, 27 }, aid2 { 1, 18, 2, 21, 3, 4 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 124, 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 9 }, { 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 7 }, { 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 '00000371F07F3C000000000000000000000000000000000000002000 00000000000000000000001E00100800000D1CE18006020803C006008802A55258008000002002 0008088188004909141200A1200C500004D6008BA1C398C8E08E00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[(4E,6Z,8S,9S,10E,12S,13S,14R,16R)-19-(allylamino)-13-hydr oxy-8,14-dimethoxy-2,4,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1 ]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate" }, { 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 "carbamic acid [(4E,6Z,8S,9S,10E,12S,13S,14R,16R)-13-hydroxy-8,14-dimethoxy-2,4,10,12,16-pen tamethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1(21) ,4,6,10,18-pentaen-9-yl] ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[(4E,6Z,8S,9S,10E,12 S,13S,14R,16R)-13-hydroxy-8,14-dimethoxy-2,4,10,12,16 -pentamethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[16.3.1]docosa-1 (21),4,6,10,18-pentaen-9-yl] carbamate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[(4E,6Z,8S,9S,10E,12S,13S,14R,16R)-13-hydroxy-8,14-dimetho xy-2,4,10,12,16-pentamethyl-3,20,22-trioxo-19-(prop-2-enylamino)-2-azabicyclo[ 16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[(4E,6Z,8S,9S,10E,12S,13S,14R,16R)-8,14-dimethoxy-2,4,10,1 2,16-pentamethyl-13-oxidanyl-3,20,22-tris(oxidanylidene)-19-(prop-2-enylamino) -2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "carbamic acid [(4E,6Z,8S,9S,10E,12S,13S,14R,16R)-19-(allylamino)-13-hydroxy-3,20,22-triketo -8,14-dimethoxy-2,4,10,12,16-pentamethyl-2-azabicyclo[16.3.1]docosa-1(21),4,6, 10,18-pentaen-9-yl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C32H45N3O8/c1-9-13-34-27-22-14-18(2)15-26(42-8)28 (37)20(4)16-21(5)30(43-32(33)40)25(41-7)12-10-11-19(3)31(39)35(6)23(29(22)38)1 7-24(27)36/h9-12,16-18,20,25-26,28,30,34,37H,1,13-15H2,2-8H3,(H2,33,40)/b12-10 -,19-11+,21-16+/t18-,20+,25+,26-,28+,30+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "PHJRHDCSJXFCHI-DRUXUZOOSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 28, 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 "599.32066540" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C32H45N3O8" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "599.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)N(C2=CC(=O)C(=C(C1)C2=O)NCC= C)C)C)OC)OC(=O)N)C)C)O)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C[C@H]1C[C@H]([C@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(= O)N(C2=CC(=O)C(=C(C1)C2=O)NCC=C)C)/C)OC)OC(=O)N)\C)C)O)OC" }, { 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 { 158, 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 "599.32066540" } }, count { heavy-atom 43, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }