PC-Compounds ::= { { id { id cid 73481 }, 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 }, element { o, o, o, o, o, o, 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, 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, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 30, 30, 33, 33, 34, 34, 35, 35, 36, 36, 37, 38, 38, 39, 39, 40, 41, 43, 43, 43, 44, 44, 44, 45, 45, 45 }, aid2 { 21, 24, 31, 43, 32, 44, 29, 76, 37, 39, 42, 45, 9, 12, 23, 10, 17, 28, 11, 16, 46, 13, 20, 47, 14, 21, 15, 48, 49, 18, 22, 15, 25, 50, 51, 27, 52, 53, 19, 54, 55, 19, 26, 56, 57, 30, 58, 59, 29, 24, 60, 61, 62, 63, 31, 32, 64, 31, 65, 33, 34, 66, 67, 68, 32, 35, 36, 37, 69, 38, 70, 40, 71, 41, 72, 42, 42, 73, 40, 41, 74, 75, 77, 78, 79, 80, 81, 82, 83, 84, 85 }, 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, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, double, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 7, top 16, bottom 11, below 46, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 20, bottom 13, below 47, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { 72066, 10, -4 }, { 66743, 10, -4 }, { 89657, 10, -4 }, { 77556, 10, -4 }, { 5934, 10, -3 }, { 75064, 10, -4 }, { 98338, 10, -4 }, { 2866, 10, -3 }, { 89657, 10, -4 }, { 37341, 10, -4 }, { 89657, 10, -4 }, { 10702, 10, -3 }, { 46022, 10, -4 }, { 98338, 10, -4 }, { 10702, 10, -3 }, { 80976, 10, -4 }, { 2866, 10, -3 }, { 46022, 10, -4 }, { 37341, 10, -4 }, { 37341, 10, -4 }, { 80976, 10, -4 }, { 54704, 10, -4 }, { 98338, 10, -4 }, { 63385, 10, -4 }, { 98338, 10, -4 }, { 54704, 10, -4 }, { 79431, 10, -4 }, { 2, 10, 0 }, { 80976, 10, -4 }, { 42424, 10, -4 }, { 63385, 10, -4 }, { 89657, 10, -4 }, { 70114, 10, -4 }, { 87292, 10, -4 }, { 52438, 10, -4 }, { 37797, 10, -4 }, { 68657, 10, -4 }, { 85835, 10, -4 }, { 53198, 10, -4 }, { 57826, 10, -4 }, { 43184, 10, -4 }, { 76518, 10, -4 }, { 60264, 10, -4 }, { 98318, 10, -4 }, { 82906, 10, -4 }, { 89657, 10, -4 }, { 2998, 10, -3 }, { 10914, 10, -3 }, { 113125, 10, -4 }, { 113125, 10, -4 }, { 10914, 10, -3 }, { 79162, 10, -4 }, { 74792, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 41327, 10, -4 }, { 33356, 10, -4 }, { 31478, 10, -4 }, { 43285, 10, -4 }, { 54704, 10, -4 }, { 92139, 10, -4 }, { 98338, 10, -4 }, { 104538, 10, -4 }, { 103708, 10, -4 }, { 54704, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 65252, 10, -4 }, { 93054, 10, -4 }, { 55301, 10, -4 }, { 31602, 10, -4 }, { 90697, 10, -4 }, { 6402, 10, -3 }, { 40321, 10, -4 }, { 81541, 10, -4 }, { 64987, 10, -4 }, { 56247, 10, -4 }, { 55541, 10, -4 }, { 101418, 10, -4 }, { 103687, 10, -4 }, { 95218, 10, -4 }, { 79059, 10, -4 }, { 87768, 10, -4 }, { 86754, 10, -4 } }, y { { 12758, 10, -4 }, { 37214, 10, -4 }, { 42918, 10, -4 }, { 37303, 10, -4 }, { -29296, 10, -4 }, { -41713, 10, -4 }, { -2166, 10, -4 }, { 1777, 10, -3 }, { 2846, 10, -4 }, { 12758, 10, -4 }, { 1287, 10, -3 }, { 2846, 10, -4 }, { 1777, 10, -3 }, { 17882, 10, -4 }, { 1287, 10, -3 }, { -2166, 10, -4 }, { 27795, 10, -4 }, { 27795, 10, -4 }, { 32807, 10, -4 }, { 2734, 10, -4 }, { 17882, 10, -4 }, { 12758, 10, -4 }, { -12166, 10, -4 }, { 1777, 10, -3 }, { 27906, 10, -4 }, { 32807, 10, -4 }, { -11983, 10, -4 }, { 1277, 10, -3 }, { 27906, 10, -4 }, { -5074, 10, -4 }, { 27795, 10, -4 }, { 32918, 10, -4 }, { -15681, 10, -4 }, { -18204, 10, -4 }, { -4635, 10, -4 }, { -13966, 10, -4 }, { -25598, 10, -4 }, { -28121, 10, -4 }, { -21981, 10, -4 }, { -13088, 10, -4 }, { -22419, 10, -4 }, { -31819, 10, -4 }, { 44832, 10, -4 }, { 47918, 10, -4 }, { -47918, 10, -4 }, { -5654, 10, -4 }, { 8508, 10, -4 }, { -298, 10, -3 }, { 3922, 10, -4 }, { 11793, 10, -4 }, { 18696, 10, -4 }, { 3762, 10, -4 }, { -2603, 10, -4 }, { 33621, 10, -4 }, { 26718, 10, -4 }, { 37556, 10, -4 }, { 37556, 10, -4 }, { 4751, 10, -4 }, { 4498, 10, -4 }, { 6558, 10, -4 }, { -12166, 10, -4 }, { -18366, 10, -4 }, { -12166, 10, -4 }, { 31006, 10, -4 }, { 39007, 10, -4 }, { 1814, 10, -3 }, { 9671, 10, -4 }, { 7401, 10, -4 }, { -11833, 10, -4 }, { -15917, 10, -4 }, { 865, 10, -4 }, { -14237, 10, -4 }, { -31969, 10, -4 }, { -12817, 10, -4 }, { -27919, 10, -4 }, { 42052, 10, -4 }, { 48848, 10, -4 }, { 49555, 10, -4 }, { 40815, 10, -4 }, { 42549, 10, -4 }, { 51018, 10, -4 }, { 53287, 10, -4 }, { -5278, 10, -3 }, { -51765, 10, -4 }, { -43056, 10, -4 } }, style { annotation { wedge-down, wedge-up, 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 { 9, 10, 11, 11, 13, 13, 14, 18, 21, 22, 24, 25, 26, 27, 27, 29, 30, 30, 33, 34, 35, 36, 37, 38, 39, 39 }, aid2 { 46, 47, 14, 21, 18, 22, 25, 26, 29, 24, 31, 32, 31, 33, 34, 32, 35, 36, 37, 38, 40, 41, 42, 42, 40, 41 } } } } } }, 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 { 963, 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 8 }, { 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 1 }, { 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 3 }, { 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 '00000371F07F38000000000000000000000000000000000000003C78 C1820000000000B15400001E00000800000C2CC198063206830006008002204200008208002020 000888000E8C880D272286B11B86782BE7C0158BB807B0F0FF0EA0000108001840004000021000 308000000000000000'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 "(1S,14S)-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,3 0-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4 ,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-21-ol" }, { 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 "(1S,14S)-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,3 0-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4 ,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-21-ol" }, { 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 "(1S,14S)-9,20,25-trimethoxy-15,30-dimethyl-7 ,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.1 14,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8, 10,12(34),18,20,22(33),24,26,31-dodecaen-21-ol" }, { 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 "(1S,14S)-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,3 0-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4 ,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-21-ol" }, { 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 "(1S,14S)-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,3 0-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4 ,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-21-ol" }, { 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 "(1S,14S)-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,3 0-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4 ,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-21-ol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24) 28(38)16-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)41-3)17-29-35-25(13-15-39(29 )2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29-/m 0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "IIQSJHUEZBTSAT-VMPREFPWSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 61, 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 "608.28863700" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C37H40N2O6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "608.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O 3)C(=C(C=C7CCN6C)OC)O)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@ H]6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC)OC" }, { 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 { 729, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "608.28863700" } }, count { heavy-atom 45, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }