PC-Compounds ::= { { id { id cid 60185751 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 36, 36, 37, 37, 38, 38, 39, 39, 41, 41, 42, 42, 43, 43, 44, 44, 45, 45, 46 }, aid2 { 9, 17, 15, 22, 80, 40, 41, 10, 12, 15, 11, 24, 25, 14, 21, 26, 9, 10, 13, 47, 11, 48, 49, 50, 51, 52, 22, 23, 53, 54, 55, 56, 15, 16, 18, 19, 20, 57, 58, 20, 27, 21, 28, 29, 30, 59, 60, 61, 62, 63, 31, 64, 65, 66, 67, 68, 69, 70, 71, 32, 72, 33, 73, 34, 74, 35, 75, 36, 37, 34, 76, 35, 77, 78, 79, 38, 81, 39, 82, 40, 83, 40, 84, 42, 43, 44, 85, 45, 86, 46, 87, 46, 88, 89 }, order { 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, single, single, double, single, single, single, single, single, single, double, single, 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, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 13, bottom 10, below 47, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 11, bottom 8, below 48, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 5, top 22, bottom 23, below 53, parity clockwise, 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, 86, 87, 88, 89 }, conformers { { x { { 66115, 10, -4 }, { 68186, 10, -4 }, { 86774, 10, -4 }, { 133341, 10, -4 }, { 71938, 10, -4 }, { 89856, 10, -4 }, { 50363, 10, -4 }, { 83186, 10, -4 }, { 76115, 10, -4 }, { 80598, 10, -4 }, { 79942, 10, -4 }, { 74526, 10, -4 }, { 92846, 10, -4 }, { 52455, 10, -4 }, { 61115, 10, -4 }, { 43795, 10, -4 }, { 61115, 10, -4 }, { 43795, 10, -4 }, { 36425, 10, -4 }, { 52455, 10, -4 }, { 40476, 10, -4 }, { 84185, 10, -4 }, { 67455, 10, -4 }, { 93683, 10, -4 }, { 95944, 10, -4 }, { 57041, 10, -4 }, { 34695, 10, -4 }, { 26144, 10, -4 }, { 52616, 10, -4 }, { 34527, 10, -4 }, { 103598, 10, -4 }, { 34614, 10, -4 }, { 2, 10, 0 }, { 43635, 10, -4 }, { 2422, 10, -3 }, { 109685, 10, -4 }, { 107425, 10, -4 }, { 1196, 10, -2 }, { 117339, 10, -4 }, { 123427, 10, -4 }, { 137168, 10, -4 }, { 147082, 10, -4 }, { 13108, 10, -3 }, { 150909, 10, -4 }, { 134907, 10, -4 }, { 144822, 10, -4 }, { 84791, 10, -4 }, { 72671, 10, -4 }, { 82203, 10, -4 }, { 86798, 10, -4 }, { 80212, 10, -4 }, { 73889, 10, -4 }, { 68537, 10, -4 }, { 9445, 10, -3 }, { 98834, 10, -4 }, { 91241, 10, -4 }, { 58015, 10, -4 }, { 66485, 10, -4 }, { 90362, 10, -4 }, { 84726, 10, -4 }, { 63071, 10, -4 }, { 63071, 10, -4 }, { 71839, 10, -4 }, { 93954, 10, -4 }, { 8763, 10, -3 }, { 91025, 10, -4 }, { 99718, 10, -4 }, { 100863, 10, -4 }, { 52427, 10, -4 }, { 61182, 10, -4 }, { 61656, 10, -4 }, { 29362, 10, -4 }, { 23683, 10, -4 }, { 5802, 10, -3 }, { 37119, 10, -4 }, { 29233, 10, -4 }, { 13836, 10, -4 }, { 43659, 10, -4 }, { 20599, 10, -4 }, { 92762, 10, -4 }, { 107313, 10, -4 }, { 10365, 10, -3 }, { 123374, 10, -4 }, { 119712, 10, -4 }, { 150857, 10, -4 }, { 124933, 10, -4 }, { 157056, 10, -4 }, { 131133, 10, -4 }, { 147194, 10, -4 } }, y { { -3739, 10, -4 }, { -15328, 10, -4 }, { -47376, 10, -4 }, { 21265, 10, -4 }, { -2547, 10, -3 }, { 6805, 10, -4 }, { -37118, 10, -4 }, { -1081, 10, -3 }, { -3739, 10, -4 }, { -2047, 10, -3 }, { 55, 10, -2 }, { -35129, 10, -4 }, { -8222, 10, -4 }, { -274, 10, -2 }, { -224, 10, -2 }, { -224, 10, -2 }, { -124, 10, -2 }, { -124, 10, -2 }, { -2907, 10, -3 }, { -74, 10, -2 }, { -38148, 10, -4 }, { -37717, 10, -4 }, { -422, 10, -2 }, { 16044, 10, -4 }, { -1129, 10, -4 }, { -44561, 10, -4 }, { -7331, 10, -4 }, { -27838, 10, -4 }, { 3016, 10, -4 }, { -46623, 10, -4 }, { 17349, 10, -4 }, { 3085, 10, -4 }, { -36174, 10, -4 }, { 8293, 10, -4 }, { -45629, 10, -4 }, { 9415, 10, -4 }, { 26588, 10, -4 }, { 10721, 10, -4 }, { 27893, 10, -4 }, { 19959, 10, -4 }, { 30503, 10, -4 }, { 31809, 10, -4 }, { 38437, 10, -4 }, { 41048, 10, -4 }, { 47676, 10, -4 }, { 48981, 10, -4 }, { -4822, 10, -4 }, { 1416, 10, -4 }, { -26458, 10, -4 }, { -2047, 10, -3 }, { 11694, 10, -4 }, { 6841, 10, -4 }, { -33524, 10, -4 }, { -14211, 10, -4 }, { -6617, 10, -4 }, { -2233, 10, -4 }, { -17769, 10, -4 }, { -155, 10, -2 }, { -37177, 10, -4 }, { -31541, 10, -4 }, { -37816, 10, -4 }, { -46584, 10, -4 }, { -46584, 10, -4 }, { 22238, 10, -4 }, { 17386, 10, -4 }, { -4903, 10, -4 }, { -6048, 10, -4 }, { 2646, 10, -4 }, { -48701, 10, -4 }, { -49175, 10, -4 }, { -4042, 10, -3 }, { -10493, 10, -4 }, { -22148, 10, -4 }, { 6053, 10, -4 }, { -52256, 10, -4 }, { 6164, 10, -4 }, { -35507, 10, -4 }, { 14493, 10, -4 }, { -50662, 10, -4 }, { -48981, 10, -4 }, { 3687, 10, -4 }, { 31506, 10, -4 }, { 5802, 10, -4 }, { 33621, 10, -4 }, { 2689, 10, -3 }, { 37628, 10, -4 }, { 41857, 10, -4 }, { 52594, 10, -4 }, { 54709, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-up, wedge-up, 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, aromatic, aromatic }, aid1 { 7, 7, 8, 9, 12, 14, 16, 18, 18, 19, 19, 20, 21, 27, 28, 29, 30, 31, 31, 32, 33, 36, 37, 38, 39, 41, 41, 42, 43, 44, 45 }, aid2 { 14, 21, 13, 11, 23, 16, 19, 20, 27, 21, 28, 29, 30, 32, 33, 34, 35, 36, 37, 34, 35, 38, 39, 40, 40, 42, 43, 44, 45, 46, 46 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 952, 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 "2021.05.07" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value ival 8 }, { 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 "2021.05.07" }, value binary '00000371F07F38000000000000000000000000000001600000003060 C180000000005801F400001E00000800000D3CE19E0632C6F30C1600A803257254008288202722 2008D821BE6CD80E76F2C4B5BB977928E6C611D8E90798D9F39EA0000000001200004000000000 240000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(10R,11S)-13-[(1R)-2-hydroxy-1-methyl-ethyl]-11,16-dimethy l-10-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-9-oxa-13,16-diazatetracyc lo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-10 -[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-9-oxa-13,16-diazatetracyclo[1 3.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(10R,11S)-13-[(2R)-1-hydroxypropan-2- yl]-11,16-dimethyl-10-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-9-oxa-13 ,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4, 6,17,19,21-heptaen-14-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-10 -[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-9-oxa-13,16-diazatetracyclo[1 3.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(10R,11S)-11,16-dimethyl-10-[[methyl-[(4-phenoxyphenyl)met hyl]amino]methyl]-13-[(2R)-1-oxidanylpropan-2-yl]-9-oxa-13,16-diazatetracyclo[ 13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(10R,11S)-13-[(1R)-2-hydroxy-1-methyl-ethyl]-11,16-dimethy l-10-[[methyl-(4-phenoxybenzyl)amino]methyl]-9-oxa-13,16-diazatetracyclo[13.7. 0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C39H43N3O4/c1-27-22-42(28(2)25-43)39(44)38-37(34- 16-10-11-17-35(34)41(38)4)33-15-9-8-12-30(33)26-45-36(27)24-40(3)23-29-18-20-3 2(21-19-29)46-31-13-6-5-7-14-31/h5-21,27-28,36,43H,22-26H2,1-4H3/t27-,28+,36-/ m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RZBAHHBRQVWZMS-DJSUPVAQSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 65, 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 "617.32535686" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C39H43N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "617.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CN(C(=O)C2=C(C3=CC=CC=C3COC1CN(C)CC4=CC=C(C=C4)OC5=CC=C C=C5)C6=CC=CC=C6N2C)C(C)CO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@H]1CN(C)CC4=CC=C(C=C4) OC5=CC=CC=C5)C6=CC=CC=C6N2C)[C@H](C)CO" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 672, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "617.32535686" } }, count { heavy-atom 46, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }