PC-Compounds ::= { { id { id cid 46903262 }, 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 }, 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, 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, 39, 39, 40, 41, 41, 41 }, aid2 { 9, 17, 15, 22, 75, 38, 41, 10, 12, 15, 11, 24, 25, 14, 21, 26, 9, 10, 13, 42, 11, 43, 44, 45, 46, 47, 22, 23, 48, 49, 50, 51, 15, 16, 18, 19, 20, 52, 53, 20, 27, 21, 28, 29, 30, 54, 55, 56, 57, 58, 31, 59, 60, 61, 62, 63, 64, 65, 66, 32, 67, 33, 68, 34, 69, 35, 70, 36, 37, 34, 71, 35, 72, 73, 74, 38, 76, 39, 77, 40, 40, 78, 79, 80, 81, 82 }, 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, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 13, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 11, bottom 8, below 43, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 5, top 23, bottom 22, below 48, 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 }, conformers { { x { { 66115, 10, -4 }, { 68186, 10, -4 }, { 86774, 10, -4 }, { 121166, 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 }, { 107425, 10, -4 }, { 109685, 10, -4 }, { 117339, 10, -4 }, { 1196, 10, -2 }, { 123427, 10, -4 }, { 13108, 10, -3 }, { 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 }, { 10365, 10, -3 }, { 107313, 10, -4 }, { 123374, 10, -4 }, { 129574, 10, -4 }, { 13189, 10, -3 }, { 137227, 10, -4 }, { 130271, 10, -4 } }, y { { 1533, 10, -4 }, { -10056, 10, -4 }, { -42104, 10, -4 }, { 42404, 10, -4 }, { -20198, 10, -4 }, { 12077, 10, -4 }, { -31846, 10, -4 }, { -5538, 10, -4 }, { 1533, 10, -4 }, { -15198, 10, -4 }, { 10772, 10, -4 }, { -29857, 10, -4 }, { -295, 10, -3 }, { -22128, 10, -4 }, { -17128, 10, -4 }, { -17128, 10, -4 }, { -7128, 10, -4 }, { -7128, 10, -4 }, { -23798, 10, -4 }, { -2128, 10, -4 }, { -32876, 10, -4 }, { -32445, 10, -4 }, { -36928, 10, -4 }, { 21316, 10, -4 }, { 4143, 10, -4 }, { -39289, 10, -4 }, { -2059, 10, -4 }, { -22566, 10, -4 }, { 8288, 10, -4 }, { -41351, 10, -4 }, { 22621, 10, -4 }, { 8357, 10, -4 }, { -30902, 10, -4 }, { 13565, 10, -4 }, { -40357, 10, -4 }, { 3186, 10, -3 }, { 14687, 10, -4 }, { 33165, 10, -4 }, { 15993, 10, -4 }, { 25231, 10, -4 }, { 43709, 10, -4 }, { 45, 10, -3 }, { 6688, 10, -4 }, { -21186, 10, -4 }, { -15198, 10, -4 }, { 16966, 10, -4 }, { 12114, 10, -4 }, { -28252, 10, -4 }, { -8939, 10, -4 }, { -1345, 10, -4 }, { 3039, 10, -4 }, { -12497, 10, -4 }, { -10228, 10, -4 }, { -31905, 10, -4 }, { -26269, 10, -4 }, { -32544, 10, -4 }, { -41312, 10, -4 }, { -41312, 10, -4 }, { 2751, 10, -3 }, { 22658, 10, -4 }, { 369, 10, -4 }, { -776, 10, -4 }, { 7918, 10, -4 }, { -43429, 10, -4 }, { -43903, 10, -4 }, { -35148, 10, -4 }, { -5221, 10, -4 }, { -16876, 10, -4 }, { 11325, 10, -4 }, { -46983, 10, -4 }, { 11436, 10, -4 }, { -30235, 10, -4 }, { 19765, 10, -4 }, { -4539, 10, -3 }, { -43709, 10, -4 }, { 36778, 10, -4 }, { 8959, 10, -4 }, { 11074, 10, -4 }, { 26041, 10, -4 }, { 37562, 10, -4 }, { 44518, 10, -4 }, { 49856, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-down, wedge-up, wedge-down, 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 }, 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 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 843, 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 7 }, { 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 C000000000005801F400001E00000800000D3CE19E0632C6F30C1600A803257254008288202722 2008D821BE6CD80E76F2C4B5BB97712866C611D8E907B8D9F39E80000100001200000000020000 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,11R)-13-[(1S)-2-hydroxy-1-methyl-ethyl]-10-[[(3-metho xyphenyl)methyl-methyl-amino]methyl]-11,16-dimethyl-9-oxa-13,16-diazatetracycl o[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,11R)-13-[(2S)-1-hydroxypropan-2-yl]-10-[[(3-methoxyph enyl)methyl-methylamino]methyl]-11,16-dimethyl-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 "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(10R,11R)-13-[(2S)-1-hydroxypropan-2- yl]-10-[[(3-methoxyphenyl)methyl-methylamino]methyl]-11,16-dimethyl-9-oxa-13,1 6-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,11R)-13-[(2S)-1-hydroxypropan-2-yl]-10-[[(3-methoxyph enyl)methyl-methylamino]methyl]-11,16-dimethyl-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 "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(10R,11R)-10-[[(3-methoxyphenyl)methyl-methyl-amino]methyl ]-11,16-dimethyl-13-[(2S)-1-oxidanylpropan-2-yl]-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 "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(10R,11R)-13-[(1S)-2-hydroxy-1-methyl-ethyl]-10-[[m-anisyl (methyl)amino]methyl]-11,16-dimethyl-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.0 17,22]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/C34H41N3O4/c1-23-18-37(24(2)21-38)34(39)33-32(29- 15-8-9-16-30(29)36(33)4)28-14-7-6-12-26(28)22-41-31(23)20-35(3)19-25-11-10-13- 27(17-25)40-5/h6-17,23-24,31,38H,18-22H2,1-5H3/t23-,24+,31+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DIYZUOHLOSFTTI-OXYPMYLPSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "555.30970680" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C34H41N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "555.7" }, { 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(=CC=C4)OC)C5=CC =CC=C5N2C)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(=CC=C4 )OC)C5=CC=CC=C5N2C)[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 "555.30970680" } }, count { heavy-atom 41, 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 } } }