PC-Compounds ::= { { id { id cid 60185690 }, 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 }, element { 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, 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, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 35, 36, 36, 37, 38, 38, 39, 40, 40, 41, 42, 42, 42, 43, 43, 43, 44, 44 }, aid2 { 10, 18, 15, 23, 78, 33, 42, 39, 44, 11, 13, 15, 12, 24, 26, 16, 22, 28, 10, 11, 14, 45, 12, 46, 47, 48, 49, 50, 23, 25, 51, 52, 53, 54, 16, 17, 19, 20, 21, 55, 56, 21, 29, 22, 30, 31, 32, 57, 58, 27, 59, 60, 61, 62, 63, 64, 65, 66, 33, 38, 67, 68, 69, 34, 70, 36, 71, 35, 72, 37, 73, 39, 35, 74, 76, 37, 75, 77, 40, 79, 41, 41, 80, 81, 43, 82, 83, 44, 84, 85, 86, 87 }, 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, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 14, bottom 11, below 45, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 9, bottom 12, below 46, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 6, top 25, bottom 23, below 51, 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, 86, 87 }, conformers { { x { { 66115, 10, -4 }, { 68186, 10, -4 }, { 86774, 10, -4 }, { 100339, 10, -4 }, { 122581, 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 }, { 61115, 10, -4 }, { 52455, 10, -4 }, { 43795, 10, -4 }, { 61115, 10, -4 }, { 43795, 10, -4 }, { 36425, 10, -4 }, { 52455, 10, -4 }, { 40476, 10, -4 }, { 84185, 10, -4 }, { 93683, 10, -4 }, { 67455, 10, -4 }, { 95944, 10, -4 }, { 103598, 10, -4 }, { 57041, 10, -4 }, { 34695, 10, -4 }, { 26144, 10, -4 }, { 52616, 10, -4 }, { 34527, 10, -4 }, { 107621, 10, -4 }, { 34614, 10, -4 }, { 43635, 10, -4 }, { 2, 10, 0 }, { 2422, 10, -3 }, { 109971, 10, -4 }, { 11752, 10, -3 }, { 120281, 10, -4 }, { 124081, 10, -4 }, { 101158, 10, -4 }, { 10946, 10, -3 }, { 118994, 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 }, { 93954, 10, -4 }, { 8763, 10, -3 }, { 63071, 10, -4 }, { 63071, 10, -4 }, { 71839, 10, -4 }, { 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 }, { 107642, 10, -4 }, { 124131, 10, -4 }, { 130208, 10, -4 }, { 98934, 10, -4 }, { 9502, 10, -3 }, { 112598, 10, -4 }, { 104945, 10, -4 }, { 125132, 10, -4 }, { 119502, 10, -4 } }, y { { -3924, 10, -4 }, { -15514, 10, -4 }, { -47561, 10, -4 }, { 33626, 10, -4 }, { 36816, 10, -4 }, { -25655, 10, -4 }, { 662, 10, -3 }, { -37303, 10, -4 }, { -10996, 10, -4 }, { -3924, 10, -4 }, { -20655, 10, -4 }, { 5314, 10, -4 }, { -35314, 10, -4 }, { -8407, 10, -4 }, { -22585, 10, -4 }, { -27585, 10, -4 }, { -22585, 10, -4 }, { -12585, 10, -4 }, { -12585, 10, -4 }, { -29256, 10, -4 }, { -7585, 10, -4 }, { -38333, 10, -4 }, { -37902, 10, -4 }, { 15858, 10, -4 }, { -42385, 10, -4 }, { -1314, 10, -4 }, { 17164, 10, -4 }, { -44746, 10, -4 }, { -7516, 10, -4 }, { -28023, 10, -4 }, { 283, 10, -3 }, { -46808, 10, -4 }, { 26772, 10, -4 }, { 29, 10, -2 }, { 8108, 10, -4 }, { -36359, 10, -4 }, { -45814, 10, -4 }, { 8924, 10, -4 }, { 28192, 10, -4 }, { 10403, 10, -4 }, { 20102, 10, -4 }, { 43592, 10, -4 }, { 49166, 10, -4 }, { 4615, 10, -3 }, { -5007, 10, -4 }, { 1231, 10, -4 }, { -26644, 10, -4 }, { -20655, 10, -4 }, { 11508, 10, -4 }, { 6656, 10, -4 }, { -33709, 10, -4 }, { -14396, 10, -4 }, { -6803, 10, -4 }, { -2419, 10, -4 }, { -17954, 10, -4 }, { -15685, 10, -4 }, { -37362, 10, -4 }, { -31726, 10, -4 }, { 22053, 10, -4 }, { 172, 10, -2 }, { -38001, 10, -4 }, { -46769, 10, -4 }, { -46769, 10, -4 }, { -5088, 10, -4 }, { -6233, 10, -4 }, { 246, 10, -3 }, { -48886, 10, -4 }, { -4936, 10, -3 }, { -40605, 10, -4 }, { -10678, 10, -4 }, { -22333, 10, -4 }, { 5868, 10, -4 }, { -52441, 10, -4 }, { 5979, 10, -4 }, { -35692, 10, -4 }, { 14308, 10, -4 }, { -50848, 10, -4 }, { -49166, 10, -4 }, { 3178, 10, -4 }, { 5543, 10, -4 }, { 21053, 10, -4 }, { 49379, 10, -4 }, { 42712, 10, -4 }, { 54513, 10, -4 }, { 53416, 10, -4 }, { 47031, 10, -4 }, { 5233, 10, -3 } }, style { annotation { aromatic, aromatic, wedge-up, wedge-down, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 10, 13, 16, 17, 19, 19, 20, 20, 21, 22, 27, 27, 29, 30, 31, 32, 33, 34, 36, 38, 39, 40 }, aid2 { 16, 22, 14, 12, 25, 17, 20, 21, 29, 22, 30, 31, 32, 33, 38, 34, 36, 35, 37, 39, 35, 37, 40, 41, 41 } } } } } }, 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 { 937, 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 6 }, { 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 6 }, { 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 C000048000005801F400001E00000800000D3CE19E0632C6F30C1600A803257254008288202722 2008D821BEECD80F76F2C4B5BB97792AE7C611DAE907B8D9F39E80000100001A40000000020000 348000000000000000'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 "(10S,11S)-10-[[3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl (methyl)amino]methyl]-13-[(1S)-2-hydroxy-1-methyl-ethyl]-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-1 4-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 "(10S,11S)-10-[[3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl (methyl)amino]methyl]-13-[(2S)-1-hydroxypropan-2-yl]-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 "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(10S,11S)-10-[[3,4-dihydro-2H-1,5-ben zodioxepin-6-ylmethyl(methyl)amino]methyl]-13-[(2S)-1-hydroxypropan-2-y l]-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 "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(10S,11S)-10-[[3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl (methyl)amino]methyl]-13-[(2S)-1-hydroxypropan-2-yl]-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 "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(10S,11S)-10-[[3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl (methyl)amino]methyl]-11,16-dimethyl-13-[(2S)-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-o ne" }, { 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 "(10S,11S)-10-[[3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl (methyl)amino]methyl]-13-[(1S)-2-hydroxy-1-methyl-ethyl]-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-1 4-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/C36H43N3O5/c1-24-19-39(25(2)22-40)36(41)34-33(29- 14-7-8-15-30(29)38(34)4)28-13-6-5-11-27(28)23-44-32(24)21-37(3)20-26-12-9-16-3 1-35(26)43-18-10-17-42-31/h5-9,11-16,24-25,32,40H,10,17-23H2,1-4H3/t24-,25-,32 +/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SEJLCTYRTRPGEU-PNRGXICFSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 51, 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 "597.32027148" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C36H43N3O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "597.7" }, { 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=C5C(=CC=C4)OCCCO5) 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=C5C(=CC=C 4)OCCCO5)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 { 764, 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 "597.32027148" } }, count { heavy-atom 44, 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 } } }