PC-Compounds ::= { { id { id cid 71758840 }, 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 }, 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, 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, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 30, 32, 32, 33, 34, 34, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41 }, aid2 { 10, 19, 16, 23, 73, 31, 36, 31, 11, 12, 16, 15, 21, 25, 13, 30, 31, 10, 11, 14, 42, 13, 43, 44, 45, 23, 24, 46, 47, 48, 49, 50, 51, 16, 17, 18, 20, 21, 26, 22, 52, 53, 22, 27, 28, 29, 54, 55, 56, 57, 58, 59, 60, 61, 32, 62, 34, 63, 33, 64, 35, 65, 66, 67, 68, 33, 69, 70, 35, 71, 72, 37, 38, 39, 74, 40, 75, 41, 76, 41, 77, 78 }, order { single, single, double, single, single, 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, double, single, single, single, double, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 14, bottom 11, below 42, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 9, bottom 13, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 6, top 23, bottom 24, below 46, 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 }, conformers { { x { { 66115, 10, -4 }, { 68186, 10, -4 }, { 86774, 10, -4 }, { 103598, 10, -4 }, { 87596, 10, -4 }, { 71938, 10, -4 }, { 50363, 10, -4 }, { 89856, 10, -4 }, { 83186, 10, -4 }, { 76115, 10, -4 }, { 80598, 10, -4 }, { 74526, 10, -4 }, { 79942, 10, -4 }, { 92846, 10, -4 }, { 52455, 10, -4 }, { 61115, 10, -4 }, { 43795, 10, -4 }, { 36425, 10, -4 }, { 61115, 10, -4 }, { 43795, 10, -4 }, { 40476, 10, -4 }, { 52455, 10, -4 }, { 84185, 10, -4 }, { 67455, 10, -4 }, { 57041, 10, -4 }, { 26144, 10, -4 }, { 34695, 10, -4 }, { 34527, 10, -4 }, { 52616, 10, -4 }, { 95944, 10, -4 }, { 93683, 10, -4 }, { 2, 10, 0 }, { 2422, 10, -3 }, { 34614, 10, -4 }, { 43635, 10, -4 }, { 107425, 10, -4 }, { 101337, 10, -4 }, { 117339, 10, -4 }, { 105164, 10, -4 }, { 121166, 10, -4 }, { 115078, 10, -4 }, { 84791, 10, -4 }, { 72671, 10, -4 }, { 82203, 10, -4 }, { 86798, 10, -4 }, { 68537, 10, -4 }, { 80212, 10, -4 }, { 73889, 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 }, { 52427, 10, -4 }, { 61182, 10, -4 }, { 61656, 10, -4 }, { 23683, 10, -4 }, { 29362, 10, -4 }, { 37119, 10, -4 }, { 5802, 10, -3 }, { 91025, 10, -4 }, { 99718, 10, -4 }, { 100863, 10, -4 }, { 13836, 10, -4 }, { 20599, 10, -4 }, { 29233, 10, -4 }, { 43659, 10, -4 }, { 92762, 10, -4 }, { 9519, 10, -3 }, { 121113, 10, -4 }, { 10139, 10, -3 }, { 127313, 10, -4 }, { 117451, 10, -4 } }, y { { -1781, 10, -4 }, { -13371, 10, -4 }, { -45418, 10, -4 }, { 19307, 10, -4 }, { 25935, 10, -4 }, { -23512, 10, -4 }, { -3516, 10, -3 }, { 8763, 10, -4 }, { -8852, 10, -4 }, { -1781, 10, -4 }, { -18512, 10, -4 }, { -33171, 10, -4 }, { 7457, 10, -4 }, { -6264, 10, -4 }, { -25442, 10, -4 }, { -20442, 10, -4 }, { -20442, 10, -4 }, { -27112, 10, -4 }, { -10442, 10, -4 }, { -10442, 10, -4 }, { -3619, 10, -3 }, { -5442, 10, -4 }, { -35759, 10, -4 }, { -40242, 10, -4 }, { -42603, 10, -4 }, { -2588, 10, -3 }, { -5373, 10, -4 }, { -44665, 10, -4 }, { 4973, 10, -4 }, { 829, 10, -4 }, { 18002, 10, -4 }, { -34216, 10, -4 }, { -43671, 10, -4 }, { 5043, 10, -4 }, { 10251, 10, -4 }, { 28546, 10, -4 }, { 36479, 10, -4 }, { 29851, 10, -4 }, { 45718, 10, -4 }, { 3909, 10, -3 }, { 47023, 10, -4 }, { -2864, 10, -4 }, { 3374, 10, -4 }, { -245, 10, -2 }, { -18512, 10, -4 }, { -31566, 10, -4 }, { 13652, 10, -4 }, { 8799, 10, -4 }, { -12253, 10, -4 }, { -466, 10, -3 }, { -276, 10, -4 }, { -15811, 10, -4 }, { -13542, 10, -4 }, { -35219, 10, -4 }, { -29583, 10, -4 }, { -35858, 10, -4 }, { -44626, 10, -4 }, { -44626, 10, -4 }, { -46743, 10, -4 }, { -47218, 10, -4 }, { -38462, 10, -4 }, { -2019, 10, -3 }, { -8535, 10, -4 }, { -50298, 10, -4 }, { 8011, 10, -4 }, { -2945, 10, -4 }, { -409, 10, -3 }, { 4603, 10, -4 }, { -33549, 10, -4 }, { -48704, 10, -4 }, { 8122, 10, -4 }, { 16451, 10, -4 }, { -47023, 10, -4 }, { 3567, 10, -3 }, { 24932, 10, -4 }, { 50637, 10, -4 }, { 39899, 10, -4 }, { 52751, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-up, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 9, 10, 12, 15, 17, 18, 18, 20, 20, 21, 22, 26, 27, 28, 29, 32, 34, 36, 36, 37, 38, 39, 40 }, aid2 { 15, 21, 14, 13, 24, 17, 18, 21, 26, 22, 27, 28, 29, 32, 34, 33, 35, 33, 35, 37, 38, 39, 40, 41, 41 } } } } } }, 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 { 881, 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 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 C000000000005801F400001E00000800000D3CE19E0632CEF30C1600A80325725C008288202722 2008D821BE6CD80E76F2C4B5BB9F732866C611D8E90798D9F39E80000000001200000000000000 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 "phenyl N-[[(10S,11S)-13-[(1R)-2-hydroxy-1-methyl-ethyl]-11,16-dimethyl-14-oxo-9-oxa- 13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-1 0-yl]methyl]-N-methyl-carbamate" }, { 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 "N-[[(10S,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethy l-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17, 19,21-heptaen-10-yl]methyl]-N-methylcarbamic acid phenyl ester" }, { 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 "phenyl N-[[(10S,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,1 6-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017, 22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methylcarb amate" }, { 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 "phenyl N-[[(10S,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,1 6-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl ]methyl]-N-methylcarbamate" }, { 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 "phenyl N-[[(10S,11S)-11,16-dimethyl-14-oxidanylidene-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-he ptaen-10-yl]methyl]-N-methyl-carbamate" }, { 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 "N-[[(10S,11S)-13-[(1R)-2-hydroxy-1-methyl-ethyl]-14-keto-1 1,16-dimethyl-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4, 6,17,19,21-heptaen-10-yl]methyl]-N-methyl-carbamic acid phenyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C33H37N3O5/c1-22-18-36(23(2)20-37)32(38)31-30(27- 16-10-11-17-28(27)35(31)4)26-15-9-8-12-24(26)21-40-29(22)19-34(3)33(39)41-25-1 3-6-5-7-14-25/h5-17,22-23,29,37H,18-21H2,1-4H3/t22-,23+,29+/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VZQQNANUZHYWQW-QFWOEDSFSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 49, 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 "555.27332129" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C33H37N3O5" }, { 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)C(=O)OC4=CC=CC=C4)C5=C C=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)C(=O)OC4=CC=C C=C4)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 { 842, 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 "555.27332129" } }, 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 } } }