PC-Compounds ::= { { id { id cid 2928803 }, 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 }, element { br, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 13, 13, 13, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 14, 11, 12, 11, 9, 10, 11, 6, 7, 22, 23, 8, 24, 25, 9, 26, 27, 10, 28, 29, 30, 31, 32, 33, 14, 16, 14, 15, 18, 17, 19, 17, 34, 35, 20, 36, 21, 37, 21, 38, 39 }, order { single, single, single, double, 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, double, double, single, single, single, single, single, single, double, single, single } }, 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 }, conformers { { x { { 76112, 10, -4 }, { 58792, 10, -4 }, { 50132, 10, -4 }, { 41472, 10, -4 }, { 2, 10, 0 }, { 25, 10, -1 }, { 23653, 10, -4 }, { 34888, 10, -4 }, { 33209, 10, -4 }, { 42219, 10, -4 }, { 50132, 10, -4 }, { 67452, 10, -4 }, { 84773, 10, -4 }, { 76112, 10, -4 }, { 84773, 10, -4 }, { 67452, 10, -4 }, { 76112, 10, -4 }, { 93712, 10, -4 }, { 93712, 10, -4 }, { 102773, 10, -4 }, { 102773, 10, -4 }, { 14877, 10, -4 }, { 15455, 10, -4 }, { 19075, 10, -4 }, { 25463, 10, -4 }, { 2319, 10, -3 }, { 17523, 10, -4 }, { 32623, 10, -4 }, { 40011, 10, -4 }, { 37754, 10, -4 }, { 30109, 10, -4 }, { 45319, 10, -4 }, { 48143, 10, -4 }, { 62083, 10, -4 }, { 76112, 10, -4 }, { 9364, 10, -3 }, { 9364, 10, -3 }, { 10813, 10, -3 }, { 10813, 10, -3 } }, y { { -11786, 10, -4 }, { -1786, 10, -4 }, { 13214, 10, -4 }, { -1786, 10, -4 }, { -841, 10, -3 }, { -1707, 10, -3 }, { 899, 10, -4 }, { -1856, 10, -3 }, { 3847, 10, -4 }, { -11758, 10, -4 }, { 3214, 10, -4 }, { 3214, 10, -4 }, { 3214, 10, -4 }, { -1786, 10, -4 }, { 13214, 10, -4 }, { 13214, 10, -4 }, { 18214, 10, -4 }, { -2133, 10, -4 }, { 1856, 10, -3 }, { 3005, 10, -4 }, { 13422, 10, -4 }, { -4917, 10, -4 }, { -12627, 10, -4 }, { -18897, 10, -4 }, { -23252, 10, -4 }, { 7082, 10, -4 }, { 1823, 10, -4 }, { -24332, 10, -4 }, { -22053, 10, -4 }, { 8064, 10, -4 }, { 9216, 10, -4 }, { -17128, 10, -4 }, { -9931, 10, -4 }, { 16314, 10, -4 }, { 24414, 10, -4 }, { -8333, 10, -4 }, { 2476, 10, -3 }, { -115, 10, -4 }, { 16542, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 12, 13, 13, 13, 15, 15, 16, 18, 19, 20 }, aid2 { 14, 16, 14, 15, 18, 17, 19, 17, 20, 21, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 355, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07A30000010000000000000000000000000000000003060 00000580000000C15000001E0040000001AC04C19804300EC30004008802204218000208002020 040888000E08A80C262284B11A8C322024C61188AA1790C0B00EA0000110001084004000022000 210800000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(1-bromo-2-naphthyl) azepane-1-carboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-azepanecarboxylic acid (1-bromo-2-naphthalenyl) ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(1-bromonaphthalen-2-yl) azepane-1-carboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(1-bromonaphthalen-2-yl) azepane-1-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(1-bromanylnaphthalen-2-yl) azepane-1-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "azepane-1-carboxylic acid (1-bromo-2-naphthyl) ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C17H18BrNO2/c18-16-14-8-4-3-7-13(14)9-10-15(16)21 -17(20)19-11-5-1-2-6-12-19/h3-4,7-10H,1-2,5-6,11-12H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ATJBOBIRZRRFER-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 48, 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 "347.05209" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H18BrNO2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "348.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CCCN(CC1)C(=O)OC2=C(C3=CC=CC=C3C=C2)Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CCCN(CC1)C(=O)OC2=C(C3=CC=CC=C3C=C2)Br" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 295, 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 "347.05209" } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }