PC-Compounds ::= { { id { id cid 9879175 }, 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 }, element { o, o, o, n, n, n, 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 }, charge { { aid 2, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21 }, aid2 { 13, 44, 6, 6, 7, 12, 26, 10, 18, 19, 20, 8, 9, 22, 13, 14, 15, 10, 23, 24, 11, 25, 12, 16, 17, 27, 28, 29, 30, 31, 32, 33, 34, 20, 35, 21, 36, 37, 38, 39, 40, 41, 42, 21, 43 }, order { single, single, single, double, 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, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 9, below 22, parity any, type tetrahedral }, tetrahedral { center 10, above 5, top 9, bottom 11, below 25, parity any, 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 }, conformers { { x { { 98622, 10, -4 }, { 2, 10, 0 }, { 28718, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 2868, 10, -3 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 5532, 10, -3 }, { 5532, 10, -3 }, { 89962, 10, -4 }, { 86301, 10, -4 }, { 76301, 10, -4 }, { 46381, 10, -4 }, { 46381, 10, -4 }, { 72641, 10, -4 }, { 5532, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 72641, 10, -4 }, { 78747, 10, -4 }, { 74762, 10, -4 }, { 6935, 10, -3 }, { 63981, 10, -4 }, { 85976, 10, -4 }, { 93947, 10, -4 }, { 91671, 10, -4 }, { 89401, 10, -4 }, { 80932, 10, -4 }, { 70932, 10, -4 }, { 73201, 10, -4 }, { 81671, 10, -4 }, { 46453, 10, -4 }, { 46453, 10, -4 }, { 75741, 10, -4 }, { 7801, 10, -3 }, { 69541, 10, -4 }, { 58421, 10, -4 }, { 49951, 10, -4 }, { 5222, 10, -3 }, { 31963, 10, -4 }, { 103991, 10, -4 } }, y { { -1317, 10, -3 }, { 2105, 10, -4 }, { 17072, 10, -4 }, { -1317, 10, -3 }, { 1683, 10, -3 }, { 7072, 10, -4 }, { -817, 10, -3 }, { -1317, 10, -3 }, { 183, 10, -3 }, { 683, 10, -3 }, { 183, 10, -3 }, { -817, 10, -3 }, { -1817, 10, -3 }, { -451, 10, -3 }, { -2183, 10, -3 }, { 7177, 10, -4 }, { -13516, 10, -4 }, { 2183, 10, -3 }, { 2183, 10, -3 }, { 2038, 10, -4 }, { -8378, 10, -4 }, { -1437, 10, -3 }, { 754, 10, -4 }, { 7656, 10, -4 }, { 993, 10, -3 }, { -1937, 10, -3 }, { -22919, 10, -4 }, { -22919, 10, -4 }, { -761, 10, -3 }, { 86, 10, -3 }, { -141, 10, -3 }, { -1873, 10, -3 }, { -272, 10, -2 }, { -2493, 10, -3 }, { 13376, 10, -4 }, { -19716, 10, -4 }, { 16461, 10, -4 }, { 2493, 10, -3 }, { 272, 10, -2 }, { 272, 10, -2 }, { 2493, 10, -3 }, { 16461, 10, -4 }, { -11499, 10, -4 }, { -1627, 10, -3 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 10, 11, 11, 12, 16, 17, 20 }, aid2 { 8, 5, 12, 16, 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 { 381, 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 5 }, { 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 2 }, { 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 3 }, { 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 '00000371E07330000000000000000000000000000000000000003C40 00000000000000B10000001E00140800000E28E1980632C083D042008102244243008200002102 0028888008648A083022C0D191846008669000C8C80790D0E30F00008040000200000001008000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-(dimethylamino)-6-nitro-1,2,3,4-tetrahydroquinolin-2- yl]-2-methyl-propan-1-ol" }, { 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 "2-[4-(dimethylamino)-6-nitro-1,2,3,4-tetrahydroquinolin-2- yl]-2-methyl-1-propanol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-(dimethylamino)-6-nitro-1,2,3,4-tetrahydroquinolin-2- yl]-2-methylpropan-1-ol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-(dimethylamino)-6-nitro-1,2,3,4-tetrahydroquinolin-2- yl]-2-methylpropan-1-ol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-(dimethylamino)-6-nitro-1,2,3,4-tetrahydroquinolin-2- yl]-2-methyl-propan-1-ol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-(dimethylamino)-6-nitro-1,2,3,4-tetrahydroquinolin-2- yl]-2-methyl-propan-1-ol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C15H23N3O3/c1-15(2,9-19)14-8-13(17(3)4)11-7-10(18 (20)21)5-6-12(11)16-14/h5-7,13-14,16,19H,8-9H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "YNYAUBNZRZVNLX-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 { 23, 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 "293.17394160" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C15H23N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "293.36" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)(CO)C1CC(C2=C(N1)C=CC(=C2)[N+](=O)[O-])N(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)(CO)C1CC(C2=C(N1)C=CC(=C2)[N+](=O)[O-])N(C)C" }, { 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 { 813, 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 "293.17394160" } }, count { heavy-atom 21, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }