PC-Compounds ::= { { id { id cid 56588704 }, 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 }, element { f, f, f, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 29, 29, 29 }, aid2 { 21, 21, 21, 28, 29, 7, 10, 12, 11, 15, 8, 30, 31, 9, 32, 33, 11, 34, 35, 11, 14, 13, 36, 37, 17, 18, 16, 38, 16, 19, 39, 20, 21, 22, 40, 24, 25, 23, 41, 23, 42, 43, 26, 44, 27, 45, 28, 46, 28, 47, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { 94114, 10, -4 }, { 80497, 10, -4 }, { 84315, 10, -4 }, { 2866, 10, -3 }, { 89561, 10, -4 }, { 71962, 10, -4 }, { 98622, 10, -4 }, { 98622, 10, -4 }, { 89561, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 89446, 10, -4 }, { 98047, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 97932, 10, -4 }, { 106765, 10, -4 }, { 54641, 10, -4 }, { 106534, 10, -4 }, { 89214, 10, -4 }, { 115367, 10, -4 }, { 115251, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 100712, 10, -4 }, { 10473, 10, -3 }, { 10473, 10, -3 }, { 100712, 10, -4 }, { 93497, 10, -4 }, { 85515, 10, -4 }, { 83353, 10, -4 }, { 87258, 10, -4 }, { 71962, 10, -4 }, { 57932, 10, -4 }, { 106837, 10, -4 }, { 106462, 10, -4 }, { 120772, 10, -4 }, { 120584, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -37031, 10, -4 }, { -33213, 10, -4 }, { -19596, 10, -4 }, { 37031, 10, -4 }, { 1684, 10, -4 }, { 22031, 10, -4 }, { 6823, 10, -4 }, { 17239, 10, -4 }, { 22378, 10, -4 }, { 7031, 10, -4 }, { 17031, 10, -4 }, { -8315, 10, -4 }, { -13415, 10, -4 }, { 2031, 10, -4 }, { 17031, 10, -4 }, { 7031, 10, -4 }, { -23414, 10, -4 }, { -8515, 10, -4 }, { 22031, 10, -4 }, { -28514, 10, -4 }, { -28314, 10, -4 }, { -13615, 10, -4 }, { -23614, 10, -4 }, { 32031, 10, -4 }, { 17031, 10, -4 }, { 37031, 10, -4 }, { 22031, 10, -4 }, { 32031, 10, -4 }, { 32031, 10, -4 }, { 986, 10, -4 }, { 7884, 10, -4 }, { 16178, 10, -4 }, { 23076, 10, -4 }, { 27168, 10, -4 }, { 27076, 10, -4 }, { -7168, 10, -4 }, { -14116, 10, -4 }, { -4169, 10, -4 }, { 3931, 10, -4 }, { -2316, 10, -4 }, { -34713, 10, -4 }, { -10577, 10, -4 }, { -26776, 10, -4 }, { 35131, 10, -4 }, { 10831, 10, -4 }, { 43231, 10, -4 }, { 18931, 10, -4 }, { 374, 10, -2 }, { 28931, 10, -4 }, { 26662, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 10, 10, 13, 13, 14, 15, 17, 18, 19, 19, 20, 22, 24, 25, 26, 27 }, aid2 { 11, 15, 11, 14, 17, 18, 16, 16, 20, 22, 24, 25, 23, 23, 26, 27, 28, 28 } } } } } }, 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 { 521, 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 0 }, { 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 4 }, { 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 '00000371E07B21800000000000000000000000000000000000003C78 81000000000000B1D000001F00000000000C0CC19E1632C693081400A003246244008288202132 200898203E7C980C66E2C4B19B94302864C011C8E80790D0E30EA0000000001000004000000000 200000000000000000'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 "6-(4-methoxyphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]- 3,4-dihydro-2H-1,5-naphthyridine" }, { 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 "6-(4-methoxyphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]- 3,4-dihydro-2H-1,5-naphthyridine" }, { 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 "6-(4-methoxyphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]- 3,4-dihydro-2H-1,5-naphthyridine" }, { 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 "6-(4-methoxyphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]- 3,4-dihydro-2H-1,5-naphthyridine" }, { 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 "6-(4-methoxyphenyl)-1-[[2-(trifluoromethyl)phenyl]methyl]- 3,4-dihydro-2H-1,5-naphthyridine" }, { 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 "6-(4-methoxyphenyl)-1-[2-(trifluoromethyl)benzyl]-3,4-dihy dro-2H-1,5-naphthyridine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H21F3N2O/c1-29-18-10-8-16(9-11-18)20-12-13-22- 21(27-20)7-4-14-28(22)15-17-5-2-3-6-19(17)23(24,25)26/h2-3,5-6,8-13H,4,7,14-15 H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZPGKGRJKRIBENB-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 54, 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 "398.16059778" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H21F3N2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "398.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=C(C=C1)C2=NC3=C(C=C2)N(CCC3)CC4=CC=CC=C4C(F)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=C(C=C1)C2=NC3=C(C=C2)N(CCC3)CC4=CC=CC=C4C(F)(F)F" }, { 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 { 254, 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 "398.16059778" } }, count { heavy-atom 29, 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 } } }