PC-Compounds ::= { { id { id cid 67265211 }, 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, o, o, 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, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 23, 9, 14, 12, 18, 11, 25, 8, 17, 48, 49, 50, 8, 10, 12, 13, 11, 13, 11, 30, 15, 31, 16, 32, 33, 17, 34, 19, 20, 35, 23, 24, 21, 36, 22, 37, 26, 38, 26, 39, 27, 28, 40, 41, 42, 43, 44, 29, 45, 29, 46, 47 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { 8359, 10, -3 }, { 3135, 10, -3 }, { 66155, 10, -4 }, { 3135, 10, -3 }, { 6627, 10, -3 }, { 4874, 10, -3 }, { 57331, 10, -4 }, { 57331, 10, -4 }, { 4001, 10, -3 }, { 48671, 10, -4 }, { 4001, 10, -3 }, { 6627, 10, -3 }, { 48671, 10, -4 }, { 3135, 10, -3 }, { 75331, 10, -4 }, { 2269, 10, -3 }, { 75331, 10, -4 }, { 74756, 10, -4 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 83474, 10, -4 }, { 74641, 10, -4 }, { 3135, 10, -3 }, { 5369, 10, -4 }, { 92076, 10, -4 }, { 83243, 10, -4 }, { 9196, 10, -3 }, { 48671, 10, -4 }, { 48671, 10, -4 }, { 33471, 10, -4 }, { 37456, 10, -4 }, { 80688, 10, -4 }, { 80688, 10, -4 }, { 1403, 10, -3 }, { 28059, 10, -4 }, { 0, 10, 0 }, { 1403, 10, -3 }, { 69236, 10, -4 }, { 3755, 10, -3 }, { 3135, 10, -3 }, { 2515, 10, -3 }, { 0, 10, 0 }, { 97481, 10, -4 }, { 83171, 10, -4 }, { 97293, 10, -4 }, { 5411, 10, -3 }, { 43371, 10, -4 }, { 4874, 10, -3 } }, y { { 56747, 10, -4 }, { 362, 10, -2 }, { 66546, 10, -4 }, { 562, 10, -2 }, { 35853, 10, -4 }, { 119279, 10, -4 }, { 512, 10, -2 }, { 412, 10, -2 }, { 412, 10, -2 }, { 562, 10, -2 }, { 512, 10, -2 }, { 56547, 10, -4 }, { 362, 10, -2 }, { 262, 10, -2 }, { 51408, 10, -4 }, { 212, 10, -2 }, { 40992, 10, -4 }, { 71646, 10, -4 }, { 262, 10, -2 }, { 112, 10, -2 }, { 212, 10, -2 }, { 62, 10, -2 }, { 66746, 10, -4 }, { 81645, 10, -4 }, { 662, 10, -2 }, { 112, 10, -2 }, { 71846, 10, -4 }, { 86745, 10, -4 }, { 81845, 10, -4 }, { 624, 10, -2 }, { 3, 10, 0 }, { 20374, 10, -4 }, { 27277, 10, -4 }, { 54529, 10, -4 }, { 37871, 10, -4 }, { 324, 10, -2 }, { 81, 10, -2 }, { 243, 10, -2 }, { 0, 10, 0 }, { 84683, 10, -4 }, { 662, 10, -2 }, { 724, 10, -2 }, { 662, 10, -2 }, { 81, 10, -2 }, { 68808, 10, -4 }, { 92944, 10, -4 }, { 85007, 10, -4 }, { 122379, 10, -4 }, { 122379, 10, -4 }, { 113079, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 7, 7, 7, 8, 9, 9, 10, 12, 15, 16, 16, 18, 18, 19, 20, 21, 22, 23, 24, 27, 28 }, aid2 { 8, 17, 8, 10, 12, 13, 11, 13, 11, 15, 17, 19, 20, 23, 24, 21, 22, 26, 26, 27, 28, 29, 29 } } } } } }, 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 { 473, 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 6 }, { 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 1 }, { 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 6 }, { 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 '00000371E07B31000000000000000000000000000000000000003C60 C1000000000000B1F400001F00100000000C0CE19E0E3EC6F2081400A003346744008288203122 2008D8203EEC980D26E2C4B19B86382AE6C019CAE807F0F0BF0E20400102000240004080020400 048000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ammonia;7-benzyloxy-4-(2-fluorophenoxy)-6-methoxy-quinoline" }, { 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 "ammonia;4-(2-fluorophenoxy)-6-methoxy-7-phenylmethoxyquino line" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "azane;4-(2-fluorophenoxy)-6-methoxy-7-phenylmethoxyquinoli ne" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "azane;4-(2-fluorophenoxy)-6-methoxy-7-phenylmethoxyquinoli ne" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "azane;4-(2-fluoranylphenoxy)-6-methoxy-7-phenylmethoxy-qui noline" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ammonia;7-benzoxy-4-(2-fluorophenoxy)-6-methoxy-quinoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C23H18FNO3.H3N/c1-26-22-13-17-19(14-23(22)27-15-1 6-7-3-2-4-8-16)25-12-11-20(17)28-21-10-6-5-9-18(21)24;/h2-14H,15H2,1H3;1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "MEPMEYJIWGKDLA-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "392.15362070" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C23H21FN2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "392.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=CC2=C(C=CN=C2C=C1OCC3=CC=CC=C3)OC4=CC=CC=C4F.N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=CC2=C(C=CN=C2C=C1OCC3=CC=CC=C3)OC4=CC=CC=C4F.N" }, { 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 { 416, 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 "392.15362070" } }, 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 2, tautomers -1 } } }