PC-Compounds ::= { { id { id cid 69230030 }, 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 }, element { 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 18, 27, 19, 28, 9, 15, 10, 17, 21, 24, 7, 8, 11, 9, 13, 15, 17, 16, 11, 12, 29, 14, 21, 18, 30, 20, 22, 32, 19, 31, 33, 19, 23, 24, 34, 25, 35, 26, 36, 37, 26, 38, 39, 40, 41, 42, 43, 44, 45 }, order { single, single, single, single, single, double, double, single, single, double, single, single, double, single, double, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, 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 }, conformers { { x { { 2868, 10, -3 }, { 2868, 10, -3 }, { 63981, 10, -4 }, { 81821, 10, -4 }, { 64044, 10, -4 }, { 63981, 10, -4 }, { 5532, 10, -3 }, { 72641, 10, -4 }, { 5532, 10, -3 }, { 728, 10, -2 }, { 6382, 10, -3 }, { 72762, 10, -4 }, { 46381, 10, -4 }, { 81403, 10, -4 }, { 72641, 10, -4 }, { 46381, 10, -4 }, { 81741, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 81364, 10, -4 }, { 64082, 10, -4 }, { 90363, 10, -4 }, { 90283, 10, -4 }, { 72685, 10, -4 }, { 99404, 10, -4 }, { 99363, 10, -4 }, { 2, 10, 0 }, { 28718, 10, -4 }, { 58415, 10, -4 }, { 46453, 10, -4 }, { 46453, 10, -4 }, { 7801, 10, -3 }, { 87074, 10, -4 }, { 58725, 10, -4 }, { 90315, 10, -4 }, { 90188, 10, -4 }, { 72661, 10, -4 }, { 104773, 10, -4 }, { 104709, 10, -4 }, { 16921, 10, -4 }, { 14619, 10, -4 }, { 23079, 10, -4 }, { 22518, 10, -4 }, { 28742, 10, -4 }, { 34918, 10, -4 } }, y { { -7691, 10, -4 }, { -28174, 10, -4 }, { -27933, 10, -4 }, { 2552, 10, -4 }, { 32726, 10, -4 }, { -7933, 10, -4 }, { -12933, 10, -4 }, { -12933, 10, -4 }, { -22933, 10, -4 }, { 776, 10, -3 }, { 2482, 10, -4 }, { 1776, 10, -3 }, { -7586, 10, -4 }, { 22793, 10, -4 }, { -22933, 10, -4 }, { -28279, 10, -4 }, { -7864, 10, -4 }, { -12725, 10, -4 }, { -23141, 10, -4 }, { 32793, 10, -4 }, { 22726, 10, -4 }, { 17481, 10, -4 }, { 38174, 10, -4 }, { 3776, 10, -3 }, { 22654, 10, -4 }, { 33071, 10, -4 }, { -12658, 10, -4 }, { -38174, 10, -4 }, { 552, 10, -3 }, { -1387, 10, -4 }, { -34479, 10, -4 }, { -26033, 10, -4 }, { -11026, 10, -4 }, { 19606, 10, -4 }, { 11281, 10, -4 }, { 44373, 10, -4 }, { 4396, 10, -3 }, { 19554, 10, -4 }, { 36212, 10, -4 }, { -7277, 10, -4 }, { -15737, 10, -4 }, { -18039, 10, -4 }, { -38198, 10, -4 }, { -44374, 10, -4 }, { -3815, 10, -3 } }, 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, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 12, 12, 13, 14, 14, 16, 18, 20, 20, 22, 23, 25 }, aid2 { 9, 15, 10, 17, 21, 24, 7, 8, 11, 9, 13, 15, 17, 16, 11, 14, 21, 18, 20, 22, 19, 19, 23, 24, 25, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 532, 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 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 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 '00000371E07B30000000000000000000000000000000000000003C78 B1020000000000B1FE00001E00000000000C0CC19E063EC6F2081400A003346744008288203122 2008D8203EEC980D26E2C4F1DB84342A66C019CAE807B0D0F30EA0400102001240004080020400 248000000000000000'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-isoquinolyl)-8,9-dimethoxy-benzo[c][2,7]naphthyridine" }, { 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-isoquinolinyl)-8,9-dimethoxybenzo[c][2,7]naphthyridine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-isoquinolin-4-yl-8,9-dimethoxybenzo[c][2,7]naphthyridine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-isoquinolin-4-yl-8,9-dimethoxybenzo[c][2,7]naphthyridine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-isoquinolin-4-yl-8,9-dimethoxy-benzo[c][2,7]naphthyridine" }, { 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-isoquinolyl)-8,9-dimethoxy-benzo[c][2,7]naphthyridine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C23H17N3O2/c1-27-22-8-18-17-7-20(19-13-24-10-14-5 -3-4-6-16(14)19)25-11-15(17)12-26-21(18)9-23(22)28-2/h3-13H,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "OZDSJYLSHXPQFI-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 { 42, 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 "367.132076794" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C23H17N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "367.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=C(C=C2C(=C1)C3=CC(=NC=C3C=N2)C4=CN=CC5=CC=CC=C54)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=C(C=C2C(=C1)C3=CC(=NC=C3C=N2)C4=CN=CC5=CC=CC=C54)OC" }, { 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 { 571, 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 "367.132076794" } }, count { heavy-atom 28, 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 } } }