PC-Compounds ::= { { id { id cid 67914193 }, 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 }, element { 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, c, c, c, h, 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, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28 }, aid2 { 8, 12, 26, 28, 4, 5, 6, 7, 11, 8, 13, 9, 12, 10, 14, 15, 10, 29, 30, 16, 31, 32, 18, 33, 17, 34, 19, 35, 17, 36, 37, 19, 38, 39, 21, 22, 24, 23, 26, 25, 40, 27, 41, 28, 42, 27, 43, 44, 45, 46 }, order { single, double, double, single, single, single, double, single, double, single, double, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 32018, 10, -4 }, { 45274, 10, -4 }, { 32018, 10, -4 }, { 31857, 10, -4 }, { 23358, 10, -4 }, { 40678, 10, -4 }, { 40838, 10, -4 }, { 23358, 10, -4 }, { 49778, 10, -4 }, { 49858, 10, -4 }, { 22338, 10, -4 }, { 40678, 10, -4 }, { 14418, 10, -4 }, { 40921, 10, -4 }, { 14418, 10, -4 }, { 22171, 10, -4 }, { 31525, 10, -4 }, { 5357, 10, -4 }, { 5357, 10, -4 }, { 27954, 10, -4 }, { 27954, 10, -4 }, { 19014, 10, -4 }, { 19014, 10, -4 }, { 36614, 10, -4 }, { 9953, 10, -4 }, { 36614, 10, -4 }, { 9953, 10, -4 }, { 45274, 10, -4 }, { 55111, 10, -4 }, { 5524, 10, -3 }, { 17029, 10, -4 }, { 46047, 10, -4 }, { 1449, 10, -3 }, { 46302, 10, -4 }, { 1449, 10, -3 }, { 16766, 10, -4 }, { 31501, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 19086, 10, -4 }, { 19086, 10, -4 }, { 36614, 10, -4 }, { 4596, 10, -4 }, { 36614, 10, -4 }, { 4596, 10, -4 }, { 50643, 10, -4 } }, y { { 58167, 10, -4 }, { 96916, 10, -4 }, { 38167, 10, -4 }, { 27752, 10, -4 }, { 43167, 10, -4 }, { 43167, 10, -4 }, { 22475, 10, -4 }, { 53167, 10, -4 }, { 38099, 10, -4 }, { 27683, 10, -4 }, { 22546, 10, -4 }, { 53167, 10, -4 }, { 37821, 10, -4 }, { 11625, 10, -4 }, { 58514, 10, -4 }, { 11697, 10, -4 }, { 62, 10, -2 }, { 42959, 10, -4 }, { 53375, 10, -4 }, { 106915, 10, -4 }, { 96916, 10, -4 }, { 112262, 10, -4 }, { 91569, 10, -4 }, { 111915, 10, -4 }, { 107124, 10, -4 }, { 91916, 10, -4 }, { 96707, 10, -4 }, { 106915, 10, -4 }, { 41261, 10, -4 }, { 24603, 10, -4 }, { 25749, 10, -4 }, { 56267, 10, -4 }, { 31621, 10, -4 }, { 8546, 10, -4 }, { 64713, 10, -4 }, { 866, 10, -3 }, { 0, 10, 0 }, { 39838, 10, -4 }, { 56496, 10, -4 }, { 118462, 10, -4 }, { 85369, 10, -4 }, { 118115, 10, -4 }, { 110244, 10, -4 }, { 85716, 10, -4 }, { 93587, 10, -4 }, { 110015, 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 11, 13, 14, 15, 16, 18, 20, 20, 20, 21, 21, 22, 23, 24, 25 }, aid2 { 8, 12, 26, 28, 4, 5, 6, 7, 11, 8, 13, 9, 12, 10, 14, 15, 10, 16, 18, 17, 19, 17, 19, 21, 22, 24, 23, 26, 25, 27, 28, 27 } } } } } }, 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 { 411, 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 0 }, { 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 '00000371E07B00000000000000000000000000000000000000003C78 C1820000000000F1FE00001C00000000000C08C11E043CC0F2081000A003346744008280203102 2008D8203864980820E2C09191842008608000C8C8071080C00EC0000200001200008000040000 240000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "benzo[k]phenanthridine;isoquinoline" }, { 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 "benzo[k]phenanthridine;isoquinoline" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "benzo[k]phenanthridine;isoquinoline" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "benzo[k]phenanthridine;isoquinoline" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "benzo[k]phenanthridine;isoquinoline" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "benzo[k]phenanthridine;isoquinoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C17H11N.C9H7N/c1-2-6-14-12(5-1)9-10-13-11-18-16-8 -4-3-7-15(16)17(13)14;1-2-4-9-7-10-6-5-8(9)3-1/h1-11H;1-7H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "LOAQRYJNIQZQQB-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 "358.146998583" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C26H18N2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "358.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C2C=NC=CC2=C1.C1=CC=C2C(=C1)C=CC3=C2C4=CC=CC=C4N=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C2C=NC=CC2=C1.C1=CC=C2C(=C1)C=CC3=C2C4=CC=CC=C4N=C3" }, { 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 { 258, 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 "358.146998583" } }, 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 2, tautomers -1 } } }