PC-Compounds ::= { { id { id cid 70306513 }, 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, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, b, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, radical { { aid 25, type doublet } } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 14, 15, 15, 16, 16, 17, 19, 20, 20, 21, 21, 22, 22, 23, 24 }, aid2 { 9, 10, 11, 15, 33, 14, 24, 18, 24, 18, 41, 42, 19, 43, 44, 8, 9, 26, 27, 11, 28, 29, 30, 31, 13, 16, 25, 13, 14, 18, 32, 17, 19, 20, 17, 34, 35, 21, 22, 36, 23, 37, 23, 38, 39, 40 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, double, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 89282, 10, -4 }, { 45981, 10, -4 }, { 124202, 10, -4 }, { 133263, 10, -4 }, { 124087, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 54641, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 124202, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 133263, 10, -4 }, { 54641, 10, -4 }, { 67976, 10, -4 }, { 75947, 10, -4 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 84607, 10, -4 }, { 76636, 10, -4 }, { 106603, 10, -4 }, { 45981, 10, -4 }, { 92573, 10, -4 }, { 106603, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 13862, 10, -3 }, { 12942, 10, -3 }, { 118682, 10, -4 }, { 23291, 10, -4 }, { 3403, 10, -3 } }, y { { -2673, 10, -4 }, { 2327, 10, -4 }, { 17673, 10, -4 }, { 2119, 10, -4 }, { -13019, 10, -4 }, { 12327, 10, -4 }, { -2673, 10, -4 }, { 2327, 10, -4 }, { 2327, 10, -4 }, { 2327, 10, -4 }, { -2673, 10, -4 }, { 2327, 10, -4 }, { -2673, 10, -4 }, { 12327, 10, -4 }, { -2673, 10, -4 }, { 12327, 10, -4 }, { 17327, 10, -4 }, { -302, 10, -3 }, { 2327, 10, -4 }, { -12673, 10, -4 }, { -2673, 10, -4 }, { -17673, 10, -4 }, { -12673, 10, -4 }, { 12535, 10, -4 }, { -12673, 10, -4 }, { -7423, 10, -4 }, { -7423, 10, -4 }, { 7076, 10, -4 }, { 7076, 10, -4 }, { 7076, 10, -4 }, { 7076, 10, -4 }, { -8873, 10, -4 }, { 8527, 10, -4 }, { 15427, 10, -4 }, { 23527, 10, -4 }, { -15773, 10, -4 }, { 427, 10, -4 }, { -23873, 10, -4 }, { -15773, 10, -4 }, { 15656, 10, -4 }, { -16181, 10, -4 }, { -16057, 10, -4 }, { 15427, 10, -4 }, { 15427, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 10, 10, 12, 12, 12, 14, 15, 15, 16, 19, 20, 21, 22 }, aid2 { 14, 24, 18, 24, 13, 16, 13, 14, 18, 17, 19, 20, 17, 21, 22, 23, 23 } } } } } }, 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 { 438, 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 3 }, { 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 7 }, { 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 '00000371E27BA0000000000000000000000000000000000000003C60 80000000000000B1F400201E00100000000C0CA19E0635F6F6C81400A003266364008288293122 A009D8203E7C988C6EA2C4F9DB963C28ECD013C8E827B0C0100E00400100000200200080020000 040040000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C18H19BN5O/c19-17(24-16-5-2-1-4-14(16)20)6-3-9-25 -12-7-8-15-13(10-12)18(21)23-11-22-15/h1-2,4-5,7-8,10-11,24H,3,6,9,20H2,(H2,21 ,22,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "OHRFNPDOAHNNLE-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 "332.1682654" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H19BN5O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "332.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "[B]=C(CCCOC1=CC2=C(C=C1)N=CN=C2N)NC3=CC=CC=C3N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "[B]=C(CCCOC1=CC2=C(C=C1)N=CN=C2N)NC3=CC=CC=C3N" }, { 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 { 991, 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 "332.1682654" } }, count { heavy-atom 25, 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 } } }