PC-Compounds ::= { { id { id cid 4598984 }, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, element { n, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 33, 34, 35, 35, 35 }, aid2 { 5, 7, 10, 10, 17, 16, 17, 22, 26, 6, 36, 37, 8, 38, 39, 9, 40, 41, 9, 11, 12, 13, 14, 42, 15, 43, 16, 44, 15, 45, 46, 18, 19, 20, 22, 24, 25, 21, 47, 23, 26, 48, 27, 28, 29, 49, 30, 50, 51, 32, 52, 33, 53, 34, 54, 34, 55, 32, 33, 35, 56, 57, 58, 59, 60, 61 }, order { single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 55321, 10, -4 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 98622, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 63981, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 72641, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 89962, 10, -4 }, { 72641, 10, -4 }, { 98622, 10, -4 }, { 107282, 10, -4 }, { 89962, 10, -4 }, { 115942, 10, -4 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 107282, 10, -4 }, { 124603, 10, -4 }, { 115942, 10, -4 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 133263, 10, -4 }, { 133263, 10, -4 }, { 124603, 10, -4 }, { 72641, 10, -4 }, { 141923, 10, -4 }, { 61426, 10, -4 }, { 57441, 10, -4 }, { 50646, 10, -4 }, { 42675, 10, -4 }, { 42675, 10, -4 }, { 50646, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 72641, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 98622, 10, -4 }, { 84592, 10, -4 }, { 58612, 10, -4 }, { 86671, 10, -4 }, { 112651, 10, -4 }, { 124603, 10, -4 }, { 110573, 10, -4 }, { 58612, 10, -4 }, { 86671, 10, -4 }, { 138632, 10, -4 }, { 124603, 10, -4 }, { 72641, 10, -4 }, { 138823, 10, -4 }, { 147292, 10, -4 }, { 145023, 10, -4 } }, y { { 17327, 10, -4 }, { 2327, 10, -4 }, { 2327, 10, -4 }, { 32327, 10, -4 }, { 27327, 10, -4 }, { 32327, 10, -4 }, { 12327, 10, -4 }, { 27327, 10, -4 }, { 17327, 10, -4 }, { 12327, 10, -4 }, { 32673, 10, -4 }, { 1198, 10, -3 }, { 17327, 10, -4 }, { 27535, 10, -4 }, { 17118, 10, -4 }, { 12327, 10, -4 }, { -2673, 10, -4 }, { 17327, 10, -4 }, { -12673, 10, -4 }, { 12327, 10, -4 }, { 17327, 10, -4 }, { 27327, 10, -4 }, { 12327, 10, -4 }, { -17673, 10, -4 }, { -17673, 10, -4 }, { 27327, 10, -4 }, { 17327, 10, -4 }, { 2327, 10, -4 }, { -27673, 10, -4 }, { -27673, 10, -4 }, { 2327, 10, -4 }, { 12327, 10, -4 }, { -2673, 10, -4 }, { -32673, 10, -4 }, { -2673, 10, -4 }, { 2625, 10, -3 }, { 33153, 10, -4 }, { 37076, 10, -4 }, { 37076, 10, -4 }, { 7577, 10, -4 }, { 7577, 10, -4 }, { 38873, 10, -4 }, { 578, 10, -3 }, { 23527, 10, -4 }, { 30656, 10, -4 }, { 13998, 10, -4 }, { 6127, 10, -4 }, { 30427, 10, -4 }, { -14573, 10, -4 }, { -14573, 10, -4 }, { 30427, 10, -4 }, { 23527, 10, -4 }, { -773, 10, -4 }, { -30773, 10, -4 }, { -30773, 10, -4 }, { 15427, 10, -4 }, { -8873, 10, -4 }, { -38873, 10, -4 }, { -8043, 10, -4 }, { -5773, 10, -4 }, { 2696, 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 }, aid1 { 2, 2, 3, 3, 4, 4, 8, 8, 9, 10, 11, 12, 13, 14, 18, 18, 19, 19, 20, 21, 23, 23, 24, 25, 27, 28, 29, 30, 31, 31 }, aid2 { 10, 17, 16, 17, 22, 26, 9, 11, 12, 13, 14, 15, 16, 15, 20, 22, 24, 25, 21, 26, 27, 28, 29, 30, 32, 33, 34, 34, 32, 33 } } } } } }, 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 { 654, 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 4 }, { 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 4 }, { 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 '00000371E07B80000000000000000000000000000000000000003C78 F1020000000000B1F400001C00000000000C08C11F043FB097081000A003366764008280293102 A009D8203864988828E2C0D9D1842408688002C8C8271080C00EC0000000001000008000000000 200000000000000000'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-[2-phenyl-6-[5-(p-tolyl)-3-pyridyl]pyrimidin-4-yl]-3,4-d ihydro-1H-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 "2-[6-[5-(4-methylphenyl)-3-pyridinyl]-2-phenyl-4-pyrimidin yl]-3,4-dihydro-1H-isoquinoline" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[6-[5-(4-methylphenyl)pyridin-3-yl]-2-phenylpyrimidin-4- yl]-3,4-dihydro-1H-isoquinoline" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[6-[5-(4-methylphenyl)pyridin-3-yl]-2-phenylpyrimidin-4- yl]-3,4-dihydro-1H-isoquinoline" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[6-[5-(4-methylphenyl)pyridin-3-yl]-2-phenyl-pyrimidin-4 -yl]-3,4-dihydro-1H-isoquinoline" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[2-phenyl-6-[5-(p-tolyl)-3-pyridyl]pyrimidin-4-yl]-3,4-d ihydro-1H-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/C31H26N4/c1-22-11-13-24(14-12-22)27-17-28(20-32-1 9-27)29-18-30(34-31(33-29)25-8-3-2-4-9-25)35-16-15-23-7-5-6-10-26(23)21-35/h2- 14,17-20H,15-16,21H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "VWLRXJRKEHJRQX-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 { 64, 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 "454.21574685" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C31H26N4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "454.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC=C(C=C1)C2=CC(=CN=C2)C3=CC(=NC(=N3)C4=CC=CC=C4)N5CCC 6=CC=CC=C6C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC=C(C=C1)C2=CC(=CN=C2)C3=CC(=NC(=N3)C4=CC=CC=C4)N5CCC 6=CC=CC=C6C5" }, { 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 { 419, 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 "454.21574685" } }, count { heavy-atom 35, 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 } } }