PC-Compounds ::= { { id { id cid 70019110 }, 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, 62, 63 }, element { o, n, n, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 30, 30, 31, 32 }, aid2 { 19, 23, 8, 9, 17, 13, 14, 18, 15, 16, 20, 18, 31, 22, 31, 33, 10, 34, 35, 11, 36, 37, 12, 38, 39, 12, 40, 41, 42, 43, 15, 44, 45, 16, 46, 47, 48, 49, 50, 51, 19, 52, 53, 21, 54, 55, 24, 25, 22, 26, 27, 27, 28, 29, 56, 30, 57, 28, 58, 59, 60, 32, 61, 32, 62, 63, 33 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, double, single, single, single, double, 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, 62, 63 }, conformers { { x { { 37205, 10, -4 }, { 28641, 10, -4 }, { 72506, 10, -4 }, { 72506, 10, -4 }, { 81166, 10, -4 }, { 72506, 10, -4 }, { 72506, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 37359, 10, -4 }, { 20038, 10, -4 }, { 28718, 10, -4 }, { 63846, 10, -4 }, { 81166, 10, -4 }, { 63846, 10, -4 }, { 81166, 10, -4 }, { 28602, 10, -4 }, { 72506, 10, -4 }, { 37243, 10, -4 }, { 72506, 10, -4 }, { 63846, 10, -4 }, { 63846, 10, -4 }, { 45846, 10, -4 }, { 81166, 10, -4 }, { 63846, 10, -4 }, { 54906, 10, -4 }, { 54906, 10, -4 }, { 45846, 10, -4 }, { 81166, 10, -4 }, { 63846, 10, -4 }, { 81166, 10, -4 }, { 72506, 10, -4 }, { 72506, 10, -4 }, { 39418, 10, -4 }, { 4343, 10, -3 }, { 13898, 10, -4 }, { 17857, 10, -4 }, { 4346, 10, -3 }, { 39502, 10, -4 }, { 1794, 10, -3 }, { 13929, 10, -4 }, { 32722, 10, -4 }, { 24751, 10, -4 }, { 61725, 10, -4 }, { 5774, 10, -3 }, { 87272, 10, -4 }, { 83287, 10, -4 }, { 5774, 10, -3 }, { 61725, 10, -4 }, { 83287, 10, -4 }, { 87272, 10, -4 }, { 22501, 10, -4 }, { 26459, 10, -4 }, { 43345, 10, -4 }, { 39386, 10, -4 }, { 86536, 10, -4 }, { 58476, 10, -4 }, { 54978, 10, -4 }, { 54978, 10, -4 }, { 40488, 10, -4 }, { 86536, 10, -4 }, { 58476, 10, -4 }, { 86536, 10, -4 } }, y { { 27604, 10, -4 }, { 52637, 10, -4 }, { -2637, 10, -4 }, { -22637, 10, -4 }, { 12363, 10, -4 }, { 27363, 10, -4 }, { -72637, 10, -4 }, { 57604, 10, -4 }, { 57671, 10, -4 }, { 67604, 10, -4 }, { 67671, 10, -4 }, { 72637, 10, -4 }, { -7637, 10, -4 }, { -7637, 10, -4 }, { -17637, 10, -4 }, { -17637, 10, -4 }, { 42638, 10, -4 }, { 7363, 10, -4 }, { 37604, 10, -4 }, { -32637, 10, -4 }, { 12363, 10, -4 }, { 22363, 10, -4 }, { 22571, 10, -4 }, { -37637, 10, -4 }, { -37637, 10, -4 }, { 7016, 10, -4 }, { 27709, 10, -4 }, { 12155, 10, -4 }, { -47637, 10, -4 }, { -47637, 10, -4 }, { 22363, 10, -4 }, { -52637, 10, -4 }, { -62637, 10, -4 }, { 5177, 10, -3 }, { 58657, 10, -4 }, { 58771, 10, -4 }, { 51853, 10, -4 }, { 66504, 10, -4 }, { 73422, 10, -4 }, { 73505, 10, -4 }, { 66618, 10, -4 }, { 77371, 10, -4 }, { 77402, 10, -4 }, { -1811, 10, -4 }, { -8714, 10, -4 }, { -8714, 10, -4 }, { -1811, 10, -4 }, { -16561, 10, -4 }, { -23463, 10, -4 }, { -23463, 10, -4 }, { -16561, 10, -4 }, { 43738, 10, -4 }, { 3682, 10, -3 }, { 36504, 10, -4 }, { 43422, 10, -4 }, { -34537, 10, -4 }, { -34537, 10, -4 }, { 817, 10, -4 }, { 33909, 10, -4 }, { 9034, 10, -4 }, { -50737, 10, -4 }, { -50737, 10, -4 }, { 25463, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 18, 20, 20, 21, 21, 22, 23, 23, 24, 25, 26, 29, 30 }, aid2 { 18, 31, 22, 31, 21, 24, 25, 22, 26, 27, 27, 28, 29, 30, 28, 32, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 644, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07BA0000000000000000000000000000000000000003C78 B1020000000000B1F400001E00000000000C0CE19E0635F6F7081400B00726636400A288293122 A009D8203E6C988EEEA2C4F9DB973C28EEC01BD8E82F90D0030E28000002000200005000000400 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[4-[7-[2-(1-piperidyl)ethoxy]quinazolin-4-yl]piperazin-1 -yl]benzonitrile" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[4-[7-[2-(1-piperidinyl)ethoxy]-4-quinazolinyl]-1-pipera zinyl]benzonitrile" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[4-[7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin- 1-yl]benzonitrile" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[4-[7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin- 1-yl]benzonitrile" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[4-[7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin- 1-yl]benzenecarbonitrile" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-[4-[7-(2-piperidinoethoxy)quinazolin-4-yl]piperazino]ben zonitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H30N6O/c27-19-21-4-6-22(7-5-21)31-12-14-32(15- 13-31)26-24-9-8-23(18-25(24)28-20-29-26)33-17-16-30-10-2-1-3-11-30/h4-9,18,20H ,1-3,10-17H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VOSBROFZQZCXFG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, 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 "442.24810960" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H30N6O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "442.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCN(CC1)CCOC2=CC3=C(C=C2)C(=NC=N3)N4CCN(CC4)C5=CC=C(C=C5 )C#N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCN(CC1)CCOC2=CC3=C(C=C2)C(=NC=N3)N4CCN(CC4)C5=CC=C(C=C5 )C#N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 685, 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 "442.24810960" } }, count { heavy-atom 33, 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 } } }