PC-Compounds ::= { { id { id cid 69119860 }, 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 }, element { o, o, n, n, n, 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, 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, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 9, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 26, 26, 27, 27, 28, 29, 30, 30, 30, 31, 31, 33, 33, 33, 34 }, aid2 { 25, 30, 24, 33, 12, 13, 16, 14, 15, 17, 16, 28, 19, 28, 8, 9, 31, 34, 11, 32, 34, 14, 35, 36, 15, 37, 38, 39, 40, 41, 42, 18, 20, 21, 19, 22, 23, 26, 43, 27, 44, 24, 45, 25, 46, 25, 29, 47, 29, 48, 49, 32, 31, 50, 51, 52, 53, 54, 55, 56, 57 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, double, triple, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, 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 }, conformers { { x { { 3675, 10, -3 }, { 3675, 10, -3 }, { 71555, 10, -4 }, { 71324, 10, -4 }, { 80731, 10, -4 }, { 71671, 10, -4 }, { 2809, 10, -3 }, { 2, 10, 0 }, { 3618, 10, -3 }, { 70746, 10, -4 }, { 3309, 10, -3 }, { 62838, 10, -4 }, { 80157, 10, -4 }, { 62722, 10, -4 }, { 80041, 10, -4 }, { 71671, 10, -4 }, { 71208, 10, -4 }, { 62731, 10, -4 }, { 62731, 10, -4 }, { 62491, 10, -4 }, { 7981, 10, -3 }, { 54071, 10, -4 }, { 54071, 10, -4 }, { 45411, 10, -4 }, { 45411, 10, -4 }, { 62375, 10, -4 }, { 79694, 10, -4 }, { 80731, 10, -4 }, { 70977, 10, -4 }, { 3675, 10, -3 }, { 2809, 10, -3 }, { 70861, 10, -4 }, { 2809, 10, -3 }, { 2309, 10, -3 }, { 60784, 10, -4 }, { 5672, 10, -3 }, { 8625, 10, -3 }, { 82345, 10, -4 }, { 56629, 10, -4 }, { 60534, 10, -4 }, { 82094, 10, -4 }, { 86159, 10, -4 }, { 57157, 10, -4 }, { 85215, 10, -4 }, { 54071, 10, -4 }, { 54071, 10, -4 }, { 5697, 10, -3 }, { 85028, 10, -4 }, { 86089, 10, -4 }, { 42856, 10, -4 }, { 38871, 10, -4 }, { 21984, 10, -4 }, { 2597, 10, -3 }, { 3119, 10, -3 }, { 22721, 10, -4 }, { 2499, 10, -3 }, { 19446, 10, -4 } }, y { { 29976, 10, -4 }, { 9976, 10, -4 }, { -37, 10, -3 }, { -20368, 10, -4 }, { 14768, 10, -4 }, { 30323, 10, -4 }, { 54976, 10, -4 }, { 60854, 10, -4 }, { 60854, 10, -4 }, { -70365, 10, -4 }, { 70365, 10, -4 }, { -5269, 10, -4 }, { -5469, 10, -4 }, { -15268, 10, -4 }, { -15469, 10, -4 }, { 963, 10, -3 }, { -30368, 10, -4 }, { 14976, 10, -4 }, { 24976, 10, -4 }, { -35267, 10, -4 }, { -35467, 10, -4 }, { 9976, 10, -4 }, { 29976, 10, -4 }, { 14976, 10, -4 }, { 24976, 10, -4 }, { -45266, 10, -4 }, { -45467, 10, -4 }, { 25185, 10, -4 }, { -50366, 10, -4 }, { 39976, 10, -4 }, { 44976, 10, -4 }, { -60366, 10, -4 }, { 14976, 10, -4 }, { 70365, 10, -4 }, { 581, 10, -4 }, { -6275, 10, -4 }, { -6616, 10, -4 }, { 332, 10, -4 }, { -14121, 10, -4 }, { -2107, 10, -3 }, { -21319, 10, -4 }, { -14463, 10, -4 }, { -32105, 10, -4 }, { -3243, 10, -3 }, { 3776, 10, -4 }, { 36176, 10, -4 }, { -48304, 10, -4 }, { -48628, 10, -4 }, { 28305, 10, -4 }, { 389, 10, -2 }, { 45803, 10, -4 }, { 46053, 10, -4 }, { 3915, 10, -3 }, { 20346, 10, -4 }, { 18076, 10, -4 }, { 9607, 10, -4 }, { 75381, 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 }, aid1 { 5, 5, 6, 6, 7, 7, 8, 9, 11, 16, 17, 17, 18, 18, 19, 20, 21, 22, 23, 24, 26, 27 }, aid2 { 16, 28, 19, 28, 8, 9, 34, 11, 34, 18, 20, 21, 19, 22, 23, 26, 27, 24, 25, 25, 29, 29 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 689, 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 10 }, { 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 7 }, { 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 '00000371E07BF0000000000000000000000000000001600000003C78 81000000000000B1FC00001E00080000000C0CE19E0637F6F7081400B20726636400B2882B31A2 A01DD8203EEC988FEEA2C4F9DB973C2AEEC01BCAE82FB0D0130E28400102000240005080020400 048000000000000000'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-[6-methoxy-7-[2-(tetrazol-2-yl)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-[6-methoxy-7-[2-(2-tetrazolyl)ethoxy]-4-quinazolinyl] -1-piperazinyl]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-[6-methoxy-7-[2-(tetrazol-2-yl)ethoxy]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-[6-methoxy-7-[2-(tetrazol-2-yl)ethoxy]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-[6-methoxy-7-[2-(1,2,3,4-tetrazol-2-yl)ethoxy]quinazo lin-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-[6-methoxy-7-[2-(tetrazol-2-yl)ethoxy]quinazolin-4-yl ]piperazino]benzonitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H23N9O2/c1-33-21-12-19-20(13-22(21)34-11-10-32 -28-16-27-29-32)25-15-26-23(19)31-8-6-30(7-9-31)18-4-2-17(14-24)3-5-18/h2-5,12 -13,15-16H,6-11H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RIZDMKXUJFHQDU-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 { 31, 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 "457.19747101" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H23N9O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "457.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C2C(=C1)C(=NC=N2)N3CCN(CC3)C4=CC=C(C=C4)C#N)OCCN5 N=CN=N5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C2C(=C1)C(=NC=N2)N3CCN(CC3)C4=CC=C(C=C4)C#N)OCCN5 N=CN=N5" }, { 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 { 118, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "457.19747101" } }, count { heavy-atom 34, 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 } } }