PC-Compounds ::= { { id { id cid 53245521 }, 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 }, element { o, o, 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, 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, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 22, 29, 24, 30, 12, 13, 14, 15, 16, 19, 11, 14, 11, 18, 8, 9, 11, 31, 10, 32, 33, 10, 34, 35, 36, 37, 15, 38, 39, 16, 40, 41, 17, 42, 43, 44, 45, 18, 20, 21, 22, 23, 24, 46, 25, 47, 26, 27, 48, 25, 49, 28, 50, 28, 51, 52, 53, 54, 55, 56, 57, 58 }, order { single, single, single, single, single, single, single, single, single, single, single, double, double, 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, single, single, double, double, single, double, single, double, single, single, single, 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 }, conformers { { x { { 81301, 10, -4 }, { 2868, 10, -3 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 9096, 10, -3 }, { 83889, 10, -4 }, { 93549, 10, -4 }, { 72641, 10, -4 }, { 5532, 10, -3 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 5532, 10, -3 }, { 72641, 10, -4 }, { 5532, 10, -3 }, { 5532, 10, -3 }, { 63981, 10, -4 }, { 46381, 10, -4 }, { 46381, 10, -4 }, { 72641, 10, -4 }, { 5532, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 72641, 10, -4 }, { 5532, 10, -3 }, { 63981, 10, -4 }, { 89962, 10, -4 }, { 2, 10, 0 }, { 8211, 10, -3 }, { 89356, 10, -4 }, { 96949, 10, -4 }, { 85494, 10, -4 }, { 77901, 10, -4 }, { 99537, 10, -4 }, { 95153, 10, -4 }, { 532, 10, -2 }, { 49215, 10, -4 }, { 78747, 10, -4 }, { 74762, 10, -4 }, { 49215, 10, -4 }, { 532, 10, -2 }, { 74762, 10, -4 }, { 78747, 10, -4 }, { 46453, 10, -4 }, { 46453, 10, -4 }, { 49951, 10, -4 }, { 31963, 10, -4 }, { 7801, 10, -3 }, { 49951, 10, -4 }, { 63981, 10, -4 }, { 86862, 10, -4 }, { 95331, 10, -4 }, { 93062, 10, -4 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 } }, y { { -2483, 10, -3 }, { 14929, 10, -4 }, { 517, 10, -3 }, { -1483, 10, -3 }, { 2017, 10, -3 }, { 3517, 10, -3 }, { 3517, 10, -3 }, { 32582, 10, -4 }, { 4483, 10, -3 }, { 42241, 10, -4 }, { 3017, 10, -3 }, { 17, 10, -3 }, { 17, 10, -3 }, { 1517, 10, -3 }, { -983, 10, -3 }, { -983, 10, -3 }, { 2017, 10, -3 }, { 3017, 10, -3 }, { -2483, 10, -3 }, { 14824, 10, -4 }, { 35517, 10, -4 }, { -2983, 10, -3 }, { -2983, 10, -3 }, { 19962, 10, -4 }, { 30378, 10, -4 }, { -3983, 10, -3 }, { -3983, 10, -3 }, { -4483, 10, -3 }, { -2983, 10, -3 }, { 19896, 10, -4 }, { 29023, 10, -4 }, { 26593, 10, -4 }, { 30978, 10, -4 }, { 50818, 10, -4 }, { 46434, 10, -4 }, { 40637, 10, -4 }, { 4823, 10, -3 }, { 5996, 10, -4 }, { -906, 10, -4 }, { -906, 10, -4 }, { 5996, 10, -4 }, { -8753, 10, -4 }, { -15656, 10, -4 }, { -15656, 10, -4 }, { -8753, 10, -4 }, { 8624, 10, -4 }, { 41717, 10, -4 }, { -2673, 10, -3 }, { 33499, 10, -4 }, { -4293, 10, -3 }, { -4293, 10, -3 }, { -5103, 10, -3 }, { -35199, 10, -4 }, { -3293, 10, -3 }, { -2446, 10, -3 }, { 25277, 10, -4 }, { 22975, 10, -4 }, { 14514, 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, 14, 17, 17, 18, 19, 19, 20, 21, 22, 23, 24, 26, 27 }, aid2 { 11, 14, 11, 18, 17, 18, 20, 21, 22, 23, 24, 25, 26, 27, 25, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 551, 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 "2021.10.14" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 5 }, { 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 "2021.10.14" }, value binary '00000371E07BB0000000000000000000000000006000000000003C78 81000000000000B1F400001E00000000000D0CC19F0633F6F7081400A003266264008288292122 A00998203F6C988E6EA2C4F9DB9534286CC013D8E827B0C0100E00400100000210000080020000 042000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-cyclobutyl-6-methoxy-4-[4-(2-methoxyphenyl)piperazin-1-y l]quinazoline" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-cyclobutyl-6-methoxy-4-[4-(2-methoxyphenyl)-1-piperaziny l]quinazoline" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-cyclobutyl-6-methoxy-4-[4-(2-methoxyphenyl)piperazin-1-y l]quinazoline" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-cyclobutyl-6-methoxy-4-[4-(2-methoxyphenyl)piperazin-1-y l]quinazoline" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-cyclobutyl-6-methoxy-4-[4-(2-methoxyphenyl)piperazin-1-y l]quinazoline" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-cyclobutyl-6-methoxy-4-[4-(2-methoxyphenyl)piperazino]qu inazoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C24H28N4O2/c1-29-18-10-11-20-19(16-18)24(26-23(25 -20)17-6-5-7-17)28-14-12-27(13-15-28)21-8-3-4-9-22(21)30-2/h3-4,8-11,16-17H,5- 7,12-15H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "CIWKHKMZANVYGH-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 46, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "404.22122615" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H28N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "404.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC2=C(C=C1)N=C(N=C2N3CCN(CC3)C4=CC=CC=C4OC)C5CCC5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC2=C(C=C1)N=C(N=C2N3CCN(CC3)C4=CC=CC=C4OC)C5CCC5" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 507, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "404.22122615" } }, count { heavy-atom 30, 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 } } }