PC-Compounds ::= { { id { id cid 21002832 }, 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 }, element { 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, 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, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 23, 23, 23, 24, 25, 25, 25 }, aid2 { 22, 25, 6, 7, 11, 8, 9, 10, 11, 21, 15, 21, 8, 26, 27, 9, 28, 29, 30, 31, 32, 33, 13, 14, 12, 15, 17, 16, 34, 18, 35, 20, 19, 23, 22, 36, 19, 37, 38, 24, 39, 40, 24, 41, 42, 43, 44, 45, 46, 47 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, double, 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 }, conformers { { x { { 2868, 10, -3 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 5532, 10, -3 }, { 72641, 10, -4 }, { 5532, 10, -3 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 5532, 10, -3 }, { 72641, 10, -4 }, { 5532, 10, -3 }, { 5532, 10, -3 }, { 72641, 10, -4 }, { 46381, 10, -4 }, { 5532, 10, -3 }, { 63981, 10, -4 }, { 46381, 10, -4 }, { 72641, 10, -4 }, { 3732, 10, -3 }, { 81301, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 532, 10, -2 }, { 49215, 10, -4 }, { 78747, 10, -4 }, { 74762, 10, -4 }, { 49215, 10, -4 }, { 532, 10, -2 }, { 74762, 10, -4 }, { 78747, 10, -4 }, { 7801, 10, -3 }, { 49951, 10, -4 }, { 46453, 10, -4 }, { 49951, 10, -4 }, { 63981, 10, -4 }, { 46453, 10, -4 }, { 7801, 10, -3 }, { 78201, 10, -4 }, { 86671, 10, -4 }, { 84401, 10, -4 }, { 31963, 10, -4 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 } }, y { { 19585, 10, -4 }, { 9827, 10, -4 }, { -10173, 10, -4 }, { 24827, 10, -4 }, { 39827, 10, -4 }, { 4827, 10, -4 }, { 4827, 10, -4 }, { -5173, 10, -4 }, { -5173, 10, -4 }, { -20173, 10, -4 }, { 19827, 10, -4 }, { 24827, 10, -4 }, { -25173, 10, -4 }, { -25173, 10, -4 }, { 34827, 10, -4 }, { -35173, 10, -4 }, { 1948, 10, -3 }, { -35173, 10, -4 }, { -40173, 10, -4 }, { 40173, 10, -4 }, { 34827, 10, -4 }, { 24618, 10, -4 }, { -40173, 10, -4 }, { 35035, 10, -4 }, { 24552, 10, -4 }, { 10653, 10, -4 }, { 375, 10, -3 }, { 375, 10, -3 }, { 10653, 10, -4 }, { -4097, 10, -4 }, { -10999, 10, -4 }, { -10999, 10, -4 }, { -4097, 10, -4 }, { -22073, 10, -4 }, { -22073, 10, -4 }, { 1328, 10, -3 }, { -38273, 10, -4 }, { -46373, 10, -4 }, { 46373, 10, -4 }, { 37927, 10, -4 }, { -45543, 10, -4 }, { -43273, 10, -4 }, { -34804, 10, -4 }, { 38156, 10, -4 }, { 29933, 10, -4 }, { 27631, 10, -4 }, { 1917, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 10, 10, 11, 12, 12, 13, 14, 15, 16, 17, 18, 20, 22 }, aid2 { 11, 21, 15, 21, 13, 14, 12, 15, 17, 16, 18, 20, 19, 22, 19, 24, 24 } } } } } }, 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 { 426, 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 5 }, { 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 3 }, { 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 81000000000000B1F400001E00000000000C0CC19E0637F6F7081400A003266364008288293122 A009D8203E6C988C6EA2C4F9DB9434286CC013C8E827B0C0100E00400140000200000080028000 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 "6-methoxy-4-[4-(m-tolyl)piperazin-1-yl]quinazoline" }, { 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 "6-methoxy-4-[4-(3-methylphenyl)-1-piperazinyl]quinazoline" }, { 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 "6-methoxy-4-[4-(3-methylphenyl)piperazin-1-yl]quinazoline" }, { 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 "6-methoxy-4-[4-(3-methylphenyl)piperazin-1-yl]quinazoline" }, { 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 "6-methoxy-4-[4-(3-methylphenyl)piperazin-1-yl]quinazoline" }, { 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 "6-methoxy-4-[4-(m-tolyl)piperazino]quinazoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H22N4O/c1-15-4-3-5-16(12-15)23-8-10-24(11-9-23 )20-18-13-17(25-2)6-7-19(18)21-14-22-20/h3-7,12-14H,8-11H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PFHDVJQDTRTRSZ-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 { 39, 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 "334.17936134" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H22N4O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "334.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=CC=C1)N2CCN(CC2)C3=NC=NC4=C3C=C(C=C4)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=CC=C1)N2CCN(CC2)C3=NC=NC4=C3C=C(C=C4)OC" }, { 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 { 415, 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 "334.17936134" } }, 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 } } }