PC-Compounds ::= { { id { id cid 68862673 }, 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 { br, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 31, 33, 33, 33 }, aid2 { 32, 21, 31, 24, 33, 8, 9, 12, 10, 11, 13, 12, 19, 15, 19, 10, 34, 35, 11, 36, 37, 38, 39, 40, 41, 14, 16, 17, 15, 18, 20, 22, 42, 23, 43, 21, 44, 25, 24, 45, 24, 26, 46, 26, 47, 27, 28, 48, 29, 49, 30, 50, 32, 51, 32, 52, 53, 54, 55, 56, 57, 58 }, order { single, single, single, 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, single, double, double, single, single, double, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, double, single, double, 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, 58 }, conformers { { x { { 107282, 10, -4 }, { 2868, 10, -3 }, { 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 }, { 5532, 10, -3 }, { 72641, 10, -4 }, { 5532, 10, -3 }, { 46381, 10, -4 }, { 72641, 10, -4 }, { 46381, 10, -4 }, { 3732, 10, -3 }, { 72641, 10, -4 }, { 5532, 10, -3 }, { 3732, 10, -3 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 2, 10, 0 }, { 98622, 10, -4 }, { 28718, 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 }, { 7801, 10, -3 }, { 49951, 10, -4 }, { 46453, 10, -4 }, { 46453, 10, -4 }, { 7801, 10, -3 }, { 49951, 10, -4 }, { 63981, 10, -4 }, { 89962, 10, -4 }, { 75932, 10, -4 }, { 103991, 10, -4 }, { 89962, 10, -4 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 }, { 34918, 10, -4 }, { 28742, 10, -4 }, { 22518, 10, -4 } }, y { { 475, 10, -2 }, { 12259, 10, -4 }, { 32742, 10, -4 }, { 25, 10, -2 }, { -175, 10, -2 }, { 175, 10, -2 }, { 325, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { 125, 10, -2 }, { -275, 10, -2 }, { 175, 10, -2 }, { 275, 10, -2 }, { -325, 10, -2 }, { -325, 10, -2 }, { 12153, 10, -4 }, { 275, 10, -2 }, { 32847, 10, -4 }, { 17292, 10, -4 }, { -425, 10, -2 }, { -425, 10, -2 }, { 27708, 10, -4 }, { 325, 10, -2 }, { -475, 10, -2 }, { 275, 10, -2 }, { 425, 10, -2 }, { 325, 10, -2 }, { 475, 10, -2 }, { 17225, 10, -4 }, { 425, 10, -2 }, { 42741, 10, -4 }, { 3326, 10, -4 }, { -3577, 10, -4 }, { -3577, 10, -4 }, { 3326, 10, -4 }, { -11423, 10, -4 }, { -18326, 10, -4 }, { -18326, 10, -4 }, { -11423, 10, -4 }, { -294, 10, -2 }, { -294, 10, -2 }, { 5954, 10, -4 }, { 39046, 10, -4 }, { -456, 10, -2 }, { -456, 10, -2 }, { -537, 10, -2 }, { 213, 10, -2 }, { 456, 10, -2 }, { 294, 10, -2 }, { 537, 10, -2 }, { 22606, 10, -4 }, { 20304, 10, -4 }, { 11844, 10, -4 }, { 42718, 10, -4 }, { 48941, 10, -4 }, { 42765, 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 }, aid1 { 6, 6, 7, 7, 12, 13, 13, 14, 14, 15, 16, 17, 18, 20, 21, 22, 23, 25, 25, 27, 28, 29, 30 }, aid2 { 12, 19, 15, 19, 14, 16, 17, 15, 18, 20, 22, 23, 21, 24, 24, 26, 26, 27, 28, 29, 30, 32, 32 } } } } } }, 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 { 605, 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 '00000371E07BB0000010000000000000000000000000000000003C78 C1020000000000B1F400001E0040000001AC0CC19F0633F6F7081400A003266264008288292122 A40998203EECB88D6EA2C4F9DB94342A6EC01BCAEA37B0D0130E22400102000240004480020400 048000000000000000'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-(4-bromophenyl)-6,7-dimethoxy-4-(4-phenylpiperazin-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 "2021.10.14" }, value sval "2-(4-bromophenyl)-6,7-dimethoxy-4-(4-phenyl-1-piperazinyl) 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-(4-bromophenyl)-6,7-dimethoxy-4-(4-phenylpiperazin-1-yl) 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-(4-bromophenyl)-6,7-dimethoxy-4-(4-phenylpiperazin-1-yl) 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-(4-bromophenyl)-6,7-dimethoxy-4-(4-phenylpiperazin-1-yl) 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-(4-bromophenyl)-6,7-dimethoxy-4-(4-phenylpiperazino)quin azoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C26H25BrN4O2/c1-32-23-16-21-22(17-24(23)33-2)28-2 5(18-8-10-19(27)11-9-18)29-26(21)31-14-12-30(13-15-31)20-6-4-3-5-7-20/h3-11,16 -17H,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 "YKDTVHWFRNMLKZ-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 { 59, 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 "504.11609" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H25BrN4O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "505.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC=C(C=C3)Br)N4CCN(CC4)C5=CC =CC=C5)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC=C(C=C3)Br)N4CCN(CC4)C5=CC =CC=C5)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "504.11609" } }, 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 } } }