PC-Compound ::= { 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, 36, 37, 11, 34, 35, 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 { { 2, 10, 0 }, { 98602, 10, -4 }, { 98602, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 80901, 10, -4 }, { 54641, 10, -4 }, { 80901, 10, -4 }, { 89962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 89962, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 107282, 10, -4 }, { 2866, 10, -3 }, { 98564, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 80829, 10, -4 }, { 80829, 10, -4 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 110361, 10, -4 }, { 112663, 10, -4 }, { 104203, 10, -4 }, { 104764, 10, -4 }, { 9854, 10, -3 }, { 92364, 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 }, { -3577, 10, -4 }, { 3326, 10, -4 }, { 3326, 10, -4 }, { -3577, 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 }, { 11844, 10, -4 }, { 20304, 10, -4 }, { 22606, 10, -4 }, { 42765, 10, -4 }, { 48941, 10, -4 }, { 42718, 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 "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 605, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371E07BB0000010000000000000000000000000000000003C78C1 020000000000B1F400001E0040000001AC0CC19F0633F6F7081400A003266264008288292122A4 0998203EECB88D6EA2C4F9DB94342A6EC01BCAEA37B0D0130E2240010200024000448002040004 8000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-(4-bromophenyl)-6,7-dimethoxy-4-(4-phenylpiperazin-1-yl)qu inazoline" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-(4-bromophenyl)-6,7-dimethoxy-4-(4-phenyl-1-piperazinyl)qu inazoline" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-(4-bromophenyl)-6,7-dimethoxy-4-(4-phenylpiperazin-1-yl)qu inazoline" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-(4-bromophenyl)-6,7-dimethoxy-4-(4-phenylpiperazin-1-yl)qu inazoline" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-(4-bromophenyl)-6,7-dimethoxy-4-(4-phenylpiperazino)quinaz oline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C26H25BrN4O2/c1-32-23-16-21-22(17-24(23)33-2)28-25( 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/h3-11,16-1 7H,12-15H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "YKDTVHWFRNMLKZ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.11.26" }, value fval { 59, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 504116088, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C26H25BrN4O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5054063, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC=C(C=C3)Br)N4CCN(CC4)C5=CC=C C=C5)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC=C(C=C3)Br)N4CCN(CC4)C5=CC=C C=C5)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 507, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 504116088, 10, -6 } } }, 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 } }