PC-Compounds ::= { { id { id cid 22997397 }, 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, 59, 60, 61, 62, 63, 64, 65 }, element { cl, cl, cl, 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, 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, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 34, 36, 36, 36 }, aid2 { 35, 64, 65, 24, 34, 25, 36, 10, 11, 14, 12, 13, 15, 15, 20, 18, 20, 12, 37, 38, 13, 39, 40, 41, 42, 43, 44, 17, 45, 46, 16, 18, 19, 21, 22, 23, 24, 47, 26, 27, 48, 28, 49, 25, 50, 25, 30, 31, 29, 51, 29, 52, 53, 32, 54, 33, 55, 35, 56, 35, 57, 58, 59, 60, 61, 62, 63 }, order { single, single, 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, single, single, single, single, double, double, single, double, single, single, single, single, single, double, single, single, single, double, double, single, double, single, single, 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, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { 122773, 10, -4 }, { 0, 10, 0 }, { 71441, 10, -4 }, { 4417, 10, -3 }, { 4417, 10, -3 }, { 79472, 10, -4 }, { 79472, 10, -4 }, { 88132, 10, -4 }, { 79472, 10, -4 }, { 88132, 10, -4 }, { 70811, 10, -4 }, { 88132, 10, -4 }, { 70811, 10, -4 }, { 79472, 10, -4 }, { 79472, 10, -4 }, { 70811, 10, -4 }, { 88132, 10, -4 }, { 70811, 10, -4 }, { 61872, 10, -4 }, { 88132, 10, -4 }, { 96792, 10, -4 }, { 88132, 10, -4 }, { 61872, 10, -4 }, { 52811, 10, -4 }, { 52811, 10, -4 }, { 96792, 10, -4 }, { 105452, 10, -4 }, { 96792, 10, -4 }, { 105452, 10, -4 }, { 96792, 10, -4 }, { 105452, 10, -4 }, { 105452, 10, -4 }, { 114113, 10, -4 }, { 35491, 10, -4 }, { 114113, 10, -4 }, { 44209, 10, -4 }, { 90252, 10, -4 }, { 94238, 10, -4 }, { 64706, 10, -4 }, { 68691, 10, -4 }, { 94238, 10, -4 }, { 90252, 10, -4 }, { 68691, 10, -4 }, { 64706, 10, -4 }, { 73366, 10, -4 }, { 77351, 10, -4 }, { 61944, 10, -4 }, { 96792, 10, -4 }, { 82762, 10, -4 }, { 61944, 10, -4 }, { 110822, 10, -4 }, { 96792, 10, -4 }, { 110822, 10, -4 }, { 91423, 10, -4 }, { 105452, 10, -4 }, { 105452, 10, -4 }, { 119482, 10, -4 }, { 3857, 10, -3 }, { 3011, 10, -3 }, { 32412, 10, -4 }, { 50409, 10, -4 }, { 44233, 10, -4 }, { 38009, 10, -4 }, { 1, 10, 0 }, { 81441, 10, -4 } }, y { { 1012, 10, -2 }, { 63755, 10, -4 }, { 12751, 10, -3 }, { 65958, 10, -4 }, { 86442, 10, -4 }, { 362, 10, -2 }, { 562, 10, -2 }, { 712, 10, -2 }, { 862, 10, -2 }, { 412, 10, -2 }, { 412, 10, -2 }, { 512, 10, -2 }, { 512, 10, -2 }, { 262, 10, -2 }, { 662, 10, -2 }, { 712, 10, -2 }, { 212, 10, -2 }, { 812, 10, -2 }, { 65853, 10, -4 }, { 812, 10, -2 }, { 262, 10, -2 }, { 112, 10, -2 }, { 86547, 10, -4 }, { 70992, 10, -4 }, { 81408, 10, -4 }, { 862, 10, -2 }, { 212, 10, -2 }, { 62, 10, -2 }, { 112, 10, -2 }, { 962, 10, -2 }, { 812, 10, -2 }, { 1012, 10, -2 }, { 862, 10, -2 }, { 70925, 10, -4 }, { 962, 10, -2 }, { 96441, 10, -4 }, { 35374, 10, -4 }, { 42277, 10, -4 }, { 42277, 10, -4 }, { 35374, 10, -4 }, { 50123, 10, -4 }, { 57026, 10, -4 }, { 57026, 10, -4 }, { 50123, 10, -4 }, { 27277, 10, -4 }, { 20374, 10, -4 }, { 59654, 10, -4 }, { 324, 10, -2 }, { 81, 10, -2 }, { 92746, 10, -4 }, { 243, 10, -2 }, { 0, 10, 0 }, { 81, 10, -2 }, { 993, 10, -2 }, { 75, 10, -1 }, { 1074, 10, -2 }, { 831, 10, -2 }, { 76306, 10, -4 }, { 74004, 10, -4 }, { 65544, 10, -4 }, { 96418, 10, -4 }, { 102641, 10, -4 }, { 96465, 10, -4 }, { 63755, 10, -4 }, { 12751, 10, -3 } }, 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 { 8, 8, 9, 9, 15, 16, 16, 17, 17, 18, 19, 21, 22, 23, 24, 26, 26, 27, 28, 30, 31, 32, 33 }, aid2 { 15, 20, 18, 20, 16, 18, 19, 21, 22, 23, 24, 27, 28, 25, 25, 30, 31, 29, 29, 32, 33, 35, 35 } } } } } }, 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 { 62, 10, 1 } }, { 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 2 }, { 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 6 }, { 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 '00000371E07BB0000600000000000000000000000000000000003C78 C1020000000000B1F400001E02000000000C0EC19F2633F6F7081400A003266264008288292127 A00998203EEE988D6EA2C5FBDB94342A6EC01BCAE827B0D0130E24400102000240004880020400 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 "4-(4-benzylpiperazin-1-yl)-2-(4-chlorophenyl)-6,7-dimethox y-quinazoline;dihydrochloride" }, { 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-chlorophenyl)-6,7-dimethoxy-4-[4-(phenylmethyl)-1-pip erazinyl]quinazoline;dihydrochloride" }, { 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 "4-(4-benzylpiperazin-1-yl)-2-(4-chlorophenyl)-6,7-dimethox yquinazoline;dihydrochloride" }, { 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 "4-(4-benzylpiperazin-1-yl)-2-(4-chlorophenyl)-6,7-dimethox yquinazoline;dihydrochloride" }, { 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-chlorophenyl)-6,7-dimethoxy-4-[4-(phenylmethyl)pipera zin-1-yl]quinazoline;dihydrochloride" }, { 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 "4-(4-benzylpiperazino)-2-(4-chlorophenyl)-6,7-dimethoxy-qu inazoline;dihydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C27H27ClN4O2.2ClH/c1-33-24-16-22-23(17-25(24)34-2 )29-26(20-8-10-21(28)11-9-20)30-27(22)32-14-12-31(13-15-32)18-19-6-4-3-5-7-19; ;/h3-11,16-17H,12-15,18H2,1-2H3;2*1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RADPEVUUSAOTNE-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "546.135609" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C27H29Cl3N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "547.9" }, { 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)Cl)N4CCN(CC4)CC5=C C=CC=C5)OC.Cl.Cl" }, { 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)Cl)N4CCN(CC4)CC5=C C=CC=C5)OC.Cl.Cl" }, { 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 "546.135609" } }, count { heavy-atom 36, 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 3, tautomers -1 } } }