PC-Compounds ::= { { id { id cid 56593284 }, 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 }, element { o, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 26, 26, 27, 27, 28, 28, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 24, 30, 23, 31, 25, 32, 13, 14, 15, 12, 13, 16, 17, 20, 12, 19, 9, 10, 11, 33, 10, 34, 35, 36, 37, 12, 38, 39, 18, 16, 40, 41, 17, 42, 43, 44, 45, 46, 47, 19, 21, 22, 24, 26, 23, 48, 25, 49, 25, 27, 28, 50, 29, 51, 29, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, 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, single, double, double, single, double, single, single, single, single, double, double, single, single, single, single, double, single, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 4666, 10, -3 }, { 2868, 10, -3 }, { 2868, 10, -3 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 86301, 10, -4 }, { 76301, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 5532, 10, -3 }, { 72641, 10, -4 }, { 5532, 10, -3 }, { 72641, 10, -4 }, { 5532, 10, -3 }, { 5532, 10, -3 }, { 63981, 10, -4 }, { 46381, 10, -4 }, { 46381, 10, -4 }, { 3732, 10, -3 }, { 5532, 10, -3 }, { 3732, 10, -3 }, { 72641, 10, -4 }, { 5532, 10, -3 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 38, 10, -1 }, { 2, 10, 0 }, { 28718, 10, -4 }, { 8729, 10, -3 }, { 92127, 10, -4 }, { 87378, 10, -4 }, { 75225, 10, -4 }, { 70475, 10, -4 }, { 83422, 10, -4 }, { 87407, 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 }, { 7801, 10, -3 }, { 49951, 10, -4 }, { 7801, 10, -3 }, { 63981, 10, -4 }, { 349, 10, -2 }, { 32631, 10, -4 }, { 411, 10, -2 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 }, { 34918, 10, -4 }, { 28742, 10, -4 }, { 22518, 10, -4 } }, y { { -2933, 10, -3 }, { 10428, 10, -4 }, { 30911, 10, -4 }, { 67, 10, -3 }, { 1567, 10, -3 }, { -1933, 10, -3 }, { 3067, 10, -3 }, { 4067, 10, -3 }, { 4933, 10, -3 }, { 4933, 10, -3 }, { 3067, 10, -3 }, { 2567, 10, -3 }, { 1067, 10, -3 }, { -433, 10, -3 }, { -433, 10, -3 }, { -1433, 10, -3 }, { -1433, 10, -3 }, { 1567, 10, -3 }, { 2567, 10, -3 }, { -2933, 10, -3 }, { 10323, 10, -4 }, { 31016, 10, -4 }, { 15462, 10, -4 }, { -3433, 10, -3 }, { 25878, 10, -4 }, { -3433, 10, -3 }, { -4433, 10, -3 }, { -4433, 10, -3 }, { -4933, 10, -3 }, { -3433, 10, -3 }, { 15395, 10, -4 }, { 40911, 10, -4 }, { 39065, 10, -4 }, { 4721, 10, -3 }, { 55436, 10, -4 }, { 55436, 10, -4 }, { 4721, 10, -3 }, { 24844, 10, -4 }, { 31747, 10, -4 }, { 1496, 10, -4 }, { -5407, 10, -4 }, { -5407, 10, -4 }, { 1496, 10, -4 }, { -13254, 10, -4 }, { -20156, 10, -4 }, { -20156, 10, -4 }, { -13254, 10, -4 }, { 4124, 10, -4 }, { 37216, 10, -4 }, { -3123, 10, -3 }, { -4743, 10, -3 }, { -4743, 10, -3 }, { -5553, 10, -3 }, { -28961, 10, -4 }, { -3743, 10, -3 }, { -397, 10, -2 }, { 20776, 10, -4 }, { 18474, 10, -4 }, { 10014, 10, -4 }, { 40887, 10, -4 }, { 47111, 10, -4 }, { 40935, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 7, 7, 13, 18, 18, 19, 20, 20, 21, 22, 23, 24, 26, 27, 28 }, aid2 { 12, 13, 12, 19, 18, 19, 21, 22, 24, 26, 23, 25, 25, 27, 28, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 598, 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 7 }, { 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 7 }, { 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 '00000371E07BB0000000000000000000000018000000000000003C78 81000000000000B1F400001E00000000000D0CC19F0633F6F7081400A003266264008288292122 A00998203FEC988F6EA2C4F9DB95342A6EC01BDAE827B0D0130E20400102000250004080020400 04A000000000000000'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 "2-(cyclopropylmethyl)-6,7-dimethoxy-4-[4-(2-methoxyphenyl) 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 "2-(cyclopropylmethyl)-6,7-dimethoxy-4-[4-(2-methoxyphenyl) -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 "2-(cyclopropylmethyl)-6,7-dimethoxy-4-[4-(2-methoxyphenyl) 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 "2-(cyclopropylmethyl)-6,7-dimethoxy-4-[4-(2-methoxyphenyl) 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 "2-(cyclopropylmethyl)-6,7-dimethoxy-4-[4-(2-methoxyphenyl) 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 "2-(cyclopropylmethyl)-6,7-dimethoxy-4-[4-(2-methoxyphenyl) 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/C25H30N4O3/c1-30-21-7-5-4-6-20(21)28-10-12-29(13- 11-28)25-18-15-22(31-2)23(32-3)16-19(18)26-24(27-25)14-17-8-9-17/h4-7,15-17H,8 -14H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PHMXYMYAVOVEDU-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 { 49, 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 "434.23179083" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H30N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "434.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=CC=C1N2CCN(CC2)C3=NC(=NC4=CC(=C(C=C43)OC)OC)CC5CC5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=CC=C1N2CCN(CC2)C3=NC(=NC4=CC(=C(C=C43)OC)OC)CC5CC5" }, { 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 { 6, 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 "434.23179083" } }, count { heavy-atom 32, 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 } } }