PC-Compounds ::= { { id { id cid 40995202 }, 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 { 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, 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, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 25, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 33, 34, 35, 35, 35 }, aid2 { 20, 30, 25, 33, 26, 35, 8, 10, 13, 9, 11, 14, 14, 21, 18, 21, 9, 12, 36, 37, 38, 11, 39, 40, 41, 42, 43, 44, 45, 16, 17, 15, 18, 19, 20, 46, 22, 47, 23, 25, 48, 24, 27, 24, 49, 26, 50, 51, 26, 28, 29, 31, 52, 32, 53, 54, 55, 56, 34, 57, 34, 58, 59, 60, 61, 62, 63, 64, 65 }, order { 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, double, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 4, top 12, bottom 9, below 36, parity counterclockwise, type tetrahedral } }, 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 { { 4666, 10, -3 }, { 2868, 10, -3 }, { 2868, 10, -3 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 5532, 10, -3 }, { 5532, 10, -3 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 5532, 10, -3 }, { 5532, 10, -3 }, { 72641, 10, -4 }, { 5532, 10, -3 }, { 46381, 10, -4 }, { 5532, 10, -3 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 46381, 10, -4 }, { 63981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 4666, 10, -3 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 2, 10, 0 }, { 98622, 10, -4 }, { 28718, 10, -4 }, { 5532, 10, -3 }, { 532, 10, -2 }, { 49215, 10, -4 }, { 74762, 10, -4 }, { 78747, 10, -4 }, { 78747, 10, -4 }, { 74762, 10, -4 }, { 4356, 10, -3 }, { 41291, 10, -4 }, { 4976, 10, -3 }, { 49951, 10, -4 }, { 7801, 10, -3 }, { 46453, 10, -4 }, { 7801, 10, -3 }, { 46453, 10, -4 }, { 63981, 10, -4 }, { 89962, 10, -4 }, { 75932, 10, -4 }, { 4046, 10, -3 }, { 4666, 10, -3 }, { 5286, 10, -3 }, { 103991, 10, -4 }, { 89962, 10, -4 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 }, { 103991, 10, -4 }, { 34918, 10, -4 }, { 28742, 10, -4 }, { 22518, 10, -4 } }, y { { -425, 10, -2 }, { 17258, 10, -4 }, { 37742, 10, -4 }, { -125, 10, -2 }, { 75, 10, -2 }, { 225, 10, -2 }, { 375, 10, -2 }, { -75, 10, -2 }, { 25, 10, -2 }, { -75, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { -225, 10, -2 }, { 175, 10, -2 }, { 225, 10, -2 }, { -275, 10, -2 }, { -275, 10, -2 }, { 325, 10, -2 }, { 17153, 10, -4 }, { -375, 10, -2 }, { 325, 10, -2 }, { -375, 10, -2 }, { 37847, 10, -4 }, { -425, 10, -2 }, { 22292, 10, -4 }, { 32708, 10, -4 }, { 375, 10, -2 }, { 325, 10, -2 }, { 475, 10, -2 }, { -525, 10, -2 }, { 375, 10, -2 }, { 525, 10, -2 }, { 22225, 10, -4 }, { 475, 10, -2 }, { 47741, 10, -4 }, { -137, 10, -2 }, { 8326, 10, -4 }, { 1423, 10, -4 }, { -13326, 10, -4 }, { -6423, 10, -4 }, { 1423, 10, -4 }, { 8326, 10, -4 }, { -7131, 10, -4 }, { -156, 10, -2 }, { -17869, 10, -4 }, { -244, 10, -2 }, { -244, 10, -2 }, { 10954, 10, -4 }, { -406, 10, -2 }, { 44046, 10, -4 }, { -487, 10, -2 }, { 263, 10, -2 }, { 506, 10, -2 }, { -525, 10, -2 }, { -587, 10, -2 }, { -525, 10, -2 }, { 344, 10, -2 }, { 587, 10, -2 }, { 27606, 10, -4 }, { 25304, 10, -4 }, { 16844, 10, -4 }, { 506, 10, -2 }, { 47718, 10, -4 }, { 53941, 10, -4 }, { 47765, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 8, 13, 13, 14, 15, 15, 16, 17, 18, 19, 20, 22, 23, 25, 27, 27, 28, 29, 31, 32 }, aid2 { 14, 21, 18, 21, 12, 16, 17, 15, 18, 19, 20, 22, 23, 25, 24, 24, 26, 26, 28, 29, 31, 32, 34, 34 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 662, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07BB0000000000000000000000000000000000000003C78 C1020000000000B1F400001E00000000000C2CC19F0633F6F7081400A003266264008288292122 A00998203EEC988D6EA2C4F9DB94342A6EC01BCAE827B0D0130E20400102000240004080020400 048000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6,7-dimethoxy-4-[(3S)-4-(3-methoxyphenyl)-3-methyl-piperaz in-1-yl]-2-phenyl-quinazoline" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6,7-dimethoxy-4-[(3S)-4-(3-methoxyphenyl)-3-methyl-1-piper azinyl]-2-phenylquinazoline" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6,7-dimethoxy-4-[(3S)-4-(3-methoxyphenyl)-3-methylp iperazin-1-yl]-2-phenylquinazoline" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6,7-dimethoxy-4-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazi n-1-yl]-2-phenylquinazoline" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6,7-dimethoxy-4-[(3S)-4-(3-methoxyphenyl)-3-methyl-piperaz in-1-yl]-2-phenyl-quinazoline" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6,7-dimethoxy-4-[(3S)-4-(3-methoxyphenyl)-3-methyl-piperaz ino]-2-phenyl-quinazoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C28H30N4O3/c1-19-18-31(13-14-32(19)21-11-8-12-22( 15-21)33-2)28-23-16-25(34-3)26(35-4)17-24(23)29-27(30-28)20-9-6-5-7-10-20/h5-1 2,15-17,19H,13-14,18H2,1-4H3/t19-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "PTEARFVFCJJVER-IBGZPJMESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 56, 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 "470.23179083" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C28H30N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "470.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1CN(CCN1C2=CC(=CC=C2)OC)C3=NC(=NC4=CC(=C(C=C43)OC)OC)C5= CC=CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C[C@H]1CN(CCN1C2=CC(=CC=C2)OC)C3=NC(=NC4=CC(=C(C=C43)OC)OC )C5=CC=CC=C5" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, 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 "470.23179083" } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }