PC-Compounds ::= { { id { id cid 68863329 }, 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 }, 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, 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, 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, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 31, 31, 31, 32, 32, 32 }, aid2 { 30, 23, 31, 24, 32, 8, 10, 13, 16, 17, 51, 17, 21, 19, 21, 9, 14, 33, 11, 34, 35, 12, 36, 37, 12, 38, 39, 40, 41, 15, 42, 43, 44, 45, 46, 16, 47, 48, 49, 50, 18, 19, 20, 22, 23, 52, 25, 24, 53, 24, 26, 27, 28, 54, 29, 55, 30, 56, 30, 57, 58, 59, 60, 61, 62, 63 }, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 4, top 9, bottom 14, below 33, parity any, 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 }, conformers { { x { { 107282, 10, -4 }, { 2868, 10, -3 }, { 2868, 10, -3 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 5532, 10, -3 }, { 5532, 10, -3 }, { 46381, 10, -4 }, { 72641, 10, -4 }, { 46381, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 98622, 10, -4 }, { 2, 10, 0 }, { 28718, 10, -4 }, { 72641, 10, -4 }, { 66535, 10, -4 }, { 7052, 10, -3 }, { 96067, 10, -4 }, { 92082, 10, -4 }, { 77316, 10, -4 }, { 85287, 10, -4 }, { 92082, 10, -4 }, { 96067, 10, -4 }, { 87407, 10, -4 }, { 83422, 10, -4 }, { 67081, 10, -4 }, { 58611, 10, -4 }, { 60881, 10, -4 }, { 66535, 10, -4 }, { 7052, 10, -3 }, { 78747, 10, -4 }, { 74762, 10, -4 }, { 58611, 10, -4 }, { 46453, 10, -4 }, { 46453, 10, -4 }, { 75932, 10, -4 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 103991, 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 }, { -275, 10, -2 }, { 25, 10, -2 }, { 175, 10, -2 }, { 325, 10, -2 }, { -325, 10, -2 }, { -425, 10, -2 }, { -325, 10, -2 }, { -475, 10, -2 }, { -425, 10, -2 }, { -175, 10, -2 }, { -275, 10, -2 }, { -125, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { 175, 10, -2 }, { 275, 10, -2 }, { 12153, 10, -4 }, { 275, 10, -2 }, { 32847, 10, -4 }, { 17292, 10, -4 }, { 27708, 10, -4 }, { 325, 10, -2 }, { 425, 10, -2 }, { 275, 10, -2 }, { 475, 10, -2 }, { 325, 10, -2 }, { 425, 10, -2 }, { 17225, 10, -4 }, { 42741, 10, -4 }, { -263, 10, -2 }, { -41423, 10, -4 }, { -48326, 10, -4 }, { -33577, 10, -4 }, { -26674, 10, -4 }, { -5225, 10, -3 }, { -5225, 10, -3 }, { -48326, 10, -4 }, { -41423, 10, -4 }, { -18577, 10, -4 }, { -11674, 10, -4 }, { -22131, 10, -4 }, { -244, 10, -2 }, { -32869, 10, -4 }, { -11423, 10, -4 }, { -18326, 10, -4 }, { -3577, 10, -4 }, { 3326, 10, -4 }, { -6, 10, -2 }, { 5954, 10, -4 }, { 39046, 10, -4 }, { 456, 10, -2 }, { 213, 10, -2 }, { 537, 10, -2 }, { 294, 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, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 8, 17, 18, 18, 19, 20, 22, 23, 25, 25, 26, 27, 28, 29 }, aid2 { 17, 21, 19, 21, 14, 18, 19, 20, 22, 23, 24, 24, 26, 27, 28, 29, 30, 30 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 562, 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 6 }, { 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 1 }, { 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 8 }, { 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 '00000371E07BB0000010000000000000000000000000000000003C78 81000000000000B1F400001E0050000001AC2CC19F0633F6F7C81400A003266264008288292122 A40998A03EECB88D2EA2C4F9DB84342A6ED01BCAEA37B0D0130E22400102000240004480020400 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 "2-(4-bromophenyl)-6,7-dimethoxy-N-[3-(2-methyl-1-piperidyl )propyl]quinazolin-4-amine" }, { 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 "2-(4-bromophenyl)-6,7-dimethoxy-N-[3-(2-methyl-1-piperidin yl)propyl]-4-quinazolinamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(4-bromophenyl)-6,7-dimethoxy-N-[3-(2-methylpiper idin-1-yl)propyl]quinazolin-4-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(4-bromophenyl)-6,7-dimethoxy-N-[3-(2-methylpiperidin-1- yl)propyl]quinazolin-4-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(4-bromophenyl)-6,7-dimethoxy-N-[3-(2-methylpiperidin-1- yl)propyl]quinazolin-4-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[2-(4-bromophenyl)-6,7-dimethoxy-quinazolin-4-yl]-[3-(2-me thylpiperidino)propyl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C25H31BrN4O2/c1-17-7-4-5-13-30(17)14-6-12-27-25-2 0-15-22(31-2)23(32-3)16-21(20)28-24(29-25)18-8-10-19(26)11-9-18/h8-11,15-17H,4 -7,12-14H2,1-3H3,(H,27,28,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "IWDIRKKDPYBEOK-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 58, 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 "498.16304" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C25H31BrN4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "499.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1CCCCN1CCCNC2=NC(=NC3=CC(=C(C=C32)OC)OC)C4=CC=C(C=C4)Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1CCCCN1CCCNC2=NC(=NC3=CC(=C(C=C32)OC)OC)C4=CC=C(C=C4)Br" }, { 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 { 595, 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 "498.16304" } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }