PC-Compounds ::= { { id { id cid 70136207 }, 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, 66 }, element { cl, cl, cl, cl, o, 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, 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, 3, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 24, 26, 28, 28, 29, 30, 30, 30, 31, 31, 32, 33, 34, 34, 36, 36, 36 }, aid2 { 32, 35, 65, 66, 19, 52, 20, 21, 22, 30, 33, 36, 13, 14, 18, 25, 29, 27, 28, 55, 27, 29, 15, 37, 38, 16, 39, 40, 17, 41, 42, 17, 43, 44, 45, 46, 19, 47, 48, 20, 49, 50, 51, 22, 23, 26, 25, 53, 25, 26, 27, 54, 31, 32, 56, 57, 58, 59, 33, 60, 34, 35, 35, 61, 62, 63, 64 }, order { single, single, single, single, single, single, 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, double, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single } }, stereo { tetrahedral { center 19, above 5, top 18, bottom 20, below 49, 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, 64, 65, 66 }, conformers { { x { { 105433, 10, -4 }, { 140071, 10, -4 }, { 87175, 10, -4 }, { 0, 10, 0 }, { 53539, 10, -4 }, { 70859, 10, -4 }, { 70859, 10, -4 }, { 140303, 10, -4 }, { 53539, 10, -4 }, { 10578, 10, -3 }, { 105664, 10, -4 }, { 11484, 10, -3 }, { 53539, 10, -4 }, { 44879, 10, -4 }, { 44879, 10, -4 }, { 36218, 10, -4 }, { 36218, 10, -4 }, { 62199, 10, -4 }, { 62199, 10, -4 }, { 70859, 10, -4 }, { 7952, 10, -3 }, { 7952, 10, -3 }, { 8818, 10, -3 }, { 9684, 10, -3 }, { 9684, 10, -3 }, { 8818, 10, -3 }, { 10578, 10, -3 }, { 114266, 10, -4 }, { 11484, 10, -3 }, { 70859, 10, -4 }, { 122983, 10, -4 }, { 11415, 10, -3 }, { 131585, 10, -4 }, { 122752, 10, -4 }, { 131469, 10, -4 }, { 148904, 10, -4 }, { 59645, 10, -4 }, { 55659, 10, -4 }, { 40893, 10, -4 }, { 48864, 10, -4 }, { 48864, 10, -4 }, { 40893, 10, -4 }, { 30112, 10, -4 }, { 34098, 10, -4 }, { 34098, 10, -4 }, { 30112, 10, -4 }, { 68305, 10, -4 }, { 6432, 10, -3 }, { 62199, 10, -4 }, { 76965, 10, -4 }, { 7298, 10, -3 }, { 53539, 10, -4 }, { 8818, 10, -3 }, { 8818, 10, -3 }, { 100259, 10, -4 }, { 120198, 10, -4 }, { 64659, 10, -4 }, { 70859, 10, -4 }, { 77059, 10, -4 }, { 123055, 10, -4 }, { 12268, 10, -3 }, { 145743, 10, -4 }, { 154238, 10, -4 }, { 152066, 10, -4 }, { 97175, 10, -4 }, { 1, 10, 0 } }, y { { 64, 10, -2 }, { 5999, 10, -4 }, { 126606, 10, -4 }, { 63303, 10, -4 }, { 66744, 10, -4 }, { 56744, 10, -4 }, { 36744, 10, -4 }, { 25998, 10, -4 }, { 86744, 10, -4 }, { 57091, 10, -4 }, { 26398, 10, -4 }, { 41536, 10, -4 }, { 96744, 10, -4 }, { 81744, 10, -4 }, { 101744, 10, -4 }, { 86744, 10, -4 }, { 96744, 10, -4 }, { 81744, 10, -4 }, { 71744, 10, -4 }, { 66744, 10, -4 }, { 51744, 10, -4 }, { 41744, 10, -4 }, { 56744, 10, -4 }, { 41744, 10, -4 }, { 51744, 10, -4 }, { 36744, 10, -4 }, { 36398, 10, -4 }, { 21299, 10, -4 }, { 51953, 10, -4 }, { 26745, 10, -4 }, { 26198, 10, -4 }, { 11299, 10, -4 }, { 21098, 10, -4 }, { 62, 10, -2 }, { 11099, 10, -4 }, { 20898, 10, -4 }, { 95668, 10, -4 }, { 102571, 10, -4 }, { 76995, 10, -4 }, { 76995, 10, -4 }, { 106494, 10, -4 }, { 106494, 10, -4 }, { 87821, 10, -4 }, { 80918, 10, -4 }, { 102571, 10, -4 }, { 95668, 10, -4 }, { 80668, 10, -4 }, { 87571, 10, -4 }, { 65544, 10, -4 }, { 65668, 10, -4 }, { 72571, 10, -4 }, { 60544, 10, -4 }, { 62944, 10, -4 }, { 30544, 10, -4 }, { 23361, 10, -4 }, { 55073, 10, -4 }, { 26745, 10, -4 }, { 20544, 10, -4 }, { 26745, 10, -4 }, { 32398, 10, -4 }, { 0, 10, 0 }, { 15565, 10, -4 }, { 17736, 10, -4 }, { 26231, 10, -4 }, { 126606, 10, -4 }, { 63303, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 12, 12, 19, 21, 21, 22, 23, 24, 24, 24, 28, 28, 31, 32, 33, 34 }, aid2 { 25, 29, 27, 29, 5, 22, 23, 26, 25, 25, 26, 27, 31, 32, 33, 34, 35, 35 } } } } } }, 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 { 618, 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 8 }, { 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 4 }, { 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 9 }, { 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 '00000371E07BB8000700000000000000000000000000000000003C78 81000000000000B1F400001E02100800000C1EE19E2637F6F7C81600A003266364008288293127 E001D8203EEF988F3EE3C5FADBC63C2AEED01BDBE827B0D0130E206041020082481040C0820401 049020000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[4-(2,4-dichloro-5-methoxy-anilino)-6-methoxy-quinazolin -7-yl]oxy-3-(1-piperidyl)propan-2-ol;dihydrochloride" }, { 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 "1-[[4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-quinazol inyl]oxy]-3-(1-piperidinyl)-2-propanol;dihydrochloride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinazolin-7 -yl]oxy-3-piperidin-1-ylpropan-2-ol;dihydrochloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[4-(2,4-dichloro-5-methoxyanilino)-6-methoxyquinazolin-7 -yl]oxy-3-piperidin-1-ylpropan-2-ol;dihydrochloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[4-[[2,4-bis(chloranyl)-5-methoxy-phenyl]amino]-6-methox y-quinazolin-7-yl]oxy-3-piperidin-1-yl-propan-2-ol;dihydrochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[4-(2,4-dichloro-5-methoxy-anilino)-6-methoxy-quinazolin -7-yl]oxy-3-piperidino-propan-2-ol;dihydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C24H28Cl2N4O4.2ClH/c1-32-21-11-20(17(25)9-18(21)2 6)29-24-16-8-22(33-2)23(10-19(16)27-14-28-24)34-13-15(31)12-30-6-4-3-5-7-30;;/ h8-11,14-15,31H,3-7,12-13H2,1-2H3,(H,27,28,29);2*1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "NDAMAUSMTZTWST-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "580.099166" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C24H30Cl4N4O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "580.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3Cl)Cl)OC)OCC(CN4CC CCC4)O.Cl.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3Cl)Cl)OC)OCC(CN4CC CCC4)O.Cl.Cl" }, { 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 { 89, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "578.102116" } }, count { heavy-atom 36, 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 3, tautomers -1 } } }