PC-Compound ::= { id { id cid 68678774 }, 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 }, element { o, o, o, n, 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, 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, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 21, 23, 23, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29 }, aid2 { 13, 14, 15, 16, 17, 27, 9, 10, 11, 22, 23, 47, 20, 24, 22, 24, 30, 56, 57, 12, 31, 32, 13, 33, 34, 14, 35, 36, 15, 37, 38, 39, 40, 41, 42, 43, 44, 17, 19, 21, 20, 21, 22, 20, 45, 46, 25, 26, 48, 28, 49, 29, 50, 51, 52, 53, 30, 54, 30, 55 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 89446, 10, -4 }, { 89561, 10, -4 }, { 98622, 10, -4 }, { 123853, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 89561, 10, -4 }, { 98047, 10, -4 }, { 98622, 10, -4 }, { 97932, 10, -4 }, { 106765, 10, -4 }, { 54641, 10, -4 }, { 106534, 10, -4 }, { 115367, 10, -4 }, { 115251, 10, -4 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 84041, 10, -4 }, { 103979, 10, -4 }, { 92527, 10, -4 }, { 106837, 10, -4 }, { 48441, 10, -4 }, { 54641, 10, -4 }, { 60841, 10, -4 }, { 106462, 10, -4 }, { 120772, 10, -4 }, { 123781, 10, -4 }, { 129258, 10, -4 } }, y { { 45972, 10, -4 }, { 5972, 10, -4 }, { -14028, 10, -4 }, { 35972, 10, -4 }, { -24374, 10, -4 }, { 6319, 10, -4 }, { -9236, 10, -4 }, { -44773, 10, -4 }, { 30972, 10, -4 }, { 30972, 10, -4 }, { 45972, 10, -4 }, { 20972, 10, -4 }, { 35972, 10, -4 }, { 50972, 10, -4 }, { 15972, 10, -4 }, { 972, 10, -4 }, { -9028, 10, -4 }, { -9028, 10, -4 }, { 5972, 10, -4 }, { 972, 10, -4 }, { -14028, 10, -4 }, { -14374, 10, -4 }, { -29473, 10, -4 }, { 1181, 10, -4 }, { -39473, 10, -4 }, { -24574, 10, -4 }, { -24028, 10, -4 }, { -44572, 10, -4 }, { -29674, 10, -4 }, { -39673, 10, -4 }, { 29896, 10, -4 }, { 36798, 10, -4 }, { 26223, 10, -4 }, { 26223, 10, -4 }, { 44896, 10, -4 }, { 51798, 10, -4 }, { 22049, 10, -4 }, { 15146, 10, -4 }, { 37049, 10, -4 }, { 30146, 10, -4 }, { 55722, 10, -4 }, { 55722, 10, -4 }, { 14896, 10, -4 }, { 21798, 10, -4 }, { 12172, 10, -4 }, { -20228, 10, -4 }, { -27411, 10, -4 }, { 4301, 10, -4 }, { -4251, 10, -3 }, { -18374, 10, -4 }, { -24028, 10, -4 }, { -30228, 10, -4 }, { -24028, 10, -4 }, { -50772, 10, -4 }, { -26636, 10, -4 }, { -50972, 10, -4 }, { -41735, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 16, 16, 17, 18, 18, 18, 19, 23, 23, 25, 26, 28, 29 }, aid2 { 20, 24, 22, 24, 17, 19, 21, 20, 21, 22, 20, 25, 26, 28, 29, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 499, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371E07BB0000000000000000000000000000000000000003C7881 000000000000B1F400001E00100000000C0CE19E0637F6F7C81400A003266364008288293122A0 09D8203EEC988F2EE2C4F9DB873C2AEED01BDAE827B0D0130E2040810200024000408102040004 8000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N4-[6-methoxy-7-(3-morpholinopropoxy)quinazolin-4-yl]benzene -1,4-diamine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N4-[6-methoxy-7-[3-(4-morpholinyl)propoxy]-4-quinazolinyl]be nzene-1,4-diamine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "4-N-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]be nzene-1,4-diamine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]ben zene-1,4-diamine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(4-aminophenyl)-[6-methoxy-7-(3-morpholinopropoxy)quinazolin -4-yl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C22H27N5O3/c1-28-20-13-18-19(14-21(20)30-10-2-7-27- 8-11-29-12-9-27)24-15-25-22(18)26-17-5-3-16(23)4-6-17/h3-6,13-15H,2,7-12,23H2, 1H3,(H,24,25,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "XJFJRBLNIFZTPK-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.11.26" }, value fval { 27, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40921139, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C22H27N5O3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40948148, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=C(C=C3)N)OCCCN4CCOCC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=C(C=C3)N)OCCCN4CCOCC4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 948, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40921139, 10, -5 } } }, count { heavy-atom 30, 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 3 } }