PC-Compound ::= { id { id cid 68923447 }, 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, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, element { o, o, o, o, n, n, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 23, 23, 23, 24, 24, 25, 26, 28, 29, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 39, 39, 39 }, aid2 { 15, 16, 20, 21, 17, 24, 28, 32, 12, 13, 14, 18, 19, 22, 22, 25, 22, 27, 27, 30, 30, 31, 33, 30, 70, 71, 16, 42, 43, 15, 40, 41, 17, 44, 45, 46, 47, 48, 49, 50, 51, 20, 54, 55, 21, 52, 53, 58, 59, 56, 57, 25, 26, 27, 26, 28, 29, 60, 29, 61, 34, 35, 62, 63, 64, 65, 66, 67, 36, 68, 37, 69, 38, 39, 38, 72, 73, 74, 75, 76 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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, single, single, single, single, single, double, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, conformers { { x { { 107089, 10, -4 }, { 2866, 10, -3 }, { 98602, 10, -4 }, { 98602, 10, -4 }, { 107166, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 98487, 10, -4 }, { 115807, 10, -4 }, { 107205, 10, -4 }, { 115769, 10, -4 }, { 98448, 10, -4 }, { 98564, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 89962, 10, -4 }, { 71962, 10, -4 }, { 80901, 10, -4 }, { 63301, 10, -4 }, { 89962, 10, -4 }, { 80901, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 98564, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 121909, 10, -4 }, { 11795, 10, -3 }, { 96389, 10, -4 }, { 92377, 10, -4 }, { 113307, 10, -4 }, { 109348, 10, -4 }, { 117867, 10, -4 }, { 121879, 10, -4 }, { 92347, 10, -4 }, { 96305, 10, -4 }, { 92462, 10, -4 }, { 96421, 10, -4 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 80829, 10, -4 }, { 80829, 10, -4 }, { 104764, 10, -4 }, { 9854, 10, -3 }, { 92364, 10, -4 }, { 60201, 10, -4 }, { 68671, 10, -4 }, { 66401, 10, -4 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 40611, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { -40137, 10, -4 }, { 35137, 10, -4 }, { 4896, 10, -4 }, { 25379, 10, -4 }, { -20137, 10, -4 }, { 25137, 10, -4 }, { 25137, 10, -4 }, { 10137, 10, -4 }, { -4863, 10, -4 }, { -19863, 10, -4 }, { -4863, 10, -4 }, { -25104, 10, -4 }, { -25171, 10, -4 }, { -10138, 10, -4 }, { -35171, 10, -4 }, { -35104, 10, -4 }, { -5104, 10, -4 }, { 20137, 10, -4 }, { 35137, 10, -4 }, { 25137, 10, -4 }, { 40137, 10, -4 }, { 20137, 10, -4 }, { 10137, 10, -4 }, { 9929, 10, -4 }, { 20137, 10, -4 }, { 4791, 10, -4 }, { 5137, 10, -4 }, { 20345, 10, -4 }, { 25484, 10, -4 }, { -9863, 10, -4 }, { -24863, 10, -4 }, { 35379, 10, -4 }, { -24863, 10, -4 }, { -19863, 10, -4 }, { -34863, 10, -4 }, { -24863, 10, -4 }, { -39863, 10, -4 }, { -34863, 10, -4 }, { -19863, 10, -4 }, { -26271, 10, -4 }, { -19353, 10, -4 }, { -1927, 10, -3 }, { -26157, 10, -4 }, { -11238, 10, -4 }, { -432, 10, -3 }, { -41005, 10, -4 }, { -34118, 10, -4 }, { -34004, 10, -4 }, { -40922, 10, -4 }, { -4004, 10, -4 }, { -10922, 10, -4 }, { 34061, 10, -4 }, { 40963, 10, -4 }, { 15388, 10, -4 }, { 15388, 10, -4 }, { 44887, 10, -4 }, { 44887, 10, -4 }, { 26214, 10, -4 }, { 19311, 10, -4 }, { -1409, 10, -4 }, { 31684, 10, -4 }, { 35403, 10, -4 }, { 41579, 10, -4 }, { 35355, 10, -4 }, { -30232, 10, -4 }, { -27963, 10, -4 }, { -19493, 10, -4 }, { -13663, 10, -4 }, { -37963, 10, -4 }, { -7963, 10, -4 }, { 1337, 10, -4 }, { -46063, 10, -4 }, { -37963, 10, -4 }, { -14493, 10, -4 }, { -16763, 10, -4 }, { -25232, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 23, 23, 23, 24, 24, 25, 28, 31, 31, 34, 35, 36, 37 }, aid2 { 22, 25, 22, 27, 25, 26, 27, 26, 28, 29, 29, 34, 35, 36, 37, 38, 38 } } } } } }, 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 { 779, 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 9 }, { 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 1 }, { 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 9 }, { 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 '00000371F07BB8000000000000000000000000000000000000003C78B1 020000000000B1F400001E00100000000C0CE19E0633F6F7481400A003266264008288292122A0 0998203EEC988F2EA2C4F9DB873C2AEEC01BDAE827B0D0130E2040014200024000408002840004 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 "2-[7-methoxy-2-morpholino-6-(2-morpholinoethoxy)quinazolin-4 -yl]-1-methyl-1-(m-tolyl)guanidine" }, { 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 "2-[7-methoxy-2-(4-morpholinyl)-6-[2-(4-morpholinyl)ethoxy]-4 -quinazolinyl]-1-methyl-1-(3-methylphenyl)guanidine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-[7-methoxy-2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)quin azolin-4-yl]-1-methyl-1-(3-methylphenyl)guanidine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-[7-methoxy-2-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)quin azolin-4-yl]-1-methyl-1-(3-methylphenyl)guanidine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-[7-methoxy-2-morpholino-6-(2-morpholinoethoxy)quinazolin-4 -yl]-1-methyl-1-(m-tolyl)guanidine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C28H37N7O4/c1-20-5-4-6-21(17-20)33(2)27(29)31-26-22 -18-25(39-16-9-34-7-12-37-13-8-34)24(36-3)19-23(22)30-28(32-26)35-10-14-38-15- 11-35/h4-6,17-19H,7-16H2,1-3H3,(H2,29,30,31,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "RCYMBLYQSVLTLD-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 { 26, 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 { 535290703, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C28H37N7O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 53563788, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC1=CC(=CC=C1)N(C)C(=NC2=NC(=NC3=CC(=C(C=C32)OCCN4CCOCC4)OC) N5CCOCC5)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC1=CC(=CC=C1)N(C)C(=NC2=NC(=NC3=CC(=C(C=C32)OCCN4CCOCC4)OC) N5CCOCC5)N" }, { 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 { 111, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 535290703, 10, -6 } } }, count { heavy-atom 39, 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 4 } }