PC-Compounds ::= { { id { id cid 44246365 }, 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 }, element { s, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 15, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 16, 14, 22, 25, 8, 11, 12, 9, 13, 16, 9, 11, 32, 14, 16, 39, 10, 26, 27, 10, 14, 28, 29, 15, 30, 31, 17, 33, 34, 19, 35, 36, 18, 37, 38, 20, 21, 40, 41, 42, 22, 43, 23, 44, 24, 24, 45, 46, 47, 48, 49 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, 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 }, conformers { { x { { 2866, 10, -3 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 72641, 10, -4 }, { 45981, 10, -4 }, { 6358, 10, -3 }, { 3732, 10, -3 }, { 6358, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 72641, 10, -4 }, { 81282, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 89962, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 98602, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 67517, 10, -4 }, { 59534, 10, -4 }, { 74732, 10, -4 }, { 7875, 10, -3 }, { 85249, 10, -4 }, { 77278, 10, -4 }, { 63509, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 85994, 10, -4 }, { 93965, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 31951, 10, -4 }, { 101723, 10, -4 }, { 10396, 10, -3 }, { 95482, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 } }, y { { 125, 10, -2 }, { 425, 10, -2 }, { -325, 10, -2 }, { 27708, 10, -4 }, { 125, 10, -2 }, { 12153, 10, -4 }, { 275, 10, -2 }, { 32847, 10, -4 }, { 175, 10, -2 }, { 275, 10, -2 }, { 17292, 10, -4 }, { 32742, 10, -4 }, { 25, 10, -2 }, { 325, 10, -2 }, { 27775, 10, -4 }, { 175, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { 32808, 10, -4 }, { -175, 10, -2 }, { -175, 10, -2 }, { -275, 10, -2 }, { -275, 10, -2 }, { -325, 10, -2 }, { -425, 10, -2 }, { 37637, 10, -4 }, { 37544, 10, -4 }, { 11455, 10, -4 }, { 18353, 10, -4 }, { 37506, 10, -4 }, { 37476, 10, -4 }, { 5954, 10, -4 }, { -3326, 10, -4 }, { 3577, 10, -4 }, { 2301, 10, -3 }, { 23041, 10, -4 }, { 3326, 10, -4 }, { -3577, 10, -4 }, { 306, 10, -2 }, { 27451, 10, -4 }, { 35929, 10, -4 }, { 38166, 10, -4 }, { -144, 10, -2 }, { -144, 10, -2 }, { -306, 10, -2 }, { -387, 10, -2 }, { -425, 10, -2 }, { -487, 10, -2 }, { -425, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 7, 7, 9, 10, 18, 18, 20, 21, 22, 23 }, aid2 { 9, 16, 14, 16, 10, 14, 20, 21, 22, 23, 24, 24 } } } } } }, 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 { 551, 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 5 }, { 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 2 }, { 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 '00000371E07BB0004000000000000000000000000000000000003040 80000000000000B10000001E04100000000C04C19806330683C004008C02215250008208002020 090888810E08C88C262A84F11B8430202CC11388A84790D0B20E00000100000000000000020000 000000000000000000'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-[2-(3-methoxyphenyl)ethyl]-6-propyl-2-thioxo-7,8-dihydro -5H-pyrimido[4,5-d]pyrimidin-4-one" }, { 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-[2-(3-methoxyphenyl)ethyl]-6-propyl-2-sulfanylidene-7,8- dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[2-(3-methoxyphenyl)ethyl]-6-propyl-2-sulfanylidene-7,8- dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[2-(3-methoxyphenyl)ethyl]-6-propyl-2-sulfanylidene-7,8- dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[2-(3-methoxyphenyl)ethyl]-6-propyl-2-sulfanylidene-7,8- dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[2-(3-methoxyphenyl)ethyl]-6-propyl-2-thioxo-7,8-dihydro -5H-pyrimido[4,5-d]pyrimidin-4-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C18H24N4O2S/c1-3-8-21-11-15-16(19-12-21)22(18(25) 20-17(15)23)9-7-13-5-4-6-14(10-13)24-2/h4-6,10,19H,3,7-9,11-12H2,1-2H3,(H,20,2 3,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "RGPXWBIXPPHDGT-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 { 25, 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 "360.16199719" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H24N4O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "360.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCN1CC2=C(NC1)N(C(=S)NC2=O)CCC3=CC(=CC=C3)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCN1CC2=C(NC1)N(C(=S)NC2=O)CCC3=CC(=CC=C3)OC" }, { 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 { 889, 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 "360.16199719" } }, count { heavy-atom 25, 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 -1 } } }