PC-Compounds ::= { { id { id cid 44246390 }, 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 }, element { s, 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, 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, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 17, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 25, 26, 26, 26, 27, 27 }, aid2 { 18, 16, 23, 26, 24, 27, 9, 12, 13, 10, 14, 18, 10, 12, 34, 16, 18, 41, 11, 28, 29, 11, 16, 30, 31, 17, 32, 33, 15, 35, 36, 19, 37, 38, 20, 39, 40, 21, 22, 42, 43, 44, 23, 45, 25, 46, 24, 25, 47, 27, 48, 49, 50, 51 }, order { double, double, single, single, 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, 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 }, conformers { { x { { 2918, 10, -3 }, { 46501, 10, -4 }, { 2008, 10, -3 }, { 38001, 10, -4 }, { 73161, 10, -4 }, { 46501, 10, -4 }, { 641, 10, -2 }, { 37841, 10, -4 }, { 641, 10, -2 }, { 55161, 10, -4 }, { 55161, 10, -4 }, { 73161, 10, -4 }, { 81802, 10, -4 }, { 46501, 10, -4 }, { 37841, 10, -4 }, { 46501, 10, -4 }, { 90482, 10, -4 }, { 37841, 10, -4 }, { 37841, 10, -4 }, { 99122, 10, -4 }, { 2918, 10, -3 }, { 46501, 10, -4 }, { 2918, 10, -3 }, { 37841, 10, -4 }, { 46501, 10, -4 }, { 2, 10, 0 }, { 29021, 10, -4 }, { 68037, 10, -4 }, { 60054, 10, -4 }, { 75252, 10, -4 }, { 7927, 10, -3 }, { 85769, 10, -4 }, { 77798, 10, -4 }, { 64029, 10, -4 }, { 48621, 10, -4 }, { 52607, 10, -4 }, { 3572, 10, -3 }, { 31735, 10, -4 }, { 86515, 10, -4 }, { 94485, 10, -4 }, { 32471, 10, -4 }, { 102243, 10, -4 }, { 10448, 10, -3 }, { 96002, 10, -4 }, { 23811, 10, -4 }, { 5187, 10, -3 }, { 5187, 10, -3 }, { 139, 10, -2 }, { 17864, 10, -4 }, { 25048, 10, -4 }, { 3303, 10, -3 } }, y { { 15346, 10, -4 }, { 45346, 10, -4 }, { -29722, 10, -4 }, { -40069, 10, -4 }, { 30554, 10, -4 }, { 15346, 10, -4 }, { 15, 10, -1 }, { 30346, 10, -4 }, { 35693, 10, -4 }, { 20346, 10, -4 }, { 30346, 10, -4 }, { 20138, 10, -4 }, { 35588, 10, -4 }, { 5346, 10, -4 }, { 346, 10, -4 }, { 35346, 10, -4 }, { 30621, 10, -4 }, { 20346, 10, -4 }, { -9654, 10, -4 }, { 35655, 10, -4 }, { -14654, 10, -4 }, { -14654, 10, -4 }, { -24654, 10, -4 }, { -29654, 10, -4 }, { -24654, 10, -4 }, { -40138, 10, -4 }, { -45346, 10, -4 }, { 40483, 10, -4 }, { 40391, 10, -4 }, { 14301, 10, -4 }, { 21199, 10, -4 }, { 40353, 10, -4 }, { 40322, 10, -4 }, { 88, 10, -2 }, { -48, 10, -3 }, { 6423, 10, -4 }, { 6172, 10, -4 }, { -73, 10, -3 }, { 25856, 10, -4 }, { 25887, 10, -4 }, { 33446, 10, -4 }, { 30297, 10, -4 }, { 38775, 10, -4 }, { 41012, 10, -4 }, { -11554, 10, -4 }, { -11554, 10, -4 }, { -27754, 10, -4 }, { -3903, 10, -3 }, { -45959, 10, -4 }, { -50106, 10, -4 }, { -50075, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 8, 8, 10, 11, 19, 19, 21, 22, 23, 24 }, aid2 { 10, 18, 16, 18, 11, 16, 21, 22, 23, 25, 24, 25 } } } } } }, 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 { 626, 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 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 5 }, { 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 '00000371E07BB0004000000000000000000000000000000000003440 81000000000000B10000001E04100000000C04E19806330683C004008C02215250008208002020 090888810E88C88D262A84F11B863822ACC1138AA84790D0B20E20000100000040004000020000 008000000000000000'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-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-6-propyl-2-t hioxo-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-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-6-propyl-2-s ulfanylidene-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-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-6-propyl-2-s ulfanylidene-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-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-6-propyl-2-s ulfanylidene-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-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-6-propyl-2-s ulfanylidene-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-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-6-propyl-2-t hioxo-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/C19H24N4O3S/c1-2-6-22-11-14-17(20-12-22)23(19(27) 21-18(14)24)7-5-13-3-4-15-16(10-13)26-9-8-25-15/h3-4,10,20H,2,5-9,11-12H2,1H3, (H,21,24,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "YBGVAWXBMYOXEP-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 { 23, 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 "388.15691181" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H24N4O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "388.5" }, { 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=CC4=C(C=C3)OCCO4" }, { 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=CC4=C(C=C3)OCCO4" }, { 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 { 982, 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 "388.15691181" } }, count { heavy-atom 27, 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 } } }