PC-Compound ::= { id { id cid 3554820 }, 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 }, element { s, s, s, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 13, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 10, 16, 14, 26, 16, 25, 27, 9, 11, 14, 12, 15, 16, 9, 13, 12, 14, 10, 12, 13, 17, 18, 20, 21, 19, 29, 22, 30, 22, 31, 23, 32, 24, 33, 34, 25, 35, 25, 36, 37, 38, 39, 28, 40, 41, 42, 43, 44 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, double, double, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, 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 }, conformers { { x { { 70577, 10, -4 }, { 35134, 10, -4 }, { 86413, 10, -4 }, { 83004, 10, -4 }, { 43795, 10, -4 }, { 70577, 10, -4 }, { 50363, 10, -4 }, { 52455, 10, -4 }, { 52455, 10, -4 }, { 61115, 10, -4 }, { 36425, 10, -4 }, { 61115, 10, -4 }, { 40476, 10, -4 }, { 43795, 10, -4 }, { 73684, 10, -4 }, { 76414, 10, -4 }, { 26144, 10, -4 }, { 34527, 10, -4 }, { 2, 10, 0 }, { 83469, 10, -4 }, { 67006, 10, -4 }, { 2422, 10, -3 }, { 86576, 10, -4 }, { 70112, 10, -4 }, { 79897, 10, -4 }, { 35134, 10, -4 }, { 92789, 10, -4 }, { 95896, 10, -4 }, { 23683, 10, -4 }, { 37119, 10, -4 }, { 13836, 10, -4 }, { 8761, 10, -3 }, { 60939, 10, -4 }, { 20599, 10, -4 }, { 92642, 10, -4 }, { 65972, 10, -4 }, { 41334, 10, -4 }, { 35134, 10, -4 }, { 28934, 10, -4 }, { 92995, 10, -4 }, { 98927, 10, -4 }, { 101789, 10, -4 }, { 97822, 10, -4 }, { 90002, 10, -4 } }, y { { -22253, 10, -4 }, { -4206, 10, -4 }, { -14206, 10, -4 }, { 31862, 10, -4 }, { -19206, 10, -4 }, { -6159, 10, -4 }, { -33924, 10, -4 }, { -4206, 10, -4 }, { -24206, 10, -4 }, { -19206, 10, -4 }, { -25877, 10, -4 }, { -9206, 10, -4 }, { -34955, 10, -4 }, { -9206, 10, -4 }, { 3347, 10, -4 }, { -14206, 10, -4 }, { -24645, 10, -4 }, { -4343, 10, -3 }, { -3298, 10, -3 }, { 5409, 10, -4 }, { 1079, 10, -3 }, { -42436, 10, -4 }, { 14914, 10, -4 }, { 20295, 10, -4 }, { 22357, 10, -4 }, { 5794, 10, -4 }, { 33924, 10, -4 }, { 4343, 10, -3 }, { -18954, 10, -4 }, { -49062, 10, -4 }, { -32313, 10, -4 }, { 794, 10, -4 }, { 9511, 10, -4 }, { -47469, 10, -4 }, { 16193, 10, -4 }, { 2491, 10, -3 }, { 5794, 10, -4 }, { 11994, 10, -4 }, { 5794, 10, -4 }, { 27728, 10, -4 }, { 33051, 10, -4 }, { 41504, 10, -4 }, { 49323, 10, -4 }, { 45356, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 13, 15, 15, 17, 18, 19, 20, 21, 23, 24 }, aid2 { 10, 16, 9, 11, 14, 12, 16, 9, 13, 12, 14, 10, 12, 13, 17, 18, 20, 21, 19, 22, 22, 23, 24, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 588, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371E07BA000600000000000000000000000000162C000003C6080 00000000005801FC00001E0400000000080CA1D702B3F7BF0C1C08A4012662640082D82D613AB8 099824367C988C6EE2C4F9DB963C28ECC013C8E827B04000000040000000000020008000000000 0040000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C20H16N4OS3/c1-3-25-13-10-8-12(9-11-13)23-18-16(28- 20(23)26)17-21-14-6-4-5-7-15(14)24(17)19(22-18)27-2/h4-11H,3H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "ZFYFJQPFMUYADC-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 62, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 424048624, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C20H16N4OS3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 42456224, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CCOC1=CC=C(C=C1)N2C3=C(C4=NC5=CC=CC=C5N4C(=N3)SC)SC2=S" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CCOC1=CC=C(C=C1)N2C3=C(C4=NC5=CC=CC=C5N4C(=N3)SC)SC2=S" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 125, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 424048624, 10, -6 } } }, count { heavy-atom 28, 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 } }