PC-Compounds ::= { { id { id cid 2311082 }, 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 }, element { s, s, p, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 5, 5, 6, 6, 7, 7, 8, 8, 10, 10, 11, 12, 12, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23 }, aid2 { 9, 10, 14, 22, 4, 5, 8, 9, 14, 24, 9, 11, 14, 23, 12, 13, 11, 15, 16, 17, 25, 18, 26, 20, 27, 21, 28, 19, 29, 19, 30, 31, 21, 32, 33, 23, 34, 35 }, order { single, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, double, double, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 8, below 9, parity any, type tetrahedral } }, 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 }, conformers { { x { { 46783, 10, -4 }, { 63551, 10, -4 }, { 62619, 10, -4 }, { 62619, 10, -4 }, { 62619, 10, -4 }, { 46783, 10, -4 }, { 77564, 10, -4 }, { 71279, 10, -4 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 79939, 10, -4 }, { 71279, 10, -4 }, { 67619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 886, 10, -2 }, { 79939, 10, -4 }, { 886, 10, -2 }, { 2, 10, 0 }, { 2, 10, 0 }, { 70983, 10, -4 }, { 79643, 10, -4 }, { 57249, 10, -4 }, { 79939, 10, -4 }, { 6591, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 93969, 10, -4 }, { 79939, 10, -4 }, { 93969, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 70335, 10, -4 }, { 85307, 10, -4 } }, y { { 15291, 10, -4 }, { -20552, 10, -4 }, { 7244, 10, -4 }, { 17244, 10, -4 }, { -2756, 10, -4 }, { -804, 10, -4 }, { -12462, 10, -4 }, { 12244, 10, -4 }, { 7244, 10, -4 }, { 12244, 10, -4 }, { 2244, 10, -4 }, { 7244, 10, -4 }, { 22244, 10, -4 }, { -11417, 10, -4 }, { 17244, 10, -4 }, { -2756, 10, -4 }, { 12244, 10, -4 }, { 27244, 10, -4 }, { 22244, 10, -4 }, { 12244, 10, -4 }, { 2244, 10, -4 }, { -27244, 10, -4 }, { -22244, 10, -4 }, { -5856, 10, -4 }, { 1044, 10, -4 }, { 25344, 10, -4 }, { 23444, 10, -4 }, { -8956, 10, -4 }, { 9144, 10, -4 }, { 33444, 10, -4 }, { 25344, 10, -4 }, { 15344, 10, -4 }, { -856, 10, -4 }, { -3341, 10, -3 }, { -24765, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 3, 6, 6, 7, 7, 8, 8, 10, 10, 11, 12, 13, 15, 16, 17, 18, 20, 22 }, aid2 { 9, 10, 14, 22, 8, 9, 11, 14, 23, 12, 13, 11, 15, 16, 17, 18, 20, 21, 19, 19, 21, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 461, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371C07B2002600000000000000000000000000162C000003060 0000000000005801FC00001C0C108020000808C55604BDD1B2481028A4413467640083F0A9710A 3948D83C3864988820A2E0919184200860800248C8271000000000000000000001000000000000 000200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[1,3-benzothiazol-2-yl(phenyl)phosphoryl]thiazol-2-amine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[1,3-benzothiazol-2-yl(phenyl)phosphoryl]-2-thiazolamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[1,3-benzothiazol-2-yl(phenyl)phosphoryl]-1,3-thi azol-2-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[1,3-benzothiazol-2-yl(phenyl)phosphoryl]-1,3-thiazol-2- amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[1,3-benzothiazol-2-yl(phenyl)phosphoryl]-1,3-thiazol-2- amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[1,3-benzothiazol-2-yl(phenyl)phosphoryl]-thiazol-2-yl-ami ne" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C16H12N3OPS2/c20-21(12-6-2-1-3-7-12,19-15-17-10-1 1-22-15)16-18-13-8-4-5-9-14(13)23-16/h1-11H,(H,17,19,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YXBYBXICJONGGY-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 45, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "357.01594136" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C16H12N3OPS2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "357.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)P(=O)(C2=NC3=CC=CC=C3S2)NC4=NC=CS4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)P(=O)(C2=NC3=CC=CC=C3S2)NC4=NC=CS4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 111, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "357.01594136" } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }