54692914 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 16 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 9 9 10 10 10 11 11 11 12 13 13 14 15 15 16 17 18 18 19 21 21 21 21 23 23 23 25 25 25 22 24 16 33 14 20 9 10 14 20 22 34 8 22 24 12 13 11 26 27 12 28 29 15 16 18 17 19 30 17 20 19 31 32 23 24 35 36 25 37 38 39 40 41 1 1 1 1 2 2 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 255 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 9.0437 4.666 6.3981 6.3981 4.666 7.2641 8.2347 9.2128 3.8 4.3009 3.3073 2.9061 3.8 5.5321 2 4.666 5.5321 2.9061 2 6.3981 10.7073 8.1301 11.2951 9.7128 12.2896 4.9025 4.2315 3.401 2.7121 1.4643 2.9132 1.4643 4.1291 7.2641 11.2646 10.5364 10.7379 11.466 12.3544 12.9062 12.2248 -0.4102 -1.8169 1.1831 -1.8169 1.1831 -0.3169 -1.8115 -2.0194 0.6831 2.1074 2.1269 1.2177 -0.3169 0.6831 0.7039 -0.8169 -0.3169 -0.8516 -0.3378 -0.8169 -1.0488 -0.8169 -1.8578 -1.1534 -1.7533 2.2573 2.7235 2.7398 2.3004 1.0159 -1.4716 -0.6498 -2.1269 0.3031 -0.777 -0.4528 -2.1296 -2.4538 -2.3699 -1.6885 -1.1367 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 7 7 8 9 9 12 13 13 14 15 16 18 22 24 9 14 8 22 24 12 13 15 16 18 17 19 17 19 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 611 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB000400000000000000000000000000162C0000030400000000000005881C000001E04180800000C0CC1DA0433D083C00208AE02257270009200826120191D8801384CC888262AE8D99184700876CF03C8D90790C0E00E00000200000200000000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-hydroxy-11-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-hydroxy-11-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-hydroxy-11-oxo-<I>N</I>-(5-propyl-1,3,4-thiadiazol-2-yl)-1-azatricyclo[6.3.1.0<SUP>4,12</SUP>]dodeca-4(12),5,7,9-tetraene-10-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-hydroxy-11-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-oxidanyl-11-oxidanylidene-N-(5-propyl-1,3,4-thiadiazol-2-yl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-hydroxy-11-keto-N-(5-propyl-1,3,4-thiadiazol-2-yl)-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H16N4O3S/c1-2-4-11-19-20-17(25-11)18-15(23)12-14(22)10-6-3-5-9-7-8-21(13(9)10)16(12)24/h3,5-6,22H,2,4,7-8H2,1H3,(H,18,20,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CULYDDIZTWJTLE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 356.09431156 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H16N4O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 356.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC1=NN=C(S1)NC(=O)C2=C(C3=CC=CC4=C3N(C2=O)CC4)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC1=NN=C(S1)NC(=O)C2=C(C3=CC=CC4=C3N(C2=O)CC4)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 124 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 356.09431156 25 0 0 0 0 0 0 0 1 -1