70635691 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 20 16 8 8 7 7 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 3 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 12 14 14 15 15 16 16 17 17 18 18 19 9 10 13 30 13 7 10 12 10 14 8 9 20 11 13 21 22 23 24 25 26 27 28 29 15 16 17 31 18 32 19 33 19 34 35 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 7 5 8 9 20 3 1 8 7 11 13 21 3 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 7.7763 3.1825 5.1597 5.3407 2.3735 1.403 3.3517 3.7584 3.8517 2.269 3.1706 1.6304 4.7529 1.403 2.269 0.5369 2.269 0.5369 1.403 3.9708 3.1418 4.2665 4.3532 3.6722 2.8062 2.669 2.0452 1.1696 1.2155 5.7763 2.8059 0 2.8059 0 1.403 3.5233 3.7133 7.254 5.5315 5.1145 3.62 5.3224 6.236 4.4564 4.12 7.045 5.7836 6.3405 2.62 2.12 2.12 1.12 1.12 0.62 5.3549 6.1712 3.9957 4.8208 7.4094 7.5466 6.6806 6.2444 6.1985 5.3229 7.3189 2.43 2.43 0.81 0.81 0 3 3 8 8 8 8 8 8 7 8 14 14 15 16 17 18 9 11 15 16 17 18 19 19 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 340 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0733000400008000000000000000000000160000000300000000000000000010000001E04000800000D28C5D004B3C883000208A80024D26C0082100160021009880108648808203AA0999184600066800008C8071000000800000000000000000000000000000000000000000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H16N2O2S.Ca/c1-9(12(16)17)11-8-18-13(15(11)2)14-10-6-4-3-5-7-10;/h3-7,9,11H,8H2,1-2H3,(H,16,17); InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YTKINAFYOWTXBL-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 304.0558398 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H16CaN2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 304.42 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1CSC(=NC2=CC=CC=C2)N1C)C(=O)O.[Ca] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1CSC(=NC2=CC=CC=C2)N1C)C(=O)O.[Ca] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 78.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 304.0558398 19 2 0 2 0 0 0 0 2 -1