67866730 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 16 11 8 8 7 7 6 6 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 1 1 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 21 22 22 23 23 24 24 25 17 19 20 43 20 7 9 30 18 19 8 26 27 10 28 29 11 13 20 31 32 12 33 14 16 15 34 15 35 36 21 37 18 22 23 21 38 24 39 25 40 25 41 42 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 16 12 37 21 38 19 2 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 42 43 3.2152 6.0546 12.2988 10.7988 8.2988 3.2152 9.2988 9.7988 7.7988 10.7988 6.7988 6.2988 8.2988 6.7988 7.7988 5.2988 2.269 2.269 3.7988 11.2988 4.7988 1.403 1.403 0.5369 0.5369 9.1912 9.8814 9.9065 9.2162 7.9888 10.6912 11.3814 6.4888 8.9188 6.4888 8.1088 4.9888 5.1088 1.403 1.403 0 0 12.6088 3.0737 7.7313 4.8671 5.7331 3.135 1.4642 3.135 4.001 2.269 4.001 2.269 1.403 1.403 0.5369 0.5369 1.403 2.769 1.769 2.269 4.8671 2.269 3.269 1.269 2.769 1.769 2.5244 2.923 4.6116 4.2131 3.672 3.3905 3.789 2.8059 1.403 0 0 0.866 2.8059 3.889 0.649 3.079 1.459 5.404 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 9 9 11 12 13 14 17 17 18 22 23 24 17 19 18 19 11 13 12 14 15 15 18 22 23 24 25 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 443 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B302040000000000000000000000000016000000030600000000000005801F400001E04100800000C08C1DE0430C9B2C81208AC0324F24C0083F0A0610A384898BD3864980820B2E09191846008649000E8C8073480000E00000040000001000000008000000200000000000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H18N2O2S.Na/c22-19(23)9-4-12-20-15-6-3-5-14(13-15)10-11-18-21-16-7-1-2-8-17(16)24-18;/h1-3,5-8,10-11,13,20H,4,9,12H2,(H,22,23);/b11-10+; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YPJFPBURCNDHBU-ASTDGNLGSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 361.09866828 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H18N2NaO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 361.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)N=C(S2)C=CC3=CC(=CC=C3)NCCCC(=O)O.[Na] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)N=C(S2)/C=C/C3=CC(=CC=C3)NCCCC(=O)O.[Na] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 90.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 361.09866828 25 0 0 0 1 1 0 0 2 -1