63148736 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 16 8 8 7 7 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 1 1 2 2 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 12 12 12 13 13 13 15 15 16 17 17 18 18 19 19 20 14 15 11 34 11 8 9 12 14 16 7 8 10 11 9 21 22 23 24 25 26 13 27 28 14 29 30 31 32 33 16 17 18 19 35 20 36 20 37 38 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 6 7 8 10 11 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 36 37 38 4.6783 7.9643 9.4643 6.7619 4.6783 7.9643 7.0983 7.7564 6.3551 8.9425 8.4643 6.2619 9.2515 5.2619 3.732 3.732 2.866 2.866 2 2 6.6375 7.4627 8.373 7.7564 5.8182 5.9907 8.9641 9.5564 6.8445 6.1542 9.8411 9.4431 8.6618 8.2743 2.866 2.866 1.4631 1.4631 2.4136 -2.0719 -1.2059 0.7428 0.8041 -0.3399 -0.8399 0.6383 -0.1707 -0.1319 -1.2059 1.6088 0.8191 1.6088 2.1088 1.1088 2.6088 0.6088 2.1088 1.1088 -1.2547 -1.3414 0.7031 1.2583 0.1393 -0.6723 -0.7516 -0.2182 1.8209 2.2194 0.6275 1.4088 1.0107 -2.6088 3.2288 -0.0112 2.4188 0.7988 8 8 8 8 3 8 8 8 8 8 8 1 1 5 5 6 15 15 16 17 18 19 14 15 14 16 10 16 17 18 19 20 20 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 379 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 1 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 00000371E0733000400000000000000000000000000162C0000030000000000000005801F000001E04000800000E08C1D60432C9B3081208AC0124F24C0083F0A0610A3848983D3864980860BAE09191946008668000E8C8073400000B00000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-pyrrolidine-3-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-3-pyrrolidinecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1,3-benzothiazol-2-ylmethyl)-3-ethylpyrrolidine-3-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1,3-benzothiazol-2-ylmethyl)-3-ethylpyrrolidine-3-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-pyrrolidine-3-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-pyrrolidine-3-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H18N2O2S/c1-2-15(14(18)19)7-8-17(10-15)9-13-16-11-5-3-4-6-12(11)20-13/h3-6H,2,7-10H2,1H3,(H,18,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DOYZPISGSRFZDF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 290.10889899 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H18N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 290.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1(CCN(C1)CC2=NC3=CC=CC=C3S2)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1(CCN(C1)CC2=NC3=CC=CC=C3S2)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 81.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 290.10889899 20 1 0 1 0 0 0 0 1 -1