70628720 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 20 17 8 8 8 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 1 1 3 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 18 19 19 20 21 22 22 22 23 23 23 18 6 10 13 21 21 7 8 24 9 25 26 11 12 27 28 29 13 16 14 30 15 31 18 17 32 17 33 19 34 35 20 20 36 37 22 23 38 39 40 41 42 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 6 3 7 8 24 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 39 40 41 42 3.751 7.4651 4.001 5.7331 7.4651 3.135 3.135 2.269 2.269 4.8671 1.403 2.269 5.7331 0.5369 1.403 4.8671 0.5369 6.5991 5.7331 6.5991 6.5991 6.5991 7.4651 3.135 3.3471 3.7456 1.959 1.732 2.579 1.403 2.8059 0 1.403 4.3301 0 5.7331 7.136 6.3871 5.9885 7.7751 8.0021 7.1551 0 5.12 5.12 6.12 6.12 4.62 3.62 5.12 3.12 4.62 4.62 6.12 5.12 5.12 6.62 3.62 6.12 4.62 3.12 3.62 6.62 7.62 8.12 5.24 3.0374 3.7277 3.6569 2.81 2.5831 4 6.43 4.81 7.24 3.31 6.43 2.5 3.31 8.2026 7.5123 7.5831 8.43 8.6569 3 8 8 8 8 8 8 8 8 8 8 8 8 6 8 8 10 10 11 12 13 14 15 16 18 19 7 11 12 13 16 14 15 18 17 17 19 20 20 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 341 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 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 00000371E0783000040008000000000000000000000000000000306000000000000000014000001A02000000000C16A09822320E80000400880220D20800020800202540088801068B880D262385331A823A22A4C0110AA80780C0A00E00000001000048000000000200009000000000000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H19ClO3.Ca/c1-3-15(13-9-6-5-7-10-13)21-16-12-8-11-14(19)18(16)22-17(20)4-2;/h5-12,15H,3-4H2,1-2H3; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OXCJFASTRMJKRU-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 358.0648630 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H19CaClO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 358.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C1=CC=CC=C1)OC2=C(C(=CC=C2)Cl)OC(=O)CC.[Ca] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C1=CC=CC=C1)OC2=C(C(=CC=C2)Cl)OC(=O)CC.[Ca] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 35.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 358.0648630 23 1 0 1 0 0 0 0 2 -1