70876250 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 16 9 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 15 16 16 17 17 17 18 18 19 19 20 20 20 21 23 24 24 25 26 26 28 28 29 30 30 31 32 32 32 33 33 34 34 35 35 36 36 37 37 38 21 30 27 22 25 8 9 12 16 18 25 14 22 58 10 39 40 11 41 42 11 43 44 45 46 13 47 48 14 49 50 51 52 16 17 19 53 54 55 24 56 57 21 23 26 59 22 23 28 29 60 27 61 31 27 62 29 63 64 31 32 65 33 66 67 34 35 36 68 37 69 38 70 38 71 72 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 15 16 17 19 53 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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 4.7097 2 8.1518 3.1113 12.4876 4.7097 9.0236 13.3996 12.596 14.0716 13.5749 11.6197 10.7556 9.8877 4.1992 4.9322 4.4217 5.4915 3.2436 7.2915 5.4915 8.1556 6.3855 3.6886 3.7348 2.5105 2.733 7.2915 6.3855 3.7348 3.3009 3.1113 3.4766 4.4654 2.8531 4.8308 3.2185 4.2073 13.8998 13.0875 11.976 12.5336 14.5746 14.4847 13.3856 14.1423 12.0164 11.2193 10.3589 11.156 10.2844 9.4873 4.7916 5.5035 5.2686 4.993 4.7581 9.026 3.1056 6.3783 3.8266 1.9181 7.8273 6.3783 2.6809 2.701 2.5822 4.852 2.24 5.4439 2.8319 4.4338 -1.2953 4.6473 1.8523 1.511 0.369 0.9516 0.3556 0.7793 -0.6251 0.0387 -0.8293 0.8657 0.3623 0.859 2.6068 1.9266 3.5817 0.3282 2.312 0.349 -0.6718 0.8523 0.8628 4.2618 0.7291 2.9922 3.9671 -0.6927 -1.2065 -1.0728 -0.1718 -1.8546 -2.7855 -2.9346 -3.5674 -3.8654 -4.4982 -4.6473 1.1456 1.315 -0.6275 -1.242 -0.3238 0.501 -1.4196 -1.0792 1.3421 1.3391 -0.1142 -0.1111 1.3355 1.3324 2.7895 1.6857 2.4474 3.3408 4.1025 -0.2643 1.7075 1.4828 4.8663 2.8094 -1.0047 -1.8265 -0.1718 -1.3898 -2.1779 -2.4498 -3.4749 -3.9578 -4.983 -5.2244 3 8 8 8 8 8 8 8 8 8 8 8 8 15 18 18 20 20 21 28 33 33 34 35 36 37 16 21 23 23 28 29 29 34 35 36 37 38 38 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 922 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B3100400000000000000000000000000160000000306080000400000000014000001F04100000000D08C1D80430C183C00008880225525000820000250A1008889D0864C8082032E0D591842108609600E8C9871C88808E10000040000001002000008000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-benzyl-5-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-4-oxo-N-(3-pyrrolidin-1-ylpropyl)-1,5-benzothiazepine-7-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(4-fluoro-1-cyclohexa-2,4-dienyl)methyl]-4-oxo-2-(phenylmethyl)-N-[3-(1-pyrrolidinyl)propyl]-1,5-benzothiazepine-7-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-benzyl-5-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-4-oxo-<I>N</I>-(3-pyrrolidin-1-ylpropyl)-1,5-benzothiazepine-7-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-benzyl-5-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-4-oxo-N-(3-pyrrolidin-1-ylpropyl)-1,5-benzothiazepine-7-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(4-fluoranylcyclohexa-2,4-dien-1-yl)methyl]-4-oxidanylidene-2-(phenylmethyl)-N-(3-pyrrolidin-1-ylpropyl)-1,5-benzothiazepine-7-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-benzyl-5-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-4-keto-N-(3-pyrrolidinopropyl)-1,5-benzothiazepine-7-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C31H34FN3O2S/c32-26-12-9-24(10-13-26)22-35-28-20-25(31(37)33-15-6-18-34-16-4-5-17-34)11-14-29(28)38-27(21-30(35)36)19-23-7-2-1-3-8-23/h1-3,7-9,11-14,20-21,24H,4-6,10,15-19,22H2,(H,33,37) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MITVBPRXIOGAPF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 531.23557667 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H34FN3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 531.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(C1)CCCNC(=O)C2=CC3=C(C=C2)SC(=CC(=O)N3CC4CC=C(C=C4)F)CC5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(C1)CCCNC(=O)C2=CC3=C(C=C2)SC(=CC(=O)N3CC4CC=C(C=C4)F)CC5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 78 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 531.23557667 38 1 0 1 0 0 0 0 1 -1