447362 -OEChem-10051721213D 49 52 0 1 0 0 0 0 0999 V2000 -8.6679 1.6177 1.2602 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5592 -2.1285 -0.2073 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8532 -1.0572 1.2435 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6378 -2.9427 0.9879 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4368 -2.7131 -1.5263 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3106 1.6716 -1.8591 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3241 -0.9633 0.0078 N 0 0 2 0 0 0 0 0 0 0 0 0 1.4757 1.1458 0.3931 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1950 -0.6674 -1.3788 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1537 -1.2413 0.8861 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2368 -0.3572 1.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1512 0.2325 1.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2184 0.0578 -1.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9386 1.0112 -0.8844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5731 2.0725 0.6326 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1190 -1.2536 -0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8791 1.3656 0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8208 -0.7204 -1.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0387 -0.1057 -0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1845 -0.2185 0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4715 1.3526 -0.8259 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4911 0.7282 1.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0540 0.5609 -1.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3056 0.3114 1.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6879 0.6956 -1.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7074 0.0712 1.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3057 0.0549 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1672 1.0882 -0.9158 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2898 0.9632 0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5730 -0.6318 -0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3761 -1.1039 2.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9989 0.4217 1.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2314 0.7665 2.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8958 -0.5719 1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1285 0.6659 -1.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0851 -0.4425 -2.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4887 2.4895 1.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4972 2.9207 -0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 -0.7523 -2.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0066 1.8532 -1.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 0.7370 2.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9719 0.6664 -2.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3980 0.2118 2.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1098 0.7149 -2.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1619 -0.4171 2.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9319 1.5953 -1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0785 -1.1530 -1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8194 -0.2282 -2.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0274 -1.6636 0.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 7 1 0 0 0 0 2 16 1 0 0 0 0 3 16 1 0 0 0 0 3 20 1 0 0 0 0 6 14 2 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 30 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 10 30 2 0 0 0 0 10 49 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 2 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 40 1 0 0 0 0 22 26 2 0 0 0 0 22 41 1 0 0 0 0 23 28 2 0 0 0 0 23 42 1 0 0 0 0 24 29 2 0 0 0 0 24 43 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 46 1 0 0 0 0 M END > DB08495 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VXONTEUOQXFJJS-UHFFFAOYSA-N/SDF?record_type=3d > NC(=N)C1=CC=C(CN2CCN(CC2=O)S(=O)(=O)C2=CC3=C(S2)C=C(Cl)C=C3)C=C1 > InChI=1S/C20H19ClN4O3S2/c21-16-6-5-15-9-19(29-17(15)10-16)30(27,28)25-8-7-24(18(26)12-25)11-13-1-3-14(4-2-13)20(22)23/h1-6,9-10H,7-8,11-12H2,(H3,22,23) > VXONTEUOQXFJJS-UHFFFAOYSA-N > C20H19ClN4O3S2 > 462.973 > 462.058709581 > 5 > 49 > 0.9999671875008648 > 46.65527328233441 > 1 > 2 > 0 > 1 > 4-({4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl}methyl)benzene-1-carboximidamide > 2.33 > 2.2645036356666663 > -4.65 > 0 > 1 > 4 > 1 > 17.007124601030853 > 11.483946245642509 > 107.56 > 127.3304 > 4 > 1 > 1.03e-02 g/l > biotin > 0 $$$$