15947913 -OEChem-10051721163D 64 66 0 1 0 0 0 0 0999 V2000 -4.0148 0.3846 0.5981 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -1.2450 2.1612 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3768 1.6205 1.0109 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2271 -0.0631 1.2574 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5368 -0.0341 -1.6387 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2821 -0.1036 1.6903 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0784 -2.8955 -2.0931 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8520 -0.8912 0.5878 N 0 0 1 0 0 0 0 0 0 0 0 0 1.4876 -0.0958 0.2155 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8792 -2.8897 -0.6262 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1479 -3.2786 1.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9218 -4.5534 0.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3018 -3.5810 1.9698 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2888 -2.2006 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4690 -0.5485 0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6657 -0.0993 1.4046 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5939 0.7070 1.0180 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2823 2.0115 0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4900 0.6564 -1.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4149 3.0079 0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9469 1.4978 -2.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 -0.4356 0.6254 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7088 1.3122 -3.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4814 -1.2828 -0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6636 0.3707 -2.9297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5052 3.9561 1.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3722 2.9807 -0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8957 -1.6792 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5526 4.8773 1.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4196 3.9019 -0.7457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5097 4.8503 0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5976 -2.5502 -1.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7650 -3.7079 -1.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -3.3722 1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4436 -5.4774 1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5875 -4.6506 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2260 -3.0303 1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0760 -3.8494 2.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3325 -2.1388 -0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7203 -2.4618 -0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5185 0.2192 -0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9746 -1.4175 -0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2740 0.5238 2.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1098 0.9547 1.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0027 1.8078 -0.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5947 2.4947 0.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1622 -0.4114 -0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0879 -1.6674 2.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1061 2.1621 -1.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5783 1.8028 -4.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5119 -0.7172 -1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8791 -2.1821 -0.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7671 3.9857 2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3132 2.2483 -1.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4629 -0.0935 -3.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5025 -0.7795 0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 -2.2282 0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6233 5.6152 2.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1650 3.8808 -1.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3254 5.5674 0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2109 -2.5784 0.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7210 -4.7307 -1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7811 -3.3212 -1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4708 -3.6948 -2.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 1 19 1 0 0 0 0 2 16 1 0 0 0 0 2 48 1 0 0 0 0 5 19 1 0 0 0 0 5 25 1 0 0 0 0 6 22 2 0 0 0 0 7 32 2 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 17 1 0 0 0 0 9 22 1 0 0 0 0 9 47 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 61 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 21 2 0 0 0 0 20 26 2 0 0 0 0 20 27 1 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 23 50 1 0 0 0 0 24 28 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 55 1 0 0 0 0 26 29 1 0 0 0 0 26 53 1 0 0 0 0 27 30 2 0 0 0 0 27 54 1 0 0 0 0 28 32 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 31 2 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 M END > DB08223 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IKOPFHKAECNGQI-VQTJNVASSA-N/SDF?record_type=3d > [H][C@@](O)(CN(CC1CC1)S(=O)(=O)C1=CC=CO1)[C@]([H])(CC1=CC=CC=C1)NC(=O)CCC(=O)NC > InChI=1S/C23H31N3O6S/c1-24-21(28)11-12-22(29)25-19(14-17-6-3-2-4-7-17)20(27)16-26(15-18-9-10-18)33(30,31)23-8-5-13-32-23/h2-8,13,18-20,27H,9-12,14-16H2,1H3,(H,24,28)(H,25,29)/t19-,20+/m0/s1 > IKOPFHKAECNGQI-VQTJNVASSA-N > C23H31N3O6S > 477.574 > 477.193356429 > 5 > 64 > -9.566261739742341e-08 > 49.61643032922798 > 1 > 3 > 0 > 1 > N'-[(2S,3R)-4-[N-(cyclopropylmethyl)furan-2-sulfonamido]-3-hydroxy-1-phenylbutan-2-yl]-N-methylbutanediamide > 1.06 > 0.7427679629999997 > -3.64 > 1 > 0 > 3 > 0 > 14.985716043773358 > 14.059953331493116 > -1.4208300573988082 > 128.95 > 121.7241 > 12 > 1 > 1.08e-01 g/l > biotin > 0 $$$$