448069 -OEChem-10051720383D 79 84 0 1 0 0 0 0 0999 V2000 5.3283 -0.5036 1.1623 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0995 -1.7260 -3.5921 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6721 0.5359 -3.2867 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1607 -0.8095 2.1460 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3282 3.8048 -0.2862 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2758 -1.9209 0.1309 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5237 0.4588 0.2570 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9137 1.5869 0.3746 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3358 1.7912 0.5285 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6529 -3.9204 0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3925 -4.8520 1.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0050 -3.5383 0.8163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4457 -3.2076 0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7035 -1.9735 -1.2278 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6247 -1.3881 -2.3018 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8042 0.1239 -2.2231 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4139 0.6154 -0.9081 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3115 -0.7603 0.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7338 -1.4325 -1.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8196 0.0684 -0.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1795 1.6893 0.9606 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6930 -2.4107 -0.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5858 0.9870 0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1738 2.5071 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9630 -2.3591 0.7332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3147 -3.3712 -1.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5131 0.8223 1.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3707 2.0053 -0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1902 2.3108 0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6040 3.4629 -0.7173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8545 -3.2682 1.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2063 -4.2802 -0.8625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4761 -4.2288 0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2253 1.6760 2.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0829 2.8590 0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1240 3.0704 -0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3299 4.2224 -1.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0102 2.6945 1.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6939 4.0260 -1.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5464 2.8669 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2075 1.1255 0.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0309 -0.3206 1.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3801 0.9607 0.8854 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5759 -4.2091 -0.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0485 -4.9654 2.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8151 -5.7515 0.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8372 -3.5533 0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0727 -2.7734 1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5564 -3.8240 0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5226 -3.0703 1.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6306 -3.0391 -1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6087 -1.8704 -2.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8423 0.6170 -2.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5587 1.6894 -1.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8243 -0.4647 -0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0557 -1.2451 -2.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3917 -0.0400 -1.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7931 -0.9357 -0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0884 2.2742 1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7743 1.4726 1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0607 -2.6959 -3.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7101 1.5076 -3.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4980 -1.6096 1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1110 -3.4234 -2.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9161 0.0277 2.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4334 2.1459 -1.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4876 1.5829 1.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6603 3.6528 -0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0664 -3.2266 2.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6901 -5.0283 -1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1704 1.5464 3.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6934 3.6525 0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1710 -4.9360 0.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0052 4.9700 -2.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5649 3.3591 2.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4039 4.6262 -1.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2079 0.8657 0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6734 -1.1309 1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3914 1.3432 0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 15 1 0 0 0 0 2 61 1 0 0 0 0 3 16 1 0 0 0 0 3 62 1 0 0 0 0 4 18 2 0 0 0 0 5 40 2 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 18 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 21 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 8 77 1 0 0 0 0 9 41 2 0 0 0 0 9 43 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 14 51 1 0 0 0 0 15 16 1 0 0 0 0 15 52 1 0 0 0 0 16 17 1 0 0 0 0 16 53 1 0 0 0 0 17 20 1 0 0 0 0 17 54 1 0 0 0 0 19 22 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 23 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 24 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 25 63 1 0 0 0 0 26 32 2 0 0 0 0 26 64 1 0 0 0 0 27 34 1 0 0 0 0 27 65 1 0 0 0 0 28 35 2 0 0 0 0 28 66 1 0 0 0 0 29 36 1 0 0 0 0 29 67 1 0 0 0 0 30 37 2 0 0 0 0 30 68 1 0 0 0 0 31 33 2 0 0 0 0 31 69 1 0 0 0 0 32 33 1 0 0 0 0 32 70 1 0 0 0 0 33 73 1 0 0 0 0 34 38 2 0 0 0 0 34 71 1 0 0 0 0 35 38 1 0 0 0 0 35 72 1 0 0 0 0 36 39 2 0 0 0 0 36 40 1 0 0 0 0 37 39 1 0 0 0 0 37 74 1 0 0 0 0 38 75 1 0 0 0 0 39 76 1 0 0 0 0 42 43 2 0 0 0 0 42 78 1 0 0 0 0 43 79 1 0 0 0 0 M END > DB04609 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HFLCERPZYCWLSZ-VKONIRKNSA-N/SDF?record_type=3d > O[C@@H]1[C@@H](O)[C@@H](CC2=CC=CC=C2)N(CC2=CC(=CC=C2)C(=O)NC2=NC=CS2)C(=O)N(CC2CC2)[C@@H]1CC1=CC=CC=C1 > InChI=1S/C34H36N4O4S/c39-30-28(19-23-8-3-1-4-9-23)37(21-25-14-15-25)34(42)38(29(31(30)40)20-24-10-5-2-6-11-24)22-26-12-7-13-27(18-26)32(41)36-33-35-16-17-43-33/h1-13,16-18,25,28-31,39-40H,14-15,19-22H2,(H,35,36,41)/t28-,29-,30+,31+/m1/s1 > HFLCERPZYCWLSZ-VKONIRKNSA-N > C34H36N4O4S > 596.739 > 596.24572635 > 5 > 79 > -2.2515959735752578e-05 > 63.536460643303236 > 0 > 3 > 0 > 0 > 3-{[(4R,5S,6S,7R)-4,7-dibenzyl-3-(cyclopropylmethyl)-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl}-N-(1,3-thiazol-2-yl)benzamide > 3.83 > 5.18445634 > -5.33 > 1 > 0 > 6 > 0 > 13.241365698694416 > 11.657024689712744 > 0.014295756379485661 > 105.99999999999999 > 167.53079999999994 > 10 > 0 > 2.81e-03 g/l > biotin > 0 $$$$