71481120 -OEChem-09032011343D 64 65 0 1 0 0 0 0 0999 V2000 4.8768 0.3520 2.1246 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7881 1.8122 -0.1273 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3452 -2.9562 0.7721 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4831 1.7030 2.8073 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4895 0.8417 1.4721 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9685 -0.3980 1.5387 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9449 -0.2526 3.0546 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4480 0.0218 -0.0864 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7397 -0.4548 -1.5457 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8306 0.9194 -0.4220 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 -4.1718 -1.2245 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6589 1.3837 -0.1315 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9147 -1.8574 -1.3695 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6678 -0.5980 -0.9887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9639 0.2041 0.1189 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3240 -2.4190 -2.7338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9921 -3.8940 -2.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9457 1.1624 0.8202 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2007 -3.0221 -0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3754 1.9006 -0.5305 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6780 1.1809 0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2709 3.4172 -0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3232 4.2471 -1.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2040 5.7444 -0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1848 3.9983 -2.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2344 0.2497 -0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1601 -1.1294 -0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4617 -1.2339 0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5319 -1.9573 1.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6016 -0.6074 -0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7420 -2.0544 2.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8118 -0.7044 0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8819 -1.4280 1.5593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8297 -1.6915 -1.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6786 -0.8787 -0.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7847 0.0365 -1.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5605 -0.4850 0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -2.2942 -2.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8027 -1.9369 -3.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9407 -4.0991 -2.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6344 -4.5263 -3.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3747 1.9427 1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9165 1.3023 -1.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3445 -5.1053 -0.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2168 1.6413 -1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7361 3.7506 -0.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 3.6412 0.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3271 3.9330 -0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2110 2.2771 -0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1528 1.8462 0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2275 6.1310 -1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4511 2.9713 -2.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3208 5.9419 0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8584 4.6543 -3.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9782 6.3080 -1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1637 4.1920 -2.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8365 2.2516 3.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5569 -2.0305 -0.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3433 -1.0389 -1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6501 -2.4480 1.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5591 -0.0392 -1.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7966 -2.6172 2.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6993 -0.2163 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8241 -1.5033 2.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 2 49 1 0 0 0 0 3 19 2 0 0 0 0 4 57 1 0 0 0 0 5 21 2 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 26 2 0 0 0 0 10 15 1 0 0 0 0 10 21 1 0 0 0 0 10 43 1 0 0 0 0 11 17 1 0 0 0 0 11 19 1 0 0 0 0 11 44 1 0 0 0 0 12 20 1 0 0 0 0 12 26 1 0 0 0 0 12 50 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 18 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 24 51 1 0 0 0 0 24 53 1 0 0 0 0 24 55 1 0 0 0 0 25 52 1 0 0 0 0 25 54 1 0 0 0 0 25 56 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 60 1 0 0 0 0 30 32 2 0 0 0 0 30 61 1 0 0 0 0 31 33 2 0 0 0 0 31 62 1 0 0 0 0 32 33 1 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 M END > DB15796 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BSPZFJDYQHDZNR-ASPXRTSYSA-N/SDF?record_type=3d > CC(C)C[C@H](NC(=O)OCC1=CC=CC=C1)C(=O)N[C@@H](CC1CCNC1=O)C(O)S(O)(=O)=O > InChI=1S/C21H31N3O8S/c1-13(2)10-16(24-21(28)32-12-14-6-4-3-5-7-14)19(26)23-17(20(27)33(29,30)31)11-15-8-9-22-18(15)25/h3-7,13,15-17,20,27H,8-12H2,1-2H3,(H,22,25)(H,23,26)(H,24,28)(H,29,30,31)/t15?,16-,17-,20?/m0/s1 > BSPZFJDYQHDZNR-ASPXRTSYSA-N > C21H31N3O8S > 485.55 > 485.183186144 > 7 > 64 > -1.000009611564459 > 48.6212319998514 > 1 > 5 > 0 > 0 > (2S)-2-[(2S)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanamido]-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonic acid > -0.41 > -0.5460392160656031 > -2.43 > 0 > -1 > 2 > -1 > 12.0596160595329 > -0.8830937242594713 > -1.5016113709203722 > 171.12999999999997 > 117.39799999999994 > 12 > 1 > 1.79e+00 g/l > unii-71TH42O2CQ > 0 $$$$