122522051 -OEChem-12152013133D 75 78 0 1 0 0 0 0 0999 V2000 1.1764 0.5050 2.2507 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0489 -3.3740 0.9313 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.5994 -5.0745 -0.9170 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5423 0.8386 3.6130 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3030 1.3728 1.4857 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0736 -0.9353 1.8603 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7306 2.3092 -0.9843 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0497 3.8037 -1.4861 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5665 -1.0872 2.2042 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.8435 -0.9787 -0.4556 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7367 5.4071 0.5993 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0115 -1.5664 0.9161 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4235 -2.1466 2.8043 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6923 -3.4649 2.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1920 -0.5774 -0.7950 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4037 -1.1222 0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1944 0.2325 -2.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6700 0.2978 1.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1063 -1.7841 -0.8276 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2916 1.4606 -2.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8528 -0.0412 1.9873 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6662 0.4730 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5935 4.2462 0.3534 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0724 4.6271 0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4354 -1.6634 -0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6195 -3.0163 -1.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0319 -0.2048 1.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8455 0.3093 -0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0284 -0.0296 -0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0124 3.4597 -0.8124 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6638 5.3578 1.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2913 5.4634 -1.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2775 -2.7748 -0.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4616 -4.1278 -1.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7906 -4.0071 -0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2511 -0.2002 -0.8776 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4816 0.0812 -0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1996 -0.6461 -2.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6606 -0.0831 -1.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3785 -0.8104 -2.9254 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6091 -0.5290 -2.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5899 -1.2229 0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5856 -1.9536 3.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3924 -2.2131 2.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3514 -4.3265 2.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1500 -3.5504 3.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5381 0.0714 0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2173 -1.2282 -1.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8806 -0.4010 -2.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2223 0.5552 -2.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2449 1.1770 -1.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3699 2.0055 -2.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8772 -0.1899 3.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7602 0.7495 -0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5250 3.5975 1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6468 3.6994 -0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8272 -0.7084 -0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5952 -3.1391 -1.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9212 -0.4992 1.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8009 0.4870 -1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7590 6.4189 -1.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9504 4.9303 -2.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3561 5.6818 -1.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4967 4.7888 2.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2348 6.3568 1.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7460 5.4801 1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3124 -2.6812 -0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0843 -5.0865 -1.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7877 5.0934 0.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0498 5.8993 1.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5693 0.4598 0.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2677 -0.9070 -2.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6186 0.1423 -0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3395 -1.1640 -3.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5270 -0.6570 -2.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 9 1 0 0 0 0 1 18 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 35 1 0 0 0 0 6 16 2 0 0 0 0 7 20 1 0 0 0 0 7 30 1 0 0 0 0 8 30 2 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 48 1 0 0 0 0 11 23 1 0 0 0 0 11 69 1 0 0 0 0 11 70 1 0 0 0 0 12 16 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 15 47 1 0 0 0 0 17 20 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 27 1 0 0 0 0 21 53 1 0 0 0 0 22 28 2 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 30 1 0 0 0 0 23 55 1 0 0 0 0 24 31 1 0 0 0 0 24 32 1 0 0 0 0 24 56 1 0 0 0 0 25 33 1 0 0 0 0 25 57 1 0 0 0 0 26 34 2 0 0 0 0 26 58 1 0 0 0 0 27 29 2 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 29 36 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 33 35 2 0 0 0 0 33 67 1 0 0 0 0 34 35 1 0 0 0 0 34 68 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 37 71 1 0 0 0 0 38 40 2 0 0 0 0 38 72 1 0 0 0 0 39 41 2 0 0 0 0 39 73 1 0 0 0 0 40 41 1 0 0 0 0 40 74 1 0 0 0 0 41 75 1 0 0 0 0 M END > DB16147 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UUIBKACUTXYSAK-YCVJPRETSA-N/SDF?record_type=3d > CC(C)[C@H](N)C(=O)OCC[C@H](NC(=O)[C@@H]1SCCN1S(=O)(=O)C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=C(F)C=C1 > InChI=1S/C30H34FN3O5S2/c1-20(2)27(32)30(36)39-18-16-26(23-8-12-24(31)13-9-23)33-28(35)29-34(17-19-40-29)41(37,38)25-14-10-22(11-15-25)21-6-4-3-5-7-21/h3-15,20,26-27,29H,16-19,32H2,1-2H3,(H,33,35)/t26-,27-,29-/m0/s1 > UUIBKACUTXYSAK-YCVJPRETSA-N > C30H34FN3O5S2 > 599.74 > 599.192391718 > 5 > 75 > 0.7503702316437132 > 61.259801054080505 > 0 > 2 > 0 > 0 > (3S)-3-{[(2S)-3-{[1,1'-biphenyl]-4-sulfonyl}-1,3-thiazolidin-2-yl]formamido}-3-(4-fluorophenyl)propyl (2S)-2-amino-3-methylbutanoate > 3.64 > 4.549498344 > -5.96 > 1 > 1 > 4 > 1 > 12.724526542649771 > 7.477983458063043 > 118.80000000000001 > 157.81719999999993 > 11 > 0 > 6.63e-04 g/l > 2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate > 0 $$$$