53358942 -OEChem-10051722443D 71 74 0 1 0 0 0 0 0999 V2000 -0.1635 5.2087 -0.5163 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2063 2.2974 -4.0761 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5262 -0.5486 -2.0714 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7604 2.3721 -1.0958 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1174 -2.6194 0.3388 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8734 1.6286 0.9870 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5103 -2.1702 -1.8568 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1457 -0.0698 -1.2638 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1370 -2.1229 1.4528 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0495 -0.5127 0.8185 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5213 0.3810 2.9401 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3632 -0.2189 0.6321 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2299 -1.7676 0.5231 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8489 0.1598 0.6653 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1929 -0.9908 1.4606 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4975 -2.5701 0.8122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4941 -4.0380 0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0849 0.4198 -0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5228 1.5729 1.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0580 -1.4853 0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0144 0.1184 1.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3611 -4.0237 -1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3071 -4.8209 0.8997 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8041 -4.7531 0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6109 0.2100 -1.8606 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2148 1.2103 -0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4966 2.6182 0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2499 1.8234 2.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2670 0.7905 -2.9462 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8707 1.7911 -1.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1975 3.9138 0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0494 3.1189 2.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3969 1.5810 -2.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0756 4.1642 1.9629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3604 -0.6109 0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2470 0.4617 0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7628 -1.7957 -0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5358 0.3496 -0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0516 -1.9078 -0.8437 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9381 -0.8351 -0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2831 2.6227 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2818 -0.9526 -1.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8681 -2.0180 -0.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4254 0.0933 -0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0396 -0.7796 2.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3554 -2.0597 0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6998 -2.5711 1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6730 -2.9850 1.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4613 -5.8992 0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3651 -4.6034 0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1989 -4.6503 1.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8242 -5.7807 0.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6705 -4.2271 0.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9311 -4.7958 1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5092 -5.0312 -1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1146 -3.3739 -1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3751 -3.6980 -1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6289 1.4093 0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2914 1.0546 3.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8417 0.3738 1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8860 0.6180 -3.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7500 2.4051 -1.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2545 3.3157 3.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3091 5.1687 2.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1373 -2.6693 -0.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2177 1.1929 -0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3244 -2.8476 -1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9381 3.4420 0.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4331 2.2161 -0.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0274 3.0160 -0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4190 -2.2392 -2.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 33 1 0 0 0 0 3 25 1 0 0 0 0 4 27 1 0 0 0 0 5 20 2 0 0 0 0 6 36 1 0 0 0 0 6 41 1 0 0 0 0 7 42 1 0 0 0 0 7 71 1 0 0 0 0 8 42 2 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 48 1 0 0 0 0 10 20 1 0 0 0 0 10 35 1 0 0 0 0 10 60 1 0 0 0 0 11 21 3 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 12 21 1 0 0 0 0 13 16 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 14 44 1 0 0 0 0 15 20 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 18 25 2 0 0 0 0 18 26 1 0 0 0 0 19 27 2 0 0 0 0 19 28 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 29 1 0 0 0 0 26 30 2 0 0 0 0 26 58 1 0 0 0 0 27 31 1 0 0 0 0 28 32 2 0 0 0 0 28 59 1 0 0 0 0 29 33 2 0 0 0 0 29 61 1 0 0 0 0 30 33 1 0 0 0 0 30 62 1 0 0 0 0 31 34 2 0 0 0 0 32 34 1 0 0 0 0 32 63 1 0 0 0 0 34 64 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 37 39 2 0 0 0 0 37 65 1 0 0 0 0 38 40 2 0 0 0 0 38 66 1 0 0 0 0 39 40 1 0 0 0 0 39 67 1 0 0 0 0 40 42 1 0 0 0 0 41 68 1 0 0 0 0 41 69 1 0 0 0 0 41 70 1 0 0 0 0 M END > DB12325 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/TVTXCJFHQKSQQM-LJQIRTBHSA-N/SDF?record_type=3d > COC1=CC(=CC=C1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@](C#N)([C@H]1C1=CC=CC(Cl)=C1F)C1=CC=C(Cl)C=C1F)C(O)=O > InChI=1S/C31H29Cl2F2N3O4/c1-30(2,3)14-24-31(15-36,19-10-9-17(32)13-21(19)34)25(18-6-5-7-20(33)26(18)35)27(38-24)28(39)37-22-11-8-16(29(40)41)12-23(22)42-4/h5-13,24-25,27,38H,14H2,1-4H3,(H,37,39)(H,40,41)/t24-,25-,27+,31-/m0/s1 > TVTXCJFHQKSQQM-LJQIRTBHSA-N > C31H29Cl2F2N3O4 > 616.49 > 615.1503182 > 6 > 71 > 60.10964326908311 > 1 > 3 > 0 > 0 > 4-[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-amido]-3-methoxybenzoic acid > 5.75 > 4.50315408489635 > -5.79 > 1 > 4 > 0 > 12.069250405637629 > 3.9136611458463086 > 7.101679300715532 > 111.45000000000002 > 156.8986999999999 > 8 > 0 > 1.00e-03 g/l > 4-[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-amido]-3-methoxybenzoic acid > 0 $$$$