60206636 -OEChem-03251823013D 59 62 0 1 0 0 0 0 0999 V2000 6.7036 -0.2059 0.9612 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0967 -1.8053 2.5608 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3289 0.0063 -2.8396 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5410 -1.2575 0.2893 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7284 1.3061 -1.3719 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8537 -1.0685 2.1253 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6499 -0.3083 -0.1407 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3469 0.3237 -1.2190 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7772 -0.6569 -0.1541 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4087 0.6337 -2.4990 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3454 -1.9664 -0.6401 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3777 3.0528 0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6992 4.5171 0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4857 3.5399 1.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7179 2.2805 -0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7981 0.7549 -0.0813 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4112 0.1370 0.0131 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6840 0.1011 -1.1684 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1550 0.3152 -0.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1269 -0.9108 -1.2940 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1537 -1.8488 0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1918 -0.5917 0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2135 -2.4143 1.3488 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5227 -1.9808 0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5283 -0.7328 -0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5608 -0.2776 -1.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7799 -1.0257 0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8448 -0.1155 -1.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0639 -0.8639 1.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0965 -0.4087 0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7331 1.4712 1.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4489 2.7399 1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1955 4.9787 0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0017 5.1648 1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3150 3.5286 2.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5108 3.3451 1.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6780 2.6571 -0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9835 2.5373 -1.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2944 0.5850 0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1409 0.5712 0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4878 -0.9726 -1.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9387 1.1509 -1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2316 -1.1938 -2.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9319 0.1063 -3.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4236 0.5015 -2.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2347 -1.5909 0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9381 -2.5385 -0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7888 -0.3083 -0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3137 0.1726 0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3530 -2.3197 -1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1298 -3.4929 1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3587 -1.9594 1.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7713 -2.6473 -0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0001 -1.3729 1.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6316 0.2467 -1.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2363 -1.0901 2.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7225 1.6652 1.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5452 2.1463 0.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9711 1.5889 2.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 23 1 0 0 0 0 3 26 1 0 0 0 0 4 11 1 0 0 0 0 4 17 1 0 0 0 0 5 19 2 0 0 0 0 8 17 1 0 0 0 0 8 20 1 0 0 0 0 8 42 1 0 0 0 0 9 19 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 18 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 20 1 0 0 0 0 11 50 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 41 1 0 0 0 0 20 25 1 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 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 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 27 54 1 0 0 0 0 28 30 2 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 M END > DB06993 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PTAHVQJZNFGPHN-WFWWEWPISA-N/SDF?record_type=3d > [H][C@@](N)(C(=O)N1CC[C@]([H])(F)C1)[C@]([H])(CC1CC1)C1([H])N[C@]([H])(NO1)C1=C(F)C=C(C=C1)S(C)(=O)=O > InChI=1S/C20H28F2N4O4S/c1-31(28,29)13-4-5-14(16(22)9-13)18-24-19(30-25-18)15(8-11-2-3-11)17(23)20(27)26-7-6-12(21)10-26/h4-5,9,11-12,15,17-19,24-25H,2-3,6-8,10,23H2,1H3/t12-,15-,17-,18+,19?/m0/s1 > PTAHVQJZNFGPHN-WFWWEWPISA-N > C20H28F2N4O4S > 458.523 > 458.179932504 > 7 > 59 > 44.859113785630434 > 1 > 3 > 0 > 1 > (2S,3S)-2-amino-4-cyclopropyl-3-[(3R)-3-(2-fluoro-4-methanesulfonylphenyl)-1,2,4-oxadiazolidin-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one > 0.38 > 0.723894232666667 > -2.85 > 1 > 4 > 1 > 16.16943985531979 > 8.070786901438094 > 113.76 > 119.30719999999997 > 7 > 1 > 6.54e-01 g/l > (2S,3S)-2-amino-4-cyclopropyl-3-[(3R)-3-(2-fluoro-4-methanesulfonylphenyl)-1,2,4-oxadiazolidin-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one > 0 $$$$