73388393 -OEChem-10051722593D 65 67 0 1 0 0 0 0 0999 V2000 -5.3596 3.5934 -1.8346 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5863 4.2877 0.0827 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6210 4.9081 -1.7763 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3633 -5.6697 1.7728 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4611 -5.0214 -0.1038 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5857 -4.3996 1.7940 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8103 -0.6197 -2.9431 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8487 0.9330 1.5585 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1658 -1.6878 -1.5522 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2360 2.8597 -0.8171 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7112 0.3998 -0.3941 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2786 -1.1594 0.3874 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5786 -0.1224 -0.6506 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0346 2.6044 0.5656 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1357 0.2082 -0.3598 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8540 -0.9696 0.3595 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0236 1.4736 -0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9675 -2.2363 0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8453 0.5610 0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3278 2.6611 -1.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6336 -3.4033 1.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1460 -1.3174 -0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6168 0.6573 0.0971 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2281 3.8768 -1.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7527 -4.6348 1.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9362 2.1240 -0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7938 -0.1928 -0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9983 1.8494 1.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3144 0.5100 0.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6908 2.5154 2.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7368 -1.0153 -1.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2362 -0.1691 1.8001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6207 1.8390 3.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8800 0.4929 2.8447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4388 3.9558 2.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8545 -0.4209 -1.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5005 -2.3790 -1.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7362 -1.1900 -2.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3820 -3.1482 -1.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -2.5538 -2.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9042 -0.0894 -1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0837 -0.6732 1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9463 1.2531 -0.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3202 1.7616 0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7167 -2.5491 -0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0201 -2.0090 0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4248 2.9412 -0.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0220 2.3832 -2.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5832 -3.6689 0.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8587 -3.1085 2.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8019 0.1060 -1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6246 0.4185 1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2476 -0.8478 1.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1974 -1.3552 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1191 3.6158 0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4821 -1.2128 1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1459 2.3430 3.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5984 -0.0379 3.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7193 4.5936 1.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3849 4.1172 2.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0254 4.2911 3.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0490 0.6413 -1.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6350 -2.8549 -0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1985 -4.2101 -2.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1867 -3.1525 -3.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 24 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 5 25 1 0 0 0 0 6 25 1 0 0 0 0 7 38 1 0 0 0 0 8 19 2 0 0 0 0 9 22 2 0 0 0 0 10 26 2 0 0 0 0 11 19 1 0 0 0 0 11 23 1 0 0 0 0 11 51 1 0 0 0 0 12 22 1 0 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 13 23 1 0 0 0 0 13 27 2 0 0 0 0 14 26 1 0 0 0 0 14 28 1 0 0 0 0 14 55 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 16 42 1 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 20 24 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 25 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 23 26 1 0 0 0 0 23 52 1 0 0 0 0 27 29 1 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 32 2 0 0 0 0 30 33 1 0 0 0 0 30 35 1 0 0 0 0 31 36 2 0 0 0 0 31 37 1 0 0 0 0 32 34 1 0 0 0 0 32 56 1 0 0 0 0 33 34 2 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 36 38 1 0 0 0 0 36 62 1 0 0 0 0 37 39 2 0 0 0 0 37 63 1 0 0 0 0 38 40 2 0 0 0 0 39 40 1 0 0 0 0 39 64 1 0 0 0 0 40 65 1 0 0 0 0 M END > DB13126 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SRJNRAQUSAVENA-GSHUGGBRSA-N/SDF?record_type=3d > CC1=CC=CC2=C1NC(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CCC(F)(F)F)C(N)=O)N=C2C1=CC=CC(F)=C1 > InChI=1S/C26H25F7N4O3/c1-13-4-2-7-18-19(13)36-24(40)22(35-20(18)14-5-3-6-15(27)12-14)37-23(39)17(9-11-26(31,32)33)16(21(34)38)8-10-25(28,29)30/h2-7,12,16-17,22H,8-11H2,1H3,(H2,34,38)(H,36,40)(H,37,39)/t16-,17+,22+/m0/s1 > SRJNRAQUSAVENA-GSHUGGBRSA-N > C26H25F7N4O3 > 574.5 > 574.181487822 > 4 > 65 > 50.50883516302781 > 0 > 3 > 0 > 0 > (2R,3S)-N-[(3S)-5-(3-fluorophenyl)-9-methyl-2-oxo-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide > 3.39 > 4.949814714 > -4.72 > 1 > 3 > 0 > 11.944898610696434 > 9.362311821718041 > -0.1901596218606575 > 113.64999999999999 > 131.28360000000004 > 11 > 0 > 1.11e-02 g/l > (2R,3S)-N-[(3S)-5-(3-fluorophenyl)-9-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)succinamide > 0 $$$$