66550890 -OEChem-10051722393D 65 67 0 1 0 0 0 0 0999 V2000 -3.4865 4.9549 -1.4369 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2199 3.6340 -1.5089 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3853 4.2270 0.4166 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0589 -5.7999 1.5136 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2239 -5.0436 -0.3537 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2878 -4.5213 1.5451 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5836 0.8144 1.6126 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9919 -1.6534 -1.5246 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4355 2.8346 -0.8187 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5104 0.3967 -0.4035 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0408 -1.2395 0.4774 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2528 2.5830 0.6098 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7751 -0.0761 -0.7803 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9315 0.1875 -0.2984 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6193 -1.0326 0.3787 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8265 1.4482 -0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7258 -2.2942 0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6182 0.5073 0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1596 2.6754 -0.8848 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3611 -3.5042 1.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9341 -1.3478 -0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8314 0.6353 0.0560 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0673 3.8868 -0.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4745 -4.7288 0.9364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1428 2.1133 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 1.7348 1.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9970 -0.1536 -0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4854 0.4245 0.9131 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9660 -0.8560 -1.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4582 4.0298 0.6864 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7975 2.2237 2.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3423 -0.3789 1.6874 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6633 1.4265 3.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9262 0.1217 2.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3072 -0.4731 -1.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5309 -1.8971 -2.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2135 -1.1314 -2.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4370 -2.5554 -2.9149 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7783 -2.1726 -2.9265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7336 -0.0515 -1.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8154 -0.7949 1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0898 1.6780 0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7663 1.2521 -0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5085 -2.5488 -0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7630 -2.0887 0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2388 2.9306 -0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8879 2.4556 -1.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5525 -3.2679 2.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3251 -3.7495 0.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6326 0.1561 -1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8742 0.3367 1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9786 -0.9812 1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9711 -1.4200 0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5243 4.2666 0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0434 4.3995 1.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9435 4.5433 -0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6019 3.2273 2.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5660 -1.4037 1.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1207 1.8256 4.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5896 -0.5033 3.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6757 0.3541 -0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4930 -2.2195 -2.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2564 -0.8287 -2.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0988 -3.3672 -3.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4835 -2.6843 -3.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 24 1 0 0 0 0 6 24 1 0 0 0 0 7 18 2 0 0 0 0 8 21 2 0 0 0 0 9 25 2 0 0 0 0 10 18 1 0 0 0 0 10 22 1 0 0 0 0 10 50 1 0 0 0 0 11 21 1 0 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 30 1 0 0 0 0 13 22 1 0 0 0 0 13 27 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 15 41 1 0 0 0 0 16 19 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 20 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 19 23 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 24 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 22 25 1 0 0 0 0 22 51 1 0 0 0 0 26 28 1 0 0 0 0 26 31 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 32 2 0 0 0 0 29 35 2 0 0 0 0 29 36 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 33 1 0 0 0 0 31 57 1 0 0 0 0 32 34 1 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 35 37 1 0 0 0 0 35 61 1 0 0 0 0 36 38 2 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 39 1 0 0 0 0 38 64 1 0 0 0 0 39 65 1 0 0 0 0 M END > DB12006 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AYOUDDAETNMCBW-GSHUGGBRSA-N/SDF?record_type=3d > CN1C2=CC=CC=C2C(=N[C@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CCC(F)(F)F)C(N)=O)C1=O)C1=CC=CC=C1 > InChI=1S/C26H26F6N4O3/c1-36-19-10-6-5-9-18(19)20(15-7-3-2-4-8-15)34-22(24(36)39)35-23(38)17(12-14-26(30,31)32)16(21(33)37)11-13-25(27,28)29/h2-10,16-17,22H,11-14H2,1H3,(H2,33,37)(H,35,38)/t16-,17+,22+/m0/s1 > AYOUDDAETNMCBW-GSHUGGBRSA-N > C26H26F6N4O3 > 556.509 > 556.190909691 > 4 > 65 > 50.247847109916435 > 0 > 2 > 0 > 0 > (2R,3S)-N-[(3S)-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide > 3.03 > 4.157757456999999 > -4.84 > 1 > 3 > 0 > 14.17161304274725 > 10.036831140269847 > 0.09619020610360651 > 104.86 > 129.14190000000005 > 11 > 0 > 8.12e-03 g/l > (2R,3S)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)succinamide > 0 $$$$