16124688 -OEChem-07161809423D 42 46 0 1 0 0 0 0 0999 V2000 7.0722 1.0956 0.6271 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0165 -1.0725 0.6441 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9443 -0.0005 -1.2466 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5942 1.5067 -1.9325 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6454 -2.4384 0.5129 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1623 0.7842 1.1802 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3163 -0.4953 -0.7512 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0454 -0.5057 -0.7395 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7565 0.6489 -0.4410 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7736 -0.6432 0.3580 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6078 0.5351 0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3334 1.2313 -0.4864 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3629 -0.9710 0.8767 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4872 0.1550 -1.2367 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5045 -1.1789 -0.4105 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7453 1.3589 0.9154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7607 0.2153 1.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0223 0.5069 -1.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0481 -1.4866 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7110 0.1656 0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1958 0.1293 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9432 1.1623 0.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8418 -0.9385 -0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3363 1.1275 0.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2352 -0.9734 -0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9823 0.0597 0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4717 0.0216 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2517 0.6573 -1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2800 -1.4988 -0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3387 1.0835 1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6814 0.4626 0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3183 2.1962 -1.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3729 -1.8630 1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8919 -0.0280 -2.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9166 -1.9882 -1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3522 2.2916 1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3813 0.1324 2.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4940 -0.9701 -1.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4580 2.0047 1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2971 -1.7749 -0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9012 1.9417 1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7302 -1.8123 -0.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 3 27 1 0 0 0 0 4 18 2 0 0 0 0 5 19 2 0 0 0 0 6 20 2 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 34 1 0 0 0 0 15 19 1 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 M END > DB12020 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CSKDFZIMJXRJGH-VWLPUNTISA-N/SDF?record_type=3d > FC(F)(F)C1=CC=C(C=C1)C(=O)NN1C(=O)[C@H]2[C@H]([C@H]3C=C[C@@H]2[C@@H]2C[C@H]32)C1=O > InChI=1S/C19H15F3N2O3/c20-19(21,22)9-3-1-8(2-4-9)16(25)23-24-17(26)14-10-5-6-11(13-7-12(10)13)15(14)18(24)27/h1-6,10-15H,7H2,(H,23,25)/t10-,11+,12+,13-,14-,15+ > CSKDFZIMJXRJGH-VWLPUNTISA-N > C19H15F3N2O3 > 376.335 > 376.10347684 > 3 > 42 > 34.02483914675271 > 1 > 1 > 0 > 1 > N-[(1R,2R,6S,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.0^{2,6}.0^{8,10}]dodec-11-en-4-yl]-4-(trifluoromethyl)benzamide > 2.03 > 2.0746202326666667 > -4.25 > 0 > 5 > 0 > 9.151934700883823 > -6.185050488298548 > 66.48 > 89.44590000000001 > 3 > 1 > 2.10e-02 g/l > N-[(1R,2R,6S,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.0^{2,6}.0^{8,10}]dodec-11-en-4-yl]-4-(trifluoromethyl)benzamide > 0 $$$$