118277544 -OEChem-12152013163D 66 71 0 1 0 0 0 0 0999 V2000 -8.3948 2.8679 -0.8917 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7620 -5.2226 1.1092 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0062 -4.0323 0.3335 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6677 -3.9755 -1.7306 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8900 1.4742 1.7027 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0794 0.4340 -2.8124 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9925 1.2615 -0.6316 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5610 1.5669 0.0732 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6270 -0.5636 0.6621 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4805 -1.9311 -0.5959 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9853 1.3849 0.6590 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7601 -1.6946 -0.9218 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8429 -1.6062 0.5698 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5976 -1.4153 1.0346 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0779 -2.6143 1.2741 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4334 1.5042 -0.6756 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7989 2.7193 0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0441 3.4846 -0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9285 4.0289 0.8596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4077 3.6082 0.7084 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2058 0.2710 -0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5668 2.0975 0.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2848 4.3150 1.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5307 0.1188 -0.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3321 -0.8368 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7756 -0.8151 -0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6225 0.7295 -1.7512 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7059 0.2170 -0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7131 1.5610 0.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7425 -1.7189 0.9003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0830 0.5263 -1.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3963 -1.5487 1.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6622 0.8509 -0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8885 -0.3831 -0.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1219 0.6568 -0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9706 -3.2705 -0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6567 -0.5394 0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9684 1.7108 -0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0377 -0.6815 0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3494 1.5688 -0.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8842 0.3726 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1547 -2.9290 0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0188 -3.5522 0.9512 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6960 1.7242 -1.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9482 2.3931 1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0122 3.4599 0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6410 2.8803 -0.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7015 4.3333 -0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8702 5.1249 0.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5503 3.7201 1.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7527 3.8921 -0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9802 4.0620 2.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2237 5.4020 1.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3344 4.0220 1.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9657 0.7968 -1.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2936 2.1824 -0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1478 1.9429 1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3095 -2.4808 1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6342 0.1148 -2.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8914 -2.2002 1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8453 0.0806 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9382 -3.2186 -1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5545 2.6457 -0.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4919 -1.5900 0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9582 0.2496 0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0977 -3.3169 0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 1 40 1 0 0 0 0 2 43 1 0 0 0 0 3 36 1 0 0 0 0 4 36 1 0 0 0 0 5 22 2 0 0 0 0 6 27 2 0 0 0 0 7 16 1 0 0 0 0 7 27 1 0 0 0 0 7 29 1 0 0 0 0 8 22 1 0 0 0 0 8 28 1 0 0 0 0 8 56 1 0 0 0 0 9 21 2 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 10 36 1 0 0 0 0 11 29 2 0 0 0 0 11 33 1 0 0 0 0 12 34 2 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 13 42 1 0 0 0 0 14 15 2 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 51 1 0 0 0 0 21 24 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 25 2 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 30 1 0 0 0 0 26 28 2 0 0 0 0 27 31 1 0 0 0 0 28 34 1 0 0 0 0 29 57 1 0 0 0 0 30 32 2 0 0 0 0 30 58 1 0 0 0 0 31 33 2 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 33 35 1 0 0 0 0 34 61 1 0 0 0 0 35 37 2 0 0 0 0 35 38 1 0 0 0 0 36 62 1 0 0 0 0 37 39 1 0 0 0 0 38 40 2 0 0 0 0 38 63 1 0 0 0 0 39 41 2 0 0 0 0 39 64 1 0 0 0 0 40 41 1 0 0 0 0 41 65 1 0 0 0 0 42 43 2 0 0 0 0 42 66 1 0 0 0 0 M END > DB16233 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FSWFYCYPTDLKON-CMJOXMDJSA-N/SDF?record_type=3d > C[C@@H]1CCC[C@H](N2C=NC(=CC2=O)C2=CC(Cl)=CC=C2N2C=C(Cl)N=N2)C2=CC(=CC=N2)C2=C(NC1=O)C=NN2C(F)F > InChI=1S/C28H23Cl2F2N9O2/c1-15-3-2-4-23(20-9-16(7-8-33-20)26-21(36-27(15)43)12-35-41(26)28(31)32)39-14-34-19(11-25(39)42)18-10-17(29)5-6-22(18)40-13-24(30)37-38-40/h5-15,23,28H,2-4H2,1H3,(H,36,43)/t15-,23+/m1/s1 > FSWFYCYPTDLKON-CMJOXMDJSA-N > C28H23Cl2F2N9O2 > 626.45 > 625.1319827 > 7 > 66 > 6.606917544224257e-05 > 59.54564857514818 > 1 > 1 > 0 > 0 > (9R,13S)-13-{4-[5-chloro-2-(4-chloro-1H-1,2,3-triazol-1-yl)phenyl]-6-oxo-1,6-dihydropyrimidin-1-yl}-3-(difluoromethyl)-9-methyl-3,4,7,15-tetraazatricyclo[12.3.1.0^{2,6}]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one > 4.42 > 4.715917733666667 > -5.23 > 0 > 0 > 6 > 0 > 11.944690244780837 > 2.8081620418011974 > 123.19 > 169.96820000000002 > 4 > 0 > 3.67e-03 g/l > 2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate > 0 $$$$