86292849 -OEChem-12152013173D 55 59 0 1 0 0 0 0 0999 V2000 4.8776 1.7885 2.0052 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0982 3.4132 2.1034 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.8860 -2.9431 0.6879 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9758 0.9859 -2.1750 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9889 -4.7973 0.0874 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7554 -1.1914 0.1488 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9261 2.8721 -1.6351 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6513 3.5148 -1.1670 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9832 -1.4824 -0.7776 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9528 -2.8259 -0.5686 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9963 -0.6877 0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5067 -2.6249 0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6788 -0.3080 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1638 -1.5832 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7539 -3.4175 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8205 0.8554 -0.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5552 1.4649 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4697 -0.5876 0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7714 1.7584 -0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4048 0.2973 0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5306 2.3904 -0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7851 2.2416 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0548 1.4250 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7870 1.5712 -0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1009 0.7012 -0.7719 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0513 2.7664 1.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3210 1.9499 1.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3192 2.6206 1.9791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8579 3.6898 -1.7295 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1205 -0.8021 -0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2679 -1.4089 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2370 -2.7760 0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0608 -3.4456 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7463 -5.4248 -0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2206 0.3398 0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8792 -0.6948 1.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2621 -2.8145 1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6723 -2.9690 -0.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3774 -1.5071 -0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0668 -1.2823 0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6132 -4.4745 0.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9592 -3.3527 -1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7653 1.0622 -1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3262 -1.4738 1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4727 0.0547 1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5653 1.1574 -1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0888 1.1092 -0.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5101 3.0352 2.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9891 4.5853 -2.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1737 -0.8472 0.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3457 0.2384 -2.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1131 -3.2985 0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 -6.4938 -0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 -5.3093 -1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9458 -5.0328 0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 26 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 25 1 0 0 0 0 4 51 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 19 1 0 0 0 0 7 29 2 0 0 0 0 8 21 2 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 2 0 0 0 0 10 33 2 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 38 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 14 39 1 0 0 0 0 14 41 1 0 0 0 0 15 40 1 0 0 0 0 15 42 1 0 0 0 0 16 19 1 0 0 0 0 16 43 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 20 2 0 0 0 0 18 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 22 24 2 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 27 2 0 0 0 0 24 46 1 0 0 0 0 25 30 1 0 0 0 0 25 47 1 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 50 1 0 0 0 0 32 33 1 0 0 0 0 32 52 1 0 0 0 0 34 53 1 0 0 0 0 34 54 1 0 0 0 0 34 55 1 0 0 0 0 M END > DB16252 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MOWXJLUYGFNTAL-DEOSSOPVSA-N/SDF?record_type=3d > COC1=NN=C(C=C1)[C@@H](O)C1=C(Cl)C=C(F)C(=C1)C1=NC=NC2=C1C=CC(=C2)N1CCOCC1 > InChI=1S/C24H21ClFN5O3/c1-33-22-5-4-20(29-30-22)24(32)16-11-17(19(26)12-18(16)25)23-15-3-2-14(10-21(15)27-13-28-23)31-6-8-34-9-7-31/h2-5,10-13,24,32H,6-9H2,1H3/t24-/m0/s1 > MOWXJLUYGFNTAL-DEOSSOPVSA-N > C24H21ClFN5O3 > 481.91 > 481.1316954 > 8 > 55 > 0.0005574528133311442 > 47.88944245669445 > 1 > 1 > 0 > 0 > (S)-{2-chloro-4-fluoro-5-[7-(morpholin-4-yl)quinazolin-4-yl]phenyl}(6-methoxypyridazin-3-yl)methanol > 3.52 > 3.5843236593333323 > -4.19 > 0 > 0 > 5 > 0 > 12.603763477562252 > 3.0836441564639068 > 93.49000000000001 > 127.2237 > 5 > 1 > 3.10e-02 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 $$$$