44548240 -OEChem-05201910523D 57 60 0 1 0 0 0 0 0999 V2000 5.1600 -3.2917 0.9933 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.1524 0.6381 -1.8847 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6868 -2.0658 -0.3972 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2610 0.7638 2.9084 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5211 0.3095 -0.6628 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5916 -2.8211 1.4879 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2042 0.9125 1.4584 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1077 0.7493 2.4698 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9879 1.9484 1.0408 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9136 1.4250 -1.7391 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1359 2.6811 -1.3280 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8403 2.6825 -3.1425 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4773 3.4460 -2.1903 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3197 2.0508 1.6683 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8980 2.7458 2.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0453 1.5038 1.9521 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2422 0.1303 0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9368 1.7451 3.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2452 -0.9969 0.3403 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3846 1.5835 1.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5539 -0.5610 -0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6846 0.3593 0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4415 0.3259 -1.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5382 -0.0033 0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7854 -0.7135 -1.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2164 -0.7592 0.9323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7306 -0.8261 -1.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8665 -2.9193 0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7540 0.4016 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0012 -0.3087 -2.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5054 -1.9111 0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2625 -1.9446 -1.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9854 0.2488 -1.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3557 -3.9983 -0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1237 1.4355 -2.8443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5754 -4.9662 0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3322 2.6905 0.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1962 2.9185 3.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3981 3.6848 2.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5282 1.8882 4.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4422 -1.3464 1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7034 2.5841 0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 1.3919 2.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0171 2.4340 0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3972 0.1017 1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0314 -1.1345 -2.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4067 -0.7378 2.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5684 -0.8830 -2.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5230 0.8302 0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1810 -0.4249 -3.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4853 -2.8347 -1.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1806 -3.5190 -1.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2153 -4.5464 -1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7766 0.5598 -3.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9289 -5.7338 -0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0659 -5.4648 0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4483 -4.4445 0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 33 1 0 0 0 0 3 19 1 0 0 0 0 3 28 1 0 0 0 0 4 16 2 0 0 0 0 5 17 2 0 0 0 0 6 28 2 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 8 18 2 0 0 0 0 9 16 1 0 0 0 0 9 20 1 0 0 0 0 9 42 1 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 10 35 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 12 35 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 17 19 1 0 0 0 0 18 40 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 29 1 0 0 0 0 24 45 1 0 0 0 0 25 30 2 0 0 0 0 25 46 1 0 0 0 0 26 31 2 0 0 0 0 26 47 1 0 0 0 0 27 32 2 0 0 0 0 27 48 1 0 0 0 0 28 34 1 0 0 0 0 29 33 2 0 0 0 0 29 49 1 0 0 0 0 30 33 1 0 0 0 0 30 50 1 0 0 0 0 31 32 1 0 0 0 0 32 51 1 0 0 0 0 34 36 1 0 0 0 0 34 52 1 0 0 0 0 34 53 1 0 0 0 0 35 54 1 0 0 0 0 36 55 1 0 0 0 0 36 56 1 0 0 0 0 36 57 1 0 0 0 0 M END > DB15132 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YUHNXUAATAMVKD-PZJWPPBQSA-N/SDF?record_type=3d > CCC(=O)O[C@@H](C(=O)N1N=CC[C@H]1C(=O)NCC1=C(C=CC(Cl)=C1)N1C=NN=N1)C1=CC=C(F)C=C1 > InChI=1S/C23H21ClFN7O4/c1-2-20(33)36-21(14-3-6-17(25)7-4-14)23(35)32-19(9-10-28-32)22(34)26-12-15-11-16(24)5-8-18(15)31-13-27-29-30-31/h3-8,10-11,13,19,21H,2,9,12H2,1H3,(H,26,34)/t19-,21+/m0/s1 > YUHNXUAATAMVKD-PZJWPPBQSA-N > C23H21ClFN7O4 > 513.91 > 513.132758 > 7 > 57 > 48.26689179117424 > 1 > 1 > 0 > 0 > (1R)-2-[(5S)-5-({[5-chloro-2-(1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl}carbamoyl)-4,5-dihydro-1H-pyrazol-1-yl]-1-(4-fluorophenyl)-2-oxoethyl propanoate > 2.33 > 2.0794277349999994 > -4.38 > 1 > 4 > 0 > 13.292423190806733 > 0.7615562234708877 > 131.67000000000002 > 128.6343 > 9 > 0 > 2.16e-02 g/l > (2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one > 0 $$$$