59215954 -OEChem-05201911043D 58 61 0 1 0 0 0 0 0999 V2000 -6.8633 3.2379 -1.6754 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1830 2.1933 1.8053 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2976 -3.4909 0.2882 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8946 -1.7209 1.6706 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 0.7055 0.3197 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8506 -1.2391 0.2502 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0801 2.8497 -0.3964 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3729 -2.1857 -1.3271 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9277 -0.5248 1.8009 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2259 -1.3959 0.6590 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1615 -1.4930 -0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 -0.1532 1.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3684 -0.0345 -0.9402 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8562 1.9341 0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9911 -2.3169 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6142 -1.9906 -0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1253 -0.8065 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1813 -2.8260 -1.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3502 -0.9544 -0.7254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3332 0.3706 0.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4917 -0.1447 -0.8411 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2580 2.9774 -1.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0797 3.8939 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0645 -4.1776 -1.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5759 -0.0775 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7663 0.7587 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5532 0.4473 1.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6985 -0.9071 1.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1881 1.6984 -1.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7732 1.0504 1.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4213 2.3216 -0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2061 2.0006 0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3002 -2.2822 1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7679 -2.0945 -1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1199 -1.9248 -0.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9843 0.3885 1.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5739 -0.4071 2.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3282 0.1454 -1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5553 0.2943 -1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5646 -0.3167 -0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1486 -2.5672 -1.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9395 1.0333 0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5166 0.9588 1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9076 0.0802 1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5093 0.5058 -1.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0461 4.0353 -1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3044 2.4609 -1.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8085 2.5643 -2.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6674 3.9907 -1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7523 3.6567 0.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5677 4.8368 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0267 -4.2184 -2.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7094 -4.4767 -2.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0776 -4.9162 -0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3271 -0.8941 2.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5924 1.9538 -1.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3765 0.8024 2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1602 2.5001 0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 14 2 0 0 0 0 3 15 2 0 0 0 0 4 28 2 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 6 40 1 0 0 0 0 7 14 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 41 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 55 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 24 1 0 0 0 0 19 21 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 25 2 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 29 31 2 0 0 0 0 29 56 1 0 0 0 0 30 32 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 32 58 1 0 0 0 0 M END > DB15247 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KMIOJWCYOHBUJS-HAKPAVFJSA-N/SDF?record_type=3d > CN(C)C(=O)N1CC[C@@H](C1)NC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C > InChI=1S/C23H26FN5O3/c1-12-19(10-17-16-9-14(24)5-6-18(16)27-21(17)30)25-13(2)20(12)22(31)26-15-7-8-29(11-15)23(32)28(3)4/h5-6,9-10,15,25H,7-8,11H2,1-4H3,(H,26,31)(H,27,30)/b17-10-/t15-/m0/s1 > KMIOJWCYOHBUJS-HAKPAVFJSA-N > C23H26FN5O3 > 439.491 > 439.20196788 > 3 > 58 > 45.90022250381652 > 1 > 3 > 0 > 1 > N-[(3S)-1-(dimethylcarbamoyl)pyrrolidin-3-yl]-5-{[(3Z)-5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-2,4-dimethyl-1H-pyrrole-3-carboxamide > 2.25 > 1.5026637053333336 > -3.80 > 0 > 4 > 0 > 14.850985250144943 > 11.462636935020761 > -0.7536070496574316 > 97.53999999999999 > 122.07699999999998 > 3 > 1 > 6.90e-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 $$$$