25190990 -OEChem-05201910313D 72 76 0 0 0 0 0 0 0999 V2000 6.5073 0.9527 -2.2073 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.4769 -0.8198 -1.5261 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4893 -2.7005 1.3849 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8916 2.1441 0.9959 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4386 -2.0212 -1.7134 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9052 -0.0433 0.5826 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7925 -2.7715 1.9924 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1992 0.2482 0.2606 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9678 -1.0251 -0.8981 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2185 -0.9626 -0.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0539 -0.3508 -0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8087 -1.9923 -1.7294 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5343 1.7852 0.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2411 -1.4774 0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6829 -1.3836 0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2384 0.3420 0.9865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5074 -0.8881 -0.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9642 -2.1878 1.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5890 -0.6107 -0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8625 1.6095 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0315 3.5978 1.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3223 -2.3861 1.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0123 0.7996 0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6937 -0.7050 -0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5785 -2.9619 -2.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9986 -0.8505 0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2445 -2.3453 1.9912 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2711 -1.6627 1.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2860 1.9192 0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7952 4.2706 -0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0773 -0.1607 -0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0624 0.1331 -1.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0204 0.8467 -0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3028 1.4043 -0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9016 2.3602 -1.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9434 0.9873 0.9528 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1409 2.8987 -0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1826 1.5260 1.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7813 2.4817 0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8004 2.4138 1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3544 1.9267 -0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9370 -0.3629 0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2956 0.2105 2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8647 -2.6775 -2.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0355 -0.2402 -1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6943 1.9295 -0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7904 0.5162 0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0024 3.8895 1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3019 3.9798 1.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1876 0.0310 1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1460 0.4716 1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0439 1.3099 0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7694 1.5504 0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4536 -0.0717 -1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7711 -3.3917 2.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0469 -2.4644 -3.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9424 -3.7650 -2.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3656 -3.4272 -1.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4529 -2.9720 2.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2873 -1.7788 1.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4535 1.6712 1.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5575 2.9661 0.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9864 1.3174 -0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8142 4.0556 -0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5688 4.0476 -0.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8273 5.3573 -0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3187 -0.0870 -2.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4454 2.7476 -1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4982 0.2415 1.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6052 3.6475 -1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6818 1.2012 2.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7456 2.9021 0.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 19 2 0 0 0 0 3 22 2 0 0 0 0 4 13 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 44 1 0 0 0 0 6 16 1 0 0 0 0 6 19 1 0 0 0 0 6 50 1 0 0 0 0 7 18 1 0 0 0 0 7 22 1 0 0 0 0 7 55 1 0 0 0 0 8 31 1 0 0 0 0 8 33 2 0 0 0 0 9 11 2 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 10 19 1 0 0 0 0 11 23 1 0 0 0 0 12 25 1 0 0 0 0 13 16 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 14 22 1 0 0 0 0 15 18 2 0 0 0 0 15 24 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 45 1 0 0 0 0 18 27 1 0 0 0 0 20 29 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 30 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 26 2 0 0 0 0 24 54 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 28 1 0 0 0 0 26 31 1 0 0 0 0 27 28 2 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 31 32 2 0 0 0 0 32 67 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 35 68 1 0 0 0 0 36 38 2 0 0 0 0 36 69 1 0 0 0 0 37 39 2 0 0 0 0 37 70 1 0 0 0 0 38 39 1 0 0 0 0 38 71 1 0 0 0 0 39 72 1 0 0 0 0 M END > DB14866 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QDWKGEFGLQMDAM-ULJHMMPZSA-N/SDF?record_type=3d > CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=CC=C(C=C23)C2=CSC(=N2)C2=CC=CC=C2)=C1C > InChI=1S/C31H33N5O2S/c1-5-36(6-2)15-14-32-30(38)28-19(3)26(33-20(28)4)17-24-23-16-22(12-13-25(23)34-29(24)37)27-18-39-31(35-27)21-10-8-7-9-11-21/h7-13,16-18,33H,5-6,14-15H2,1-4H3,(H,32,38)(H,34,37)/b24-17- > QDWKGEFGLQMDAM-ULJHMMPZSA-N > C31H33N5O2S > 539.7 > 539.235496497 > 4 > 72 > 62.720459642651214 > 0 > 3 > 0 > 0 > N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-{[(3Z)-2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-2,3-dihydro-1H-indol-3-ylidene]methyl}-1H-pyrrole-3-carboxamide > 5.23 > 5.501313594666667 > -5.95 > 1 > 5 > 1 > 14.821924023191718 > 11.094371512165287 > 9.040459686606624 > 90.12 > 171.12409999999994 > 9 > 0 > 6.06e-04 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 $$$$