16124208 -OEChem-10051722523D 68 72 0 0 0 0 0 0 0999 V2000 -3.7134 3.5186 -0.5923 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5819 -0.4975 2.6343 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4369 4.5650 0.1158 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5785 3.8686 -1.4356 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6528 1.2864 -1.6868 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8554 0.5649 0.5913 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0062 -3.4368 -0.5566 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0846 -4.3786 -1.3178 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1793 1.0859 0.8486 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3993 2.4161 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2577 0.0801 0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5674 2.2296 -1.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3974 -0.0282 -1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8354 1.1591 -3.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1611 -0.1933 1.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8227 -0.6765 1.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7113 -1.5092 0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4188 -2.2938 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7083 -1.8992 0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5438 -0.2701 0.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7402 0.1365 1.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8392 -2.2183 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3637 -3.4076 -0.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6859 0.5698 1.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9023 -2.7554 0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2242 -1.9885 -0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0972 1.5204 0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0185 -2.9616 -0.8585 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3844 0.4334 2.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2017 2.3305 0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4088 -4.1039 -1.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4888 1.2436 2.7187 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8974 2.1922 1.7812 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8757 2.6510 -1.6217 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4918 -2.7780 -0.9644 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4281 3.5448 -2.7095 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2595 1.2607 1.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3011 2.8971 0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5626 3.0987 0.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0405 -0.9109 0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2203 0.3969 0.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6224 1.8975 -1.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8008 3.2089 -1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2350 -0.7029 -1.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4954 -0.4871 -1.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4397 0.7174 -0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9423 0.7634 -3.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0757 2.1312 -3.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6777 0.4953 -3.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8820 1.0904 1.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5903 -4.1929 -0.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5911 -2.2416 -0.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4277 -2.9893 1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6395 -3.7090 -0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6760 -1.0874 0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5558 1.6195 -0.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0806 -0.3020 3.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0028 -4.8817 -1.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7646 2.8071 2.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0319 1.1343 3.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6841 2.2896 -0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3568 1.7934 -2.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9869 -3.1895 -0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7520 -1.7175 -1.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8898 -3.2788 -1.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9443 4.4121 -2.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1421 2.9933 -3.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6304 3.9168 -3.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 30 1 0 0 0 0 1 34 1 0 0 0 0 2 15 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 9 1 0 0 0 0 6 15 1 0 0 0 0 6 46 1 0 0 0 0 7 18 1 0 0 0 0 7 23 1 0 0 0 0 7 51 1 0 0 0 0 8 23 1 0 0 0 0 8 31 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 37 1 0 0 0 0 10 12 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 13 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 16 19 2 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 19 25 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 50 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 24 27 2 0 0 0 0 24 29 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 28 2 0 0 0 0 26 55 1 0 0 0 0 27 30 1 0 0 0 0 27 56 1 0 0 0 0 28 31 1 0 0 0 0 28 35 1 0 0 0 0 29 32 2 0 0 0 0 29 57 1 0 0 0 0 30 33 2 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 33 59 1 0 0 0 0 34 36 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 M END > DB12756 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WKDACQVEJIVHMZ-UHFFFAOYSA-N/SDF?record_type=3d > CCS(=O)(=O)C1=CC=CC(=C1)C1=CC(C(=O)NC2CCN(C)CC2)=C(C)C2=C1C1=C(N2)N=CC(C)=C1 > InChI=1S/C28H32N4O3S/c1-5-36(34,35)21-8-6-7-19(14-21)23-15-22(28(33)30-20-9-11-32(4)12-10-20)18(3)26-25(23)24-13-17(2)16-29-27(24)31-26/h6-8,13-16,20H,5,9-12H2,1-4H3,(H,29,31)(H,30,33) > WKDACQVEJIVHMZ-UHFFFAOYSA-N > C28H32N4O3S > 504.65 > 504.21951208 > 5 > 68 > 56.37880200349271 > 1 > 2 > 0 > 0 > 5-[3-(ethanesulfonyl)phenyl]-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide > 3.68 > 3.365171659666667 > -5.09 > 0 > 5 > 1 > 15.652355306549499 > 13.719836080793222 > 8.541752383387262 > 95.16 > 144.58189999999993 > 5 > 0 > 4.15e-03 g/l > 5-[3-(ethanesulfonyl)phenyl]-3,8-dimethyl-N-(1-methylpiperidin-4-yl)-9H-pyrido[2,3-b]indole-7-carboxamide > 0 $$$$