9936746 -OEChem-05201910573D 56 60 0 1 0 0 0 0 0999 V2000 2.0437 5.4704 1.6118 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.7875 0.3658 -0.9138 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7791 -3.1211 -1.6119 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4146 -0.0266 -0.7004 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2879 -1.4197 0.3730 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3121 -0.6325 0.2750 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4835 -3.2613 1.2831 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8332 -3.2191 1.5264 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3011 -1.9093 0.3314 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8759 -1.9146 -0.1261 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2424 0.6429 -0.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1674 -2.2047 0.5626 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3148 -0.2012 -0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8999 0.4919 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6758 1.7488 -1.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1749 -2.9823 0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0227 1.7159 -1.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3054 -2.1382 0.9502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1690 1.7278 0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7880 2.8328 -1.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5032 -2.6948 -0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8300 2.6682 -2.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7259 -1.7394 1.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3107 2.2389 1.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6496 2.3623 -0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3748 3.3987 2.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3351 3.5220 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6058 -1.4284 0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1977 4.0401 1.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2474 -0.6543 1.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2130 -1.7424 -1.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -0.1804 0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4990 -1.2686 -1.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1592 -0.4876 -0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0378 -1.9130 -1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1654 -3.9657 -0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3305 -3.0847 1.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9521 2.4289 -2.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3158 3.4612 -2.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5029 3.5254 -1.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8973 2.4224 -2.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7305 3.6831 -2.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4949 2.6753 -3.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8516 -0.7371 1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2312 -1.8291 0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2542 -2.4177 1.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9496 1.7459 2.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8312 1.9298 -1.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9170 -1.6305 1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2581 3.7911 3.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9865 4.0012 -0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7684 -0.4084 1.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7691 -2.3392 -1.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0369 0.4273 1.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9827 -1.5107 -2.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7182 0.4949 0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 13 1 0 0 0 0 2 17 1 0 0 0 0 3 21 2 0 0 0 0 4 34 1 0 0 0 0 4 56 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 18 1 0 0 0 0 6 10 1 0 0 0 0 6 14 2 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 18 2 0 0 0 0 9 21 1 0 0 0 0 9 28 1 0 0 0 0 9 49 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 35 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 14 19 1 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 27 2 0 0 0 0 25 48 1 0 0 0 0 26 29 2 0 0 0 0 26 50 1 0 0 0 0 27 29 1 0 0 0 0 27 51 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 30 32 1 0 0 0 0 30 52 1 0 0 0 0 31 33 2 0 0 0 0 31 53 1 0 0 0 0 32 34 2 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 M END > DB15189 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GNMUEVRJHCWKTO-FQEVSTJZSA-N/SDF?record_type=3d > CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)NC1=CC=C(O)C=C1)N=C2C1=CC=C(Cl)C=C1 > InChI=1S/C25H22ClN5O2S/c1-13-14(2)34-25-22(13)23(16-4-6-17(26)7-5-16)28-20(24-30-29-15(3)31(24)25)12-21(33)27-18-8-10-19(32)11-9-18/h4-11,20,32H,12H2,1-3H3,(H,27,33)/t20-/m0/s1 > GNMUEVRJHCWKTO-FQEVSTJZSA-N > C25H22ClN5O2S > 491.99 > 491.1182738 > 5 > 56 > 50.88114351691688 > 1 > 2 > 0 > 0 > 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(4-hydroxyphenyl)acetamide > 4.04 > 5.186561455333335 > -4.57 > 0 > 5 > 0 > 15.762192547444023 > 9.459690360865105 > 4.208616419853287 > 92.4 > 146.02969999999996 > 4 > 0 > 1.31e-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 $$$$