131704305 -OEChem-11191918213D 62 65 0 1 0 0 0 0 0999 V2000 -0.5300 -1.3563 2.2000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.3368 -3.2823 -0.1006 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.3146 2.9370 0.0018 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5824 0.8045 -1.9429 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5569 1.2604 -0.8630 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4658 -0.4910 -0.2595 N 0 0 1 0 0 0 0 0 0 0 0 0 -3.8871 -0.1229 -0.9510 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8514 -2.0038 -0.0274 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0519 0.7343 -0.0125 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6161 0.2571 -0.3489 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6310 0.2330 1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0405 -0.0048 1.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2142 0.5754 -0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0199 0.9917 1.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9243 0.9988 -0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1708 -0.4382 -0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4492 -0.4774 -1.3480 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7858 -0.9121 -0.7302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4320 -1.7716 0.4565 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8673 -0.1087 -0.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5769 -2.7200 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7168 0.3699 0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8874 1.1592 1.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2743 1.5341 0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2905 0.5820 0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4745 1.2219 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6977 2.8364 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2610 -0.8335 0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6156 0.4913 -0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3910 -1.5611 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5550 -0.9036 -0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9097 -0.7315 -0.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2447 1.1793 1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9958 -0.5682 1.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0479 0.0819 2.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3577 -1.0260 1.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2263 0.6009 -1.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9095 1.5803 -0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0418 0.7418 1.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8062 1.9963 1.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2788 0.0441 -0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5824 1.7797 -0.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5327 1.2611 -1.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0868 -0.4382 0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4773 -1.4424 -0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1873 -1.1858 -2.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7948 0.7202 -1.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 -2.3157 0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3537 -0.9322 -1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8015 0.7252 -1.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3653 -3.2289 -0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6830 -3.5085 0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2340 1.2258 0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8335 -0.4284 1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9791 1.4888 -0.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6429 1.4486 -1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9682 0.3584 1.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4294 2.0180 1.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1345 3.7380 0.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3524 -1.3563 0.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5309 0.9978 -0.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4375 -1.4648 -0.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 30 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 17 1 0 0 0 0 4 56 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 5 43 1 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 7 47 1 0 0 0 0 8 18 2 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 55 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 16 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 19 21 1 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 25 1 0 0 0 0 24 27 2 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 27 59 1 0 0 0 0 28 30 2 0 0 0 0 28 60 1 0 0 0 0 29 31 2 0 0 0 0 29 61 1 0 0 0 0 30 31 1 0 0 0 0 31 62 1 0 0 0 0 M END > DB07521 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YHTGPUXGIBWHPN-IKQMYLSPSA-N/SDF?record_type=3d > [H][C@]1(CC\N=C2/NC[C@]([H])(Cl)N(CCNCC3=CSC4=CC=C(Cl)C=C34)C2O)CCCCN1 > InChI=1S/C22H31Cl2N5OS/c23-16-4-5-19-18(11-16)15(14-31-19)12-25-9-10-29-20(24)13-28-21(22(29)30)27-8-6-17-3-1-2-7-26-17/h4-5,11,14,17,20,22,25-26,30H,1-3,6-10,12-13H2,(H,27,28)/t17-,20-,22?/m1/s1 > YHTGPUXGIBWHPN-IKQMYLSPSA-N > C22H31Cl2N5OS > 484.485 > 483.162636743 > 6 > 62 > 52.14574542119236 > 1 > 4 > 0 > 0 > (3Z,6S)-6-chloro-1-(2-{[(5-chloro-1-benzothiophen-3-yl)methyl]amino}ethyl)-3-({2-[(2R)-piperidin-2-yl]ethyl}imino)piperazin-2-ol > 2.69 > 3.117159046571764 > -5.10 > 1 > 4 > 3 > 12.20974871612767 > 10.42394919632177 > 71.92 > 128.4262 > 8 > 1 > 3.86e-03 g/l > 2lambda5-triaz-1-en-2-yn-1-ide hydrate diiron > 0 $$$$