44129629 -OEChem-10051721183D 56 59 0 1 0 0 0 0 0999 V2000 2.0262 1.7871 -1.1558 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9541 1.4102 0.9012 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8958 3.2020 -0.8701 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8395 1.2588 -2.4924 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3057 1.5438 2.3067 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0536 2.5604 0.0156 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.2456 -0.5264 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6080 -0.7227 0.5708 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8476 0.1146 0.2261 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6189 -1.4876 -1.3752 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0003 -0.5434 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6212 -0.2195 -0.3382 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2368 -2.0386 0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1302 -0.1525 -0.7387 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7541 -2.1654 0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3290 -0.9449 -0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3173 -0.2148 0.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8968 0.9164 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3265 0.7764 0.8007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4064 1.4144 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3679 -0.8277 1.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4946 -0.2460 -1.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3245 0.1876 0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9402 -0.3431 1.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1615 -1.5702 -1.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9562 -1.1449 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8991 -1.0499 2.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2543 -2.7463 -1.7629 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1532 -0.0380 1.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4890 -0.7011 -1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7535 -2.4403 1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8729 -2.6067 -0.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9012 -0.4536 -1.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3299 0.9236 -0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1032 -3.1026 0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0736 -2.1609 1.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9135 -0.3407 0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9963 -1.2317 -1.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9370 1.8127 0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7647 -1.6081 1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6842 2.2906 -0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6618 -1.6998 2.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4154 -0.3722 -1.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8215 0.5499 -1.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7340 1.0080 -0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5544 0.3818 1.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9218 -1.7967 -2.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7442 -2.3779 -0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6191 -1.9336 0.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0438 -1.0569 0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1848 -0.4207 3.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7846 -1.4055 1.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4385 -1.9460 2.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3438 -2.6693 -1.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9181 -3.5880 -1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0382 -2.9788 -2.8116 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 7 1 0 0 0 0 1 18 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 9 1 0 0 0 0 2 19 1 0 0 0 0 7 12 1 0 0 0 0 7 39 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 8 40 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 41 1 0 0 0 0 21 24 2 0 0 0 0 21 42 1 0 0 0 0 22 25 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 26 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 27 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 M END > DB08303 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CUMKMTBOHBENJI-SFHVURJKSA-N/SDF?record_type=3d > [H][C@@]1(NC2=CC(C)=C(C=C2S(=O)(=O)N1)S(=O)(=O)N1CCN(C)CC1)C1CCCC1 > InChI=1S/C18H28N4O4S2/c1-13-11-15-17(27(23,24)20-18(19-15)14-5-3-4-6-14)12-16(13)28(25,26)22-9-7-21(2)8-10-22/h11-12,14,18-20H,3-10H2,1-2H3/t18-/m0/s1 > CUMKMTBOHBENJI-SFHVURJKSA-N > C18H28N4O4S2 > 428.569 > 428.155196784 > 6 > 56 > 0.08382959181752767 > 44.708719566116436 > 1 > 2 > 0 > 1 > (3S)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-1,1-dione > 1.01 > 1.3993716453333327 > -3.15 > 0 > 0 > 4 > 0 > 10.645976464296393 > 10.021674932376161 > 5.968031206946945 > 98.82 > 110.31679999999997 > 2 > 1 > 3.00e-01 g/l > biotin > 0 $$$$