60648 -OEChem-10051719253D 50 52 0 1 0 0 0 0 0999 V2000 4.6197 0.7315 1.5275 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8135 -1.1593 -2.0680 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.8864 0.0268 -1.4844 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9921 2.0370 -0.8888 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5160 -0.0173 0.4309 N 0 0 2 0 0 0 0 0 0 0 0 0 -4.9022 -0.0164 -0.2288 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5694 0.7400 -0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3169 -0.3458 1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1828 -1.0562 1.9345 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8761 -0.2681 1.8333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2386 0.6908 0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1236 -0.1574 0.9594 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9598 0.8154 -0.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2052 0.5492 0.8649 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3300 0.1349 0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5096 0.9559 0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2889 -1.1379 -0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8801 1.9240 -0.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5875 -2.3654 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1241 2.5118 -0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4226 -3.3777 -0.9245 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1118 2.3373 -1.8251 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0293 -2.6501 1.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6367 1.9565 0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0050 -2.8597 -2.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7802 -0.9447 -0.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2832 0.8988 -1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6785 1.7359 0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2145 -0.9756 1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5804 0.5735 1.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4527 -1.1935 2.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0438 -2.0575 1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9660 0.6726 2.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1354 -0.8883 2.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2944 1.6674 0.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9938 0.8815 -0.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1131 -1.1495 0.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2709 -0.3123 2.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2329 1.5091 1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5896 0.5536 -1.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6236 3.3018 -0.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 -4.4340 -0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3863 3.3510 -2.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3204 1.6638 -2.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0335 2.3393 -1.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8309 -3.6936 1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1057 -2.4797 1.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5052 -2.0250 2.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5598 2.2113 1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8034 -3.3985 -3.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 24 1 0 0 0 0 2 17 1 0 0 0 0 2 25 1 0 0 0 0 3 13 1 0 0 0 0 3 40 1 0 0 0 0 4 13 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 14 15 2 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 20 41 1 0 0 0 0 21 25 2 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 M END > DB00906 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PBJUNZJWGZTSKL-MRXNPFEDSA-N/SDF?record_type=3d > CC1=C(SC=C1)C(=CCCN1CCC[C@H](C1)C(O)=O)C1=C(C)C=CS1 > InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/t16-/m1/s1 > PBJUNZJWGZTSKL-MRXNPFEDSA-N > C20H25NO2S2 > 375.548 > 375.132670429 > 3 > 50 > -0.002736436477481008 > 41.6979974478685 > 1 > 1 > 0 > 1 > (3R)-1-[4,4-bis(3-methylthiophen-2-yl)but-3-en-1-yl]piperidine-3-carboxylic acid > 4.98 > 2.6014484715409885 > -4.25 > 1 > 0 > 3 > 0 > 4.143309589726429 > 9.256939516244088 > 40.54 > 115.31710000000002 > 6 > 1 > 2.11e-02 g/l > tetrahydrofolic acid > 0 $$$$