10240 -OEChem-10051722003D 53 54 0 1 0 0 0 0 0999 V2000 -2.2326 0.4839 1.8181 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3867 2.3384 0.6293 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.3149 1.7303 -0.4924 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2025 -0.0165 0.3741 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1711 0.5615 0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2389 -1.5242 0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8308 0.4710 0.9823 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0186 1.7518 0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5610 1.5340 -0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0655 0.1300 1.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7396 1.6436 0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2244 -2.4200 1.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2862 -2.0024 -1.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8452 2.0751 -0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3498 0.6712 1.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0663 0.3832 -1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0396 1.8924 -1.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9666 -0.3799 -0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2572 -3.7936 0.9393 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3191 -3.3759 -1.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7343 3.0875 -0.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2601 0.8891 -1.6886 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3047 -4.2716 -0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0330 -1.8587 -0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6932 0.4364 -0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9152 -0.4356 0.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6047 0.4059 1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9918 2.5904 0.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2121 1.9338 -0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1230 1.8841 -1.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7881 -0.6184 2.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1694 -2.0895 2.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2963 -1.3161 -2.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0538 -0.0365 -1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4391 0.2179 -2.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1238 2.8377 -1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0333 0.3238 2.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4454 2.3843 -1.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0550 2.2965 -1.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5984 -0.2877 0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9791 0.0397 -0.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2415 -4.4916 1.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3553 -3.7481 -2.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8399 3.7050 0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7174 3.0740 -1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0239 3.5777 -1.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0396 -0.1546 -1.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5133 1.2411 -2.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2348 0.8798 -2.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3290 -5.3411 -0.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4366 -2.0062 -1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6815 -2.3867 0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0395 -2.3165 -0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 2 11 1 0 0 0 0 2 17 1 0 0 0 0 3 8 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 25 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 14 1 0 0 0 0 9 30 1 0 0 0 0 10 15 2 0 0 0 0 10 31 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 19 1 0 0 0 0 12 32 1 0 0 0 0 13 20 2 0 0 0 0 13 33 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 24 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 23 2 0 0 0 0 19 42 1 0 0 0 0 20 23 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 M END > DB09014 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IZLPZXSZLLELBJ-UHFFFAOYSA-N/SDF?record_type=3d > CCCCSC1=CC=C(C=C1)C(SCCN(C)C)C1=CC=CC=C1 > InChI=1S/C21H29NS2/c1-4-5-16-23-20-13-11-19(12-14-20)21(24-17-15-22(2)3)18-9-7-6-8-10-18/h6-14,21H,4-5,15-17H2,1-3H3 > IZLPZXSZLLELBJ-UHFFFAOYSA-N > C21H29NS2 > 359.592 > 359.174141313 > 1 > 53 > 0.9887755928880145 > 44.41461507693505 > 1 > 0 > 0 > 0 > [2-({[4-(butylsulfanyl)phenyl](phenyl)methyl}sulfanyl)ethyl]dimethylamine > 5.66 > 6.132034164333334 > -6.78 > 0 > 1 > 2 > 1 > 8.944934327402253 > 3.24 > 112.78949999999998 > 10 > 0 > 5.96e-05 g/l > pyruvic acid > 1 $$$$