6604413 -OEChem-10061700203D 58 58 0 1 0 0 0 0 0999 V2000 -6.9429 -0.2129 -0.4143 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0898 2.5034 1.0611 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1828 1.1054 -0.0480 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1629 0.5497 -0.0661 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6575 -0.4548 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5896 0.6422 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0661 0.1435 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1837 0.0451 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1964 1.6975 -0.1157 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1757 -0.9131 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5835 -0.3124 -0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3253 -0.3346 1.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6313 1.2211 -0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6905 -1.3682 -0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3106 0.9393 0.9818 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2312 1.0775 -1.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0921 -0.7804 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6326 0.4994 0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5532 0.6378 -1.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2539 0.3485 -0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8338 -1.8384 0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2155 -2.4789 0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8420 -2.7166 -0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2989 -0.0699 -0.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5249 -1.0812 -0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5391 -1.1055 0.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7153 1.2558 0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7296 1.3046 -0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1827 0.7853 -0.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1888 0.7883 0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0686 -0.5795 -0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1224 -0.5985 0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9939 2.3586 -0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0709 -1.5416 0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 -1.5717 -0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3166 1.7150 -0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7007 0.3775 0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7004 0.2829 -1.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3462 -0.7113 1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0754 0.1953 2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2737 -1.2492 1.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5682 -2.0703 -0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5873 -1.9500 0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8541 1.0493 1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6922 1.2975 -2.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1674 2.8053 1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8411 -1.5771 -0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2440 -0.2235 -1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2640 -0.1000 0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1610 0.2888 1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0204 0.5250 -2.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4848 -1.7057 1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1670 -3.4503 0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9229 -1.8567 0.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6248 -2.6496 -0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8243 -3.7220 0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8167 -2.3384 -0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1133 -2.8291 -1.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 9 1 0 0 0 0 2 46 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 36 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 10 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 13 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 18 1 0 0 0 0 15 44 1 0 0 0 0 16 19 2 0 0 0 0 16 45 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 20 2 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 21 22 1 0 0 0 0 21 23 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 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 M END > DB13340 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BFCDFTHTSVTWOG-PXNSSMCTSA-N/SDF?record_type=3d > CCCCCCCCN[C@@H](C)[C@H](O)C1=CC=C(SC(C)C)C=C1 > InChI=1S/C20H35NOS/c1-5-6-7-8-9-10-15-21-17(4)20(22)18-11-13-19(14-12-18)23-16(2)3/h11-14,16-17,20-22H,5-10,15H2,1-4H3/t17-,20-/m0/s1 > BFCDFTHTSVTWOG-PXNSSMCTSA-N > C20H35NOS > 337.57 > 337.243935925 > 2 > 58 > 43.08102034151466 > 0 > 2 > 0 > 0 > (1R,2S)-2-(octylamino)-1-[4-(propan-2-ylsulfanyl)phenyl]propan-1-ol > 5.54 > 5.614052592 > -5.54 > 0 > 1 > 1 > 13.866874221452711 > 9.758033483096842 > 32.26 > 103.98960000000001 > 12 > 0 > 9.74e-04 g/l > (1R,2S)-1-[4-(isopropylsulfanyl)phenyl]-2-(octylamino)propan-1-ol > 0 $$$$