447329 -OEChem-10051720143D 34 36 0 0 0 0 0 0 0999 V2000 6.1330 2.0460 -0.5741 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6619 -1.6911 -0.2498 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7149 -0.6042 0.4161 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3744 1.4929 0.4976 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0832 -0.6671 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4461 0.4937 0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3328 -1.9401 -0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9977 0.6532 0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9915 -1.8712 0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4591 -0.3625 -0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6149 0.9982 0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0559 -0.6526 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5921 -1.1069 -0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8522 1.6477 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7772 0.6696 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8348 -0.4685 -0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9605 0.8876 -0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 0.4754 -0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9244 -2.7933 0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1232 -2.0887 -1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4092 1.4992 0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1415 0.8342 1.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8025 -1.9166 1.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6142 -2.7341 0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1857 2.4516 0.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5098 -2.1649 -0.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9520 2.7037 0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7337 1.1563 0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2661 1.2977 -0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7111 -1.0388 -0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9355 1.3633 -0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2670 0.0071 -1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7478 -0.1804 0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3717 2.6206 -1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 34 1 0 0 0 0 2 12 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 25 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 26 1 0 0 0 0 14 17 1 0 0 0 0 14 27 1 0 0 0 0 15 18 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 17 2 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 M END > DB03372 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UGWLHSPOMCORRH-UHFFFAOYSA-N/SDF?record_type=3d > SCCC(=O)N1CCC2=C(C1)NC1=C2C=CC=C1 > InChI=1S/C14H16N2OS/c17-14(6-8-18)16-7-5-11-10-3-1-2-4-12(10)15-13(11)9-16/h1-4,15,18H,5-9H2 > UGWLHSPOMCORRH-UHFFFAOYSA-N > C14H16N2OS > 260.355 > 260.098333834 > 1 > 34 > -0.0007547014674613221 > 29.007873606539896 > 1 > 2 > 0 > 1 > 1-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-3-sulfanylpropan-1-one > 2.56 > 1.8713226299999999 > -4.27 > 0 > 0 > 3 > 0 > 15.368796792305748 > 10.121898205390682 > -1.6894928093040709 > 36.1 > 75.57570000000001 > 2 > 1 > 1.40e-02 g/l > biotin > 1 $$$$