47811 -OEChem-10051719313D 48 51 0 1 0 0 0 0 0999 V2000 3.3967 3.4459 -0.4365 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5653 -1.4515 -0.2280 N 0 0 1 0 0 0 0 0 0 0 0 0 -4.4146 -0.9214 0.2440 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0294 0.4787 -0.4812 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2032 -0.9765 0.1199 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0564 1.4382 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4502 0.8773 -0.2662 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5938 -0.5387 0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9181 -1.9920 -0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4404 0.9684 -0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2725 -1.4102 -0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4317 -0.0111 -0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8376 -2.8074 0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5290 1.7992 0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7631 0.2897 0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8776 2.2981 -0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5192 -1.9590 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2001 -3.2848 -0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2043 1.6093 0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2292 2.6069 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4976 -4.6991 0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7702 4.2402 0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0584 0.4083 -1.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1297 -0.8941 1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9168 2.4036 -0.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9319 1.6082 1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5795 0.8142 -1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6012 -0.8413 0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5624 -0.5134 1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8534 -2.9195 0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7998 -2.2385 -1.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7863 -2.8563 1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1058 -3.5174 -0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5226 1.3949 0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4288 1.8842 1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1787 3.1195 -0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8591 -2.9843 0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2415 -3.2528 -1.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0295 -2.6859 0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4065 -1.0357 0.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2457 1.8576 0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5313 3.6510 0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5067 -4.7543 1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7478 -5.4039 -0.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4774 -5.0242 -0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5970 4.2286 1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 5.2802 0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7104 3.7314 0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 22 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 13 1 0 0 0 0 3 15 1 0 0 0 0 3 17 1 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 23 1 0 0 0 0 5 9 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 14 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 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 2 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 17 2 0 0 0 0 12 15 1 0 0 0 0 13 18 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 19 2 0 0 0 0 16 20 2 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 21 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 M END > DB01186 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YEHCICAEULNIGD-MZMPZRCHSA-N/SDF?record_type=3d > [H][C@@]12CC3=CNC4=CC=CC(=C34)[C@@]1([H])C[C@@H](CSC)CN2CCC > InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-/m1/s1 > YEHCICAEULNIGD-MZMPZRCHSA-N > C19H26N2S > 314.488 > 314.181669532 > 1 > 48 > 0.9967479971648525 > 38.39801869663532 > 1 > 1 > 0 > 1 > (2R,4R,7R)-4-[(methylsulfanyl)methyl]-6-propyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraene > 4.17 > 4.225289858 > -5.73 > 0 > 1 > 4 > 1 > 17.350344088893937 > 9.486434456169013 > 19.03 > 97.0167 > 4 > 1 > 5.84e-04 g/l > biotin > 1 $$$$