984 -OEChem-10051720143D 49 48 0 0 0 0 0 0 0999 V2000 8.9284 1.3367 0.0506 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1654 0.3501 -0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0734 -0.5481 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4834 -0.4330 -0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 0.2353 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7235 0.4649 -0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6288 -0.6584 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0390 -0.3210 -0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9133 0.1735 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2792 0.5718 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1558 -0.7189 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5581 -0.2668 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4389 0.1174 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8286 0.5758 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7013 -0.7362 0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0994 -0.2538 0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9475 0.1108 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1245 0.9702 -1.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1473 1.0360 0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0795 -1.2075 -0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0092 -1.1956 0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5018 -1.0855 0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5231 -1.0875 -1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3729 0.9082 0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4581 0.8703 -0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7054 1.1271 -1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6845 1.1093 0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5909 -1.2557 0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6287 -1.3600 -0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0984 -0.9323 -1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0314 -1.0160 0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9363 0.7883 -0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9219 0.8597 0.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3224 1.2367 -0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2066 1.2075 0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1597 -1.3899 -0.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1261 -1.3488 0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6337 -0.8936 -0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4935 -0.9483 0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4172 0.8066 0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4676 0.7414 -0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9100 1.2460 -0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7519 1.2124 1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7090 -1.3363 1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7545 -1.4150 -0.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0694 -0.9085 1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2294 -0.8773 -0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9735 0.3983 0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9004 -0.4429 0.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 5 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 17 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 M END > DB03381 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NIOYUNMRJMEDGI-UHFFFAOYSA-N/SDF?record_type=3d > CCCCCCCCCCCCCCCC=O > InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h16H,2-15H2,1H3 > NIOYUNMRJMEDGI-UHFFFAOYSA-N > C16H32O > 240.4247 > 240.245315646 > 1 > 49 > -1.1763360960739123e-11 > 33.3866077496504 > 0 > 0 > 0 > 0 > hexadecanal > 7.18 > 6.097966525333334 > -6.61 > 0 > 0 > 0 > 0 > 17.929468576370244 > -6.944305999531455 > 17.07 > 76.1582 > 14 > 0 > 5.88e-05 g/l > biotin > 0 $$$$