7896 -OEChem-06211813073D 16 15 0 1 0 0 0 0 0999 V2000 1.2637 -1.3081 0.2225 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6897 0.2382 0.1788 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0351 -0.0150 -0.3309 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3116 0.5298 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4812 -0.3443 -0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1837 0.8995 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0341 -0.1135 -1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3232 0.5958 1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4597 1.5516 -0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5333 -0.4288 -1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4148 -1.3498 0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1385 0.4854 -0.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2509 0.9860 1.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0647 1.9005 -0.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6725 -1.9336 -0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7689 1.1180 -0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 15 1 0 0 0 0 2 5 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 M END > DB14110 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PUPZLCDOIYMWBV-UHFFFAOYSA-N/SDF?record_type=3d > CC(O)CCO > InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3 > PUPZLCDOIYMWBV-UHFFFAOYSA-N > C4H10O2 > 90.121 > 90.068079564 > 2 > 16 > 9.963175537338191 > 1 > 2 > 0 > 0 > butane-1,3-diol > -0.59 > -0.7321443170000002 > 0.92 > 0 > 0 > 0 > 16.16810027525158 > 15.413883421143819 > -2.4089176560901633 > 40.46 > 23.837799999999998 > 2 > 1 > 7.42e+02 g/l > 1,3-butanediol > 0 $$$$