442343 -OEChem-10051723003D 42 42 0 1 0 0 0 0 0999 V2000 0.5299 -2.1051 1.4324 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1685 -0.4348 -0.1539 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0651 -1.3962 0.2821 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3983 0.6568 0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4770 -1.1939 -0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2075 -0.6035 0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4668 1.6531 0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1849 -2.4258 -0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6700 1.0019 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6662 -0.2899 -0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7393 0.2963 -0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8707 1.8797 -0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9306 1.0894 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2319 0.7693 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3799 1.6085 0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6384 -0.5058 -0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8869 0.0537 -1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7248 0.2145 1.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 1.2434 1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3842 -1.7627 -1.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7092 -1.9128 0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9880 -1.3311 0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0718 -0.0351 1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7802 2.2498 1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0263 2.3472 -0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0660 -3.0322 -0.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3557 -1.9600 -1.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6406 -3.1402 -0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5595 -0.7298 -1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9680 -0.2849 -1.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9894 1.0309 -0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4846 -1.5157 2.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6987 1.3470 -0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2288 2.2538 0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6150 2.7361 -1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6887 2.0190 0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9715 1.0572 1.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0319 2.5327 0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0303 1.8848 -0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8248 -1.2176 -0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0830 -0.2789 -1.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3899 -1.0294 -0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 17 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 4 7 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 10 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 11 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 2 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 M END > DB13153 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RGZSQWQPBWRIAQ-CABCVRRESA-N/SDF?record_type=3d > [H][C@@]1(CCC(C)=CC1)[C@@](C)(O)CCC=C(C)C > InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m1/s1 > RGZSQWQPBWRIAQ-CABCVRRESA-N > C15H26O > 222.372 > 222.198365457 > 1 > 42 > 28.289460303145148 > 1 > 1 > 0 > 1 > (2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol > 4.76 > 3.911965512666667 > -3.48 > 0 > 1 > 0 > -0.4708710633739094 > 20.23 > 72.1875 > 4 > 1 > 7.29e-02 g/l > bisabolol > 1 $$$$