9651 -OEChem-05262015193D 42 45 0 1 0 0 0 0 0999 V2000 -1.6725 0.0324 0.9003 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2431 -1.9103 -0.6935 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2389 2.8183 0.6310 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4833 -0.2391 -0.1336 N 0 0 1 0 0 0 0 0 0 0 0 0 0.3678 -1.1090 0.1847 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8400 -1.1236 1.1761 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4182 0.3718 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6207 -1.6815 0.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6812 -2.4007 1.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0596 -1.8334 -1.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7865 0.9391 0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9436 -1.5775 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4218 1.1578 -0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1379 -2.7293 -0.3227 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7203 0.5769 -1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0603 -2.5335 -1.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0551 2.2862 0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1629 2.5331 -0.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0611 3.0899 -0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8691 0.4715 1.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2908 2.8610 -0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4986 -1.0039 2.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4477 -2.7462 1.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7548 -1.2097 1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5630 -2.2881 1.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0844 -3.2361 1.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7800 -1.7588 -1.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6984 -2.1497 0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8590 -2.1063 -0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4801 -3.7701 -0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5207 0.0035 -1.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3765 1.3933 -1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2039 -2.9892 -2.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9126 3.1897 -1.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2265 4.1572 -0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0156 0.7407 1.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4091 1.3917 0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5555 -0.1363 1.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5430 -2.1943 -1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5481 1.8498 -0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9973 3.4751 -1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1694 3.3108 0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 14 1 0 0 0 0 2 39 1 0 0 0 0 3 17 1 0 0 0 0 3 21 1 0 0 0 0 4 12 1 0 0 0 0 4 15 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 22 1 0 0 0 0 7 11 1 0 0 0 0 7 13 2 0 0 0 0 8 12 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 14 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 16 2 0 0 0 0 10 27 1 0 0 0 0 11 17 2 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 M END > DB00674 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ASUTZQLVASHGKV-JDFRZJQESA-N/SDF?record_type=3d > [H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3 > InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1 > ASUTZQLVASHGKV-JDFRZJQESA-N > C17H21NO3 > 287.3535 > 287.152143543 > 4 > 42 > 1.001319156772398 > 31.4971628606105 > 1 > 1 > 0 > 1 > (1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-6(17),7,9,15-tetraen-14-ol > 1.163042803666667 > 0 > 1 > 4 > 1 > 14.810376387658271 > 8.57875742826793 > 41.93000000000001 > 82.3049 > 1 > 1 > (1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-6(17),7,9,15-tetraen-14-ol > 0 $$$$