3081431 -OEChem-06171912423D 58 62 0 1 0 0 0 0 0999 V2000 3.3141 -2.4218 0.0917 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7298 2.6999 0.4984 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9809 0.5472 0.8598 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3257 2.3798 -1.1708 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3327 -0.8690 -1.7360 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8993 -0.6902 -1.3475 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4938 0.5322 0.3591 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6370 -0.7257 0.6316 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7925 -0.4052 1.0917 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8553 -0.1266 0.0143 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5078 0.4238 -0.0338 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5371 -1.5774 1.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8134 1.3275 -0.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9477 -1.3458 0.9488 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6651 1.6644 -0.4721 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0265 0.7020 0.3047 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5609 -1.7027 1.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6745 1.4284 1.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0246 -1.4429 1.7344 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6761 -0.6468 0.6331 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0436 0.7873 0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2397 1.6445 1.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7109 1.3676 -0.8805 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1909 -1.9367 -1.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7335 -1.1460 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0166 2.0081 -0.7947 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7626 0.8752 -1.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3899 -2.9361 -2.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3569 -0.4150 -1.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5289 -1.2864 -0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7623 0.1802 2.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5133 -0.2313 -0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4866 -1.2237 2.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2503 -2.6336 1.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8372 0.7511 -1.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3505 2.2623 -0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6834 -1.2730 1.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0926 2.0759 -1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0953 -2.2208 2.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5003 -2.3844 0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3267 0.9664 2.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1173 2.3954 1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7347 1.6451 2.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1067 -0.9026 2.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5295 -2.4048 1.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6143 1.3791 2.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0296 2.6911 1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2826 1.6171 1.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3334 2.3362 -1.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2364 3.4628 0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1616 -2.1102 0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5644 2.8464 -0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4598 1.8162 -1.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2094 1.4120 -2.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3588 -2.4471 -3.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5969 -3.6868 -2.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3619 -3.4210 -2.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6884 1.6621 -1.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 24 1 0 0 0 0 2 15 1 0 0 0 0 2 50 1 0 0 0 0 3 21 2 0 0 0 0 4 26 1 0 0 0 0 4 58 1 0 0 0 0 5 29 2 0 0 0 0 6 10 1 0 0 0 0 6 24 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 9 31 1 0 0 0 0 10 14 1 0 0 0 0 10 21 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 20 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 25 2 0 0 0 0 21 26 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 23 27 2 0 0 0 0 23 49 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 29 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 M END > DBMET02573 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KENSGCYKTRNIST-RVUAFKSESA-N/SDF?record_type=3d > [H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@]([H])(O)C[C@]3(C)[C@@]1(N=C(C)O2)C(=O)CO > InChI=1S/C23H29NO5/c1-12-24-23(18(28)11-25)19(29-12)9-16-15-5-4-13-8-14(26)6-7-21(13,2)20(15)17(27)10-22(16,23)3/h6-8,15-17,19-20,25,27H,4-5,9-11H2,1-3H3/t15-,16-,17-,19+,20+,21-,22-,23+/m0/s1 > KENSGCYKTRNIST-RVUAFKSESA-N > C23H29NO5 > 399.487 > 399.204573038 > 5 > 58 > 42.613815726711834 > 1 > 2 > 0 > 1 > (1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-5-oxa-7-azapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-6,14,17-trien-16-one > 2.13 > 1.361059708666666 > -3.58 > 0 > 5 > 0 > 14.914645888367668 > 13.760042215826479 > 0.5467306075948626 > 96.19000000000001 > 107.96769999999997 > 2 > 1 > 1.04e-01 g/l > (1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-5-oxa-7-azapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-6,14,17-trien-16-one > 0 $$$$