9845059 -OEChem-10051721163D 63 67 0 1 0 0 0 0 0999 V2000 -4.4148 1.9626 1.2202 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3859 -2.2173 0.6708 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8254 -0.6452 -0.9309 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8534 -3.5180 -0.7391 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4596 0.9427 0.2876 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4131 1.7641 -0.4925 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0221 1.5234 -0.0144 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3657 0.0087 -0.1484 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7449 1.4636 -0.3933 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1582 -0.5419 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8265 -0.2898 0.3672 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2741 -0.9059 0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9733 3.1816 -0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4940 2.9756 -0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0186 2.3805 -0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4784 1.2341 1.8105 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8170 0.7060 -0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2372 -1.7313 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4332 1.8935 -0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9197 -0.1632 1.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0043 1.1808 0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7014 -2.0687 0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2178 0.3095 -0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6249 -0.9430 -0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7621 -0.0683 0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0592 -1.2258 -0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7070 -0.5917 -1.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4896 -0.6544 1.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4158 -1.7611 -1.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1985 -1.8238 0.8091 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1616 -2.3772 -0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4467 1.4502 -1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1004 1.8259 1.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3554 -0.2147 -1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7906 1.0652 -1.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2760 -0.7819 -1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8704 -1.1760 0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3279 -0.8822 1.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4541 -1.9465 0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5890 3.7996 -1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7266 3.6858 0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0103 3.6072 0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8438 3.2937 -1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9849 3.4106 -0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7255 2.4216 -1.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5106 1.0568 2.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7545 2.2690 2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1995 0.5854 2.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0774 -1.8537 -1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6041 -2.4788 0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1703 2.5568 -1.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5486 0.8017 2.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3486 -0.9502 2.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9510 -0.2478 2.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9733 -2.9713 -0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8009 -2.3107 1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9331 1.0787 -0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1816 -0.1337 -2.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5221 -0.2370 2.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3870 -2.1777 -2.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7765 -2.2999 1.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3411 -2.4373 0.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7150 -3.7586 -1.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 26 1 0 0 0 0 2 62 1 0 0 0 0 3 26 2 0 0 0 0 4 31 1 0 0 0 0 4 63 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 33 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 34 1 0 0 0 0 9 14 1 0 0 0 0 9 21 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 20 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 19 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 19 2 0 0 0 0 17 23 1 0 0 0 0 18 22 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 25 1 0 0 0 0 22 24 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 24 2 0 0 0 0 23 57 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 27 29 1 0 0 0 0 27 58 1 0 0 0 0 28 30 2 0 0 0 0 28 59 1 0 0 0 0 29 31 2 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 M END > DB08220 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RPNNXCYIESWDSC-JRZBRKEGSA-N/SDF?record_type=3d > [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C=C(CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(O)=O)C(=O)C1=CC=C(O)C=C1 > InChI=1S/C27H32O4/c1-26-13-11-17(25(30)31)15-18(26)5-8-20-21-9-10-23(27(21,2)14-12-22(20)26)24(29)16-3-6-19(28)7-4-16/h3-7,15,20-23,28H,8-14H2,1-2H3,(H,30,31)/t20-,21-,22-,23+,26-,27-/m0/s1 > RPNNXCYIESWDSC-JRZBRKEGSA-N > C27H32O4 > 420.5406 > 420.230059512 > 4 > 63 > -1.1442876856185746 > 47.84110938359504 > 1 > 2 > 0 > 1 > (1S,3aS,3bS,9aR,9bS,11aS)-1-(4-hydroxybenzoyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-7-carboxylic acid > 5.20 > 5.162257398333334 > -5.20 > 0 > -1 > 5 > -1 > 7.765477532868799 > 4.3489068344597195 > -6.929018016263424 > 74.60000000000001 > 121.44989999999999 > 3 > 0 > 2.64e-03 g/l > tetrahydrofolic acid > 0 $$$$