5287739 -OEChem-10051721023D 39 43 0 1 0 0 0 0 0999 V2000 -4.1614 0.0611 -1.7275 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5324 -1.8960 1.2846 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8266 2.0348 0.2096 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4166 0.4411 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2241 -0.2442 -0.3346 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2376 -1.3670 -0.0072 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8849 1.0006 0.4803 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4857 1.5169 0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7910 -0.9173 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0346 0.8002 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9483 -0.2216 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5600 -1.5783 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7985 -1.9066 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3338 0.1001 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4231 2.1353 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7496 1.4489 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3077 -0.9264 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5364 -2.5820 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 2.4545 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8927 -2.2610 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1183 1.7561 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6695 -0.5910 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0711 0.7418 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2544 -0.5513 -0.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3485 -2.1745 -0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9459 0.7738 1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2296 2.2608 0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5023 2.0473 -0.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0995 -2.9528 -0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2771 2.9670 0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2502 -3.6313 -0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0733 3.5028 0.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3985 -0.7461 -2.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4432 -2.2360 1.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7089 1.6939 0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6213 -3.0679 -0.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4545 2.7903 0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4312 -1.3668 -0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1284 0.9905 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 33 1 0 0 0 0 2 6 1 0 0 0 0 2 34 1 0 0 0 0 3 7 1 0 0 0 0 3 35 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 6 9 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 13 29 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 19 2 0 0 0 0 15 30 1 0 0 0 0 16 19 1 0 0 0 0 16 21 2 0 0 0 0 17 20 1 0 0 0 0 17 22 1 0 0 0 0 18 20 2 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 20 36 1 0 0 0 0 21 23 1 0 0 0 0 21 37 1 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > DB07435 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GFANZDFKCCJYRF-NSISKUIASA-N/SDF?record_type=3d > [H][C@@]1(O)CC2=C3C=CC4=CC=CC5=CC=C(C=C2[C@@]([H])(O)[C@]1([H])O)C3=C45 > InChI=1S/C20H16O3/c21-16-9-14-13-7-6-11-3-1-2-10-4-5-12(18(13)17(10)11)8-15(14)19(22)20(16)23/h1-8,16,19-23H,9H2/t16-,19-,20-/m1/s1 > GFANZDFKCCJYRF-NSISKUIASA-N > C20H16O3 > 304.3392 > 304.109944378 > 3 > 39 > -1.4578154301914647e-06 > 33.20816113485083 > 1 > 3 > 0 > 1 > (4R,5R,6R)-pentacyclo[10.6.2.0^{2,7}.0^{9,19}.0^{16,20}]icosa-1,7,9,11,13,15,17,19-octaene-4,5,6-triol > 2.43 > 2.3555634056666666 > -4.14 > 0 > 0 > 5 > 0 > 14.105549116716446 > 12.865664993270714 > -3.2566461345393214 > 60.69 > 88.44330000000001 > 0 > 1 > 2.18e-02 g/l > biotin > 0 $$$$