5282237 -OEChem-10051722103D 66 66 0 1 0 0 0 0 0999 V2000 4.1720 3.2140 -1.1462 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1977 4.4705 0.0358 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0511 -1.8342 -0.6790 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0329 -0.1211 -1.3917 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9370 -1.8746 -0.3610 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2807 1.9708 -0.2842 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7766 2.2551 -0.1533 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7706 3.0351 -1.2752 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0290 4.3066 -0.8691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1845 1.7744 1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7506 3.7644 -0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1801 -2.8093 0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5648 0.5756 -0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6443 -1.7169 -0.4474 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3427 1.6622 1.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3075 -0.2985 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6330 -2.8412 0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9319 1.2089 2.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6217 -4.2148 0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8594 -2.5597 1.9411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8137 -3.1270 -0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4613 1.1076 2.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6826 -3.1874 -0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5022 -3.5068 -1.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9688 0.0811 1.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7777 0.3765 0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2346 -0.6942 -0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5704 -1.0169 -2.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7748 2.1466 0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2318 1.8398 -1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5390 2.7611 -2.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5708 4.8769 -0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8219 4.9389 -1.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5871 0.7836 1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4843 2.4435 1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1332 0.2596 -1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1786 -1.9310 -1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6246 0.9539 0.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7853 2.6274 0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7481 0.0453 0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3853 -3.6001 1.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3013 -1.8844 1.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3139 -4.4086 -0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2024 -5.0033 0.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7124 -4.3189 0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4992 -1.6406 2.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6412 -3.3785 2.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9487 -2.4926 1.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6392 1.9201 3.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5022 0.2382 2.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4261 3.9484 -1.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9857 -2.3472 -1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1151 -4.0813 -0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8869 2.0953 2.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8103 0.8300 3.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8724 -3.9533 0.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0143 -2.2280 0.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3030 -1.1522 -1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2148 -4.4750 -1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3634 -2.7407 -2.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5668 -3.5480 -1.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6493 -0.9438 1.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1080 1.3931 0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7614 -1.4922 -2.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2005 -1.7704 -1.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1853 -0.4353 -3.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 51 1 0 0 0 0 2 11 2 0 0 0 0 3 14 1 0 0 0 0 3 58 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 27 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 29 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 15 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 16 2 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 15 18 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 17 21 1 0 0 0 0 17 41 1 0 0 0 0 17 42 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 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 25 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 26 2 0 0 0 0 25 62 1 0 0 0 0 26 27 1 0 0 0 0 26 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 M END > DB08964 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KYBOHGVERHWSSV-VNIVIJDLSA-N/SDF?record_type=3d > CCCCC(C)(C)[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC\C=C\C(=O)OC > InChI=1S/C23H38O5/c1-5-6-15-23(2,3)21(26)14-13-18-17(19(24)16-20(18)25)11-9-7-8-10-12-22(27)28-4/h10,12-14,17-18,20-21,25-26H,5-9,11,15-16H2,1-4H3/b12-10+,14-13+/t17-,18-,20-,21-/m1/s1 > KYBOHGVERHWSSV-VNIVIJDLSA-N > C23H38O5 > 394.552 > 394.271924324 > 4 > 66 > 46.30028757993688 > 1 > 2 > 0 > 1 > methyl (2E)-7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3R)-3-hydroxy-4,4-dimethyloct-1-en-1-yl]-5-oxocyclopentyl]hept-2-enoate > 4.02 > 4.707216349000003 > -4.35 > 0 > 1 > 0 > 17.424965772518657 > 14.680473082030609 > -1.1052306708791018 > 83.83000000000001 > 113.05059999999997 > 13 > 1 > 1.76e-02 g/l > gemeprost > 0 $$$$