21700 -OEChem-10051719143D 73 76 0 1 0 0 0 0 0999 V2000 2.4727 -0.0273 -1.7756 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9418 1.0034 -1.0542 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3884 -2.0654 1.5180 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7782 1.2519 1.5331 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6756 -1.1066 0.4230 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7867 2.3770 -0.8722 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3084 -1.0260 -2.0210 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3033 -3.3324 -0.0581 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4300 0.3474 0.7893 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6484 1.4000 0.4413 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0731 0.9508 0.8084 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4535 -0.3841 0.0511 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7120 1.1246 0.3553 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0900 2.6768 1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1094 -0.9377 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4177 2.6200 0.7028 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3299 -1.4661 0.2290 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9302 -0.8460 0.4491 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1026 2.0730 0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5085 0.0262 2.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5254 1.6292 0.9041 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8823 0.3370 0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0016 0.5639 0.8723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2583 3.2499 1.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0921 -1.2582 1.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3565 -2.0738 -0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9615 0.2702 -0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2858 -0.8844 0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4320 -2.1415 -1.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0217 1.6880 -1.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3146 -0.9714 -1.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1226 1.4580 -3.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3152 2.1739 -3.6321 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0629 -2.3899 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5698 -2.4585 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0602 -3.8518 -0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6304 1.5772 -0.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0940 0.7542 1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5568 3.5740 0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2544 2.6973 2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2385 -0.7603 -1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8060 -1.7363 0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5258 3.2522 -0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4997 -2.2833 -0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8594 2.9384 1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0578 2.4275 -0.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9181 0.8538 2.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1461 -0.8416 2.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4628 -0.2009 2.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2176 2.4341 0.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6292 1.5008 1.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2799 3.4687 1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2652 2.6632 2.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8294 4.2248 2.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1530 -1.3194 2.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6737 -2.2485 2.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6255 -0.5523 2.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7487 -2.9708 -0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7242 -2.7748 1.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6111 1.1254 -0.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8333 -1.1502 -0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8835 -1.5148 1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6841 -3.0515 -1.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2168 0.3816 -3.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2020 1.8206 -3.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2523 1.8283 -3.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3625 1.9872 -4.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2473 3.2554 -3.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9066 -1.7508 -0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9829 -2.1625 1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1531 -3.8690 -0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6643 -4.1740 -1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7427 -4.5826 0.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 30 1 0 0 0 0 3 17 1 0 0 0 0 3 59 1 0 0 0 0 4 23 2 0 0 0 0 5 28 1 0 0 0 0 5 34 1 0 0 0 0 6 30 2 0 0 0 0 7 31 2 0 0 0 0 8 34 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 38 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 24 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 18 22 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 27 2 0 0 0 0 23 28 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 29 2 0 0 0 0 26 58 1 0 0 0 0 27 31 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 31 1 0 0 0 0 29 63 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 36 73 1 0 0 0 0 M END > DB00394 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KUVIULQEHSCUHY-XYWKZLDCSA-N/SDF?record_type=3d > [H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C > InChI=1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1 > KUVIULQEHSCUHY-XYWKZLDCSA-N > C28H37ClO7 > 521.042 > 520.222781245 > 5 > 73 > -1.4369542149718302e-07 > 54.4572001685742 > 1 > 1 > 0 > 0 > 2-[(1R,2S,3aS,3bS,9aS,9bR,10S,11aS)-9b-chloro-10-hydroxy-2,9a,11a-trimethyl-7-oxo-1-(propanoyloxy)-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl propanoate > 3.69 > 4.428392276333331 > -5.40 > 1 > 0 > 4 > 0 > 15.57687155060059 > 13.850504148188556 > -3.297902806491472 > 106.97 > 134.7928 > 8 > 0 > 2.08e-03 g/l > tetrahydrofolic acid > 0 $$$$