16126905 -OEChem-05201910473D 93 97 0 1 0 0 0 0 0999 V2000 6.4412 0.6354 2.3923 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.1527 -1.7211 -2.4827 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.4616 1.4649 2.5738 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.0422 3.1777 0.3298 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.5280 3.4857 1.7120 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1594 -1.5597 0.6365 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3508 -1.2660 0.3635 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8762 0.3952 -0.3524 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3927 0.1532 -3.0730 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5013 1.1441 -0.9941 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5408 -1.2038 -0.1459 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7642 -0.6068 1.0446 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3895 -1.2495 1.2546 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5385 -1.0907 -0.0390 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8519 -0.3901 -0.0197 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7273 -0.9194 -1.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1204 -1.7737 0.1138 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7733 -0.6389 2.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3098 -1.5099 -1.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1260 -0.3716 1.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6648 -0.6066 2.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0413 -0.8856 -0.8296 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8126 -2.7237 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4971 -1.4386 1.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1946 -1.2338 -1.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2011 -0.9080 2.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2225 -3.3139 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9772 -1.7228 1.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2815 -1.5899 -0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2750 0.0029 -0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8063 -1.1342 0.5108 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.6779 -0.9314 -2.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0450 1.4873 -0.8596 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2500 2.3746 -0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1097 3.8699 -0.8632 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1027 -0.6932 0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3769 4.6641 -0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9217 4.4642 -0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4005 -0.4622 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9902 0.4630 0.7656 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8600 -0.5851 -1.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0279 1.2351 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9034 0.2342 -1.7953 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7119 2.2502 1.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4641 1.0283 -3.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5797 0.4604 0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5176 -2.3141 1.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3612 -0.0082 -0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6003 0.6336 -0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6462 0.1622 -1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1768 -1.3432 -2.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5557 0.1190 2.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7838 -1.6145 2.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3874 -2.5993 -1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7504 -1.1917 -2.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8442 -1.1420 1.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5310 0.5978 1.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7830 0.4840 2.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1249 -0.9595 3.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3222 -1.9006 -0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4624 -2.9637 0.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2948 -3.1204 -0.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8963 -3.3043 0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5258 -1.6089 -1.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2728 -0.1391 -1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6989 -0.6722 3.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9495 -3.7261 0.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2681 -3.8107 0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5177 -3.6271 -1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1398 -2.8063 1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3571 -1.3292 2.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4350 -2.6692 -0.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8636 -1.1228 -1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5950 -0.1097 0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1144 -0.3580 -1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7382 -0.0398 0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1321 -1.8412 -2.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5909 -0.9654 -2.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1147 -0.0505 -2.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2011 1.8590 -0.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7949 1.6185 -1.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1252 1.9820 -1.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4750 2.2691 0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9120 3.9652 -1.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6142 4.6212 0.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2604 5.7160 -0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2323 4.2622 -1.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8635 5.5467 -0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9716 4.0437 -0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0092 4.2895 0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7382 0.8431 -4.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3443 0.8259 -2.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1578 2.0764 -3.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 1 40 1 0 0 0 0 2 41 1 0 0 0 0 3 44 1 0 0 0 0 4 44 1 0 0 0 0 5 44 1 0 0 0 0 6 31 1 0 0 0 0 6 36 1 0 0 0 0 7 36 1 0 0 0 0 7 39 1 0 0 0 0 8 36 2 0 0 0 0 9 43 1 0 0 0 0 9 45 1 0 0 0 0 10 42 2 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 12 46 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 13 47 1 0 0 0 0 14 17 1 0 0 0 0 14 19 1 0 0 0 0 14 48 1 0 0 0 0 15 20 1 0 0 0 0 15 22 1 0 0 0 0 15 49 1 0 0 0 0 16 19 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 17 27 1 0 0 0 0 18 20 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 26 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 30 1 0 0 0 0 22 32 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 26 2 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 31 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 29 31 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 30 33 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 31 76 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 33 34 1 0 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 34 35 1 0 0 0 0 34 82 1 0 0 0 0 34 83 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 35 84 1 0 0 0 0 37 85 1 0 0 0 0 37 86 1 0 0 0 0 37 87 1 0 0 0 0 38 88 1 0 0 0 0 38 89 1 0 0 0 0 38 90 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 40 42 1 0 0 0 0 41 43 2 0 0 0 0 42 44 1 0 0 0 0 45 91 1 0 0 0 0 45 92 1 0 0 0 0 45 93 1 0 0 0 0 M END > DB15075 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZJUUIXYKTPSIOH-LEZJFEBPSA-N/SDF?record_type=3d > COC1=C(Cl)C(OC(=O)O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](CC[C@H]5[C@@H]4CC=C3C2)[C@H](C)CCCC(C)C)=C(Cl)C(=N1)C(Cl)(Cl)Cl > InChI=1S/C35H48Cl5NO4/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-21-18-22(14-16-33(21,4)26(23)15-17-34(24,25)5)44-32(42)45-29-27(36)30(35(38,39)40)41-31(43-6)28(29)37/h10,19-20,22-26H,7-9,11-18H2,1-6H3/t20-,22+,23+,24-,25+,26+,33+,34-/m1/s1 > ZJUUIXYKTPSIOH-LEZJFEBPSA-N > C35H48Cl5NO4 > 724.02 > 721.2025975 > 4 > 93 > 78.78841834118248 > 0 > 0 > 0 > 0 > (1R,3aS,3bS,7S,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl 3,5-dichloro-2-methoxy-6-(trichloromethyl)pyridin-4-yl carbonate > 9.49 > 12.14222581 > -8.76 > 1 > 5 > 0 > -1.2421420763691693 > 57.650000000000006 > 185.50469999999999 > 11 > 0 > 1.26e-06 g/l > (2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one > 0 $$$$