60838 -OEChem-02031919023D 81 87 0 1 0 0 0 0 0999 V2000 3.3607 1.4076 0.8130 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1779 -1.0186 0.1350 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4578 1.5103 -1.4979 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5350 2.0645 0.7316 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7444 -3.4734 -0.1786 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9295 0.9674 0.8629 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1002 -0.5138 -0.1022 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4200 1.5562 -0.2520 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3488 -1.6440 0.0496 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1883 1.2165 0.3566 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1394 0.5891 -0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1724 0.4460 1.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3664 0.6111 -1.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0314 -0.3858 -1.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8212 -0.5655 1.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1016 1.5357 1.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2929 1.6977 -1.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0127 -1.5582 -1.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7956 -1.7440 1.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7695 -1.6951 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0322 1.4934 -0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1798 -0.2713 0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0873 -1.2088 0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0494 -2.3433 0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5596 0.0170 -0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7345 0.9513 -0.1429 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7563 0.0069 0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7497 -1.3115 -0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7171 -1.2025 0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2188 0.5662 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5795 -2.2587 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0654 0.0371 0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9333 1.4701 -1.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1146 -1.8852 -0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8441 1.2291 0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0291 0.3104 0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0161 -2.5036 0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9683 1.3426 0.6977 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3317 0.1094 0.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1768 2.4446 0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2139 2.5096 0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0986 2.4357 -1.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4136 -2.9424 -1.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6691 1.5474 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6721 0.5552 2.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6872 -0.5387 1.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8933 -0.3632 -1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0071 0.8374 -2.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5183 -0.4257 -2.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5855 0.5607 -1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3623 0.3708 1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1510 -0.7440 2.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3961 1.3798 1.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5552 2.5239 1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7523 2.6918 -1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7114 1.6565 -2.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4674 -2.4882 -1.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7248 -1.4173 -2.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2350 -2.6871 1.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3536 -1.7348 2.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3880 -2.5992 0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4474 -0.8416 0.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9097 -2.9207 -0.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0571 -2.9998 0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0806 1.6405 0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0337 2.0044 -1.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1019 0.6455 -2.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3027 -2.1306 -1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2165 -2.8063 0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6166 -3.2862 0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8901 -2.4869 1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9635 -0.7736 0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7423 3.3748 0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6998 3.4779 0.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0611 1.9347 -1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0160 3.2520 -0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1276 2.8914 -2.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3531 1.7233 1.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0882 -2.2179 -1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9280 -3.9079 -1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4626 -3.0517 -1.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 38 1 0 0 0 0 2 34 1 0 0 0 0 2 36 1 0 0 0 0 3 21 2 0 0 0 0 4 26 1 0 0 0 0 4 78 1 0 0 0 0 5 31 2 0 0 0 0 6 36 2 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 24 1 0 0 0 0 9 31 1 0 0 0 0 10 27 2 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 44 1 0 0 0 0 12 16 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 17 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 18 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 19 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 18 20 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 19 20 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 22 27 1 0 0 0 0 22 30 2 0 0 0 0 23 24 1 0 0 0 0 23 27 1 0 0 0 0 23 29 2 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 26 1 0 0 0 0 25 28 2 0 0 0 0 25 30 1 0 0 0 0 26 33 1 0 0 0 0 26 36 1 0 0 0 0 28 31 1 0 0 0 0 28 34 1 0 0 0 0 29 32 1 0 0 0 0 29 37 1 0 0 0 0 30 65 1 0 0 0 0 32 35 2 0 0 0 0 32 39 1 0 0 0 0 33 42 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 35 40 1 0 0 0 0 37 43 1 0 0 0 0 37 70 1 0 0 0 0 37 71 1 0 0 0 0 38 39 2 0 0 0 0 38 41 1 0 0 0 0 39 72 1 0 0 0 0 40 41 2 0 0 0 0 40 73 1 0 0 0 0 41 74 1 0 0 0 0 42 75 1 0 0 0 0 42 76 1 0 0 0 0 42 77 1 0 0 0 0 43 79 1 0 0 0 0 43 80 1 0 0 0 0 43 81 1 0 0 0 0 M END > DB00762 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UWKQSNNFCGGAFS-XIFFEERXSA-N/SDF?record_type=3d > CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=CC=C(OC(=O)N3CCC(CC3)N3CCCCC3)C=C12 > InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m0/s1 > UWKQSNNFCGGAFS-XIFFEERXSA-N > C33H38N4O6 > 586.678 > 586.279134968 > 6 > 81 > 65.26615881924718 > 1 > 1 > 0 > 0 > (19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl [1,4'-bipiperidine]-1'-carboxylate > 3.94 > 2.776473122999999 > -3.74 > 0 > 7 > 1 > 11.713039193992351 > 9.470303739304919 > 112.50999999999999 > 161.33029999999997 > 5 > 0 > 1.07e-01 g/l > mifepristone > 0 $$$$