101577098 -OEChem-12181917063D 60 63 0 1 0 0 0 0 0999 V2000 3.2975 0.2867 1.9228 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3680 -1.9646 -1.7915 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8016 0.7266 0.8611 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8311 2.6830 -0.6217 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2270 -1.8366 -0.1083 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5693 -1.4090 1.8856 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 0.0506 -0.2791 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1312 1.0561 0.1933 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2457 0.8440 -0.4562 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7609 -0.5862 -0.0772 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4306 0.5860 0.5268 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7198 -1.3633 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8243 2.4090 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2957 -1.6941 -0.3982 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3037 2.1257 0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2335 -0.8509 -0.5839 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2292 1.9329 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4883 0.1248 -1.8024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6581 1.6981 -0.4981 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1142 0.3058 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7995 0.0769 0.0835 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3687 -0.9126 -2.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7149 -2.1978 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5477 2.8705 -0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9245 -1.4250 0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1809 0.1021 0.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7742 -2.3911 0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5875 -1.2475 1.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9750 0.9167 1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1574 0.9263 -1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8241 -0.5888 1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6933 -1.4784 1.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3759 -2.1399 -0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4019 3.1592 0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7361 2.7970 -0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0092 -2.6285 0.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9343 2.5206 -0.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5815 2.6391 1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8795 2.9099 -0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2324 1.9831 1.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9619 1.0670 -2.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5856 0.0380 -2.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1591 -0.6828 -2.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6535 1.7162 -1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0198 0.3295 -0.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 -0.1008 -2.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4208 -0.8523 -2.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9825 -1.8517 -2.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1685 -3.0835 -0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2927 -0.6723 2.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9704 -2.7169 -1.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1455 3.8180 -0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6313 2.9406 1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8146 -1.7289 1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2535 -1.9889 -0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7921 0.9065 1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0656 -3.3839 1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6292 0.5269 1.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3805 3.4339 -0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2806 -2.7975 0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 50 1 0 0 0 0 2 14 1 0 0 0 0 2 51 1 0 0 0 0 3 21 1 0 0 0 0 3 58 1 0 0 0 0 4 24 1 0 0 0 0 4 59 1 0 0 0 0 5 25 1 0 0 0 0 5 60 1 0 0 0 0 6 28 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 30 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 10 31 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 20 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 19 44 1 0 0 0 0 20 26 2 0 0 0 0 21 25 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 27 2 0 0 0 0 23 49 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 28 1 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 M END > DBMET02921 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SCDNKZVBSFNMJK-RVPSFZGVSA-N/SDF?record_type=3d > [H][C@@]12CC[C@](O)(C(O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](CO)C2=CC(=O)C=C[C@]12C > InChI=1S/C22H32O6/c1-20-5-3-13(25)8-16(20)12(10-23)7-14-15-4-6-22(28,18(27)11-24)21(15,2)9-17(26)19(14)20/h3,5,8,12,14-15,17-19,23-24,26-28H,4,6-7,9-11H2,1-2H3/t12-,14+,15+,17+,18?,19-,20+,21+,22+/m1/s1 > SCDNKZVBSFNMJK-RVPSFZGVSA-N > C22H32O6 > 392.492 > 392.21988875 > 6 > 60 > -1.1178447488569867e-06 > 42.82063811664625 > 1 > 5 > 0 > 0 > (1R,3aS,3bS,5S,9aR,9bS,10S,11aS)-1-(1,2-dihydroxyethyl)-1,10-dihydroxy-5-(hydroxymethyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one > 0.52 > -0.4138920403333322 > -2.57 > 0 > 0 > 4 > 0 > 14.219578715943443 > 12.98948767941648 > -1.4703502490995994 > 118.22000000000001 > 105.66029999999998 > 3 > 1 > 1.05e+00 g/l > doravirine > 0 $$$$