3000540 -OEChem-11041918363D 61 62 0 1 0 0 0 0 0999 V2000 4.7809 1.7403 -1.2584 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2117 0.7840 0.7567 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2330 -1.9377 0.9435 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8462 -2.8852 -1.1080 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0133 -1.0303 -0.8251 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5153 2.3133 1.8289 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5821 -0.5276 1.9424 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2437 -1.9849 0.4649 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.3025 0.0235 0.0777 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7727 -0.3016 0.0333 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4606 -0.9572 -0.2310 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4508 0.1563 -0.5801 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6324 -1.8173 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1114 0.2727 -0.0117 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8394 0.5697 0.7763 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2848 -1.2239 -0.2942 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9946 0.1914 -0.7228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6287 -1.4822 -0.9793 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4171 -0.4790 0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7650 -0.8712 -0.1594 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6613 2.0726 1.0611 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5024 0.6085 0.1572 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7523 -3.3357 0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0290 1.7169 -0.7995 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5692 2.9066 -0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2665 2.2110 -1.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9723 3.2672 -0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8221 0.0546 1.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0019 -1.3411 -1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5363 0.2301 -1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1541 1.1385 -0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7976 -2.2278 -0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3338 -2.2889 0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0769 0.7880 -0.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8870 0.0798 1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 -1.6204 -0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9009 -0.1752 -0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0044 -0.2228 -1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6311 -1.0667 -1.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8518 -1.4295 0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3107 0.0843 -0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5043 2.4339 1.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2396 0.9036 0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7209 -3.4384 0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7797 -3.6095 -0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3536 -4.0623 0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0169 2.1411 0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1462 2.0995 -1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4901 2.8776 -0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 3.9560 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2661 2.5867 -0.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8106 -1.4876 1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1035 -3.2504 -1.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2922 1.8327 -2.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2718 3.3048 -1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1794 1.8860 -1.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6968 -0.6187 -0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5506 3.2646 2.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1302 4.0985 -1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8383 3.2036 0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0724 3.4733 0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 27 1 0 0 0 0 2 14 1 0 0 0 0 2 22 1 0 0 0 0 3 16 1 0 0 0 0 3 52 1 0 0 0 0 4 18 1 0 0 0 0 4 53 1 0 0 0 0 5 20 1 0 0 0 0 5 57 1 0 0 0 0 6 21 1 0 0 0 0 6 58 1 0 0 0 0 7 19 2 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 23 1 0 0 0 0 9 15 1 0 0 0 0 9 19 1 0 0 0 0 9 41 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 15 21 1 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 17 24 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 20 22 1 0 0 0 0 20 40 1 0 0 0 0 21 25 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 M END > DB01627 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OJMMVQQUTAEWLP-KIDUDLJLSA-N/SDF?record_type=3d > [H][C@]1(C[C@@H](CCC)CN1C)C(=O)N[C@H]([C@@H](C)O)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O > InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1 > OJMMVQQUTAEWLP-KIDUDLJLSA-N > C18H34N2O6S > 406.54 > 406.213757997 > 7 > 61 > 43.649531766981056 > 1 > 5 > 0 > 1 > (2S,4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide > 0.50 > -0.3168542156666674 > -1.14 > 0 > 2 > 1 > 12.97495708231908 > 12.365502680731499 > 7.970140139750563 > 122.49000000000001 > 102.66629999999999 > 7 > 1 > 2.93e+01 g/l > atovaquone > 0 $$$$