139587342 -OEChem-02032014233D 61 62 0 1 0 0 0 0 0999 V2000 -2.0575 -2.7565 2.3328 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8818 2.5549 1.3585 S 0 0 2 0 0 0 0 0 0 0 0 0 -1.2994 0.6495 -0.4440 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2735 -0.9608 -1.8274 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4309 0.5819 -0.9956 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0805 3.0780 -0.7204 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3021 -1.6447 -1.6283 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4924 1.5123 2.2364 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6753 -1.7572 -0.4363 N 0 0 1 0 0 0 0 0 0 0 0 0 0.2105 -1.4483 0.4184 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1299 0.5107 -0.5220 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5789 -1.1414 0.3203 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8716 0.3608 0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9981 -0.4527 0.1544 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8123 -0.8385 -0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1351 -1.6937 -0.0513 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3987 -0.6119 -0.4468 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1824 0.6960 -0.3166 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0028 1.6849 -0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3853 1.8519 -0.9186 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3143 -1.4457 -0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9627 1.9134 -0.3546 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7496 -2.9609 0.5787 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0110 -3.0956 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2620 3.0129 -0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8831 -4.1999 0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1258 4.1857 0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0856 2.4149 1.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8331 0.6288 -1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5313 -1.5118 1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0539 0.9635 -0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0580 0.6874 1.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0700 -0.2942 1.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5468 -1.0252 -1.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3137 -0.9036 0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0536 -1.8790 -1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9698 -1.4119 0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4238 0.9020 0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3348 1.5657 0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9079 1.6985 -0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3328 1.7070 -2.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3867 2.6299 -0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3344 -1.2615 1.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7223 -3.1711 0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1503 -3.7658 -0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3328 -3.1028 1.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8165 -3.5202 -0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9598 3.1557 -1.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3489 3.0171 0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6298 -0.3603 -2.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3903 -5.0961 0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6829 -4.3559 -0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0790 -4.1230 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9093 -0.1689 -0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5459 3.7853 -1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4139 4.0915 1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5775 5.1254 0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0379 4.2460 -0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2179 2.8576 2.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3984 2.9592 0.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2159 1.3666 1.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 8 2 0 0 0 0 2 22 1 0 0 0 0 2 28 1 0 0 0 0 3 14 1 0 0 0 0 3 22 1 0 0 0 0 4 17 1 0 0 0 0 4 50 1 0 0 0 0 5 18 1 0 0 0 0 5 54 1 0 0 0 0 6 20 1 0 0 0 0 6 55 1 0 0 0 0 7 21 2 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 9 24 1 0 0 0 0 10 16 1 0 0 0 0 10 21 1 0 0 0 0 10 43 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 23 1 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 19 25 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 22 1 0 0 0 0 20 41 1 0 0 0 0 22 42 1 0 0 0 0 23 26 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 27 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 M END > DBMET02980 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XSLGFIQRVCXUEU-YPMPSZBMSA-N/SDF?record_type=3d > CCC[C@@H]1C[C@H](N(C)C1)C(=O)NC(C(C)Cl)[C@H]1O[C@@H]([C@H](O)[C@@H](O)[C@H]1O)S(C)=O > InChI=1S/C18H33ClN2O6S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(27-16)28(4)26/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12?,13+,14-,15-,16-,18-,28?/m1/s1 > XSLGFIQRVCXUEU-YPMPSZBMSA-N > C18H33ClN2O6S > 440.98 > 440.1747857 > 7 > 61 > 1.0013141559135275 > 45.36361954755829 > 1 > 4 > 0 > 0 > (2S,4R)-N-{2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methanesulfinyloxan-2-yl]propyl}-1-methyl-4-propylpyrrolidine-2-carboxamide > 1.01 > -0.9779951803333335 > -1.57 > 0 > 1 > 2 > 1 > 12.932067771872367 > 12.294645317152805 > 7.464379340619643 > 119.32999999999998 > 107.31999999999996 > 7 > 1 > 1.20e+01 g/l > (2S,4R)-N-{2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methanesulfinyloxan-2-yl]propyl}-1-methyl-4-propylpyrrolidine-2-carboxamide > 0 $$$$