446598 -OEChem-09282013443D 60 61 0 1 0 0 0 0 0999 V2000 1.0487 -3.1952 1.0773 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0174 -1.2789 1.2474 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1728 -0.8893 -0.7232 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8308 1.6225 -1.2616 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4702 3.1042 0.4194 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8322 1.4917 0.2262 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3054 0.7151 -1.6233 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9661 2.0156 -0.0052 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.3530 -0.4288 0.1663 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7226 0.5157 -0.1541 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4047 0.7536 0.4910 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5541 -0.2562 0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4094 1.9538 0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0826 -0.3785 0.0597 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7997 -0.9576 -0.5285 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0797 1.1544 0.0662 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0815 0.0424 0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4300 1.6855 0.5525 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3073 0.3643 -0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5647 1.0720 -0.2678 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4745 -0.4608 -0.3013 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7946 -2.5001 -0.5555 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3569 3.1907 0.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3018 -1.4385 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4916 -3.0742 -1.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6731 -1.9050 0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3295 -2.9183 0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6766 0.4196 -1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0294 0.8454 1.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7894 -0.5668 1.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3266 -1.1551 -0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6559 2.1409 1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9547 2.6687 -0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1994 -0.7117 1.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7351 -0.6499 -1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2834 1.5606 0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8666 0.6401 -0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1760 0.2081 1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5721 1.4627 1.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4982 1.4578 -1.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4596 -0.6687 1.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1786 -0.8002 -1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6329 -2.8571 -1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2830 3.2229 0.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4907 3.2137 1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7921 4.1048 0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2068 -1.6155 -1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5452 -2.0543 0.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6765 -2.6648 -2.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4195 -4.1631 -1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3647 -2.8561 -0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4089 1.1360 -1.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7302 3.4671 0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7889 -1.7739 1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8102 -2.9662 0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4679 -1.3436 -0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5152 1.0682 -0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6491 -3.5885 1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1241 -2.8762 -0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4207 -3.3276 0.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 21 1 0 0 0 0 2 27 1 0 0 0 0 3 14 1 0 0 0 0 3 21 1 0 0 0 0 4 16 1 0 0 0 0 4 52 1 0 0 0 0 5 18 1 0 0 0 0 5 53 1 0 0 0 0 6 20 1 0 0 0 0 6 57 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 22 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 21 1 0 0 0 0 20 40 1 0 0 0 0 21 42 1 0 0 0 0 22 25 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 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 M END > DB01190 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KDLRVYVGXIQJDK-AWPVFWJPSA-N/SDF?record_type=3d > [H][C@@](NC(=O)[C@@H]1C[C@@H](CCC)CN1C)([C@H](C)Cl)[C@@]1([H])O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O > InChI=1S/C18H33ClN2O5S/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(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9-,10+,11-,12+,13-,14+,15+,16+,18+/m0/s1 > KDLRVYVGXIQJDK-AWPVFWJPSA-N > C18H33ClN2O5S > 424.98 > 424.179871 > 6 > 60 > 1.0013564788548301 > 44.816030062295575 > 1 > 4 > 0 > 1 > (2S,4R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide > 1.76 > 1.0377376403333325 > -2.14 > 0 > 1 > 2 > 1 > 13.078517579630162 > 12.412864458097758 > 7.551882356072365 > 102.26 > 105.71729999999998 > 7 > 1 > 3.10e+00 g/l > cleocin T gel > 0 $$$$