36294 -OEChem-10051719213D 69 71 0 1 0 0 0 0 0999 V2000 -1.2780 0.8560 0.4184 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3281 0.2231 -0.5590 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0859 3.4021 -1.8079 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5805 0.5749 -0.0639 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4581 -0.6662 -1.0818 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6948 -0.0750 2.9969 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1878 -3.0625 -0.4942 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1270 -3.4409 1.3095 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3429 0.4205 -2.6781 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3178 4.3683 1.0215 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4682 3.6946 -0.0203 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0806 -1.8346 -2.1171 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7581 -2.7574 2.3582 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6353 -0.0434 0.5943 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9413 2.1904 0.0321 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4012 1.6212 -0.8467 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0113 2.1218 -1.1918 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3252 2.9211 1.2404 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0418 2.3457 0.3527 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0834 2.3833 1.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5997 0.7908 0.9511 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0923 -0.5365 -1.4931 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6930 -0.3100 2.0099 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4766 -1.9276 -1.6992 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5221 -1.6955 1.3730 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5029 -1.8579 0.1998 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4114 -0.6632 -0.7631 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5942 -2.7610 -0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0495 -2.7955 0.0445 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6207 -1.3769 0.1508 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4884 -0.7139 -1.8438 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1122 -1.3959 0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8522 2.7177 -0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0522 1.8062 -1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4597 1.4385 -1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9378 2.7391 2.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9360 1.7920 0.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5309 2.9612 2.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9810 1.3606 1.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8535 1.7363 1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0978 -0.0502 -2.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6761 -0.2597 2.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0432 -2.4419 -2.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4894 -1.8182 1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5276 -1.9424 0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4381 -0.6444 -1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2358 -3.7849 -0.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9609 -2.3515 0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2733 4.7026 0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0529 4.8382 1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1618 3.6426 -0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9288 4.1405 0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6392 -3.3780 -0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1064 -0.8313 0.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6235 3.3032 -2.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4885 -0.6751 -1.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3987 -1.6171 -2.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6629 -1.9055 -0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3005 -1.9338 1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2862 -2.7668 -2.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0172 -1.3174 -2.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5944 -3.6656 1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0840 -2.6720 3.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8657 0.7995 3.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2861 -2.9773 -0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7573 -4.3343 1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6445 -0.0800 0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4812 0.4643 -0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0385 0.3697 -3.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 21 1 0 0 0 0 2 16 1 0 0 0 0 2 22 1 0 0 0 0 3 17 1 0 0 0 0 3 55 1 0 0 0 0 4 21 1 0 0 0 0 4 27 1 0 0 0 0 5 22 1 0 0 0 0 5 30 1 0 0 0 0 6 23 1 0 0 0 0 6 64 1 0 0 0 0 7 26 1 0 0 0 0 7 65 1 0 0 0 0 8 29 1 0 0 0 0 8 66 1 0 0 0 0 9 31 1 0 0 0 0 9 69 1 0 0 0 0 10 18 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 19 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 12 24 1 0 0 0 0 12 60 1 0 0 0 0 12 61 1 0 0 0 0 13 25 1 0 0 0 0 13 62 1 0 0 0 0 13 63 1 0 0 0 0 14 32 1 0 0 0 0 14 67 1 0 0 0 0 14 68 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 23 1 0 0 0 0 21 40 1 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 23 25 1 0 0 0 0 23 42 1 0 0 0 0 24 28 1 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 31 1 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 32 1 0 0 0 0 30 54 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 M END > DB00684 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NLVFBUXFDBBNBW-PBSUHMDJSA-N/SDF?record_type=3d > NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O > InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1 > NLVFBUXFDBBNBW-PBSUHMDJSA-N > C18H37N5O9 > 467.5145 > 467.259127807 > 14 > 69 > 4.717860794364885 > 47.1732271472622 > 0 > 10 > 0 > 0 > (2S,3R,4S,5S,6R)-4-amino-2-{[(1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}-6-(hydroxymethyl)oxane-3,5-diol > -2.98 > -6.477500564666668 > -0.94 > 1 > 5 > 3 > 5 > 13.132714123366512 > 12.542335892796645 > 9.65608995475385 > 268.16999999999996 > 106.69489999999998 > 6 > 0 > 5.37e+01 g/l > biotin > 0 $$$$