91810676 -OEChem-04062115493D 73 76 0 1 0 0 0 0 0999 V2000 10.7631 -1.0057 1.3081 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1058 -1.9231 0.4686 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0154 -0.4478 -0.9727 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1251 -2.5547 -2.2435 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3958 -0.1819 -2.4717 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5250 -3.2187 0.5574 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9864 -3.9200 2.6599 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7693 -3.8253 2.1384 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5621 2.4325 2.0333 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2121 -0.5177 0.7583 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3897 0.4100 0.0257 N 0 0 2 0 0 0 0 0 0 0 0 0 5.1926 -1.1088 -1.2779 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3003 0.5286 -0.1711 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0669 1.6143 0.9647 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4741 -1.8939 -1.1572 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1441 -1.3120 -1.6369 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2650 -2.9158 -0.0395 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2827 -0.8556 -0.4591 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3365 -2.3605 1.0330 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9164 -3.4331 1.9848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9625 1.7312 -0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9690 0.3888 -0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6614 2.6774 0.9539 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3672 -0.9940 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7989 4.1269 0.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1055 -1.0239 -0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0427 -0.7198 0.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5307 -1.3559 -1.6684 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6973 4.8162 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0279 4.7739 0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4049 -0.7482 0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8928 -1.3843 -1.9673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8298 -1.0804 -0.9796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8247 6.1525 -0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1555 6.1102 0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0538 6.7994 -0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2750 -0.8367 -0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5993 -0.9839 -1.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7997 -0.7545 -0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4605 -1.7210 0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3358 0.5153 0.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1543 -1.0966 -0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6025 -2.0436 -2.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8702 -3.8518 -0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8001 -0.0413 0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7871 -1.5469 1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5353 -3.2567 -2.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5664 2.1408 -1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0492 1.7158 -0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8707 0.4830 -1.9444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8059 0.6764 -1.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4199 1.1152 0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8843 -2.3982 0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6523 2.5305 1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8745 -1.7627 -0.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5152 -1.2870 0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7313 -4.6276 3.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3217 3.0274 2.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7221 -0.4579 1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8099 -1.5926 -2.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7354 4.3217 -0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9060 4.2574 1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0680 -0.5006 1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2098 -1.6444 -2.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9672 6.6890 -0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1133 6.6132 0.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1533 7.8396 -0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4205 -1.3595 -2.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6500 -1.9902 -1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6168 -0.2659 -1.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2492 -2.7786 0.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8479 2.5319 0.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8604 1.5607 1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 11 1 0 0 0 0 3 18 1 0 0 0 0 4 15 1 0 0 0 0 4 47 1 0 0 0 0 5 16 1 0 0 0 0 5 50 1 0 0 0 0 6 17 1 0 0 0 0 6 53 1 0 0 0 0 7 20 1 0 0 0 0 7 57 1 0 0 0 0 8 20 2 0 0 0 0 9 23 1 0 0 0 0 9 58 1 0 0 0 0 10 37 2 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 33 1 0 0 0 0 12 37 1 0 0 0 0 12 68 1 0 0 0 0 13 39 1 0 0 0 0 13 41 2 0 0 0 0 14 41 1 0 0 0 0 14 72 1 0 0 0 0 14 73 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 24 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 24 26 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 31 1 0 0 0 0 27 59 1 0 0 0 0 28 32 2 0 0 0 0 28 60 1 0 0 0 0 29 34 1 0 0 0 0 29 61 1 0 0 0 0 30 35 2 0 0 0 0 30 62 1 0 0 0 0 31 33 2 0 0 0 0 31 63 1 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 34 36 2 0 0 0 0 34 65 1 0 0 0 0 35 36 1 0 0 0 0 35 66 1 0 0 0 0 36 67 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 69 1 0 0 0 0 38 70 1 0 0 0 0 39 40 2 0 0 0 0 40 71 1 0 0 0 0 M END > DBMET03325 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PPZPAYKGJINYBZ-FBZAMZGSSA-N/SDF?record_type=3d > NC1=NC(CC(=O)NC2=CC=C(CCN(C[C@H](O)C3=CC=CC=C3)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2)=CS1 > InChI=1S/C27H32N4O9S/c28-27-30-18(14-41-27)12-20(33)29-17-8-6-15(7-9-17)10-11-31(13-19(32)16-4-2-1-3-5-16)40-26-23(36)21(34)22(35)24(39-26)25(37)38/h1-9,14,19,21-24,26,32,34-36H,10-13H2,(H2,28,30)(H,29,33)(H,37,38)/t19-,21-,22-,23+,24-,26-/m0/s1 > PPZPAYKGJINYBZ-FBZAMZGSSA-N > C27H32N4O9S > 588.63 > 588.1889998 > 12 > 73 > -0.9962324330124097 > 58.83176116712127 > 0 > 7 > 0 > 0 > (2S,3S,4S,5R,6S)-6-{[(2-{4-[2-(2-amino-1,3-thiazol-4-yl)acetamido]phenyl}ethyl)[(2R)-2-hydroxy-2-phenylethyl]amino]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid > 1.36 > -0.42417169176924274 > -4.04 > 1 > -1 > 4 > -1 > 12.17774779972886 > 3.366862748106764 > 4.551088128622757 > 207.92999999999995 > 147.0075000000001 > 12 > 0 > 5.40e-02 g/l > (2S,3S,4S,5R)-6-{[(2-{4-[2-(2-amino-1,3-thiazol-4-yl)acetamido]phenyl}ethyl)[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid > 0 $$$$