444461 -OEChem-01202013453D 62 64 0 1 0 0 0 0 0999 V2000 0.0397 -0.1095 0.1083 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2236 1.4573 -2.8833 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7615 -3.5498 1.4520 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1413 -1.8984 -1.4770 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6615 0.7869 -1.3995 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4140 2.1924 0.2128 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5721 -2.6306 0.5583 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6212 -4.5430 1.1826 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5780 -1.9845 0.2395 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4940 -3.8254 -0.4793 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8603 2.3145 1.2429 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7193 1.1629 -1.0254 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9920 0.6503 -1.7234 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9792 2.4532 -0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2105 0.6884 -0.8276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2492 2.7023 0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3305 1.6978 0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6951 -1.1827 -1.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0616 3.3887 -0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4480 -2.3820 -0.5615 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2245 -0.2672 -1.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4282 3.9199 0.9869 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4819 1.6847 0.9637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1436 4.5793 0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3883 4.8457 1.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3565 -0.2485 -0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4828 0.7240 0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5605 -3.3125 0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8390 -1.3540 0.7768 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8442 -1.7738 -0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4315 -0.0551 1.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2477 1.1129 0.5000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4854 -4.7111 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5450 1.4433 -0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6669 -3.9764 0.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0412 1.3751 -1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8536 -0.3691 -2.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3957 -0.5814 -1.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0830 -1.5335 -1.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0389 3.1906 -0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8322 -2.9780 -1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1325 -1.0328 -1.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3856 4.1840 1.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6239 2.4149 1.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4598 1.3465 -3.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6643 5.2978 0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5558 5.7774 1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1353 -0.9928 -0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3613 0.7379 1.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4315 -1.8712 1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9056 -2.1617 1.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8300 -1.2649 0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2118 0.1893 2.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5086 -0.2047 2.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4667 0.9094 -0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5778 -3.5942 -1.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0263 -5.3117 0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8389 -5.3577 -0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9893 2.1398 1.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6621 3.0712 0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5076 0.9938 -1.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3426 -2.1787 0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 18 1 0 0 0 0 2 13 1 0 0 0 0 2 45 1 0 0 0 0 3 28 2 0 0 0 0 4 30 2 0 0 0 0 5 34 1 0 0 0 0 5 61 1 0 0 0 0 6 34 2 0 0 0 0 7 35 1 0 0 0 0 7 62 1 0 0 0 0 8 35 2 0 0 0 0 9 20 1 0 0 0 0 9 30 1 0 0 0 0 9 50 1 0 0 0 0 10 28 1 0 0 0 0 10 33 1 0 0 0 0 10 56 1 0 0 0 0 11 32 1 0 0 0 0 11 59 1 0 0 0 0 11 60 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 19 2 0 0 0 0 15 17 1 0 0 0 0 15 21 2 0 0 0 0 16 17 1 0 0 0 0 16 22 2 0 0 0 0 17 23 2 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 24 1 0 0 0 0 19 40 1 0 0 0 0 20 28 1 0 0 0 0 20 41 1 0 0 0 0 21 26 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 27 1 0 0 0 0 23 44 1 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 34 1 0 0 0 0 32 55 1 0 0 0 0 33 35 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 M END > DB04187 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JNNIZILNBMPOAC-GPHNJDIKSA-N/SDF?record_type=3d > [H]N([H])[C@@H](CCC(=O)N([H])[C@@H](CS[C@]1([H])[C@@H](O)C2=CC=CC=C2C2=CC=CC=C12)C(=O)N([H])CC(O)=O)C(O)=O > InChI=1S/C24H27N3O7S/c25-17(24(33)34)9-10-19(28)27-18(23(32)26-11-20(29)30)12-35-22-16-8-4-2-6-14(16)13-5-1-3-7-15(13)21(22)31/h1-8,17-18,21-22,31H,9-12,25H2,(H,26,32)(H,27,28)(H,29,30)(H,33,34)/t17-,18-,21-,22-/m0/s1 > JNNIZILNBMPOAC-GPHNJDIKSA-N > C24H27N3O7S > 501.552 > 501.156970923 > 8 > 62 > -1.0044718188310553 > 50.086903598672485 > 0 > 6 > 0 > 0 > (2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-{[(9S,10S)-10-hydroxy-9,10-dihydrophenanthren-9-yl]sulfanyl}ethyl]carbamoyl}butanoic acid > -1.31 > -2.249934472363233 > -4.21 > 1 > -1 > 3 > -1 > 3.588410475837236 > 1.8012398056232084 > 9.311645015204263 > 179.05 > 127.87740000000001 > 11 > 0 > 3.10e-02 g/l > {[(2-amino-4-oxo-7,8-dihydro-1H-pteridin-6-yl)methoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)phosphinic acid > 0 $$$$