49849772 -OEChem-06132012503D 73 77 0 1 0 0 0 0 0999 V2000 -5.6549 -3.0386 -2.9263 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9317 -0.9957 0.2592 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7253 -0.5493 -1.2784 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4406 0.3848 -2.7998 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0359 -2.9324 0.2346 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2783 -3.6236 2.1564 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 -1.9114 2.6407 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3519 -0.7567 0.1278 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0172 0.6251 -1.0844 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1753 1.7119 -0.3158 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9297 0.6098 -1.8676 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2988 -1.3334 0.2355 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3177 1.7592 -1.6100 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7256 -3.0575 -1.0416 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4093 -1.0996 -1.1967 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3825 0.0129 -1.4233 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2442 -1.7470 0.1788 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9655 -0.4677 -1.0706 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7877 -2.1193 0.4253 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5693 -2.5095 1.8511 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0863 2.3938 -0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7438 3.6795 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2487 -0.3210 1.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4119 -2.3518 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2555 -2.5885 0.9103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4528 3.8940 0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2343 -3.5745 0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2375 -1.3932 -0.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2612 0.7755 1.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4140 2.8269 0.7452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0639 -3.8451 1.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6423 4.7310 -0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8626 -2.4649 -1.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3432 1.5742 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2556 1.0024 2.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4196 2.5998 -0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3319 2.0281 1.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3645 -0.4479 -0.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7509 5.1602 1.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3443 5.9973 0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1478 6.2118 0.8593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9111 -4.8495 0.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3468 -1.8538 -1.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 0.8941 -0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6153 -1.0723 0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6052 -1.2242 -1.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4418 -2.9422 -0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8114 0.1316 -0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1648 -0.3817 -3.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7124 -3.5438 -0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2581 0.0820 1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0299 -0.9130 2.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 -1.6511 1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6125 -2.9806 1.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1476 -3.8967 3.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7345 -4.5235 0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8545 -3.1755 -0.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4387 -4.2297 2.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4623 -2.9078 1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5794 4.5866 -0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1064 1.4217 -0.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1793 0.3880 2.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4967 3.2126 -1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5536 2.1910 2.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0618 0.5908 -0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8434 -0.5145 -1.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6786 5.3473 1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0434 6.8164 0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4162 -5.8052 0.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7355 -5.0351 1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3330 -4.4783 -0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0843 7.1977 1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0747 -0.1158 0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 15 1 0 0 0 0 3 48 1 0 0 0 0 4 16 1 0 0 0 0 4 49 1 0 0 0 0 5 17 1 0 0 0 0 5 50 1 0 0 0 0 6 20 1 0 0 0 0 6 55 1 0 0 0 0 7 20 2 0 0 0 0 8 38 1 0 0 0 0 8 73 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 10 21 2 0 0 0 0 11 13 2 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 28 1 0 0 0 0 13 21 1 0 0 0 0 14 24 2 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 17 19 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 21 22 1 0 0 0 0 22 26 1 0 0 0 0 22 32 2 0 0 0 0 23 29 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 25 27 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 30 1 0 0 0 0 26 39 2 0 0 0 0 27 31 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 33 2 0 0 0 0 28 38 1 0 0 0 0 29 34 2 0 0 0 0 29 35 1 0 0 0 0 30 36 2 0 0 0 0 30 37 1 0 0 0 0 31 42 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 40 1 0 0 0 0 32 60 1 0 0 0 0 34 36 1 0 0 0 0 34 61 1 0 0 0 0 35 37 2 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 37 64 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 39 41 1 0 0 0 0 39 67 1 0 0 0 0 40 41 2 0 0 0 0 40 68 1 0 0 0 0 41 72 1 0 0 0 0 42 69 1 0 0 0 0 42 70 1 0 0 0 0 42 71 1 0 0 0 0 M END > DBMET00010 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NGFMQMUIOUSHGR-RTCYWULBSA-N/SDF?record_type=3d > CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN(N=N1)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O > InChI=1S/C28H31ClN6O7/c1-2-3-8-20-30-25(29)19(14-36)34(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)26-31-33-35(32-26)27-23(39)21(37)22(38)24(42-27)28(40)41/h4-7,9-12,21-24,27,36-39H,2-3,8,13-14H2,1H3,(H,40,41)/t21-,22-,23+,24-,27+/m0/s1 > NGFMQMUIOUSHGR-RTCYWULBSA-N > C28H31ClN6O7 > 599.035 > 598.194275083 > 11 > 73 > 1.012213052742196 > 61.13809948798452 > 0 > 5 > 0 > 0 > (2S,3S,4S,5R,6R)-6-[5-(4'-{[2-butyl-4-chloro-5-(hydroxymethyl)-1H-imidazol-1-yl]methyl}-[1,1'-biphenyl]-2-yl)-2H-1,2,3,4-tetrazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid > 2.90 > 2.2314585860898797 > -3.97 > 1 > -1 > 5 > -1 > 12.310487895434376 > 3.280823197429982 > 3.9868364489313173 > 188.86999999999995 > 174.59509999999992 > 10 > 0 > 6.35e-02 g/l > (2S,3S,4S,5R,6R)-6-[5-(4'-{[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl}-[1,1'-biphenyl]-2-yl)-1,2,3,4-tetrazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid > 0 $$$$