53307207 -OEChem-10051722393D 64 67 0 1 0 0 0 0 0999 V2000 4.9212 3.2667 0.3646 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2769 -1.1314 -0.0903 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2881 0.3741 1.2386 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1660 -1.7416 0.9389 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8748 -2.9111 1.6676 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0084 1.6850 1.8623 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4919 2.2180 -0.2771 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8786 2.3952 1.7338 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5339 2.7335 0.4836 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7635 -1.5807 -0.7247 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7813 -3.1141 -0.5865 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4018 -1.1034 -1.6128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5860 -3.6634 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7854 -0.8943 0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7625 -1.7208 -1.2802 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9139 -3.5555 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6855 -3.2380 -1.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8657 -1.4496 1.5857 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2421 -0.9883 1.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4545 -0.4418 -0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5533 0.9525 0.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6382 1.2044 -0.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5385 0.9134 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5856 -1.1244 -0.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4435 2.0301 -1.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0168 1.8021 -0.9537 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7537 1.5862 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8007 -0.4517 -0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3564 1.5987 0.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8849 0.9036 -0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3402 3.4449 -0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2483 2.0016 -2.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6906 -1.2831 -1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9985 -3.5388 -1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4613 -0.0099 -1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1562 -1.3726 -2.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8391 -3.3278 0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5482 -4.7590 -0.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1787 -1.0292 1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9072 0.1848 0.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4233 -1.5039 -2.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8464 -4.6392 0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8755 -3.3931 -0.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4937 -3.6960 -2.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6409 -3.6330 -0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6791 -1.0745 2.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6564 -3.2317 2.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3806 0.3205 1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6361 1.8920 1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5673 0.2273 -1.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5451 -2.1821 -0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5083 1.5024 -0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4912 2.0838 -2.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1614 2.7571 -0.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7965 1.1272 -0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6821 -0.9837 -1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8400 1.4120 -0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4735 3.9513 -1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2261 4.0384 -0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2058 3.4445 0.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0700 1.0744 -2.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2835 2.3093 -2.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5989 2.7817 -2.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3166 2.6598 2.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 15 1 0 0 0 0 2 20 1 0 0 0 0 3 19 1 0 0 0 0 3 21 1 0 0 0 0 4 19 2 0 0 0 0 5 16 1 0 0 0 0 5 18 1 0 0 0 0 5 47 1 0 0 0 0 6 8 1 0 0 0 0 6 29 2 0 0 0 0 7 9 2 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 64 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 17 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 22 50 1 0 0 0 0 23 27 1 0 0 0 0 23 29 1 0 0 0 0 24 28 2 0 0 0 0 24 51 1 0 0 0 0 25 31 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 32 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 30 2 0 0 0 0 28 30 1 0 0 0 0 28 56 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 M END > DB12049 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HPBRMCFZIGUGTK-ZMMAXQRCSA-N/SDF?record_type=3d > CCC(CC)COC(=O)[C@@H]1C[C@H]2C[C@H](CC[C@H]2CN1)OC1=CC=CC(Cl)=C1C1=NN=NN1 > InChI=1S/C23H32ClN5O3/c1-3-14(4-2)13-31-23(30)19-11-16-10-17(9-8-15(16)12-25-19)32-20-7-5-6-18(24)21(20)22-26-28-29-27-22/h5-7,14-17,19,25H,3-4,8-13H2,1-2H3,(H,26,27,28,29)/t15-,16+,17-,19-/m0/s1 > HPBRMCFZIGUGTK-ZMMAXQRCSA-N > C23H32ClN5O3 > 461.99 > 461.2193676 > 6 > 64 > 49.25039070438706 > 1 > 2 > 0 > 0 > 2-ethylbutyl (3S,4aS,6S,8aR)-6-[3-chloro-2-(1H-1,2,3,4-tetrazol-5-yl)phenoxy]-decahydroisoquinoline-3-carboxylate > 4.24 > 2.7877045256770256 > -4.71 > 1 > 4 > 0 > 3.928583098217332 > 6.7292147959728315 > 102.02000000000001 > 134.89700000000002 > 9 > 1 > 8.95e-03 g/l > 2-ethylbutyl (3S,4aS,6S,8aR)-6-[3-chloro-2-(1H-1,2,3,4-tetrazol-5-yl)phenoxy]-decahydroisoquinoline-3-carboxylate > 0 $$$$