444974 -OEChem-01102010483D 87 92 0 1 0 0 0 0 0999 V2000 0.9078 0.9419 2.2382 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5902 -1.8832 -2.5553 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9649 -0.8455 -0.8552 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1680 1.4833 -1.1229 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1895 -2.3222 -2.3722 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4610 -2.4266 0.7960 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7129 1.6330 -3.8047 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9657 -0.6720 1.0553 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3039 0.4467 -1.8992 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2658 -1.1993 2.1910 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7246 0.5097 -2.0871 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4114 -0.1175 3.0611 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3008 -0.6848 -2.8790 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6023 -0.8068 3.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7629 -0.8376 -2.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9044 -2.0738 1.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5196 0.4316 -0.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9605 -1.8542 2.7388 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6816 -0.3271 -1.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9084 -0.9556 -2.0923 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5737 -0.5763 -0.7592 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3935 -0.6814 -2.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0398 0.7896 -2.3625 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0171 -1.3356 0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4040 1.0210 -2.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0058 -3.0355 0.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2671 1.0373 0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 -2.5837 2.6553 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6063 -0.4997 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1919 -3.7664 0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1879 0.8574 1.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2488 -3.5420 1.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3488 0.0943 1.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7146 -0.0546 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3543 2.8754 -1.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1710 -0.3832 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4826 3.5528 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9572 0.3272 -0.9984 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7390 -1.3993 0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7385 3.7024 0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6540 4.0324 0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3111 0.0218 -1.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0930 -1.7048 0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8580 4.3319 1.8333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5346 4.6617 1.8963 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8790 -0.9942 -0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7215 4.8114 2.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9546 -1.7927 2.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9892 1.4469 -2.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2876 0.3291 3.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2133 -0.5392 -3.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2922 -1.2939 4.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4366 -0.1228 3.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1070 -1.8753 -2.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4287 -0.1913 -3.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6352 0.2035 0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9544 -0.0371 -1.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3981 -0.3900 -2.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4336 0.4997 -0.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0326 -1.2682 -2.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0901 -1.0806 -1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7017 1.2114 -3.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1915 -3.2335 0.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3795 1.6412 0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9491 -2.4186 3.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5097 -1.0798 -0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3365 1.5890 2.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9943 -2.6071 -3.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2961 -4.5217 -0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0071 1.3175 2.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1620 -4.1240 1.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0560 -0.0296 2.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8082 -2.5300 -3.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5548 1.0119 -0.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3946 -0.2425 1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2616 3.0508 -1.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4872 3.3106 -1.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5258 1.1195 -1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1361 -1.9614 1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6309 3.3292 0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6383 3.9178 0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9230 0.5744 -1.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5351 -2.4964 1.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8357 4.4470 2.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4198 5.0332 2.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9331 -1.2324 -0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8143 5.3004 3.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 67 1 0 0 0 0 2 13 1 0 0 0 0 2 68 1 0 0 0 0 3 21 1 0 0 0 0 3 34 1 0 0 0 0 4 23 1 0 0 0 0 4 35 1 0 0 0 0 5 20 1 0 0 0 0 5 73 1 0 0 0 0 6 24 2 0 0 0 0 7 25 2 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 8 56 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 9 57 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 48 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 11 49 1 0 0 0 0 12 14 1 0 0 0 0 12 50 1 0 0 0 0 13 15 1 0 0 0 0 13 51 1 0 0 0 0 14 18 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 19 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 18 1 0 0 0 0 16 26 2 0 0 0 0 17 19 1 0 0 0 0 17 27 2 0 0 0 0 18 28 2 0 0 0 0 19 29 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 58 1 0 0 0 0 21 24 1 0 0 0 0 21 59 1 0 0 0 0 22 23 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 25 1 0 0 0 0 23 62 1 0 0 0 0 26 30 1 0 0 0 0 26 63 1 0 0 0 0 27 31 1 0 0 0 0 27 64 1 0 0 0 0 28 32 1 0 0 0 0 28 65 1 0 0 0 0 29 33 1 0 0 0 0 29 66 1 0 0 0 0 30 32 2 0 0 0 0 30 69 1 0 0 0 0 31 33 2 0 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 33 72 1 0 0 0 0 34 36 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 35 37 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 36 38 2 0 0 0 0 36 39 1 0 0 0 0 37 40 2 0 0 0 0 37 41 1 0 0 0 0 38 42 1 0 0 0 0 38 78 1 0 0 0 0 39 43 2 0 0 0 0 39 79 1 0 0 0 0 40 44 1 0 0 0 0 40 80 1 0 0 0 0 41 45 2 0 0 0 0 41 81 1 0 0 0 0 42 46 2 0 0 0 0 42 82 1 0 0 0 0 43 46 1 0 0 0 0 43 83 1 0 0 0 0 44 47 2 0 0 0 0 44 84 1 0 0 0 0 45 47 1 0 0 0 0 45 85 1 0 0 0 0 46 86 1 0 0 0 0 47 87 1 0 0 0 0 M END > DB04190 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AHAVBKNGKPWROK-UMFPTGFGSA-N/SDF?record_type=3d > O[C@H](C[C@@H](OCC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12)[C@@H](OCC1=CC=CC=C1)C(=O)N[C@@H]1[C@H](O)CC2=CC=CC=C12 > InChI=1S/C38H40N2O7/c41-30-19-26-15-7-9-17-28(26)34(30)39-37(44)33(46-22-24-11-3-1-4-12-24)21-32(43)36(47-23-25-13-5-2-6-14-25)38(45)40-35-29-18-10-8-16-27(29)20-31(35)42/h1-18,30-36,41-43H,19-23H2,(H,39,44)(H,40,45)/t30-,31-,32-,33-,34+,35+,36-/m1/s1 > AHAVBKNGKPWROK-UMFPTGFGSA-N > C38H40N2O7 > 636.7334 > 636.283551644 > 7 > 87 > -1.6022183082816252e-05 > 68.9221556517465 > 0 > 5 > 0 > 0 > (2R,3R,5R)-2,5-bis(benzyloxy)-3-hydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]hexanediamide > 2.89 > 3.5570785576666664 > -4.98 > 1 > 0 > 6 > 0 > 12.535437622831633 > 11.989520695795749 > -3.074526046349666 > 137.35000000000002 > 176.31649999999996 > 13 > 0 > 6.62e-03 g/l > (2S)-2-[(4-{2-[(6S)-2-amino-4-oxo-1H,5H,6H,7H,8H-pyrido[2,3-d]pyrimidin-6-yl]ethyl}phenyl)formamido]pentanedioic acid > 0 $$$$