446912 -OEChem-10051720343D 80 82 0 1 0 0 0 0 0999 V2000 0.4803 -1.8268 -3.1665 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6746 0.9611 1.1731 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7718 -1.0988 1.3648 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4306 -1.0206 0.9513 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8819 1.6550 -1.0294 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3396 -1.4762 -0.8887 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5557 0.1238 2.5102 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4764 1.5643 -1.3653 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2535 0.4749 -2.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7461 -0.9405 -2.0774 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0670 2.9614 -1.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1066 -1.5321 -0.7982 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0801 4.0237 -0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5455 -2.9682 -0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4409 5.3725 -1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6488 3.6342 0.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0204 -3.1340 -0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3636 1.3404 0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1536 -1.2630 0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5103 -2.9906 1.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8937 -3.4309 -1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8269 1.5108 0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6168 -1.2524 -0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8737 -3.1441 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2571 -3.5842 -0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7472 -3.4408 0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5002 0.7419 1.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 2.4396 -0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8741 0.9018 1.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9014 2.5997 -0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6240 -0.3703 0.7427 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5747 1.8307 0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7773 -1.1023 0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6815 1.0214 0.8146 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9881 -0.4425 0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8923 1.6812 0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7360 -2.5926 0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4576 1.8228 1.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0458 0.9493 0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0720 1.2313 -0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7586 0.7791 -3.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8115 0.4415 -2.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8341 -0.9078 -1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1276 2.8660 -1.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4461 3.3212 -2.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3962 -0.9056 0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1434 4.1532 -0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0094 -3.3230 0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2469 -3.6557 -1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5142 1.9150 -1.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7733 -1.6732 -1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0989 5.6875 -2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3045 6.1502 -0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5074 5.3209 -1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2163 2.7470 1.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5895 4.4427 1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7082 3.4351 0.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4734 -1.8013 -3.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8404 -2.7551 1.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5265 -3.5518 -2.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7642 -0.4827 -0.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8687 -2.2295 -0.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2558 -3.0294 2.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9371 -3.8160 -1.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8089 -3.5587 0.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9598 0.0157 1.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0372 3.0808 -1.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4460 3.3280 -0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6452 1.9658 0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0494 -0.5544 3.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5521 0.2382 2.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8948 -0.9987 0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9534 2.7652 0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3039 -2.9064 -0.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1450 -3.0160 1.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7387 -3.0271 0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9256 1.4119 1.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7869 1.8284 0.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7033 2.8627 1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9884 1.4631 0.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 58 1 0 0 0 0 2 18 2 0 0 0 0 3 19 2 0 0 0 0 4 23 1 0 0 0 0 4 31 1 0 0 0 0 5 8 1 0 0 0 0 5 18 1 0 0 0 0 5 50 1 0 0 0 0 6 12 1 0 0 0 0 6 19 1 0 0 0 0 6 51 1 0 0 0 0 7 29 1 0 0 0 0 7 70 1 0 0 0 0 7 71 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 12 1 0 0 0 0 10 43 1 0 0 0 0 11 13 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 14 1 0 0 0 0 12 46 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 47 1 0 0 0 0 14 17 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 59 1 0 0 0 0 21 25 2 0 0 0 0 21 60 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 26 2 0 0 0 0 24 63 1 0 0 0 0 25 26 1 0 0 0 0 25 64 1 0 0 0 0 26 65 1 0 0 0 0 27 29 1 0 0 0 0 27 66 1 0 0 0 0 28 30 2 0 0 0 0 28 67 1 0 0 0 0 29 32 2 0 0 0 0 30 32 1 0 0 0 0 30 68 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 32 69 1 0 0 0 0 33 35 1 0 0 0 0 33 37 1 0 0 0 0 34 36 2 0 0 0 0 34 38 1 0 0 0 0 35 39 2 0 0 0 0 35 72 1 0 0 0 0 36 39 1 0 0 0 0 36 73 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 37 76 1 0 0 0 0 38 77 1 0 0 0 0 38 78 1 0 0 0 0 38 79 1 0 0 0 0 39 80 1 0 0 0 0 M END > DB04373 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WQUBEIMCFHCJCO-AWCRTANDSA-N/SDF?record_type=3d > CC(C)C[C@@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)NC(=O)C1=CC=CC(N)=C1 > InChI=1S/C32H41N3O4/c1-21(2)16-27(34-32(38)25-14-9-15-26(33)18-25)19-29(36)28(17-24-12-6-5-7-13-24)35-30(37)20-39-31-22(3)10-8-11-23(31)4/h5-15,18,21,27-29,36H,16-17,19-20,33H2,1-4H3,(H,34,38)(H,35,37)/t27-,28-,29-/m0/s1 > WQUBEIMCFHCJCO-AWCRTANDSA-N > C32H41N3O4 > 531.6856 > 531.309706815 > 5 > 80 > 0.00018365608656427577 > 59.66125753334062 > 0 > 4 > 0 > 0 > N-[(2S,3S,5S)-5-[(3-aminophenyl)formamido]-3-hydroxy-7-methyl-1-phenyloctan-2-yl]-2-(2,6-dimethylphenoxy)acetamide > 4.14 > 4.957456738333332 > -6.15 > 1 > 0 > 3 > 0 > 14.479767964457634 > 13.50149348983 > 3.264951611906291 > 113.67999999999999 > 156.12969999999993 > 13 > 0 > 3.77e-04 g/l > tetrahydrofolic acid > 0 $$$$