5459370 -OEChem-10051720403D 87 92 0 1 0 0 0 0 0999 V2000 2.0636 0.8526 1.1905 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8344 0.1449 -2.4253 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3094 -3.8773 -0.9518 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8860 -0.4686 0.2279 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2559 -1.2173 1.6622 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6582 0.7533 0.3909 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7795 2.3015 -1.6730 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8580 -0.9313 -0.6048 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4291 -4.4959 1.0804 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0765 0.6557 -1.0713 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4791 2.0084 -0.2856 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0463 -0.8307 -0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4428 -1.1470 -0.0793 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7135 1.2621 -1.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0305 1.2101 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7038 1.0595 -0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7914 1.3110 0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8051 0.1838 0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2852 3.2914 0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0172 1.8682 -2.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5498 -0.1862 -1.0675 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4131 -2.3126 0.8974 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4699 -1.3465 -0.6249 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2435 2.5344 0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7893 0.4670 1.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0018 3.9855 0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3430 -2.6017 -1.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2233 2.8225 1.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9897 1.7960 1.8332 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0612 -3.6214 0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1746 3.6877 0.8378 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0209 4.9257 -0.8866 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8645 -3.8612 -0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6277 -0.9034 0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3662 4.3302 0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2125 5.5683 -1.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3851 5.2705 -0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2004 -4.2278 -1.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0111 -4.6590 -0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7990 -0.3881 1.3171 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8239 1.0167 1.8674 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2099 -0.5532 0.7912 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6825 -5.3924 -0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4933 -5.8236 0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7281 1.7285 0.8809 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8289 -6.1901 0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5440 0.7489 -2.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8063 -1.4752 -1.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2786 -1.0277 0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1386 -1.3500 -0.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8159 0.7501 0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6303 1.5495 -0.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1352 2.7182 -2.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2869 3.0762 1.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1276 3.9808 0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3297 2.0363 -3.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4739 -0.5711 -1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7101 -2.1087 1.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3992 -2.4533 1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1754 -1.6140 0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6666 3.3374 -0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4030 -0.3172 1.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8490 -2.4510 -2.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2859 -2.7641 -1.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3998 3.8527 1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7538 2.0393 2.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2931 -0.6510 -1.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7500 0.4682 -2.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1749 2.9623 1.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1142 5.1701 -1.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2396 -4.2696 2.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1339 -5.4132 0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2791 4.0997 1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2271 6.3009 -2.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3129 5.7709 -0.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8758 -3.6163 -1.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0309 -4.3826 0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5836 -1.1502 2.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2915 1.0192 2.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8428 1.4940 1.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8891 -0.8989 1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2780 -1.2277 -0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1606 2.1092 0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2715 2.5615 1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7225 -5.6779 -0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8289 -6.4443 1.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2044 -7.0967 0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 21 1 0 0 0 0 2 68 1 0 0 0 0 3 30 2 0 0 0 0 4 34 1 0 0 0 0 4 40 1 0 0 0 0 5 34 2 0 0 0 0 6 42 1 0 0 0 0 6 45 1 0 0 0 0 7 11 1 0 0 0 0 7 20 1 0 0 0 0 7 53 1 0 0 0 0 8 23 1 0 0 0 0 8 34 1 0 0 0 0 8 67 1 0 0 0 0 9 30 1 0 0 0 0 9 71 1 0 0 0 0 9 72 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 47 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 18 1 0 0 0 0 13 22 1 0 0 0 0 13 50 1 0 0 0 0 14 17 1 0 0 0 0 14 20 2 0 0 0 0 15 18 1 0 0 0 0 15 24 2 0 0 0 0 16 21 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 18 25 2 0 0 0 0 19 26 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 21 23 1 0 0 0 0 21 57 1 0 0 0 0 22 30 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 27 1 0 0 0 0 23 60 1 0 0 0 0 24 28 1 0 0 0 0 24 61 1 0 0 0 0 25 29 1 0 0 0 0 25 62 1 0 0 0 0 26 31 2 0 0 0 0 26 32 1 0 0 0 0 27 33 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 29 2 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 31 35 1 0 0 0 0 31 69 1 0 0 0 0 32 36 2 0 0 0 0 32 70 1 0 0 0 0 33 38 2 0 0 0 0 33 39 1 0 0 0 0 35 37 2 0 0 0 0 35 73 1 0 0 0 0 36 37 1 0 0 0 0 36 74 1 0 0 0 0 37 75 1 0 0 0 0 38 43 1 0 0 0 0 38 76 1 0 0 0 0 39 44 2 0 0 0 0 39 77 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 78 1 0 0 0 0 41 45 1 0 0 0 0 41 79 1 0 0 0 0 41 80 1 0 0 0 0 42 81 1 0 0 0 0 42 82 1 0 0 0 0 43 46 2 0 0 0 0 43 85 1 0 0 0 0 44 46 1 0 0 0 0 44 86 1 0 0 0 0 45 83 1 0 0 0 0 45 84 1 0 0 0 0 46 87 1 0 0 0 0 M END > DB04708 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SYNSHNDQFWMLJW-YZGRCXSVSA-N/SDF?record_type=3d > NC(=O)C[C@H]1C[C@@H](C2=CN[C@](C[C@H](O)[C@H](CC3=CC=CC=C3)NC(=O)O[C@H]3CCOC3)(CC3=CC=CC=C3)C2=O)C2=CC=CC=C12 > InChI=1S/C37H41N3O6/c38-34(42)19-26-18-30(29-14-8-7-13-28(26)29)31-22-39-37(35(31)43,20-25-11-5-2-6-12-25)21-33(41)32(17-24-9-3-1-4-10-24)40-36(44)46-27-15-16-45-23-27/h1-14,22,26-27,30,32-33,39,41H,15-21,23H2,(H2,38,42)(H,40,44)/t26-,27+,30-,32+,33+,37+/m1/s1 > SYNSHNDQFWMLJW-YZGRCXSVSA-N > C37H41N3O6 > 623.7379 > 623.299536059 > 6 > 87 > -1.4015804975132105e-07 > 67.07051143612647 > 0 > 4 > 0 > 0 > (3S)-oxolan-3-yl N-[(2S,3S)-4-[(2S)-2-benzyl-4-[(1R,3R)-3-(carbamoylmethyl)-2,3-dihydro-1H-inden-1-yl]-3-oxo-2,3-dihydro-1H-pyrrol-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate > 2.53 > 4.029884960666665 > -5.93 > 1 > 0 > 6 > 0 > 14.568085961651663 > 13.936653003387688 > -1.499047997463916 > 139.98000000000002 > 173.74169999999992 > 13 > 0 > 7.27e-04 g/l > biotin > 0 $$$$