4369343 -OEChem-10051719593D 70 72 0 1 0 0 0 0 0999 V2000 0.8487 -1.1446 -0.3516 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2069 1.5749 -1.4589 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9049 0.9599 0.8783 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9563 1.1326 0.0476 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5725 0.6402 0.1779 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6403 -0.7991 0.0454 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6497 -0.8526 2.0080 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3243 1.2421 0.7340 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2843 2.6060 1.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6575 2.4139 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6268 3.4283 0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8819 -0.0385 -0.9099 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0059 -0.5451 -2.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4713 -0.0817 -0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7661 0.4866 -0.6259 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3945 1.1733 -0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5713 1.7914 -0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5769 -0.6986 -0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3533 1.9711 0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4759 -0.4661 -2.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5675 -2.0233 -2.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1376 0.2618 -3.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3576 0.8357 0.8342 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7751 -0.5304 0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1056 -1.9982 -0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6045 -0.2321 0.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4841 -1.6620 1.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2666 -1.2634 1.7797 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8151 -3.1133 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0044 -2.9452 0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5201 -1.3607 3.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3765 -0.7630 0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4310 0.4207 1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1799 2.5140 2.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2690 3.0665 1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0235 2.6520 -0.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 2.3552 0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0811 4.2807 1.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0555 3.8125 -0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2860 0.9734 -0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4476 0.2933 -1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2793 1.7724 -1.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9141 2.6546 -0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6261 0.3888 1.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8829 2.9305 0.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6618 1.9977 1.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8503 0.5621 -2.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1282 -1.0966 -2.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5857 -0.7981 -3.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8117 -2.4408 -3.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4877 -2.1557 -2.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0779 -2.6572 -1.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4129 1.3221 -3.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2624 -0.0989 -4.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 0.1892 -3.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4066 -1.7785 0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7587 0.8805 1.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1967 0.9838 0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1769 -2.1466 -0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4200 -1.5467 1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2512 -2.2486 1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4395 -4.1119 -0.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5606 -3.8125 1.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9852 -2.0974 3.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4984 -0.3961 3.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4800 -1.6639 2.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1067 -1.5349 2.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0625 0.0721 0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4363 -0.5944 0.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3118 -1.6933 0.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 16 2 0 0 0 0 3 26 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 44 1 0 0 0 0 6 12 1 0 0 0 0 6 26 1 0 0 0 0 6 56 1 0 0 0 0 7 28 1 0 0 0 0 7 32 1 0 0 0 0 7 67 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 41 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 24 1 0 0 0 0 18 25 2 0 0 0 0 19 23 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 27 2 0 0 0 0 25 29 1 0 0 0 0 25 59 1 0 0 0 0 26 28 1 0 0 0 0 27 30 1 0 0 0 0 27 60 1 0 0 0 0 28 31 1 0 0 0 0 28 61 1 0 0 0 0 29 30 2 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 M END > DB02628 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JUJIMRZGUBTJRV-NASSWSRMSA-N/SDF?record_type=3d > [H][C@@](C)(NC)C(=O)N[C@]([H])(C(=O)N1CCC[C@@]1([H])C(=O)N[C@]1([H])CCCC2=C1C=CC=C2)C(C)(C)C > InChI=1S/C25H38N4O3/c1-16(26-5)22(30)28-21(25(2,3)4)24(32)29-15-9-14-20(29)23(31)27-19-13-8-11-17-10-6-7-12-18(17)19/h6-7,10,12,16,19-21,26H,8-9,11,13-15H2,1-5H3,(H,27,31)(H,28,30)/t16-,19+,20-,21+/m0/s1 > JUJIMRZGUBTJRV-NASSWSRMSA-N > C25H38N4O3 > 442.5942 > 442.294391102 > 4 > 70 > 0.9756405902118719 > 49.186889443852955 > 1 > 3 > 0 > 1 > (2S)-1-[(2S)-3,3-dimethyl-2-[(2S)-2-(methylamino)propanamido]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide > 2.26 > 2.4489922089999996 > -4.09 > 1 > 1 > 3 > 1 > 13.752220395987216 > 12.525129310936554 > 8.602681073770505 > 90.54 > 124.46279999999996 > 7 > 1 > 3.62e-02 g/l > biotin > 0 $$$$