11840913 -OEChem-10051721003D 58 60 0 1 0 0 0 0 0999 V2000 5.0783 -1.3409 -0.7422 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9066 0.0037 -1.5500 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4190 1.6120 -0.4817 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9985 0.1644 1.1989 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0423 0.6432 -0.0430 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7365 -0.2158 -1.1418 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6558 -1.6070 -0.4589 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2821 -1.0635 0.6675 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8589 -1.3099 0.1465 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6198 0.4340 -0.1734 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4334 0.2353 -0.2518 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4329 -0.3479 -0.4892 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0309 0.1476 1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8208 -0.7331 0.9291 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2097 1.5540 -0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9604 2.0250 0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9695 -0.1778 -0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3943 2.4114 0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5677 -1.3898 -1.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8963 -0.7427 0.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8332 -0.8807 -0.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1879 -0.8301 0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0651 -1.3881 1.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5846 0.1884 -0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3755 -0.9147 1.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8951 0.6619 -0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7904 0.1103 0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1563 0.6049 0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7479 2.1458 -0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6208 1.5091 -0.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5196 -0.2354 -1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9221 0.6245 -0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7008 1.0857 1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7267 -0.3414 1.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0186 -0.5545 1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1097 -1.7900 0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2602 1.4882 0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1805 2.0191 -1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5716 2.6379 -0.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2936 2.1088 1.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6655 0.3270 -2.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5775 3.4824 0.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6305 2.1421 1.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3357 -1.0782 -2.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0806 -2.3570 -1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7217 -0.3392 1.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3081 -1.6653 0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6669 -2.3182 0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8770 -0.2806 0.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4946 -1.2821 -0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6292 -2.0573 0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7519 -2.1866 1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9525 0.6654 -1.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0561 -1.3588 1.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1800 1.4613 -1.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8068 2.9311 -1.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9682 2.5836 0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4718 1.3635 -0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 21 2 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 28 2 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 41 1 0 0 0 0 7 19 1 0 0 0 0 7 21 1 0 0 0 0 7 48 1 0 0 0 0 8 20 1 0 0 0 0 8 49 1 0 0 0 0 8 50 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 51 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 10 30 1 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 18 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 52 1 0 0 0 0 24 26 2 0 0 0 0 24 53 1 0 0 0 0 25 27 2 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 M END > DB07328 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/USDCNOQKDUFKRD-IKGGRYGDSA-N/SDF?record_type=3d > [H][C@]1(CNC(=O)NC2=CC=C(C=C2)C(=O)OC)CC[C@]([H])(N1)C(=O)N1CCC[C@@]1([H])CN > InChI=1S/C20H29N5O4/c1-29-19(27)13-4-6-14(7-5-13)24-20(28)22-12-15-8-9-17(23-15)18(26)25-10-2-3-16(25)11-21/h4-7,15-17,23H,2-3,8-12,21H2,1H3,(H2,22,24,28)/t15-,16+,17+/m1/s1 > USDCNOQKDUFKRD-IKGGRYGDSA-N > C20H29N5O4 > 403.4754 > 403.221954441 > 5 > 58 > 1.9823052455525505 > 43.46860365908061 > 1 > 4 > 0 > 1 > methyl 4-[({[(2R,5S)-5-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-2-yl]methyl}carbamoyl)amino]benzoate > 0.24 > 0.20465464266666575 > -3.10 > 1 > 2 > 3 > 2 > 12.786930666750429 > 9.447675303180004 > 125.79 > 109.0618 > 7 > 1 > 3.17e-01 g/l > biotin > 0 $$$$