28693 -OEChem-12281913243D 59 63 0 1 0 0 0 0 0999 V2000 4.0241 0.7490 -0.2138 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2836 2.7281 0.6861 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3743 2.9890 0.4312 N 0 0 1 0 0 0 0 0 0 0 0 0 -5.8362 -1.9330 0.2022 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1428 1.6807 -1.0440 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8828 0.5340 0.1783 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9709 1.6873 0.0416 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6470 0.8714 -0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1096 2.2584 -0.3073 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2861 1.3647 0.8505 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2153 3.3137 -0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4803 -0.8245 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8522 -0.9827 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7641 -0.0144 0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0768 2.6223 -1.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5206 -2.1734 -0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3330 4.0963 0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7964 -1.9654 -0.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9936 -0.6265 0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8534 -3.3077 -0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4734 -3.1757 -0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9093 -2.9012 0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1636 1.8058 -0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1300 0.7559 0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9699 -0.4640 0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6958 -1.6367 1.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0145 -0.4108 -0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4764 -2.7707 0.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7951 -1.5450 -0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5259 -2.7250 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5734 0.4866 1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2629 1.7380 -1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1323 0.1207 -0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9003 0.8273 -1.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2355 2.2304 0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0801 2.0733 0.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0922 1.4492 1.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 4.2776 -0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5264 3.4259 -1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4479 3.6227 -0.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7899 2.6239 -2.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8397 5.0502 0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1119 3.9903 1.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8064 4.1780 -0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7247 -1.9366 -0.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9612 -0.2500 0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3631 -4.2487 -0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9107 -4.0394 -1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1578 0.8679 -1.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8454 -2.4357 0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9981 -3.2430 -0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6644 -3.7343 0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7593 0.7633 1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7276 1.6636 0.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8793 -1.6841 1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2315 0.5024 -1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2665 -3.6897 1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6120 -1.5097 -1.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1334 -3.6081 -0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 23 2 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 3 17 1 0 0 0 0 4 16 1 0 0 0 0 4 19 1 0 0 0 0 4 22 1 0 0 0 0 5 15 1 0 0 0 0 5 23 1 0 0 0 0 5 49 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 31 1 0 0 0 0 7 10 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 35 1 0 0 0 0 10 14 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 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 19 2 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 20 2 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 21 2 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 55 1 0 0 0 0 27 29 2 0 0 0 0 27 56 1 0 0 0 0 28 30 2 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 M END > DB13520 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WZHJKEUHNJHDLS-QTGUNEKASA-N/SDF?record_type=3d > [H][C@@]12CC3=CN(C)C4=CC=CC(=C34)[C@@]1([H])C[C@@H](CNC(=O)OCC1=CC=CC=C1)CN2C > InChI=1S/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29)/t18-,21+,23+/m0/s1 > WZHJKEUHNJHDLS-QTGUNEKASA-N > C25H29N3O2 > 403.526 > 403.225977186 > 2 > 59 > 0.9430707652599327 > 46.806869609636045 > 1 > 1 > 0 > 1 > benzyl N-{[(2R,4S,7R)-6,11-dimethyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraen-4-yl]methyl}carbamate > 3.9869860276666667 > 0 > 1 > 5 > 1 > 15.691067729238416 > 8.21920891101914 > 46.5 > 119.2987 > 5 > 1 > (2R)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-5-carbamimidamido-2-[2-(methylamino)acetamido]pentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-(3H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}propanoic acid > 0 $$$$