25254071 -OEChem-12281912483D 65 69 0 1 0 0 0 0 0999 V2000 -0.1670 -1.8284 1.0680 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1797 -5.4589 -0.8634 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0779 1.2180 0.1326 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5787 -0.4933 -1.7768 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3144 0.2969 1.3047 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7921 0.8379 -0.0281 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6399 -2.7965 -0.1425 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0856 1.2992 0.5886 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4351 -0.5616 -0.1692 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0376 3.8273 -0.8878 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6342 2.0825 -0.4256 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3426 4.2212 -1.0811 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5331 0.5730 2.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6483 -0.3883 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5023 1.4374 1.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6055 0.4537 -0.7983 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3760 -0.5022 2.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9710 -0.4027 1.5593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1876 0.7171 1.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1060 0.7842 -0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2472 -0.9613 0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0970 0.4055 0.8593 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4449 -1.4338 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0043 -3.3317 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7611 -3.5026 -1.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3199 0.1455 -1.8402 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9511 -4.8412 0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8278 -5.0033 -0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6265 2.0927 1.7401 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1982 0.7383 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2957 1.1847 -2.9371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2765 1.6444 -0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0527 2.9522 -0.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6003 1.2610 -0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2860 3.3332 -0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0272 -0.3646 2.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2812 1.1108 3.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7463 -0.5643 -0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1073 -1.3657 0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4247 1.5876 1.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0697 2.4277 1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1133 1.3896 -1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8283 -0.0745 -1.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7125 -1.5441 2.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3340 -0.1210 3.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5443 -2.8780 0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5472 -3.1012 -0.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1270 -3.3006 -2.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7199 -3.1792 -1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6116 -0.6549 -2.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9619 -5.2594 0.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5236 -5.0960 1.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3859 -5.2601 0.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2688 -5.5412 -1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2517 2.5036 0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2007 2.1082 2.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2257 2.7661 1.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0606 1.9517 -2.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5198 0.7252 -3.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3239 1.6836 -3.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5119 -1.2212 -1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0532 3.3657 -0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9001 0.2595 0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1314 5.1710 -1.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2975 3.8967 -1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 21 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 3 20 2 0 0 0 0 4 26 1 0 0 0 0 4 61 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 20 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 22 1 0 0 0 0 8 30 2 0 0 0 0 9 23 2 0 0 0 0 9 30 1 0 0 0 0 10 33 2 0 0 0 0 10 35 1 0 0 0 0 11 34 1 0 0 0 0 11 35 2 0 0 0 0 12 35 1 0 0 0 0 12 64 1 0 0 0 0 12 65 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 19 2 0 0 0 0 19 22 1 0 0 0 0 19 29 1 0 0 0 0 20 26 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 24 27 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 28 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 31 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 32 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 M END > DB12180 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YOVVNQKCSKSHKT-HNNXBMFYSA-N/SDF?record_type=3d > C[C@H](O)C(=O)N1CCN(CC2=C(C)C3=NC(=NC(N4CCOCC4)=C3S2)C2=CN=C(N)N=C2)CC1 > InChI=1S/C23H30N8O3S/c1-14-17(13-29-3-5-31(6-4-29)22(33)15(2)32)35-19-18(14)27-20(16-11-25-23(24)26-12-16)28-21(19)30-7-9-34-10-8-30/h11-12,15,32H,3-10,13H2,1-2H3,(H2,24,25,26)/t15-/m0/s1 > YOVVNQKCSKSHKT-HNNXBMFYSA-N > C23H30N8O3S > 498.601 > 498.216157556 > 10 > 65 > 0.36809442638715933 > 53.980495273896125 > 1 > 2 > 0 > 0 > (2S)-1-(4-{[2-(2-aminopyrimidin-5-yl)-7-methyl-4-(morpholin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl}piperazin-1-yl)-2-hydroxypropan-1-one > 1.521232220666667 > 0 > 1 > 5 > 0 > 15.814023120445619 > 13.47243844468973 > 6.76499090747666 > 133.82999999999998 > 146.11419999999998 > 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 $$$$