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-0.8818 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5180 1.6450 0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8357 1.6951 0.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5194 1.6765 1.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1268 1.6246 0.8618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8514 1.6006 -1.9041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5667 2.8223 1.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5219 0.4069 1.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1889 1.6893 2.8277 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0844 0.2067 1.7139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9087 2.8022 1.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8639 0.3868 1.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5573 1.5844 1.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2218 -1.0109 1.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6845 2.6445 1.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0788 -0.9616 -0.3838 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3070 -1.9056 2.9467 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1144 2.1621 1.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6128 -2.3747 1.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1246 0.1537 0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7063 -1.0401 -2.1276 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3824 -1.0122 -1.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6972 -1.3227 -1.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5281 -2.9692 0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5391 0.4622 -2.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6566 -3.8593 1.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3518 -2.6541 -0.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6088 -4.4338 0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3039 -3.2286 -1.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4325 -4.1185 -0.8836 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4236 2.9616 -5.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8282 2.2192 -5.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2703 0.2737 -5.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5350 1.0263 -4.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4577 -0.2730 -2.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8490 -0.0731 -3.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9317 3.5570 -3.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6915 3.3360 -3.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0743 3.7802 0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0033 -0.5362 0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4289 0.2599 0.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9770 0.1350 2.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4040 3.7567 1.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3633 -0.5647 1.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3540 2.9971 0.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6408 3.4661 2.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9428 -1.8979 0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4786 1.8379 2.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7526 2.9693 1.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9808 -1.8987 3.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1116 -0.3010 -2.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0814 -1.4954 -3.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3679 -1.8258 -1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2368 -1.1696 -0.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5553 -0.0759 -1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2491 0.9581 -1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7710 0.6756 -3.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4621 0.9367 -2.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7443 -1.4675 -2.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5311 -2.6632 -1.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7211 -4.1257 2.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0191 -1.9649 -1.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0670 -5.1209 0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1779 -2.9726 -2.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 1 49 1 0 0 0 0 2 22 1 0 0 0 0 2 29 1 0 0 0 0 3 36 1 0 0 0 0 3 38 1 0 0 0 0 4 32 1 0 0 0 0 4 34 1 0 0 0 0 5 37 1 0 0 0 0 5 39 1 0 0 0 0 6 39 2 0 0 0 0 7 42 2 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 19 2 0 0 0 0 9 22 1 0 0 0 0 10 25 3 0 0 0 0 11 28 3 0 0 0 0 12 33 1 0 0 0 0 12 38 2 0 0 0 0 13 35 1 0 0 0 0 13 42 1 0 0 0 0 13 70 1 0 0 0 0 14 40 1 0 0 0 0 14 78 1 0 0 0 0 14 79 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 23 2 0 0 0 0 23 28 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 26 30 1 0 0 0 0 26 58 1 0 0 0 0 27 31 2 0 0 0 0 27 59 1 0 0 0 0 29 33 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 32 2 0 0 0 0 30 62 1 0 0 0 0 31 32 1 0 0 0 0 31 63 1 0 0 0 0 33 36 2 0 0 0 0 34 37 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 35 39 1 0 0 0 0 35 41 1 0 0 0 0 35 66 1 0 0 0 0 36 69 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 38 43 1 0 0 0 0 40 42 1 0 0 0 0 40 44 1 0 0 0 0 40 71 1 0 0 0 0 41 72 1 0 0 0 0 41 73 1 0 0 0 0 41 74 1 0 0 0 0 43 45 2 0 0 0 0 43 46 1 0 0 0 0 44 75 1 0 0 0 0 44 76 1 0 0 0 0 44 77 1 0 0 0 0 45 47 1 0 0 0 0 45 80 1 0 0 0 0 46 48 2 0 0 0 0 46 81 1 0 0 0 0 47 49 2 0 0 0 0 47 82 1 0 0 0 0 48 49 1 0 0 0 0 48 83 1 0 0 0 0 M END > DB13138 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WESNEIGKOAXSGX-VXKWHMMOSA-N/SDF?record_type=3d > C[C@H](N)C(=O)N[C@@H](C)C(=O)OCCOC1=CC=C(C=C1)C1=C(C#N)C(=NC(SCC2=CSC(=N2)C2=CC=C(Cl)C=C2)=C1C#N)N1CCCC1 > InChI=1S/C35H34ClN7O4S2/c1-21(39)32(44)40-22(2)35(45)47-16-15-46-27-11-7-23(8-12-27)30-28(17-37)31(43-13-3-4-14-43)42-34(29(30)18-38)49-20-26-19-48-33(41-26)24-5-9-25(36)10-6-24/h5-12,19,21-22H,3-4,13-16,20,39H2,1-2H3,(H,40,44)/t21-,22-/m0/s1 > WESNEIGKOAXSGX-VXKWHMMOSA-N > C35H34ClN7O4S2 > 716.27 > 715.1802227 > 9 > 83 > 73.36580289352287 > 0 > 2 > 0 > 0 > 2-{4-[2-({[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl}sulfanyl)-3,5-dicyano-6-(pyrrolidin-1-yl)pyridin-4-yl]phenoxy}ethyl (2S)-2-[(2S)-2-aminopropanamido]propanoate > 5.05 > 5.929651007 > -4.88 > 1 > 5 > 1 > 12.201223675250228 > 8.387451407609877 > 167.25 > 202.24679999999992 > 14 > 0 > 9.45e-03 g/l > 2-{4-[2-({[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl}sulfanyl)-3,5-dicyano-6-(pyrrolidin-1-yl)pyridin-4-yl]phenoxy}ethyl (2S)-2-[(2S)-2-aminopropanamido]propanoate > 0 $$$$