46940575 -OEChem-10051722453D 69 72 0 1 0 0 0 0 0999 V2000 3.4613 -2.6802 -0.8194 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7993 0.6856 -0.5245 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1142 -2.0545 0.7471 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2650 1.3529 1.1141 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5898 -0.2077 1.6003 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3535 1.0754 -0.1740 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7793 -0.4137 0.4782 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3816 2.8801 -0.8926 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6129 -1.6630 -1.6030 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9054 -2.7801 -1.6622 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1800 -1.3741 -0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7980 -0.0226 0.5583 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1864 -1.3036 -1.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5432 -1.8374 0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6176 -2.6291 -2.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9719 -3.1622 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9686 -3.0908 -1.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8307 0.0737 1.7600 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3074 0.1926 0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1502 -0.7954 2.8144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0956 -0.1041 3.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0563 -1.1391 3.6745 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5761 -0.9342 0.9379 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5608 1.6880 0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9260 2.8197 -0.7884 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3792 4.1437 -0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7481 -1.0628 -0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8774 1.8583 -1.8024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9685 -0.6927 -0.8521 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5517 0.6030 -0.6516 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8777 1.7449 -1.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7919 0.7210 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4440 3.0048 -0.8906 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3582 1.9808 0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6843 3.1228 -0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4391 -2.1272 0.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1481 0.0572 1.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1918 -1.0467 -1.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8813 -0.5368 -1.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5048 -1.9496 1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3145 -1.0911 0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6707 -2.5247 -3.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8601 -3.3942 -1.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2929 -3.9582 0.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9737 -3.4304 0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7503 -2.3975 -1.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2146 -4.0743 -2.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0430 1.0926 1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7651 -1.6691 2.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7678 -0.0363 3.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1160 -0.4236 3.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9022 0.8386 3.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1670 -1.1034 4.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4143 -2.1479 3.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8452 1.4238 -0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4799 2.6414 -1.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0247 0.5383 0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2885 4.1009 -0.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6244 4.9681 -0.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7820 4.3839 0.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6619 3.7928 -1.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9689 1.9219 -1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4882 1.9965 -2.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6295 0.8485 -1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9130 1.6755 -1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3303 -0.1585 0.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9200 3.8939 -1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3238 2.0729 0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1254 4.1037 -0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 27 1 0 0 0 0 2 19 2 0 0 0 0 3 23 2 0 0 0 0 4 24 2 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 12 1 0 0 0 0 6 24 1 0 0 0 0 6 55 1 0 0 0 0 7 23 1 0 0 0 0 7 27 1 0 0 0 0 7 57 1 0 0 0 0 8 25 1 0 0 0 0 8 28 1 0 0 0 0 8 61 1 0 0 0 0 9 10 2 0 0 0 0 9 29 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 12 19 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 21 1 0 0 0 0 18 23 1 0 0 0 0 18 48 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 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 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 29 2 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 65 1 0 0 0 0 32 34 2 0 0 0 0 32 66 1 0 0 0 0 33 35 2 0 0 0 0 33 67 1 0 0 0 0 34 35 1 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 M END > DB12380 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WZRFLSDVFPIXOV-LRQRDZAKSA-N/SDF?record_type=3d > CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NC1=C(N=NS1)C1=CC=CC=C1 > InChI=1S/C25H34N6O3S/c1-16(26-2)22(32)27-21(18-12-7-4-8-13-18)25(34)31-15-9-14-19(31)23(33)28-24-20(29-30-35-24)17-10-5-3-6-11-17/h3,5-6,10-11,16,18-19,21,26H,4,7-9,12-15H2,1-2H3,(H,27,32)(H,28,33)/t16-,19-,21-/m0/s1 > WZRFLSDVFPIXOV-LRQRDZAKSA-N > C25H34N6O3S > 498.65 > 498.241310153 > 6 > 69 > 53.1447771618285 > 1 > 3 > 0 > 0 > (2S)-1-[(2S)-2-cyclohexyl-2-[(2S)-2-(methylamino)propanamido]acetyl]-N-(4-phenyl-1,2,3-thiadiazol-5-yl)pyrrolidine-2-carboxamide > 1.74 > 2.764989584055584 > -4.78 > 1 > 4 > 1 > 12.059450953674915 > 9.509632685033026 > 8.545101244318902 > 116.32000000000001 > 135.0516 > 8 > 1 > 8.23e-03 g/l > (2S)-1-[(2S)-2-cyclohexyl-2-[(2S)-2-(methylamino)propanamido]acetyl]-N-(4-phenyl-1,2,3-thiadiazol-5-yl)pyrrolidine-2-carboxamide > 0 $$$$