71600094 -OEChem-10051722443D 76 80 0 1 0 0 0 0 0999 V2000 -3.1296 -1.4505 -0.3986 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6916 0.7645 0.6554 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5797 -0.8965 -1.5512 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3548 0.8987 -0.4889 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9172 -3.8270 0.2530 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5454 0.6894 -1.6532 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2949 0.6564 0.5541 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9000 0.8983 -0.7945 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5245 1.3876 1.9603 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1534 -0.2178 0.6345 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6007 -2.5964 1.1281 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6478 -1.5071 -0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6152 0.0159 -0.5313 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9406 -2.0677 -1.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4966 -1.9465 1.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0212 -3.5854 -0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5798 -3.4645 1.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8619 -4.0188 0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 1.3227 -1.7579 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1996 0.5275 -0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1082 0.4211 -2.9741 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 1.7085 -3.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9610 0.6623 -3.9434 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7826 0.2984 -1.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6307 1.0545 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1073 1.6972 1.7887 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8997 3.2057 1.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0629 0.2605 -0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2223 0.7367 0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6996 0.0397 2.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6843 -1.4065 0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4699 2.1340 0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4096 -2.5993 0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6114 2.8735 1.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5683 2.7514 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8514 4.2307 1.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8083 4.1085 0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9499 4.8481 0.9257 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9035 -4.6792 0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9231 -3.9285 1.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8092 -1.9301 -0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0873 0.3479 -1.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5377 -1.6099 1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2863 -1.5204 1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8168 -1.6305 -0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0027 -1.8045 -2.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5304 -3.7380 2.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7123 -3.9249 0.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2373 -4.0528 -1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9818 -3.9428 -1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8569 -5.1129 0.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7246 -3.6701 1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1977 2.1929 -1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 -0.5956 -3.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9170 1.1383 -3.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5472 2.7016 -3.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9208 1.7236 -3.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3831 -0.2591 -4.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3051 0.9950 -4.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7799 0.8263 1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5271 1.3115 2.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9172 1.9126 -0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4507 3.6592 0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2284 3.6836 2.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8404 3.4458 1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9408 2.0432 2.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7687 -0.1675 2.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2354 -0.0776 3.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2935 -0.7176 1.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7534 2.4108 1.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2468 2.1901 -0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1840 4.8064 2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6634 4.5895 -0.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1370 5.9047 1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7266 -5.7318 0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8610 -4.2711 1.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 1 31 1 0 0 0 0 2 20 2 0 0 0 0 3 24 2 0 0 0 0 4 25 2 0 0 0 0 5 33 1 0 0 0 0 5 39 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 13 1 0 0 0 0 7 25 1 0 0 0 0 7 60 1 0 0 0 0 8 24 1 0 0 0 0 8 28 1 0 0 0 0 8 62 1 0 0 0 0 9 26 1 0 0 0 0 9 30 1 0 0 0 0 9 66 1 0 0 0 0 10 29 1 0 0 0 0 10 31 2 0 0 0 0 11 33 2 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 41 1 0 0 0 0 13 20 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 17 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 18 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 22 1 0 0 0 0 19 24 1 0 0 0 0 19 53 1 0 0 0 0 21 23 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 61 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 29 2 0 0 0 0 29 32 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 33 1 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 34 36 1 0 0 0 0 34 70 1 0 0 0 0 35 37 2 0 0 0 0 35 71 1 0 0 0 0 36 38 2 0 0 0 0 36 72 1 0 0 0 0 37 38 1 0 0 0 0 37 73 1 0 0 0 0 38 74 1 0 0 0 0 39 40 2 0 0 0 0 39 75 1 0 0 0 0 40 76 1 0 0 0 0 M END > DB12336 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HSHPBORBOJIXSQ-HARLFGEKSA-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=C(S1)C1=NC=CO1)C1=CC=CC=C1 > InChI=1S/C29H36N6O4S/c1-18(30-2)24(36)32-23(20-12-7-4-8-13-20)29(38)35-16-9-14-21(35)25(37)34-27-22(19-10-5-3-6-11-19)33-28(40-27)26-31-15-17-39-26/h3,5-6,10-11,15,17-18,20-21,23,30H,4,7-9,12-14,16H2,1-2H3,(H,32,36)(H,34,37)/t18-,21-,23-/m0/s1 > HSHPBORBOJIXSQ-HARLFGEKSA-N > C29H36N6O4S > 564.71 > 564.251874837 > 6 > 76 > 61.28584863385564 > 1 > 3 > 0 > 0 > (2S)-1-[(2S)-2-cyclohexyl-2-[(2S)-2-(methylamino)propanamido]acetyl]-N-[2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide > 2.99 > 3.2529093941951013 > -4.30 > 1 > 5 > 1 > 12.344261295225333 > 9.92088535243935 > 8.581292079412322 > 129.46 > 171.73839999999996 > 9 > 0 > 2.81e-02 g/l > (2S)-1-[(2S)-2-cyclohexyl-2-[(2S)-2-(methylamino)propanamido]acetyl]-N-[2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]pyrrolidine-2-carboxamide > 0 $$$$