57520598 -OEChem-05201911263D 58 61 0 1 0 0 0 0 0999 V2000 7.8122 -1.3461 -0.1035 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.1919 -0.0754 -2.1257 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0581 -1.4947 -1.3391 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6037 -1.6312 0.6216 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7427 3.9668 1.5706 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3335 1.9609 0.6872 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8980 0.2875 -0.4360 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8252 -0.0774 -0.7569 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5170 0.4407 -0.0148 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6363 1.8969 -0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9182 1.5055 -1.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4651 -0.4728 -0.7656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3999 0.3171 1.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8350 -0.6433 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3421 1.0969 -0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8024 -0.9155 -1.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2181 -0.4172 -0.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0235 2.0592 -1.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3637 -0.2543 0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8366 -1.4756 -0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5280 -0.3421 -1.8691 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6215 3.3008 -0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5264 -0.0563 -0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4731 -0.2656 1.7288 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1863 -1.1844 -0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4476 -2.2865 0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7793 0.1288 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6474 2.9728 0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7146 -0.0828 2.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8542 0.1126 1.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1469 -1.7040 0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4083 -2.8063 1.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7579 -2.5149 1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1227 2.2889 -1.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7974 2.6349 0.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7740 2.1579 -1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8003 1.3178 -2.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4793 -0.7286 1.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5498 0.6827 1.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1889 0.8741 2.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5904 1.6623 0.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0421 0.7633 0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2474 -0.3385 -2.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3026 -1.7598 -1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3135 2.3764 -1.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8419 1.5579 -1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8602 -0.4359 -2.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8104 3.8747 0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1042 3.9349 -1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5920 -0.4146 2.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4899 -0.5521 -1.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4004 -2.5256 0.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6768 0.2821 -0.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7854 -0.0931 3.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1054 -3.4385 2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8152 0.2544 2.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4954 -2.9271 1.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4138 3.7651 2.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 21 1 0 0 0 0 2 23 1 0 0 0 0 3 12 2 0 0 0 0 4 14 2 0 0 0 0 5 28 1 0 0 0 0 5 58 1 0 0 0 0 6 28 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 20 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 19 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 23 1 0 0 0 0 19 24 2 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 47 1 0 0 0 0 22 28 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 27 2 0 0 0 0 24 29 1 0 0 0 0 24 50 1 0 0 0 0 25 31 1 0 0 0 0 25 51 1 0 0 0 0 26 32 2 0 0 0 0 26 52 1 0 0 0 0 27 30 1 0 0 0 0 27 53 1 0 0 0 0 29 30 2 0 0 0 0 29 54 1 0 0 0 0 30 56 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 33 57 1 0 0 0 0 M END > DB15406 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MPMKMQHJHDHPBE-RUZDIDTESA-N/SDF?record_type=3d > C[C@@]1(CCN1C(=O)C1=CSC2=C1C=CC=C2)C(=O)N(CCCC(O)=O)CC1=CC=CC(Cl)=C1 > InChI=1S/C25H25ClN2O4S/c1-25(11-13-28(25)23(31)20-16-33-21-9-3-2-8-19(20)21)24(32)27(12-5-10-22(29)30)15-17-6-4-7-18(26)14-17/h2-4,6-9,14,16H,5,10-13,15H2,1H3,(H,29,30)/t25-/m1/s1 > MPMKMQHJHDHPBE-RUZDIDTESA-N > C25H25ClN2O4S > 485.0 > 484.1223562 > 4 > 58 > 50.93340720694332 > 1 > 1 > 0 > 0 > 4-{1-[(2R)-1-(1-benzothiophene-3-carbonyl)-2-methylazetidin-2-yl]-N-[(3-chlorophenyl)methyl]formamido}butanoic acid > 4.07 > 4.1309878766666674 > -5.68 > 1 > 4 > -1 > 4.176076269897143 > -1.9389335993909973 > 77.92000000000002 > 128.28149999999997 > 8 > 1 > 1.00e-03 g/l > (2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one > 0 $$$$