24946280 -OEChem-05201910323D 62 64 0 1 0 0 0 0 0999 V2000 -1.7588 -2.5002 -0.7870 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0093 2.7487 -1.3771 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0915 -0.0246 -2.2700 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0495 3.1565 -0.2938 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5383 -0.2895 0.5747 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5489 1.1958 -0.3521 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4666 -1.2281 -0.0855 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8835 0.4874 0.6300 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2510 -0.7607 1.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6430 0.2314 -0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9347 1.4745 -0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0590 -1.2217 2.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8333 -1.4715 1.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8463 0.3504 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3616 2.8324 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9722 0.3381 1.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4883 2.8159 1.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4088 1.6965 1.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0619 0.9401 -0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2199 -0.1268 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7088 0.4553 -1.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9474 2.3907 -0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7699 1.1701 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3432 0.2397 -0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5373 1.3482 -0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7984 -1.0157 -0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5619 -3.7914 -0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1833 -5.1737 -0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1885 -6.2680 -0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6342 1.2764 1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0954 -0.5469 2.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5665 -1.5685 0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3590 1.1600 -0.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8717 -0.4985 -1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0227 1.5195 -1.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3170 -2.1368 2.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8232 -0.4565 3.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0010 -2.3398 0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9893 -1.7080 2.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4796 -0.6251 -0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8458 0.4819 -0.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3321 3.1098 -0.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6478 3.6103 -0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0113 0.0574 1.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6970 -0.4267 1.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8798 3.7806 1.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4998 2.6989 1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4350 1.9052 1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4226 1.6711 3.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9952 0.8362 0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1381 0.3349 -1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1833 1.5056 0.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3925 2.0368 0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9111 2.3570 -0.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9662 3.6918 -1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2430 -3.6553 0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3172 -3.7051 -0.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0656 -5.2757 0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5125 -5.3233 -1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6946 -6.2223 -0.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1400 -6.1743 0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6486 -7.2534 -0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 22 1 0 0 0 0 2 55 1 0 0 0 0 3 21 2 0 0 0 0 4 22 2 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 5 20 1 0 0 0 0 6 11 1 0 0 0 0 6 21 1 0 0 0 0 6 52 1 0 0 0 0 7 20 2 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 8 30 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 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 18 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 22 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 23 25 2 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 54 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 M END > DB14875 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NCDZABJPWMBMIQ-INIZCTEOSA-N/SDF?record_type=3d > CCCSC1=C(C=CC(=N1)N1CCC[C@@H](CC(O)=O)C1)C(=O)NC1CCCCC1 > InChI=1S/C22H33N3O3S/c1-2-13-29-22-18(21(28)23-17-8-4-3-5-9-17)10-11-19(24-22)25-12-6-7-16(15-25)14-20(26)27/h10-11,16-17H,2-9,12-15H2,1H3,(H,23,28)(H,26,27)/t16-/m0/s1 > NCDZABJPWMBMIQ-INIZCTEOSA-N > C22H33N3O3S > 419.581 > 419.224262627 > 5 > 62 > 47.786813426395554 > 1 > 2 > 0 > 1 > 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(propylsulfanyl)pyridin-2-yl]piperidin-3-yl]acetic acid > 4.19 > 3.990489053138707 > -4.49 > 1 > 3 > -1 > 14.301206137635976 > 3.1563167918254456 > 4.2310761511221076 > 82.53 > 118.90669999999997 > 8 > 1 > 1.37e-02 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 $$$$