45259014 -OEChem-05201911013D 67 70 0 1 0 0 0 0 0999 V2000 -5.5432 0.2434 -1.2328 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1918 -1.1847 1.8928 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 2.5786 -1.4217 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7585 -1.5411 -0.4656 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8284 -0.7349 -0.5427 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6090 3.1506 -0.7249 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5468 1.3057 0.6078 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.2994 -2.5917 0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8216 2.2027 0.2536 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8995 1.1869 -1.4358 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8802 3.1654 -0.7777 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4855 1.8903 -0.1685 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1068 1.2317 -0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3809 -0.0969 0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8078 1.8903 -0.0076 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.7190 -0.6979 -0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5803 -2.6262 -0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 -1.5706 -0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5503 -0.4355 -0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8669 -2.0971 -0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5727 1.0332 -0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0306 -2.0337 0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5881 -1.0650 0.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0470 0.9395 -0.8067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3167 -3.9839 -0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7310 -0.4549 0.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2622 0.7137 0.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9680 -2.9590 -0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6435 -0.8490 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0844 0.5233 1.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4242 -4.8272 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9090 -0.2648 -0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3500 1.1077 1.6358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6402 2.1357 -0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7272 -4.3260 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4650 3.4416 0.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7838 3.1525 1.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7340 2.4471 0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9486 1.9141 -0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0655 1.0524 -1.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3987 0.0675 1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5821 -0.8181 0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8849 2.0905 1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7059 -0.8390 -1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5238 0.0161 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9621 -2.6164 -0.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9380 -1.0173 -1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0643 -1.8989 1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2328 -2.7524 0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -4.3806 -0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4100 3.7619 -0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8022 3.6395 -0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7218 2.0101 1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9840 -2.5791 -0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3993 -1.6188 -0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3852 0.8467 2.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2671 -5.8930 0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5609 -0.6262 -1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6123 1.8697 2.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5678 -5.0064 0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0555 -1.9442 0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4964 -3.4471 0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3070 1.3457 0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6434 4.0805 -0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8001 3.9828 1.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2269 4.0966 1.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5984 2.5474 2.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 23 2 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 19 2 0 0 0 0 5 20 1 0 0 0 0 6 15 1 0 0 0 0 6 51 1 0 0 0 0 6 52 1 0 0 0 0 7 21 1 0 0 0 0 7 27 1 0 0 0 0 7 53 1 0 0 0 0 8 22 1 0 0 0 0 8 61 1 0 0 0 0 8 62 1 0 0 0 0 9 34 1 0 0 0 0 9 36 1 0 0 0 0 9 63 1 0 0 0 0 10 24 2 0 0 0 0 11 34 2 0 0 0 0 12 38 3 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 21 1 0 0 0 0 15 43 1 0 0 0 0 16 22 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 20 1 0 0 0 0 17 25 2 0 0 0 0 18 23 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 24 1 0 0 0 0 20 28 2 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 26 1 0 0 0 0 24 34 1 0 0 0 0 25 31 1 0 0 0 0 25 50 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 32 2 0 0 0 0 27 33 1 0 0 0 0 28 35 1 0 0 0 0 28 54 1 0 0 0 0 29 32 1 0 0 0 0 29 55 1 0 0 0 0 30 33 2 0 0 0 0 30 56 1 0 0 0 0 31 35 2 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 37 38 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 M END > DB15224 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NIPZLALJRAHABJ-IBGZPJMESA-N/SDF?record_type=3d > NCCCC[C@H](N)C(=O)NC1=CC=C(C=C1)C(=O)CN1C2=C(C=CC=C2)N=C1C1=NON=C1NCCC#N > InChI=1S/C26H29N9O3/c27-13-4-3-6-19(29)26(37)31-18-11-9-17(10-12-18)22(36)16-35-21-8-2-1-7-20(21)32-25(35)23-24(34-38-33-23)30-15-5-14-28/h1-2,7-12,19H,3-6,13,15-16,27,29H2,(H,30,34)(H,31,37)/t19-/m0/s1 > NIPZLALJRAHABJ-IBGZPJMESA-N > C26H29N9O3 > 515.578 > 515.23933583 > 9 > 67 > 55.442305875205996 > 0 > 4 > 0 > 0 > (2S)-2,6-diamino-N-{4-[2-(2-{4-[(2-cyanoethyl)amino]-1,2,5-oxadiazol-3-yl}-1H-1,3-benzodiazol-1-yl)acetyl]phenyl}hexanamide > 2.51 > 1.3054929233333334 > -3.30 > 1 > 4 > 2 > 15.144341303957596 > 12.853827492944268 > 10.209311833676734 > 190.76999999999998 > 155.16650000000004 > 13 > 0 > 2.56e-01 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 $$$$