137308771 -OEChem-02152312513D 59 60 0 1 0 0 0 0 0999 V2000 -1.2546 -2.3629 1.1392 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2152 1.9548 2.6587 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2207 -2.2012 2.3204 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2671 3.2421 -1.0775 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0594 1.9784 -0.3636 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7049 0.1671 1.2584 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5911 2.8152 0.7897 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5948 0.5955 -0.4886 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9225 0.4214 -2.6121 N 0 3 0 0 0 0 0 0 0 0 0 0 -6.9837 0.0648 -2.8294 N 0 5 0 0 0 0 0 0 0 0 0 0 1.3452 1.3986 0.8893 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5180 0.6515 1.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6544 0.4064 0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9767 -0.1872 1.8346 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0799 1.2178 1.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1167 0.5961 1.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 -0.6007 -0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9400 -0.4600 -1.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8258 1.1255 0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3144 0.2725 -0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2345 -1.6874 1.8024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8361 -1.6216 -0.8494 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3363 -1.2926 -2.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0279 3.6187 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2192 -2.4619 -1.9011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4219 -3.7822 1.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4505 -2.2981 -2.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4145 1.1047 -0.9219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4308 5.0621 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2347 -4.1224 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0540 -4.4474 1.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7010 0.8326 -2.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1570 1.0208 -0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1797 -0.3233 1.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8882 1.1992 2.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9347 0.0850 2.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0540 0.3902 1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9302 1.6723 1.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3771 -0.3824 0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1818 1.9670 1.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1492 3.2536 1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3943 0.4737 -0.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5803 -0.7823 -0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5106 0.9303 -0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8723 -1.7620 -0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2947 -1.1659 -2.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5469 -3.2509 -2.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9459 -4.1574 1.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7278 -2.9622 -3.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 5.1422 0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1882 5.6031 -0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8885 5.5101 0.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7455 -3.7412 -1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2242 -3.6550 -0.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3676 -5.2036 -0.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1401 -5.5373 0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5140 -4.1764 1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5340 -4.1066 0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9040 0.9737 -3.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 26 1 0 0 0 0 2 15 2 0 0 0 0 3 21 2 0 0 0 0 4 24 2 0 0 0 0 5 28 2 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 39 1 0 0 0 0 7 11 1 0 0 0 0 7 24 1 0 0 0 0 7 41 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 44 1 0 0 0 0 9 10 2 0 0 0 0 9 32 2 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 17 1 0 0 0 0 13 19 2 0 0 0 0 14 16 1 0 0 0 0 14 21 1 0 0 0 0 14 36 1 0 0 0 0 16 20 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 18 23 2 0 0 0 0 19 40 1 0 0 0 0 20 28 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 22 25 1 0 0 0 0 22 45 1 0 0 0 0 23 27 1 0 0 0 0 23 46 1 0 0 0 0 24 29 1 0 0 0 0 25 27 2 0 0 0 0 25 47 1 0 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 32 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 M CHG 2 9 1 10 -1 M END > DB17536 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LQNMCWOJACNQQM-PMACEKPBSA-N/SDF?record_type=3d > CC(C)OC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(C)=O > InChI=1S/C22H27N5O5/c1-13(2)32-22(31)19(9-8-16(29)12-25-23)27-21(30)20(26-14(3)28)10-15-11-24-18-7-5-4-6-17(15)18/h4-7,11-13,19-20,24H,8-10H2,1-3H3,(H,26,28)(H,27,30)/t19-,20-/m0/s1 > LQNMCWOJACNQQM-PMACEKPBSA-N > C22H27N5O5 > 441.488 > 441.201218989 > 5 > 59 > 0.9897858874807625 > 45.49024078995908 > 1 > 3 > 0 > 1 > propan-2-yl (2S)-6-diazo-2-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanamido]-5-oxohexanoate > 2.13 > -0.06421345154261138 > -4.11 > 0 > 1 > 2 > 1 > 12.089327569456715 > 8.986713611547405 > -1.9461239745787047 > 134.42999999999998 > 114.77830000000002 > 12 > 1 > 3.44e-02 g/l > 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile > 0 $$$$