45105276 -OEChem-01122317103D 61 63 0 1 0 0 0 0 0999 V2000 0.8279 0.1121 1.4409 S 0 0 0 0 0 0 0 0 0 0 0 0 7.8963 -1.9602 0.6196 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9191 0.9804 0.7266 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7244 1.2544 -1.1823 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3015 3.6172 -0.2315 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7679 -0.0720 -2.1896 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2692 3.0387 0.6431 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5979 0.6081 1.1809 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4275 -1.0108 2.2655 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2632 1.1934 -0.0693 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7086 -1.5722 -1.8248 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0055 -1.0037 -0.4183 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5955 -0.2218 -0.0779 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4232 -0.8539 0.7526 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0102 -0.4384 0.4298 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4292 0.2999 0.8533 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2057 -1.1342 0.2823 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2548 -1.5035 0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8064 -1.7938 -0.8722 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9940 1.4229 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2168 -0.6462 -1.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5962 -1.8159 0.0406 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8241 -1.3844 2.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8911 0.6851 -0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9047 -0.8508 -1.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7686 -1.9957 -1.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4050 2.7534 0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2278 -0.2922 -0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2361 -0.5735 0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4243 0.6908 -1.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4408 0.1280 0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6289 1.3925 -1.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6372 1.1110 -0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4925 -0.1645 1.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4905 -0.5521 -1.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0106 -1.6832 0.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0525 -0.3173 1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8049 -2.0482 0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7328 1.8859 -0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3183 -2.3910 1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8004 -0.6936 1.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1721 -2.8227 -0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2077 -0.7078 -1.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1512 0.3827 -1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9698 -2.6224 0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2199 -0.5926 2.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5639 -2.1850 2.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9548 -1.8107 2.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0294 -1.2003 -2.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2073 -2.9791 -1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8223 -1.9437 -2.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4659 -1.2662 -1.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2130 -2.8562 0.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9488 -1.7088 0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4880 1.6950 0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9368 4.5246 -0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0762 -1.3411 1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6916 0.9638 -2.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7826 2.1581 -2.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5590 1.6811 -0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3008 0.4030 1.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 22 1 0 0 0 0 2 53 1 0 0 0 0 3 24 1 0 0 0 0 3 55 1 0 0 0 0 4 24 2 0 0 0 0 5 27 1 0 0 0 0 5 56 1 0 0 0 0 6 25 2 0 0 0 0 7 27 2 0 0 0 0 8 34 1 0 0 0 0 8 61 1 0 0 0 0 9 34 2 0 0 0 0 10 13 1 0 0 0 0 10 20 1 0 0 0 0 10 39 1 0 0 0 0 11 19 1 0 0 0 0 11 21 1 0 0 0 0 11 49 1 0 0 0 0 12 25 1 0 0 0 0 12 28 1 0 0 0 0 12 54 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 14 36 1 0 0 0 0 15 22 1 0 0 0 0 15 24 1 0 0 0 0 15 37 1 0 0 0 0 16 20 2 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 25 1 0 0 0 0 19 42 1 0 0 0 0 20 27 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 26 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 29 57 1 0 0 0 0 30 32 1 0 0 0 0 30 58 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 M END > DBMET03577 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LMDXYCKWMWUYCV-ANEDZVCMSA-N/SDF?record_type=3d > [H][C@]([C@@H](C)O)(C(O)=O)[C@]1([H])NC(C(O)=O)=C(S[C@]2([H])CN[C@@]([H])(C2)C(=O)NC2=CC=CC(=C2)C(O)=O)[C@@H]1C > InChI=1S/C22H27N3O8S/c1-9-16(15(10(2)26)21(30)31)25-17(22(32)33)18(9)34-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)20(28)29/h3-6,9-10,13-16,23,25-26H,7-8H2,1-2H3,(H,24,27)(H,28,29)(H,30,31)(H,32,33)/t9-,10-,13+,14+,15-,16-/m1/s1 > LMDXYCKWMWUYCV-ANEDZVCMSA-N > C22H27N3O8S > 493.53 > 493.151886015 > 10 > 61 > -1.0101732915433874 > 49.62322932754328 > 1 > 7 > 0 > 0 > (4R,5S)-5-[(1S,2R)-1-carboxy-2-hydroxypropyl]-3-{[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl}-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid > -0.29 > -3.1119323082236017 > -3.30 > 1 > -1 > 3 > -1 > 4.191127095539511 > 3.6394537910113276 > 9.027609287374098 > 185.29 > 124.88189999999997 > 9 > 0 > 2.47e-01 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 $$$$