121276853 -OEChem-05201910313D 71 75 0 1 0 0 0 0 0999 V2000 2.3275 -2.6421 -0.7882 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8232 3.0989 0.1628 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5261 0.4452 -2.3006 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4673 -1.7798 0.5266 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3464 -3.1694 -0.7640 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6438 -3.1235 -0.9326 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2185 -0.1216 -0.2308 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4918 0.0349 0.0483 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4535 0.0113 2.2136 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6962 1.9641 -0.8112 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3206 0.1007 1.6226 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7067 2.1955 -2.1351 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8738 2.1951 1.9640 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0233 0.1896 2.9264 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7506 1.4728 3.1296 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8636 0.3214 0.3917 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1272 1.8283 0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8207 -0.4205 -0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6038 2.1175 0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4946 1.3119 -0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9396 0.3754 -1.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6386 -0.6276 1.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5009 0.6988 -1.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0739 -1.8532 0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 1.7647 -0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6400 -0.0619 -2.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2199 1.3094 -1.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3590 2.0701 -0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7205 0.2432 -2.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6215 1.6195 -1.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2672 -2.4623 1.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4714 1.6158 -0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6634 -0.6112 3.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0531 -1.8361 2.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2272 1.3266 1.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4365 1.9834 -2.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6736 -1.1648 1.0318 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9291 2.1014 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3344 -2.0902 2.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5951 -2.7306 -0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2896 -4.1817 -1.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1758 -3.5188 -3.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0490 -0.0373 1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 2.3366 1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8453 2.2556 -0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6633 -1.5011 -0.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6531 -0.1806 -1.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7986 3.1881 0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8512 1.8712 1.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3587 1.6528 -1.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5440 1.4885 -0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8251 -0.6260 -0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6609 2.3700 0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0159 -0.8755 -2.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3761 -0.3566 -2.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7977 -3.4231 1.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5270 -0.0810 4.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4265 -2.2913 3.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1622 2.1045 -3.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3681 -0.9654 0.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7697 2.8156 0.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7165 2.4695 -0.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2052 1.1202 0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6293 -2.4035 2.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1988 -1.6150 2.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6798 -3.0101 1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1529 -4.8548 -1.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3978 -4.7861 -1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2816 -2.8910 -3.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1151 -4.2698 -3.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0358 -2.8711 -3.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 28 1 0 0 0 0 3 21 2 0 0 0 0 4 37 1 0 0 0 0 4 40 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 6 40 2 0 0 0 0 7 18 1 0 0 0 0 7 20 1 0 0 0 0 7 52 1 0 0 0 0 8 16 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 22 1 0 0 0 0 9 33 2 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 38 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 11 37 1 0 0 0 0 12 36 2 0 0 0 0 13 15 1 0 0 0 0 13 35 2 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 31 1 0 0 0 0 25 28 1 0 0 0 0 25 53 1 0 0 0 0 26 29 2 0 0 0 0 26 54 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 29 55 1 0 0 0 0 30 32 2 0 0 0 0 30 36 1 0 0 0 0 31 34 2 0 0 0 0 31 56 1 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 36 59 1 0 0 0 0 37 39 1 0 0 0 0 37 60 1 0 0 0 0 38 61 1 0 0 0 0 38 62 1 0 0 0 0 38 63 1 0 0 0 0 39 64 1 0 0 0 0 39 65 1 0 0 0 0 39 66 1 0 0 0 0 41 42 1 0 0 0 0 41 67 1 0 0 0 0 41 68 1 0 0 0 0 42 69 1 0 0 0 0 42 70 1 0 0 0 0 42 71 1 0 0 0 0 M END > DB14862 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QTBYVAZRKWOIDU-FUHWJXTLSA-N/SDF?record_type=3d > CCOC(=O)O[C@@H](C)N1N=NN=C1C1=C(C=NN1C)C1=CC=C(C=C1F)C(=O)N([C@@H]1CCCNC1)C1=NC=CC=C1Cl > InChI=1S/C27H29ClFN9O4/c1-4-41-27(40)42-16(2)38-25(33-34-35-38)23-20(15-32-36(23)3)19-10-9-17(13-22(19)29)26(39)37(18-7-5-11-30-14-18)24-21(28)8-6-12-31-24/h6,8-10,12-13,15-16,18,30H,4-5,7,11,14H2,1-3H3/t16-,18+/m0/s1 > QTBYVAZRKWOIDU-FUHWJXTLSA-N > C27H29ClFN9O4 > 598.04 > 597.2015063 > 9 > 71 > 57.705646128427595 > 1 > 1 > 0 > 0 > (1S)-1-[5-(4-{4-[(3-chloropyridin-2-yl)[(3R)-piperidin-3-yl]carbamoyl]-2-fluorophenyl}-1-methyl-1H-pyrazol-5-yl)-1H-1,2,3,4-tetrazol-1-yl]ethyl ethyl carbonate > 2.82 > 3.6199685246666666 > -4.44 > 1 > 5 > 1 > 9.063037169200554 > 142.18 > 185.78389999999996 > 9 > 0 > 2.19e-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 $$$$