73051869 -OEChem-05201910363D 68 72 0 1 0 0 0 0 0999 V2000 8.5648 -4.1770 0.1872 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.0000 -3.2601 1.8721 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0479 -4.4908 -0.0541 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7423 1.5471 -0.4156 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1675 0.3373 0.2600 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8905 -3.5855 0.1171 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9964 -4.5664 1.4668 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5975 1.1042 0.9132 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4266 -2.1056 -1.0930 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4744 -1.3303 0.2165 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3815 -2.8394 0.2262 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1583 -1.7461 -1.8559 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2400 -0.4909 0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4939 -0.7150 -0.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5527 -3.6197 0.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7525 0.4231 1.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3099 -0.0449 -1.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9109 0.8527 -0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3726 2.4567 0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0947 3.1412 0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1170 2.4547 0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1189 4.4645 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3043 3.0913 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0684 5.1009 -0.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5611 2.3792 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2802 4.4144 -0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0248 1.6544 -1.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3092 2.4178 1.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9848 1.0066 0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2367 0.9681 -0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5210 1.7313 1.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2582 -1.7967 0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4304 -3.0881 -0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2965 -0.8450 -0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2524 1.5877 -2.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8470 3.1830 2.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5636 -5.6148 -0.8595 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3147 -2.1556 -1.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4176 -0.8639 0.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4314 -3.2853 0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4087 -1.3100 -2.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5203 -2.6252 -1.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2781 0.6435 2.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7275 -0.2132 -2.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7823 -3.7849 2.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2185 1.9237 1.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1633 3.2032 0.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1297 1.4222 0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0555 5.0112 -0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0496 6.1309 -0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1965 4.9254 -0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5918 0.4345 -1.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1133 1.7533 2.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8935 -2.0059 1.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2258 -1.2979 0.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8196 -2.8884 -1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4758 -3.6165 -0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3342 -1.3616 -0.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6836 -0.5743 -1.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7602 0.9716 -3.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 2.5852 -2.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2669 1.1393 -2.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5569 3.1012 3.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8884 2.7977 2.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7507 4.2487 2.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2505 -6.3478 -0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5525 -6.0245 -0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8991 -5.3244 -1.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 33 1 0 0 0 0 1 37 1 0 0 0 0 2 15 1 0 0 0 0 2 45 1 0 0 0 0 3 15 2 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 29 1 0 0 0 0 5 34 1 0 0 0 0 8 16 1 0 0 0 0 8 18 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 39 1 0 0 0 0 11 15 1 0 0 0 0 11 40 1 0 0 0 0 12 14 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 17 2 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 22 24 2 0 0 0 0 22 49 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 24 26 1 0 0 0 0 24 50 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 51 1 0 0 0 0 27 30 1 0 0 0 0 27 35 1 0 0 0 0 28 31 2 0 0 0 0 28 36 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 M END > DB14937 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CODQKEMYZZKQAE-QPVYNBJUSA-N/SDF?record_type=3d > CC1=CC(OCCCS(C)(=O)=O)=CC(C)=C1C1=CC(COC2=CC3=C(C=N2)[C@H]2[C@@H](C3)[C@@H]2C(O)=O)=CC=C1 > InChI=1S/C29H31NO6S/c1-17-10-22(35-8-5-9-37(3,33)34)11-18(2)26(17)20-7-4-6-19(12-20)16-36-25-14-21-13-23-27(24(21)15-30-25)28(23)29(31)32/h4,6-7,10-12,14-15,23,27-28H,5,8-9,13,16H2,1-3H3,(H,31,32)/t23-,27-,28+/m1/s1 > CODQKEMYZZKQAE-QPVYNBJUSA-N > C29H31NO6S > 521.63 > 521.187208896 > 7 > 68 > 57.838176047500134 > 1 > 1 > 0 > 0 > (2S,3S,4R)-8-{[4'-(3-methanesulfonylpropoxy)-2',6'-dimethyl-[1,1'-biphenyl]-3-yl]methoxy}-9-azatricyclo[4.4.0.0^{2,4}]deca-1(6),7,9-triene-3-carboxylic acid > 4.32 > 3.7717504438276017 > -5.85 > 1 > 5 > -1 > 3.666245340609839 > 2.4360211204446935 > 102.79000000000002 > 142.13369999999995 > 10 > 0 > 7.43e-04 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 $$$$