74603551 -OEChem-04121916453D 62 66 0 1 0 0 0 0 0999 V2000 -0.8644 1.5294 -1.6735 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8958 -0.2448 -0.2201 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6611 1.2312 2.3048 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2970 0.8299 3.0624 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3553 1.8462 1.5541 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8923 0.9148 -1.7417 O 0 5 0 0 0 0 0 0 0 0 0 0 -6.0800 -0.7383 -0.6970 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0130 1.1371 0.8907 N 0 3 0 0 0 0 0 0 0 0 0 0 3.5612 0.2813 -0.2352 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5910 -0.5678 0.0448 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2249 -1.5918 0.0406 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8196 -0.2073 0.7188 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6762 1.2026 1.3072 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9944 1.6596 1.9353 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6994 1.5790 1.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8984 -0.2337 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1247 1.5279 0.9123 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6303 1.5890 0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8150 -0.2035 -0.8062 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1561 0.1106 0.3410 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3934 -0.3821 -0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0226 0.3314 -0.7915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3809 0.4174 -1.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2572 -1.9431 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1376 1.2044 1.8854 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0790 -2.3896 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6488 1.4265 -2.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1385 0.0955 -0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5216 2.0936 -2.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2792 -2.9238 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3382 -3.7714 -0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0006 -4.2863 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4061 3.1877 -3.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3127 -4.7116 -0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0122 -0.9136 1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4326 2.0006 0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2455 1.8015 0.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9246 2.6818 2.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8458 2.5823 1.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4566 0.8779 2.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6618 -0.9434 1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8712 -0.4799 -0.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9494 2.2752 0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1124 0.4525 -1.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6929 -1.2092 -1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6740 1.8578 0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8615 2.3599 -0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4629 -0.6374 1.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9250 0.5088 2.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0623 0.9332 1.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2035 2.2319 2.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6337 1.6553 -2.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6349 2.1291 2.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4167 -0.0892 2.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0537 1.8401 0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3299 -2.6500 0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3672 -4.1246 -0.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8119 -5.0077 -0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2592 2.9050 -4.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0138 4.0975 -2.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3817 3.4326 -3.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5426 -5.7690 -0.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 29 1 0 0 0 0 2 12 1 0 0 0 0 2 20 1 0 0 0 0 3 13 1 0 0 0 0 3 53 1 0 0 0 0 4 14 1 0 0 0 0 4 54 1 0 0 0 0 5 17 1 0 0 0 0 5 55 1 0 0 0 0 6 28 1 0 0 0 0 7 28 2 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 25 1 0 0 0 0 8 37 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 10 24 1 0 0 0 0 11 21 2 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 19 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 28 1 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 24 30 2 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 31 2 0 0 0 0 27 29 2 0 0 0 0 27 52 1 0 0 0 0 29 33 1 0 0 0 0 30 32 1 0 0 0 0 30 56 1 0 0 0 0 31 34 1 0 0 0 0 31 57 1 0 0 0 0 32 34 2 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 M CHG 2 6 -1 8 1 M END > DBMET02401 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GAMKTHIOQWRUNL-UHFFFAOYSA-N/SDF?record_type=3d > CN1CCN(CC1)C1=NC2=CC=CC=C2N(C2OC(C(O)C(O)C2O)C(O)=O)C2=C1C=C(C)S2 > InChI=1S/C23H28N4O6S/c1-12-11-13-20(26-9-7-25(2)8-10-26)24-14-5-3-4-6-15(14)27(22(13)34-12)21-18(30)16(28)17(29)19(33-21)23(31)32/h3-6,11,16-19,21,28-30H,7-10H2,1-2H3,(H,31,32) > GAMKTHIOQWRUNL-UHFFFAOYSA-N > C23H28N4O6S > 488.56 > 488.172955812 > 10 > 62 > 50.434401185403075 > 1 > 4 > 0 > 0 > 3,4,5-trihydroxy-6-[5-methyl-8-(4-methylpiperazin-1-yl)-4-thia-2,9-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),3(7),5,8,10,12-hexaen-2-yl]oxane-2-carboxylic acid > 0.60 > -1.1873688220672005 > -3.22 > 0 > 5 > 0 > 12.46591348134865 > 3.1512445024495035 > 7.227612958155488 > 129.3 > 126.29989999999995 > 2 > 1 > 2.96e-01 g/l > 3,4,5-trihydroxy-6-[5-methyl-8-(4-methylpiperazin-1-yl)-4-thia-2,9-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),3(7),5,8,10,12-hexaen-2-yl]oxane-2-carboxylic acid > 0 $$$$