25257557 -OEChem-07252211333D 64 69 0 1 0 0 0 0 0999 V2000 2.1093 1.2904 0.7260 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7362 -3.6250 0.3600 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4032 -1.9443 1.6698 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9827 -0.9975 0.1768 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9015 1.3376 -0.8191 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.3734 0.2825 0.5247 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7066 -0.3740 0.3489 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4452 -1.7859 -0.6562 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4584 -0.7395 0.3255 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5551 1.0751 -1.8109 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9208 -1.8393 -0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4826 0.1752 0.8909 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2263 -1.1471 -0.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6401 1.3599 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0407 0.1773 -1.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6318 -1.3547 0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3930 -0.7093 0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0356 2.5780 -1.5903 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0152 -2.0564 0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3282 -2.6980 0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9855 -0.0898 0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5177 1.7039 0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9906 -3.0526 0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4318 -1.3628 0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4095 -2.4443 0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7097 2.3938 0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6939 2.4489 0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8600 -1.7293 0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7805 3.7789 0.7921 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6332 3.8460 0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4055 4.5066 0.7657 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8367 -2.1216 -0.8579 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7222 -0.9110 -0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7697 -0.0198 -1.8396 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2436 0.3557 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2911 1.2469 -0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1716 2.4456 -0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1788 -2.7210 0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4479 -2.1929 -1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7828 0.4553 1.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4221 -0.0504 1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7778 -1.8366 -1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8693 -1.0017 -0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6306 2.2663 0.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7818 1.4285 -0.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2047 0.1116 -2.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9494 0.3165 -2.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9961 3.4514 -0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0074 2.6173 -2.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2483 2.6797 -2.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0690 -3.4855 0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7232 -4.1048 0.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6721 1.9941 0.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 4.2927 0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5536 4.4242 0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3790 5.5906 0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8889 -1.5721 -1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9282 -2.6052 -1.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1404 -2.8509 -0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1814 -0.1498 -2.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8322 0.4866 1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2181 2.1442 -0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0879 3.0453 -1.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8904 3.0791 0.2179 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 25 2 0 0 0 0 3 28 2 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 16 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 18 1 0 0 0 0 6 17 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 16 2 0 0 0 0 7 17 1 0 0 0 0 8 28 1 0 0 0 0 8 32 1 0 0 0 0 8 57 1 0 0 0 0 9 33 2 0 0 0 0 9 35 1 0 0 0 0 10 34 2 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 15 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 20 1 0 0 0 0 17 19 2 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 23 1 0 0 0 0 19 25 1 0 0 0 0 20 23 2 0 0 0 0 20 51 1 0 0 0 0 21 24 2 0 0 0 0 22 26 1 0 0 0 0 22 27 2 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 28 1 0 0 0 0 26 29 2 0 0 0 0 27 30 1 0 0 0 0 27 53 1 0 0 0 0 29 31 1 0 0 0 0 29 54 1 0 0 0 0 30 31 2 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 34 60 1 0 0 0 0 35 36 2 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 M END > DB16846 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XGPBJCHFROADCK-UHFFFAOYSA-N/SDF?record_type=3d > CN1CCCN(CC1)C1=NC2=C(C=C1)C(=O)C(C(=O)NCC1=NC=C(C)N=C1)=C1SC3=CC=CC=C3N21 > InChI=1S/C27H27N7O2S/c1-17-14-29-18(15-28-17)16-30-26(36)23-24(35)19-8-9-22(33-11-5-10-32(2)12-13-33)31-25(19)34-20-6-3-4-7-21(20)37-27(23)34/h3-4,6-9,14-15H,5,10-13,16H2,1-2H3,(H,30,36) > XGPBJCHFROADCK-UHFFFAOYSA-N > C27H27N7O2S > 513.62 > 513.194694311 > 8 > 64 > 0.9545335420703636 > 56.46289292183185 > 1 > 1 > 0 > 0 > 4-(4-methyl-1,4-diazepan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-8-oxo-11-thia-1,3-diazatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-2(7),3,5,9,12,14,16-heptaene-9-carboxamide > 2.87 > 2.424209105666666 > -3.88 > 0 > 1 > 6 > 1 > 12.341316515548353 > 8.322019923199795 > 94.55999999999999 > 155.10699999999997 > 4 > 0 > 6.85e-02 g/l > N-{5-cyano-4-[(2-methoxyethyl)amino]pyridin-2-yl}-7-formyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide > 0 $$$$