16741237 -OEChem-10051721023D 55 58 0 1 0 0 0 0 0999 V2000 1.6459 -2.8800 -0.8950 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.2409 1.2087 -0.0947 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 1.4753 0.5586 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0585 -2.1806 -0.0271 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3629 1.9140 -0.2041 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6121 -1.0057 -0.1862 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -0.6544 -0.2843 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6867 1.5508 0.1577 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3791 -0.0868 0.6586 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7654 -0.7454 0.0390 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2270 -1.7086 0.2066 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9277 -0.2514 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5855 -2.0153 -0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9405 0.6775 -0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6878 0.4453 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9905 1.8015 -0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2436 -2.1053 1.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3500 0.3634 -0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3357 0.0599 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0030 2.7910 -0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3388 1.0395 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6695 2.3836 -0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0589 0.6478 0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3659 1.0542 -0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7031 0.3883 0.9908 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6116 -1.2644 -0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7574 -1.6870 -0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1155 2.6026 -0.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6629 0.4596 0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1234 -1.3738 0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3437 -2.9041 -0.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4549 -2.3041 -0.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4648 -2.0307 -1.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9780 -2.9903 -0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8659 2.7839 -0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0018 -1.5485 2.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4556 -3.1739 1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2736 -1.9058 2.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5833 -1.3017 -0.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1180 -0.9904 0.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2592 3.8381 -0.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8958 3.1461 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3811 -1.2477 -0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7186 1.8888 -0.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4054 0.3757 -1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2842 -0.4608 1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5866 1.1020 1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6002 0.5537 0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4234 3.4515 -0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1757 2.2438 -1.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0983 2.9918 -0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4146 -0.2985 0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6533 0.8404 0.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7495 -0.0324 -0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9302 -3.7825 -0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 31 1 0 0 0 0 2 18 2 0 0 0 0 3 23 2 0 0 0 0 4 30 2 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 5 35 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 6 39 1 0 0 0 0 7 23 1 0 0 0 0 7 26 1 0 0 0 0 7 43 1 0 0 0 0 8 24 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 25 1 0 0 0 0 9 30 1 0 0 0 0 9 48 1 0 0 0 0 10 26 2 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 11 32 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 19 21 2 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 42 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 27 30 1 0 0 0 0 27 31 2 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 31 55 1 0 0 0 0 M END > DB07406 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QWFFPYQWUWLDBV-NSHDSACASA-N/SDF?record_type=3d > [H][C@]1(C)CNC(=O)C2=C1C1=CC(=CC=C1N2)C(=O)NC1=NC(=CS1)C(=O)NCCN(C)C > InChI=1S/C21H24N6O3S/c1-11-9-23-20(30)17-16(11)13-8-12(4-5-14(13)24-17)18(28)26-21-25-15(10-31-21)19(29)22-6-7-27(2)3/h4-5,8,10-11,24H,6-7,9H2,1-3H3,(H,22,29)(H,23,30)(H,25,26,28)/t11-/m0/s1 > QWFFPYQWUWLDBV-NSHDSACASA-N > C21H24N6O3S > 440.519 > 440.163059354 > 5 > 55 > 0.9697994966057969 > 47.61369513927782 > 1 > 4 > 0 > 1 > N-[2-(dimethylamino)ethyl]-2-[(4R)-4-methyl-1-oxo-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-6-amido]-1,3-thiazole-4-carboxamide > 1.87 > 1.3849254243333338 > -4.66 > 1 > 1 > 4 > 1 > 13.506737365807007 > 11.409142411449839 > 8.507248830702524 > 119.21999999999998 > 120.61569999999996 > 6 > 1 > 9.61e-03 g/l > tetrahydrofolic acid > 0 $$$$