9870520 -OEChem-10051722443D 67 70 0 1 0 0 0 0 0999 V2000 0.0220 3.1836 -0.4749 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0297 0.5870 2.0944 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3420 -0.2558 -0.7947 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5367 1.2462 0.5072 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3580 -1.7858 0.4507 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9702 -1.4298 0.6498 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8467 -1.9254 0.1977 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2390 -1.7934 0.7356 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9560 0.0644 -1.7576 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6860 4.9822 1.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6904 2.5615 1.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7269 3.5361 0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0736 5.6161 0.8525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3137 4.9679 2.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3666 5.8027 0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3434 0.9487 -0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5709 0.3763 1.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2732 -0.8593 0.2042 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7573 -0.3574 -0.9791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4992 -1.5322 -0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7653 2.0000 -1.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4966 -0.5936 -2.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5168 1.7598 -2.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6172 -2.4747 0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8721 0.4622 -2.9772 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2143 -1.0802 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3463 -3.8050 0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4251 -4.6405 0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6280 -1.7265 0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8704 -2.7682 0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7145 -4.1200 0.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0946 -0.8696 -0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4935 -2.5191 1.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4645 -0.8034 -0.7605 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8634 -2.4528 0.9592 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3489 -1.5949 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3114 1.2931 -2.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4440 2.4800 2.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7268 2.8990 1.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4188 5.5498 -0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8259 5.1269 1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0566 6.6754 1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1665 5.9852 2.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6130 4.4071 2.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0931 4.5037 3.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4138 6.8324 0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3649 5.3623 0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1375 5.8467 -0.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1549 -0.6031 -0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5154 3.0374 -1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7940 -1.6005 -2.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9414 -2.0958 1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8163 2.5895 -3.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4482 0.2724 -3.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3414 -4.2123 0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9597 -2.4410 1.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2619 -5.6958 0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8553 -2.3131 0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5703 -4.7528 0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4479 -0.2499 -1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1259 -3.1905 1.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5521 -3.0690 1.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4187 -1.5524 -0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9415 -0.0262 -1.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3822 1.1182 -2.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9663 1.8803 -2.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0979 1.9004 -1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 17 2 0 0 0 0 3 26 2 0 0 0 0 4 11 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 20 2 0 0 0 0 6 18 1 0 0 0 0 6 26 1 0 0 0 0 6 52 1 0 0 0 0 7 24 1 0 0 0 0 7 30 2 0 0 0 0 8 26 1 0 0 0 0 8 29 1 0 0 0 0 8 56 1 0 0 0 0 9 34 1 0 0 0 0 9 37 1 0 0 0 0 9 64 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 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 15 48 1 0 0 0 0 16 19 1 0 0 0 0 16 21 2 0 0 0 0 17 18 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 20 24 1 0 0 0 0 21 23 1 0 0 0 0 21 50 1 0 0 0 0 22 25 1 0 0 0 0 22 51 1 0 0 0 0 23 25 2 0 0 0 0 23 53 1 0 0 0 0 24 27 2 0 0 0 0 25 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 31 2 0 0 0 0 28 57 1 0 0 0 0 29 32 1 0 0 0 0 29 33 2 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 32 34 2 0 0 0 0 32 60 1 0 0 0 0 33 35 1 0 0 0 0 33 61 1 0 0 0 0 34 36 1 0 0 0 0 35 36 2 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 M END > DB12355 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YDZYKNJZCVIKPP-VWLOTQADSA-N/SDF?record_type=3d > CNC1=CC(NC(=O)N[C@@H]2N=C(C3=CC=CC=N3)C3=CC=CC=C3N(CC(=O)C(C)(C)C)C2=O)=CC=C1 > InChI=1S/C28H30N6O3/c1-28(2,3)23(35)17-34-22-14-6-5-12-20(22)24(21-13-7-8-15-30-21)32-25(26(34)36)33-27(37)31-19-11-9-10-18(16-19)29-4/h5-16,25,29H,17H2,1-4H3,(H2,31,33,37)/t25-/m0/s1 > YDZYKNJZCVIKPP-VWLOTQADSA-N > C28H30N6O3 > 498.587 > 498.23793885 > 6 > 67 > 52.731494366274724 > 1 > 3 > 0 > 0 > 3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-(pyridin-2-yl)-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]-1-[3-(methylamino)phenyl]urea > 3.45 > 4.051067272333335 > -5.04 > 1 > 4 > 0 > 18.342308945989018 > 13.244550713110428 > 4.307700007135781 > 115.79 > 143.4416 > 7 > 1 > 4.52e-03 g/l > 3-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-(pyridin-2-yl)-3H-1,4-benzodiazepin-3-yl]-1-[3-(methylamino)phenyl]urea > 0 $$$$