11319217 -OEChem-07092014293D 67 71 0 0 0 0 0 0 0999 V2000 -1.9061 3.6111 1.1762 P 0 0 0 0 0 0 0 0 0 0 0 0 1.0915 -3.0968 3.0243 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4147 0.8977 1.3856 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4058 -3.9831 0.2796 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5782 -4.1896 -1.4455 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9855 2.0997 0.6065 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2583 3.7918 2.0463 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7459 3.5627 2.3029 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7027 4.6719 0.1337 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4431 -1.9833 1.4572 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2418 0.1410 0.9764 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1079 -0.1912 0.8888 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6247 0.3905 -0.7044 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1997 -1.6548 -1.7765 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2341 1.6622 -0.8778 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3399 1.8561 -0.3269 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5721 -1.7705 2.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6437 -1.5035 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0172 -0.3111 2.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0905 -0.0439 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3229 -2.6704 1.9006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8245 -1.9894 0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9010 -2.0941 -0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6894 -0.9536 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4529 0.7445 0.6345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2710 -2.9265 0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9789 -0.8092 1.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8337 -0.7357 -0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2828 -3.0446 -1.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5828 1.0814 1.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6172 1.2344 -0.7398 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4367 -2.7608 -1.9341 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2530 2.5417 -1.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1380 0.3928 -1.7228 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9060 0.5621 -0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4094 3.0074 -2.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2945 0.8587 -3.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2593 2.5270 -0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9300 2.1660 -3.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0813 -5.0679 -2.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1497 3.9792 -0.7599 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3851 -2.4197 2.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3132 -2.0768 3.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4218 -2.1372 -0.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7461 -1.6134 -0.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2372 0.3309 2.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9195 -0.1872 2.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3113 0.2708 -0.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2872 0.6005 0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3817 -0.3555 2.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2199 1.1711 2.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6681 1.1247 1.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8385 -3.4131 -2.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8457 3.2056 -0.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4241 -0.6278 -1.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5658 -0.2678 -0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1254 4.0251 -2.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6996 0.2034 -3.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0516 2.5286 -4.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0699 -5.4570 -2.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0768 -4.5937 -3.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4019 -5.9249 -2.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2527 4.4480 0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1886 4.2815 -1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9396 4.3741 -1.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4933 4.6846 2.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4301 4.4047 2.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 2 0 0 0 0 2 21 2 0 0 0 0 3 25 2 0 0 0 0 4 26 2 0 0 0 0 5 29 1 0 0 0 0 5 40 1 0 0 0 0 6 30 1 0 0 0 0 7 66 1 0 0 0 0 8 67 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 21 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 25 1 0 0 0 0 12 24 1 0 0 0 0 12 27 1 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 13 28 1 0 0 0 0 13 35 1 0 0 0 0 14 28 2 0 0 0 0 14 32 1 0 0 0 0 15 38 2 0 0 0 0 16 35 2 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 22 27 2 0 0 0 0 23 24 2 0 0 0 0 23 29 1 0 0 0 0 24 28 1 0 0 0 0 25 31 1 0 0 0 0 27 50 1 0 0 0 0 29 32 2 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 32 53 1 0 0 0 0 33 36 1 0 0 0 0 33 54 1 0 0 0 0 34 37 2 0 0 0 0 34 55 1 0 0 0 0 35 56 1 0 0 0 0 36 39 2 0 0 0 0 36 57 1 0 0 0 0 37 39 1 0 0 0 0 37 58 1 0 0 0 0 38 41 1 0 0 0 0 39 59 1 0 0 0 0 40 60 1 0 0 0 0 40 61 1 0 0 0 0 40 62 1 0 0 0 0 41 63 1 0 0 0 0 41 64 1 0 0 0 0 41 65 1 0 0 0 0 M END > DB11796 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SWMDAPWAQQTBOG-UHFFFAOYSA-N/SDF?record_type=3d > COC1=CN=C(N2C=NC(C)=N2)C2=C1C(=CN2COP(O)(O)=O)C(=O)C(=O)N1CCN(CC1)C(=O)C1=CC=CC=C1 > InChI=1S/C25H26N7O8P/c1-16-27-14-32(28-16)23-21-20(19(39-2)12-26-23)18(13-31(21)15-40-41(36,37)38)22(33)25(35)30-10-8-29(9-11-30)24(34)17-6-4-3-5-7-17/h3-7,12-14H,8-11,15H2,1-2H3,(H2,36,37,38) > SWMDAPWAQQTBOG-UHFFFAOYSA-N > C25H26N7O8P > 583.498 > 583.158047823 > 10 > 67 > -1.8752875324282887 > 55.13247354638969 > 1 > 2 > 0 > 0 > ({3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-1-yl}methoxy)phosphonic acid > 0.64 > -0.12604459585711464 > -3.13 > 1 > -2 > 5 > -2 > 6.454776090866793 > 1.7505469206666673 > 0.9714787080221842 > 182.20999999999995 > 145.60099999999997 > 8 > 0 > 4.31e-01 g/l > (4R)-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one > 0 $$$$