91933883 -OEChem-12152013183D 64 69 0 1 0 0 0 0 0999 V2000 2.7438 0.5245 0.0233 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0766 2.4149 0.6746 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5095 0.7447 0.7411 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9593 0.3907 0.8648 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3047 -0.9772 -1.3767 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9888 0.1872 -1.5257 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2827 -1.8232 -0.3800 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5406 2.4166 -0.7873 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1559 0.5966 -1.1200 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2957 -0.3707 -2.0426 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8538 0.8766 1.6425 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6262 0.0897 1.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6159 -1.2293 1.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5729 -2.0323 1.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7299 -1.4191 0.7951 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7189 0.0361 0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1284 0.7636 3.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5146 2.1483 0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8882 -2.1762 0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5772 -3.4072 1.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9967 1.2124 0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0792 0.5516 -0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8851 -3.5457 0.8432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 -4.1610 1.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3826 2.6467 -0.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4168 3.0080 1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1277 -0.7874 -0.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2429 1.0949 -0.8968 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3777 4.0048 -0.8501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4216 4.3663 0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1224 -1.6379 0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5244 4.8647 -0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6566 -2.2376 -1.8515 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8678 -3.2914 -1.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6422 -2.9840 -0.8376 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1567 -1.1870 -0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3883 -0.6504 -0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0299 0.4749 -0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2130 -1.1294 -1.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1547 1.6330 -1.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7525 1.9458 1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4758 -1.7415 1.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9663 1.4123 3.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2597 1.0734 3.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4092 -0.2501 3.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0032 -0.6021 0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3131 -3.9040 1.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7735 -4.1526 0.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7293 -5.2272 1.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0806 1.9891 -1.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1153 2.6378 1.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0740 4.3922 -1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1224 5.0361 1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5282 5.9221 -0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5826 -2.3172 -2.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9470 3.0808 -0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3836 2.8100 -1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0732 -4.2973 -1.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9892 -3.8505 -0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7857 1.1815 0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0736 -1.9992 -2.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1139 1.1632 -0.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2054 2.1628 -1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8766 2.3262 -0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 21 2 0 0 0 0 3 12 1 0 0 0 0 3 16 1 0 0 0 0 3 18 1 0 0 0 0 4 11 1 0 0 0 0 4 21 1 0 0 0 0 4 46 1 0 0 0 0 5 6 1 0 0 0 0 5 27 1 0 0 0 0 5 33 1 0 0 0 0 6 28 2 0 0 0 0 7 27 1 0 0 0 0 7 35 2 0 0 0 0 8 28 1 0 0 0 0 8 56 1 0 0 0 0 8 57 1 0 0 0 0 9 10 1 0 0 0 0 9 38 1 0 0 0 0 9 40 1 0 0 0 0 10 39 2 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 11 41 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 20 2 0 0 0 0 15 16 1 0 0 0 0 15 19 2 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 25 2 0 0 0 0 18 26 1 0 0 0 0 19 23 1 0 0 0 0 19 31 1 0 0 0 0 20 24 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 24 2 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 25 29 1 0 0 0 0 25 50 1 0 0 0 0 26 30 2 0 0 0 0 26 51 1 0 0 0 0 29 32 2 0 0 0 0 29 52 1 0 0 0 0 30 32 1 0 0 0 0 30 53 1 0 0 0 0 31 36 3 0 0 0 0 32 54 1 0 0 0 0 33 34 2 0 0 0 0 33 55 1 0 0 0 0 34 35 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 38 60 1 0 0 0 0 39 61 1 0 0 0 0 40 62 1 0 0 0 0 40 63 1 0 0 0 0 40 64 1 0 0 0 0 M END > DB16296 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XUMALORDVCFWKV-IBGZPJMESA-N/SDF?record_type=3d > C[C@H](NC(=O)C1=C2N=CC=CN2N=C1N)C1=CC2=C(C(=O)N1C1=CC=CC=C1)C(=CC=C2)C#CC1=CN(C)N=C1 > InChI=1S/C30H24N8O2/c1-19(34-29(39)26-27(31)35-37-15-7-14-32-28(26)37)24-16-22-9-6-8-21(13-12-20-17-33-36(2)18-20)25(22)30(40)38(24)23-10-4-3-5-11-23/h3-11,14-19H,1-2H3,(H2,31,35)(H,34,39)/t19-/m0/s1 > XUMALORDVCFWKV-IBGZPJMESA-N > C30H24N8O2 > 528.576 > 528.202222045 > 6 > 64 > -9.353747954666268e-05 > 55.486458720785876 > 1 > 2 > 0 > 0 > 2-amino-N-[(1S)-1-{8-[2-(1-methyl-1H-pyrazol-4-yl)ethynyl]-1-oxo-2-phenyl-1,2-dihydroisoquinolin-3-yl}ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide > 3.22 > 3.9879290496666675 > -4.98 > 1 > 0 > 6 > 0 > 18.570443425801763 > 10.95371774021183 > 2.2587062736213017 > 123.43999999999998 > 171.13299999999995 > 6 > 0 > 5.50e-03 g/l > 2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate > 0 $$$$