9872780 -OEChem-12152013123D 65 68 0 1 0 0 0 0 0999 V2000 -6.3528 2.6709 0.2570 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2407 1.6602 -1.3737 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1256 0.7822 0.5478 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5645 -3.7760 -0.4428 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0214 -3.0405 0.0705 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5268 -0.8845 0.6907 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5474 0.6156 -1.9557 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2704 -1.5174 0.0840 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4011 -2.3925 -0.5844 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9632 -0.0146 0.1985 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7788 2.6243 0.4769 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0116 -1.1319 -0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2396 -0.0648 0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3303 -2.2763 0.9379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8502 -1.7097 0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2585 -1.4177 0.0506 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8693 -2.0784 0.7146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7870 -0.2233 0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0378 -2.6379 -0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8263 1.1831 0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1930 1.3715 0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1896 -0.9274 1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1719 -2.6736 -0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1771 -1.1126 1.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1947 -2.8587 -0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3908 -0.9214 -0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9755 0.3188 -0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2369 -3.4933 -1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7272 -1.7309 0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1354 0.8973 -0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9467 3.0650 -0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2132 3.4964 1.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7608 2.3024 -0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7219 3.1640 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4599 2.7159 -0.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3805 -3.4233 0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3705 4.4838 0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1084 4.0356 -0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0637 4.9195 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5685 -3.3401 0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5610 -2.0786 1.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0755 -1.6732 -1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2029 2.0059 0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6867 -0.2262 1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6108 -3.2397 -1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6847 -0.5131 2.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7289 -3.5971 -0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0491 -1.7134 -0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0472 0.4210 -0.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9884 -3.7377 -0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6487 -4.3948 -1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7146 -3.2044 -2.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6809 0.3276 1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0787 4.1499 -0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8563 2.8364 -1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8538 2.5936 0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9441 4.2429 1.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9121 2.9354 2.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3463 4.0369 1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6444 -3.2609 1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0505 -2.8629 -0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4771 -4.4887 0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1025 5.1856 0.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0944 4.3916 -0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7898 5.9471 0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 35 1 0 0 0 0 3 18 2 0 0 0 0 4 19 2 0 0 0 0 5 29 1 0 0 0 0 5 36 1 0 0 0 0 6 29 2 0 0 0 0 7 30 2 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 12 1 0 0 0 0 9 19 1 0 0 0 0 9 28 1 0 0 0 0 10 16 1 0 0 0 0 10 30 1 0 0 0 0 10 53 1 0 0 0 0 11 21 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 2 0 0 0 0 12 26 1 0 0 0 0 13 18 1 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 29 1 0 0 0 0 16 42 1 0 0 0 0 17 24 2 0 0 0 0 17 25 1 0 0 0 0 20 21 2 0 0 0 0 20 43 1 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 25 2 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 30 33 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 37 1 0 0 0 0 35 38 2 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 37 39 2 0 0 0 0 37 63 1 0 0 0 0 38 39 1 0 0 0 0 38 64 1 0 0 0 0 39 65 1 0 0 0 0 M END > DB16119 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MMHHPKCJJIFLBQ-QFIPXVFZSA-N/SDF?record_type=3d > COC(=O)[C@H](CC1=CC=C(C=C1)N1C(=O)N(C)C2=C(C=C(C=C2)N(C)C)C1=O)NC(=O)C1=C(Cl)C=CC=C1Cl > InChI=1S/C28H26Cl2N4O5/c1-32(2)18-12-13-23-19(15-18)26(36)34(28(38)33(23)3)17-10-8-16(9-11-17)14-22(27(37)39-4)31-25(35)24-20(29)6-5-7-21(24)30/h5-13,15,22H,14H2,1-4H3,(H,31,35)/t22-/m0/s1 > MMHHPKCJJIFLBQ-QFIPXVFZSA-N > C28H26Cl2N4O5 > 569.44 > 568.1280254 > 5 > 65 > 0.00015480389594819716 > 58.164692781498175 > 1 > 1 > 0 > 0 > methyl (2S)-2-[(2,6-dichlorophenyl)formamido]-3-{4-[6-(dimethylamino)-1-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl]phenyl}propanoate > 4.10 > 4.732065706333333 > -5.54 > 1 > 0 > 4 > 0 > 12.527490976254434 > 3.1980987945019224 > 99.25999999999999 > 149.5461999999999 > 8 > 0 > 1.65e-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 $$$$