3047770 -OEChem-12152013163D 73 78 0 1 0 0 0 0 0999 V2000 -4.0528 -2.5782 1.8689 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6392 0.0536 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3449 1.6824 2.0532 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2231 -2.1658 2.3087 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3613 1.7084 0.1290 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7706 0.0392 0.0501 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7819 1.2764 -0.2251 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8135 -0.8643 0.1328 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8639 2.5201 -0.9468 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7454 1.3398 -1.5417 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1471 -0.3804 0.8484 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6271 -0.5585 0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5849 1.0754 0.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1720 0.4665 0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7013 2.0321 0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8084 -1.2648 -0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6207 0.3546 0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9989 1.3811 0.9144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0829 -1.8731 1.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0402 3.4723 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6811 -2.2796 0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5245 -1.0430 -1.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4146 0.6401 1.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2113 -0.0368 -0.8777 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3947 0.1424 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8025 0.5339 1.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5992 -0.1429 -0.9686 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2761 -3.0809 -0.7643 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1195 -1.8446 -2.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6454 1.0390 -0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5288 -1.0786 0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9953 -2.8635 -2.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9048 0.4507 -0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5150 -3.9583 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1767 1.4962 -0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4433 2.3621 -0.6868 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9239 -2.3589 0.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0206 1.2230 -0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6137 3.0435 -0.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5483 -4.6893 -1.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8415 1.8570 0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2113 2.0760 0.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0780 1.5612 -1.5966 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8488 1.9274 -0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4260 -0.6249 1.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 2.4496 -0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4771 4.1277 0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1016 3.6972 0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7784 3.7304 -1.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8469 -0.2583 -1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9680 0.9465 2.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6046 -0.2632 -1.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4096 0.7597 2.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0465 -0.4495 -1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9609 -3.8791 -0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9008 -1.6754 -3.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3347 1.0255 -1.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4583 -3.4874 -2.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1314 -4.4956 0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5281 -3.8936 0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4676 2.8262 -0.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7007 -3.1155 0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2323 -2.7409 -0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3852 -2.2441 1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0347 0.8442 -0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5724 4.0867 -1.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9367 -5.7041 -0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4555 -4.7439 -1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1767 -4.1535 -1.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4185 1.9910 1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7825 2.3621 1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5273 1.4322 -2.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9154 2.0929 -0.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 19 1 0 0 0 0 2 34 1 0 0 0 0 3 18 2 0 0 0 0 4 19 2 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 46 1 0 0 0 0 6 25 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 18 1 0 0 0 0 7 35 1 0 0 0 0 7 57 1 0 0 0 0 8 31 2 0 0 0 0 8 33 1 0 0 0 0 9 38 2 0 0 0 0 9 39 1 0 0 0 0 10 35 1 0 0 0 0 10 43 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 45 1 0 0 0 0 12 14 2 0 0 0 0 12 19 1 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 2 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 28 2 0 0 0 0 22 29 1 0 0 0 0 22 50 1 0 0 0 0 23 26 1 0 0 0 0 23 51 1 0 0 0 0 24 27 2 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 32 1 0 0 0 0 28 55 1 0 0 0 0 29 32 2 0 0 0 0 29 56 1 0 0 0 0 30 33 2 0 0 0 0 30 36 1 0 0 0 0 31 37 1 0 0 0 0 32 58 1 0 0 0 0 33 38 1 0 0 0 0 34 40 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 35 41 2 0 0 0 0 36 39 2 0 0 0 0 36 61 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 38 65 1 0 0 0 0 39 66 1 0 0 0 0 40 67 1 0 0 0 0 40 68 1 0 0 0 0 40 69 1 0 0 0 0 41 42 1 0 0 0 0 41 70 1 0 0 0 0 42 44 2 0 0 0 0 42 71 1 0 0 0 0 43 44 1 0 0 0 0 43 72 1 0 0 0 0 44 73 1 0 0 0 0 M END > DB16237 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ODRYSCQFUGFOSU-SSEXGKCCSA-N/SDF?record_type=3d > CCOC(=O)C1=C(NC(C)=C([C@H]1C1=CC=CC=C1Cl)C(=O)NC1=NC=CC=C1)C1=CC=C(C=C1)N1C(C)=NC2=C1C=CN=C2 > InChI=1S/C34H29ClN6O3/c1-4-44-34(43)31-30(24-9-5-6-10-25(24)35)29(33(42)40-28-11-7-8-17-37-28)20(2)38-32(31)22-12-14-23(15-13-22)41-21(3)39-26-19-36-18-16-27(26)41/h5-19,30,38H,4H2,1-3H3,(H,37,40,42)/t30-/m1/s1 > ODRYSCQFUGFOSU-SSEXGKCCSA-N > C34H29ClN6O3 > 605.1 > 604.1989665 > 6 > 73 > 0.05483180126647461 > 64.4822147174932 > 1 > 2 > 0 > 0 > ethyl (4R)-4-(2-chlorophenyl)-6-methyl-2-(4-{2-methyl-1H-imidazo[4,5-c]pyridin-1-yl}phenyl)-5-[(pyridin-2-yl)carbamoyl]-1,4-dihydropyridine-3-carboxylate > 5.83 > 4.709172498333334 > -5.57 > 1 > 0 > 6 > 0 > 18.343631862869895 > 12.03550436011311 > 4.828953721560109 > 111.03 > 182.11009999999996 > 8 > 0 > 1.63e-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 $$$$