47576 -OEChem-10061700033D 64 68 0 1 0 0 0 0 0999 V2000 -2.8948 -2.0278 1.1985 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.9382 -3.8853 0.9187 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6876 0.1124 -0.2679 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4534 1.4081 -1.0986 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3862 -0.7861 -1.7168 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9939 -0.2220 -0.0044 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9539 -0.5726 -0.2449 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7375 -0.3839 0.5267 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0239 2.6209 1.0621 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3204 4.6568 0.5212 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0135 0.6044 0.0149 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5040 0.3301 -1.6683 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2963 1.5874 -1.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 1.4947 1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9788 -0.5471 0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 0.4542 -1.9993 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4028 -1.0833 1.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9620 -0.0380 -1.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6607 -0.3499 1.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3379 -0.6248 -0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6119 -0.6257 -0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5498 -1.7636 0.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3227 -0.3629 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9247 -0.7334 -1.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0862 -0.1936 0.8299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7951 -1.6470 -0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0852 0.3417 -1.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6850 2.6387 1.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3598 3.8538 0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4515 -1.7008 -0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 0.2879 -1.8403 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4649 -2.7959 0.9914 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2377 -1.3953 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8089 -2.6117 0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2730 3.9052 0.9921 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4146 0.0542 2.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9472 -0.5300 -2.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7629 2.4945 -1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5958 1.6912 -2.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5601 0.9450 2.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9058 1.9223 1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6124 1.2603 -1.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9024 0.6923 -3.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6307 -0.9451 1.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6079 -2.1575 0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7126 -0.2851 -2.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9954 1.0543 -1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4357 0.7080 1.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0055 -0.7825 2.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0847 -0.2099 -1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3314 -1.7123 -1.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6880 0.5779 -0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1777 -2.4244 0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6933 1.1541 -1.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1584 1.7818 1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3686 4.1087 0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8199 -2.5000 -0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3779 1.0457 -2.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1321 -3.7456 1.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2825 -1.2369 -0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2752 4.3134 1.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4653 0.3466 2.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8030 0.8662 2.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2596 -0.8603 2.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 34 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 16 1 0 0 0 0 5 24 1 0 0 0 0 6 25 2 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 21 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 25 1 0 0 0 0 9 14 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 29 2 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 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 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 20 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 32 1 0 0 0 0 23 33 2 0 0 0 0 23 52 1 0 0 0 0 24 30 2 0 0 0 0 24 31 1 0 0 0 0 25 36 1 0 0 0 0 26 30 1 0 0 0 0 26 53 1 0 0 0 0 27 31 2 0 0 0 0 27 54 1 0 0 0 0 28 35 2 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 32 34 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 M END > DB05667 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XMAYWYJOQHXEEK-ZEQKJWHPSA-N/SDF?record_type=3d > CC(=O)N1CCN(CC1)C1=CC=C(OC[C@@H]2CO[C@](CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1 > InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1 > XMAYWYJOQHXEEK-ZEQKJWHPSA-N > C26H28Cl2N4O4 > 531.431 > 530.148760818 > 6 > 64 > 0.20953704718834593 > 54.66676747855721 > 1 > 0 > 0 > 0 > 1-[4-(4-{[(2S,4R)-2-(2,4-dichlorophenyl)-2-[(1H-imidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]ethan-1-one > 4.30 > 4.191597861333333 > -4.76 > 1 > 0 > 5 > 0 > 6.4224910616464514 > 69.06 > 138.06719999999999 > 7 > 0 > 9.31e-03 g/l > biotin > 0 $$$$