34457 -OEChem-10051722533D 89 93 0 1 0 0 0 0 0999 V2000 -5.0195 -1.9184 3.7569 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3498 -5.5477 -0.6849 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6184 3.9487 -0.5621 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3467 -1.1989 0.2667 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7242 3.8688 1.9285 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3474 3.4032 -0.2443 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5871 -2.7109 -2.5529 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8266 3.7590 -2.4723 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2752 -3.1143 0.9965 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5923 1.8605 0.7368 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1151 1.9543 0.9792 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7968 0.5876 1.1429 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5761 -0.2461 -0.1684 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2493 3.3749 0.6885 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3799 1.0750 -0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2318 2.9771 2.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0688 -0.3082 -0.5719 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3416 -1.6282 -0.1325 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1108 3.9954 1.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2960 0.7672 1.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8244 1.1910 1.9103 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0411 -0.5610 1.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8054 -1.3312 0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2100 3.6897 0.8255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7942 -2.6238 0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2240 -2.3240 -1.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8406 -1.6778 -0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0019 3.7718 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2503 -2.6702 -2.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6362 -2.3818 -1.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1708 3.4378 -1.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5802 3.0522 -0.9556 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3842 2.4768 -2.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7900 1.1902 -2.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6541 0.0536 -1.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7012 -0.8529 -1.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4813 -0.0920 -0.9939 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5754 -1.9050 -0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3554 -1.1440 -0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4025 -2.0505 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4417 -3.6398 1.6777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9743 -3.6871 1.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1179 -2.5624 2.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3431 -4.2583 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5801 2.4239 0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3556 0.0571 1.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0521 0.3404 -0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3056 0.9475 -0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7803 1.6417 -1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2123 3.4639 2.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0803 2.5122 3.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9888 -0.7065 -1.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5553 4.1854 2.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5528 4.9482 1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7521 1.4142 0.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4276 1.2739 2.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2297 0.2171 2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2276 1.0360 1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8391 1.7950 2.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1085 -0.3636 1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7106 -1.1531 2.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4915 -3.4582 1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8454 -3.0755 0.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6309 -2.1595 1.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2266 -2.5868 -1.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5744 4.9170 -0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4307 -1.2358 -0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8645 -1.4418 -0.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9479 4.8030 -0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5798 3.0894 -1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0930 -3.1778 -3.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5540 2.3442 -0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0737 3.9610 -0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4601 3.2250 -2.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4062 2.2792 -1.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4250 0.8651 -3.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8126 1.3926 -3.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6189 -0.7507 -2.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6521 0.5983 -1.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4068 -2.5975 -0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4318 -1.2096 0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1665 -4.4715 2.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1521 -4.0742 0.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0548 -4.4900 2.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3091 -2.9472 1.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9813 -2.9860 3.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4754 -1.7156 1.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3736 -4.7050 0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1736 -3.5118 -0.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 1 43 1 0 0 0 0 2 44 1 0 0 0 0 3 14 1 0 0 0 0 3 66 1 0 0 0 0 4 17 1 0 0 0 0 4 67 1 0 0 0 0 5 24 2 0 0 0 0 6 28 1 0 0 0 0 6 31 1 0 0 0 0 7 30 2 0 0 0 0 8 31 2 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 12 46 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 47 1 0 0 0 0 14 19 1 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 19 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 18 23 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 22 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 23 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 29 2 0 0 0 0 26 65 1 0 0 0 0 27 30 1 0 0 0 0 27 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 30 1 0 0 0 0 29 71 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 33 34 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 34 35 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 36 78 1 0 0 0 0 37 39 2 0 0 0 0 37 79 1 0 0 0 0 38 40 2 0 0 0 0 38 80 1 0 0 0 0 39 40 1 0 0 0 0 39 81 1 0 0 0 0 41 43 1 0 0 0 0 41 82 1 0 0 0 0 41 83 1 0 0 0 0 42 44 1 0 0 0 0 42 84 1 0 0 0 0 42 85 1 0 0 0 0 43 86 1 0 0 0 0 43 87 1 0 0 0 0 44 88 1 0 0 0 0 44 89 1 0 0 0 0 M END > DB12832 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HFVNWDWLWUCIHC-GUPDPFMOSA-N/SDF?record_type=3d > [H][C@@]12CC[C@](O)(C(=O)COC(=O)CCCC3=CC=C(C=C3)N(CCCl)CCCl)[C@@]1(C)C[C@]([H])(O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C > InChI=1S/C35H45Cl2NO6/c1-33-14-12-26(39)20-24(33)8-11-27-28-13-15-35(43,34(28,2)21-29(40)32(27)33)30(41)22-44-31(42)5-3-4-23-6-9-25(10-7-23)38(18-16-36)19-17-37/h6-7,9-10,12,14,20,27-29,32,40,43H,3-5,8,11,13,15-19,21-22H2,1-2H3/t27-,28-,29-,32+,33-,34-,35-/m0/s1 > HFVNWDWLWUCIHC-GUPDPFMOSA-N > C35H45Cl2NO6 > 646.65 > 645.2623936 > 6 > 89 > 69.68301825722918 > 0 > 2 > 0 > 0 > 2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl]-2-oxoethyl 4-{4-[bis(2-chloroethyl)amino]phenyl}butanoate > 5.29 > 5.874616031000002 > -6.00 > 1 > 5 > 0 > 14.77527922376445 > 12.610182954084017 > 1.7225653744169085 > 104.14000000000001 > 174.6839 > 13 > 0 > 6.42e-04 g/l > prednimustine > 0 $$$$