101524 -OEChem-10061700053D 80 86 0 1 0 0 0 0 0999 V2000 3.2936 -4.3609 -0.4028 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1009 3.3817 -0.2281 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5372 -0.7045 0.9236 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9823 -1.2164 -2.6696 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7225 0.6227 -0.3005 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9308 0.9195 -2.5943 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9627 -0.8024 3.2658 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8406 -2.0091 0.6368 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3636 2.5952 0.7423 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5840 -1.6313 -0.0736 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8736 1.1353 -0.0113 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0101 0.3352 0.7502 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6042 0.7485 -0.1514 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0620 -1.3508 -0.2618 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3275 -0.4788 -1.4970 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8029 -0.0809 -1.5824 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5107 -0.8275 0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3062 0.4745 -0.2498 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9459 -0.4700 0.9002 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8216 -1.3361 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9830 -2.8807 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6563 0.5642 0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4334 -2.7506 0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9697 -0.5696 0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5427 1.3300 0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8255 0.8104 0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3339 0.1161 2.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1305 2.6367 0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3763 -0.8857 0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1374 1.4029 0.6702 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5442 2.4792 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5991 -4.1348 -0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1891 -3.9465 0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4383 0.4800 0.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8081 -5.2824 -0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5647 -5.1919 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3615 3.9596 0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4073 3.5830 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1689 0.6333 -0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0946 1.8091 -0.9856 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5079 5.0531 0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8707 4.8656 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1993 -0.5703 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2518 1.4094 -1.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6844 -0.4585 0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0950 0.5942 -2.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6357 -2.2360 -0.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7417 0.4047 -1.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4201 -0.9258 -1.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8667 1.3937 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4605 -1.4343 0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7974 1.0520 2.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4109 0.2967 2.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7893 0.7807 0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2640 -3.9171 0.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5034 -2.0373 -2.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4318 1.7039 -2.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7800 -0.4011 1.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6100 1.3634 1.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2559 -6.2693 -0.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1635 -6.0977 0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4201 4.1467 0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9122 -0.2033 -1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7785 1.5402 -0.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9245 1.7604 -2.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6578 2.7002 -0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1787 1.9108 -0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2136 -0.4075 4.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1095 6.0603 0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5175 5.7386 0.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3079 1.6232 -1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7991 2.3984 -1.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0230 -1.2855 -0.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7482 -1.0221 0.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0538 0.3936 -2.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6470 -0.3495 -2.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8880 0.3043 1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2789 -0.2380 -0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0513 -1.4134 0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5149 1.1690 -3.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 38 1 0 0 0 0 3 14 1 0 0 0 0 3 19 1 0 0 0 0 4 15 1 0 0 0 0 4 56 1 0 0 0 0 5 18 1 0 0 0 0 5 40 1 0 0 0 0 6 16 1 0 0 0 0 6 57 1 0 0 0 0 7 27 1 0 0 0 0 7 68 1 0 0 0 0 8 29 2 0 0 0 0 9 30 2 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 31 1 0 0 0 0 11 54 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 34 1 0 0 0 0 13 39 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 16 18 1 0 0 0 0 16 49 1 0 0 0 0 17 20 1 0 0 0 0 17 22 2 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 19 27 1 0 0 0 0 19 51 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 21 23 2 0 0 0 0 21 32 1 0 0 0 0 22 25 1 0 0 0 0 23 33 1 0 0 0 0 24 26 1 0 0 0 0 24 29 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 30 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 31 2 0 0 0 0 28 37 1 0 0 0 0 31 38 1 0 0 0 0 32 35 2 0 0 0 0 33 36 2 0 0 0 0 33 55 1 0 0 0 0 34 39 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 37 41 2 0 0 0 0 37 62 1 0 0 0 0 38 42 2 0 0 0 0 39 63 1 0 0 0 0 39 64 1 0 0 0 0 40 65 1 0 0 0 0 40 66 1 0 0 0 0 40 67 1 0 0 0 0 41 42 1 0 0 0 0 41 69 1 0 0 0 0 42 70 1 0 0 0 0 43 45 1 0 0 0 0 43 73 1 0 0 0 0 43 74 1 0 0 0 0 44 46 1 0 0 0 0 44 71 1 0 0 0 0 44 72 1 0 0 0 0 45 77 1 0 0 0 0 45 78 1 0 0 0 0 45 79 1 0 0 0 0 46 75 1 0 0 0 0 46 76 1 0 0 0 0 46 80 1 0 0 0 0 M END > DB06362 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JSKFWUPVIZYJMR-UDOAKELVSA-N/SDF?record_type=3d > CCN(CC)CCN1C(=O)C2=C(C1=O)C1=C(N([C@@H]3O[C@H](CO)[C@@H](OC)[C@H](O)[C@H]3O)C3=C(Cl)C=CC=C13)C1=C2C2=C(N1)C(Cl)=CC=C2 > InChI=1S/C33H34Cl2N4O7/c1-4-37(5-2)12-13-38-31(43)22-20-15-8-6-10-17(34)24(15)36-25(20)27-21(23(22)32(38)44)16-9-7-11-18(35)26(16)39(27)33-29(42)28(41)30(45-3)19(14-40)46-33/h6-11,19,28-30,33,36,40-42H,4-5,12-14H2,1-3H3/t19-,28-,29-,30-,33-/m1/s1 > JSKFWUPVIZYJMR-UDOAKELVSA-N > C33H34Cl2N4O7 > 669.56 > 668.1804549 > 8 > 80 > 69.42587278220864 > 1 > 4 > 0 > 0 > 5,21-dichloro-13-[2-(diethylamino)ethyl]-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaene-12,14-dione > 4.14 > 3.545569055 > -4.71 > 1 > 7 > 1 > 12.575554330090334 > 11.858901879474164 > 9.065725300069987 > 140.49 > 173.4758 > 8 > 0 > 1.32e-02 g/l > 5,21-dichloro-13-[2-(diethylamino)ethyl]-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaene-12,14-dione > 0 $$$$