6323289 -OEChem-11061915363D 98100 0 1 0 0 0 0 0999 V2000 4.3669 0.5653 -1.5853 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4777 -1.6256 0.6179 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1024 1.8448 -0.9545 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7352 0.4875 -2.9864 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4310 -2.8403 0.5679 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8928 0.9244 2.4885 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8874 4.0238 2.3121 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7832 -2.2645 -0.6486 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1983 3.5925 -1.6098 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0568 0.6480 -0.6406 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5890 0.6717 0.2228 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9981 -0.1856 0.0160 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4344 2.7938 0.4754 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8257 -2.7460 0.3482 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9518 -0.4715 -1.3335 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5120 -0.4631 0.1297 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7307 0.0659 -2.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1213 1.0731 -1.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6363 -0.2491 -0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8229 -1.7796 0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3394 1.2916 1.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9662 0.4748 -0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3368 -2.7911 0.8931 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5827 -3.5168 -0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6448 -2.2829 1.5461 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3817 2.3847 1.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2652 0.5420 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1750 -1.5715 -0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2901 -2.5966 -1.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7327 -4.0267 -1.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3473 -1.5363 2.8558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6181 -3.3996 1.8406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1066 3.1477 2.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1049 1.9843 0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2009 -2.2917 0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1750 3.7439 1.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8351 -3.6099 1.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2873 4.5047 0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4469 -2.7935 0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1722 3.5535 -0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0417 2.5925 0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2932 1.2332 -0.2346 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6740 -2.0353 -0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2386 1.3037 -1.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3002 -0.8662 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5393 0.9537 -1.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2434 0.4226 -0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3879 1.1194 -2.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2268 -1.4648 -1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3091 -0.3272 0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0196 -0.7483 -2.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9523 0.5169 -3.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4576 2.0949 -1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0292 1.0360 -1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 -1.2603 -1.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3321 -0.2900 0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7918 1.4965 -0.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2590 0.5463 -1.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1913 -3.4449 1.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2185 -4.3908 -0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1126 -1.5203 0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0116 0.1045 0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6772 0.5172 -1.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4600 -1.6369 -1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2561 -2.1488 -0.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6129 -1.6321 -1.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1107 -3.1324 -1.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6185 -2.3437 -2.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2904 -4.6377 -0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4938 -4.7083 -1.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3533 -3.2546 -1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7331 -0.6487 2.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8140 -2.1751 3.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2737 -1.1980 3.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2940 -4.1040 2.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4799 3.1835 3.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6010 2.6037 -0.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5647 2.0582 1.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0942 2.4305 0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1465 -3.3699 0.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0153 -2.1397 1.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2267 -1.9880 0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4248 -4.4446 1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8975 5.0164 1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8915 5.2638 -0.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5272 2.4059 1.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9832 3.1021 0.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2832 -3.2303 1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7011 0.5638 0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4570 -2.7322 -0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0972 -1.7491 -1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8117 1.6950 -2.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8963 -1.1012 0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4581 0.6619 0.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8014 1.1551 0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8230 1.5466 -3.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2323 1.7877 -2.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7820 0.1521 -2.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 15 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 23 1 0 0 0 0 5 20 2 0 0 0 0 6 21 2 0 0 0 0 7 33 1 0 0 0 0 7 36 1 0 0 0 0 8 39 2 0 0 0 0 9 40 2 0 0 0 0 10 42 1 0 0 0 0 10 94 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 26 1 0 0 0 0 13 36 2 0 0 0 0 14 39 1 0 0 0 0 14 43 1 0 0 0 0 14 88 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 49 1 0 0 0 0 16 20 1 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 22 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 21 26 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 59 1 0 0 0 0 24 29 1 0 0 0 0 24 30 1 0 0 0 0 24 60 1 0 0 0 0 25 31 1 0 0 0 0 25 32 1 0 0 0 0 25 61 1 0 0 0 0 26 33 2 0 0 0 0 27 34 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 35 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 32 37 2 0 0 0 0 32 75 1 0 0 0 0 33 76 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 34 79 1 0 0 0 0 35 80 1 0 0 0 0 35 81 1 0 0 0 0 35 82 1 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 37 83 1 0 0 0 0 38 40 1 0 0 0 0 38 84 1 0 0 0 0 38 85 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 86 1 0 0 0 0 41 87 1 0 0 0 0 42 44 1 0 0 0 0 42 89 1 0 0 0 0 43 45 1 0 0 0 0 43 90 1 0 0 0 0 43 91 1 0 0 0 0 44 46 2 0 0 0 0 44 92 1 0 0 0 0 45 47 2 0 0 0 0 45 93 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 47 95 1 0 0 0 0 48 96 1 0 0 0 0 48 97 1 0 0 0 0 48 98 1 0 0 0 0 M END > DB01764 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SUYRLXYYZQTJHF-VMBLUXKRSA-N/SDF?record_type=3d > CCN(CC)CCS(=O)(=O)[C@@H]1CCN2[C@H]1C(=O)O[C@H](C(C)C)[C@H](C)\C=C\C(=O)NC\C=C\C(\C)=C\[C@@H](O)CC(=O)CC1=NC(=CO1)C2=O > InChI=1S/C34H50N4O9S/c1-7-37(8-2)16-17-48(44,45)28-13-15-38-31(28)34(43)47-32(22(3)4)24(6)11-12-29(41)35-14-9-10-23(5)18-25(39)19-26(40)20-30-36-27(21-46-30)33(38)42/h9-12,18,21-22,24-25,28,31-32,39H,7-8,13-17,19-20H2,1-6H3,(H,35,41)/b10-9+,12-11+,23-18+/t24-,25-,28-,31-,32-/m1/s1 > SUYRLXYYZQTJHF-VMBLUXKRSA-N > C34H50N4O9S > 690.85 > 690.32985038 > 9 > 98 > 72.40623617708394 > 1 > 2 > 0 > 0 > (6R,7S,10R,11R,12E,17E,19E,21S)-6-[2-(diethylamino)ethanesulfonyl]-21-hydroxy-11,19-dimethyl-10-(propan-2-yl)-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.0^{3,7}]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14,23-tetrone > 2.57 > 1.581890930999999 > -3.98 > 1 > 3 > 1 > 14.65968464257201 > 13.17429381978361 > 7.087898290600442 > 176.42 > 182.83980000000003 > 7 > 0 > 7.16e-02 g/l > 3-carbamoyl-1-[(2R,3R,4S,5R)-5-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-{imidazo[2,1-f]purin-3-yl}oxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1lambda5-pyridin-1-ylium > 0 $$$$