6675 -OEChem-10051720333D 80 83 0 1 0 0 0 0 0999 V2000 -6.6381 2.6058 -0.0939 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0939 -0.9040 -2.0644 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4583 2.2590 1.2092 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8628 3.1997 -2.2641 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8064 -1.9982 0.5794 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3042 3.4949 1.1004 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0700 3.1419 -1.3716 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2333 2.3988 0.2071 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8613 -0.2685 -0.9712 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7797 -1.6430 0.2650 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1620 -0.2810 0.8904 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6583 -0.1683 1.2221 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4856 -0.3600 -0.0936 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0375 -0.2580 0.1737 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7527 -1.4308 0.1469 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5446 -1.8155 -1.0629 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0662 -1.6458 -0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3550 1.1123 0.8601 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1505 -0.1064 2.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0006 1.1569 1.9305 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1359 -0.7594 1.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5074 1.3444 2.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8794 -0.3682 -1.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0983 -2.8553 1.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5863 -2.6677 -0.1557 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2479 2.3089 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5271 -1.4123 1.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7252 0.8185 -2.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0886 2.1173 -1.3673 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0724 -2.4914 0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4748 -3.0242 -1.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7691 -1.3852 -0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2475 -1.2767 -0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2635 0.0563 -0.8442 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5137 1.1053 0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9365 0.5081 0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9177 -0.9666 1.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2097 0.4724 -0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9452 -0.6785 -0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3831 -2.8193 -1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5334 -1.6334 -1.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4489 -2.5297 -0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4048 1.0878 1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0122 0.9488 2.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4822 -0.6081 2.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5211 1.1678 2.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4861 -1.4776 2.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9175 -0.0051 1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7072 2.3529 2.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8439 0.6497 2.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9434 -0.4427 -0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6546 -1.2946 -1.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 -3.8010 0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1506 -2.8970 1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5137 -2.8517 2.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2458 -3.5292 0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2132 2.4950 -0.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5673 3.2281 0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9882 -1.4679 2.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4309 -2.3854 0.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5884 -1.2877 1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3738 0.6854 -2.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7055 0.8711 -2.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1545 2.1137 -1.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5896 -1.0916 -2.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2030 -2.3262 1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5911 -3.4403 0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6655 3.0679 1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2585 -3.7324 -1.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5288 -3.5240 -1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5547 -2.1490 -2.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0998 4.0200 -1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3139 -0.4089 -0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7021 -1.5791 -1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3070 0.2783 -1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5969 0.4123 -1.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8227 -0.8552 -0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5806 1.3470 0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1992 0.7470 1.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0332 3.2468 2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 1 8 2 0 0 0 0 1 35 1 0 0 0 0 2 16 1 0 0 0 0 2 65 1 0 0 0 0 3 20 1 0 0 0 0 3 68 1 0 0 0 0 4 29 1 0 0 0 0 4 72 1 0 0 0 0 5 33 2 0 0 0 0 6 80 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 9 75 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 38 1 0 0 0 0 14 18 1 0 0 0 0 14 23 1 0 0 0 0 14 27 1 0 0 0 0 15 21 1 0 0 0 0 15 25 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 22 1 0 0 0 0 18 26 1 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 28 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 30 1 0 0 0 0 25 31 1 0 0 0 0 25 56 1 0 0 0 0 26 29 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 29 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 64 1 0 0 0 0 30 32 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 32 33 1 0 0 0 0 32 73 1 0 0 0 0 32 74 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 78 1 0 0 0 0 35 79 1 0 0 0 0 M END > DB04348 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WBWWGRHZICKQGZ-HZAMXZRMSA-N/SDF?record_type=3d > [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(=O)NCCS(O)(=O)=O > InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 > WBWWGRHZICKQGZ-HZAMXZRMSA-N > C26H45NO7S > 515.703 > 515.291673489 > 7 > 80 > -0.9999998882009581 > 57.34608736471165 > 1 > 5 > 0 > 0 > 2-[(4R)-4-[(1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11S,11aR)-4,7,11-trihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanamido]ethane-1-sulfonic acid > 0.79 > -0.2443067183096018 > -3.83 > 1 > -1 > 4 > -1 > 15.402104140110847 > -0.8802770884096509 > -0.053328131348413986 > 144.16 > 132.19449999999998 > 7 > 0 > 7.71e-02 g/l > tetrahydrofolic acid > 0 $$$$