58076382 -OEChem-02142015063D 80 83 0 1 0 0 0 0 0999 V2000 3.1372 -2.6949 0.1747 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3479 -1.6820 -0.3133 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6915 3.8384 -0.1142 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3202 -1.6485 2.4103 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1739 -0.5499 -2.1421 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1379 -0.3713 2.2884 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9450 1.9921 0.4513 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6238 0.6294 -0.2301 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9847 -0.2388 0.8977 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9808 -1.3386 0.4245 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6712 1.7189 -0.8716 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6959 -2.2310 -0.6557 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2154 -0.3075 -1.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7997 1.3103 0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6682 -0.6769 -0.1573 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2602 -1.3922 -1.8162 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2405 -0.6860 1.6584 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7068 2.4240 0.1512 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4014 0.2464 1.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2190 1.9131 0.1771 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0513 0.4519 0.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5785 -2.2278 1.6367 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4688 2.7572 -1.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8569 -3.3766 -1.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6126 2.8112 1.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4253 2.0460 -1.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2068 -1.4871 -1.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7021 2.3931 -1.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1949 -2.6264 -1.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9122 -1.0373 0.0948 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3115 -0.5636 1.4997 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1176 -1.0946 -0.8487 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0717 0.7664 1.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8574 0.2425 -0.8952 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2808 0.6904 0.5075 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4976 0.3968 1.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0777 1.2061 -1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5535 -2.7121 -0.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5652 0.2643 -2.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1127 -0.8185 -0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5612 1.7139 -0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4368 2.1418 1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9000 -0.3019 -1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8117 -2.0505 -2.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4590 -0.9520 -2.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1182 2.3567 1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2165 -0.2953 0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7431 0.6758 2.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4089 0.3969 1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0256 0.2586 0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7136 -2.8649 1.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3816 -2.9117 1.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3239 -1.6179 2.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0429 3.4341 -1.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1686 2.2874 -2.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7950 3.3620 -2.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3832 -3.9777 -0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4989 -4.0526 -1.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0874 -3.0156 -1.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1004 2.8907 2.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7350 3.8361 0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 2.4021 1.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1626 1.8498 -2.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2118 3.9912 -0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0803 2.4635 -2.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4206 2.5934 -0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6468 -3.5635 -1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -2.5156 -2.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1807 -0.3221 -0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9363 -1.3160 1.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8066 -1.3489 -1.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8219 -1.8721 -0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3873 1.0455 2.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3852 1.5621 1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2066 0.9984 -1.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7375 0.1448 -1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9947 -0.0387 0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4222 -0.0795 3.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7764 1.9277 -0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2675 2.2535 1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 15 1 0 0 0 0 2 27 1 0 0 0 0 3 18 1 0 0 0 0 3 64 1 0 0 0 0 4 17 2 0 0 0 0 5 27 2 0 0 0 0 6 31 1 0 0 0 0 6 78 1 0 0 0 0 7 35 1 0 0 0 0 7 79 1 0 0 0 0 7 80 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 22 1 0 0 0 0 11 18 1 0 0 0 0 11 23 1 0 0 0 0 11 37 1 0 0 0 0 12 16 1 0 0 0 0 12 24 1 0 0 0 0 12 38 1 0 0 0 0 13 16 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 19 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 21 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 28 2 0 0 0 0 26 63 1 0 0 0 0 27 29 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 69 1 0 0 0 0 31 33 1 0 0 0 0 31 70 1 0 0 0 0 32 34 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 33 35 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 34 35 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 35 77 1 0 0 0 0 M END > DB12825 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KPVIXBKIJXZQJX-CSOZIWFHSA-N/SDF?record_type=3d > [H][C@@]12C(=O)CC[C@]11CCC(C)[C@@]2(C)[C@@H](C[C@@](C)(C=C)[C@@H](O)[C@@H]1C)OC(=O)CS[C@@H]1CC[C@@H](N)C[C@H]1O > InChI=1S/C28H45NO5S/c1-6-26(4)14-22(34-23(32)15-35-21-8-7-18(29)13-20(21)31)27(5)16(2)9-11-28(17(3)25(26)33)12-10-19(30)24(27)28/h6,16-18,20-22,24-25,31,33H,1,7-15,29H2,2-5H3/t16?,17-,18+,20+,21+,22+,24-,25-,26+,27-,28-/m0/s1 > KPVIXBKIJXZQJX-CSOZIWFHSA-N > C28H45NO5S > 507.73 > 507.301844727 > 5 > 80 > 1.0022058801403415 > 57.33561212206502 > 1 > 3 > 0 > 0 > (1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.0^{1,8}]tetradecan-6-yl 2-{[(1R,2R,4R)-4-amino-2-hydroxycyclohexyl]sulfanyl}acetate > 3.04 > 2.901315491999999 > -5.01 > 1 > 1 > 4 > 1 > 14.799885288762322 > 14.187236721874127 > 10.076116167491891 > 109.85 > 138.8551 > 6 > 0 > 4.94e-03 g/l > (1S,2R,3S,4S,6R,7R,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.0^{1,8}]tetradecan-6-yl 2-{[(1R,2R,4R)-4-amino-2-hydroxycyclohexyl]sulfanyl}acetate > 0 $$$$