54688711 -OEChem-10051720323D 72 75 0 1 0 0 0 0 0999 V2000 -1.9595 -0.9610 1.3908 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8748 1.8287 1.3041 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9648 -0.5879 -1.5261 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6168 1.2253 2.8804 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9642 -4.2158 0.0037 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6941 0.9401 -1.7363 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3720 2.7578 -0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5704 1.5210 0.0703 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5160 4.0145 -0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3833 3.1573 0.7741 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7277 4.6033 0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5207 5.1586 -0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5367 0.3547 0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5492 1.2212 -1.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3596 0.0460 -0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4595 0.2321 -0.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1835 1.0911 1.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7927 0.1520 0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3204 -1.0891 -0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9238 -2.4036 -0.9216 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6054 -0.8253 -0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3822 -0.4228 0.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3693 -2.7506 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4042 -1.3051 0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8123 -3.4543 -0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4940 -1.8759 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4573 0.9175 0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0974 -3.1905 -0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5012 -0.8469 -0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6333 -3.4996 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3217 -2.9218 2.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1478 -3.5566 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5542 1.3756 -0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5763 0.4934 -0.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6094 2.8164 -1.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8850 2.6362 -1.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7905 4.1077 0.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2837 2.5355 0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9657 4.0670 -1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9554 3.1190 1.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9464 5.1854 1.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6168 4.6429 -0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8283 5.4825 -1.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0876 6.0273 0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9823 -0.5424 0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1847 0.5614 1.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0278 0.9013 -1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0319 2.1142 -1.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9551 0.9012 -1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7288 -0.2349 -1.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6171 -0.2951 -2.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9243 -2.6220 -1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9252 0.1944 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4909 -4.4740 -0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4935 -1.6643 0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7173 1.6534 0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3314 -1.4695 -0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1944 -3.3527 0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0198 -3.3675 -1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3096 -4.6349 0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9808 -2.2014 2.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3310 -2.8519 2.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6799 -3.9213 2.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6978 -3.4993 -1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5603 -3.1033 0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6018 -4.5565 0.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7267 3.3683 -0.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4857 3.3013 -0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6489 2.9162 -2.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5244 -5.0543 -0.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4269 0.2871 -1.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7771 1.9057 -2.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 22 1 0 0 0 0 2 8 1 0 0 0 0 2 17 1 0 0 0 0 3 16 1 0 0 0 0 3 51 1 0 0 0 0 4 17 2 0 0 0 0 5 28 1 0 0 0 0 5 70 1 0 0 0 0 6 34 1 0 0 0 0 6 71 1 0 0 0 0 6 72 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 36 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 37 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 15 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 16 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 19 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 25 1 0 0 0 0 20 52 1 0 0 0 0 21 26 2 0 0 0 0 21 53 1 0 0 0 0 22 24 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 30 1 0 0 0 0 23 31 1 0 0 0 0 23 32 1 0 0 0 0 24 29 1 0 0 0 0 25 28 2 0 0 0 0 25 54 1 0 0 0 0 26 28 1 0 0 0 0 26 55 1 0 0 0 0 27 33 2 0 0 0 0 27 56 1 0 0 0 0 29 34 2 0 0 0 0 29 57 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 M END > DB04298 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZEBFKFGJWHOOST-LJAQVGFWSA-N/SDF?record_type=3d > CC1=CC(SC2=C(O)C[C@](CCC3=CC=C(O)C=C3)(OC2=O)C2CCCC2)=C(C=C1N)C(C)(C)C > InChI=1S/C29H37NO4S/c1-18-15-25(22(16-23(18)30)28(2,3)4)35-26-24(32)17-29(34-27(26)33,20-7-5-6-8-20)14-13-19-9-11-21(31)12-10-19/h9-12,15-16,20,31-32H,5-8,13-14,17,30H2,1-4H3/t29-/m0/s1 > ZEBFKFGJWHOOST-LJAQVGFWSA-N > C29H37NO4S > 495.673 > 495.244329367 > 4 > 72 > -0.03936563229303461 > 55.734156087572856 > 1 > 3 > 0 > 0 > (6S)-3-[(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl]-6-cyclopentyl-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-5,6-dihydro-2H-pyran-2-one > 6.40 > 6.7224175216666655 > -6.08 > 1 > 0 > 4 > 0 > 9.542430570416135 > 8.415798187401645 > 3.8561348233712356 > 92.77999999999999 > 145.73650000000004 > 7 > 0 > 4.14e-04 g/l > tetrahydrofolic acid > 0 $$$$