449209 -OEChem-10051719593D 62 66 0 1 0 0 0 0 0999 V2000 -4.1534 -0.5426 -1.8273 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3874 2.1996 -0.2659 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7302 0.9962 0.5706 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2341 0.8360 0.9271 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0198 -4.9625 0.6955 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4406 0.3295 0.6062 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8245 0.3068 0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9479 -1.0327 0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3515 -1.0088 0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1187 -1.8904 0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6326 1.3212 -0.0880 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1988 1.2620 0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2447 2.7115 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1331 0.9993 -0.7301 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3686 -0.3169 -1.4987 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6499 1.3218 -0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0618 1.9117 -0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7275 -1.5639 -0.9102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0153 2.0590 -1.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0636 0.8782 0.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0979 0.9239 0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8597 0.2890 -0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3432 2.3543 -1.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4220 1.1738 0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7799 -2.2688 -1.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0916 -1.9929 0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2564 0.2719 -0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7227 1.4959 1.6855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1919 -3.4124 -1.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5035 -3.1363 0.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8777 0.8623 0.8166 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1103 1.4703 1.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5538 -3.8462 0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4223 1.1408 0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8844 0.2966 -0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7268 -1.2399 -0.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0666 -1.2704 1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0832 -1.4643 0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8383 -0.8569 1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0104 -2.1704 1.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1937 -2.8120 0.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6040 1.1189 -1.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7940 0.2563 0.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1725 1.5041 1.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2092 2.8066 -0.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3876 2.9583 1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5952 3.4819 -0.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5792 1.8384 -1.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9373 -0.1789 -2.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5639 2.4069 -2.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4115 0.3099 1.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8365 2.9287 -2.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9364 0.8345 1.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4862 -1.9432 -2.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8350 -1.4823 0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8757 -0.2109 -1.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1298 1.9718 2.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5478 -3.9608 -1.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7960 -3.4660 1.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5790 1.9270 2.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4923 1.2879 1.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3465 -5.1158 1.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 22 1 0 0 0 0 2 12 1 0 0 0 0 2 17 1 0 0 0 0 3 14 1 0 0 0 0 3 21 1 0 0 0 0 4 31 1 0 0 0 0 4 61 1 0 0 0 0 5 33 1 0 0 0 0 5 62 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 13 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 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 48 1 0 0 0 0 15 18 1 0 0 0 0 15 49 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 25 2 0 0 0 0 18 26 1 0 0 0 0 19 23 1 0 0 0 0 19 50 1 0 0 0 0 20 24 2 0 0 0 0 20 51 1 0 0 0 0 21 22 2 0 0 0 0 21 28 1 0 0 0 0 22 27 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 25 29 1 0 0 0 0 25 54 1 0 0 0 0 26 30 2 0 0 0 0 26 55 1 0 0 0 0 27 31 2 0 0 0 0 27 56 1 0 0 0 0 28 32 2 0 0 0 0 28 57 1 0 0 0 0 29 33 2 0 0 0 0 29 58 1 0 0 0 0 30 33 1 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 32 60 1 0 0 0 0 M END > DB02615 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UZOOIPXOYYJULJ-BLIZRMSTSA-N/SDF?record_type=3d > [H][C@@](C)(COC1=CC=C(C=C1)[C@]1([H])OC2=C(S[C@]1([H])C1=CC=C(O)C=C1)C=C(O)C=C2)N1CCCC1 > InChI=1S/C27H29NO4S/c1-18(28-14-2-3-15-28)17-31-23-11-6-19(7-12-23)26-27(20-4-8-21(29)9-5-20)33-25-16-22(30)10-13-24(25)32-26/h4-13,16,18,26-27,29-30H,2-3,14-15,17H2,1H3/t18-,26+,27-/m1/s1 > UZOOIPXOYYJULJ-BLIZRMSTSA-N > C27H29NO4S > 463.588 > 463.181729111 > 5 > 62 > 0.9847711672888758 > 50.69384959976413 > 1 > 2 > 0 > 0 > (2S,3R)-3-(4-hydroxyphenyl)-2-{4-[(2R)-2-(pyrrolidin-1-yl)propoxy]phenyl}-2,3-dihydro-1,4-benzoxathiin-6-ol > 5.69 > 5.034661100143959 > -5.42 > 1 > 1 > 5 > 1 > 10.15143326293955 > 9.553565175894159 > 9.002147111987181 > 62.16000000000001 > 132.456 > 6 > 0 > 1.78e-03 g/l > tetrahydrofolic acid > 0 $$$$