449208 -OEChem-10051720013D 62 66 0 1 0 0 0 0 0999 V2000 4.2651 -0.5083 1.7473 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4176 1.9904 0.5003 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7039 1.0162 -0.5725 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1937 1.0558 -1.1264 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1595 -5.0329 -0.6996 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4623 0.0994 -0.3593 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8430 0.0661 0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5624 0.4496 -1.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5808 -0.6408 -1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7372 -0.3918 -2.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6360 1.0361 0.3875 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2208 1.0357 -0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6411 0.6720 1.8724 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1543 0.9782 0.7484 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4629 -0.3405 1.4860 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6573 1.2502 0.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0797 1.7476 0.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8445 -1.6002 0.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0339 1.9490 1.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0800 0.7989 -0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0724 0.9923 -0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8909 0.3695 0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3373 2.1981 1.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4509 1.0482 -0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9492 -2.3493 1.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1773 -1.9963 -0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2817 0.4036 0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6365 1.6032 -1.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3821 -3.5045 1.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6101 -3.1512 -0.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8421 1.0326 -0.9675 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0190 1.6284 -1.9175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7126 -3.9054 -0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2555 1.0743 0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9591 -0.4934 1.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6683 0.1900 -2.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7855 1.5142 -1.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6483 -1.7181 -0.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5990 -0.2560 -1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3087 0.1215 -3.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3921 -1.3482 -2.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0325 2.0585 0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8074 0.0216 -0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2174 1.3320 -1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9467 1.3065 2.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3349 -0.3684 2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6244 0.8159 2.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5907 1.8239 1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0634 -0.2333 2.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6011 2.3024 2.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3857 0.2598 -1.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8220 2.7423 2.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9853 0.7039 -1.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6805 -2.0496 2.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8805 -1.4506 -1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9442 -0.0687 0.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9998 2.0699 -2.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3167 -4.0874 1.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8779 -3.4550 -1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4401 2.1148 -2.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4063 1.5292 -1.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4986 -5.1594 -1.6024 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 > DB02715 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UZOOIPXOYYJULJ-RHLLTPQKSA-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+/m0/s1 > UZOOIPXOYYJULJ-RHLLTPQKSA-N > C27H29NO4S > 463.588 > 463.181729111 > 5 > 62 > 0.9847711672888758 > 50.68798282407279 > 1 > 2 > 0 > 0 > (2S,3R)-3-(4-hydroxyphenyl)-2-{4-[(2S)-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 $$$$