-OEChem-02171214072D 40 43 0 1 0 0 0 0 0999 V2000 5.5583 3.8388 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4239 1.1741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5080 -3.3308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7249 -3.3142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5557 1.1367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5750 4.8048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5792 2.8145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5576 3.8388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2351 2.8895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4115 -1.8362 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.6078 -1.3656 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.2982 -1.3199 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5996 -0.3539 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.1186 -1.8195 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3372 -0.0541 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4448 0.1707 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.1186 -2.8312 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.3782 -2.8312 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.3149 -0.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3122 -1.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2567 -3.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9243 -0.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0053 -1.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6287 0.8869 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4789 0.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9804 -3.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1643 -0.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8672 -2.8145 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.8672 -1.7904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6071 0.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0541 1.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9278 1.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9353 1.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2219 2.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5633 3.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4239 -0.7619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3415 -2.3025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3149 -2.2275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3323 -0.0374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1310 -3.8221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 8 1 0 0 0 0 1 35 1 0 0 0 0 16 2 1 6 0 0 0 18 3 1 6 0 0 0 28 4 1 6 0 0 0 5 33 2 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 10 36 1 1 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 11 37 1 6 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 12 38 1 6 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 25 1 1 0 0 0 14 17 1 0 0 0 0 14 23 1 0 0 0 0 14 27 1 1 0 0 0 15 22 1 0 0 0 0 15 24 1 0 0 0 0 15 39 1 6 0 0 0 16 19 1 0 0 0 0 17 21 1 0 0 0 0 17 26 1 0 0 0 0 17 40 1 1 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 24 31 1 6 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 34 35 1 0 0 0 0 M END > 0 > 0 > 50065243 > 1 > LeadScope > LS-177599 > 2-(((3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxy-24-oxocholan-24-yl)amino)ethanesulfonic acid 2-(((3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxy-24-oxocholan-24-yl)amino)ethanesulphonic acid 2-((3-alpha,7-alpha,12-alpha-Trihydroxy-24-oxo-5-be ta-cholan-24-yl)amino)ethanesulfonic acid 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanic acid 24-taurine Acidum cholatauricum C26H45NO7S Cholaic acid Cholic acid taurine conjugate Cholyltaurine EINECS 201-336-2 Ethanesulfonic acid, 2-(((3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl)amino)- HSDB 832 LS-177599 N-Choloyltaurine NSC 25505 Sodium Taurocholate Taurine Cholate Taurine, N-choloyl- Taurocholate Taurocholate Sodium Taurocholic Acid > LS-177599 > http://www.leadscope.com > http://www.leadscope.com/structure_search_results.php?ss_string=LS-177599 > 6675 1 > 1 3 > 10 36 5 11 37 6 12 38 6 13 25 5 14 27 5 15 39 6 17 40 5 16 2 6 24 31 6 18 3 6 28 4 6 $$$$