115254 -OEChem-02282013043D 45 44 0 1 0 0 0 0 0999 V2000 -1.4490 1.9509 -1.8262 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0647 2.5353 0.3746 P 0 0 0 0 0 0 0 0 0 0 0 0 2.0103 1.0802 -0.3263 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8296 -2.8594 -1.4947 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0464 -2.9382 1.0617 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3528 2.2694 1.8020 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6235 2.7175 0.7644 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4701 3.6527 -0.4319 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0215 1.1486 1.1268 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5546 -0.6787 0.9192 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2966 -0.3035 -0.5344 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4161 -1.3346 -0.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9214 -1.6516 -0.7436 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5558 -0.0292 0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0866 -2.4993 0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1641 -1.1610 -1.7849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0574 -1.8492 0.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4006 -0.6081 2.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8617 -0.8828 1.7595 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4591 0.1140 0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7845 0.4545 -1.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6784 0.8727 -2.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4816 -0.8642 -1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0676 -0.1265 1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6169 0.1700 0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6043 -2.6859 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0771 -3.4309 -0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1378 -2.2672 0.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7011 -0.3847 -2.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2090 -0.8749 -1.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1679 -2.0890 -2.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4114 0.1757 0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0824 -3.6028 -0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0439 -1.3251 2.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2865 0.4006 2.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4587 -0.8365 2.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9784 -1.8990 1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8400 -1.1908 -0.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3487 1.3288 -1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4888 -0.1975 -2.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1744 3.0317 2.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9187 3.5673 1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1054 1.4060 -3.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1527 -0.0091 -3.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6547 2.0927 -2.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 2 0 0 0 0 3 14 1 0 0 0 0 4 13 1 0 0 0 0 4 33 1 0 0 0 0 5 17 2 0 0 0 0 6 41 1 0 0 0 0 7 42 1 0 0 0 0 9 20 2 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 32 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 M END > DB03912 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JDMUPRLRUUMCTL-VIFPVBQESA-N/SDF?record_type=3d > CC(C)(COP(O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS > InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1 > JDMUPRLRUUMCTL-VIFPVBQESA-N > C11H23N2O7PS > 358.348 > 358.096358302 > 6 > 45 > -0.006045839543858369 > 34.34334211347495 > 1 > 6 > 0 > 0 > [(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphonic acid > -0.71 > -1.6568477619999993 > -2.98 > 0 > -2 > 0 > -2 > 6.817068652524538 > 1.7936872917546842 > -2.012116793022482 > 145.19 > 81.5778 > 10 > 0 > 3.75e-01 g/l > 4'-phosphopantetheine > 0 $$$$