46781783 -OEChem-09181918143D 62 66 0 1 0 0 0 0 0999 V2000 -6.6954 -4.0297 0.5910 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8317 -0.6583 0.8098 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6866 -0.0044 -1.1607 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2594 0.6122 -2.1836 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1444 -1.9114 -2.6367 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7074 -1.1140 0.6847 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9989 1.7176 2.2884 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 0.0882 3.1649 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0377 4.3809 0.3550 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8281 0.7277 -1.7706 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6887 -0.5065 -1.4109 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5644 -1.5463 -1.3284 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0641 -0.0395 -0.0006 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3793 -1.0537 -0.4897 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8087 0.3795 0.7724 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2900 1.7266 -0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8171 0.4756 -0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7339 2.0733 -0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4160 2.9113 -0.8302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3562 0.3296 -0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5928 -0.1883 0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7430 -0.6462 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2335 -0.6067 1.7524 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1301 -1.8308 1.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6231 4.0163 0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8390 3.2156 0.7489 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4261 -1.6833 0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3509 0.0978 -0.9455 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7856 -0.3001 0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1270 0.6835 2.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9779 -0.7043 -0.7975 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5085 0.6009 -1.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3623 -2.7251 0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8891 -1.7381 -0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5819 -2.7497 0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5501 -0.9475 -1.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9669 -2.4477 -0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7695 0.7982 -0.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7147 -1.9201 -0.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3494 1.2763 0.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3522 1.3033 0.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2031 2.3750 -1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6883 3.2883 -1.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3399 2.7454 -0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7919 0.2341 2.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4531 -0.8532 2.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3899 -2.1750 2.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5520 -2.6376 1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5299 2.8725 1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2154 3.7079 1.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0661 4.9076 -0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8866 3.5267 0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1258 5.1049 1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3862 -0.6846 1.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9973 1.2445 -2.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9263 -2.2310 -3.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5049 -1.3472 0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2262 0.0010 -1.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8942 0.9276 -2.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1213 -3.5327 1.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8216 -1.7490 -1.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2203 1.9332 3.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 14 1 0 0 0 0 3 28 1 0 0 0 0 4 11 1 0 0 0 0 4 55 1 0 0 0 0 5 12 1 0 0 0 0 5 56 1 0 0 0 0 6 13 1 0 0 0 0 6 57 1 0 0 0 0 7 30 1 0 0 0 0 7 62 1 0 0 0 0 8 30 2 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 53 1 0 0 0 0 10 20 1 0 0 0 0 10 32 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 30 1 0 0 0 0 15 40 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 22 1 0 0 0 0 18 26 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 25 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 2 0 0 0 0 21 23 1 0 0 0 0 21 29 1 0 0 0 0 22 27 2 0 0 0 0 22 31 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 27 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 49 1 0 0 0 0 26 52 1 0 0 0 0 27 33 1 0 0 0 0 28 29 2 0 0 0 0 28 32 1 0 0 0 0 29 54 1 0 0 0 0 31 34 2 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 33 35 2 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 M END > DBMET02792 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XLMRWMPRWQUMIJ-STFXQITJSA-N/SDF?record_type=3d > [H][C@@]1(O)[C@]([H])(O)[C@]([H])(OC2=CN=C3C(CCC4=CC(Cl)=CC=C4C3=C3CCNCC3)=C2)OC([H])(C(O)=O)[C@@]1([H])O > InChI=1S/C25H27ClN2O7/c26-15-3-4-17-13(9-15)1-2-14-10-16(11-28-19(14)18(17)12-5-7-27-8-6-12)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h3-4,9-11,20-23,25,27,29-31H,1-2,5-8H2,(H,32,33)/t20-,21-,22-,23?,25+/m0/s1 > XLMRWMPRWQUMIJ-STFXQITJSA-N > C25H27ClN2O7 > 502.95 > 502.1506789 > 9 > 62 > 51.04093990961566 > 1 > 5 > 0 > 0 > (3S,4S,5S,6S)-6-{[13-chloro-2-(piperidin-4-ylidene)-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid > 1.61 > -0.7552840891593748 > -3.18 > 0 > 5 > 0 > 12.218032066791988 > 2.656751460991635 > 9.727710014515782 > 141.37 > 135.0315 > 3 > 0 > 3.29e-01 g/l > (3S,4S,5S,6S)-6-{[13-chloro-2-(piperidin-4-ylidene)-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid > 0 $$$$