9896434 -OEChem-10051722363D 54 56 0 1 0 0 0 0 0999 V2000 5.5418 -0.3863 0.0013 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.6615 -1.7314 -1.5583 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3284 -1.3374 -1.2388 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3783 -1.5046 -0.1297 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2848 0.0957 0.9216 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 2.9653 -1.7135 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8962 -1.2622 -0.1316 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5252 0.0189 1.5671 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4445 0.7562 -0.9675 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0762 2.2155 -0.2796 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7799 1.6957 0.7678 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1442 1.8593 2.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7510 0.7153 2.6553 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2171 0.2731 0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6826 0.1665 1.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2818 -0.7859 0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1741 -0.5677 0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5902 0.0125 0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0899 -1.0681 -0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0645 0.3803 1.7275 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7716 -2.0742 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4621 -0.8511 -0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9487 -0.1269 0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0459 -1.2716 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 -2.3139 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4123 2.8062 -1.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6903 3.2346 -2.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4091 -0.9419 -2.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3267 -2.2473 -0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8137 1.2756 0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6666 2.3439 0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4252 2.7981 2.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9482 1.9743 2.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1329 -0.1069 3.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3207 1.0674 3.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0816 2.1119 -0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2793 0.8427 0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4540 0.9451 2.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0943 -2.9217 -0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4843 -3.3200 -0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2700 3.8069 -3.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2021 2.3525 -2.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4082 3.8644 -1.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5917 -0.2375 -2.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3080 -0.3985 -3.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1138 -1.6114 -3.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2661 -1.7161 -0.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4987 -2.9817 -1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0175 -2.7864 0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3590 2.1677 0.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8906 1.3022 0.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6467 1.2653 -0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7581 -0.7969 -0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1146 0.7391 1.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 2 0 0 0 0 2 19 1 0 0 0 0 2 28 1 0 0 0 0 3 22 1 0 0 0 0 3 29 1 0 0 0 0 4 24 1 0 0 0 0 5 23 1 0 0 0 0 5 30 1 0 0 0 0 6 26 2 0 0 0 0 7 53 1 0 0 0 0 8 54 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 20 2 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 19 2 0 0 0 0 18 24 2 0 0 0 0 18 37 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 38 1 0 0 0 0 21 25 2 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 24 25 1 0 0 0 0 25 40 1 0 0 0 0 26 27 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > DB11872 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UGBMEXLBFDAOGL-INIZCTEOSA-N/SDF?record_type=3d > COC1=C(OC)C(OC)=C2C(CC[C@H](NC(C)=O)C3=C2C=CC(OP(O)(O)=O)=C3)=C1 > InChI=1S/C20H24NO8P/c1-11(22)21-16-8-5-12-9-17(26-2)19(27-3)20(28-4)18(12)14-7-6-13(10-15(14)16)29-30(23,24)25/h6-7,9-10,16H,5,8H2,1-4H3,(H,21,22)(H2,23,24,25)/t16-/m0/s1 > UGBMEXLBFDAOGL-INIZCTEOSA-N > C20H24NO8P > 437.385 > 437.123953735 > 7 > 54 > 42.304653242907136 > 1 > 3 > 0 > 1 > {[(8S)-8-acetamido-13,14,15-trimethoxytricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2(7),3,5,11,13-hexaen-5-yl]oxy}phosphonic acid > 1.56 > 1.6788661939999998 > -4.42 > 1 > 3 > -2 > 6.743537505270483 > 1.786075371238368 > -1.53089619037819 > 123.55000000000001 > 108.9356 > 6 > 1 > 1.65e-02 g/l > [(8S)-8-acetamido-13,14,15-trimethoxytricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2(7),3,5,11,13-hexaen-5-yl]oxyphosphonic acid > 0 $$$$