122839 -OEChem-10051723543D 58 63 0 1 0 0 0 0 0999 V2000 -1.4408 -2.1176 -2.1409 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7540 -1.4291 0.7591 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8907 -1.4016 -1.7292 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2920 -3.3703 1.6392 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6534 -2.5060 -3.6052 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4937 0.4671 0.9990 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9154 2.3966 0.4628 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3562 -1.5319 2.1023 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2817 3.8683 1.0385 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7122 -3.6781 2.4834 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0459 1.4331 -0.6288 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5816 1.2236 0.7954 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4436 1.1578 -0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4001 -0.2232 1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8470 0.6001 -1.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0137 1.7108 0.8833 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9620 -0.0192 -1.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 -1.1185 1.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3340 -0.5779 -2.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0936 0.8201 0.9219 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0547 -0.9879 -1.8694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8450 -0.6361 0.9675 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3359 2.0810 -0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8828 -0.7014 1.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1548 0.9875 -1.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2806 3.0899 0.8863 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3383 -0.2771 -1.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2745 -2.4649 1.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1138 -1.3606 -3.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4112 1.2943 0.9464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7079 1.8285 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0842 -2.0411 1.8558 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9309 0.2120 -2.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5926 3.5640 0.9172 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2077 0.6487 -0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0068 -2.9223 1.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4117 -0.9629 -3.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6565 2.6665 0.9434 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6153 2.7956 0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4206 -2.5178 2.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1677 2.4814 -0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0122 1.8271 1.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9420 2.9984 0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7014 0.0046 1.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5656 1.9397 -1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4623 3.8055 0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9330 0.5351 -3.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7830 4.6333 0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2702 0.4190 -0.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1511 -3.9688 2.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0285 -1.5518 -4.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6719 3.0535 0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2148 -1.9346 -2.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1465 -2.9338 1.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3488 -2.8902 -4.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3087 0.9974 1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5190 3.0555 0.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2541 -1.8633 2.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 22 2 0 0 0 0 3 27 1 0 0 0 0 3 53 1 0 0 0 0 4 28 1 0 0 0 0 4 54 1 0 0 0 0 5 29 1 0 0 0 0 5 55 1 0 0 0 0 6 30 1 0 0 0 0 6 56 1 0 0 0 0 7 39 1 0 0 0 0 7 57 1 0 0 0 0 8 40 1 0 0 0 0 8 58 1 0 0 0 0 9 39 2 0 0 0 0 10 40 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 41 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 42 1 0 0 0 0 13 17 2 0 0 0 0 13 23 1 0 0 0 0 14 18 2 0 0 0 0 14 24 1 0 0 0 0 15 19 2 0 0 0 0 15 25 1 0 0 0 0 16 20 2 0 0 0 0 16 26 1 0 0 0 0 17 21 1 0 0 0 0 17 27 1 0 0 0 0 18 22 1 0 0 0 0 18 28 1 0 0 0 0 19 21 1 0 0 0 0 19 29 1 0 0 0 0 20 22 1 0 0 0 0 20 30 1 0 0 0 0 23 31 2 0 0 0 0 23 43 1 0 0 0 0 24 32 2 0 0 0 0 24 44 1 0 0 0 0 25 33 2 0 0 0 0 25 45 1 0 0 0 0 26 34 2 0 0 0 0 26 46 1 0 0 0 0 27 35 2 0 0 0 0 28 36 2 0 0 0 0 29 37 2 0 0 0 0 30 38 2 0 0 0 0 31 35 1 0 0 0 0 31 39 1 0 0 0 0 32 36 1 0 0 0 0 32 40 1 0 0 0 0 33 37 1 0 0 0 0 33 47 1 0 0 0 0 34 38 1 0 0 0 0 34 48 1 0 0 0 0 35 49 1 0 0 0 0 36 50 1 0 0 0 0 37 51 1 0 0 0 0 38 52 1 0 0 0 0 M END > DBMET01449 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JPMRHWLJLNKRTJ-UHFFFAOYSA-N/SDF?record_type=3d > OC(=O)C1=CC(O)=C2C(=C1)C(C1C3=CC=CC(O)=C3C(=O)C3=C(O)C=C(C=C13)C(O)=O)C1=CC=CC(O)=C1C2=O > InChI=1S/C30H18O10/c31-17-5-1-3-13-21(15-7-11(29(37)38)9-19(33)25(15)27(35)23(13)17)22-14-4-2-6-18(32)24(14)28(36)26-16(22)8-12(30(39)40)10-20(26)34/h1-10,21-22,31-34H,(H,37,38)(H,39,40) > JPMRHWLJLNKRTJ-UHFFFAOYSA-N > C30H18O10 > 538.464 > 538.08999678 > 10 > 58 > 50.59797723783652 > 0 > 6 > 0 > 0 > 9-(2-carboxy-4,5-dihydroxy-10-oxo-9,10-dihydroanthracen-9-yl)-4,5-dihydroxy-10-oxo-9,10-dihydroanthracene-2-carboxylic acid > 3.63 > 7.024373617999999 > -4.59 > 0 > 6 > -2 > 3.8288657577875855 > 3.226816277511964 > -5.617336350938641 > 189.65999999999997 > 141.15439999999998 > 3 > 0 > 1.38e-02 g/l > 9-(2-carboxy-4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-4,5-dihydroxy-10-oxo-9H-anthracene-2-carboxylic acid > 0 $$$$