3815 -OEChem-10051721133D 37 42 0 0 0 0 0 0 0999 V2000 -2.3973 3.2066 -0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5964 -1.9949 -0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1882 -2.1421 -0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1215 3.7798 0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7272 1.6600 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4038 0.4405 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2585 0.3038 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8381 -0.8743 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6681 1.5681 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5570 -0.9471 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1546 3.0888 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7980 -0.0148 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5992 -0.3019 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8715 -1.4468 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5140 -1.7356 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2161 2.9194 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0158 0.7059 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8961 0.2663 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1032 -2.1181 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6608 -2.5443 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2377 0.0262 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0330 -0.5494 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2783 -1.3633 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9151 -1.9329 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7057 3.3585 0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7066 3.3597 -0.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3102 -2.9653 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7984 -3.0758 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2089 4.7911 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0101 1.7929 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0306 1.3430 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1475 -3.2031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5789 -3.6272 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1652 0.5925 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0192 -0.0924 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2390 -1.8720 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8104 -2.5492 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 8 1 0 0 0 0 2 14 1 0 0 0 0 2 27 1 0 0 0 0 3 10 1 0 0 0 0 3 15 1 0 0 0 0 3 28 1 0 0 0 0 4 11 1 0 0 0 0 4 16 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 10 2 0 0 0 0 9 16 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 17 2 0 0 0 0 13 15 1 0 0 0 0 13 18 2 0 0 0 0 14 19 2 0 0 0 0 15 20 2 0 0 0 0 17 21 1 0 0 0 0 17 30 1 0 0 0 0 18 22 1 0 0 0 0 18 31 1 0 0 0 0 19 23 1 0 0 0 0 19 32 1 0 0 0 0 20 24 1 0 0 0 0 20 33 1 0 0 0 0 21 23 2 0 0 0 0 21 34 1 0 0 0 0 22 24 2 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 M END > DB08036 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MEXUTNIFSHFQRG-UHFFFAOYSA-N/SDF?record_type=3d > O=C1NCC2=C3C(NC4=CC=CC=C34)=C3NC4=C(C=CC=C4)C3=C12 > InChI=1S/C20H13N3O/c24-20-17-12(9-21-20)15-10-5-1-3-7-13(10)22-18(15)19-16(17)11-6-2-4-8-14(11)23-19/h1-8,22-23H,9H2,(H,21,24) > MEXUTNIFSHFQRG-UHFFFAOYSA-N > C20H13N3O > 311.3367 > 311.105862053 > 1 > 37 > -9.082727405374018e-07 > 34.4178314255006 > 1 > 3 > 0 > 1 > 3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one > 3.57 > 3.034069224 > -4.77 > 0 > 0 > 6 > 0 > 13.95012938580228 > 13.099824783007975 > -1.483293649597918 > 60.68 > 93.41610000000004 > 0 > 1 > 5.28e-03 g/l > biotin > 0 $$$$