170361 -OEChem-02122017383D 29 32 0 1 0 0 0 0 0999 V2000 2.8074 0.0000 1.5899 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7478 -1.3914 0.1019 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7476 1.3915 0.1017 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1814 -1.1870 -0.5669 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1814 1.1869 -0.5668 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7468 -0.0001 -1.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7633 -0.6995 -0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7633 0.6995 -0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9163 -1.2371 0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 1.2370 0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4073 -1.4073 -0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4072 1.4073 -0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6025 -0.7098 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6025 0.7097 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8808 -0.6848 0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8808 0.6849 0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2519 -2.1261 -1.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2520 2.1260 -1.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8410 -0.0001 -1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3604 -0.0001 -2.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5245 -2.0652 1.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9789 -1.4489 0.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9793 1.4486 0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5251 2.0653 1.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8952 0.0002 2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3927 -2.4933 -0.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3926 2.4933 -0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7885 -1.2604 0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7884 1.2607 0.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 25 1 0 0 0 0 2 13 2 0 0 0 0 2 15 1 0 0 0 0 3 14 2 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 M END > DB01273 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JQSHBVHOMNKWFT-UHFFFAOYSA-N/SDF?record_type=3d > C1C2CNCC1C1=C2C=C2N=CC=NC2=C1 > InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2 > JQSHBVHOMNKWFT-UHFFFAOYSA-N > C13H13N3 > 211.268 > 211.110947431 > 3 > 29 > 0.9981314405062162 > 23.119343352344917 > 1 > 1 > 0 > 1 > 5,8,14-triazatetracyclo[10.3.1.0^{2,11}.0^{4,9}]hexadeca-2(11),3,5,7,9-pentaene > 1.39 > 1.0076279959999996 > -3.38 > 0 > 1 > 4 > 1 > 9.726333010947785 > 37.81 > 61.303 > 0 > 1 > 8.77e-02 g/l > 5,8,14-triazatetracyclo[10.3.1.0^{2,11}.0^{4,9}]hexadeca-2(11),3,5,7,9-pentaene > 1 $$$$