4192 -OEChem-10051719213D 36 39 0 0 0 0 0 0 0999 V2000 -0.5811 -4.5922 0.9239 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8905 2.1092 1.3591 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2445 0.5305 -0.0837 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3743 1.7060 0.9627 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8094 1.9713 -0.7808 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5159 -0.6714 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9958 1.7289 0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1594 -0.6715 0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9314 1.8921 1.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7038 0.5567 0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3761 0.7317 -0.8425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9563 2.5974 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1855 -1.8924 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4723 -1.8974 0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0571 0.4720 -0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9612 -0.2466 -1.7891 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5338 -3.1001 0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2128 -3.1023 0.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0888 1.2654 0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2646 -0.4009 -1.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3515 1.1844 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5273 -0.4818 -1.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5708 0.3109 -1.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0790 1.2100 2.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9744 2.9047 1.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0902 3.6359 0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2420 -1.9754 -0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5074 -1.9213 1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7011 -0.8850 -1.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2078 -0.8456 -2.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5024 0.2936 -2.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0830 -4.0317 0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4685 -1.0020 -1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1636 1.8021 0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6960 -1.1547 -2.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5533 0.2496 -1.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 26 1 0 0 0 0 13 17 2 0 0 0 0 13 27 1 0 0 0 0 14 18 2 0 0 0 0 14 28 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 17 32 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 33 1 0 0 0 0 21 23 1 0 0 0 0 21 34 1 0 0 0 0 22 23 2 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 M END > DB00683 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DDLIGBOFAVUZHB-UHFFFAOYSA-N/SDF?record_type=3d > CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12 > InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3 > DDLIGBOFAVUZHB-UHFFFAOYSA-N > C18H13ClFN3 > 325.767 > 325.078203343 > 2 > 36 > 0.1352292368518529 > 32.71130957247045 > 1 > 0 > 0 > 1 > 12-chloro-9-(2-fluorophenyl)-3-methyl-2,4,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaene > 3.89 > 3.9731406920000003 > -4.52 > 0 > 0 > 4 > 0 > 6.194918880329309 > 30.18 > 99.42970000000001 > 1 > 1 > 9.87e-03 g/l > biotin > 1 $$$$