3033621 -OEChem-10051719383D 38 40 0 1 0 0 0 0 0999 V2000 -0.4956 -4.8560 0.8182 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9415 1.7686 1.5270 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0529 2.5404 2.8418 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4820 2.6740 0.6615 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2520 0.4193 0.1408 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3878 1.3810 1.2737 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2895 1.8927 -3.1300 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5503 -0.8272 0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1742 -0.9059 0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4123 0.4564 -0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6983 0.3019 0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9323 1.5852 0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8948 1.4347 1.9551 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2485 -2.0379 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4475 -2.1545 0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0060 0.2877 -0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0429 0.1664 -2.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6202 -3.2752 0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2756 -3.3334 0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0710 1.0335 0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1446 -0.4725 -1.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2923 1.0186 -0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3660 -0.4874 -1.9068 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4397 0.2581 -1.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0628 1.1316 -2.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1856 -0.2272 -0.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8805 1.4476 -0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0927 0.5440 2.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3092 -2.0660 -0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5017 -2.2112 1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9525 0.2187 -2.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6501 -0.8474 -2.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2019 -4.1844 0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3210 -1.0371 -1.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6963 3.3208 2.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1280 1.5997 0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4788 -1.0730 -2.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3902 0.2482 -1.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 13 1 0 0 0 0 3 35 1 0 0 0 0 4 12 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 11 2 0 0 0 0 6 13 1 0 0 0 0 7 25 3 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 17 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 28 1 0 0 0 0 14 18 2 0 0 0 0 14 29 1 0 0 0 0 15 19 2 0 0 0 0 15 30 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 17 25 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 21 34 1 0 0 0 0 22 24 1 0 0 0 0 22 36 1 0 0 0 0 23 24 2 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 M END > DB01594 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XAXMYHMKTCNRRZ-UHFFFAOYSA-N/SDF?record_type=3d > OC1N=C(C2=CC=CC=C2F)C2=C(C=CC(Cl)=C2)N(CCC#N)C1=O > InChI=1S/C18H13ClFN3O2/c19-11-6-7-15-13(10-11)16(12-4-1-2-5-14(12)20)22-17(24)18(25)23(15)9-3-8-21/h1-2,4-7,10,17,24H,3,9H2 > XAXMYHMKTCNRRZ-UHFFFAOYSA-N > C18H13ClFN3O2 > 357.766 > 357.068032587 > 4 > 38 > -0.0002112002771821918 > 34.12630697974269 > 1 > 1 > 0 > 1 > 3-[7-chloro-5-(2-fluorophenyl)-3-hydroxy-2-oxo-2,3-dihydro-1H-1,4-benzodiazepin-1-yl]propanenitrile > 2.42 > 2.7029937280000005 > -4.48 > 0 > 0 > 3 > 0 > 10.67521311333259 > -2.487124541369928 > 76.69 > 90.99000000000001 > 3 > 1 > 1.20e-02 g/l > biotin > 0 $$$$