1068 Mrv1909 02032320042D 23 25 0 0 0 0 999 V2000 3.6081 -1.2313 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3403 2.5929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8668 -2.5929 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.2913 -2.4806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1839 1.2045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 1.2045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5467 -2.1255 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.1107 0.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3674 0.4003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8540 0.4003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4990 -0.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1881 -0.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5232 1.8496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4817 -1.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6982 1.8496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7076 -0.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3760 -0.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2670 0.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0210 -1.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9120 -0.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7890 -1.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8811 2.5928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 16 2 0 0 0 0 3 7 1 0 0 0 0 4 7 2 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 6 10 2 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 11 18 1 0 0 0 0 11 19 2 0 0 0 0 12 15 2 0 0 0 0 13 17 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 14 23 1 0 0 0 0 M CHG 2 3 -1 7 1 M END > DBMET03610 > drugbank > OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(=C2)[N+]([O-])=O > InChI=1S/C15H10ClN3O4/c16-11-4-2-1-3-9(11)13-10-7-8(19(22)23)5-6-12(10)17-14(20)15(21)18-13/h1-7,15,21H,(H,17,20) > PXYFSCYZVIJNHG-UHFFFAOYSA-N > C15H10ClN3O4 > 331.71 > 331.0359835 > 5 > 33 > -0.00035973550563916533 > 30.53582700537394 > 1 > 2 > 0 > 1 > 5-(2-chlorophenyl)-3-hydroxy-7-nitro-2,3-dihydro-1H-1,4-benzodiazepin-2-one > 2.24 > 2.863265001 > -3.95 > 0 > 0 > 3 > 0 > 11.946710416250802 > 10.466989099886908 > -2.3955056375404835 > 104.83 > 84.21490000000001 > 2 > 1 > 3.68e-02 g/l > 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile > 0 > DBMET03610 > 3-hydroxy-clonazepam $$$$