11691442 -OEChem-10051721193D 44 47 0 0 0 0 0 0 0999 V2000 -2.9323 2.6946 0.2130 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.0236 -1.3189 -2.5583 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1991 3.8611 -0.2112 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9689 1.9324 -0.3319 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4630 -0.9302 1.8106 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3109 -1.7028 -2.1751 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6562 -1.1133 0.6309 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0269 3.2310 -0.3322 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8910 -0.0612 -0.2962 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6143 0.8236 0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4137 -0.5531 0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5302 1.5876 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7927 1.0079 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9883 -0.3456 0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6242 -0.1452 0.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8645 -1.1545 0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0092 1.0648 0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6770 3.0211 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7644 2.0739 -0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3008 -0.9516 0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9018 -2.5237 0.8523 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0222 -0.4154 0.7553 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8619 -1.4244 -1.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0180 -1.0594 1.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3238 -0.2481 -0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1320 -2.0012 -1.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2880 -1.6363 1.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8450 -2.1072 0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7206 -1.6057 -0.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9727 -2.2262 0.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8880 -2.7927 0.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1538 -3.1147 0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8450 -2.7123 1.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4358 4.1433 -0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6019 -0.6974 2.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4905 0.3527 -1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7533 0.5518 -0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6811 -0.1362 0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5811 -2.3732 -1.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8435 -1.7185 2.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8339 -2.5562 0.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8066 -1.7319 -0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2561 -2.4230 -0.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3448 -1.5937 -2.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 23 1 0 0 0 0 3 18 2 0 0 0 0 4 19 2 0 0 0 0 5 22 2 0 0 0 0 6 29 1 0 0 0 0 6 44 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 21 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 34 1 0 0 0 0 9 22 1 0 0 0 0 9 25 1 0 0 0 0 9 36 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 14 16 2 0 0 0 0 14 20 1 0 0 0 0 15 17 2 0 0 0 0 15 22 1 0 0 0 0 16 30 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 23 26 2 0 0 0 0 24 27 1 0 0 0 0 24 35 1 0 0 0 0 25 29 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 26 28 1 0 0 0 0 26 39 1 0 0 0 0 27 28 2 0 0 0 0 27 40 1 0 0 0 0 28 41 1 0 0 0 0 29 42 1 0 0 0 0 29 43 1 0 0 0 0 M END > DB08365 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XUAHLMVOYLUYSB-UHFFFAOYSA-N/SDF?record_type=3d > CN1C2=C(C(Br)=C1C(=O)NCCO)C1=C(C(=O)NC1=O)C(=C2)C1=C(Cl)C=CC=C1 > InChI=1S/C20H15BrClN3O4/c1-25-12-8-10(9-4-2-3-5-11(9)22)13-15(19(28)24-18(13)27)14(12)16(21)17(25)20(29)23-6-7-26/h2-5,8,26H,6-7H2,1H3,(H,23,29)(H,24,27,28) > XUAHLMVOYLUYSB-UHFFFAOYSA-N > C20H15BrClN3O4 > 476.708 > 474.993446337 > 4 > 44 > -0.08936765790159432 > 43.88871717212342 > 1 > 3 > 0 > 1 > 8-bromo-4-(2-chlorophenyl)-N-(2-hydroxyethyl)-6-methyl-1,3-dioxo-1H,2H,3H,6H-pyrrolo[3,4-e]indole-7-carboxamide > 3.13 > 2.340099232333333 > -4.81 > 0 > 0 > 4 > 0 > 14.127149439352403 > 8.008224874855568 > -1.8267809349116393 > 100.43 > 113.0067 > 4 > 1 > 7.31e-03 g/l > tetrahydrofolic acid > 0 $$$$