57394021 -OEChem-04191815363D 63 65 0 1 0 0 0 0 0999 V2000 5.8224 -0.6991 -3.8923 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4340 -2.1491 0.2599 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3134 3.9758 -0.3641 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6391 -4.4864 0.3646 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.5895 -3.5057 -1.2954 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 2.8809 0.5693 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0025 0.3614 1.5098 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.5672 2.0230 -1.3355 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7138 -3.7382 -0.0599 N 0 3 0 0 0 0 0 0 0 0 0 0 0.4764 2.2764 1.7020 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3909 3.1365 2.6232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5224 1.8059 0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3193 3.8414 1.6466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1710 1.1359 2.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5218 3.0291 -0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2795 1.0380 1.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2305 -0.9855 2.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9154 0.6040 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0311 -1.8742 1.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5496 2.0092 -2.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8093 1.2580 -1.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2928 -2.5392 2.7951 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3045 0.6007 -0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1159 0.2049 -1.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4998 -0.1982 -1.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7688 -0.9615 -1.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7772 -3.2843 2.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8160 -3.1602 0.8492 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8940 0.1988 -1.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7054 -0.1970 -2.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0944 -0.2001 -2.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4607 -2.4014 -0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2017 2.9473 1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1922 3.8392 3.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9758 2.5054 3.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0494 1.6531 -0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0520 0.8923 0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2766 4.1256 2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 4.7335 1.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3899 0.5101 2.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7620 1.5198 3.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 0.8755 2.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1560 2.1237 1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5131 -0.9538 3.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0665 -1.4793 1.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9111 1.2515 -1.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8033 3.0388 -2.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0843 1.5335 -3.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2710 1.7513 -1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5340 1.2968 -2.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5057 -2.4951 3.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0190 -0.6886 -2.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7946 -0.2475 -0.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9378 0.9107 0.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0321 0.2291 -1.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4723 -0.9526 -2.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2644 -0.4672 -0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4770 -3.8774 2.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9777 0.2012 -1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0698 -0.4984 -3.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3836 -2.9334 -0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7985 -2.4424 -0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9766 -2.9309 -1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 19 1 0 0 0 0 2 28 1 0 0 0 0 3 15 2 0 0 0 0 4 9 1 0 0 0 0 5 9 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 15 1 0 0 0 0 8 20 1 0 0 0 0 8 46 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 22 2 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 25 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 27 1 0 0 0 0 22 51 1 0 0 0 0 23 29 1 0 0 0 0 23 54 1 0 0 0 0 24 30 2 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 32 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 28 2 0 0 0 0 27 58 1 0 0 0 0 29 31 2 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 M CHG 2 4 -1 9 1 M END > DB14014 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PPUYOYQTTWJTIU-UHFFFAOYSA-N/SDF?record_type=3d > CCCCCNC(=O)N1CCC(CN(CC2=CC=C(S2)[N+]([O-])=O)CC2=CC=C(Cl)C=C2)C1 > InChI=1S/C23H31ClN4O3S/c1-2-3-4-12-25-23(29)27-13-11-19(16-27)15-26(14-18-5-7-20(24)8-6-18)17-21-9-10-22(32-21)28(30)31/h5-10,19H,2-4,11-17H2,1H3,(H,25,29) > PPUYOYQTTWJTIU-UHFFFAOYSA-N > C23H31ClN4O3S > 479.04 > 478.1805397 > 4 > 63 > 52.13978074647855 > 0 > 1 > 0 > 1 > 3-({[(4-chlorophenyl)methyl][(5-nitrothiophen-2-yl)methyl]amino}methyl)-N-pentylpyrrolidine-1-carboxamide > 5.14 > 5.231909397666667 > -5.76 > 1 > 3 > 1 > 14.747246479516221 > 7.133664634845931 > 78.72 > 128.27689999999998 > 11 > 0 > 8.33e-04 g/l > 3-({[(4-chlorophenyl)methyl][(5-nitrothiophen-2-yl)methyl]amino}methyl)-N-pentylpyrrolidine-1-carboxamide > 0 $$$$