447945 -OEChem-12101916583D 69 72 0 1 0 0 0 0 0999 V2000 -6.8121 2.2983 0.7923 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -9.1035 3.1988 -1.2552 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9572 -1.5286 0.7998 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1563 0.5490 0.9447 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4559 -0.9837 1.3396 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0033 -0.7054 -0.8305 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4060 -0.7930 -0.7682 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9088 -1.4387 1.9925 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1094 -1.1606 1.4565 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5039 -1.9743 -2.8082 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4764 -2.2650 -1.7036 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8168 1.3744 -0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8271 2.2175 -1.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2009 1.3096 1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9938 3.6099 -0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3685 2.7035 1.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3670 3.5415 0.9398 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7074 -0.0299 -0.9432 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4124 -1.2192 1.6686 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6771 0.1143 1.8985 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6370 -2.1009 0.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2256 -0.1255 2.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1855 -2.2848 1.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6798 -0.8642 -0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8560 -1.0079 1.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6284 -0.5444 0.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2668 -1.4861 -0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4063 -0.4067 0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7961 -0.5301 0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2806 -1.5872 -1.7387 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8287 -0.0569 -0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3773 1.2206 -0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2790 -0.9242 -1.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3765 1.6307 -1.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2780 -0.5142 -2.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8268 0.7632 -2.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8335 1.8605 -0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4999 2.3143 -2.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8093 1.7292 -1.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4314 0.7922 1.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1378 0.7566 1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7653 4.1605 -1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0583 4.1712 -0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3969 3.2128 1.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7022 2.6197 2.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3696 3.1085 1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4117 4.5540 1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3972 0.0951 -1.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4304 -1.7524 2.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1879 0.7016 2.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6963 0.7134 0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6535 -1.6397 -0.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1202 -3.0808 0.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1801 -0.6290 3.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2911 0.8338 2.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3474 -2.8801 0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1422 -2.8359 2.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5749 -2.4107 0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5899 -1.6859 -1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2683 -0.1961 -1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8740 0.0545 -0.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8828 -1.9266 2.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8379 -2.6759 -3.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5708 -1.6181 -2.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7137 -2.9590 -2.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1569 -2.0884 -0.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8640 -1.9242 -1.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6286 -1.1897 -3.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6045 1.0654 -3.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 34 1 0 0 0 0 3 24 2 0 0 0 0 4 26 2 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 5 26 1 0 0 0 0 6 18 1 0 0 0 0 6 30 2 0 0 0 0 7 24 1 0 0 0 0 7 27 1 0 0 0 0 7 60 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 62 1 0 0 0 0 9 29 2 0 0 0 0 10 30 1 0 0 0 0 10 63 1 0 0 0 0 10 64 1 0 0 0 0 11 30 1 0 0 0 0 11 65 1 0 0 0 0 11 66 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 24 1 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 25 1 0 0 0 0 19 49 1 0 0 0 0 20 22 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 23 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 25 28 2 0 0 0 0 26 27 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 28 61 1 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 2 0 0 0 0 33 67 1 0 0 0 0 34 36 2 0 0 0 0 35 36 1 0 0 0 0 35 68 1 0 0 0 0 36 69 1 0 0 0 0 M END > DB03957 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SSSXBBASYYVGCI-HSZRJFAPSA-N/SDF?record_type=3d > [H]N([H])C(=N[C@H](C1CCCCC1)C(=O)N([H])CC(=O)N1CCC(CC1)C1=CC(=NN1[H])C1=C(Cl)C(Cl)=CC=C1)N([H])[H] > InChI=1S/C25H33Cl2N7O2/c26-18-8-4-7-17(22(18)27)20-13-19(32-33-20)15-9-11-34(12-10-15)21(35)14-30-24(36)23(31-25(28)29)16-5-2-1-3-6-16/h4,7-8,13,15-16,23H,1-3,5-6,9-12,14H2,(H,30,36)(H,32,33)(H4,28,29,31)/t23-/m1/s1 > SSSXBBASYYVGCI-HSZRJFAPSA-N > C25H33Cl2N7O2 > 534.481 > 533.207278749 > 6 > 69 > 56.76135101574179 > 1 > 4 > 0 > 0 > (2R)-2-cyclohexyl-2-[(diaminomethylidene)amino]-N-(2-{4-[3-(2,3-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)acetamide > 3.57 > 2.984771819666667 > -5.01 > 1 > 4 > 1 > 14.201950561877256 > 12.753214015911093 > 10.658679647516431 > 142.49 > 141.13589999999994 > 7 > 0 > 5.28e-03 g/l > L-thiocitrulline > 0 $$$$