656989 -OEChem-10051719573D 89 92 0 1 0 0 0 0 0999 V2000 -2.8365 2.5052 -1.9745 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.4618 0.7034 -2.0243 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5598 0.8108 -1.6163 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6583 -1.9869 0.5628 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7096 -1.0704 0.3304 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7266 -0.1476 -1.0850 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2096 2.2152 -0.3508 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 3.6772 0.9467 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0949 3.2658 1.0696 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9744 -0.0937 0.2840 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5234 -2.9042 -1.5037 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1670 -0.9392 -2.7262 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3242 -2.7610 -3.8060 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.8714 -2.2023 -0.3072 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4616 3.0434 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3399 2.5726 1.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9367 2.4092 -1.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8205 2.8222 0.9279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4266 2.6632 -1.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9841 2.7896 0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2422 1.2950 -0.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1819 1.7231 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0868 2.0716 0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9982 0.8828 0.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5602 4.9605 1.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2901 1.2854 0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9220 -2.2497 -0.2532 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7211 -1.4574 0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3417 -3.2990 0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6781 -2.7317 2.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1777 1.3910 -0.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5548 0.3942 1.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3299 0.6053 -0.7123 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7068 -0.3914 1.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8324 -1.7295 2.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0247 -3.8779 3.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5943 -0.2860 0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6744 -2.2182 -2.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6123 -0.9076 1.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0001 -1.2492 0.9648 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4668 -2.5594 1.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8238 -0.2565 0.4339 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7570 -2.8770 0.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1143 -0.5741 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5807 -1.8844 0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8348 -1.3488 -0.8612 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1106 -2.0834 -1.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6028 4.1280 -0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1799 1.4997 1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0562 3.0854 2.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3636 2.8101 -2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7650 1.3252 -1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0172 3.8981 0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4204 2.4464 1.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7534 2.1573 -2.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 3.7346 -1.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4715 0.8219 -0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3229 0.4308 1.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5336 1.7354 1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8375 5.6166 0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2852 5.3916 2.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3984 4.8203 2.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8855 0.2561 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7924 -1.6045 -0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5358 -4.0381 0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2048 -3.8550 0.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7970 -2.2231 2.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8740 0.2957 2.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1062 -1.4118 3.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5643 -0.8272 1.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7211 -2.1677 1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9101 -4.4255 2.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2278 -3.4983 4.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1938 -4.5876 3.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8924 -1.0878 2.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3108 -1.5695 2.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5935 0.1216 1.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2396 -0.5086 -3.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4526 -0.3670 -1.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4331 -2.2422 -4.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9445 -3.6993 -3.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8336 -3.3417 1.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4691 0.7670 0.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1072 -3.9023 0.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6923 0.2470 -0.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1369 -3.1787 -0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5178 -2.5420 -0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9096 -2.8591 -1.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8475 -1.3844 -1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 33 1 0 0 0 0 3 21 2 0 0 0 0 4 28 2 0 0 0 0 5 37 1 0 0 0 0 5 39 1 0 0 0 0 6 46 2 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 8 25 1 0 0 0 0 9 23 2 0 0 0 0 10 24 1 0 0 0 0 10 28 1 0 0 0 0 10 63 1 0 0 0 0 11 27 1 0 0 0 0 11 38 2 0 0 0 0 12 38 1 0 0 0 0 12 78 1 0 0 0 0 12 79 1 0 0 0 0 13 38 1 0 0 0 0 13 80 1 0 0 0 0 13 81 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 14 86 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 15 48 1 0 0 0 0 16 18 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 19 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 57 1 0 0 0 0 23 26 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 31 2 0 0 0 0 26 32 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 64 1 0 0 0 0 29 30 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 35 1 0 0 0 0 30 36 1 0 0 0 0 30 67 1 0 0 0 0 31 33 1 0 0 0 0 32 34 2 0 0 0 0 32 68 1 0 0 0 0 33 37 2 0 0 0 0 34 37 1 0 0 0 0 34 75 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 36 72 1 0 0 0 0 36 73 1 0 0 0 0 36 74 1 0 0 0 0 39 40 1 0 0 0 0 39 76 1 0 0 0 0 39 77 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 41 43 1 0 0 0 0 41 82 1 0 0 0 0 42 44 2 0 0 0 0 42 83 1 0 0 0 0 43 45 2 0 0 0 0 43 84 1 0 0 0 0 44 45 1 0 0 0 0 44 85 1 0 0 0 0 46 47 1 0 0 0 0 47 87 1 0 0 0 0 47 88 1 0 0 0 0 47 89 1 0 0 0 0 M END > DB02555 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VCXMTWSYQSVWRK-AREMUKBSSA-N/SDF?record_type=3d > CC(C)C[C@@H](N=C(N)N)C(=O)NCC(=O)N1CCC(CC1)C1=CC(=NN1C)C1=C(Cl)C(Cl)=C(OCC2=CC=C(NC(C)=O)C=C2)C=C1 > InChI=1S/C33H42Cl2N8O4/c1-19(2)15-26(40-33(36)37)32(46)38-17-29(45)43-13-11-22(12-14-43)27-16-25(41-42(27)4)24-9-10-28(31(35)30(24)34)47-18-21-5-7-23(8-6-21)39-20(3)44/h5-10,16,19,22,26H,11-15,17-18H2,1-4H3,(H,38,46)(H,39,44)(H4,36,37,40)/t26-/m1/s1 > VCXMTWSYQSVWRK-AREMUKBSSA-N > C33H42Cl2N8O4 > 685.644 > 684.270607286 > 8 > 89 > 0.999751127225884 > 72.99138722468902 > 0 > 4 > 0 > 0 > (2R)-2-[(diaminomethylidene)amino]-N-{2-[4-(3-{2,3-dichloro-4-[(4-acetamidophenyl)methoxy]phenyl}-1-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-4-methylpentanamide > 4.72 > 3.4095949469999995 > -5.05 > 1 > 1 > 4 > 1 > 14.362798444435564 > 12.792922675646784 > 10.595201670051365 > 169.95999999999998 > 194.96789999999996 > 12 > 0 > 6.16e-03 g/l > tetrahydrofolic acid > 0 $$$$