11433190 -OEChem-10112213373D 70 74 0 1 0 0 0 0 0999 V2000 -4.9321 1.4349 4.1409 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.1212 -2.4945 -1.7455 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6383 0.8660 1.7543 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1008 -0.2654 -0.9720 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8242 4.3558 -2.6254 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0699 -3.5802 1.8272 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2328 0.3067 0.0175 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4305 -1.7126 -0.8593 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8678 2.5731 0.3886 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4997 4.6402 -0.4596 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1220 0.5670 -0.4566 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3951 -0.6766 -1.3326 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4766 -1.0584 -0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0840 0.7860 0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8322 -1.1327 -1.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9850 1.2286 0.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6855 -1.7066 0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1944 3.6264 1.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6892 3.0276 -0.9878 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8108 0.2252 1.9516 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2378 1.5477 0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5180 4.2343 0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6521 -0.6307 -2.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3385 -2.0560 -0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9528 -1.2878 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 4.0350 -1.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5555 -2.7547 1.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6915 0.4259 3.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1186 1.7483 1.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9784 -1.0518 -2.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6648 -2.4771 -0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8454 1.1875 2.8297 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0902 -1.9173 0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6929 -3.3842 1.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4847 -1.9750 -1.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9602 -2.9655 1.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7742 -0.5618 -2.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0293 0.2917 -2.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8281 -0.3169 -3.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3342 -3.1019 1.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1648 1.4553 -1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0581 -0.4471 -2.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3883 4.3686 1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2469 3.2307 2.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2893 3.5138 -1.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7518 2.1834 -1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9411 -0.3965 2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4609 1.9924 -0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7535 5.1137 1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3331 3.5102 1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2703 0.0916 -3.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7187 -2.4567 0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5740 -3.0888 1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1802 5.3332 -0.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4692 -0.0220 3.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0137 2.3441 1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6060 -0.6512 -3.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0462 -3.1958 0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0530 -1.5472 0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5855 -4.1996 2.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0735 -1.6179 -2.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7777 1.3576 -2.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5706 0.0950 -3.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7038 0.1003 -1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4773 0.7211 -3.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3104 -0.5305 -4.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9373 -0.9479 -3.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4545 -3.2473 0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5044 -2.0628 1.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1042 -3.7063 1.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 35 1 0 0 0 0 3 16 2 0 0 0 0 4 25 1 0 0 0 0 4 37 1 0 0 0 0 5 26 2 0 0 0 0 6 36 1 0 0 0 0 6 40 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 22 1 0 0 0 0 10 26 1 0 0 0 0 10 54 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 41 1 0 0 0 0 12 15 1 0 0 0 0 12 42 1 0 0 0 0 13 17 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 23 2 0 0 0 0 15 24 1 0 0 0 0 17 25 2 0 0 0 0 17 27 1 0 0 0 0 18 22 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 26 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 28 1 0 0 0 0 20 47 1 0 0 0 0 21 29 2 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 30 1 0 0 0 0 23 51 1 0 0 0 0 24 31 2 0 0 0 0 24 52 1 0 0 0 0 25 33 1 0 0 0 0 27 34 2 0 0 0 0 27 53 1 0 0 0 0 28 32 2 0 0 0 0 28 55 1 0 0 0 0 29 32 1 0 0 0 0 29 56 1 0 0 0 0 30 35 2 0 0 0 0 30 57 1 0 0 0 0 31 35 1 0 0 0 0 31 58 1 0 0 0 0 33 36 2 0 0 0 0 33 59 1 0 0 0 0 34 36 1 0 0 0 0 34 60 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 61 1 0 0 0 0 38 62 1 0 0 0 0 38 63 1 0 0 0 0 38 64 1 0 0 0 0 39 65 1 0 0 0 0 39 66 1 0 0 0 0 39 67 1 0 0 0 0 40 68 1 0 0 0 0 40 69 1 0 0 0 0 40 70 1 0 0 0 0 M END > DB17039 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BDUHCSBCVGXTJM-WUFINQPMSA-N/SDF?record_type=3d > COC1=CC(OC(C)C)=C(C=C1)C1=N[C@H]([C@H](N1C(=O)N1CCNC(=O)C1)C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1 > InChI=1S/C30H30Cl2N4O4/c1-18(2)40-25-16-23(39-3)12-13-24(25)29-34-27(19-4-8-21(31)9-5-19)28(20-6-10-22(32)11-7-20)36(29)30(38)35-15-14-33-26(37)17-35/h4-13,16,18,27-28H,14-15,17H2,1-3H3,(H,33,37)/t27-,28+/m0/s1 > BDUHCSBCVGXTJM-WUFINQPMSA-N > C30H30Cl2N4O4 > 581.49 > 580.1644109 > 5 > 70 > 0.0004503667512162719 > 59.76040027372873 > 0 > 1 > 0 > 0 > 4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-[4-methoxy-2-(propan-2-yloxy)phenyl]-4,5-dihydro-1H-imidazole-1-carbonyl]piperazin-2-one > 5.35 > 5.172591707333334 > -5.66 > 1 > 0 > 5 > 0 > 13.635136706127426 > 3.653985399532319 > 83.47 > 154.1573999999999 > 6 > 0 > 1.27e-03 g/l > 6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide > 0 $$$$