46907787 -OEChem-10112211233D 56 59 0 1 0 0 0 0 0999 V2000 -0.1192 6.3167 1.4705 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9706 -1.3800 -0.8085 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1592 -1.2481 0.1909 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8398 -0.7156 -1.6254 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8005 -2.2692 0.4535 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4982 -0.2285 0.2612 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2334 -3.5298 1.3601 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4518 -4.0947 1.6415 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5648 -1.6359 -0.1096 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4427 -2.4608 0.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8158 0.0226 -0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3876 -1.2088 -0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9904 -2.1087 0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5377 0.5053 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7182 0.7958 -1.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3724 -3.3557 1.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9114 0.1535 -1.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2371 -0.4903 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4347 1.9464 0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0121 -1.2741 -0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4251 2.1519 -1.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8181 -3.6374 1.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0781 0.6220 -2.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6102 -1.0987 -1.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4125 -0.5772 0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7799 0.9586 -0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2854 2.4924 1.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5141 2.7518 -0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1879 3.8439 1.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6116 4.1033 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2393 4.6493 1.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3902 -1.7354 -1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1306 -3.1525 -0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1879 -2.0413 1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6367 2.9283 -1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0422 2.3763 -2.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3915 2.2314 -2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2488 -3.9669 0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9695 -4.4652 1.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3732 -2.7898 1.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3797 1.6246 -2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9514 -0.0297 -2.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8294 0.6657 -3.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6776 -2.1908 -1.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9125 -0.8699 -2.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5847 -0.7221 -2.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1326 -0.1848 1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7109 -1.6203 0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2822 -0.0186 0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1189 1.1337 -1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2505 1.3060 0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6429 1.6168 -0.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0254 1.8761 1.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1820 2.3386 -0.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8568 4.2554 2.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3552 4.7190 -0.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 12 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 3 20 1 0 0 0 0 4 20 2 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 6 9 1 0 0 0 0 6 14 2 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 16 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 13 20 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 19 1 0 0 0 0 15 17 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 19 27 2 0 0 0 0 19 28 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 29 1 0 0 0 0 27 53 1 0 0 0 0 28 30 2 0 0 0 0 28 54 1 0 0 0 0 29 31 2 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 M END > DB17021 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DNVXATUJJDPFDM-KRWDZBQOSA-N/SDF?record_type=3d > CC1=C(C)C2=C(S1)N1C(C)=NN=C1[C@H](CC(=O)OC(C)(C)C)N=C2C1=CC=C(Cl)C=C1 > InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/m0/s1 > DNVXATUJJDPFDM-KRWDZBQOSA-N > C23H25ClN4O2S > 456.99 > 456.1386749 > 4 > 56 > 0.0022029281832260167 > 49.17920587690004 > 1 > 0 > 0 > 0 > tert-butyl 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate > 3.58 > 5.255678583000002 > -4.65 > 0 > 0 > 4 > 0 > 17.257965744378744 > 4.344522105663923 > 69.37 > 134.34619999999998 > 5 > 0 > 1.02e-02 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 $$$$