24965990 -OEChem-10051722013D 55 59 0 1 0 0 0 0 0999 V2000 7.9362 -0.8750 -2.5467 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6968 0.4528 1.1887 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3558 1.0957 1.9753 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2757 0.7657 0.9380 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5582 -0.4738 1.3431 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -1.1726 -0.3155 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9474 0.8284 -1.3480 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9811 0.9632 -2.6836 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9649 1.9374 -0.5913 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6667 1.9029 1.6595 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8461 1.7974 1.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2845 0.4281 2.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4479 0.0040 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3819 -1.0658 0.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9667 3.2113 0.9194 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6314 0.4855 1.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7984 -0.4467 0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2634 -0.6227 0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8938 -0.4267 -0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2236 -1.8960 1.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4967 -0.7226 -0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7951 0.2725 0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8139 -2.9734 0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4843 -1.5041 -1.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4442 -2.7775 -0.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4726 -1.0964 -1.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0088 0.9450 0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7713 -4.3349 0.9794 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7111 -0.4398 -1.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9714 0.5602 -0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0254 2.2931 -2.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0154 2.8849 -1.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1669 1.9652 2.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0964 2.5547 2.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4176 2.0657 1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1816 0.5395 3.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5195 -0.0019 3.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1782 0.7075 -0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0875 -0.4896 -0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2163 -1.5951 1.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6975 -1.8205 -0.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5810 3.1855 -0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5134 4.0647 1.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0435 3.3958 0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7330 -2.0496 1.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9935 -1.3852 -2.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9083 -3.6088 -1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2673 -1.8723 -2.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1997 1.7169 1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8502 -4.8482 0.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8105 -4.2796 2.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6263 -4.9397 0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9391 1.0581 -0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0608 2.7476 -3.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0403 3.9265 -1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 17 1 0 0 0 0 2 22 1 0 0 0 0 3 16 2 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 4 16 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 6 17 2 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 8 31 2 0 0 0 0 9 32 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 33 1 0 0 0 0 11 12 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 14 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 15 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 24 1 0 0 0 0 20 23 2 0 0 0 0 20 45 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 23 25 1 0 0 0 0 23 28 1 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 29 2 0 0 0 0 26 48 1 0 0 0 0 27 30 2 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 M END > DB09034 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JYTNQNCOQXFQPK-MRXNPFEDSA-N/SDF?record_type=3d > [H][C@@]1(C)CCN(CCN1C(=O)C1=C(C=CC(C)=C1)N1N=CC=N1)C1=NC2=C(O1)C=CC(Cl)=C2 > InChI=1S/C23H23ClN6O2/c1-15-3-5-20(30-25-8-9-26-30)18(13-15)22(31)29-12-11-28(10-7-16(29)2)23-27-19-14-17(24)4-6-21(19)32-23/h3-6,8-9,13-14,16H,7,10-12H2,1-2H3/t16-/m1/s1 > JYTNQNCOQXFQPK-MRXNPFEDSA-N > C23H23ClN6O2 > 450.93 > 450.1571017 > 5 > 55 > 46.67910435232814 > 1 > 0 > 0 > 0 > 5-chloro-2-[(5R)-5-methyl-4-[5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-1,3-benzoxazole > 3.86 > 4.039400000000001 > -3.58 > 0 > 5 > 0 > 0.25272780274404594 > 80.29 > 134.3566 > 3 > 1 > 1.17e-01 g/l > 5-chloro-2-[(5R)-5-methyl-4-[5-methyl-2-(1,2,3-triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-1,3-benzoxazole > 0 $$$$