46208720 -OEChem-10051722503D 57 61 0 1 0 0 0 0 0999 V2000 3.9228 3.7100 2.9468 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8964 -2.4103 0.7837 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6452 -1.9844 0.8600 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8165 -1.2955 -1.7763 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4214 -2.6520 1.0662 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5883 -1.4009 -3.6235 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0924 -1.3635 0.1495 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6612 -1.7053 0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5175 -1.3657 -1.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6990 -1.1200 0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5654 -0.0570 0.8692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3431 -0.8155 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0417 -2.3410 0.8431 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 -2.9106 0.9925 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7562 -0.1708 -0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0151 -3.2274 1.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7783 -1.4300 -2.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0951 -0.1234 2.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4556 1.1743 0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0369 -0.5008 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4419 -1.7780 0.6965 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5550 1.1282 -0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8093 -1.3197 -3.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9920 -1.2108 -0.9423 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7732 -3.9207 1.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5155 1.0413 2.8001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8757 2.3390 0.8651 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4057 2.2726 2.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4011 2.2735 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5156 1.2224 -2.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2081 3.5131 -0.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3223 2.4620 -2.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1688 3.6074 -2.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0502 4.6867 0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9178 5.6728 0.8375 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0751 0.1216 -0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0588 -3.6462 1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2287 -4.1822 1.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7057 -1.4986 -2.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9329 -3.1748 0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1775 -1.0606 2.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0416 1.2583 -0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8558 0.1598 -0.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7147 -1.2758 -3.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9690 -0.2857 -0.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0520 -2.0904 -0.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8776 -1.1941 -1.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8566 -4.0255 1.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4159 -4.7489 1.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3299 -3.9658 2.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9223 0.9755 3.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7824 3.2917 0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4299 2.2003 1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6318 0.3391 -2.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2909 2.5352 -3.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0188 4.5663 -2.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8001 6.5474 1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 7 1 0 0 0 0 2 40 1 0 0 0 0 3 21 2 0 0 0 0 4 9 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 13 1 0 0 0 0 5 21 1 0 0 0 0 5 25 1 0 0 0 0 6 17 1 0 0 0 0 6 23 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 17 2 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 12 36 1 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 14 37 1 0 0 0 0 15 20 2 0 0 0 0 15 22 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 26 1 0 0 0 0 18 41 1 0 0 0 0 19 27 2 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 22 29 1 0 0 0 0 22 30 2 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 28 2 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 29 31 2 0 0 0 0 29 53 1 0 0 0 0 30 32 1 0 0 0 0 30 54 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 32 33 2 0 0 0 0 32 55 1 0 0 0 0 33 56 1 0 0 0 0 34 35 3 0 0 0 0 35 57 1 0 0 0 0 M END > DB12640 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JAHDAIPFBPPQHQ-GDLZYMKVSA-N/SDF?record_type=3d > CN1C=NC=C1[C@@](O)(C1=CC=C(Cl)C=C1)C1=CC=C2N(C)C(=O)C=C(C3=CC=CC(=C3)C#C)C2=C1 > InChI=1S/C29H22ClN3O2/c1-4-19-6-5-7-20(14-19)24-16-28(34)33(3)26-13-10-22(15-25(24)26)29(35,27-17-31-18-32(27)2)21-8-11-23(30)12-9-21/h1,5-18,35H,2-3H3/t29-/m1/s1 > JAHDAIPFBPPQHQ-GDLZYMKVSA-N > C29H22ClN3O2 > 479.96 > 479.1400547 > 3 > 57 > 51.19002964980607 > 1 > 1 > 0 > 0 > 6-[(R)-(4-chlorophenyl)(hydroxy)(1-methyl-1H-imidazol-5-yl)methyl]-4-(3-ethynylphenyl)-1-methyl-1,2-dihydroquinolin-2-one > 4.01 > 4.339626372333335 > -5.37 > 0 > 5 > 0 > 12.217375847129375 > 6.187308201539608 > 58.36 > 146.9074 > 4 > 1 > 2.07e-03 g/l > 6-[(R)-(4-chlorophenyl)(hydroxy)(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-methylquinolin-2-one > 0 $$$$