15297728 -OEChem-10261720073D 78 82 0 1 0 0 0 0 0999 V2000 -9.1296 -2.9682 -1.7080 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1433 2.7791 0.0605 S 0 0 2 0 0 0 0 0 0 0 0 0 4.3318 2.9184 0.9424 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7112 5.3271 -2.4186 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6386 4.9089 -0.6343 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4335 -3.4471 1.3161 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7675 -0.7982 -0.2901 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7571 4.9367 1.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1297 5.5848 2.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6236 5.5462 2.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7103 3.4506 0.9286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6566 5.6427 -0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4425 5.2508 -1.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5933 1.0144 0.2302 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8594 0.1142 0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5632 0.7005 -0.8015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5590 -1.3910 0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2529 0.4184 -0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9102 0.6885 -2.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7569 -2.2982 0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 0.1244 -1.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6180 -3.6839 0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9470 0.3945 -3.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3634 0.1125 -2.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0178 -1.7335 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2783 -4.3114 0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7402 -4.5047 0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0949 -0.1744 -0.9737 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1400 -2.5543 -0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3010 -5.6571 1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5598 -4.5188 -0.8284 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0012 -3.9400 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6507 0.1665 0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0229 -0.1118 0.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4900 0.3201 1.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0453 -1.0806 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8070 0.0278 2.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6133 -0.6816 1.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8468 -1.7851 -0.8673 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9509 -0.9933 1.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1766 -2.0951 -0.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7296 -1.6988 0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6391 6.5436 2.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6775 4.9561 2.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1332 6.4782 1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1684 4.8963 2.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6957 3.0059 1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7980 3.1208 0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6069 6.7309 -0.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5565 5.4462 -0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1566 0.9249 1.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5039 0.4126 1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4197 0.3097 -0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1351 -1.4720 1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8197 -1.6583 -0.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0642 5.0733 -2.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0173 0.4127 0.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9248 0.9050 -2.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2172 0.3856 -4.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1945 -0.6660 -0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1012 -0.1132 -3.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6768 -5.5869 0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6856 -0.6993 -1.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1226 -2.1155 -0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8357 -5.5543 2.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7618 -6.4646 0.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2825 -5.9772 1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4228 -3.5789 -1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1207 -5.2009 -1.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5569 -4.9353 -0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8749 -4.5788 -0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5445 -3.8395 1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0726 0.7176 0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8683 0.8695 2.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2015 0.3563 3.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4228 -2.1006 -1.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3934 -0.6877 2.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7620 -1.9309 0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 1 41 1 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 4 13 1 0 0 0 0 4 56 1 0 0 0 0 5 13 2 0 0 0 0 6 26 1 0 0 0 0 6 72 1 0 0 0 0 7 34 2 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 51 1 0 0 0 0 15 17 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 21 2 0 0 0 0 18 57 1 0 0 0 0 19 23 1 0 0 0 0 19 58 1 0 0 0 0 20 22 1 0 0 0 0 20 25 2 0 0 0 0 21 24 1 0 0 0 0 21 28 1 0 0 0 0 22 26 1 0 0 0 0 22 27 2 0 0 0 0 23 24 2 0 0 0 0 23 59 1 0 0 0 0 24 61 1 0 0 0 0 25 29 1 0 0 0 0 25 60 1 0 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 27 62 1 0 0 0 0 28 33 2 0 0 0 0 28 63 1 0 0 0 0 29 32 2 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 33 34 1 0 0 0 0 33 73 1 0 0 0 0 34 35 1 0 0 0 0 35 37 2 0 0 0 0 35 74 1 0 0 0 0 36 38 2 0 0 0 0 36 39 1 0 0 0 0 37 38 1 0 0 0 0 37 75 1 0 0 0 0 38 40 1 0 0 0 0 39 41 2 0 0 0 0 39 76 1 0 0 0 0 40 42 2 0 0 0 0 40 77 1 0 0 0 0 41 42 1 0 0 0 0 42 78 1 0 0 0 0 M END > DBMET01244 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QFTNWCBEAVHLQA-XNHCCDLUSA-N/SDF?record_type=3d > [H]OC(=O)C([H])([H])C1(C([H])([H])S(=O)[C@@]([H])(C2=C([H])C([H])=C([H])C(\C([H])=C(/[H])C3=NC4=C(C([H])=C([H])C(Cl)=C4[H])C([H])=C3[H])=C2[H])C([H])([H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1([H])[H] > InChI=1S/C35H36ClNO4S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(42(41)23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-,42?/m1/s1 > QFTNWCBEAVHLQA-XNHCCDLUSA-N > C35H36ClNO4S > 602.183 > 601.205357042 > 5 > 78 > 66.05737867479088 > 0 > 2 > 0 > 0 > 2-(1-{[(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propanesulfinyl]methyl}cyclopropyl)acetic acid > 5.58 > 6.498983236667609 > -6.00 > 1 > 5 > -1 > 14.570260659284589 > 4.088143893039371 > 3.093426372260398 > 87.49 > 171.1066 > 12 > 0 > 6.01e-04 g/l > (1-{[(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propanesulfinyl]methyl}cyclopropyl)acetic acid > 0 $$$$