9960377 -OEChem-10261720073D 78 82 0 1 0 0 0 0 0999 V2000 -9.5886 2.2523 0.9615 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9415 1.8919 -0.8107 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8588 3.0025 -2.2643 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7829 3.8037 -0.1353 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5918 -2.2716 -0.0403 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 -5.4972 1.6612 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7687 0.8549 0.2105 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9731 4.3913 -0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9424 5.6968 0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8224 5.3351 -0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7290 3.1425 0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9469 4.2445 -1.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 3.6804 -1.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8200 0.5681 0.4724 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8653 -0.8131 -0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6534 0.8127 1.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0357 -2.0075 0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 0.7514 0.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8590 1.1027 2.7176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2197 -3.3481 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1226 -4.1514 -0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7343 0.9806 1.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7679 1.3317 3.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7317 -3.7081 0.0563 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5102 -3.7822 -0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5287 1.2706 3.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3160 -5.3888 -0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2784 -4.0844 1.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7037 -5.0195 -0.8655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2872 -4.2887 -0.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1045 0.9169 1.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6065 -5.8228 -1.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4649 0.2903 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8204 0.2114 -0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0728 -0.4903 -1.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0402 0.8115 -0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3839 -0.5333 -2.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3973 0.1199 -1.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0473 1.4601 0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7347 0.0952 -1.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3770 1.4357 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7216 0.7524 -1.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6149 6.4891 -0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7342 5.6914 1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8632 5.0932 -0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7471 5.8824 -1.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0665 3.3535 1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6556 2.7433 0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5269 3.6065 -2.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1584 5.2122 -2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7479 0.6268 1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7522 -0.8179 -0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0302 -0.9198 -0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7273 2.6259 -2.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2666 -2.0292 1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 -1.8163 1.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2218 0.5491 -0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8627 1.1542 3.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9281 1.5572 4.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3747 -3.1664 -0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3671 1.4505 3.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5037 -6.0647 -1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7524 -3.7614 1.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9111 -3.6127 2.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2673 -3.8124 -0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0111 -4.0695 -1.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4474 -5.3663 -0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7085 -5.3579 -1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 1.4124 1.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7584 -6.7887 -1.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3201 -2.0408 0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7219 -0.2302 -0.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0652 -5.6928 2.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2905 -0.9974 -2.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6115 -1.0794 -3.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7877 1.9987 1.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0149 -0.4369 -2.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7506 0.7224 -1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 1 41 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 13 1 0 0 0 0 3 54 1 0 0 0 0 4 13 2 0 0 0 0 5 24 1 0 0 0 0 5 71 1 0 0 0 0 6 28 1 0 0 0 0 6 73 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 55 1 0 0 0 0 17 56 1 0 0 0 0 18 22 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 21 1 0 0 0 0 20 25 2 0 0 0 0 21 24 1 0 0 0 0 21 27 2 0 0 0 0 22 26 1 0 0 0 0 22 31 1 0 0 0 0 23 26 2 0 0 0 0 23 59 1 0 0 0 0 24 28 1 0 0 0 0 24 30 1 0 0 0 0 25 29 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 27 32 1 0 0 0 0 27 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 32 2 0 0 0 0 29 68 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 33 2 0 0 0 0 31 69 1 0 0 0 0 32 70 1 0 0 0 0 33 34 1 0 0 0 0 33 72 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 > DBMET01249 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UFQIEVSCRCMNLW-SHISVWIYSA-N/SDF?record_type=3d > [H]OC(=O)C([H])([H])C1(C([H])([H])S[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])O[H])C([H])([H])C1([H])[H] > InChI=1S/C35H36ClNO4S/c1-34(41,22-38)30-8-3-2-6-25(30)12-16-32(42-23-35(17-18-35)21-33(39)40)27-7-4-5-24(19-27)9-14-29-15-11-26-10-13-28(36)20-31(26)37-29/h2-11,13-15,19-20,32,38,41H,12,16-18,21-23H2,1H3,(H,39,40)/b14-9+/t32-,34?/m1/s1 > UFQIEVSCRCMNLW-SHISVWIYSA-N > C35H36ClNO4S > 602.183 > 601.205357042 > 5 > 78 > 67.14768896283368 > 0 > 3 > 0 > 0 > 2-[1-({[(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(1,2-dihydroxypropan-2-yl)phenyl]propyl]sulfanyl}methyl)cyclopropyl]acetic acid > 6.36 > 7.446027809399488 > -7.08 > 1 > 5 > -1 > 13.490277744491703 > 4.39871399145763 > 3.1214351605879687 > 90.65 > 171.04759999999996 > 13 > 0 > 5.04e-05 g/l > [1-({[(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(1,2-dihydroxypropan-2-yl)phenyl]propyl]sulfanyl}methyl)cyclopropyl]acetic acid > 0 $$$$