9939609 -OEChem-10061700053D 85 89 0 0 0 0 0 0 0999 V2000 -4.5159 0.8705 -2.1031 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.5005 -1.9661 3.4330 F 0 0 0 0 0 0 0 0 0 0 0 0 10.6326 -0.7280 1.2249 F 0 0 0 0 0 0 0 0 0 0 0 0 10.5455 1.2704 0.3864 F 0 0 0 0 0 0 0 0 0 0 0 0 9.8444 0.9133 2.4136 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2382 5.4667 -0.4524 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7414 1.0830 -2.0597 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6159 1.7618 -0.2948 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4233 -1.0769 -1.2773 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2686 3.2775 -1.1730 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2285 -4.0397 0.1090 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0453 2.8233 0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8286 2.7675 1.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4939 4.2513 1.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7772 5.0342 1.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5426 4.0622 0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0732 0.4094 -0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7523 4.3397 -0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7251 2.0923 -1.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0252 0.1863 -1.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7739 -2.1220 -0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9131 -2.9850 -0.8459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6017 -1.4431 -2.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9865 -1.1692 -1.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0440 -3.5158 1.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9215 -5.1461 -0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1608 0.9506 -1.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5823 0.0707 -1.9718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6775 -2.1544 -1.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3239 -4.5900 2.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2542 -4.6946 -1.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5601 -0.6598 -0.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8691 0.3254 -1.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9643 -1.8997 -0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2511 0.1719 -0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8950 -0.3959 -0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9700 0.7956 1.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6166 -1.1740 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8118 -1.4400 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2654 0.9026 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0543 0.0734 2.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7008 -1.8963 1.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0985 -1.1855 0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5521 1.1570 0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4687 0.1129 0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4197 -1.2726 2.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8441 0.3853 1.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0568 2.2812 2.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0092 2.2490 0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2896 4.5522 0.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1107 4.4493 2.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5598 5.9612 0.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3166 5.2716 2.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6093 0.2866 0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8672 -0.3368 -0.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0155 -1.6710 0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1044 -2.7463 -0.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5791 -3.4249 -1.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7841 -2.3669 -1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4349 -0.8659 -3.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4875 -2.4964 -2.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4859 -2.7331 1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9738 -3.0411 0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2932 -5.5313 -1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0571 -6.0052 0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8660 0.5290 -2.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4916 1.9841 -1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0593 0.8445 -2.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2330 -3.1288 -0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0708 -5.3153 1.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4119 -5.1256 2.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7255 -4.1254 3.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9891 -4.4342 -0.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1715 -3.8680 -1.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6918 -5.5300 -1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3038 1.2940 -1.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4525 -2.6873 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6909 1.8450 1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8355 -1.6733 -1.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5787 -2.4611 -0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5768 1.7415 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8364 0.5589 3.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9831 -2.9448 1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8010 -2.0102 0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8299 2.1706 0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 27 1 0 0 0 0 2 46 1 0 0 0 0 3 47 1 0 0 0 0 4 47 1 0 0 0 0 5 47 1 0 0 0 0 6 18 2 0 0 0 0 7 20 2 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 23 1 0 0 0 0 10 18 1 0 0 0 0 10 19 2 0 0 0 0 11 22 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 15 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 16 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 17 20 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 24 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 31 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 35 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 33 1 0 0 0 0 28 68 1 0 0 0 0 29 34 2 0 0 0 0 29 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 32 36 1 0 0 0 0 33 76 1 0 0 0 0 34 77 1 0 0 0 0 35 37 2 0 0 0 0 35 38 1 0 0 0 0 36 39 2 0 0 0 0 36 40 1 0 0 0 0 37 41 1 0 0 0 0 37 78 1 0 0 0 0 38 42 2 0 0 0 0 38 79 1 0 0 0 0 39 43 1 0 0 0 0 39 80 1 0 0 0 0 40 44 2 0 0 0 0 40 81 1 0 0 0 0 41 46 2 0 0 0 0 41 82 1 0 0 0 0 42 46 1 0 0 0 0 42 83 1 0 0 0 0 43 45 2 0 0 0 0 43 84 1 0 0 0 0 44 45 1 0 0 0 0 44 85 1 0 0 0 0 45 47 1 0 0 0 0 M END > DB06311 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WDPFJWLDPVQCAJ-UHFFFAOYSA-N/SDF?record_type=3d > CCN(CC)CCN(CC1=CC=C(C=C1)C1=CC=C(C=C1)C(F)(F)F)C(=O)CN1C2=C(CCC2)C(=O)N=C1SCC1=CC=C(F)C=C1 > InChI=1S/C36H38F4N4O2S/c1-3-42(4-2)20-21-43(22-25-8-12-27(13-9-25)28-14-16-29(17-15-28)36(38,39)40)33(45)23-44-32-7-5-6-31(32)34(46)41-35(44)47-24-26-10-18-30(37)19-11-26/h8-19H,3-7,20-24H2,1-2H3 > WDPFJWLDPVQCAJ-UHFFFAOYSA-N > C36H38F4N4O2S > 666.78 > 666.265160306 > 5 > 85 > 67.93238884679218 > 0 > 0 > 0 > 0 > N-[2-(diethylamino)ethyl]-2-(2-{[(4-fluorophenyl)methyl]sulfanyl}-4-oxo-1H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-1-yl)-N-{[4'-(trifluoromethyl)-[1,1'-biphenyl]-4-yl]methyl}acetamide > 6.40 > 7.305826432666666 > -5.98 > 1 > 5 > 1 > 16.26572438174691 > 8.314789564587585 > 56.22 > 181.07889999999992 > 14 > 0 > 6.92e-04 g/l > darapladib > 0 $$$$