138497449 -OEChem-11232218243D 91 96 0 1 0 0 0 0 0999 V2000 8.0261 4.8260 -0.0227 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.1162 2.2708 -0.7566 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.1932 2.7801 3.1489 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.8724 4.0604 3.6859 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.8437 4.3441 1.7784 F 0 0 0 0 0 0 0 0 0 0 0 0 9.3689 4.6150 0.4714 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1066 5.7291 0.6337 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0995 0.9062 -1.2892 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5819 -2.5193 1.0069 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2632 3.3043 -0.2106 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6922 -1.9800 0.6073 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8645 -1.4841 -0.2389 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4632 -0.8116 -2.4175 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0272 0.9955 -2.8269 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3320 -4.3001 0.0895 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0328 -0.1686 -4.5923 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4353 -0.3916 -1.1758 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9693 -2.5235 -0.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7411 -3.5617 0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6369 -1.9131 -1.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -3.0265 1.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7939 -1.4362 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2557 1.9696 -0.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4075 0.8775 -0.6195 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6090 -0.9121 0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9285 3.3335 -0.8734 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1226 2.2201 -0.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7302 -2.0638 2.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7184 -1.9958 1.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3722 -1.7987 0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0332 -1.3366 -2.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8378 -3.0627 1.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4848 -3.1620 1.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0097 -3.3114 0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2784 -0.7476 1.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8823 -4.0073 1.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6181 -0.6244 1.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5854 -0.6591 -1.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8524 -4.4876 1.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1371 5.2999 -1.7288 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4318 0.3244 -0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2884 -3.8558 0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1117 1.1036 -1.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7620 0.7172 0.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1838 0.0160 -3.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6629 1.7594 0.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2407 2.4356 1.9934 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2802 3.4172 2.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1753 -1.1644 -5.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3718 -0.2873 -1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4313 -3.0418 -1.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2564 -4.4444 -0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6995 -3.8991 0.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7881 -1.0776 -1.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0672 -2.6733 -1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6747 -3.8548 2.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3915 -2.2489 2.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2766 -0.5710 0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8395 -1.0892 -0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0344 1.8063 0.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2969 2.0058 -1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0601 0.1107 -1.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3439 0.7035 0.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4298 -0.1460 1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6205 -1.2954 0.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0319 3.5693 -1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2936 4.0931 -0.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0679 2.1710 -0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3449 2.4083 -1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -1.0920 2.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8093 -2.7326 2.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0691 -1.6140 -1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0056 -0.8873 -3.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4515 -2.2634 -2.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9424 -1.3284 0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6789 0.1561 1.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8181 -5.0816 1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0423 0.3523 0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0303 -4.6946 1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5652 -5.3107 1.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4889 -4.5299 2.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6846 6.2463 -1.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6962 4.5567 -2.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1424 5.4642 -2.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3591 0.2581 1.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5347 1.6805 2.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1612 2.9715 1.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5659 0.4441 -5.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1335 -1.0051 -4.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2188 -1.1198 -6.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4829 -2.1705 -4.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 10 1 0 0 0 0 1 40 1 0 0 0 0 2 43 1 0 0 0 0 2 46 1 0 0 0 0 3 48 1 0 0 0 0 4 48 1 0 0 0 0 5 48 1 0 0 0 0 8 17 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 28 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 25 1 0 0 0 0 11 30 1 0 0 0 0 11 34 1 0 0 0 0 12 18 1 0 0 0 0 12 38 1 0 0 0 0 12 75 1 0 0 0 0 13 38 1 0 0 0 0 13 45 2 0 0 0 0 14 43 2 0 0 0 0 14 45 1 0 0 0 0 15 42 3 0 0 0 0 16 45 1 0 0 0 0 16 49 1 0 0 0 0 16 88 1 0 0 0 0 17 25 1 0 0 0 0 17 31 1 0 0 0 0 17 50 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 51 1 0 0 0 0 19 21 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 22 1 0 0 0 0 20 54 1 0 0 0 0 20 55 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 26 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 27 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 29 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 29 33 2 0 0 0 0 29 35 1 0 0 0 0 30 32 2 0 0 0 0 30 37 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 32 33 1 0 0 0 0 32 36 1 0 0 0 0 33 39 1 0 0 0 0 34 36 2 0 0 0 0 34 42 1 0 0 0 0 35 37 2 0 0 0 0 35 76 1 0 0 0 0 36 77 1 0 0 0 0 37 78 1 0 0 0 0 38 41 2 0 0 0 0 39 79 1 0 0 0 0 39 80 1 0 0 0 0 39 81 1 0 0 0 0 40 82 1 0 0 0 0 40 83 1 0 0 0 0 40 84 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 44 46 2 0 0 0 0 44 85 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 86 1 0 0 0 0 47 87 1 0 0 0 0 49 89 1 0 0 0 0 49 90 1 0 0 0 0 49 91 1 0 0 0 0 M END > DB17171 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BGGALFIXXQOTPY-NRFANRHFSA-N/SDF?record_type=3d > CNC1=NC(NC2CCN(CC3=CC=C4N(C[C@H](C)N5CCN(CC5)S(C)(=O)=O)C(=CC4=C3C)C#N)CC2)=C2C=C(CC(F)(F)F)SC2=N1 > InChI=1S/C33H42F3N9O2S2/c1-21(43-11-13-44(14-12-43)49(4,46)47)19-45-25(18-37)15-27-22(2)23(5-6-29(27)45)20-42-9-7-24(8-10-42)39-30-28-16-26(17-33(34,35)36)48-31(28)41-32(38-3)40-30/h5-6,15-16,21,24H,7-14,17,19-20H2,1-4H3,(H2,38,39,40,41)/t21-/m0/s1 > BGGALFIXXQOTPY-NRFANRHFSA-N > C33H42F3N9O2S2 > 717.88 > 717.285498465 > 9 > 91 > 3.223935562253039 > 75.13005549373929 > 1 > 2 > 0 > 0 > 1-[(2S)-2-(4-methanesulfonylpiperazin-1-yl)propyl]-4-methyl-5-[(4-{[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile > 4.56 > 4.160121416666668 > -4.49 > 1 > 1 > 6 > 1 > 19.900565368483807 > 16.457743716159882 > 8.758889495118654 > 122.42 > 189.91909999999993 > 10 > 0 > 2.32e-02 g/l > 1-[(2S)-2-(4-methanesulfonylpiperazin-1-yl)propyl]-4-methyl-5-[(4-{[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]indole-2-carbonitrile > 0 $$$$