71657455 -OEChem-07201812433D 63 67 0 1 0 0 0 0 0999 V2000 0.2367 1.7522 2.7161 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.7894 -0.5708 0.5144 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.3205 -2.6904 0.4332 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5637 3.8143 -2.2065 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3412 -1.5725 -0.8463 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8598 -2.0676 1.0071 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9912 -4.2761 -0.1209 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4521 -0.8761 1.0660 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0737 -0.2983 -0.2327 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1322 -2.0562 -0.3402 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1069 -1.8902 0.9989 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3318 1.0974 -3.6846 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3629 3.4254 1.4274 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6615 -1.6537 0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5527 -1.1628 -0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8264 -1.3043 1.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7762 -1.4613 0.5863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9604 -1.4882 -0.9823 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2139 -0.0440 0.6612 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3777 -0.9032 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5587 -2.5303 -2.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8717 -1.3082 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9996 -3.8415 -1.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1927 -3.4515 -0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5807 1.4207 0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0848 0.6053 -1.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0600 -1.2678 0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9721 2.2969 1.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5546 1.8906 -0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7721 1.8061 -1.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8240 0.0953 0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4436 0.3000 -2.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3375 3.6430 1.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9201 3.2367 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3115 4.1130 0.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7201 0.8693 1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9080 2.6531 -2.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9566 -1.1053 1.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8093 0.2652 1.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3427 2.2562 -3.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5231 2.2797 1.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4553 -2.7311 0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4925 -1.7547 -1.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8081 -0.2875 2.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4474 -0.1016 -0.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9911 -2.0124 2.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3650 -0.3051 1.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2425 -0.5777 -1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9666 -0.4253 1.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1180 -2.3692 -2.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4932 -2.5401 -2.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2824 -4.5759 -2.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2274 -4.2614 -0.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0396 1.2508 -0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2218 2.0946 -0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9843 0.5892 0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9845 -0.6219 -2.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8721 4.3388 2.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6744 3.6040 -0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5949 5.1613 0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7893 -1.6248 2.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5295 0.8362 2.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4208 2.8813 -4.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 17 1 0 0 0 0 3 17 1 0 0 0 0 4 37 1 0 0 0 0 5 20 2 0 0 0 0 6 22 2 0 0 0 0 7 24 2 0 0 0 0 8 14 1 0 0 0 0 8 20 1 0 0 0 0 8 47 1 0 0 0 0 9 19 1 0 0 0 0 9 22 1 0 0 0 0 9 26 1 0 0 0 0 10 18 1 0 0 0 0 10 24 1 0 0 0 0 10 27 1 0 0 0 0 11 27 2 0 0 0 0 11 38 1 0 0 0 0 12 32 2 0 0 0 0 12 40 1 0 0 0 0 13 41 3 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 15 43 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 16 46 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 19 25 1 0 0 0 0 19 49 1 0 0 0 0 21 23 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 25 28 1 0 0 0 0 25 29 2 0 0 0 0 26 30 2 0 0 0 0 26 32 1 0 0 0 0 27 31 1 0 0 0 0 28 33 2 0 0 0 0 29 34 1 0 0 0 0 29 54 1 0 0 0 0 30 37 1 0 0 0 0 30 55 1 0 0 0 0 31 36 2 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 33 35 1 0 0 0 0 33 58 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 36 39 1 0 0 0 0 36 41 1 0 0 0 0 37 40 2 0 0 0 0 38 39 2 0 0 0 0 38 61 1 0 0 0 0 39 62 1 0 0 0 0 40 63 1 0 0 0 0 M END > DB14568 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WIJZXSAJMHAVGX-DHLKQENFSA-N/SDF?record_type=3d > [H][C@@](N(C(=O)[C@]1([H])CCC(=O)N1C1=NC=CC(=C1)C#N)C1=CC(F)=CN=C1)(C(=O)NC1CC(F)(F)C1)C1=C(Cl)C=CC=C1 > InChI=1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)/t22-,25-/m0/s1 > WIJZXSAJMHAVGX-DHLKQENFSA-N > C28H22ClF3N6O3 > 582.97 > 582.1394008 > 6 > 63 > 53.4182065517658 > 1 > 1 > 0 > 0 > (2S)-2-(2-chlorophenyl)-2-{1-[(2S)-1-(4-cyanopyridin-2-yl)-5-oxopyrrolidin-2-yl]-N-(5-fluoropyridin-3-yl)formamido}-N-(3,3-difluorocyclobutyl)acetamide > 2.52 > 3.012925503666666 > -4.45 > 1 > 5 > 0 > 13.673113271147905 > 12.140569113196655 > 1.8069764829009622 > 119.28999999999999 > 139.33199999999997 > 7 > 0 > 2.08e-02 g/l > (2S)-2-(2-chlorophenyl)-2-{1-[(2S)-1-(4-cyanopyridin-2-yl)-5-oxopyrrolidin-2-yl]-N-(5-fluoropyridin-3-yl)formamido}-N-(3,3-difluorocyclobutyl)acetamide > 0 $$$$