smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H](CCC#N)[N@@H+]1CC[C@H](c2ccccc2)[C@H](NC(=O)C(F)(F)F)C1 ZINC000852672962 731617283 /nfs/dbraw/zinc/61/72/83/731617283.db2.gz DREYWPNXTFJCMW-NUEKZKHPSA-N -1 2 353.388 3.215 20 30 FGEDLM N#CC(C(=O)CSCC(=O)[O-])c1nc(-c2ccc(Cl)cc2)cs1 ZINC000740303567 597105906 /nfs/dbraw/zinc/10/59/06/597105906.db2.gz LCNZANYDCSNXEE-LLVKDONJSA-N -1 2 366.851 3.458 20 30 FGEDLM N#C[C@H](C(=O)[C@H]1CCC[C@H](C(=O)[O-])C1)c1nc(-c2ccncc2)cs1 ZINC000833063612 601237800 /nfs/dbraw/zinc/23/78/00/601237800.db2.gz KHESWXVJHZBNPC-MELADBBJSA-N -1 2 355.419 3.272 20 30 FGEDLM Cc1csc(C(C#N)C(=O)CSc2nc3ccc(C(=O)[O-])cc3o2)n1 ZINC000738813689 600275820 /nfs/dbraw/zinc/27/58/20/600275820.db2.gz DPBPWFGPKHKLRJ-SNVBAGLBSA-N -1 2 373.415 3.260 20 30 FGEDLM Cc1csc(C(C#N)C(=O)CSc2nc3ccc(C(=O)[O-])cc3o2)n1 ZINC000738813688 600275909 /nfs/dbraw/zinc/27/59/09/600275909.db2.gz DPBPWFGPKHKLRJ-JTQLQIEISA-N -1 2 373.415 3.260 20 30 FGEDLM N#CC(C(=O)[C@@H]1CCC[C@@H](NC(=O)[O-])C1)c1nc2cc(F)ccc2s1 ZINC000831064246 603439034 /nfs/dbraw/zinc/43/90/34/603439034.db2.gz DJBRMTAPSJNBFF-YUSALJHKSA-N -1 2 361.398 3.438 20 30 FGEDLM N#C[C@H](C(=O)[C@@H]1CCC[C@@H](NC(=O)[O-])C1)c1nc2cc(F)ccc2s1 ZINC000831064246 603439036 /nfs/dbraw/zinc/43/90/36/603439036.db2.gz DJBRMTAPSJNBFF-YUSALJHKSA-N -1 2 361.398 3.438 20 30 FGEDLM C#Cc1cccc(NS(=O)(=O)c2cc(C(=O)[O-])c(F)c(Cl)c2F)c1 ZINC000779830983 724429317 /nfs/dbraw/zinc/42/93/17/724429317.db2.gz SCDCXFKEJWYPAB-UHFFFAOYSA-N -1 2 371.748 3.099 20 30 FGEDLM N#CC(C(=O)CSCC(=O)[O-])c1nc(-c2ccc(Cl)cc2)cs1 ZINC000740303568 597105931 /nfs/dbraw/zinc/10/59/31/597105931.db2.gz LCNZANYDCSNXEE-NSHDSACASA-N -1 2 366.851 3.458 20 30 FGEDLM Cc1oc(C(=O)[O-])cc1S(=O)(=O)Nc1ccccc1SCCC#N ZINC000467749628 501860414 /nfs/dbraw/zinc/86/04/14/501860414.db2.gz PQWNNJSMEIUOAS-UHFFFAOYSA-N -1 2 366.420 3.093 20 30 FGEDLM N#C[C@@H](C(=O)CC[C@@H]1CCCN1C(=O)[O-])c1nc(-c2ccncc2)cs1 ZINC000833961675 605494584 /nfs/dbraw/zinc/49/45/84/605494584.db2.gz TWJBTJJRQSWSJW-KBPBESRZSA-N -1 2 370.434 3.304 20 30 FGEDLM N#Cc1nc(NC(=O)c2cc(-c3ccccc3)cc(Cl)c2[O-])[nH]c1C#N ZINC000162714133 496400789 /nfs/dbraw/zinc/40/07/89/496400789.db2.gz WWQNTCSTBYCEKN-UHFFFAOYSA-N -1 2 363.764 3.431 20 30 FGEDLM N#CC(C(=O)[C@@H]1C[C@@H]1C(=O)[O-])c1nc2cc(C(F)(F)F)ccc2s1 ZINC000739074843 599728675 /nfs/dbraw/zinc/72/86/75/599728675.db2.gz MDOFHYJWOVEHHQ-HRDYMLBCSA-N -1 2 354.309 3.212 20 30 FGEDLM N#C[C@H](C(=O)[C@@H]1C[C@@H]1C(=O)[O-])c1nc2cc(C(F)(F)F)ccc2s1 ZINC000739074843 599728677 /nfs/dbraw/zinc/72/86/77/599728677.db2.gz MDOFHYJWOVEHHQ-HRDYMLBCSA-N -1 2 354.309 3.212 20 30 FGEDLM CC(C)c1csc(C(C#N)C(=O)[C@@H](CNC(=O)[O-])c2ccccc2)n1 ZINC000824476949 603440771 /nfs/dbraw/zinc/44/07/71/603440771.db2.gz WMOCZJBIKZLSBF-KBPBESRZSA-N -1 2 357.435 3.494 20 30 FGEDLM C=C(C)COc1cccc(NS(=O)(=O)c2ccc(C(=O)[O-])cc2F)c1 ZINC000438771943 500818806 /nfs/dbraw/zinc/81/88/06/500818806.db2.gz IUILOSDJPSFJPW-UHFFFAOYSA-N -1 2 365.382 3.280 20 30 FGEDLM N#CC(C(=O)[C@H]1C[C@H]1C(=O)[O-])c1nc2cc(C(F)(F)F)ccc2s1 ZINC000739074836 599728528 /nfs/dbraw/zinc/72/85/28/599728528.db2.gz MDOFHYJWOVEHHQ-DJLDLDEBSA-N -1 2 354.309 3.212 20 30 FGEDLM N#C[C@H](C(=O)[C@H]1C[C@H]1C(=O)[O-])c1nc2cc(C(F)(F)F)ccc2s1 ZINC000739074836 599728529 /nfs/dbraw/zinc/72/85/29/599728529.db2.gz MDOFHYJWOVEHHQ-DJLDLDEBSA-N -1 2 354.309 3.212 20 30 FGEDLM N#C[C@H](C(=O)CCNC(=O)[O-])c1nc(C23CC4CC(CC(C4)C2)C3)cs1 ZINC000739075549 599799252 /nfs/dbraw/zinc/79/92/52/599799252.db2.gz SVCVQUKQEQVOSB-OBCXLNGBSA-N -1 2 373.478 3.445 20 30 FGEDLM N#CC(C(=O)CNC(=O)[O-])c1nc(C23CC4CC(CC(C4)C2)C3)cs1 ZINC000739076049 600129714 /nfs/dbraw/zinc/12/97/14/600129714.db2.gz XVZLILMVXNFKJI-FIVXQRBNSA-N -1 2 359.451 3.055 20 30 FGEDLM N#C[C@H](C(=O)CC[C@@H]1CCN(C(=O)[O-])C1)c1nc(-c2ccncc2)cs1 ZINC000833961604 605494502 /nfs/dbraw/zinc/49/45/02/605494502.db2.gz RWJWFLGASPGFPL-TZMCWYRMSA-N -1 2 370.434 3.161 20 30 FGEDLM N#CC(C(=O)[C@@H]1CC12CCN(C(=O)[O-])CC2)c1nc2ccccc2s1 ZINC000833961431 605948368 /nfs/dbraw/zinc/94/83/68/605948368.db2.gz SCHAEUNNSAEYQA-RYUDHWBXSA-N -1 2 355.419 3.253 20 30 FGEDLM N#C[C@@H](C(=O)[C@@H]1CC12CCN(C(=O)[O-])CC2)c1nc2ccccc2s1 ZINC000833961431 605948369 /nfs/dbraw/zinc/94/83/69/605948369.db2.gz SCHAEUNNSAEYQA-RYUDHWBXSA-N -1 2 355.419 3.253 20 30 FGEDLM CC(C)c1csc(C(C#N)C(=O)[C@H](CNC(=O)[O-])c2ccccc2)n1 ZINC000824476952 603440903 /nfs/dbraw/zinc/44/09/03/603440903.db2.gz WMOCZJBIKZLSBF-ZIAGYGMSSA-N -1 2 357.435 3.494 20 30 FGEDLM N#C[C@H](C(=O)[C@H]1CCC[C@H](NC(=O)[O-])C1)c1nc(-c2ccncc2)cs1 ZINC000831063932 604240821 /nfs/dbraw/zinc/24/08/21/604240821.db2.gz AALNWSFXFQTKAI-MELADBBJSA-N -1 2 370.434 3.208 20 30 FGEDLM N#CC(C(=O)c1cnc(NC(=O)[O-])cn1)c1nc(-c2ccccc2)cs1 ZINC000833960141 606012773 /nfs/dbraw/zinc/01/27/73/606012773.db2.gz GHUBTOIWXLXGPJ-NSHDSACASA-N -1 2 365.374 3.180 20 30 FGEDLM N#CCCSc1ccccc1NS(=O)(=O)c1cc(C(=O)[O-])cs1 ZINC000609379872 506870966 /nfs/dbraw/zinc/87/09/66/506870966.db2.gz PHEQEESKQDHFKQ-UHFFFAOYSA-N -1 2 368.461 3.253 20 30 FGEDLM N#C[C@@H](C(=O)CC[C@@H]1CCN(C(=O)[O-])C1)c1nc(-c2ccncc2)cs1 ZINC000833961603 605494977 /nfs/dbraw/zinc/49/49/77/605494977.db2.gz RWJWFLGASPGFPL-OCCSQVGLSA-N -1 2 370.434 3.161 20 30 FGEDLM CC(C)(C#N)c1ccc(NS(=O)(=O)c2cc(C(=O)[O-])cs2)cc1 ZINC000026547930 494831434 /nfs/dbraw/zinc/83/14/34/494831434.db2.gz GGJHCECKAJPICG-UHFFFAOYSA-N -1 2 350.421 3.048 20 30 FGEDLM Cc1sc(NS(=O)(=O)c2ccc(Cl)c(C#N)c2)c(C(=O)[O-])c1C ZINC000833758225 605303115 /nfs/dbraw/zinc/30/31/15/605303115.db2.gz SFYXZNJWTHOHAF-UHFFFAOYSA-N -1 2 370.839 3.389 20 30 FGEDLM N#CC(C(=O)[C@H]1CCC[C@@H](NC(=O)[O-])C1)c1nc2cc(F)ccc2s1 ZINC000831064245 603439304 /nfs/dbraw/zinc/43/93/04/603439304.db2.gz DJBRMTAPSJNBFF-MVWJERBFSA-N -1 2 361.398 3.438 20 30 FGEDLM N#C[C@H](C(=O)[C@H]1CCC[C@@H](NC(=O)[O-])C1)c1nc2cc(F)ccc2s1 ZINC000831064245 603439306 /nfs/dbraw/zinc/43/93/06/603439306.db2.gz DJBRMTAPSJNBFF-MVWJERBFSA-N -1 2 361.398 3.438 20 30 FGEDLM Cc1cc(S(=O)(=O)Nc2ccc(C(C)(C)C#N)cc2)sc1C(=O)[O-] ZINC000192769161 497208722 /nfs/dbraw/zinc/20/87/22/497208722.db2.gz ZONPPBXNWWKDHV-UHFFFAOYSA-N -1 2 364.448 3.357 20 30 FGEDLM N#Cc1c(C2CC2)[nH][nH]c1=NC(=O)c1cc(Oc2ccccc2)ccc1[O-] ZINC000436720778 501196140 /nfs/dbraw/zinc/19/61/40/501196140.db2.gz FJVKSMIIZGYECD-UHFFFAOYSA-N -1 2 360.373 3.331 20 30 FGEDLM Cc1c(Cl)ccc(C(=O)[O-])c1NS(=O)(=O)c1ccc(C#N)cc1F ZINC000614325652 507461308 /nfs/dbraw/zinc/46/13/08/507461308.db2.gz BNGZENQHSRLOQP-UHFFFAOYSA-N -1 2 368.773 3.158 20 30 FGEDLM C=C(C)COc1cccc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2F)c1 ZINC000736094817 600099045 /nfs/dbraw/zinc/09/90/45/600099045.db2.gz XWRCEJNTIPHTJN-UHFFFAOYSA-N -1 2 365.382 3.280 20 30 FGEDLM N#CC(C(=O)C1(CNC(=O)[O-])CCCC1)c1nc2cc(F)ccc2s1 ZINC000831064845 603786493 /nfs/dbraw/zinc/78/64/93/603786493.db2.gz NZFKKDDTFPQZMN-LLVKDONJSA-N -1 2 361.398 3.440 20 30 FGEDLM COc1cc(/C=C/C(=O)c2ccc(O)c(Cl)c2)ccc1OCC(=O)[O-] ZINC000768759079 723666583 /nfs/dbraw/zinc/66/65/83/723666583.db2.gz XEEROHFFFXGJDQ-GORDUTHDSA-N -1 2 362.765 3.414 20 30 FGEDLM N#C[C@@H](C(=O)CCNC(=O)[O-])c1nc(C23CC4CC(CC(C4)C2)C3)cs1 ZINC000739075546 599799479 /nfs/dbraw/zinc/79/94/79/599799479.db2.gz SVCVQUKQEQVOSB-DHMWACEASA-N -1 2 373.478 3.445 20 30 FGEDLM CSc1[n-]c(=O)c(C(=O)Nc2cc(F)cc(Cl)c2O)cc1C#N ZINC000474440285 501838345 /nfs/dbraw/zinc/83/83/45/501838345.db2.gz XVYSYZOOKMKZIS-UHFFFAOYSA-N -1 2 353.762 3.131 20 30 FGEDLM N#CC(C(=O)[C@@H]1CCC[C@H](NC(=O)[O-])C1)c1nc2cc(F)ccc2s1 ZINC000831064244 603439187 /nfs/dbraw/zinc/43/91/87/603439187.db2.gz DJBRMTAPSJNBFF-ADEWGFFLSA-N -1 2 361.398 3.438 20 30 FGEDLM N#C[C@H](C(=O)[C@@H]1CCC[C@H](NC(=O)[O-])C1)c1nc2cc(F)ccc2s1 ZINC000831064244 603439192 /nfs/dbraw/zinc/43/91/92/603439192.db2.gz DJBRMTAPSJNBFF-ADEWGFFLSA-N -1 2 361.398 3.438 20 30 FGEDLM COc1ccc(-c2csc(C(C#N)C(=O)[C@@H](C)CN(C)C(=O)[O-])n2)cc1 ZINC000829244050 604254911 /nfs/dbraw/zinc/25/49/11/604254911.db2.gz YXABCZJKRGJIEG-SMDDNHRTSA-N -1 2 373.434 3.241 20 30 FGEDLM COc1ccc(-c2csc([C@H](C#N)C(=O)[C@@H](C)CN(C)C(=O)[O-])n2)cc1 ZINC000829244050 604254913 /nfs/dbraw/zinc/25/49/13/604254913.db2.gz YXABCZJKRGJIEG-SMDDNHRTSA-N -1 2 373.434 3.241 20 30 FGEDLM Cc1c(C(=O)[O-])csc1NS(=O)(=O)c1ccc(C#N)cc1Cl ZINC000833741500 605597141 /nfs/dbraw/zinc/59/71/41/605597141.db2.gz PKKRTPBXINRBAC-UHFFFAOYSA-N -1 2 356.812 3.081 20 30 FGEDLM N#CC(C(=O)[C@@H]1CC12CCN(C(=O)[O-])CC2)c1nc2ccccc2s1 ZINC000833961427 605948034 /nfs/dbraw/zinc/94/80/34/605948034.db2.gz SCHAEUNNSAEYQA-NEPJUHHUSA-N -1 2 355.419 3.253 20 30 FGEDLM N#C[C@H](C(=O)[C@@H]1CC12CCN(C(=O)[O-])CC2)c1nc2ccccc2s1 ZINC000833961427 605948037 /nfs/dbraw/zinc/94/80/37/605948037.db2.gz SCHAEUNNSAEYQA-NEPJUHHUSA-N -1 2 355.419 3.253 20 30 FGEDLM N#Cc1cccc(SC=C(O)C(C(=O)[O-])c2nc3ccccc3[nH]2)c1 ZINC000833074779 601319220 /nfs/dbraw/zinc/31/92/20/601319220.db2.gz CDWJNVZFRDVKLW-UHFFFAOYSA-N -1 2 351.387 3.053 20 30 FGEDLM COc1ccc(-c2csc(C(C#N)C(=O)C(C)(C)CNC(=O)[O-])n2)cc1 ZINC000829242886 603786372 /nfs/dbraw/zinc/78/63/72/603786372.db2.gz FNBJNAPKIUJIMF-ZDUSSCGKSA-N -1 2 373.434 3.289 20 30 FGEDLM COc1ccc(-c2csc([C@@H](C#N)C(=O)C(C)(C)CNC(=O)[O-])n2)cc1 ZINC000829242886 603786373 /nfs/dbraw/zinc/78/63/73/603786373.db2.gz FNBJNAPKIUJIMF-ZDUSSCGKSA-N -1 2 373.434 3.289 20 30 FGEDLM COc1ccc(-c2csc(C(C#N)C(=O)[C@H](C)CN(C)C(=O)[O-])n2)cc1 ZINC000829244048 604254739 /nfs/dbraw/zinc/25/47/39/604254739.db2.gz YXABCZJKRGJIEG-RISCZKNCSA-N -1 2 373.434 3.241 20 30 FGEDLM COc1ccc(-c2csc([C@@H](C#N)C(=O)[C@H](C)CN(C)C(=O)[O-])n2)cc1 ZINC000829244048 604254740 /nfs/dbraw/zinc/25/47/40/604254740.db2.gz YXABCZJKRGJIEG-RISCZKNCSA-N -1 2 373.434 3.241 20 30 FGEDLM Cc1sc(NS(=O)(=O)c2cccc(Cl)c2C#N)c(C(=O)[O-])c1C ZINC000833758081 605303219 /nfs/dbraw/zinc/30/32/19/605303219.db2.gz LSHIFANFMKUKRN-UHFFFAOYSA-N -1 2 370.839 3.389 20 30 FGEDLM N#C[C@@H](C(=O)CC1CCN(C(=O)[O-])CC1)c1nc2cc(F)ccc2s1 ZINC000833960145 606087279 /nfs/dbraw/zinc/08/72/79/606087279.db2.gz GHVAHNRFZQYRKE-LBPRGKRZSA-N -1 2 361.398 3.392 20 30 FGEDLM C=CCOc1cccc(NS(=O)(=O)c2cc(C(=O)[O-])cc(C)c2F)c1 ZINC000749144674 722717715 /nfs/dbraw/zinc/71/77/15/722717715.db2.gz ZHKRPQRKGMMXLI-UHFFFAOYSA-N -1 2 365.382 3.198 20 30 FGEDLM N#CC(C(=O)CSCC(=O)[O-])c1nc(-c2c(F)cccc2F)cs1 ZINC000740303547 597106731 /nfs/dbraw/zinc/10/67/31/597106731.db2.gz KQQDXFMRSRKNBM-MRVPVSSYSA-N -1 2 368.386 3.082 20 30 FGEDLM N#C[C@H](C(=O)[C@@H]1CC[C@H](NC(=O)[O-])C1)c1nc(-c2ccccc2)cs1 ZINC000831066178 604225502 /nfs/dbraw/zinc/22/55/02/604225502.db2.gz VHXMQYSKBRLUBF-HZSPNIEDSA-N -1 2 355.419 3.423 20 30 FGEDLM CC(C)c1cccc(C(=O)[O-])c1NS(=O)(=O)c1ccc(C#N)cc1F ZINC000610057588 507085455 /nfs/dbraw/zinc/08/54/55/507085455.db2.gz MXQRJLNCSFIMCH-UHFFFAOYSA-N -1 2 362.382 3.320 20 30 FGEDLM N#CC(C(=O)c1ccc(C(=O)[O-])s1)c1nc(-c2ccncc2)cs1 ZINC000739073152 600459699 /nfs/dbraw/zinc/45/96/99/600459699.db2.gz BSVACTQUWGIBEJ-JTQLQIEISA-N -1 2 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N#C[C@H](C(=O)CC[C@H]1CCN(C(=O)[O-])C1)c1nc2cc(F)ccc2s1 ZINC000833961961 605501511 /nfs/dbraw/zinc/50/15/11/605501511.db2.gz VSGHIIYHMJMASO-CMPLNLGQSA-N -1 2 361.398 3.392 20 30 FGEDLM N#CC(C(=O)C1CN(C(=O)[O-])C1)c1nc2cc(C(F)(F)F)ccc2s1 ZINC000833962000 605586512 /nfs/dbraw/zinc/58/65/12/605586512.db2.gz WIOZTOAYVRQZAZ-VIFPVBQESA-N -1 2 369.324 3.101 20 30 FGEDLM C=CCOc1cccc(NS(=O)(=O)c2cc(C(=O)[O-])c(C)cc2F)c1 ZINC000753774671 722912499 /nfs/dbraw/zinc/91/24/99/722912499.db2.gz MKOLESSLGCGBKR-UHFFFAOYSA-N -1 2 365.382 3.198 20 30 FGEDLM N#C[C@H](C(=O)[C@@H]1CCC[C@@H](C(=O)[O-])C1)c1nc(-c2ccncc2)cs1 ZINC000833063613 601237610 /nfs/dbraw/zinc/23/76/10/601237610.db2.gz KHESWXVJHZBNPC-MGPQQGTHSA-N -1 2 355.419 3.272 20 30 FGEDLM N#CC(C(=O)C1CN(C(=O)[O-])C1)c1nc(-c2ccc(Cl)cc2)cs1 ZINC000833961635 605586372 /nfs/dbraw/zinc/58/63/72/605586372.db2.gz SMCVCQHDYASMNO-GFCCVEGCSA-N -1 2 361.810 3.250 20 30 FGEDLM