smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCCNC(=O)c1cn[nH]c1[C@@H]1CCCN(C(=O)[C@@H]2CSc3ccccc32)C1 ZINC000328608132 569419281 /nfs/dbraw/zinc/41/92/81/569419281.db2.gz YDLSRNAMTQTITJ-RHSMWYFYSA-N 0 1 414.531 2.956 20 30 HFEDMN COC(=O)c1cc(C#N)cnc1N1CCC2(CC1)CN(Cc1cccs1)CCO2 ZINC001164706975 719904454 /nfs/dbraw/zinc/90/44/54/719904454.db2.gz MGSWLZUQLRZTKQ-UHFFFAOYSA-N 0 1 412.515 2.673 20 30 HFEDMN N#CC1(c2ccc(N3CCc4ncc(CN5CCCC5)n4CC3)nc2)CCOCC1 ZINC001164737045 720579129 /nfs/dbraw/zinc/57/91/29/720579129.db2.gz ZZVDJHWTYGBGCK-UHFFFAOYSA-N 0 1 406.534 2.508 20 30 HFEDMN Cc1c(Cl)c(Cl)nc(N2CCN3C[C@H](Oc4cncnc4)C[C@H]3C2)c1C#N ZINC001164743627 720646850 /nfs/dbraw/zinc/64/68/50/720646850.db2.gz PRQHJZXERVWYSF-QWHCGFSZSA-N 0 1 405.289 2.700 20 30 HFEDMN Cn1cc(CN2CC[C@H]3CN(C(F)(F)c4cc(Cl)ncc4C#N)C[C@@H]3C2)cn1 ZINC001164771776 721141419 /nfs/dbraw/zinc/14/14/19/721141419.db2.gz TVQDTOJGGPFQGO-HOCLYGCPSA-N 0 1 406.868 2.843 20 30 HFEDMN Cn1cc(CN2CC[C@H]3CN(C(F)(F)c4cc(C#N)cc(Cl)n4)C[C@H]3C2)cn1 ZINC001164769943 721142507 /nfs/dbraw/zinc/14/25/07/721142507.db2.gz QLWJJEBBOZBFID-JKSUJKDBSA-N 0 1 406.868 2.843 20 30 HFEDMN Cn1cc(CN2CC[C@H]3CN(c4nc(C#N)ccc4NC(=O)C(C)(C)C)C[C@@H]3C2)cn1 ZINC001164773348 721173857 /nfs/dbraw/zinc/17/38/57/721173857.db2.gz WMOQAHAFDYKDNW-ROUUACIJSA-N 0 1 421.549 2.630 20 30 HFEDMN CN(C)C(=O)CN1CCC2(CCCN2c2c(C#N)cnc3cnc(Cl)cc32)CC1 ZINC001165007798 721732062 /nfs/dbraw/zinc/73/20/62/721732062.db2.gz HUGQTDQKBLYJPZ-UHFFFAOYSA-N 0 1 412.925 2.678 20 30 HFEDMN C=CCN1CCN(c2ncccc2S(=O)(=O)Nc2ccc(OCC)cc2)CC1 ZINC001165032118 721869167 /nfs/dbraw/zinc/86/91/67/721869167.db2.gz IFJVVLBDWNQBSC-UHFFFAOYSA-N 0 1 402.520 2.589 20 30 HFEDMN CN(C)S(=O)(=O)c1ccccc1NN=Cc1cccc(NC(=O)C(F)(F)F)c1 ZINC000793197322 1078098905 /nfs/dbraw/zinc/09/89/05/1078098905.db2.gz RUMAHRPIDHITPT-UHFFFAOYSA-N 0 1 414.409 2.884 20 30 HFEDMN Cc1ccc(S(=O)(=O)Nc2cc(C#N)ccc2O)cc1I ZINC000793404957 1078169072 /nfs/dbraw/zinc/16/90/72/1078169072.db2.gz KXJOHPIHUNMSNW-UHFFFAOYSA-N 0 1 414.224 2.978 20 30 HFEDMN C#C[C@@H](NC(=O)CNS(=O)(=O)c1c(F)cccc1F)c1ccc(Cl)cc1F ZINC000804416651 1078486218 /nfs/dbraw/zinc/48/62/18/1078486218.db2.gz HROAYRBLRVCWCT-OAHLLOKOSA-N 0 1 416.808 2.526 20 30 HFEDMN C#C[C@](C)(CC)NCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC ZINC001170452227 1078519347 /nfs/dbraw/zinc/51/93/47/1078519347.db2.gz SUKLRDDAUDHOLV-OAQYLSRUSA-N 0 1 421.563 2.590 20 30 HFEDMN C=CC[C@H](NC(=O)C(=O)N1CC[C@H](C)N(Cc2ccccc2)CC1)c1ccncc1 ZINC000805806141 1079282294 /nfs/dbraw/zinc/28/22/94/1079282294.db2.gz IZQXAPKFGOQVFH-UGKGYDQZSA-N 0 1 406.530 2.938 20 30 HFEDMN C=CC[C@@H](NC(=O)C(=O)NC[C@H](CC)N1CCc2ccccc2C1)c1ccncc1 ZINC000787631646 1076884622 /nfs/dbraw/zinc/88/46/22/1076884622.db2.gz MCTAROIZJGKJQC-FCHUYYIVSA-N 0 1 406.530 2.768 20 30 HFEDMN C[C@@H](OC(=O)[C@]1(C(F)(F)F)CCN(Cc2ccccc2)C1)C(=O)NC1(C#N)CCC1 ZINC000787706792 1076920143 /nfs/dbraw/zinc/92/01/43/1076920143.db2.gz SFLCJBGUMCTBTF-QRWLVFNGSA-N 0 1 423.435 2.935 20 30 HFEDMN COc1ccc(OC)c([C@@H]2C[C@H]2C(=O)OCC(=O)[C@H](C#N)c2nc(C)cs2)c1 ZINC000788189948 1077084053 /nfs/dbraw/zinc/08/40/53/1077084053.db2.gz BBCOPRCUZUYASU-IMJJTQAJSA-N 0 1 400.456 2.992 20 30 HFEDMN COc1ccc(OC)c([C@@H]2C[C@H]2C(=O)OCC(=O)C(C#N)c2nc(C)cs2)c1 ZINC000788189948 1077084059 /nfs/dbraw/zinc/08/40/59/1077084059.db2.gz BBCOPRCUZUYASU-IMJJTQAJSA-N 0 1 400.456 2.992 20 30 HFEDMN COc1ccc(NC(=O)C(C#N)C(=O)CC2CCC3(CC2)OCCO3)cc1OC ZINC000788350860 1077107616 /nfs/dbraw/zinc/10/76/16/1077107616.db2.gz INIGXXZITZLSJS-MRXNPFEDSA-N 0 1 402.447 2.675 20 30 HFEDMN C#CCn1ccc(CN(CC)C(=O)Nc2ccc(N3CCN(C)CC3)cc2OCC)n1 ZINC000788625060 1077233834 /nfs/dbraw/zinc/23/38/34/1077233834.db2.gz YYJGBSNFWQGZJC-UHFFFAOYSA-N 0 1 424.549 2.721 20 30 HFEDMN C=CC[C@]1(C(=O)N2CCN(CC(C)(C)O)[C@@H](C)C2)CCCN1C(=O)OC(C)(C)C ZINC000790950625 1077252321 /nfs/dbraw/zinc/25/23/21/1077252321.db2.gz QRLWJJWZAZOANY-HTAPYJJXSA-N 0 1 409.571 2.636 20 30 HFEDMN COc1cccc(C2=NO[C@H](C(=O)NC3(C#N)CCN(Cc4ccccc4)CC3)C2)c1 ZINC000791698552 1077532492 /nfs/dbraw/zinc/53/24/92/1077532492.db2.gz HLPVZRFSCCXWAA-QFIPXVFZSA-N 0 1 418.497 2.863 20 30 HFEDMN C#C[C@@H](CCC)NC(=O)c1cc(S(=O)(=O)Nc2ccc(OC)cc2)ccc1O ZINC000791737693 1077545080 /nfs/dbraw/zinc/54/50/80/1077545080.db2.gz GRBSNESCONNQJL-AWEZNQCLSA-N 0 1 402.472 2.733 20 30 HFEDMN CC1(NC(=S)C(=C(O)C2=CCC(=NC(N)=O)C=C2)[n+]2cc([O-])cc(Cl)c2)CC1 ZINC000789421595 1077552166 /nfs/dbraw/zinc/55/21/66/1077552166.db2.gz XREYLSOJISUNEZ-UHFFFAOYSA-O 0 1 419.914 2.989 20 30 HFEDMN N#C[C@@H](C(=O)CNC(=O)[C@H]1c2ccccc2C(=O)N1C1CC1)c1nccc2ccccc21 ZINC000792098521 1077714472 /nfs/dbraw/zinc/71/44/72/1077714472.db2.gz CBQSZRDKHFENLC-NZQKXSOJSA-N 0 1 424.460 2.887 20 30 HFEDMN CC(C)(C)OC(=O)N1CC2(C[C@@H]2C(=O)NC2(C#N)CCN(Cc3ccccc3)CC2)C1 ZINC000789845702 1077818767 /nfs/dbraw/zinc/81/87/67/1077818767.db2.gz NSEHDRAEZNUXPD-LJQANCHMSA-N 0 1 424.545 2.918 20 30 HFEDMN CCOC(=O)CON=C(C(=O)N(C)[C@H](C)c1nc2ccccc2s1)c1cc[nH]n1 ZINC000789957662 1077868409 /nfs/dbraw/zinc/86/84/09/1077868409.db2.gz UKLRLGNFPMTLOO-GFCCVEGCSA-N 0 1 415.475 2.523 20 30 HFEDMN CCCCCCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCOC[C@H]1c1nn[nH]n1 ZINC001170382262 1077964079 /nfs/dbraw/zinc/96/40/79/1077964079.db2.gz GGKBGEGAQXKROJ-CVEARBPZSA-N 0 1 424.546 2.744 20 30 HFEDMN C=CC[C@]1(C(=O)N2CCC(CN3CCOCC3)CC2)CCCN1C(=O)OC(C)(C)C ZINC000790329719 1077998141 /nfs/dbraw/zinc/99/81/41/1077998141.db2.gz IYIMWFRVLXFSAE-HSZRJFAPSA-N 0 1 421.582 2.903 20 30 HFEDMN Cc1cc(C[C@@H](C)NC(=O)C(=O)NCc2cccc(-c3ccc(C#N)s3)c2)n[nH]1 ZINC000806460239 1079733227 /nfs/dbraw/zinc/73/32/27/1079733227.db2.gz OJKMDCYFXPSLMU-CYBMUJFWSA-N 0 1 407.499 2.682 20 30 HFEDMN Cc1cc(C[C@H](C)NC(=O)C(=O)NCc2cccc(-c3ccc(C#N)s3)c2)n[nH]1 ZINC000806460240 1079733328 /nfs/dbraw/zinc/73/33/28/1079733328.db2.gz OJKMDCYFXPSLMU-ZDUSSCGKSA-N 0 1 407.499 2.682 20 30 HFEDMN N#Cc1ccccc1N1CCC(NC(=O)c2ccc3c(=O)[nH]c(=S)[nH]c3c2)CC1 ZINC000747337268 1079855365 /nfs/dbraw/zinc/85/53/65/1079855365.db2.gz OJXDKNPDGPBFRT-UHFFFAOYSA-N 0 1 405.483 2.895 20 30 HFEDMN C#CCOc1cccc(NC(=O)C(=O)Nc2cccc(NC(=O)CN(CC)CC)c2)c1 ZINC000807011110 1080209696 /nfs/dbraw/zinc/20/96/96/1080209696.db2.gz WRQSHJZHWKCLDJ-UHFFFAOYSA-N 0 1 422.485 2.556 20 30 HFEDMN CC(C)Oc1ccc([C@@H](CNC(=O)C(=O)Nc2cccc(OCC#N)c2)N(C)C)cc1 ZINC000807510080 1080714527 /nfs/dbraw/zinc/71/45/27/1080714527.db2.gz RMJNMIHDFDMTRW-OAQYLSRUSA-N 0 1 424.501 2.734 20 30 HFEDMN C#C[C@H](NC(=O)C(=O)Nc1cc(Cl)ccc1N1CCN(CC)CC1)C(C)(C)C ZINC000807536191 1080750903 /nfs/dbraw/zinc/75/09/03/1080750903.db2.gz LYTPZCQVECQBRK-SFHVURJKSA-N 0 1 404.942 2.585 20 30 HFEDMN C#CCOc1cc(F)ccc1NC(=O)C(=O)N[C@@H]1CCN(Cc2ccccc2)[C@H]1C ZINC000807544712 1080761351 /nfs/dbraw/zinc/76/13/51/1080761351.db2.gz ZGTMKNVSEYBFHF-QFBILLFUSA-N 0 1 409.461 2.555 20 30 HFEDMN N#Cc1ccc(-c2ccc(F)cc2)nc1N1CCN2C[C@@H](Oc3cncnc3)C[C@@H]2C1 ZINC001164746349 720625230 /nfs/dbraw/zinc/62/52/30/720625230.db2.gz XYCVIVZTELVWSN-UXHICEINSA-N 0 1 416.460 2.891 20 30 HFEDMN Cn1cc(CN2CC[C@H]3CN(C(F)(F)c4ccc(Cl)nc4C#N)C[C@@H]3C2)cn1 ZINC001164763443 721107793 /nfs/dbraw/zinc/10/77/93/721107793.db2.gz FYDSHOHOUVACNF-GJZGRUSLSA-N 0 1 406.868 2.843 20 30 HFEDMN Cc1nc(Cl)nc(N2CCC3(CC2)COCCN(Cc2ccncc2)C3)c1C#N ZINC001164963261 722056381 /nfs/dbraw/zinc/05/63/81/722056381.db2.gz KGFKHLOZGIWISV-UHFFFAOYSA-N 0 1 412.925 2.824 20 30 HFEDMN COc1ccc(C(C)=NNc2ccccc2S(=O)(=O)N(C)C)cc1NC(C)=O ZINC000793182242 1078095871 /nfs/dbraw/zinc/09/58/71/1078095871.db2.gz CTGUAPTZFJUDTN-UHFFFAOYSA-N 0 1 404.492 2.740 20 30 HFEDMN CCOc1c(OC)cc(CN=Nc2ccccc2S(=O)(=O)N(C)C)cc1OC ZINC000793195602 1078098081 /nfs/dbraw/zinc/09/80/81/1078098081.db2.gz CCMPQQYDCYHODS-UHFFFAOYSA-N 0 1 407.492 2.799 20 30 HFEDMN C#CCOc1cc(F)ccc1NS(=O)(=O)c1cc(COC)cc(C(=O)OC)c1 ZINC000793401249 1078168421 /nfs/dbraw/zinc/16/84/21/1078168421.db2.gz QDKGQYRTALRUOC-UHFFFAOYSA-N 0 1 407.419 2.572 20 30 HFEDMN C#C[C@H](NC(=O)NCc1cccnc1N1CCN(C)CC1)c1ccc(Cl)cc1F ZINC000805003667 1078848655 /nfs/dbraw/zinc/84/86/55/1078848655.db2.gz SFRWJYHCZHZIQE-IBGZPJMESA-N 0 1 415.900 2.800 20 30 HFEDMN C[C@@H](CC(=O)Nc1cc(Cl)c(O)cc1F)/N=C1/NS(=O)(=O)c2ccccc21 ZINC000805257639 1079000694 /nfs/dbraw/zinc/00/06/94/1079000694.db2.gz BEEQEOBTIKDQTJ-VIFPVBQESA-N 0 1 411.842 2.641 20 30 HFEDMN N#Cc1cccc(CN2CCC(NC(=O)C[C@@H]3C(=O)Nc4c3cccc4F)CC2)c1 ZINC001130341280 1079212871 /nfs/dbraw/zinc/21/28/71/1079212871.db2.gz FEYISIITYBBMCX-IBGZPJMESA-N 0 1 406.461 2.904 20 30 HFEDMN N#Cc1cccc(CN2CCC(NC(=O)c3ccc4c(c3)NC(=O)CS4)CC2)c1 ZINC001130341587 1079213196 /nfs/dbraw/zinc/21/31/96/1079213196.db2.gz OWBKKAJZUVYVNR-UHFFFAOYSA-N 0 1 406.511 2.997 20 30 HFEDMN N#Cc1cccc(CN2CCC(NC(=O)[C@H]3CC(=O)N(c4cccc(F)c4)C3)CC2)c1 ZINC001130341114 1079228734 /nfs/dbraw/zinc/22/87/34/1079228734.db2.gz BOSITEPYIKSJDE-IBGZPJMESA-N 0 1 420.488 2.831 20 30 HFEDMN CC(C)(C)OC(=O)NCC[C@@H]1CCCCN1CC(=O)NCc1ccc(C#N)cc1 ZINC000805764326 1079265145 /nfs/dbraw/zinc/26/51/45/1079265145.db2.gz CFTHIAQEVUPFKF-IBGZPJMESA-N 0 1 400.523 2.944 20 30 HFEDMN C=CC[C@H](NC(=O)C(=O)N(C)[C@H]1CCCN(Cc2ccccc2)C1)c1ccncc1 ZINC000805805917 1079282322 /nfs/dbraw/zinc/28/23/22/1079282322.db2.gz GSZOQRHFOGAXQG-VXKWHMMOSA-N 0 1 406.530 2.938 20 30 HFEDMN C=CC[C@H](NC(=O)C(=O)N(CC)[C@@H]1CCN(Cc2ccccc2)C1)c1ccncc1 ZINC000805808615 1079283678 /nfs/dbraw/zinc/28/36/78/1079283678.db2.gz VSNDSGJUVOZXMG-YADHBBJMSA-N 0 1 406.530 2.938 20 30 HFEDMN CCN(CC)[C@H](CNC(=O)C(=O)NCc1cc(C#N)ccc1F)c1ccsc1 ZINC000787617940 1076880692 /nfs/dbraw/zinc/88/06/92/1076880692.db2.gz WAWSYJHWRDMZOZ-GOSISDBHSA-N 0 1 402.495 2.574 20 30 HFEDMN CCN(CC)S(=O)(=O)c1ccc(N=NC2CCOc3ccc([N+](=O)[O-])cc32)nc1 ZINC000788419778 1077160504 /nfs/dbraw/zinc/16/05/04/1077160504.db2.gz NWKQZHPCXKRZFV-UHFFFAOYSA-N 0 1 419.463 2.619 20 30 HFEDMN C#CCn1ccc(CN(CC)C(=O)NC[C@@H](c2ccccc2OC)N2CCCC2)n1 ZINC000788851406 1077319815 /nfs/dbraw/zinc/31/98/15/1077319815.db2.gz WJAHWKACHCZRKM-NRFANRHFSA-N 0 1 409.534 2.894 20 30 HFEDMN COc1ccc(CN2CCCN(C(=O)NCc3ccc(OC)c(C#N)c3)CC2)cc1 ZINC000746784359 1077383777 /nfs/dbraw/zinc/38/37/77/1077383777.db2.gz DXRBNZTXWQXTSD-UHFFFAOYSA-N 0 1 408.502 2.993 20 30 HFEDMN CC[C@@H](C#N)Oc1cc(CNC(=O)C(=O)Nc2cc3cn[nH]c3cc2C)ccc1OC ZINC000792229405 1077753777 /nfs/dbraw/zinc/75/37/77/1077753777.db2.gz BYAPTFUPFIGLHT-INIZCTEOSA-N 0 1 421.457 2.816 20 30 HFEDMN C[C@@H](CNC(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1)NC(=O)OC(C)(C)C ZINC000792257337 1077783015 /nfs/dbraw/zinc/78/30/15/1077783015.db2.gz KJHWPRAEFGUZCL-KRWDZBQOSA-N 0 1 415.538 2.689 20 30 HFEDMN N#Cc1cc(Br)cc(N(C(=N)N)c2ccc(N3CCOCC3)cc2)n1 ZINC001170171215 1077904985 /nfs/dbraw/zinc/90/49/85/1077904985.db2.gz XTFIQMUROLYJMS-UHFFFAOYSA-N 0 1 401.268 2.584 20 30 HFEDMN CCOC(=O)c1ccc(OC(=O)CCCCCNC(=N)Nc2ncc(C#N)cn2)cc1 ZINC001170269363 1077923197 /nfs/dbraw/zinc/92/31/97/1077923197.db2.gz JNDXPYIOMVRCJI-UHFFFAOYSA-N 0 1 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