smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)(C)c1cnc([C@H](C#N)C(=O)[C@@H]2CCC[C@@H](C(=O)[O-])C2)s1 ZINC001590515506 990127069 /nfs/dbraw/zinc/12/70/69/990127069.db2.gz OUOSGJUBDDCKOV-IJLUTSLNSA-N -1 2 334.441 3.508 20 30 EHEDLM CC(C)(C)c1cnc([C@H](C#N)C(=O)[C@@H]2CCC[C@H](C(=O)[O-])C2)s1 ZINC001590515505 990127347 /nfs/dbraw/zinc/12/73/47/990127347.db2.gz OUOSGJUBDDCKOV-GRYCIOLGSA-N -1 2 334.441 3.508 20 30 EHEDLM CC(C)(C)c1cnc([C@H](C#N)C(=O)[C@H]2CCC[C@@H](C(=O)[O-])C2)s1 ZINC001590515507 990126922 /nfs/dbraw/zinc/12/69/22/990126922.db2.gz OUOSGJUBDDCKOV-QJPTWQEYSA-N -1 2 334.441 3.508 20 30 EHEDLM O=C([O-])c1ccc(C(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)c(O)c1 ZINC000806558941 1135458878 /nfs/dbraw/zinc/45/88/78/1135458878.db2.gz PWPCBQPBZUFCPW-QHHAFSJGSA-N -1 2 347.710 3.548 20 30 EHEDLM CC(C)c1csc([C@@H](C#N)C(=O)CCc2ccccc2C(=O)[O-])n1 ZINC000833511294 604787171 /nfs/dbraw/zinc/78/71/71/604787171.db2.gz KNQZGXGAIDCMLD-AWEZNQCLSA-N -1 2 342.420 3.774 20 30 EHEDLM O=C([O-])CCOc1ccc(/C=C\C(=O)c2ccc(O)c(Cl)c2)cc1 ZINC000588480251 1023896268 /nfs/dbraw/zinc/89/62/68/1023896268.db2.gz GTKYJBMUZPFHSE-CLTKARDFSA-N -1 2 346.766 3.795 20 30 EHEDLM C[C@@H]1CCCc2ncc(C(=O)C(C#N)c3cc(C(F)(F)F)ccn3)n21 ZINC000651360555 1038509009 /nfs/dbraw/zinc/50/90/09/1038509009.db2.gz FXCHAXWWQVHKGL-PWSUYJOCSA-N -1 2 348.328 3.684 20 30 EHEDLM N#CC(C(=O)c1ccc(C(=O)[O-])s1)c1nc2cc(F)ccc2s1 ZINC000739075653 600127189 /nfs/dbraw/zinc/12/71/89/600127189.db2.gz UMRZQDQKTMXBBW-QMMMGPOBSA-N -1 2 346.364 3.685 20 30 EHEDLM C[C@@H](Oc1ccc(/C=C\C(=O)c2ccc(O)c(Cl)c2)cc1)C(=O)[O-] ZINC000794713048 978817635 /nfs/dbraw/zinc/81/76/35/978817635.db2.gz QBKSTMKKWHSULA-LAUIRUGDSA-N -1 2 346.766 3.794 20 30 EHEDLM N#Cc1c(F)ccc(/C=C/C(=O)c2ccc(C(=O)[O-])cc2O)c1Cl ZINC000806558809 1135459578 /nfs/dbraw/zinc/45/95/78/1135459578.db2.gz MLBWSVXAXQAQCY-ZZXKWVIFSA-N -1 2 345.713 3.651 20 30 EHEDLM O=C([O-])C[C@H](/N=C\c1cc([N+](=O)[O-])ccc1O)c1ccc(Cl)cc1 ZINC000833265070 601366159 /nfs/dbraw/zinc/36/61/59/601366159.db2.gz RVQMPBLICVWMGV-WXARJGPPSA-N -1 2 348.742 3.589 20 30 EHEDLM N#CCc1cccc2c1CC[N@@H+](Cc1cc(Cl)cc(F)c1O)C2 ZINC000862542613 1137149080 /nfs/dbraw/zinc/14/90/80/1137149080.db2.gz VFAKJQFXRDLNGK-UHFFFAOYSA-N -1 2 330.790 3.809 20 30 EHEDLM C[C@H](Oc1ccc(/C=C\C(=O)c2cc(Cl)ccc2O)cc1)C(=O)[O-] ZINC000794700280 1137235962 /nfs/dbraw/zinc/23/59/62/1137235962.db2.gz IPOPPLFDFBUBOK-OHYQPGSNSA-N -1 2 346.766 3.794 20 30 EHEDLM CC(C)c1csc([C@H](C#N)C(=O)CCc2ccc(C(=O)[O-])cc2)n1 ZINC000827139857 601194452 /nfs/dbraw/zinc/19/44/52/601194452.db2.gz TYGJZKZUGFHMEK-CQSZACIVSA-N -1 2 342.420 3.774 20 30 EHEDLM N#Cc1c(F)ccc(/C=C\C(=O)c2cc(C(=O)[O-])ccc2O)c1Cl ZINC000761477806 1036133342 /nfs/dbraw/zinc/13/33/42/1036133342.db2.gz AHWTZAMGJRIYQF-DJWKRKHSSA-N -1 2 345.713 3.651 20 30 EHEDLM C[C@@H](Oc1ccc(/C=C/C(=O)c2ccc(O)c(Cl)c2)cc1)C(=O)[O-] ZINC000794713056 978817821 /nfs/dbraw/zinc/81/78/21/978817821.db2.gz QBKSTMKKWHSULA-SOZJPDODSA-N -1 2 346.766 3.794 20 30 EHEDLM C[C@@H]1CCCc2ncc(C(=O)C(C#N)c3cc(C(F)(F)F)ccn3)n21 ZINC000651360556 1038509419 /nfs/dbraw/zinc/50/94/19/1038509419.db2.gz FXCHAXWWQVHKGL-ZYHUDNBSSA-N -1 2 348.328 3.684 20 30 EHEDLM O=C([O-])c1ccc(C(=O)/C=C\c2ccc(Cl)c([N+](=O)[O-])c2)c(O)c1 ZINC000806558940 1135458952 /nfs/dbraw/zinc/45/89/52/1135458952.db2.gz PWPCBQPBZUFCPW-KXFIGUGUSA-N -1 2 347.710 3.548 20 30 EHEDLM N#Cc1ccc(C(=O)[O-])nc1/C=C\c1cc(Cl)c(O)cc1Cl ZINC000436768796 1021217497 /nfs/dbraw/zinc/21/74/97/1021217497.db2.gz GVTXDYCCSXBQSV-IWQZZHSRSA-N -1 2 335.146 3.834 20 30 EHEDLM O=C([O-])c1ccc(C(=O)/C=C/c2cc([N+](=O)[O-])ccc2Cl)c(O)c1 ZINC000806558384 1135458712 /nfs/dbraw/zinc/45/87/12/1135458712.db2.gz BAXCURYCRFTMNM-QHHAFSJGSA-N -1 2 347.710 3.548 20 30 EHEDLM N#CC(C(=O)[C@@H]1CCC[C@@H](C(=O)[O-])C1)c1nc2cc(F)ccc2s1 ZINC000833063891 601239615 /nfs/dbraw/zinc/23/96/15/601239615.db2.gz MYWISKMBFIWOOE-CKYFFXLPSA-N -1 2 346.383 3.503 20 30 EHEDLM N#C[C@H](C(=O)[C@@H]1CCC[C@@H](C(=O)[O-])C1)c1nc2cc(F)ccc2s1 ZINC000833063891 601239616 /nfs/dbraw/zinc/23/96/16/601239616.db2.gz MYWISKMBFIWOOE-CKYFFXLPSA-N -1 2 346.383 3.503 20 30 EHEDLM Cc1c(Cl)cc(NC(=O)c2ccc(C#N)cc2O)c([O-])c1Cl ZINC001195758328 1135461186 /nfs/dbraw/zinc/46/11/86/1135461186.db2.gz NPEYDASDRBATSA-UHFFFAOYSA-N -1 2 337.162 3.837 20 30 EHEDLM CC(C)c1csc(C(C#N)C(=O)Cc2ccc(NC(=O)[O-])cc2)n1 ZINC000824475868 603440418 /nfs/dbraw/zinc/44/04/18/603440418.db2.gz BVKYMAWZXMBHTA-ZDUSSCGKSA-N -1 2 343.408 3.775 20 30 EHEDLM CC(C)c1csc([C@@H](C#N)C(=O)Cc2ccc(NC(=O)[O-])cc2)n1 ZINC000824475868 603440421 /nfs/dbraw/zinc/44/04/21/603440421.db2.gz BVKYMAWZXMBHTA-ZDUSSCGKSA-N -1 2 343.408 3.775 20 30 EHEDLM O=C([O-])CCOc1ccc(/C=C/C(=O)c2ccc(O)c(Cl)c2)cc1 ZINC000119268835 1018132877 /nfs/dbraw/zinc/13/28/77/1018132877.db2.gz GTKYJBMUZPFHSE-XVNBXDOJSA-N -1 2 346.766 3.795 20 30 EHEDLM CC(C)Oc1c(N=Cc2cc([N+](=O)[O-])ccc2O)cccc1C(=O)[O-] ZINC001591740870 975744464 /nfs/dbraw/zinc/74/44/64/975744464.db2.gz KVPYJZYGOSCBFI-UHFFFAOYSA-N -1 2 344.323 3.536 20 30 EHEDLM O=C([O-])c1ccc(C(=O)/C=C\c2cc([N+](=O)[O-])ccc2Cl)c(O)c1 ZINC000806558383 1135458917 /nfs/dbraw/zinc/45/89/17/1135458917.db2.gz BAXCURYCRFTMNM-KXFIGUGUSA-N -1 2 347.710 3.548 20 30 EHEDLM C[C@H](Oc1ccc(/C=C/C(=O)c2cc(Cl)ccc2O)cc1)C(=O)[O-] ZINC000794700282 1137235907 /nfs/dbraw/zinc/23/59/07/1137235907.db2.gz IPOPPLFDFBUBOK-VUQUXZKVSA-N -1 2 346.766 3.794 20 30 EHEDLM Cc1ccc(-c2csc([C@H](C#N)C(=O)CCCC(=O)[O-])n2)cc1 ZINC001594335604 958262504 /nfs/dbraw/zinc/26/25/04/958262504.db2.gz HDWSTOSNQSGVHF-CYBMUJFWSA-N -1 2 328.393 3.550 20 30 EHEDLM N#CC(C(=O)[C@H]1CCC[C@H](C(=O)[O-])C1)c1nc2cc(F)ccc2s1 ZINC000833063893 601239591 /nfs/dbraw/zinc/23/95/91/601239591.db2.gz MYWISKMBFIWOOE-JBLDHEPKSA-N -1 2 346.383 3.503 20 30 EHEDLM N#C[C@H](C(=O)[C@H]1CCC[C@H](C(=O)[O-])C1)c1nc2cc(F)ccc2s1 ZINC000833063893 601239593 /nfs/dbraw/zinc/23/95/93/601239593.db2.gz MYWISKMBFIWOOE-JBLDHEPKSA-N -1 2 346.383 3.503 20 30 EHEDLM N#Cc1csc(C(=O)Nc2nc(-c3cccc4ccccc43)n[nH]2)c1 ZINC000438999455 1025384160 /nfs/dbraw/zinc/38/41/60/1025384160.db2.gz LWJNCKYPYWNJTP-UHFFFAOYSA-N -1 2 345.387 3.810 20 30 EHEDLM C[C@H]1CCCc2ncc(C(=O)C(C#N)c3cc(C(F)(F)F)ccn3)n21 ZINC000651360554 1038508283 /nfs/dbraw/zinc/50/82/83/1038508283.db2.gz FXCHAXWWQVHKGL-JQWIXIFHSA-N -1 2 348.328 3.684 20 30 EHEDLM CC(C)(C)c1cnc([C@H](C#N)C(=O)[C@H]2CCC[C@H](C(=O)[O-])C2)s1 ZINC001590515508 990127393 /nfs/dbraw/zinc/12/73/93/990127393.db2.gz OUOSGJUBDDCKOV-SDDRHHMPSA-N -1 2 334.441 3.508 20 30 EHEDLM C[C@@H](Oc1cccc(/C=C\C(=O)c2ccc(O)c(Cl)c2)c1)C(=O)[O-] ZINC000588480347 1023898189 /nfs/dbraw/zinc/89/81/89/1023898189.db2.gz NYHZGAUCXCYHLU-JPVGGKMYSA-N -1 2 346.766 3.794 20 30 EHEDLM N#CCc1cccc2c1CC[N@@H+](Cc1cc(Cl)c(F)cc1O)C2 ZINC000862544659 1137149522 /nfs/dbraw/zinc/14/95/22/1137149522.db2.gz RPJVVCMWIUODHR-UHFFFAOYSA-N -1 2 330.790 3.809 20 30 EHEDLM N#CC(C(=O)c1ccc(C(=O)[O-])s1)c1nc2cc(F)ccc2s1 ZINC000739075647 600127133 /nfs/dbraw/zinc/12/71/33/600127133.db2.gz UMRZQDQKTMXBBW-MRVPVSSYSA-N -1 2 346.364 3.685 20 30 EHEDLM C[C@H](Oc1ccc(/C=C/C(=O)c2ccc(O)c(Cl)c2)cc1)C(=O)[O-] ZINC000794713060 978817509 /nfs/dbraw/zinc/81/75/09/978817509.db2.gz QBKSTMKKWHSULA-VUQUXZKVSA-N -1 2 346.766 3.794 20 30 EHEDLM N#CCc1cccc2c1CC[N@H+](Cc1c(O)ccc(Cl)c1F)C2 ZINC000862542349 1137149419 /nfs/dbraw/zinc/14/94/19/1137149419.db2.gz MUKHWDSQOIGDSL-UHFFFAOYSA-N -1 2 330.790 3.809 20 30 EHEDLM C[C@@H](Oc1ccc(/C=C\C(=O)c2cc(Cl)ccc2O)cc1)C(=O)[O-] ZINC000794700276 1137235844 /nfs/dbraw/zinc/23/58/44/1137235844.db2.gz IPOPPLFDFBUBOK-LAUIRUGDSA-N -1 2 346.766 3.794 20 30 EHEDLM CC(C)c1csc([C@H](C#N)C(=O)CCc2ccccc2C(=O)[O-])n1 ZINC000833511295 604787334 /nfs/dbraw/zinc/78/73/34/604787334.db2.gz KNQZGXGAIDCMLD-CQSZACIVSA-N -1 2 342.420 3.774 20 30 EHEDLM CCCCCCCS(=O)(=O)Nc1nc(C(=O)[O-])c(C(C)C)s1 ZINC001595708727 982286349 /nfs/dbraw/zinc/28/63/49/982286349.db2.gz DSOUAJZIULMIAR-UHFFFAOYSA-N -1 2 348.490 3.677 20 30 EHEDLM Cc1c(Cl)cc(NC(=O)c2cccc(C#N)c2[O-])c(O)c1Cl ZINC001193652254 1135167414 /nfs/dbraw/zinc/16/74/14/1135167414.db2.gz AQXVFWRQGBBCLQ-UHFFFAOYSA-N -1 2 337.162 3.837 20 30 EHEDLM C[C@@H](Oc1ccc(/C=C/C(=O)c2cc(Cl)ccc2O)cc1)C(=O)[O-] ZINC000794700281 1137235824 /nfs/dbraw/zinc/23/58/24/1137235824.db2.gz IPOPPLFDFBUBOK-SOZJPDODSA-N -1 2 346.766 3.794 20 30 EHEDLM CC(C)c1csc(C(C#N)C(=O)Cc2ccc(NC(=O)[O-])cc2)n1 ZINC000824475859 603440200 /nfs/dbraw/zinc/44/02/00/603440200.db2.gz BVKYMAWZXMBHTA-CYBMUJFWSA-N -1 2 343.408 3.775 20 30 EHEDLM CC(C)c1csc([C@H](C#N)C(=O)Cc2ccc(NC(=O)[O-])cc2)n1 ZINC000824475859 603440204 /nfs/dbraw/zinc/44/02/04/603440204.db2.gz BVKYMAWZXMBHTA-CYBMUJFWSA-N -1 2 343.408 3.775 20 30 EHEDLM O=C([O-])CCOc1cccc(/C=C\C(=O)c2ccc(O)c(Cl)c2)c1 ZINC000588480334 1023897179 /nfs/dbraw/zinc/89/71/79/1023897179.db2.gz HLSOCTANBLBHTI-XQRVVYSFSA-N -1 2 346.766 3.795 20 30 EHEDLM C[C@H](Oc1ccc(/C=C\C(=O)c2ccc(O)c(Cl)c2)cc1)C(=O)[O-] ZINC000794713052 978817788 /nfs/dbraw/zinc/81/77/88/978817788.db2.gz QBKSTMKKWHSULA-OHYQPGSNSA-N -1 2 346.766 3.794 20 30 EHEDLM N#Cc1c(F)ccc(/C=C\C(=O)c2ccc(C(=O)[O-])cc2O)c1Cl ZINC000806558808 1135459469 /nfs/dbraw/zinc/45/94/69/1135459469.db2.gz MLBWSVXAXQAQCY-UTCJRWHESA-N -1 2 345.713 3.651 20 30 EHEDLM CCCCCc1cc(C(=O)[C@H](C#N)c2nc3c(cccc3C)[nH]2)n[nH]1 ZINC000659101292 1037178061 /nfs/dbraw/zinc/17/80/61/1037178061.db2.gz OGZQORQKNMBALN-AWEZNQCLSA-N -1 2 335.411 3.817 20 30 EHEDLM O=C([O-])C[C@H](/N=C/c1cc([N+](=O)[O-])ccc1O)c1ccc(Cl)cc1 ZINC000833265069 601366139 /nfs/dbraw/zinc/36/61/39/601366139.db2.gz RVQMPBLICVWMGV-RMNBPEERSA-N -1 2 348.742 3.589 20 30 EHEDLM CCCCCc1cc(C(=O)[C@@H](C#N)c2nc3c(cccc3C)[nH]2)n[nH]1 ZINC000659101293 1037177010 /nfs/dbraw/zinc/17/70/10/1037177010.db2.gz OGZQORQKNMBALN-CQSZACIVSA-N -1 2 335.411 3.817 20 30 EHEDLM N#Cc1c(F)ccc(/C=C/C(=O)c2cc(C(=O)[O-])ccc2O)c1Cl ZINC000761477810 1036134596 /nfs/dbraw/zinc/13/45/96/1036134596.db2.gz AHWTZAMGJRIYQF-GORDUTHDSA-N -1 2 345.713 3.651 20 30 EHEDLM C#CC[N@H+](Cc1ccc(F)cc1)Cc1cc(=O)[nH]c(-c2ccccc2)n1 ZINC001190707837 1134735427 /nfs/dbraw/zinc/73/54/27/1134735427.db2.gz OTAYAXRPGQOLEX-UHFFFAOYSA-N -1 2 347.393 3.624 20 30 EHEDLM CC(C)c1csc([C@@H](C#N)C(=O)CCc2ccc(C(=O)[O-])cc2)n1 ZINC000827139856 601194390 /nfs/dbraw/zinc/19/43/90/601194390.db2.gz TYGJZKZUGFHMEK-AWEZNQCLSA-N -1 2 342.420 3.774 20 30 EHEDLM CC(C)(C)C[N@H+](CCC#N)Cc1cccc(Br)c1O ZINC000093101207 1023093640 /nfs/dbraw/zinc/09/36/40/1023093640.db2.gz NZXGBNZGCXRVNE-UHFFFAOYSA-N -1 2 325.250 3.916 20 30 EHEDLM Cc1ccc(-c2csc([C@@H](C#N)C(=O)CCCC(=O)[O-])n2)cc1 ZINC001594335608 958261805 /nfs/dbraw/zinc/26/18/05/958261805.db2.gz HDWSTOSNQSGVHF-ZDUSSCGKSA-N -1 2 328.393 3.550 20 30 EHEDLM C[C@H](Oc1cccc(/C=C\C(=O)c2ccc(O)c(Cl)c2)c1)C(=O)[O-] ZINC000588480348 1023898381 /nfs/dbraw/zinc/89/83/81/1023898381.db2.gz NYHZGAUCXCYHLU-XOIDGJRKSA-N -1 2 346.766 3.794 20 30 EHEDLM C[C@H]1CCCc2ncc(C(=O)C(C#N)c3cc(C(F)(F)F)ccn3)n21 ZINC000651360553 1038508583 /nfs/dbraw/zinc/50/85/83/1038508583.db2.gz FXCHAXWWQVHKGL-CMPLNLGQSA-N -1 2 348.328 3.684 20 30 EHEDLM N#CC(C(=O)[C@H]1CCC[C@@H](C(=O)[O-])C1)c1nc2cc(F)ccc2s1 ZINC000833063892 601239539 /nfs/dbraw/zinc/23/95/39/601239539.db2.gz MYWISKMBFIWOOE-HOSYDEDBSA-N -1 2 346.383 3.503 20 30 EHEDLM N#C[C@H](C(=O)[C@H]1CCC[C@@H](C(=O)[O-])C1)c1nc2cc(F)ccc2s1 ZINC000833063892 601239540 /nfs/dbraw/zinc/23/95/40/601239540.db2.gz MYWISKMBFIWOOE-HOSYDEDBSA-N -1 2 346.383 3.503 20 30 EHEDLM CC(=O)c1cc(Cl)cc(C[N@@H+](C)Cc2cccc(C#N)c2)c1O ZINC000171137290 1034135478 /nfs/dbraw/zinc/13/54/78/1034135478.db2.gz OBMQZJYDGUFIAU-UHFFFAOYSA-N -1 2 328.799 3.752 20 30 EHEDLM Cc1c(O)ccc2c(C[N@H+](CCC#N)CCC(C)C)cc(=O)oc12 ZINC000072691585 1126855470 /nfs/dbraw/zinc/85/54/70/1126855470.db2.gz OULXXRBJRNVINT-UHFFFAOYSA-N -1 2 328.412 3.569 20 30 EHEDLM N#CC(C(=O)[C@@H]1CCC[C@H](C(=O)[O-])C1)c1nc2cc(F)ccc2s1 ZINC000833063894 601239624 /nfs/dbraw/zinc/23/96/24/601239624.db2.gz MYWISKMBFIWOOE-JFGNBEQYSA-N -1 2 346.383 3.503 20 30 EHEDLM N#C[C@H](C(=O)[C@@H]1CCC[C@H](C(=O)[O-])C1)c1nc2cc(F)ccc2s1 ZINC000833063894 601239625 /nfs/dbraw/zinc/23/96/25/601239625.db2.gz MYWISKMBFIWOOE-JFGNBEQYSA-N -1 2 346.383 3.503 20 30 EHEDLM