smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(C(=[NH+]Cc2ccc(C)cc2)c2ccc(OC)cc2)cc1 ZINC000000090476 563976545 /nfs/dbraw/zinc/97/65/45/563976545.db2.gz LNUXWCWSRSCIEX-UHFFFAOYSA-N 1 1 345.442 5.050 50 30 EKEAMO CCOc1ccc(/C=[NH+]/CC2(c3ccccc3)CCCC2)cc1OC ZINC000000439009 520851150 /nfs/dbraw/zinc/85/11/50/520851150.db2.gz AZXJGJCXJMITFH-XQNSMLJCSA-N 1 1 337.463 5.025 50 30 EKEAMO C[C@@H]1CCC[C@H](C)[N@@H+]1CC#CCC(c1ccccc1)c1ccccc1 ZINC000001817312 564088719 /nfs/dbraw/zinc/08/87/19/564088719.db2.gz UYHHYVBPVDGICP-OYRHEFFESA-N 1 1 331.503 5.475 50 30 EKEAMO FC(F)(F)c1cccc(N/C=[NH+]/c2cccc(C(F)(F)F)c2)c1 ZINC000003086199 202160378 /nfs/dbraw/zinc/16/03/78/202160378.db2.gz JLZBCBTVHQWXHQ-UHFFFAOYSA-N 1 1 332.247 5.496 50 30 EKEAMO C=CC[NH+]=C(Nc1ccc(C)cc1)C(c1ccccc1)c1ccccc1 ZINC000003121335 564155263 /nfs/dbraw/zinc/15/52/63/564155263.db2.gz PJZHPZXHFWXPIB-UHFFFAOYSA-N 1 1 340.470 5.824 50 30 EKEAMO N#Cc1cccc(Nc2c3cc(Cl)ccc3[nH+]c3c2CCCC3)c1 ZINC000004924053 563992546 /nfs/dbraw/zinc/99/25/46/563992546.db2.gz VTPYMOKGSNZXHP-UHFFFAOYSA-N 1 1 333.822 5.382 50 30 EKEAMO N#Cc1cccc(Nc2c3ccc(Cl)cc3[nH+]c3c2CCCC3)c1 ZINC000004924529 201626797 /nfs/dbraw/zinc/62/67/97/201626797.db2.gz UFUMKUGLZFQGRX-UHFFFAOYSA-N 1 1 333.822 5.382 50 30 EKEAMO C=C(C)C[N@H+](CC)Cc1cc2oc(C)c(-c3ccccc3)c2cc1OC ZINC000005031978 564070560 /nfs/dbraw/zinc/07/05/60/564070560.db2.gz OBXWSHLVNRBHHA-UHFFFAOYSA-N 1 1 349.474 5.815 50 30 EKEAMO O=C1C=CC(=[NH+]Nc2cccc(Cl)c2)C=C1C=Nc1cccnc1 ZINC000005331304 564002704 /nfs/dbraw/zinc/00/27/04/564002704.db2.gz BISUYKRYJXWOQR-PEAGZHFBSA-N 1 1 336.782 5.607 50 30 EKEAMO Cc1cc(Nc2ccc(C#N)cc2)c2ccc(C(F)(F)F)cc2[nH+]1 ZINC000005520796 564005040 /nfs/dbraw/zinc/00/50/40/564005040.db2.gz MTIZAVWZBQDRCS-UHFFFAOYSA-N 1 1 327.309 5.177 50 30 EKEAMO Cc1ccc(NC(Nc2ccc(C)cc2)=[NH+]c2ccccc2O)cc1 ZINC000005798812 564052240 /nfs/dbraw/zinc/05/22/40/564052240.db2.gz QYXDFNCBYQGCLF-UHFFFAOYSA-N 1 1 331.419 5.221 50 30 EKEAMO C[C@@H](/[NH+]=C/c1ccc(/C=N/[C@@H](C)c2ccccc2)cc1)c1ccccc1 ZINC000005961676 564057335 /nfs/dbraw/zinc/05/73/35/564057335.db2.gz IEDQNNBCANUHPF-BYTAKIFUSA-N 1 1 340.470 6.047 50 30 EKEAMO Cc1ccc(C(Nc2nc3ccccc3s2)=[NH+]c2ccccc2)cc1 ZINC000006009036 210577100 /nfs/dbraw/zinc/57/71/00/210577100.db2.gz KNFPZMHXUWFWSX-UHFFFAOYSA-N 1 1 343.455 5.795 50 30 EKEAMO CCCCCCCCC(=O)Nc1c2c([nH+]c3c1CCCC3)CCC2 ZINC000008397702 563629331 /nfs/dbraw/zinc/62/93/31/563629331.db2.gz OSPPTABJRUTLLQ-UHFFFAOYSA-N 1 1 328.500 5.138 50 30 EKEAMO CCCCCCCCCC(=O)Nc1c2c([nH+]c3c1CCCC3)CCC2 ZINC000008398131 563629276 /nfs/dbraw/zinc/62/92/76/563629276.db2.gz YRSPWZQCMDNENJ-UHFFFAOYSA-N 1 1 342.527 5.528 50 30 EKEAMO CCCCCCCCCC(=O)Nc1c2c([nH+]c3c1CCC3)CCC2 ZINC000008453954 563630960 /nfs/dbraw/zinc/63/09/60/563630960.db2.gz ZMAHYMOYDHBMSU-UHFFFAOYSA-N 1 1 328.500 5.138 50 30 EKEAMO C=CC[NH+](CC=C)Cc1c(-c2ccccc2)[nH]c2ccc(C)cc2c1=O ZINC000008572516 564165789 /nfs/dbraw/zinc/16/57/89/564165789.db2.gz FURBXBGYYZUDSV-UHFFFAOYSA-N 1 1 344.458 5.090 50 30 EKEAMO C=CC[C@@H]1CC=C[C@@H](C)[N@@H+]1Cc1nc(-c2ccccc2Cl)oc1C ZINC000011933251 211269669 /nfs/dbraw/zinc/26/96/69/211269669.db2.gz JCGFHEAEDBCMEW-GDBMZVCRSA-N 1 1 342.870 5.399 50 30 EKEAMO C=C(C)C[N@H+](CC)Cc1nc(-c2cccc(C(F)(F)F)c2)oc1C ZINC000011933886 211270436 /nfs/dbraw/zinc/27/04/36/211270436.db2.gz YNFQKJJLGMOTBK-UHFFFAOYSA-N 1 1 338.373 5.067 50 30 EKEAMO C=C(C)C[N@H+](CC)Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1C ZINC000012716347 564073662 /nfs/dbraw/zinc/07/36/62/564073662.db2.gz PNRPRTPYOGQOGA-UHFFFAOYSA-N 1 1 338.373 5.067 50 30 EKEAMO Cc1ccc(N/C(=[NH+]/c2ccc(C)cc2)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000016292635 201974425 /nfs/dbraw/zinc/97/44/25/201974425.db2.gz JOVAFFUERFSCNX-UHFFFAOYSA-N 1 1 345.402 5.402 50 30 EKEAMO Cc1ccc(/N=C2/c3ccccc3/C(=[NH+]/c3ccc(C)cc3)N2C)cc1 ZINC000016739217 564113004 /nfs/dbraw/zinc/11/30/04/564113004.db2.gz WCAMDLITABAIDT-HKOLQMFGSA-N 1 1 339.442 5.405 50 30 EKEAMO C[NH+]=C(Nc1ccc(Cl)c(Cl)c1)c1cccc(C(F)(F)F)c1 ZINC000020405188 212125893 /nfs/dbraw/zinc/12/58/93/212125893.db2.gz ISDIMSODHWROGE-UHFFFAOYSA-N 1 1 347.167 5.310 50 30 EKEAMO C=CC[N@@H+](Cc1cccn1Cc1ccccc1)Cc1ccc(C)cc1 ZINC000035840984 213050774 /nfs/dbraw/zinc/05/07/74/213050774.db2.gz KRKPTNYWGAVXKV-UHFFFAOYSA-N 1 1 330.475 5.033 50 30 EKEAMO C=CC[N@@H+](Cc1cccn1Cc1ccc(F)cc1)[C@@H](C)c1ccccc1 ZINC000035843751 213050289 /nfs/dbraw/zinc/05/02/89/213050289.db2.gz HJUKCEWNKFYXSP-IBGZPJMESA-N 1 1 348.465 5.425 50 30 EKEAMO C=CC[N@@H+](Cc1cccn1Cc1ccc(F)cc1)[C@H](C)c1ccccc1 ZINC000035843752 213050321 /nfs/dbraw/zinc/05/03/21/213050321.db2.gz HJUKCEWNKFYXSP-LJQANCHMSA-N 1 1 348.465 5.425 50 30 EKEAMO C=CCC(O)(CC=C)c1ccc(C[N@@H+](Cc2cccs2)C(C)C)o1 ZINC000036154632 213074978 /nfs/dbraw/zinc/07/49/78/213074978.db2.gz VWGJUTXOSBUNSI-UHFFFAOYSA-N 1 1 345.508 5.092 50 30 EKEAMO Cc1cc2c(cc1C)NC1(CCCCCC1)C(=[NH+]Cc1ccccc1)N2 ZINC000046153057 563362318 /nfs/dbraw/zinc/36/23/18/563362318.db2.gz CHZOTFDRRPQHSE-UHFFFAOYSA-N 1 1 347.506 5.833 50 30 EKEAMO CCC[NH+]=C(Nc1ccc(Cl)cc1)c1cccc(C(F)(F)F)c1 ZINC000049772138 564032860 /nfs/dbraw/zinc/03/28/60/564032860.db2.gz SPHJZMRRWPHPBV-UHFFFAOYSA-N 1 1 340.776 5.437 50 30 EKEAMO C[NH+]=C(Nc1ccc(C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1 ZINC000049772140 214032046 /nfs/dbraw/zinc/03/20/46/214032046.db2.gz XAXWBWMONZQJKC-UHFFFAOYSA-N 1 1 346.274 5.022 50 30 EKEAMO C[NH+]=C(Nc1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1 ZINC000052530587 214132152 /nfs/dbraw/zinc/13/21/52/214132152.db2.gz ZZQXKXTWRZSNGX-UHFFFAOYSA-N 1 1 346.274 5.022 50 30 EKEAMO C[N@@H+](CC#CC=C(c1ccccc1)c1ccccc1)Cc1ccccc1 ZINC000057234782 564153426 /nfs/dbraw/zinc/15/34/26/564153426.db2.gz SATBUAPKQQMZLZ-UHFFFAOYSA-N 1 1 337.466 5.254 50 30 EKEAMO CCCCCCCCCCCCCCCCN(C)CC[NH+](C)C ZINC000059129319 563947755 /nfs/dbraw/zinc/94/77/55/563947755.db2.gz NHVAOQDNTIYRSX-UHFFFAOYSA-N 1 1 326.613 5.961 50 30 EKEAMO CCCCCCCCCCCCCCCC[N@@H+](C)CCN(C)C ZINC000059129319 563947754 /nfs/dbraw/zinc/94/77/54/563947754.db2.gz NHVAOQDNTIYRSX-UHFFFAOYSA-N 1 1 326.613 5.961 50 30 EKEAMO C[C@@H](c1cccc(C(F)(F)F)c1)[N@@H+](Cc1cccc(C#N)c1)C1CC1 ZINC000059578189 564161577 /nfs/dbraw/zinc/16/15/77/564161577.db2.gz NXMHCYYYZWMZEG-AWEZNQCLSA-N 1 1 344.380 5.303 50 30 EKEAMO C[C@H](c1cccc(C(F)(F)F)c1)[N@@H+](Cc1cccc(C#N)c1)C1CC1 ZINC000059578192 564161548 /nfs/dbraw/zinc/16/15/48/564161548.db2.gz NXMHCYYYZWMZEG-CQSZACIVSA-N 1 1 344.380 5.303 50 30 EKEAMO CCCCC[N@@H+](CC#Cc1ccccc1)Cc1ccccc1Cl ZINC000061958712 564002530 /nfs/dbraw/zinc/00/25/30/564002530.db2.gz JPMCPHCIHGRMRU-UHFFFAOYSA-N 1 1 325.883 5.384 50 30 EKEAMO CCCCC[N@H+](CC#Cc1ccccc1)Cc1ccccc1Cl ZINC000061958712 564002529 /nfs/dbraw/zinc/00/25/29/564002529.db2.gz JPMCPHCIHGRMRU-UHFFFAOYSA-N 1 1 325.883 5.384 50 30 EKEAMO C[C@@H](c1ccc(Cl)cc1)[N@@H+](Cc1cc(C#N)ccc1F)C1CC1 ZINC000065552717 564107490 /nfs/dbraw/zinc/10/74/90/564107490.db2.gz PYGXARSAMKMLKA-ZDUSSCGKSA-N 1 1 328.818 5.076 50 30 EKEAMO C[C@@H](c1ccc(Cl)cc1)[N@H+](Cc1cc(C#N)ccc1F)C1CC1 ZINC000065552717 564107489 /nfs/dbraw/zinc/10/74/89/564107489.db2.gz PYGXARSAMKMLKA-ZDUSSCGKSA-N 1 1 328.818 5.076 50 30 EKEAMO C[C@H](c1ccc(Cl)cc1)[N@@H+](Cc1cc(C#N)ccc1F)C1CC1 ZINC000065552718 564107494 /nfs/dbraw/zinc/10/74/94/564107494.db2.gz PYGXARSAMKMLKA-CYBMUJFWSA-N 1 1 328.818 5.076 50 30 EKEAMO C[C@H](c1ccc(Cl)cc1)[N@H+](Cc1cc(C#N)ccc1F)C1CC1 ZINC000065552718 564107493 /nfs/dbraw/zinc/10/74/93/564107493.db2.gz PYGXARSAMKMLKA-CYBMUJFWSA-N 1 1 328.818 5.076 50 30 EKEAMO C[C@@H](c1ccccc1)[N@@H+](Cc1ccc(C#N)cc1)Cc1ccccc1O ZINC000095410936 564139657 /nfs/dbraw/zinc/13/96/57/564139657.db2.gz JVKUFDHEEIAOCB-SFHVURJKSA-N 1 1 342.442 5.027 50 30 EKEAMO C[C@H](c1ccccc1)[N@@H+](Cc1ccc(C#N)cc1)Cc1ccccc1O ZINC000095410937 218348181 /nfs/dbraw/zinc/34/81/81/218348181.db2.gz JVKUFDHEEIAOCB-GOSISDBHSA-N 1 1 342.442 5.027 50 30 EKEAMO CCCCCCCCCCCC[N@H+]1CCC[C@H](C(=O)OCC)C1 ZINC000097973099 563968366 /nfs/dbraw/zinc/96/83/66/563968366.db2.gz DBLBNNZGDGMUOR-IBGZPJMESA-N 1 1 325.537 5.182 50 30 EKEAMO CCCCCCCCCCCC[N@H+]1CCC[C@@H](C(=O)OCC)C1 ZINC000097973100 563968362 /nfs/dbraw/zinc/96/83/62/563968362.db2.gz DBLBNNZGDGMUOR-LJQANCHMSA-N 1 1 325.537 5.182 50 30 EKEAMO CCCCCCCCCCCCCCCCCCOC(=O)C[NH3+] ZINC000097973102 563968394 /nfs/dbraw/zinc/96/83/94/563968394.db2.gz MKPPFDFPOPEGQC-UHFFFAOYSA-N 1 1 327.553 5.750 50 30 EKEAMO CCCCCCCCCCCCCC[C@@H](C(=O)OCC)[NH+](C)C ZINC000100657906 219103440 /nfs/dbraw/zinc/10/34/40/219103440.db2.gz FHCGWLWLTQAVLW-IBGZPJMESA-N 1 1 327.553 5.571 50 30 EKEAMO CCCCCCCCCCCCCC[C@H](C(=O)OCC)[NH+](C)C ZINC000100657908 219103248 /nfs/dbraw/zinc/10/32/48/219103248.db2.gz FHCGWLWLTQAVLW-LJQANCHMSA-N 1 1 327.553 5.571 50 30 EKEAMO CCCCCCCCCCCCCCCC[N@@H+](C)CC(=O)OCC ZINC000101016674 219114723 /nfs/dbraw/zinc/11/47/23/219114723.db2.gz QQHDPRGGBDXRRD-UHFFFAOYSA-N 1 1 341.580 5.963 50 30 EKEAMO CCCCCCCCCCCCCCCC[N@H+](C)CC(=O)OCC ZINC000101016674 219114720 /nfs/dbraw/zinc/11/47/20/219114720.db2.gz QQHDPRGGBDXRRD-UHFFFAOYSA-N 1 1 341.580 5.963 50 30 EKEAMO CCCCCCCCCCCc1[nH+]c2c(c3c1CCCC3)CCCC2 ZINC000101358522 563983024 /nfs/dbraw/zinc/98/30/24/563983024.db2.gz KRCQGEJSLMOHHI-UHFFFAOYSA-N 1 1 341.583 6.913 50 30 EKEAMO C[C@@H](/[NH+]=C/c1ccc(/C=N\[C@@H](C)c2ccccc2)cc1)c1ccccc1 ZINC000230207330 564155131 /nfs/dbraw/zinc/15/51/31/564155131.db2.gz IEDQNNBCANUHPF-SZWOGBHKSA-N 1 1 340.470 6.047 50 30 EKEAMO C[C@@H](/[NH+]=C\c1ccc(/C=N/[C@@H](C)c2ccccc2)cc1)c1ccccc1 ZINC000230207340 564155138 /nfs/dbraw/zinc/15/51/38/564155138.db2.gz IEDQNNBCANUHPF-FHFKIZNFSA-N 1 1 340.470 6.047 50 30 EKEAMO CC(C)N/C(=[NH+]/C(C)C)SC(=O)N=C(c1ccccc1)C(C)(C)C ZINC000252606366 564121278 /nfs/dbraw/zinc/12/12/78/564121278.db2.gz GSAFSQXGOXODRI-UHFFFAOYSA-N 1 1 347.528 5.137 50 30 EKEAMO CCC(/C=C1/Oc2cc3ccccc3cc2N1CC)=[NH+]c1ccccc1 ZINC000334156981 258005286 /nfs/dbraw/zinc/00/52/86/258005286.db2.gz PXIJCSZNPGOKCC-DPPCHBHFSA-N 1 1 342.442 6.083 50 30 EKEAMO CCC(/C=C1\Oc2cc3ccccc3cc2N1CC)=[NH+]c1ccccc1 ZINC000334156982 258005531 /nfs/dbraw/zinc/00/55/31/258005531.db2.gz PXIJCSZNPGOKCC-GXEMKLATSA-N 1 1 342.442 6.083 50 30 EKEAMO CCCCCCC[NH+]1C=CC(=C/C=C2\c3ccccc3N=C2C)C=C1 ZINC000367729167 564133768 /nfs/dbraw/zinc/13/37/68/564133768.db2.gz RODAKDRVZSMMNA-BKUYFWCQSA-N 1 1 332.491 6.416 50 30 EKEAMO CCCCCCC[NH+]1C=CC(=C/C=C2/c3ccccc3N=C2C)C=C1 ZINC000367729168 520052238 /nfs/dbraw/zinc/05/22/38/520052238.db2.gz RODAKDRVZSMMNA-FYJGNVAPSA-N 1 1 332.491 6.416 50 30 EKEAMO