smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+](CC)[C@H]1CCCC[C@@H]1NC(=O)c1ccc(-n2cc[nH+]c2)cc1 ZINC000026029281 202137943 /nfs/dbraw/zinc/13/79/43/202137943.db2.gz NLCAFHMLMFWKEJ-OALUTQOASA-N 2 2 340.471 3.255 1 0 EGAFLP C[N@H+](CCc1ccc2c(c1)OCO2)[C@H]1CCCC[C@H]1[NH+]1CCCC1 ZINC000026838019 202149098 /nfs/dbraw/zinc/14/90/98/202149098.db2.gz IEXALIKWYRGVDA-ZWKOTPCHSA-N 2 2 330.472 3.297 1 0 EGAFLP C[N@@H+](CCc1ccc2c(c1)OCO2)[C@H]1CCCC[C@H]1[NH+]1CCCC1 ZINC000026838019 202149101 /nfs/dbraw/zinc/14/91/01/202149101.db2.gz IEXALIKWYRGVDA-ZWKOTPCHSA-N 2 2 330.472 3.297 1 0 EGAFLP [NH3+][C@H]1Cn2c3cc(F)ccc3[nH+]c2C[C@@H]1c1cc(F)c(F)cc1F ZINC000035930262 202311166 /nfs/dbraw/zinc/31/11/66/202311166.db2.gz BDGWBXCTQZVKNR-YGRLFVJLSA-N 2 2 335.304 3.260 1 0 EGAFLP c1c[nH]c(C[NH+]2CCC([C@H]3CC[N@@H+](CCc4ccccc4)C3)CC2)n1 ZINC000015064097 203274946 /nfs/dbraw/zinc/27/49/46/203274946.db2.gz ALGHXOXAEWHOMI-FQEVSTJZSA-N 2 2 338.499 3.186 1 0 EGAFLP c1c[nH]c(C[NH+]2CCC([C@H]3CC[N@H+](CCc4ccccc4)C3)CC2)n1 ZINC000015064097 203274949 /nfs/dbraw/zinc/27/49/49/203274949.db2.gz ALGHXOXAEWHOMI-FQEVSTJZSA-N 2 2 338.499 3.186 1 0 EGAFLP Cc1ccc2ccccc2c1CCCON1C(=[NH2+])NC(=[NH2+])NC1(C)C ZINC000045226920 202546153 /nfs/dbraw/zinc/54/61/53/202546153.db2.gz UNVWSLXIKQZSCE-UHFFFAOYSA-N 2 2 339.443 3.113 1 0 EGAFLP Cc1cccc(C)c1-c1ccc2c(c1)[nH+]c(N)nc2N1CC[NH+](C)CC1 ZINC000073224590 203260729 /nfs/dbraw/zinc/26/07/29/203260729.db2.gz JYNVTOGGFAIUOG-UHFFFAOYSA-N 2 2 347.466 3.248 1 0 EGAFLP C=C(c1c(C)ccc(C)c1OC[C@H](O)C[NH2+]C(C)(C)C)n1cc[nH+]c1 ZINC000040467001 202441686 /nfs/dbraw/zinc/44/16/86/202441686.db2.gz ZCNGEUDRECUQGP-QGZVFWFLSA-N 2 2 343.471 3.147 1 0 EGAFLP CCOc1cccc(-c2nc(C[NH2+]CC(C)(C)C[NH+](C)C)co2)c1 ZINC000072186008 203183402 /nfs/dbraw/zinc/18/34/02/203183402.db2.gz FAFLGFZGSGKCIX-UHFFFAOYSA-N 2 2 331.460 3.418 1 0 EGAFLP c1ccc2c(c1)cccc2CCC[NH+]1CCC[NH2+]CCC[NH2+]CCC1 ZINC000073258542 203261890 /nfs/dbraw/zinc/26/18/90/203261890.db2.gz USUAVSGVEIHSPI-UHFFFAOYSA-N 3 2 339.527 3.438 1 0 EGAFLP COc1cc[nH+]cc1CCC(=O)Nc1ccc2[nH+]c(C)cc(N)c2c1 ZINC000103236339 219273666 /nfs/dbraw/zinc/27/36/66/219273666.db2.gz SKTZUJXBBMFYSO-UHFFFAOYSA-N 2 2 336.395 3.100 1 0 EGAFLP CN1c2cscc2[NH+]=C(N2CC[NH+](C)CC2)c2cc(F)ccc21 ZINC000049772281 214031712 /nfs/dbraw/zinc/03/17/12/214031712.db2.gz UQFJSMUDXRWDJP-UHFFFAOYSA-N 2 2 330.432 3.294 1 0 EGAFLP CNc1nc2c(c[nH+]1)c(-c1ccccc1)nn2C[C@H]1CC[C@@H]([NH3+])CC1 ZINC000101508986 219129764 /nfs/dbraw/zinc/12/97/64/219129764.db2.gz RENRJGXFTHYPPG-CTYIDZIISA-N 2 2 336.443 3.053 1 0 EGAFLP [NH3+]CC[NH2+][C@@H](c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1 ZINC000103265802 219279422 /nfs/dbraw/zinc/27/94/22/219279422.db2.gz WYQNADNUGPFGRG-GOSISDBHSA-N 2 2 326.831 3.368 1 0 EGAFLP Fc1ccc(C(OCC[N@@H+]2CCC[NH2+]CC2)c2ccc(F)cc2)cc1 ZINC000022938491 212338627 /nfs/dbraw/zinc/33/86/27/212338627.db2.gz ALYNPRFOXHAEDW-UHFFFAOYSA-N 2 2 346.421 3.366 1 0 EGAFLP Fc1ccc(C(OCC[N@H+]2CCC[NH2+]CC2)c2ccc(F)cc2)cc1 ZINC000022938491 212338630 /nfs/dbraw/zinc/33/86/30/212338630.db2.gz ALYNPRFOXHAEDW-UHFFFAOYSA-N 2 2 346.421 3.366 1 0 EGAFLP O=C(CC[NH+]1CCC(Cc2c[nH]c[nH+]2)CC1)Nc1cccc(Cl)c1 ZINC000003919864 210094414 /nfs/dbraw/zinc/09/44/14/210094414.db2.gz CGHGXIYPAJLYNP-UHFFFAOYSA-N 2 2 346.862 3.346 1 0 EGAFLP O=C(CC[NH+]1CCC(Cc2c[nH+]c[nH]2)CC1)Nc1cccc(Cl)c1 ZINC000003919864 210094419 /nfs/dbraw/zinc/09/44/19/210094419.db2.gz CGHGXIYPAJLYNP-UHFFFAOYSA-N 2 2 346.862 3.346 1 0 EGAFLP [NH3+]CC[NH2+][C@H](c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1 ZINC000103265801 219279554 /nfs/dbraw/zinc/27/95/54/219279554.db2.gz WYQNADNUGPFGRG-SFHVURJKSA-N 2 2 326.831 3.368 1 0 EGAFLP CNc1nc2c(c[nH+]1)c(-c1ccccc1)nn2C[C@H]1CC[C@H]([NH3+])CC1 ZINC000101508985 219129672 /nfs/dbraw/zinc/12/96/72/219129672.db2.gz RENRJGXFTHYPPG-OTVXOJSOSA-N 2 2 336.443 3.053 1 0 EGAFLP Cc1ccc[nH+]c1N1CCC(c2[nH+]ccn2Cc2cscn2)CC1 ZINC000091550430 218020594 /nfs/dbraw/zinc/02/05/94/218020594.db2.gz WUEFRGFQRLNUDJ-UHFFFAOYSA-N 2 2 339.468 3.475 1 0 EGAFLP C[N@H+](Cc1nc2ccccc2n1CCC[NH3+])[C@H]1CCCc2cccnc21 ZINC000035979387 213053024 /nfs/dbraw/zinc/05/30/24/213053024.db2.gz UPBCAKKETXMWBJ-IBGZPJMESA-N 2 2 349.482 3.290 1 0 EGAFLP C[N@@H+](Cc1nc2ccccc2n1CCC[NH3+])[C@H]1CCCc2cccnc21 ZINC000035979387 213053026 /nfs/dbraw/zinc/05/30/26/213053026.db2.gz UPBCAKKETXMWBJ-IBGZPJMESA-N 2 2 349.482 3.290 1 0 EGAFLP Cc1ccc(NC(=O)CCCC[C@@H](C)[NH2+]CCc2c[nH]c[nH+]2)cc1 ZINC000005116273 210393128 /nfs/dbraw/zinc/39/31/28/210393128.db2.gz QNIVPXHOVMGAFZ-MRXNPFEDSA-N 2 2 328.460 3.438 1 0 EGAFLP Cc1ccc(NC(=O)CCCC[C@@H](C)[NH2+]CCc2c[nH+]c[nH]2)cc1 ZINC000005116273 210393134 /nfs/dbraw/zinc/39/31/34/210393134.db2.gz QNIVPXHOVMGAFZ-MRXNPFEDSA-N 2 2 328.460 3.438 1 0 EGAFLP CC1(C)CC([NH2+]CC(=O)Nc2ccc(Cl)c(F)c2)CC(C)(C)[NH2+]1 ZINC000066166635 215019810 /nfs/dbraw/zinc/01/98/10/215019810.db2.gz UGMBIJNRIAXSRE-UHFFFAOYSA-N 2 2 341.858 3.316 1 0 EGAFLP [NH2+]=C(Nc1ccc2c(c1)N(C1CC[NH2+]CC1)CC2)c1cccs1 ZINC000073311171 203263415 /nfs/dbraw/zinc/26/34/15/203263415.db2.gz UPJPJWIIGRLJBK-UHFFFAOYSA-N 2 2 326.469 3.300 1 0 EGAFLP Cn1cc[nH+]c1CN1CC[C@@]2(C1)CCC[N@H+](Cc1ccccc1F)C2 ZINC000011664002 211231622 /nfs/dbraw/zinc/23/16/22/211231622.db2.gz WDTIWHLWNIQDTC-FQEVSTJZSA-N 2 2 342.462 3.047 1 0 EGAFLP Cn1cc[nH+]c1CN1CC[C@@]2(C1)CCC[N@@H+](Cc1ccccc1F)C2 ZINC000011664002 211231626 /nfs/dbraw/zinc/23/16/26/211231626.db2.gz WDTIWHLWNIQDTC-FQEVSTJZSA-N 2 2 342.462 3.047 1 0 EGAFLP [NH3+]C/C=C/C[N@H+](Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21 ZINC000034373198 202272680 /nfs/dbraw/zinc/27/26/80/202272680.db2.gz SSNIKZLGJOBHFQ-RTLBZRNLSA-N 2 2 347.466 3.352 1 0 EGAFLP [NH3+]C/C=C/C[N@@H+](Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21 ZINC000034373198 202272682 /nfs/dbraw/zinc/27/26/82/202272682.db2.gz SSNIKZLGJOBHFQ-RTLBZRNLSA-N 2 2 347.466 3.352 1 0 EGAFLP COc1ccccc1C[NH2+][C@H]1C2CC[NH+](CC2)[C@H]1Cc1ccccc1 ZINC000036323637 202320950 /nfs/dbraw/zinc/32/09/50/202320950.db2.gz JTNZAZWXIUSVNY-UNMCSNQZSA-N 2 2 336.479 3.490 1 0 EGAFLP c1ccc2c(c1)C1CC2(C[NH2+]CCC[NH+]2CCOCC2)c2ccccc21 ZINC000029481842 202188012 /nfs/dbraw/zinc/18/80/12/202188012.db2.gz KJXQKZMVOXASOQ-UHFFFAOYSA-N 2 2 348.490 3.134 1 0 EGAFLP C=C(c1c(C)ccc(C)c1OC[C@@H](O)C[NH2+]C(C)(C)C)n1cc[nH+]c1 ZINC000040467002 202441925 /nfs/dbraw/zinc/44/19/25/202441925.db2.gz ZCNGEUDRECUQGP-KRWDZBQOSA-N 2 2 343.471 3.147 1 0 EGAFLP CCOCC[N@H+](Cc1ccc(F)cc1C(F)(F)F)C1CC[NH2+]CC1 ZINC000036093149 202314984 /nfs/dbraw/zinc/31/49/84/202314984.db2.gz GMDRXCUFTDLBPO-UHFFFAOYSA-N 2 2 348.384 3.435 1 0 EGAFLP CCOCC[N@@H+](Cc1ccc(F)cc1C(F)(F)F)C1CC[NH2+]CC1 ZINC000036093149 202314987 /nfs/dbraw/zinc/31/49/87/202314987.db2.gz GMDRXCUFTDLBPO-UHFFFAOYSA-N 2 2 348.384 3.435 1 0 EGAFLP C=C(c1cc(C)cc(C)c1OC[C@H](O)C[NH2+]C(C)(C)C)n1cc[nH+]c1 ZINC000033886638 202270176 /nfs/dbraw/zinc/27/01/76/202270176.db2.gz SOHQLNWCVGOCAY-QGZVFWFLSA-N 2 2 343.471 3.147 1 0 EGAFLP C[NH2+][C@@H]1C[C@@H]2c3cc(OC)c(OC)cc3CC[N@@H+]2C[C@@H]1CC(C)C ZINC000169300750 532973239 /nfs/dbraw/zinc/97/32/39/532973239.db2.gz BOFYIYHXHPBGAS-CGTJXYLNSA-N 2 2 332.488 3.257 1 0 EGAFLP C[NH2+][C@@H]1C[C@@H]2c3cc(OC)c(OC)cc3CC[N@H+]2C[C@@H]1CC(C)C ZINC000169300750 532973242 /nfs/dbraw/zinc/97/32/42/532973242.db2.gz BOFYIYHXHPBGAS-CGTJXYLNSA-N 2 2 332.488 3.257 1 0 EGAFLP CCC[NH+]1CCC([N@@H+]2CC[C@]3(C2)CCC[NH+](CC2CCC2)C3)CC1 ZINC000012439748 283318877 /nfs/dbraw/zinc/31/88/77/283318877.db2.gz VXMTWGSILZVSJU-OAQYLSRUSA-N 3 2 333.564 3.449 1 0 EGAFLP CCC[NH+]1CCC([N@H+]2CC[C@]3(C2)CCC[NH+](CC2CCC2)C3)CC1 ZINC000012439748 283318881 /nfs/dbraw/zinc/31/88/81/283318881.db2.gz VXMTWGSILZVSJU-OAQYLSRUSA-N 3 2 333.564 3.449 1 0 EGAFLP CCC[NH+]1CCC([NH+]2CC[C@]3(C2)CCC[N@H+](CC2CCC2)C3)CC1 ZINC000012439748 283318883 /nfs/dbraw/zinc/31/88/83/283318883.db2.gz VXMTWGSILZVSJU-OAQYLSRUSA-N 3 2 333.564 3.449 1 0 EGAFLP CCC[NH+]1CCC([NH+]2CC[C@]3(C2)CCC[N@@H+](CC2CCC2)C3)CC1 ZINC000012439748 283318885 /nfs/dbraw/zinc/31/88/85/283318885.db2.gz VXMTWGSILZVSJU-OAQYLSRUSA-N 3 2 333.564 3.449 1 0 EGAFLP O[C@@H]1C[N@H+](C/C=C/c2ccc(F)cc2)CC[C@H]1[NH+]1CCCCCC1 ZINC000020205283 212110605 /nfs/dbraw/zinc/11/06/05/212110605.db2.gz GCQUGTRHEXTMEI-BGEOSOQGSA-N 2 2 332.463 3.150 1 0 EGAFLP O[C@@H]1C[N@@H+](C/C=C/c2ccc(F)cc2)CC[C@H]1[NH+]1CCCCCC1 ZINC000020205283 212110607 /nfs/dbraw/zinc/11/06/07/212110607.db2.gz GCQUGTRHEXTMEI-BGEOSOQGSA-N 2 2 332.463 3.150 1 0 EGAFLP CC[NH+](CC)CCC[C@@H](C)Nc1cc[nH+]c2ccc3nn(C)nc3c12 ZINC000003593728 210060096 /nfs/dbraw/zinc/06/00/96/210060096.db2.gz JPYUKABGFQEQDL-CQSZACIVSA-N 2 2 340.475 3.439 1 0 EGAFLP CCOc1cccc(-c2nc(C[NH2+]CC[C@@H]3CCC[N@@H+]3C)co2)c1 ZINC000072185395 216067634 /nfs/dbraw/zinc/06/76/34/216067634.db2.gz UIMZDTCNCIWKOJ-KRWDZBQOSA-N 2 2 329.444 3.314 1 0 EGAFLP CCOc1cccc(-c2nc(C[NH2+]CC[C@@H]3CCC[N@H+]3C)co2)c1 ZINC000072185395 216067636 /nfs/dbraw/zinc/06/76/36/216067636.db2.gz UIMZDTCNCIWKOJ-KRWDZBQOSA-N 2 2 329.444 3.314 1 0 EGAFLP CC[NH+](CC)CC(C[NH+](CC)CC)NCc1ccc(Cl)cc1 ZINC000066078338 215006464 /nfs/dbraw/zinc/00/64/64/215006464.db2.gz NPPAEWZPZKOLFR-UHFFFAOYSA-N 2 2 325.928 3.482 1 0 EGAFLP C=CC(=O)NC1=CC=C2[NH+]=CNC(=[NH+]c3cccc(C(F)(F)F)c3)[C@H]12 ZINC000040914226 213398971 /nfs/dbraw/zinc/39/89/71/213398971.db2.gz ITUYHIVMFHHMAY-HNNXBMFYSA-N 2 2 346.312 3.258 1 0 EGAFLP CCc1ccc(C[NH2+]C[C@H]2C[C@@H](CO)[N@H+](C)[C@H]2c2ccccc2F)o1 ZINC000019225790 212007280 /nfs/dbraw/zinc/00/72/80/212007280.db2.gz KYRGHOIRLUYJLS-QEEYODRMSA-N 2 2 346.446 3.125 1 0 EGAFLP CCc1ccc(C[NH2+]C[C@H]2C[C@@H](CO)[N@@H+](C)[C@H]2c2ccccc2F)o1 ZINC000019225790 212007282 /nfs/dbraw/zinc/00/72/82/212007282.db2.gz KYRGHOIRLUYJLS-QEEYODRMSA-N 2 2 346.446 3.125 1 0 EGAFLP C[NH2+][C@@H]1C[C@H]2c3cc(OC)c(OC)cc3CC[N@@H+]2C[C@@H]1CC(C)C ZINC000169300754 532973357 /nfs/dbraw/zinc/97/33/57/532973357.db2.gz BOFYIYHXHPBGAS-JQHSSLGASA-N 2 2 332.488 3.257 1 0 EGAFLP C[NH2+][C@@H]1C[C@H]2c3cc(OC)c(OC)cc3CC[N@H+]2C[C@@H]1CC(C)C ZINC000169300754 532973362 /nfs/dbraw/zinc/97/33/62/532973362.db2.gz BOFYIYHXHPBGAS-JQHSSLGASA-N 2 2 332.488 3.257 1 0 EGAFLP O=C(CC[NH+]1CCC(Cc2c[nH]c[nH+]2)CC1)Nc1ccc(Cl)cc1 ZINC000003919872 210094017 /nfs/dbraw/zinc/09/40/17/210094017.db2.gz PXZWAKNYGHYHEV-UHFFFAOYSA-N 2 2 346.862 3.346 1 0 EGAFLP O=C(CC[NH+]1CCC(Cc2c[nH+]c[nH]2)CC1)Nc1ccc(Cl)cc1 ZINC000003919872 210094020 /nfs/dbraw/zinc/09/40/20/210094020.db2.gz PXZWAKNYGHYHEV-UHFFFAOYSA-N 2 2 346.862 3.346 1 0 EGAFLP C[N@H+](C[C@H]1CCc2[nH+]c(N)nc(N)c2C1)c1cccc2ccccc21 ZINC000003814884 210076980 /nfs/dbraw/zinc/07/69/80/210076980.db2.gz GUIFHQSZBXGPLV-ZDUSSCGKSA-N 2 2 333.439 3.036 1 0 EGAFLP C[N@@H+](C[C@H]1CCc2[nH+]c(N)nc(N)c2C1)c1cccc2ccccc21 ZINC000003814884 210076982 /nfs/dbraw/zinc/07/69/82/210076982.db2.gz GUIFHQSZBXGPLV-ZDUSSCGKSA-N 2 2 333.439 3.036 1 0 EGAFLP C[N@H+](Cc1nc2ccccc2n1CCC[NH3+])[C@@H]1CCCc2cccnc21 ZINC000035979384 213053051 /nfs/dbraw/zinc/05/30/51/213053051.db2.gz UPBCAKKETXMWBJ-LJQANCHMSA-N 2 2 349.482 3.290 1 0 EGAFLP C[N@@H+](Cc1nc2ccccc2n1CCC[NH3+])[C@@H]1CCCc2cccnc21 ZINC000035979384 213053053 /nfs/dbraw/zinc/05/30/53/213053053.db2.gz UPBCAKKETXMWBJ-LJQANCHMSA-N 2 2 349.482 3.290 1 0 EGAFLP Cc1ccc(NC(=O)CCCC[C@H](C)[NH2+]CCc2c[nH]c[nH+]2)cc1 ZINC000005116274 210392955 /nfs/dbraw/zinc/39/29/55/210392955.db2.gz QNIVPXHOVMGAFZ-INIZCTEOSA-N 2 2 328.460 3.438 1 0 EGAFLP Cc1ccc(NC(=O)CCCC[C@H](C)[NH2+]CCc2c[nH+]c[nH]2)cc1 ZINC000005116274 210392958 /nfs/dbraw/zinc/39/29/58/210392958.db2.gz QNIVPXHOVMGAFZ-INIZCTEOSA-N 2 2 328.460 3.438 1 0 EGAFLP [NH3+]CC[NH+]1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1 ZINC000066078609 215008286 /nfs/dbraw/zinc/00/82/86/215008286.db2.gz NPXZKPMDXMXGDW-UHFFFAOYSA-N 2 2 339.439 3.325 1 0 EGAFLP CC(C)[NH2+]CCC[C@@H](C)Nc1cc[nH+]c2ccc3nn(C)nc3c12 ZINC000003593725 210060961 /nfs/dbraw/zinc/06/09/61/210060961.db2.gz XQPSCLVCBXGQHY-CYBMUJFWSA-N 2 2 326.448 3.095 1 0 EGAFLP C=C(c1c(C)ccc(Cl)c1OC[C@@H](O)C[NH2+]C(C)C)n1cc[nH+]c1 ZINC000040466747 213310839 /nfs/dbraw/zinc/31/08/39/213310839.db2.gz ZYGGYFVFHITDCU-HNNXBMFYSA-N 2 2 349.862 3.102 1 0 EGAFLP Cc1[nH+]c2ccccc2n1-c1ccc(C(=O)N(C)[C@@H]2CC[N@H+](C)C2)cc1 ZINC000072122727 216015449 /nfs/dbraw/zinc/01/54/49/216015449.db2.gz AWDJVAMSSJIVCL-GOSISDBHSA-N 2 2 348.450 3.110 1 0 EGAFLP Cc1[nH+]c2ccccc2n1-c1ccc(C(=O)N(C)[C@@H]2CC[N@@H+](C)C2)cc1 ZINC000072122727 216015452 /nfs/dbraw/zinc/01/54/52/216015452.db2.gz AWDJVAMSSJIVCL-GOSISDBHSA-N 2 2 348.450 3.110 1 0 EGAFLP Cn1cc[nH+]c1CN1CC[C@]2(C1)CCC[N@H+](Cc1ccccc1F)C2 ZINC000011664003 211231822 /nfs/dbraw/zinc/23/18/22/211231822.db2.gz WDTIWHLWNIQDTC-HXUWFJFHSA-N 2 2 342.462 3.047 1 0 EGAFLP Cn1cc[nH+]c1CN1CC[C@]2(C1)CCC[N@@H+](Cc1ccccc1F)C2 ZINC000011664003 211231824 /nfs/dbraw/zinc/23/18/24/211231824.db2.gz WDTIWHLWNIQDTC-HXUWFJFHSA-N 2 2 342.462 3.047 1 0 EGAFLP