smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+]1CCC(CCNS(=O)(=O)Cc2ccccc2Cl)CC1 ZINC000216947976 241226856 /nfs/dbraw/zinc/22/68/56/241226856.db2.gz GKOXMQKXXYNYED-UHFFFAOYSA-N 1 0 330.881 2.491 40 70 EEIBRO CCOc1ccc(Cl)cc1S(=O)(=O)NC1CC[NH+](C)CC1 ZINC000216796492 241213300 /nfs/dbraw/zinc/21/33/00/241213300.db2.gz SSHIANNLKDBPFJ-UHFFFAOYSA-N 1 0 332.853 2.111 40 70 EEIBRO CNC(=O)[C@@H](C)C[N@H+](C)Cc1nc2cc(Br)ccc2[nH]1 ZINC000159988358 323333850 /nfs/dbraw/zinc/33/38/50/323333850.db2.gz YTXJMEKXHHZKGQ-VIFPVBQESA-N 1 0 339.237 2.139 40 70 EEIBRO COCCCNC(=O)c1ccccc1NC(=O)CC1CC[NH+](C)CC1 ZINC000216896518 536588485 /nfs/dbraw/zinc/58/84/85/536588485.db2.gz QOESWKOZAHDTPD-UHFFFAOYSA-N 1 0 347.459 2.123 40 70 EEIBRO c1ccc([C@@H](CN2CCOCC2)[NH2+]C2CCC3(CC2)OCCO3)cc1 ZINC000161237647 463412496 /nfs/dbraw/zinc/41/24/96/463412496.db2.gz SXWLIPOECOCKMF-LJQANCHMSA-N 1 0 346.471 2.335 40 70 EEIBRO C[NH+]1CCC(CC(=O)NCc2cccc(N3CCCC3=O)c2)CC1 ZINC000216904148 241220626 /nfs/dbraw/zinc/22/06/26/241220626.db2.gz KZNGQJVGRFKEHY-UHFFFAOYSA-N 1 0 329.444 2.162 40 70 EEIBRO c1ccc([C@H](CN2CCOCC2)[NH2+]C2CCC3(CC2)OCCO3)cc1 ZINC000161237766 304856127 /nfs/dbraw/zinc/85/61/27/304856127.db2.gz SXWLIPOECOCKMF-IBGZPJMESA-N 1 0 346.471 2.335 40 70 EEIBRO COc1ccc(CNC(=O)CC2CC[NH+](C)CC2)c(OC)c1OC ZINC000216898310 241220001 /nfs/dbraw/zinc/22/00/01/241220001.db2.gz AYUBYPHWMTXVCF-UHFFFAOYSA-N 1 0 336.432 2.061 40 70 EEIBRO NC(=[NH2+])CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(F)cc1 ZINC000217352047 241244835 /nfs/dbraw/zinc/24/48/35/241244835.db2.gz WOHIBWDMKWEFFN-UHFFFAOYSA-N 1 0 325.340 2.096 40 70 EEIBRO C[C@H]1C[N@@H+]2CCC[C@@H]2CN1C(=O)Nc1ccc(-c2ncn(C)n2)cc1 ZINC000161285251 206339116 /nfs/dbraw/zinc/33/91/16/206339116.db2.gz VLVYIUBTNVWIPE-XJKSGUPXSA-N 1 0 340.431 2.183 40 70 EEIBRO CNC(=O)[C@H](C)C[N@H+](C)Cc1nc2cc(Br)ccc2[nH]1 ZINC000159988476 323333805 /nfs/dbraw/zinc/33/38/05/323333805.db2.gz YTXJMEKXHHZKGQ-SECBINFHSA-N 1 0 339.237 2.139 40 70 EEIBRO C[NH+]1CCC(CC(=O)NCc2cccc(CN3CCCC3=O)c2)CC1 ZINC000216904197 241219235 /nfs/dbraw/zinc/21/92/35/241219235.db2.gz QTZGUTXQFXXWMH-UHFFFAOYSA-N 1 0 343.471 2.157 40 70 EEIBRO NC(=[NH2+])CN(c1cccc(F)c1)S(=O)(=O)c1ccc(F)cc1 ZINC000217352163 241243382 /nfs/dbraw/zinc/24/33/82/241243382.db2.gz YEUCHQJYANIMFO-UHFFFAOYSA-N 1 0 325.340 2.096 40 70 EEIBRO C[C@@H]1C[N@@H+]2CCC[C@@H]2CN1C(=O)Nc1ccc(-c2ncn(C)n2)cc1 ZINC000161285132 463416901 /nfs/dbraw/zinc/41/69/01/463416901.db2.gz VLVYIUBTNVWIPE-CZUORRHYSA-N 1 0 340.431 2.183 40 70 EEIBRO Cc1c(NC(=O)CC2CC[NH+](C)CC2)c(=O)n(-c2ccccc2)n1C ZINC000216893342 241217892 /nfs/dbraw/zinc/21/78/92/241217892.db2.gz GZYADFNQOUVFDG-UHFFFAOYSA-N 1 0 342.443 2.155 40 70 EEIBRO C[NH+]1CCN(CCCNC(=O)CCSCc2ccccc2)CC1 ZINC000217013890 241229009 /nfs/dbraw/zinc/22/90/09/241229009.db2.gz KKMJQAWRJHCIBW-UHFFFAOYSA-N 1 0 335.517 2.064 40 70 EEIBRO NC(=[NH2+])CN(c1ccccc1F)S(=O)(=O)c1ccc(F)cc1 ZINC000217352278 241244948 /nfs/dbraw/zinc/24/49/48/241244948.db2.gz KZMRJCGGRCDOMJ-UHFFFAOYSA-N 1 0 325.340 2.096 40 70 EEIBRO CCN(C(=O)NC1CCOCC1)[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000159445430 463287578 /nfs/dbraw/zinc/28/75/78/463287578.db2.gz LWPCSMOZZUWSBW-GOSISDBHSA-N 1 0 331.460 2.471 40 70 EEIBRO C[N@H+](CC1CCN(C(=O)C(C)(C)C)CC1)CC(C)(C)S(C)(=O)=O ZINC000161298838 463417084 /nfs/dbraw/zinc/41/70/84/463417084.db2.gz JUIWSXXEBPWRES-UHFFFAOYSA-N 1 0 346.537 2.026 40 70 EEIBRO C([NH2+]C1CCC2(CC1)OCCO2)C1(N2CCOCC2)CCCCC1 ZINC000161243229 463413249 /nfs/dbraw/zinc/41/32/49/463413249.db2.gz MRQIMMYIGZKHCA-UHFFFAOYSA-N 1 0 338.492 2.297 40 70 EEIBRO COc1ccc(C(C)C)cc1S(=O)(=O)NC1CC[NH+](C)CC1 ZINC000216795773 241213703 /nfs/dbraw/zinc/21/37/03/241213703.db2.gz HHJWDDQFLUQQSF-UHFFFAOYSA-N 1 0 326.462 2.191 40 70 EEIBRO C[NH+]1CCC(CC(=O)NCc2ccccc2CN2CCCC2=O)CC1 ZINC000216904246 241220169 /nfs/dbraw/zinc/22/01/69/241220169.db2.gz XUGXOEGXQLZGQJ-UHFFFAOYSA-N 1 0 343.471 2.157 40 70 EEIBRO CCOc1ccc(S(=O)(=O)NC2CC[NH+](C)CC2)cc1Cl ZINC000216796128 241213758 /nfs/dbraw/zinc/21/37/58/241213758.db2.gz IOVSTIFSKVBPGQ-UHFFFAOYSA-N 1 0 332.853 2.111 40 70 EEIBRO CSCC[C@@H]([NH3+])C(=O)N1CCC(C(F)(F)F)(C(F)(F)F)C1 ZINC000161084121 286670337 /nfs/dbraw/zinc/67/03/37/286670337.db2.gz DMBSZIPMEPDVAH-SSDOTTSWSA-N 1 0 338.317 2.410 40 70 EEIBRO Cc1ccc(C(=O)NCCCN2CCOCC2)c(Br)c1 ZINC000161076388 463397725 /nfs/dbraw/zinc/39/77/25/463397725.db2.gz YUYFQTZSRHYFFL-UHFFFAOYSA-N 1 0 341.249 2.210 40 70 EEIBRO C[C@H](c1ccncc1)[NH+]1CCC(NC(=O)N[C@H]2CCCC[C@@H]2O)CC1 ZINC000161332450 463421730 /nfs/dbraw/zinc/42/17/30/463421730.db2.gz WNBWEEUUAMJNBR-JLSDUUJJSA-N 1 0 346.475 2.210 40 70 EEIBRO CCN(C(=O)NC1CCOCC1)[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000159445550 463287422 /nfs/dbraw/zinc/28/74/22/463287422.db2.gz LWPCSMOZZUWSBW-SFHVURJKSA-N 1 0 331.460 2.471 40 70 EEIBRO O=C(NCc1cc(F)ccc1F)N1CCN(Cc2ccccn2)CC1 ZINC000160074821 463317722 /nfs/dbraw/zinc/31/77/22/463317722.db2.gz RJLQLCCXLHWENV-UHFFFAOYSA-N 1 0 346.381 2.387 40 70 EEIBRO C[C@H](c1ccncc1)[NH+]1CCC(NC(=O)N[C@@H]2CCCC[C@@H]2O)CC1 ZINC000161332215 463422209 /nfs/dbraw/zinc/42/22/09/463422209.db2.gz WNBWEEUUAMJNBR-OLMNPRSZSA-N 1 0 346.475 2.210 40 70 EEIBRO COc1ccc(CCCNC(=O)CC2CC[NH+](C)CC2)cc1OC ZINC000216903809 241220710 /nfs/dbraw/zinc/22/07/10/241220710.db2.gz ACEOMLVYCQKRHE-UHFFFAOYSA-N 1 0 334.460 2.485 40 70 EEIBRO C[NH+]1CCC(CCNS(=O)(=O)Cc2ccc(Cl)cc2)CC1 ZINC000216948259 241227850 /nfs/dbraw/zinc/22/78/50/241227850.db2.gz OSRGXPZFMNSRSA-UHFFFAOYSA-N 1 0 330.881 2.491 40 70 EEIBRO CSCC[C@H]([NH3+])C(=O)N1CCC(C(F)(F)F)(C(F)(F)F)C1 ZINC000161082645 295604448 /nfs/dbraw/zinc/60/44/48/295604448.db2.gz DMBSZIPMEPDVAH-ZETCQYMHSA-N 1 0 338.317 2.410 40 70 EEIBRO c1cc(CCN2CCC([NH2+]C3CCC4(CC3)OCCO4)CC2)ccn1 ZINC000161391667 463427864 /nfs/dbraw/zinc/42/78/64/463427864.db2.gz TXDSXLZHGJFVGJ-UHFFFAOYSA-N 1 0 345.487 2.364 40 70 EEIBRO CCc1ccc(C(=O)N2CCN(c3cn[nH+]c(N(C)C)c3)CC2)cc1 ZINC000217586157 241261092 /nfs/dbraw/zinc/26/10/92/241261092.db2.gz ANQONUXVMFRVMD-UHFFFAOYSA-N 1 0 339.443 2.067 40 70 EEIBRO COc1cc(CNC(=O)CC2CC[NH+](C)CC2)cc(OC)c1OC ZINC000216900686 241220459 /nfs/dbraw/zinc/22/04/59/241220459.db2.gz CJXQFEHMIAWLRJ-UHFFFAOYSA-N 1 0 336.432 2.061 40 70 EEIBRO C[NH+]1CCC(CCNS(=O)(=O)Cc2cccc(Cl)c2)CC1 ZINC000216948123 241226949 /nfs/dbraw/zinc/22/69/49/241226949.db2.gz UYEGVCQVHRYPLC-UHFFFAOYSA-N 1 0 330.881 2.491 40 70 EEIBRO