smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H]([NH2+]CCc1csc(-c2ccc(Cl)cc2)n1)c1cn2ccccc2n1 ZINC000559920903 370702388 /nfs/dbraw/zinc/70/23/88/370702388.db2.gz ALFWYPJDVYOSGC-AWEZNQCLSA-N 1 0 382.920 5.005 20 0 GKADRO O=C(CC[NH+]1CCC(Cc2ccccc2)CC1)Nc1c(Cl)cccc1Cl ZINC000022197817 207247748 /nfs/dbraw/zinc/24/77/48/207247748.db2.gz AUUCCEAREKUPPU-UHFFFAOYSA-N 1 0 391.342 5.277 20 0 GKADRO O=C(CC[N@@H+]1CCC[C@@H]1c1cccs1)Nc1ccccc1-c1ccccc1 ZINC000022199363 207247959 /nfs/dbraw/zinc/24/79/59/207247959.db2.gz PMUZPQPELKAWNN-OAQYLSRUSA-N 1 0 376.525 5.581 20 0 GKADRO Brc1cc(C[NH2+]Cc2cccs2)ccc1OCc1ccccc1 ZINC000010474540 221104095 /nfs/dbraw/zinc/10/40/95/221104095.db2.gz PTJAYTDVQZOJOC-UHFFFAOYSA-N 1 0 388.330 5.379 20 0 GKADRO COc1c(Br)cc(C[NH2+][C@@H](C)c2ccccc2)cc1Br ZINC000020927136 570287974 /nfs/dbraw/zinc/28/79/74/570287974.db2.gz RAFBLNBDYBQKMT-NSHDSACASA-N 1 0 399.126 5.071 20 0 GKADRO CCOc1cc(C[NH2+]Cc2ccco2)ccc1OCc1c(F)cccc1Cl ZINC000040737430 570610160 /nfs/dbraw/zinc/61/01/60/570610160.db2.gz BMVXQWZDFYRWLX-UHFFFAOYSA-N 1 0 389.854 5.340 20 0 GKADRO C[N@H+](Cc1ccncc1)C1CC2(C1)CCN(c1cc(-c3ccccc3)ccn1)CC2 ZINC001164792918 721492790 /nfs/dbraw/zinc/49/27/90/721492790.db2.gz VLSMQRRJKGNKTK-UHFFFAOYSA-N 1 0 398.554 5.025 20 0 GKADRO CCC[N@@H+]1CCCC[C@@H]1c1ccc(N2C[C@@H]3CCC[C@H](OCC4CC4)[C@H]3C2)nc1 ZINC001164901969 721499304 /nfs/dbraw/zinc/49/93/04/721499304.db2.gz XQOVZAZQHNXFKE-XQUALCHDSA-N 1 0 397.607 5.050 20 0 GKADRO CC(C)(c1ccnc(Cl)c1)[N@@H+]1C[C@H]2[C@H](C1)c1ccccc1[C@H]2OCC1CC1 ZINC001164973286 722172076 /nfs/dbraw/zinc/17/20/76/722172076.db2.gz ATIUPDOMMMXUMJ-RZUBCFFCSA-N 1 0 382.935 5.167 20 0 GKADRO Cc1ccc(NC(=O)CNc2ccccc2C[N@@H+](C)C2CCCCC2)c(Cl)c1 ZINC000007977026 221017712 /nfs/dbraw/zinc/01/77/12/221017712.db2.gz KJVTZEYUJHHLCH-UHFFFAOYSA-N 1 0 399.966 5.464 20 0 GKADRO CCCOc1c(Br)cc(C[NH2+]Cc2ccc(F)cc2)cc1OCC ZINC000020932466 570285383 /nfs/dbraw/zinc/28/53/83/570285383.db2.gz UZSSTMAFNIEAEJ-UHFFFAOYSA-N 1 0 396.300 5.066 20 0 GKADRO CCC[N@@H+]1CCCC[C@@H]1c1ccc(N2C[C@@H]3CCC[C@@H](OCC4CC4)[C@@H]3C2)nc1 ZINC001164901967 721499128 /nfs/dbraw/zinc/49/91/28/721499128.db2.gz XQOVZAZQHNXFKE-OLKYXYMISA-N 1 0 397.607 5.050 20 0 GKADRO CC[NH+](CC)C1CCN(c2cnc(-c3ccccc3)c(-c3ccccc3)n2)CC1 ZINC001165053423 722002604 /nfs/dbraw/zinc/00/26/04/722002604.db2.gz MNRDMKIXIQKLCK-UHFFFAOYSA-N 1 0 386.543 5.121 20 0 GKADRO CC[NH+](CC)C1CCN(c2nc(C)nc3scc(-c4cccs4)c32)CC1 ZINC001165054109 722005548 /nfs/dbraw/zinc/00/55/48/722005548.db2.gz ZMNWARABECBHAX-UHFFFAOYSA-N 1 0 386.590 5.039 20 0 GKADRO CCC[N@@H+]1CCCC[C@@H]1c1ccc(N2CCC3(CC(OCC4CC4)C3)CC2)nc1 ZINC001164979974 722172983 /nfs/dbraw/zinc/17/29/83/722172983.db2.gz VWABCFWZPPEAJB-HSZRJFAPSA-N 1 0 397.607 5.194 20 0 GKADRO CC(=O)c1c(C)cc(C)c(C[NH2+][C@H](c2ccccc2)c2ccc(F)cc2)c1C ZINC000071982624 211068299 /nfs/dbraw/zinc/06/82/99/211068299.db2.gz CYODWAUEEVRFSA-RUZDIDTESA-N 1 0 375.487 5.833 20 0 GKADRO C[N@H+](CCC(=O)Nc1c(Cl)cccc1Cl)[C@@H]1CCCc2ccccc21 ZINC000022199464 207247783 /nfs/dbraw/zinc/24/77/83/207247783.db2.gz KIZJCTDRHYVAKJ-GOSISDBHSA-N 1 0 377.315 5.331 20 0 GKADRO CCCOc1c(Br)cc(C[NH2+][C@@H](C)c2ccccc2)cc1OCC ZINC000020932303 210370661 /nfs/dbraw/zinc/37/06/61/210370661.db2.gz ILLQONTUZAFORT-HNNXBMFYSA-N 1 0 392.337 5.487 20 0 GKADRO Cc1ccc(NC(=O)CNc2ccccc2C[N@@H+](C)C2CCCCC2)c(C)c1 ZINC000007977039 221017579 /nfs/dbraw/zinc/01/75/79/221017579.db2.gz XDBNKSIKHZYXFE-UHFFFAOYSA-N 1 0 379.548 5.119 20 0 GKADRO FC(F)(F)c1cccc(Oc2cccc(C[NH2+]CCN3CCCCC3)c2)c1 ZINC000022449464 570317213 /nfs/dbraw/zinc/31/72/13/570317213.db2.gz MVPDGZFBLQGUCH-UHFFFAOYSA-N 1 0 378.438 5.073 20 0 GKADRO FC(F)(c1cnc(Cl)c(-c2cccs2)c1)N1CCC2(CCCC[NH2+]2)CC1 ZINC001164387287 718804107 /nfs/dbraw/zinc/80/41/07/718804107.db2.gz LVSWMOCJEPIGJM-UHFFFAOYSA-N 1 0 397.922 5.121 20 0 GKADRO Cc1ccc(C[NH+]2CCC3(CCN(c4nccc5occc54)CC3)CC2)cc1 ZINC001164769546 721041426 /nfs/dbraw/zinc/04/14/26/721041426.db2.gz WUJBVQNXGCECTH-UHFFFAOYSA-N 1 0 375.516 5.019 20 0 GKADRO CC(C)(c1ccnc(Cl)c1)[N@H+]1C[C@@H]2c3ccccc3[C@@H](OCC3CC3)[C@@H]2C1 ZINC001164973250 722172088 /nfs/dbraw/zinc/17/20/88/722172088.db2.gz ATIUPDOMMMXUMJ-KCZVDYSFSA-N 1 0 382.935 5.167 20 0 GKADRO O[C@H](CN1CCC[C@@H]1c1nc2ccccc2s1)c1ccccc1C(F)(F)F ZINC000072272955 211083976 /nfs/dbraw/zinc/08/39/76/211083976.db2.gz GTKZHJOIYCZNDS-IAGOWNOFSA-N 1 0 392.446 5.186 20 0 GKADRO O[C@@H](CN1CCC[C@@H]1c1nc2ccccc2s1)c1ccccc1C(F)(F)F ZINC000072272956 211083657 /nfs/dbraw/zinc/08/36/57/211083657.db2.gz GTKZHJOIYCZNDS-SJORKVTESA-N 1 0 392.446 5.186 20 0 GKADRO C[N@H+](CCC(=O)Nc1c(Cl)cccc1Cl)[C@H]1CCCc2ccccc21 ZINC000022199469 207248414 /nfs/dbraw/zinc/24/84/14/207248414.db2.gz KIZJCTDRHYVAKJ-SFHVURJKSA-N 1 0 377.315 5.331 20 0 GKADRO CCC[N@@H+]1CCCC[C@@H]1c1ccc(N2C[C@@H]3CCC[C@@H](OCC4CC4)[C@H]3C2)nc1 ZINC001164901914 721499295 /nfs/dbraw/zinc/49/92/95/721499295.db2.gz XQOVZAZQHNXFKE-CJRSTVEYSA-N 1 0 397.607 5.050 20 0 GKADRO CC[NH+](CC)C1CCN(c2ccc(-c3ccc(-c4ccccc4)cc3)nn2)CC1 ZINC001165054621 722006413 /nfs/dbraw/zinc/00/64/13/722006413.db2.gz UKTCJYHKJRJFCV-UHFFFAOYSA-N 1 0 386.543 5.121 20 0 GKADRO Cc1ccc(-c2nn(-c3ccccc3)cc2C[NH2+]Cc2ccc3c(n2)CCCC3)o1 ZINC000444019233 370692301 /nfs/dbraw/zinc/69/23/01/370692301.db2.gz WWRVPTPMTRSQNR-UHFFFAOYSA-N 1 0 398.510 5.004 20 0 GKADRO FC(F)(F)Sc1ccc(C[NH2+]Cc2ccc(Br)s2)cc1 ZINC000037985161 207247413 /nfs/dbraw/zinc/24/74/13/207247413.db2.gz XZNBSCCCOVIZBZ-UHFFFAOYSA-N 1 0 382.270 5.412 20 0 GKADRO COc1ccccc1C[NH2+]Cc1ccc(OCc2ccc(Cl)cc2)c(OC)c1 ZINC000013720263 221284712 /nfs/dbraw/zinc/28/47/12/221284712.db2.gz XMHQPTYSOPBTBZ-UHFFFAOYSA-N 1 0 397.902 5.226 20 0 GKADRO CC(=O)c1c(C)cc(C)c(C[NH2+][C@@H](c2ccccc2)c2ccc(F)cc2)c1C ZINC000071982623 222203153 /nfs/dbraw/zinc/20/31/53/222203153.db2.gz CYODWAUEEVRFSA-VWLOTQADSA-N 1 0 375.487 5.833 20 0 GKADRO COc1c(Br)cc(C[NH2+][C@H](C)c2ccccc2)cc1Br ZINC000020927142 570287986 /nfs/dbraw/zinc/28/79/86/570287986.db2.gz RAFBLNBDYBQKMT-LLVKDONJSA-N 1 0 399.126 5.071 20 0 GKADRO CCCOc1c(Br)cc(C[NH2+]Cc2ccccc2Cl)cc1OC ZINC000020932759 570288418 /nfs/dbraw/zinc/28/84/18/570288418.db2.gz SDGCYJMHUZFQPN-UHFFFAOYSA-N 1 0 398.728 5.190 20 0 GKADRO CCC[N@@H+]1CCCC[C@@H]1c1ccc(N2C[C@@H]3CCC[C@H](OCC4CC4)[C@@H]3C2)nc1 ZINC001164901963 721499278 /nfs/dbraw/zinc/49/92/78/721499278.db2.gz XQOVZAZQHNXFKE-KEZOAJOQSA-N 1 0 397.607 5.050 20 0 GKADRO CC(C)(c1ccnc(Cl)c1)[N@@H+]1C[C@@H]2[C@@H](OCC3CC3)c3ccccc3[C@H]2C1 ZINC001164973297 722171898 /nfs/dbraw/zinc/17/18/98/722171898.db2.gz ATIUPDOMMMXUMJ-URVUXULASA-N 1 0 382.935 5.167 20 0 GKADRO C[C@@H]([NH2+][C@@H](C)c1ccc(Br)s1)c1ccccc1OC(F)F ZINC000038002952 207249839 /nfs/dbraw/zinc/24/98/39/207249839.db2.gz RNWLMXRXSRYKCT-ZJUUUORDSA-N 1 0 376.266 5.524 20 0 GKADRO CCCOc1c(Br)cc(C[NH2+][C@H](C)c2ccccc2)cc1OCC ZINC000020932309 570285328 /nfs/dbraw/zinc/28/53/28/570285328.db2.gz ILLQONTUZAFORT-OAHLLOKOSA-N 1 0 392.337 5.487 20 0 GKADRO FC(F)(c1cnc(Cl)c(-c2cccs2)c1)N1CCCCC12CC[NH2+]CC2 ZINC001164420193 718912740 /nfs/dbraw/zinc/91/27/40/718912740.db2.gz HFALCFMJZFYSHP-UHFFFAOYSA-N 1 0 397.922 5.121 20 0 GKADRO C[NH+](C)CC1CCN(c2nc(C3CC3)nc3scc(-c4ccccc4)c32)CC1 ZINC000477694895 721950132 /nfs/dbraw/zinc/95/01/32/721950132.db2.gz SEKSAZQYLYCWRS-UHFFFAOYSA-N 1 0 392.572 5.014 20 0 GKADRO FC(F)c1nc2ccc(Cl)cc2c(N2CCCC[C@H]2CC[NH+]2CCCC2)n1 ZINC001165050736 721977832 /nfs/dbraw/zinc/97/78/32/721977832.db2.gz WFFYTUCOOVMEIX-HNNXBMFYSA-N 1 0 394.897 5.066 20 0 GKADRO FC(F)c1nc2ccc(Cl)cc2c(N2CCCC[C@@H]2CC[NH+]2CCCC2)n1 ZINC001165050737 721977907 /nfs/dbraw/zinc/97/79/07/721977907.db2.gz WFFYTUCOOVMEIX-OAHLLOKOSA-N 1 0 394.897 5.066 20 0 GKADRO CC[NH+](CC)C1CCN(C(F)(F)c2ccc(-c3ccnc(Cl)c3)cc2)CC1 ZINC001165053537 722001673 /nfs/dbraw/zinc/00/16/73/722001673.db2.gz PAAWQKJKDRFISL-UHFFFAOYSA-N 1 0 393.909 5.258 20 0 GKADRO CC(C)(c1ccnc(Cl)c1)[N@H+]1C[C@@H]2c3ccccc3[C@H](OCC3CC3)[C@@H]2C1 ZINC001164973291 722171981 /nfs/dbraw/zinc/17/19/81/722171981.db2.gz ATIUPDOMMMXUMJ-SJBKTWHCSA-N 1 0 382.935 5.167 20 0 GKADRO CCC[N@@H+]1CCCC[C@H]1c1ccc(N2CCC3(CC(OCC4CC4)C3)CC2)nc1 ZINC001164979977 722172886 /nfs/dbraw/zinc/17/28/86/722172886.db2.gz VWABCFWZPPEAJB-QHCPKHFHSA-N 1 0 397.607 5.194 20 0 GKADRO OC1(c2cccc(C(F)(F)F)c2)CC[NH+](Cc2ccc3ccccc3c2)CC1 ZINC000013553170 221273480 /nfs/dbraw/zinc/27/34/80/221273480.db2.gz HWOIWHXNVMDIFY-UHFFFAOYSA-N 1 0 385.429 5.342 20 0 GKADRO [NH3+]C1CC2(C1)CCN(C(F)(F)c1cnc(Cl)c(C3CCCCC3)c1)CC2 ZINC001164387764 718802611 /nfs/dbraw/zinc/80/26/11/718802611.db2.gz OZTIAWXWVAUZEG-UHFFFAOYSA-N 1 0 383.914 5.035 20 0 GKADRO FC(F)(c1ccc(-c2ccnc(Cl)c2)cc1)N1CCC2(CCCC[NH2+]2)CC1 ZINC001164388447 718803007 /nfs/dbraw/zinc/80/30/07/718803007.db2.gz VEJFBPXANPIBCS-UHFFFAOYSA-N 1 0 391.893 5.059 20 0 GKADRO Cc1ccc(C[NH+]2CCC3(CCN(c4nccc5ccoc54)CC3)CC2)cc1 ZINC001164763750 721042633 /nfs/dbraw/zinc/04/26/33/721042633.db2.gz KWLUSTWTAWJTIO-UHFFFAOYSA-N 1 0 375.516 5.019 20 0 GKADRO Cc1cccc(-c2cc(C(F)(F)N(C)CC3CC[NH+](C)CC3)cnc2Cl)c1 ZINC001165045147 721939412 /nfs/dbraw/zinc/93/94/12/721939412.db2.gz VXOQGXHUDJTBFY-UHFFFAOYSA-N 1 0 393.909 5.033 20 0 GKADRO CC[NH+](CC)C1CCN(C(F)(F)c2cnc(Cl)c(-c3cccs3)c2)CC1 ZINC001165053743 722007957 /nfs/dbraw/zinc/00/79/57/722007957.db2.gz DYZAATNKBJYTTI-UHFFFAOYSA-N 1 0 399.938 5.319 20 0 GKADRO C[C@@H]([NH2+]CCc1csc(-c2ccc(Cl)cc2)n1)c1cn2ccccc2n1 ZINC000559920904 370702450 /nfs/dbraw/zinc/70/24/50/370702450.db2.gz ALFWYPJDVYOSGC-CQSZACIVSA-N 1 0 382.920 5.005 20 0 GKADRO Cc1ccccc1C[NH+]1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1 ZINC000084672304 205397320 /nfs/dbraw/zinc/39/73/20/205397320.db2.gz JKBICJASMKLUGF-UHFFFAOYSA-N 1 0 383.841 5.151 20 0 GKADRO C[C@H]([NH2+]Cc1cc(Br)cs1)c1ccccc1Br ZINC000034996222 207482621 /nfs/dbraw/zinc/48/26/21/207482621.db2.gz SLJVWRGZEPARRE-VIFPVBQESA-N 1 0 375.129 5.124 20 0 GKADRO FC(F)(c1ccc(-c2ccnc(Cl)c2)cc1)N1CCCCC12CC[NH2+]CC2 ZINC001164419955 718909970 /nfs/dbraw/zinc/90/99/70/718909970.db2.gz DXBPSNSSIQZXAJ-UHFFFAOYSA-N 1 0 391.893 5.059 20 0 GKADRO Cc1cccc(-c2cc(C(F)(F)N3CCC(C[NH+](C)C)CC3)cnc2Cl)c1 ZINC001165041931 721951828 /nfs/dbraw/zinc/95/18/28/721951828.db2.gz CKSKCAGBXIMBFR-UHFFFAOYSA-N 1 0 393.909 5.033 20 0 GKADRO