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@H]([NH2+]CC1C[C@H]2CC[C@@H](C1)[N@H+]2C)c1ccc(Br)cc1 ZINC000038019118 204779680 /nfs/dbraw/zinc/77/96/80/204779680.db2.gz CRBORRNOHXRVPF-ZKVVCRCRSA-N 2 0 351.332 4.363 10 0 FIAERP CO[C@](C)(C[NH2+]C1C[C@H]2CC[C@@H](C1)[N@H+]2Cc1ccccc1)c1ccccc1 ZINC000390856528 568354654 /nfs/dbraw/zinc/35/46/54/568354654.db2.gz KUDADVQDLHAFNJ-UCBGAZFYSA-N 2 0 364.533 4.333 10 0 FIAERP C[C@@H](O)c1ccc(C[NH2+][C@H]2C[C@H]3CC[C@@H](C2)[N@H+]3Cc2ccccc2)cc1 ZINC000248747748 1099409007 /nfs/dbraw/zinc/40/90/07/1099409007.db2.gz BHGVMTYKQINPHP-OCYFJXFZSA-N 2 0 350.506 4.025 10 0 FIAERP Cc1cc(-c2cc(C)c(OC[C@H](C)[NH3+])c(C)c2)cc(C)c1OC[C@@H](C)[NH3+] ZINC000521398990 571277525 /nfs/dbraw/zinc/27/75/25/571277525.db2.gz PTEZDQYNBPAMET-HDICACEKSA-N 2 0 356.510 4.039 10 0 FIAERP c1cc([C@H]2CCC[NH+]2CCCC[N@@H+]2CCC[C@@H]2c2ccncc2)ccn1 ZINC000154007569 1086278148 /nfs/dbraw/zinc/27/81/48/1086278148.db2.gz AUXQVNXNBYVUEN-FGZHOGPDSA-N 2 0 350.510 4.231 10 0 FIAERP CCCC[NH+](CCCC)CCCn1c2cc(Cl)ccc2nc1CC[NH3+] ZINC000040406695 205069101 /nfs/dbraw/zinc/06/91/01/205069101.db2.gz BEJXXYWZPQUTOO-UHFFFAOYSA-N 2 0 364.965 4.483 10 0 FIAERP Cc1cc(-c2cc(C)c(OC[C@@H](C)[NH3+])c(C)c2)cc(C)c1OC[C@@H](C)[NH3+] ZINC000521398994 571277494 /nfs/dbraw/zinc/27/74/94/571277494.db2.gz PTEZDQYNBPAMET-QZTJIDSGSA-N 2 0 356.510 4.039 10 0 FIAERP COc1cc(Cl)cc(C[NH2+]CC2CC[NH2+]CC2)c1OCc1ccccc1 ZINC000010435481 204395549 /nfs/dbraw/zinc/39/55/49/204395549.db2.gz BNVAOUHNYDRYJA-UHFFFAOYSA-N 2 0 374.912 4.017 10 0 FIAERP Cc1cc(-c2cc(C)c(OC[C@H](C)[NH3+])c(C)c2)cc(C)c1OC[C@H](C)[NH3+] ZINC000521398995 571277567 /nfs/dbraw/zinc/27/75/67/571277567.db2.gz PTEZDQYNBPAMET-ROUUACIJSA-N 2 0 356.510 4.039 10 0 FIAERP c1csc(C[NH+]2CCC(C[NH2+][C@@H](c3cccs3)c3ncc[nH]3)CC2)c1 ZINC000195014356 1103079848 /nfs/dbraw/zinc/07/98/48/1103079848.db2.gz VFDJITVBFHTMEV-SFHVURJKSA-N 2 0 372.563 4.124 10 0 FIAERP Cc1nnc([C@@H](N[C@H](C)c2ccc(-n3ccnc3C)cc2)c2ccccc2)[nH]1 ZINC000162556166 568039024 /nfs/dbraw/zinc/03/90/24/568039024.db2.gz CQWSOQXFVIZPBY-VFNWGFHPSA-N 2 0 372.476 4.047 10 0 FIAERP C[C@@H](O)c1ccc(C[NH2+][C@@H]2C[C@H]3CC[C@@H](C2)[N@H+]3Cc2ccccc2)cc1 ZINC000248747743 1099408657 /nfs/dbraw/zinc/40/86/57/1099408657.db2.gz BHGVMTYKQINPHP-LUGPXAIHSA-N 2 0 350.506 4.025 10 0 FIAERP C[C@H](O)c1ccc(C[NH2+][C@@H]2C[C@H]3CC[C@@H](C2)[N@H+]3Cc2ccccc2)cc1 ZINC000248747737 1099408934 /nfs/dbraw/zinc/40/89/34/1099408934.db2.gz BHGVMTYKQINPHP-KEIZBESESA-N 2 0 350.506 4.025 10 0 FIAERP CC1CC[NH+](C2CCC([NH2+][C@@H](c3cccs3)c3ncc[nH]3)CC2)CC1 ZINC000195082106 1103080241 /nfs/dbraw/zinc/08/02/41/1103080241.db2.gz WEAMGIMFCFMSJC-TVPLGVNVSA-N 2 0 358.555 4.193 10 0 FIAERP Cc1cnc([C@@H](C)C[NH2+][C@H]2C[C@H]3CC[C@@H](C2)[N@H+]3Cc2ccccc2)s1 ZINC000249041579 1099413629 /nfs/dbraw/zinc/41/36/29/1099413629.db2.gz UYGDKZKZWBTODF-QLIIJSOBSA-N 2 0 355.551 4.340 10 0 FIAERP c1csc([C@@H]([NH2+]CC2CC[NH+](Cc3ccccc3)CC2)c2ncc[nH]2)c1 ZINC000195000747 1103077783 /nfs/dbraw/zinc/07/77/83/1103077783.db2.gz BKQXIBWMNGEXSQ-HXUWFJFHSA-N 2 0 366.534 4.062 10 0 FIAERP COc1ccc2c(Nc3ccc(N4CC[NH+](C)CC4)cc3)cc(C)[nH+]c2c1 ZINC000052996560 537015771 /nfs/dbraw/zinc/01/57/71/537015771.db2.gz PACWBJRFIFNFCD-UHFFFAOYSA-N 2 0 362.477 4.047 10 0 FIAERP CC1CC[NH+](C2CCC([NH2+][C@H](c3cccs3)c3ncc[nH]3)CC2)CC1 ZINC000195082118 1103080570 /nfs/dbraw/zinc/08/05/70/1103080570.db2.gz WEAMGIMFCFMSJC-FAFZWHIHSA-N 2 0 358.555 4.193 10 0 FIAERP CCc1c(C)nc(-c2ccc(C(F)(F)F)cc2)nc1NC1CC[NH2+]CC1 ZINC000073662992 208188886 /nfs/dbraw/zinc/18/88/86/208188886.db2.gz XTKDMEXFIXTRBB-UHFFFAOYSA-N 2 0 364.415 4.197 10 0 FIAERP Cc1cnc([C@H](C)C[NH2+][C@H]2C[C@H]3CC[C@@H](C2)[N@H+]3Cc2ccccc2)s1 ZINC000249041577 1099413756 /nfs/dbraw/zinc/41/37/56/1099413756.db2.gz UYGDKZKZWBTODF-GEALJGNFSA-N 2 0 355.551 4.340 10 0 FIAERP Cc1cnc([C@H](C)C[NH2+][C@@H]2C[C@H]3CC[C@@H](C2)[N@H+]3Cc2ccccc2)s1 ZINC000249041580 1099413726 /nfs/dbraw/zinc/41/37/26/1099413726.db2.gz UYGDKZKZWBTODF-XLNTUCKNSA-N 2 0 355.551 4.340 10 0 FIAERP CCC[NH+]1CCC([NH2+]C2CCN(c3cccc(-c4ccco4)c3)CC2)CC1 ZINC000063844350 136133067 /nfs/dbraw/zinc/13/30/67/136133067.db2.gz RNUGWWWAMLZVHT-UHFFFAOYSA-N 2 0 367.537 4.379 10 0 FIAERP Cc1nnc([C@H](N[C@H](C)c2ccc(-n3ccnc3C)cc2)c2ccccc2)[nH]1 ZINC000162556065 568039065 /nfs/dbraw/zinc/03/90/65/568039065.db2.gz CQWSOQXFVIZPBY-QVKFZJNVSA-N 2 0 372.476 4.047 10 0 FIAERP C[C@H](O)c1ccc(C[NH2+][C@H]2C[C@H]3CC[C@@H](C2)[N@H+]3Cc2ccccc2)cc1 ZINC000248747754 1099408776 /nfs/dbraw/zinc/40/87/76/1099408776.db2.gz BHGVMTYKQINPHP-QMZRJTEUSA-N 2 0 350.506 4.025 10 0 FIAERP c1cc([C@@H]2CCC[NH+]2CCCC[N@@H+]2CCC[C@H]2c2ccncc2)ccn1 ZINC000245557420 1103204021 /nfs/dbraw/zinc/20/40/21/1103204021.db2.gz AUXQVNXNBYVUEN-VXKWHMMOSA-N 2 0 350.510 4.231 10 0 FIAERP c1csc([C@H]([NH2+]CC2CC[NH+](Cc3ccccc3)CC2)c2ncc[nH]2)c1 ZINC000195000733 1103078219 /nfs/dbraw/zinc/07/82/19/1103078219.db2.gz BKQXIBWMNGEXSQ-FQEVSTJZSA-N 2 0 366.534 4.062 10 0 FIAERP c1csc(C[NH+]2CCC(C[NH2+][C@H](c3cccs3)c3ncc[nH]3)CC2)c1 ZINC000195014374 1103079575 /nfs/dbraw/zinc/07/95/75/1103079575.db2.gz VFDJITVBFHTMEV-GOSISDBHSA-N 2 0 372.563 4.124 10 0 FIAERP Cc1cnc([C@@H](C)C[NH2+][C@@H]2C[C@H]3CC[C@@H](C2)[N@H+]3Cc2ccccc2)s1 ZINC000249041578 1099413299 /nfs/dbraw/zinc/41/32/99/1099413299.db2.gz UYGDKZKZWBTODF-MVJPYGJCSA-N 2 0 355.551 4.340 10 0 FIAERP [NH2+]=C1c2ccccc2CN1Cc1ccc(CN2Cc3ccccc3C2=[NH2+])cc1 ZINC000003273162 571307875 /nfs/dbraw/zinc/30/78/75/571307875.db2.gz IWANDZJDFNVTIX-UHFFFAOYSA-N 2 0 366.468 4.369 10 0 FIAERP CO[C@@](C)(C[NH2+]C1C[C@H]2CC[C@@H](C1)[N@H+]2Cc1ccccc1)c1ccccc1 ZINC000390856527 568354619 /nfs/dbraw/zinc/35/46/19/568354619.db2.gz KUDADVQDLHAFNJ-NHYNNZIHSA-N 2 0 364.533 4.333 10 0 FIAERP C[NH2+]CCC[NH2+]Cc1c(C)n(Cc2ccccc2Cl)c2ccccc12 ZINC000010315403 570699948 /nfs/dbraw/zinc/69/99/48/570699948.db2.gz NQQPLSDFYVZGCY-UHFFFAOYSA-N 2 0 355.913 4.351 10 0 FIAERP c1cc([C@H]2CCC[NH+]2CCCC[N@@H+]2CCC[C@H]2c2ccncc2)ccn1 ZINC000154007477 1086274807 /nfs/dbraw/zinc/27/48/07/1086274807.db2.gz AUXQVNXNBYVUEN-SZPZYZBQSA-N 2 0 350.510 4.231 10 0 FIAERP