smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CC[N@@H+](Cc2ccc(OCCC[NH+](C)C)cc2)C1 ZINC000028475200 563055740 /nfs/dbraw/zinc/05/57/40/563055740.db2.gz CWVDSPSUXSWOOC-GMAHTHKFSA-N 2 1 432.609 2.258 1 0 IEAFMP C[NH2+]CCNC(=O)c1cncc(-c2cnc(Nc3cc(N4CCOCC4)cc[nH+]3)s2)c1 ZINC000034841151 563088200 /nfs/dbraw/zinc/08/82/00/563088200.db2.gz VJBKFJDSSUVSPY-UHFFFAOYSA-N 2 1 439.545 2.130 1 0 IEAFMP CCc1[nH+]c2ccc(C(=O)NCCCN3CCCC3=O)cn2c1N(CC)CC[NH+](C)C ZINC000061903890 563148017 /nfs/dbraw/zinc/14/80/17/563148017.db2.gz CIQBWIOJLJADRW-UHFFFAOYSA-N 2 1 428.581 2.027 3 0 IEAFMP C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CC[N@@H+](CCCc2ccccc2)C1)C1CCCCC1 ZINC000082159698 563173990 /nfs/dbraw/zinc/17/39/90/563173990.db2.gz DIEJGYBAQUPLIL-VJBMBRPKSA-N 2 1 428.621 2.483 1 0 IEAFMP Cc1cc2nc([C@@H](O)[C@@H](CCc3ccccc3)NC[C@H](O)[C@H]([NH3+])CCC[NH3+])oc2cc1C ZINC000013587023 562995523 /nfs/dbraw/zinc/99/55/23/562995523.db2.gz DUODFAOHEFJSJH-WOOVXOMTSA-N 2 1 440.588 2.496 1 0 IEAFMP CS(=O)(=O)NCCCN1CC[NH+](CCCNc2cc[nH+]c3cc(Cl)ccc23)CC1 ZINC000026576389 563033709 /nfs/dbraw/zinc/03/37/09/563033709.db2.gz CIJCXBURILJTPF-UHFFFAOYSA-N 2 1 440.013 2.247 1 0 IEAFMP C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCC[N@@H+](CCc2ccccc2)C1)C1CCCCC1 ZINC000082152375 563173383 /nfs/dbraw/zinc/17/33/83/563173383.db2.gz BLJRIUMEKILZNZ-VJBMBRPKSA-N 2 1 428.621 2.483 1 0 IEAFMP Cc1cc2nc([C@H](O)[C@@H](CCc3ccccc3)NC[C@@H](O)[C@H]([NH3+])CCC[NH3+])oc2cc1C ZINC000013587022 562995579 /nfs/dbraw/zinc/99/55/79/562995579.db2.gz DUODFAOHEFJSJH-QVHJCDIPSA-N 2 1 440.588 2.496 1 0 IEAFMP C[C@@H]([NH3+])C(=O)N1CCC[N@@H+](CCCOc2ccc(-c3noc(C4CC4)n3)c(F)c2)CC1 ZINC000013589353 562996383 /nfs/dbraw/zinc/99/63/83/562996383.db2.gz OBKMYAMPHHPHRG-OAHLLOKOSA-N 2 1 431.512 2.404 1 0 IEAFMP [NH3+][C@@H]1C[NH2+][C@@H](CC(=O)N[C@H](CCc2ccccc2)C(=O)Nc2cnc3ccccc3c2)C1 ZINC000027425896 563042169 /nfs/dbraw/zinc/04/21/69/563042169.db2.gz GOQNPFHIIVGWGI-MIZPHKNDSA-N 2 1 431.540 2.370 1 0 IEAFMP CO[C@H]1C[C@@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(N)=[NH2+])cc3)[N@H+]2C1 ZINC000096941608 563200305 /nfs/dbraw/zinc/20/03/05/563200305.db2.gz XIDVPSOTONMTDZ-SSTJLMRISA-N 2 1 436.487 2.055 1 0 IEAFMP Cc1cc2nc([C@H](O)[C@@H](CCc3ccccc3)NC[C@H](O)[C@H]([NH3+])CCC[NH3+])oc2cc1C ZINC000013587024 562995554 /nfs/dbraw/zinc/99/55/54/562995554.db2.gz DUODFAOHEFJSJH-ZBJYJBBSSA-N 2 1 440.588 2.496 1 0 IEAFMP CCc1[nH+]c2ccc(C(=O)NCCNC(C)=O)cn2c1N(CCC(C)C)CC[NH+](C)C ZINC000061907434 563148720 /nfs/dbraw/zinc/14/87/20/563148720.db2.gz YJSOIYXGCPFTST-UHFFFAOYSA-N 2 1 430.597 2.177 3 0 IEAFMP C[N@H+](CCOCCC[NH2+]C[C@H](O)c1ccc(O)c2[nH]c(=O)sc21)CCc1ccccc1 ZINC000072176384 563165677 /nfs/dbraw/zinc/16/56/77/563165677.db2.gz AJVZNDDUZGAVJT-FQEVSTJZSA-N 2 1 445.585 2.499 1 0 IEAFMP C[N@@H+](CCOCCC[NH2+]C[C@H](O)c1ccc(O)c2[nH]c(=O)sc21)CCc1ccccc1 ZINC000072176384 563165678 /nfs/dbraw/zinc/16/56/78/563165678.db2.gz AJVZNDDUZGAVJT-FQEVSTJZSA-N 2 1 445.585 2.499 1 0 IEAFMP C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCC[N@@H+](CCc2c[nH]c3ccccc23)C1)C(C)(C)C ZINC000082154379 563173456 /nfs/dbraw/zinc/17/34/56/563173456.db2.gz YUXKBKWDURSUJP-LQBOVUBWSA-N 2 1 441.620 2.430 1 0 IEAFMP CO[C@@H]1C[C@@H]2[C@@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@@H]3[C@H](c3ccc(C(N)=[NH2+])cc3)[N@H+]2C1 ZINC000096941605 563200241 /nfs/dbraw/zinc/20/02/41/563200241.db2.gz XIDVPSOTONMTDZ-MJCUULBUSA-N 2 1 436.487 2.055 1 0 IEAFMP [NH3+]CCC[C@@H]([NH3+])[C@H](O)C[NH2+][C@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1 ZINC000013587028 562995562 /nfs/dbraw/zinc/99/55/62/562995562.db2.gz OWDXRKBOLKWJAT-GMKZXUHWSA-N 3 1 435.572 2.191 1 0 IEAFMP [NH3+]CCC[C@@H]([NH3+])[C@@H](O)C[NH2+][C@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1 ZINC000013587027 562995575 /nfs/dbraw/zinc/99/55/75/562995575.db2.gz OWDXRKBOLKWJAT-JRFVFWCSSA-N 3 1 435.572 2.191 1 0 IEAFMP C[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)Cc1c2cc(NC(N)=[NH2+])ccc2[nH]c1[C@@H]3O5 ZINC000013809245 563008851 /nfs/dbraw/zinc/00/88/51/563008851.db2.gz YMNSASVAVCIKSU-DVNJHFJZSA-N 2 1 431.496 2.098 1 0 IEAFMP NC(N)=[NH+]OCCCOc1cc(Cl)cc(C(=O)N(CC[NH+]2CCCC2)CC2CC2)c1 ZINC000027193969 563040455 /nfs/dbraw/zinc/04/04/55/563040455.db2.gz FOJAPCLPOYMDKK-UHFFFAOYSA-N 2 1 437.972 2.472 1 0 IEAFMP OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)C[N@H+]1CCCCCC[NH+](C1CCCCC1)C1CCCCC1 ZINC000095604400 563193732 /nfs/dbraw/zinc/19/37/32/563193732.db2.gz BRILBJHBWYHABI-UEQSERJNSA-N 2 1 426.642 2.273 1 0 IEAFMP CO[C@H]1CC[N@@H+]2[C@@H](c3ccc(C(N)=[NH2+])cc3)[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]12 ZINC000096941600 563200279 /nfs/dbraw/zinc/20/02/79/563200279.db2.gz GPGAPFXJBOTZDY-JRSUCEMESA-N 2 1 436.487 2.055 1 0 IEAFMP CO[C@@H]1CC[N@@H+]2[C@@H](c3ccc(C(N)=[NH2+])cc3)[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]12 ZINC000096941597 563200254 /nfs/dbraw/zinc/20/02/54/563200254.db2.gz GPGAPFXJBOTZDY-VIYGXFRKSA-N 2 1 436.487 2.055 1 0 IEAFMP O=c1[nH]c2c(s1)c([C@@H](O)C[NH2+]C1CCN(CC[NH+]3CCCCCC3)CC1)ccc2O ZINC000058639174 563145905 /nfs/dbraw/zinc/14/59/05/563145905.db2.gz IOLKJYXGPMBTTR-IBGZPJMESA-N 2 1 434.606 2.259 1 0 IEAFMP COc1cc2nc(N3CCC[N@@H+](C)CC3)nc(N(C)C3CC[NH+](C)CC3)c2cc1OC ZINC000058541589 563144363 /nfs/dbraw/zinc/14/43/63/563144363.db2.gz XQYWCPUDKLVSIQ-UHFFFAOYSA-N 2 1 428.581 2.319 1 0 IEAFMP [NH3+]CCCNC(=O)c1cncc(-c2cnc(Nc3cc(N4CCOCC4)cc[nH+]3)s2)c1 ZINC000034840925 563088204 /nfs/dbraw/zinc/08/82/04/563088204.db2.gz GXTGMRQGYJPOSN-UHFFFAOYSA-N 2 1 439.545 2.259 1 0 IEAFMP CNC(=O)C[NH2+]CCOc1ccc(-n2cc(-c3cccc(OC)c3)c3c2nc[nH+]c3N)cc1 ZINC000040897346 563110580 /nfs/dbraw/zinc/11/05/80/563110580.db2.gz SSJLKPMRPVKRDP-UHFFFAOYSA-N 2 1 446.511 2.393 1 0 IEAFMP C[NH+]1CCN(c2cc(N3CC[NH+](C)CC3)nc(NCCc3c[nH]c4ccccc34)n2)CC1 ZINC000058603073 563145816 /nfs/dbraw/zinc/14/58/16/563145816.db2.gz JPJVAPHGRQNQSD-UHFFFAOYSA-N 2 1 434.592 2.116 1 0 IEAFMP Cc1cc2nc([C@@H](O)[C@@H](CCc3ccccc3)NC[C@@H](O)[C@H]([NH3+])CCC[NH3+])oc2cc1C ZINC000013587021 562995594 /nfs/dbraw/zinc/99/55/94/562995594.db2.gz DUODFAOHEFJSJH-RKONGDRVSA-N 2 1 440.588 2.496 1 0 IEAFMP