smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CNC(=O)NC[C@H]1C[N@H+](Cc2ccc(N3CC[NH+](C)CC3)cc2)CCO1 ZINC000862458715 1209912996 /nfs/dbraw/zinc/91/29/96/1209912996.db2.gz HWPLYPATEOYHRB-SFHVURJKSA-N 2 2 361.490 0.568 10 10 FCCELP CNC(=O)NC[C@H]1C[N@@H+](Cc2ccc(N3CC[NH+](C)CC3)cc2)CCO1 ZINC000862458715 1209912999 /nfs/dbraw/zinc/91/29/99/1209912999.db2.gz HWPLYPATEOYHRB-SFHVURJKSA-N 2 2 361.490 0.568 10 10 FCCELP COc1ccc(N2CC[NH+](C[C@@H](O)CN[C@@H]3CCC[N@H+](C)C3)CC2)cc1 ZINC000819023209 1203148813 /nfs/dbraw/zinc/14/88/13/1203148813.db2.gz IRVOUSZHAQMMHF-MJGOQNOKSA-N 2 2 362.518 0.862 10 10 FCCELP COc1ccc(N2CC[NH+](C[C@@H](O)CN[C@@H]3CCC[N@@H+](C)C3)CC2)cc1 ZINC000819023209 1203148818 /nfs/dbraw/zinc/14/88/18/1203148818.db2.gz IRVOUSZHAQMMHF-MJGOQNOKSA-N 2 2 362.518 0.862 10 10 FCCELP CNC(=O)NC[C@@H]1C[N@H+](Cc2ccc(N3CC[NH+](C)CC3)cc2)CCO1 ZINC000862458714 1209913175 /nfs/dbraw/zinc/91/31/75/1209913175.db2.gz HWPLYPATEOYHRB-GOSISDBHSA-N 2 2 361.490 0.568 10 10 FCCELP CNC(=O)NC[C@@H]1C[N@@H+](Cc2ccc(N3CC[NH+](C)CC3)cc2)CCO1 ZINC000862458714 1209913180 /nfs/dbraw/zinc/91/31/80/1209913180.db2.gz HWPLYPATEOYHRB-GOSISDBHSA-N 2 2 361.490 0.568 10 10 FCCELP C[NH+]1CCN(c2ccc(C[N@@H+]3CC[C@@H](NS(C)(=O)=O)C3)cc2F)CC1 ZINC001116444022 846682159 /nfs/dbraw/zinc/68/21/59/846682159.db2.gz OANHVUPPZSSIKK-OAHLLOKOSA-N 2 2 370.494 0.701 10 10 FCCELP C[NH+]1CCN(c2ccc(C[N@H+]3CC[C@@H](NS(C)(=O)=O)C3)cc2F)CC1 ZINC001116444022 846682162 /nfs/dbraw/zinc/68/21/62/846682162.db2.gz OANHVUPPZSSIKK-OAHLLOKOSA-N 2 2 370.494 0.701 10 10 FCCELP COc1cc(O)c(C[NH+]2CCN(C(=O)N3CC[NH2+]CC3)CC2)cc1OC ZINC000530241726 490895234 /nfs/dbraw/zinc/89/52/34/490895234.db2.gz ITFPTDBSGLKROP-UHFFFAOYSA-N 2 2 364.446 0.552 10 10 FCCELP C[NH+](C)CCC[N@H+](C)CCNC(=O)c1cc(NS(C)(=O)=O)ccc1O ZINC000855415175 671641889 /nfs/dbraw/zinc/64/18/89/671641889.db2.gz SOWCHTORLSLFOX-UHFFFAOYSA-N 2 2 372.491 0.377 10 10 FCCELP C[NH+](C)CCC[N@@H+](C)CCNC(=O)c1cc(NS(C)(=O)=O)ccc1O ZINC000855415175 671641893 /nfs/dbraw/zinc/64/18/93/671641893.db2.gz SOWCHTORLSLFOX-UHFFFAOYSA-N 2 2 372.491 0.377 10 10 FCCELP COc1ccc(N2CC[NH+](C[C@@H](O)CN[C@H]3CCC[N@H+](C)C3)CC2)cc1 ZINC000819023207 1203148793 /nfs/dbraw/zinc/14/87/93/1203148793.db2.gz IRVOUSZHAQMMHF-HKUYNNGSSA-N 2 2 362.518 0.862 10 10 FCCELP COc1ccc(N2CC[NH+](C[C@@H](O)CN[C@H]3CCC[N@@H+](C)C3)CC2)cc1 ZINC000819023207 1203148796 /nfs/dbraw/zinc/14/87/96/1203148796.db2.gz IRVOUSZHAQMMHF-HKUYNNGSSA-N 2 2 362.518 0.862 10 10 FCCELP O=C(N1CC[NH2+]CC1)N1CC[NH+](Cc2ccc(N3CCOCC3)cc2)CC1 ZINC000863642039 1209946967 /nfs/dbraw/zinc/94/69/67/1209946967.db2.gz IKQOCSZVMAGTOB-UHFFFAOYSA-N 2 2 373.501 0.666 10 10 FCCELP COc1ccc(N2CC[NH+](CCNC(=O)[C@@H]([NH3+])COC(C)C)CC2)cc1 ZINC000852805558 1209564467 /nfs/dbraw/zinc/56/44/67/1209564467.db2.gz CPGXIMFNOWMBEY-SFHVURJKSA-N 2 2 364.490 0.686 10 10 FCCELP O=C1C[NH2+]CCN1[C@@H]1CCC[N@H+](Cc2ccc(N3CCOCC3)cc2)C1 ZINC000843065841 1222858639 /nfs/dbraw/zinc/85/86/39/1222858639.db2.gz QOPDHFCKECIVBD-LJQANCHMSA-N 2 2 358.486 0.919 10 10 FCCELP O=C1C[NH2+]CCN1[C@@H]1CCC[N@@H+](Cc2ccc(N3CCOCC3)cc2)C1 ZINC000843065841 1222858640 /nfs/dbraw/zinc/85/86/40/1222858640.db2.gz QOPDHFCKECIVBD-LJQANCHMSA-N 2 2 358.486 0.919 10 10 FCCELP COC(=O)[C@@]1(O)CC[N@H+](Cc2ccc(N3CC[NH+](C)CC3)c(F)c2)C1 ZINC001119516878 847870937 /nfs/dbraw/zinc/87/09/37/847870937.db2.gz JWALOOIMAXLPOZ-GOSISDBHSA-N 2 2 351.422 0.687 10 10 FCCELP COC(=O)[C@@]1(O)CC[N@@H+](Cc2ccc(N3CC[NH+](C)CC3)c(F)c2)C1 ZINC001119516878 847870941 /nfs/dbraw/zinc/87/09/41/847870941.db2.gz JWALOOIMAXLPOZ-GOSISDBHSA-N 2 2 351.422 0.687 10 10 FCCELP COc1ccc(N2CC[NH+](C[C@H](O)CN[C@H]3CCC[N@H+](C)C3)CC2)cc1 ZINC000819023210 1203148848 /nfs/dbraw/zinc/14/88/48/1203148848.db2.gz IRVOUSZHAQMMHF-PKOBYXMFSA-N 2 2 362.518 0.862 10 10 FCCELP COc1ccc(N2CC[NH+](C[C@H](O)CN[C@H]3CCC[N@@H+](C)C3)CC2)cc1 ZINC000819023210 1203148857 /nfs/dbraw/zinc/14/88/57/1203148857.db2.gz IRVOUSZHAQMMHF-PKOBYXMFSA-N 2 2 362.518 0.862 10 10 FCCELP CN(CC[N@H+](C)C1CC[NH+](C)CC1)C(=O)C(=O)N1Cc2cccc(O)c2C1 ZINC001330396608 1266013501 /nfs/dbraw/zinc/01/35/01/1266013501.db2.gz NNZHWYBTORFICH-UHFFFAOYSA-N 2 2 374.485 0.719 10 10 FCCELP CN(CC[N@@H+](C)C1CC[NH+](C)CC1)C(=O)C(=O)N1Cc2cccc(O)c2C1 ZINC001330396608 1266013508 /nfs/dbraw/zinc/01/35/08/1266013508.db2.gz NNZHWYBTORFICH-UHFFFAOYSA-N 2 2 374.485 0.719 10 10 FCCELP COc1ccc(N2CC[NH+](C[C@H](O)CN[C@@H]3CCC[N@H+](C)C3)CC2)cc1 ZINC000819023208 1203149071 /nfs/dbraw/zinc/14/90/71/1203149071.db2.gz IRVOUSZHAQMMHF-IEBWSBKVSA-N 2 2 362.518 0.862 10 10 FCCELP COc1ccc(N2CC[NH+](C[C@H](O)CN[C@@H]3CCC[N@@H+](C)C3)CC2)cc1 ZINC000819023208 1203149072 /nfs/dbraw/zinc/14/90/72/1203149072.db2.gz IRVOUSZHAQMMHF-IEBWSBKVSA-N 2 2 362.518 0.862 10 10 FCCELP COc1ccc(N2CCN(C(=O)C[N@H+]3C[C@H]4C[NH+](C)C[C@H]4C3)CC2)cc1 ZINC000193611733 534005160 /nfs/dbraw/zinc/00/51/60/534005160.db2.gz HWKBODUYAVRZIQ-CALCHBBNSA-N 2 2 358.486 0.837 10 10 FCCELP COc1ccc(N2CCN(C(=O)C[N@@H+]3C[C@H]4C[NH+](C)C[C@H]4C3)CC2)cc1 ZINC000193611733 534005168 /nfs/dbraw/zinc/00/51/68/534005168.db2.gz HWKBODUYAVRZIQ-CALCHBBNSA-N 2 2 358.486 0.837 10 10 FCCELP COc1ccc(N2CCN(C(=O)C[NH+]3C[C@H]4C[N@@H+](C)C[C@H]4C3)CC2)cc1 ZINC000193611733 534005176 /nfs/dbraw/zinc/00/51/76/534005176.db2.gz HWKBODUYAVRZIQ-CALCHBBNSA-N 2 2 358.486 0.837 10 10 FCCELP COc1ccc(N2CCN(C(=O)C[NH+]3C[C@H]4C[N@H+](C)C[C@H]4C3)CC2)cc1 ZINC000193611733 534005182 /nfs/dbraw/zinc/00/51/82/534005182.db2.gz HWKBODUYAVRZIQ-CALCHBBNSA-N 2 2 358.486 0.837 10 10 FCCELP COC(=O)[C@]1(O)CC[N@H+](Cc2ccc(N3CC[NH+](C)CC3)c(F)c2)C1 ZINC001119516879 847870849 /nfs/dbraw/zinc/87/08/49/847870849.db2.gz JWALOOIMAXLPOZ-SFHVURJKSA-N 2 2 351.422 0.687 10 10 FCCELP COC(=O)[C@]1(O)CC[N@@H+](Cc2ccc(N3CC[NH+](C)CC3)c(F)c2)C1 ZINC001119516879 847870855 /nfs/dbraw/zinc/87/08/55/847870855.db2.gz JWALOOIMAXLPOZ-SFHVURJKSA-N 2 2 351.422 0.687 10 10 FCCELP COc1ccc(N2CC[NH+](CCNC(=O)CC(F)(F)C[NH3+])CC2)cc1 ZINC000846673929 671137110 /nfs/dbraw/zinc/13/71/10/671137110.db2.gz HIHKYKKWAIPWEI-UHFFFAOYSA-N 2 2 356.417 0.918 10 10 FCCELP C[C@@H]1C[N@H+](Cc2ccc(N3CC[NH+](C)CC3)cc2)CCN1S(C)(=O)=O ZINC000827271607 669552563 /nfs/dbraw/zinc/55/25/63/669552563.db2.gz SIRIHHYJAZRBEG-MRXNPFEDSA-N 2 2 366.531 0.904 10 10 FCCELP C[C@@H]1C[N@@H+](Cc2ccc(N3CC[NH+](C)CC3)cc2)CCN1S(C)(=O)=O ZINC000827271607 669552572 /nfs/dbraw/zinc/55/25/72/669552572.db2.gz SIRIHHYJAZRBEG-MRXNPFEDSA-N 2 2 366.531 0.904 10 10 FCCELP C[NH+]1CCN(c2ccc(C[N@@H+]3CC[C@H](NS(C)(=O)=O)C3)cc2F)CC1 ZINC001116444021 846681994 /nfs/dbraw/zinc/68/19/94/846681994.db2.gz OANHVUPPZSSIKK-HNNXBMFYSA-N 2 2 370.494 0.701 10 10 FCCELP C[NH+]1CCN(c2ccc(C[N@H+]3CC[C@H](NS(C)(=O)=O)C3)cc2F)CC1 ZINC001116444021 846681998 /nfs/dbraw/zinc/68/19/98/846681998.db2.gz OANHVUPPZSSIKK-HNNXBMFYSA-N 2 2 370.494 0.701 10 10 FCCELP O=C1C[NH2+]CCN1[C@H]1CCC[N@H+](Cc2ccc(N3CCOCC3)cc2)C1 ZINC000843065838 1222858682 /nfs/dbraw/zinc/85/86/82/1222858682.db2.gz QOPDHFCKECIVBD-IBGZPJMESA-N 2 2 358.486 0.919 10 10 FCCELP O=C1C[NH2+]CCN1[C@H]1CCC[N@@H+](Cc2ccc(N3CCOCC3)cc2)C1 ZINC000843065838 1222858684 /nfs/dbraw/zinc/85/86/84/1222858684.db2.gz QOPDHFCKECIVBD-IBGZPJMESA-N 2 2 358.486 0.919 10 10 FCCELP