smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCNC(=O)c1ccc(N2CCN(C)CC2)c(S(=O)(=O)NCC)c1 ZINC000216792486 132271692 /nfs/dbraw/zinc/27/16/92/132271692.db2.gz MURYSEJJLBTBBD-UHFFFAOYSA-N 0 0 354.476 0.486 40 70 FCIBRN COCc1nc2n(n1)C[C@@H](NC(=O)N[C@@H]1c3ccccc3C[C@@H]1O)CC2 ZINC000160638778 488792571 /nfs/dbraw/zinc/79/25/71/488792571.db2.gz LTHADDXQUCPKMU-RVSPLBMKSA-N 0 0 357.414 0.697 40 70 FCIBRN COC[C@H](C)NC(=O)c1ccc(C)c(S(=O)(=O)N2CCN(C)CC2)c1 ZINC000216858932 206361352 /nfs/dbraw/zinc/36/13/52/206361352.db2.gz DLHCXFUWPFDLNW-AWEZNQCLSA-N 0 0 369.487 0.696 40 70 FCIBRN COc1ccc(C(=O)NC(C)C)cc1S(=O)(=O)N1CCN(C)CC1 ZINC000216783034 206361511 /nfs/dbraw/zinc/36/15/11/206361511.db2.gz SAPMLQAWFCUGSD-UHFFFAOYSA-N 0 0 355.460 0.770 40 70 FCIBRN COc1ccc(F)cc1S(=O)(=O)N(C)CC(=O)NC1CC[NH+](C)CC1 ZINC000216815858 488441576 /nfs/dbraw/zinc/44/15/76/488441576.db2.gz IDKUYBLVDPIBFR-UHFFFAOYSA-N 0 0 373.450 0.665 40 70 FCIBRN CCNS(=O)(=O)c1cc(C(=O)NC(C)C)ccc1N1CCN(C)CC1 ZINC000216792547 535497885 /nfs/dbraw/zinc/49/78/85/535497885.db2.gz FOSZXDOELBKNLR-UHFFFAOYSA-N 0 0 368.503 0.875 40 70 FCIBRN COC[C@H](C)NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1 ZINC000216867785 206360812 /nfs/dbraw/zinc/36/08/12/206360812.db2.gz RADVSCOOHFDOPU-ZDUSSCGKSA-N 0 0 355.460 0.387 40 70 FCIBRN CN(c1ccccc1C(=O)NCCCN1CCOCC1)S(C)(=O)=O ZINC000218340114 206369973 /nfs/dbraw/zinc/36/99/73/206369973.db2.gz LTIBVCVSQAXGSJ-UHFFFAOYSA-N 0 0 355.460 0.535 40 70 FCIBRN COc1ccc(S(=O)(=O)N[C@H](C)C(=O)NC2CC[NH+](C)CC2)cc1C ZINC000216817073 488441512 /nfs/dbraw/zinc/44/15/12/488441512.db2.gz HEGWTEHYPXIJNF-CYBMUJFWSA-N 0 0 369.487 0.881 40 70 FCIBRN CCOc1ccc(S(=O)(=O)N(C)CC(=O)NC2CC[NH+](C)CC2)cc1 ZINC000216809447 488441878 /nfs/dbraw/zinc/44/18/78/488441878.db2.gz IQMGFQYQMVKQIO-UHFFFAOYSA-N 0 0 369.487 0.916 40 70 FCIBRN CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)NC2CC[NH+](C)CC2)cc1 ZINC000216817844 488441641 /nfs/dbraw/zinc/44/16/41/488441641.db2.gz OUWYTRZVNYJYGX-CYBMUJFWSA-N 0 0 369.487 0.963 40 70 FCIBRN C[NH+]1CCC(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 ZINC000216919930 488441709 /nfs/dbraw/zinc/44/17/09/488441709.db2.gz AJAVKPYZCJGSAT-UHFFFAOYSA-N 0 0 367.471 0.988 40 70 FCIBRN CCNS(=O)(=O)c1cc(C(=O)NC2CC[NH+](C)CC2)ccc1OC ZINC000216841739 488441889 /nfs/dbraw/zinc/44/18/89/488441889.db2.gz RMQNLIRRKXRXAW-UHFFFAOYSA-N 0 0 355.460 0.817 40 70 FCIBRN CCN(c1ccc(C(=O)NCCCN2CCOCC2)cc1)S(C)(=O)=O ZINC000218776926 488443364 /nfs/dbraw/zinc/44/33/64/488443364.db2.gz APLYHINZTFZSDJ-UHFFFAOYSA-N 0 0 369.487 0.925 40 70 FCIBRN CNS(=O)(=O)c1cc(C(=O)NC(C)C)ccc1N1CCN(C)CC1 ZINC000216789261 132271537 /nfs/dbraw/zinc/27/15/37/132271537.db2.gz XRHXLHNYHOYADW-UHFFFAOYSA-N 0 0 354.476 0.485 40 70 FCIBRN CNS(=O)(=O)c1cc(C(=O)N2CCCC2)ccc1N1CCN(C)CC1 ZINC000216792000 132271590 /nfs/dbraw/zinc/27/15/90/132271590.db2.gz UMQSYLXMGPPUIY-UHFFFAOYSA-N 0 0 366.487 0.583 40 70 FCIBRN COc1ccc(S(=O)(=O)N(C)CC(=O)NC2CC[NH+](C)CC2)cc1 ZINC000216806824 488441714 /nfs/dbraw/zinc/44/17/14/488441714.db2.gz ZWQPAPBRHFVIJG-UHFFFAOYSA-N 0 0 355.460 0.526 40 70 FCIBRN Cc1nc(Nc2ccc(S(N)(=O)=O)cc2)cc(N2CCN(C)CC2)n1 ZINC000216850284 132271467 /nfs/dbraw/zinc/27/14/67/132271467.db2.gz OMVDMEXRKMZQQM-UHFFFAOYSA-N 0 0 362.459 0.928 40 70 FCIBRN COc1cn(CC(=O)N2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)c(C)cc1=O ZINC000217770570 488442542 /nfs/dbraw/zinc/44/25/42/488442542.db2.gz GNUTYWKTMKNRQC-LSDHHAIUSA-N 0 0 369.421 0.973 40 70 FCIBRN O=S(=O)(c1cccnc1)N1CCc2cnc(N3CCOCC3)nc2C1 ZINC000217624617 132272494 /nfs/dbraw/zinc/27/24/94/132272494.db2.gz YTCWGXUVCLGRFX-UHFFFAOYSA-N 0 0 361.427 0.455 40 70 FCIBRN CCN(c1ccc(C(=O)NCCN2CCOCC2)cc1)S(C)(=O)=O ZINC000218776807 488443069 /nfs/dbraw/zinc/44/30/69/488443069.db2.gz MLACSUZKXGMUGG-UHFFFAOYSA-N 0 0 355.460 0.535 40 70 FCIBRN COCCCNC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1C ZINC000216860472 523364670 /nfs/dbraw/zinc/36/46/70/523364670.db2.gz YQPGSIJLUIHRNV-UHFFFAOYSA-N 0 0 369.487 0.697 40 70 FCIBRN CCOC(=O)N1CCN(C(=O)[C@H]2CC[C@H](Cn3cnnn3)CC2)CC1 ZINC000217955902 222676197 /nfs/dbraw/zinc/67/61/97/222676197.db2.gz SHLOSXFZCPCWRI-OKILXGFUSA-N 0 0 350.423 0.780 40 70 FCIBRN C[NH+]1CCC(NC(=O)CN(Cc2ccc(F)cc2)S(C)(=O)=O)CC1 ZINC000216814330 488441730 /nfs/dbraw/zinc/44/17/30/488441730.db2.gz DSRJCASFNRAOMX-UHFFFAOYSA-N 0 0 357.451 0.798 40 70 FCIBRN COc1ccc(S(=O)(=O)N(C)CC(=O)NC2CC[NH+](C)CC2)cc1C ZINC000216809630 488441626 /nfs/dbraw/zinc/44/16/26/488441626.db2.gz ONFBKJUPFHLECG-UHFFFAOYSA-N 0 0 369.487 0.835 40 70 FCIBRN COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NC2CC[NH+](C)CC2)cc1C ZINC000216817036 488441672 /nfs/dbraw/zinc/44/16/72/488441672.db2.gz HEGWTEHYPXIJNF-ZDUSSCGKSA-N 0 0 369.487 0.881 40 70 FCIBRN CC(=O)N[C@@H]1[C@H](O)[C@H]2OC(C)(C)OC[C@@H]2O[C@@H]1OCCc1ccccc1 ZINC000217360475 488442312 /nfs/dbraw/zinc/44/23/12/488442312.db2.gz XTDWBJYOEJCBLM-ADHGMGHFSA-N 0 0 365.426 0.988 40 70 FCIBRN CC(=O)N[C@H]1[C@H](OCCc2ccccc2)O[C@H]2COC(C)(C)O[C@@H]2[C@H]1O ZINC000217360553 222670330 /nfs/dbraw/zinc/67/03/30/222670330.db2.gz XTDWBJYOEJCBLM-FLXSYLCISA-N 0 0 365.426 0.988 40 70 FCIBRN COc1ccc(N(C)S(C)(=O)=O)cc1C(=O)NC1CC[NH+](C)CC1 ZINC000216843789 488441803 /nfs/dbraw/zinc/44/18/03/488441803.db2.gz DGXQZARZTWFABS-UHFFFAOYSA-N 0 0 355.460 0.915 40 70 FCIBRN COCc1nc2n(n1)C[C@H](NC(=O)N[C@@H]1c3ccccc3C[C@@H]1O)CC2 ZINC000160638673 488792765 /nfs/dbraw/zinc/79/27/65/488792765.db2.gz LTHADDXQUCPKMU-HACGYAERSA-N 0 0 357.414 0.697 40 70 FCIBRN COCCCNC(=O)c1ccc(C)c(S(=O)(=O)N2CCN(C)CC2)c1 ZINC000216853946 523366685 /nfs/dbraw/zinc/36/66/85/523366685.db2.gz KPVHMXIIBCJBBD-UHFFFAOYSA-N 0 0 369.487 0.697 40 70 FCIBRN CNS(=O)(=O)c1cc(C(=O)NC(C)(C)C)ccc1N1CCN(C)CC1 ZINC000216789325 132271459 /nfs/dbraw/zinc/27/14/59/132271459.db2.gz PHHHZIJEDISOJM-UHFFFAOYSA-N 0 0 368.503 0.875 40 70 FCIBRN CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NC2CC[NH+](C)CC2)cc1 ZINC000216817818 488441755 /nfs/dbraw/zinc/44/17/55/488441755.db2.gz OUWYTRZVNYJYGX-ZDUSSCGKSA-N 0 0 369.487 0.963 40 70 FCIBRN C[NH+]1CCC(NC(=O)CN(CCc2ccccc2)S(C)(=O)=O)CC1 ZINC000216808176 488441836 /nfs/dbraw/zinc/44/18/36/488441836.db2.gz YMASZRRXIALEFL-UHFFFAOYSA-N 0 0 353.488 0.701 40 70 FCIBRN