smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+]1CCC(NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000216802400 569879372 /nfs/dbraw/zinc/87/93/72/569879372.db2.gz UQQSADBLAWHXQG-UHFFFAOYSA-N 1 0 453.967 2.880 40 70 JFIBRO C[NH+]1CCC(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)CC1 ZINC000216819134 569879574 /nfs/dbraw/zinc/87/95/74/569879574.db2.gz WOTDNZCGQAQEOJ-HXUWFJFHSA-N 1 0 480.428 2.549 40 70 JFIBRO C[NH+]1CCC(NC(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000216803156 569879378 /nfs/dbraw/zinc/87/93/78/569879378.db2.gz PPDSHEFDTQJWCB-UHFFFAOYSA-N 1 0 453.967 2.880 40 70 JFIBRO Cc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1OCC(=O)NC1CC[NH+](C)CC1 ZINC000216835979 569879647 /nfs/dbraw/zinc/87/96/47/569879647.db2.gz PMSWCWNZESUQLC-UHFFFAOYSA-N 1 0 457.596 2.726 40 70 JFIBRO C[NH+]1CCC(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)CC1 ZINC000216833369 569879711 /nfs/dbraw/zinc/87/97/11/569879711.db2.gz ZLZXYXSFRYYOJP-UHFFFAOYSA-N 1 0 482.400 2.839 40 70 JFIBRO COc1ccc2cnn(CC(=O)N3CCCC4=C[C@H]5C[C@H](C[N@@H+]6CCCC[C@@H]56)[C@@H]43)c(=O)c2c1OC ZINC000217955318 569882176 /nfs/dbraw/zinc/88/21/76/569882176.db2.gz WXVGQKSLOIXHMC-UGCAPWQASA-N 1 0 478.593 2.835 40 70 JFIBRO COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NC2CC[NH+](C)CC2)cc1Cl ZINC000216811749 569879464 /nfs/dbraw/zinc/87/94/64/569879464.db2.gz ADBHWLFKWXQRAX-UHFFFAOYSA-N 1 0 480.030 2.792 40 70 JFIBRO C[NH+]1CCC(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2Cl)CC1 ZINC000216837427 569879643 /nfs/dbraw/zinc/87/96/43/569879643.db2.gz WUJSBRNFYSWRAS-UHFFFAOYSA-N 1 0 463.987 2.681 40 70 JFIBRO CCOc1ccc(S(=O)(=O)N(CC(=O)NC2CC[NH+](C)CC2)Cc2ccccc2)cc1C ZINC000216813978 569879482 /nfs/dbraw/zinc/87/94/82/569879482.db2.gz XZDKYYVOQVUUII-UHFFFAOYSA-N 1 0 459.612 2.795 40 70 JFIBRO COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NC3CC[NH+](C)CC3)cc2)cc1Cl ZINC000216833673 569879720 /nfs/dbraw/zinc/87/97/20/569879720.db2.gz OSXVDCWPQKPYNK-UHFFFAOYSA-N 1 0 467.975 2.739 40 70 JFIBRO CC(C)c1ccc(CC2(C[N@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)C(=O)N(C)C(=O)N(C)C2=O)cc1 ZINC000217359871 569879953 /nfs/dbraw/zinc/87/99/53/569879953.db2.gz PLMGNFGJYYANFF-RBBKRZOGSA-N 1 0 490.604 2.670 40 70 JFIBRO O=C(CCc1cn(C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)c2ccccc12)N1CCOCC1 ZINC000217529503 569880282 /nfs/dbraw/zinc/88/02/82/569880282.db2.gz UHOMZOPUEBCZFO-RBBKRZOGSA-N 1 0 460.578 2.671 40 70 JFIBRO C[NH+]1CCC(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)CC1 ZINC000216799469 569879363 /nfs/dbraw/zinc/87/93/63/569879363.db2.gz WSKOWUCVXJSFPJ-UHFFFAOYSA-N 1 0 494.455 2.893 40 70 JFIBRO C[NH+]1CCC(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000216798937 569879432 /nfs/dbraw/zinc/87/94/32/569879432.db2.gz LTGOFOVNEBPEOL-UHFFFAOYSA-N 1 0 450.004 2.784 40 70 JFIBRO COc1ccc(S(=O)(=O)N(CC(=O)NC2CC[NH+](C)CC2)Cc2ccccc2)cc1Cl ZINC000216811400 569879472 /nfs/dbraw/zinc/87/94/72/569879472.db2.gz SUWGSVDEHVIVGA-UHFFFAOYSA-N 1 0 466.003 2.750 40 70 JFIBRO CN(Cc1ccccc1)Cc1c(O)c(=O)cc(C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)n1C ZINC000217558724 569880368 /nfs/dbraw/zinc/88/03/68/569880368.db2.gz AZOVDONMMZHDQV-LEWJYISDSA-N 1 0 460.578 2.504 40 70 JFIBRO COC(=O)C[C@@H](c1cccc(O)c1)c1oc(CN2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)cc(=O)c1O ZINC000218106054 569882724 /nfs/dbraw/zinc/88/27/24/569882724.db2.gz YPFGOJCXWLUXKL-CDXJDZJCSA-N 1 0 492.528 2.527 40 70 JFIBRO CC1(C)NC(=[NH2+])NC(=N)N1c1ccc(CCC(=O)Nc2ccc(S(=O)(=O)F)cc2)c(Cl)c1 ZINC000043307459 563169455 /nfs/dbraw/zinc/16/94/55/563169455.db2.gz NKCFSRHDUPWUSZ-UHFFFAOYSA-N 1 0 480.953 2.755 40 70 JFIBRO CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NC3CC[NH+](C)CC3)c(C)c2)cc1 ZINC000216836850 569879678 /nfs/dbraw/zinc/87/96/78/569879678.db2.gz XOJNZTUFCRJLTH-UHFFFAOYSA-N 1 0 461.584 2.784 40 70 JFIBRO C[NH+]1CCC(NC(=O)CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccccc2)CC1 ZINC000216801931 569879409 /nfs/dbraw/zinc/87/94/09/569879409.db2.gz RXDNCHWUGQIGRF-UHFFFAOYSA-N 1 0 480.428 2.850 40 70 JFIBRO COc1ccc(S(=O)(=O)N(CC(=O)NC2CC[NH+](C)CC2)C2CCCCC2)cc1Cl ZINC000216811586 569879492 /nfs/dbraw/zinc/87/94/92/569879492.db2.gz SQHUGNNVZSSSNC-UHFFFAOYSA-N 1 0 458.024 2.882 40 70 JFIBRO COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NC3CC[NH+](C)CC3)c(Cl)c2)cc1 ZINC000216838398 569879698 /nfs/dbraw/zinc/87/96/98/569879698.db2.gz UDLBMHKGWNQNEV-UHFFFAOYSA-N 1 0 467.975 2.739 40 70 JFIBRO C[C@@H](CC(=O)Nc1ccc(S(=O)(=O)F)cc1)c1ccc(N2C(=N)NC(=[NH2+])NC2(C)C)cc1 ZINC000043300334 563169169 /nfs/dbraw/zinc/16/91/69/563169169.db2.gz YZCBVINJGMGRIK-ZDUSSCGKSA-N 1 0 460.535 2.663 40 70 JFIBRO COC(=O)C[C@H](c1cccc(O)c1)c1oc(CN2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)cc(=O)c1O ZINC000218105977 569882685 /nfs/dbraw/zinc/88/26/85/569882685.db2.gz YPFGOJCXWLUXKL-YRISNDGFSA-N 1 0 492.528 2.527 40 70 JFIBRO C[NH+]1CCC(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Br)cc2)CC1 ZINC000216799639 569879434 /nfs/dbraw/zinc/87/94/34/569879434.db2.gz XYLAXGLAXZPDTG-UHFFFAOYSA-N 1 0 472.449 2.983 40 70 JFIBRO COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)NC1CC[NH+](C)CC1)Cc1ccccc1 ZINC000216815359 569879514 /nfs/dbraw/zinc/87/95/14/569879514.db2.gz MWFYACLAHTUMHF-UHFFFAOYSA-N 1 0 466.003 2.750 40 70 JFIBRO CCOc1ccc(N(CC(=O)NC2CC[NH+](C)CC2)S(=O)(=O)c2cc(C)ccc2OC)cc1 ZINC000216813627 569879528 /nfs/dbraw/zinc/87/95/28/569879528.db2.gz IIAYBTUXYAYTNJ-UHFFFAOYSA-N 1 0 475.611 2.808 40 70 JFIBRO C[NH+]1CCC(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)CC1 ZINC000216819167 569879608 /nfs/dbraw/zinc/87/96/08/569879608.db2.gz WOTDNZCGQAQEOJ-FQEVSTJZSA-N 1 0 480.428 2.549 40 70 JFIBRO CC1(C)NC(=[NH2+])NC(=N)N1c1ccc(OCCOc2ccc(S(=O)(=O)F)cc2)c(Cl)c1 ZINC000044201890 563171956 /nfs/dbraw/zinc/17/19/56/563171956.db2.gz MHFIVUKREFWNBG-UHFFFAOYSA-N 1 0 469.926 2.642 40 70 JFIBRO C[NH+]1CCC(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)CC1 ZINC000216799293 569879374 /nfs/dbraw/zinc/87/93/74/569879374.db2.gz WFXQADKIYSCZHR-UHFFFAOYSA-N 1 0 480.428 2.850 40 70 JFIBRO COc1ccc2cnn(CC(=O)N3CCCC4=C[C@H]5C[C@H](C[N@@H+]6CCCC[C@@H]56)[C@H]43)c(=O)c2c1OC ZINC000217955252 569882186 /nfs/dbraw/zinc/88/21/86/569882186.db2.gz WXVGQKSLOIXHMC-PDFGSZSQSA-N 1 0 478.593 2.835 40 70 JFIBRO