smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1CC(CNc2cc([S-])cc(S)c2)C1 ZINC001168397733 965162065 /nfs/dbraw/zinc/16/20/65/965162065.db2.gz FYRBJHCRBBWTLM-UHFFFAOYSA-N -1 2 239.365 2.655 20 0 BFADLM C=C(Nc1cncc(O)c1)c1ccccc1 ZINC001210981954 970090853 /nfs/dbraw/zinc/09/08/53/970090853.db2.gz FOPHXZWDWCIGJC-UHFFFAOYSA-N -1 2 212.252 2.870 20 0 BFADLM [S-]c1cc(S)cc(NC2CCOCC2)c1 ZINC001161866860 964800297 /nfs/dbraw/zinc/80/02/97/964800297.db2.gz JXJYQSSFOMHFOL-UHFFFAOYSA-N -1 2 241.381 2.855 20 0 BFADLM OCc1ccc(-c2cc([S-])cc(S)c2)cn1 ZINC001243469571 985009751 /nfs/dbraw/zinc/00/97/51/985009751.db2.gz BSPWLUFXUFGRRE-UHFFFAOYSA-N -1 2 249.360 2.818 20 0 BFADLM C[C@@]1(F)CCC[N@H+](Cc2cc(O)cc(F)c2)C1 ZINC000296142364 386142124 /nfs/dbraw/zinc/14/21/24/386142124.db2.gz VHXOGABGTXAJRK-CYBMUJFWSA-N -1 2 241.281 2.855 20 0 BFADLM C[C@@]1(F)CCC[N@H+](Cc2ccc(O)c(F)c2)C1 ZINC000894659691 583504335 /nfs/dbraw/zinc/50/43/35/583504335.db2.gz ZUZRKBBSXNILAF-CYBMUJFWSA-N -1 2 241.281 2.855 20 0 BFADLM CC(C)[C@H](CO)Nc1cc([S-])cc(S)c1 ZINC001161744652 964728707 /nfs/dbraw/zinc/72/87/07/964728707.db2.gz IQYIATKGVYYYPN-NSHDSACASA-N -1 2 243.397 2.693 20 0 BFADLM Oc1ccc(F)c(C[NH+]2C3CCC2CC3)c1F ZINC000560443793 384139777 /nfs/dbraw/zinc/13/97/77/384139777.db2.gz HECMEBSAIHWSBW-UHFFFAOYSA-N -1 2 239.265 2.797 20 0 BFADLM C[C@]1(F)CCC[N@H+](Cc2cc(O)cc(F)c2)C1 ZINC000296142370 386142786 /nfs/dbraw/zinc/14/27/86/386142786.db2.gz VHXOGABGTXAJRK-ZDUSSCGKSA-N -1 2 241.281 2.855 20 0 BFADLM C[C@@H]1CC[N@H+](Cc2cc(O)cc(F)c2)C[C@H]1F ZINC001237277577 979860272 /nfs/dbraw/zinc/86/02/72/979860272.db2.gz OLKVRJTVASENOU-NOZJJQNGSA-N -1 2 241.281 2.711 20 0 BFADLM Cc1n[nH]cc1-c1cc([S-])cc(S)c1 ZINC001240520904 981451729 /nfs/dbraw/zinc/45/17/29/981451729.db2.gz DFMLYWKCMLKEQS-UHFFFAOYSA-N -1 2 222.338 2.963 20 0 BFADLM OCc1cncc(-c2cc([S-])cc(S)c2)c1 ZINC001242974022 984343492 /nfs/dbraw/zinc/34/34/92/984343492.db2.gz SXVHSIXTYNPVLQ-UHFFFAOYSA-N -1 2 249.360 2.818 20 0 BFADLM CC(C)[N@H+](C)Cc1c(F)ccc(O)c1F ZINC000294916035 385916770 /nfs/dbraw/zinc/91/67/70/385916770.db2.gz NTTUISBMQCEPME-UHFFFAOYSA-N -1 2 215.243 2.511 20 0 BFADLM CCC1(Nc2cc([S-])cc(S)c2)COC1 ZINC001168325191 964452438 /nfs/dbraw/zinc/45/24/38/964452438.db2.gz IYQGMMCWWMFONP-UHFFFAOYSA-N -1 2 241.381 2.855 20 0 BFADLM CC[C@H]1CC[N@@H+]1Cc1c(F)ccc(O)c1F ZINC000293962584 385775529 /nfs/dbraw/zinc/77/55/29/385775529.db2.gz PZYQDWQDSCIHCK-QMMMGPOBSA-N -1 2 227.254 2.655 20 0 BFADLM Nc1cncc(-c2cc([S-])cc(S)c2)c1 ZINC001242502038 983826596 /nfs/dbraw/zinc/82/65/96/983826596.db2.gz NOMWSVQJWABQJE-UHFFFAOYSA-N -1 2 234.349 2.908 20 0 BFADLM Oc1ccc(F)c(C[NH2+]C/C=C/Cl)c1F ZINC001561037316 991699362 /nfs/dbraw/zinc/69/93/62/991699362.db2.gz DCLAQIXRYYGTLL-DAFODLJHSA-N -1 2 233.645 2.513 20 0 BFADLM Oc1cc(Cl)cc(C[NH+]2CC3(CC3)C2)c1 ZINC000894664352 583502049 /nfs/dbraw/zinc/50/20/49/583502049.db2.gz UIQOZHSLHGAXNF-UHFFFAOYSA-N -1 2 223.703 2.641 20 0 BFADLM [S-]c1cc(S)cc(N[C@H]2CCCOC2)c1 ZINC001169668403 969805646 /nfs/dbraw/zinc/80/56/46/969805646.db2.gz YBTZTSSJZACKGX-QMMMGPOBSA-N -1 2 241.381 2.855 20 0 BFADLM CO[C@@H](C)CNc1cc([S-])cc(S)c1 ZINC001169776877 969839611 /nfs/dbraw/zinc/83/96/11/969839611.db2.gz QJWBGYLHHKZBIW-ZETCQYMHSA-N -1 2 229.370 2.711 20 0 BFADLM Cn1cc(-c2cc([S-])cc(S)c2)cn1 ZINC001240295853 981246352 /nfs/dbraw/zinc/24/63/52/981246352.db2.gz BYGMCSLYZZRVII-UHFFFAOYSA-N -1 2 222.338 2.665 20 0 BFADLM CC1(CC(=O)NC2=[NH+]CCS2)CCCCC1 ZINC000753071238 585252911 /nfs/dbraw/zinc/25/29/11/585252911.db2.gz YUMNQWONLLJZDP-UHFFFAOYSA-N -1 2 240.372 2.566 20 0 BFADLM CC(C)(CCO)Nc1cc([S-])cc(S)c1 ZINC001167741276 960391762 /nfs/dbraw/zinc/39/17/62/960391762.db2.gz BOMLXONXSNVFML-UHFFFAOYSA-N -1 2 243.397 2.837 20 0 BFADLM [S-]c1cc(S)cc(-c2cc[nH]n2)c1 ZINC001245311013 971770379 /nfs/dbraw/zinc/77/03/79/971770379.db2.gz MRSYSUFOPNWQAO-UHFFFAOYSA-N -1 2 208.311 2.654 20 0 BFADLM [S-]c1cc(S)cc(C2=CCOC2)c1 ZINC001239490741 980650961 /nfs/dbraw/zinc/65/09/61/980650961.db2.gz ZJPMZNZOXXTLEV-UHFFFAOYSA-N -1 2 210.323 2.678 20 0 BFADLM Cc1nn(C)cc1-c1cc([S-])cc(S)c1 ZINC001240302939 981268829 /nfs/dbraw/zinc/26/88/29/981268829.db2.gz LNOQPTCCGBWCTM-UHFFFAOYSA-N -1 2 236.365 2.973 20 0 BFADLM Cc1c(-c2cc([S-])cc(S)c2)cnn1C ZINC001240384805 981344541 /nfs/dbraw/zinc/34/45/41/981344541.db2.gz UCVUBTDEPOHRFN-UHFFFAOYSA-N -1 2 236.365 2.973 20 0 BFADLM Cn1cc(-c2cc([S-])cc(S)c2)ccc1=O ZINC001240334101 981305342 /nfs/dbraw/zinc/30/53/42/981305342.db2.gz NSUXYWLHOGRIIJ-UHFFFAOYSA-N -1 2 249.360 2.630 20 0 BFADLM Cn1ccc(-c2cc([S-])cc(S)c2)n1 ZINC001242460493 983778970 /nfs/dbraw/zinc/77/89/70/983778970.db2.gz WRKRKAOGZYZRGT-UHFFFAOYSA-N -1 2 222.338 2.665 20 0 BFADLM C[C@]1(F)CCC[N@H+](Cc2ccc(O)c(F)c2)C1 ZINC000894659692 583504236 /nfs/dbraw/zinc/50/42/36/583504236.db2.gz ZUZRKBBSXNILAF-ZDUSSCGKSA-N -1 2 241.281 2.855 20 0 BFADLM C[C@H]1CC[C@H](CC(=O)Nc2cc[nH+]cc2O)C1 ZINC000133685683 177201294 /nfs/dbraw/zinc/20/12/94/177201294.db2.gz RSAHLLCQJYBVLS-UWVGGRQHSA-N -1 2 234.299 2.552 20 0 BFADLM Oc1ccc(F)c(C[NH2+]C/C=C\Cl)c1F ZINC001561037317 991697524 /nfs/dbraw/zinc/69/75/24/991697524.db2.gz DCLAQIXRYYGTLL-RJRFIUFISA-N -1 2 233.645 2.513 20 0 BFADLM C[N@H+](Cc1c(F)ccc(O)c1F)[C@@H]1CC1(C)C ZINC000353231308 386833027 /nfs/dbraw/zinc/83/30/27/386833027.db2.gz IVEJVIRFQGRLLV-LLVKDONJSA-N -1 2 241.281 2.901 20 0 BFADLM [S-]c1cc(S)cc(-c2cn[nH]c2)c1 ZINC001240242987 981220550 /nfs/dbraw/zinc/22/05/50/981220550.db2.gz MPOQEMORCDRDPZ-UHFFFAOYSA-N -1 2 208.311 2.654 20 0 BFADLM Cc1cc(-c2cc([S-])cc(S)c2)n(C)n1 ZINC001240859478 981898288 /nfs/dbraw/zinc/89/82/88/981898288.db2.gz HWONZVPWFHCTFD-UHFFFAOYSA-N -1 2 236.365 2.973 20 0 BFADLM Cn1ccc(-c2cc([S-])cc(S)c2)cc1=O ZINC001240991834 982078030 /nfs/dbraw/zinc/07/80/30/982078030.db2.gz ZHTQLWQQZOWJRH-UHFFFAOYSA-N -1 2 249.360 2.630 20 0 BFADLM