smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1[nH]c2cc(C(F)(F)F)c(N3CCOCC3)cc2n(CP(=O)([O-])[O-])c1=O ZINC000002004553 132248447 /nfs/dbraw/zinc/24/84/47/132248447.db2.gz WZMQMKNCWDCCMT-UHFFFAOYSA-N -2 3 409.257 0.680 50 0 investigational HCAAHL Cc1c2ccc([O-])c(C)c2oc(=O)c1CC(=O)N[C@@H](CCCNC(N)=O)C(=O)[O-] ZINC000002102576 569281457 /nfs/dbraw/zinc/28/14/57/569281457.db2.gz LUUPOQLDMIDQGP-ZDUSSCGKSA-N -2 3 405.407 0.676 50 0 biogenic HCAAHL Cc1c([O-])ccc2c(C)c(CC(=O)NCC(=O)N[C@H](C(=O)[O-])C(C)C)c(=O)oc12 ZINC000002108895 569283801 /nfs/dbraw/zinc/28/38/01/569283801.db2.gz YGSSCRKUYPZMGM-KRWDZBQOSA-N -2 3 404.419 1.000 50 0 biogenic HCAAHL Nc1nc([O-])c(CC(=O)Nc2ccc(NC(=O)Cc3sc(N)nc3[O-])cc2)s1 ZINC000002181501 569293535 /nfs/dbraw/zinc/29/35/35/569293535.db2.gz SSQHVBSEOPRVSN-UWVGGRQHSA-N -2 3 420.476 0.257 50 0 HCAAHL O=C([O-])c1ccc(C(=O)c2ccc3c(c2)C(=O)N(c2c[nH]c(=O)[n-]c2=O)C3=O)cc1 ZINC000002469581 558776615 /nfs/dbraw/zinc/77/66/15/558776615.db2.gz IYOKSUYOHQYXCA-UHFFFAOYSA-N -2 3 405.322 0.793 50 0 HCAAHL CC(=O)Nc1c([O-])nc(SCC(=O)Nc2ccc(Br)cn2)[n-]c1=O ZINC000002479485 568774171 /nfs/dbraw/zinc/77/41/71/568774171.db2.gz NYNSIZCMNJJWAO-UHFFFAOYSA-N -2 3 414.241 0.033 50 0 HCAAHL CC(=O)Nc1c([O-])nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)[n-]c1=O ZINC000002746461 557377529 /nfs/dbraw/zinc/37/75/29/557377529.db2.gz YIGHYNJEOLCAOX-UHFFFAOYSA-N -2 3 402.354 0.894 50 0 HCAAHL N[C@@H](Cc1ccccc1)C(=O)N1CCC(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])CC1 ZINC000004083870 568939523 /nfs/dbraw/zinc/93/95/23/568939523.db2.gz TUXSMUAPRSHYDK-HOTGVXAUSA-N -2 3 405.451 0.229 50 0 biogenic HCAAHL COc1ccccc1C(=O)[N-]C(=O)COC(=O)Cn1[n-]c(=O)c2ccccc2c1=O ZINC000004278206 560605412 /nfs/dbraw/zinc/60/54/12/560605412.db2.gz FUUJPGOLPHSXSN-UHFFFAOYSA-N -2 3 411.370 0.611 50 0 HCAAHL Cc1c2ccc([O-])c(C)c2oc(=O)c1CC(=O)N[C@H](CCCNC(N)=O)C(=O)[O-] ZINC000011865459 559263801 /nfs/dbraw/zinc/26/38/01/559263801.db2.gz LUUPOQLDMIDQGP-CYBMUJFWSA-N -2 3 405.407 0.676 50 0 HCAAHL Nc1[nH]c(=O)[n-]c(=O)c1-c1c(-c2ccc(C(F)(F)F)cc2)nc2[nH]c(=O)[nH]c([O-])c1-2 ZINC000012374674 558391354 /nfs/dbraw/zinc/39/13/54/558391354.db2.gz DXAMMCMSCYAVRX-UHFFFAOYSA-N -2 3 420.307 0.856 50 0 HCAAHL COc1ccc([N-]S(=O)(=O)c2ccc(C(=O)NN3CC(=O)[N-]C3=O)cc2)cc1 ZINC000012584857 568866038 /nfs/dbraw/zinc/86/60/38/568866038.db2.gz YMXZDMAKSPTRKF-UHFFFAOYSA-N -2 3 404.404 0.693 50 0 HCAAHL Nc1nc([O-])c(CC(=O)Nc2ccccc2NC(=O)Cc2sc(N)nc2[O-])s1 ZINC000013898110 558600784 /nfs/dbraw/zinc/60/07/84/558600784.db2.gz JLWXAROJPFBYRJ-AOOOYVTPSA-N -2 3 420.476 0.257 50 0 HCAAHL Nc1nc([O-])c(CC(=O)Nc2ccc(NC(=O)Cc3sc(N)nc3[O-])cc2)s1 ZINC000015162355 558726403 /nfs/dbraw/zinc/72/64/03/558726403.db2.gz SSQHVBSEOPRVSN-AOOOYVTPSA-N -2 3 420.476 0.257 50 0 HCAAHL CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccc(I)cc3)c(=O)c1-2 ZINC000018089120 560774355 /nfs/dbraw/zinc/77/43/55/560774355.db2.gz CIYXNOYWHGJWHO-ZJUUUORDSA-N -2 3 413.171 0.672 50 0 HCAAHL COCCOc1cc([N-]S(=O)(=O)c2c[nH]c(=O)[nH]c2=O)c(C(=O)[O-])cc1OC ZINC000032809635 524040751 /nfs/dbraw/zinc/04/07/51/524040751.db2.gz GFUCMSAPLBZSCO-UHFFFAOYSA-N -2 3 415.380 0.008 50 0 HCAAHL O=C(NCc1ccccc1)c1ccccc1[N-]S(=O)(=O)c1c[nH]c(=O)[n-]c1=O ZINC000033330730 568514064 /nfs/dbraw/zinc/51/40/64/568514064.db2.gz CROIBOMQJZQXMQ-UHFFFAOYSA-N -2 3 400.416 0.794 50 0 HCAAHL O=C(NCCc1ccccc1)c1ccccc1[N-]S(=O)(=O)c1c[nH]c(=O)[n-]c1=O ZINC000033330736 559061906 /nfs/dbraw/zinc/06/19/06/559061906.db2.gz PXZFUDUAVVFRGO-UHFFFAOYSA-N -2 3 414.443 0.837 50 0 HCAAHL Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)[N-]c1ccccc1C(=O)NC[C@@H]1CCCO1 ZINC000033330791 559061887 /nfs/dbraw/zinc/06/18/87/559061887.db2.gz YTEAZDUPVFBRDV-NSHDSACASA-N -2 3 408.436 0.081 50 0 HCAAHL Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)[N-]c1ccccc1C(=O)NC[C@H]1CCCO1 ZINC000033330793 559061889 /nfs/dbraw/zinc/06/18/89/559061889.db2.gz YTEAZDUPVFBRDV-LLVKDONJSA-N -2 3 408.436 0.081 50 0 HCAAHL Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)[N-]c1ccccc1C(=O)NCc1ccco1 ZINC000033330801 559061891 /nfs/dbraw/zinc/06/18/91/559061891.db2.gz RTEHFGNMWBPSOD-UHFFFAOYSA-N -2 3 404.404 0.695 50 0 HCAAHL Cc1[nH]c(=O)[n-]c(=O)c1S(=O)(=O)[N-]c1ccccc1C(=O)NCc1cccnc1 ZINC000033330803 559061883 /nfs/dbraw/zinc/06/18/83/559061883.db2.gz KUMMQDZJBRGVMT-UHFFFAOYSA-N -2 3 415.431 0.497 50 0 HCAAHL Nc1nc([O-])c(CC(=O)Nc2ccccc2NC(=O)Cc2sc(N)nc2[O-])s1 ZINC000033879298 559287505 /nfs/dbraw/zinc/28/75/05/559287505.db2.gz JLWXAROJPFBYRJ-UWVGGRQHSA-N -2 3 420.476 0.257 50 0 HCAAHL O=C([O-])Cn1cc([C@@H](C(=O)[O-])N2CCN(CCOCCO)CC2)c2ccc(F)cc21 ZINC000036354858 569148133 /nfs/dbraw/zinc/14/81/33/569148133.db2.gz WOZDLQSYJPGZJY-IBGZPJMESA-N -2 3 423.441 0.617 50 0 HCAAHL O=C([O-])Cn1cc([C@H](C(=O)[O-])N2CCN(CCOCCO)CC2)c2ccc(F)cc21 ZINC000036354859 569148139 /nfs/dbraw/zinc/14/81/39/569148139.db2.gz WOZDLQSYJPGZJY-LJQANCHMSA-N -2 3 423.441 0.617 50 0 HCAAHL O=C([O-])Cn1cc([C@@H](C(=O)[O-])N2CCN(CCOCCO)CC2)c2ccccc21 ZINC000036359128 569150596 /nfs/dbraw/zinc/15/05/96/569150596.db2.gz ZMLAIETVUUZKIF-IBGZPJMESA-N -2 3 405.451 0.478 50 0 HCAAHL O=C([O-])Cn1cc([C@H](C(=O)[O-])N2CCN(CCOCCO)CC2)c2ccccc21 ZINC000036359129 569150497 /nfs/dbraw/zinc/15/04/97/569150497.db2.gz ZMLAIETVUUZKIF-LJQANCHMSA-N -2 3 405.451 0.478 50 0 HCAAHL CN(C)C(=O)CN1CCN([C@H](C(=O)[O-])c2c3ccccc3n(C)c2C(=O)[O-])CC1 ZINC000036365387 569152179 /nfs/dbraw/zinc/15/21/79/569152179.db2.gz ZEGCERDRWAPFAY-SFHVURJKSA-N -2 3 402.451 0.708 50 0 HCAAHL CN(C)C(=O)CN1CCN([C@@H](C(=O)[O-])c2c3ccccc3n(C)c2C(=O)[O-])CC1 ZINC000036365389 569152195 /nfs/dbraw/zinc/15/21/95/569152195.db2.gz ZEGCERDRWAPFAY-GOSISDBHSA-N -2 3 402.451 0.708 50 0 HCAAHL COc1ccc([N-]S(C)(=O)=O)c([N-]S(=O)(=O)c2cc(C(=O)[O-])n(C)c2)c1 ZINC000040146642 571196427 /nfs/dbraw/zinc/19/64/27/571196427.db2.gz ULCWRTSSFTXKMM-UHFFFAOYSA-N -3 3 403.438 0.904 50 0 HCAAHL O=C([O-])[C@@H](CC(=O)Nc1ccccc1[O-])CN1CCN(CC(=O)N2CCCC2)CC1 ZINC000072406145 558985843 /nfs/dbraw/zinc/98/58/43/558985843.db2.gz LRITTWKRUHKFKL-INIZCTEOSA-N -2 3 418.494 0.662 50 0 HCAAHL O=C([O-])[C@H](CC(=O)Nc1ccccc1[O-])CN1CCN(CC(=O)N2CCCC2)CC1 ZINC000072406146 558985649 /nfs/dbraw/zinc/98/56/49/558985649.db2.gz LRITTWKRUHKFKL-MRXNPFEDSA-N -2 3 418.494 0.662 50 0 HCAAHL NS(=O)(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2cccc(-c3nn[n-]n3)c2)c1 ZINC000095447978 568612362 /nfs/dbraw/zinc/61/23/62/568612362.db2.gz QPAGINSHDVEIOQ-UHFFFAOYSA-N -2 3 414.856 0.968 50 0 HCAAHL NS(=O)(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2cccc(-c3nnn[n-]3)c2)c1 ZINC000095447978 568612359 /nfs/dbraw/zinc/61/23/59/568612359.db2.gz QPAGINSHDVEIOQ-UHFFFAOYSA-N -2 3 414.856 0.968 50 0 HCAAHL CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccc(I)cc3)c(=O)c1-2 ZINC000095483617 568635095 /nfs/dbraw/zinc/63/50/95/568635095.db2.gz CIYXNOYWHGJWHO-VHSXEESVSA-N -2 3 413.171 0.672 50 0 HCAAHL CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccc(I)cc3)c(=O)c1-2 ZINC000095483618 568635045 /nfs/dbraw/zinc/63/50/45/568635045.db2.gz CIYXNOYWHGJWHO-UWVGGRQHSA-N -2 3 413.171 0.672 50 0 HCAAHL CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccc(I)cc3)c(=O)c1-2 ZINC000095483619 568635052 /nfs/dbraw/zinc/63/50/52/568635052.db2.gz CIYXNOYWHGJWHO-NXEZZACHSA-N -2 3 413.171 0.672 50 0 HCAAHL CSCC[C@H](N)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])CC1 ZINC000247962397 559257099 /nfs/dbraw/zinc/25/70/99/559257099.db2.gz FVZPLBMAHYMGFP-XUXIUFHCSA-N -2 3 417.528 0.424 50 0 HCAAHL CSCC[C@H](N)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])CC1 ZINC000248080320 559261928 /nfs/dbraw/zinc/26/19/28/559261928.db2.gz OXLCLEIXRVPBAI-CYDGBPFRSA-N -2 3 403.501 0.034 50 0 biogenic HCAAHL Cc1c(C)[n+]([O-])c([C@H](c2ccc(F)c(F)c2)c2c([O-])[nH]c(=O)[n-]c2=O)n1CCO ZINC000524732435 569212568 /nfs/dbraw/zinc/21/25/68/569212568.db2.gz CXKKHUUSSLLGTQ-CYBMUJFWSA-N -2 3 408.361 0.123 50 0 HCAAHL Cc1c(C)[n+]([O-])c([C@@H](c2ccc(F)c(F)c2)c2c([O-])[nH]c(=O)[n-]c2=O)n1CCO ZINC000524732436 569212542 /nfs/dbraw/zinc/21/25/42/569212542.db2.gz CXKKHUUSSLLGTQ-ZDUSSCGKSA-N -2 3 408.361 0.123 50 0 HCAAHL Cc1c(C)[n+]([O-])c([C@H](c2ccc([O-])c(Cl)c2)c2c([O-])[nH]c(=O)[nH]c2=O)n1CCO ZINC000524733630 569213792 /nfs/dbraw/zinc/21/37/92/569213792.db2.gz XEVFBVRRJUGJGB-CYBMUJFWSA-N -2 3 422.825 0.204 50 0 HCAAHL Cc1c(C)[n+]([O-])c([C@@H](c2ccc([O-])c(Cl)c2)c2c([O-])[nH]c(=O)[nH]c2=O)n1CCO ZINC000524733631 569213821 /nfs/dbraw/zinc/21/38/21/569213821.db2.gz XEVFBVRRJUGJGB-ZDUSSCGKSA-N -2 3 422.825 0.204 50 0 HCAAHL