smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(CC)[C@@H](C)C[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000162787018 551612655 /nfs/dbraw/zinc/61/26/55/551612655.db2.gz TYIIMLZDBILWOH-JTQLQIEISA-N -1 3 383.392 2.622 10 5 GFBEHM CN(C)C[C@H]([N-]S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1 ZINC000029964641 654581042 /nfs/dbraw/zinc/58/10/42/654581042.db2.gz GNYSOAHPZZGUJW-AWEZNQCLSA-N -1 3 383.857 2.829 10 5 GFBEHM O=[N+]([O-])c1ccc(Br)c(S(=O)(=O)[N-][C@@H]2COc3ccccc32)c1 ZINC000173078678 655162672 /nfs/dbraw/zinc/16/26/72/655162672.db2.gz KOBPHYOIDKQTPJ-GFCCVEGCSA-N -1 3 399.222 2.769 10 5 GFBEHM CC(C)(C)OC(=O)N1CCC([S@@](=O)c2nc3ccc([N+](=O)[O-])cc3[n-]2)CC1 ZINC000095083669 208152602 /nfs/dbraw/zinc/15/26/02/208152602.db2.gz QYAJPIUDXGWQBG-MHZLTWQESA-N -1 3 394.453 2.978 10 5 GFBEHM CC(C)(C)OC(=O)N1CCC([S@@](=O)c2nc3cc([N+](=O)[O-])ccc3[n-]2)CC1 ZINC000095083669 208152604 /nfs/dbraw/zinc/15/26/04/208152604.db2.gz QYAJPIUDXGWQBG-MHZLTWQESA-N -1 3 394.453 2.978 10 5 GFBEHM CC(C)(C)OC(=O)N1CC[C@H]([S@@](=O)c2nc3ccc([N+](=O)[O-])cc3[n-]2)C1 ZINC000095083212 208152454 /nfs/dbraw/zinc/15/24/54/208152454.db2.gz CQCRGDDDPCQXBZ-LJZMDLFKSA-N -1 3 380.426 2.588 10 5 GFBEHM CC(C)(C)OC(=O)N1CC[C@H]([S@@](=O)c2nc3cc([N+](=O)[O-])ccc3[n-]2)C1 ZINC000095083212 208152460 /nfs/dbraw/zinc/15/24/60/208152460.db2.gz CQCRGDDDPCQXBZ-LJZMDLFKSA-N -1 3 380.426 2.588 10 5 GFBEHM CC(C)(C)OC(=O)N1CC[C@@H]([S@@](=O)c2nc3ccc([N+](=O)[O-])cc3[n-]2)C1 ZINC000095083429 211218083 /nfs/dbraw/zinc/21/80/83/211218083.db2.gz CQCRGDDDPCQXBZ-QYOLQKOISA-N -1 3 380.426 2.588 10 5 GFBEHM CC(C)(C)OC(=O)N1CC[C@@H]([S@@](=O)c2nc3cc([N+](=O)[O-])ccc3[n-]2)C1 ZINC000095083429 211218087 /nfs/dbraw/zinc/21/80/87/211218087.db2.gz CQCRGDDDPCQXBZ-QYOLQKOISA-N -1 3 380.426 2.588 10 5 GFBEHM CN(C)C[C@@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccccc1 ZINC000055989641 551175370 /nfs/dbraw/zinc/17/53/70/551175370.db2.gz PLVWSEMEVMOBQM-OAHLLOKOSA-N -1 3 383.857 2.829 10 5 GFBEHM CC(C)(C)OC(=O)N1CCC[C@@H]1C[S@@](=O)c1nc2ccc([N+](=O)[O-])cc2[n-]1 ZINC000095086093 211218379 /nfs/dbraw/zinc/21/83/79/211218379.db2.gz QDKLSSIHFNUYCJ-MUDIAHQHSA-N -1 3 394.453 2.978 10 5 GFBEHM CC(C)(C)OC(=O)N1CCC[C@@H]1C[S@@](=O)c1nc2cc([N+](=O)[O-])ccc2[n-]1 ZINC000095086093 211218383 /nfs/dbraw/zinc/21/83/83/211218383.db2.gz QDKLSSIHFNUYCJ-MUDIAHQHSA-N -1 3 394.453 2.978 10 5 GFBEHM CN(C)C[C@H]([N-]S(=O)(=O)c1cc(Cl)ccc1[N+](=O)[O-])c1ccccc1 ZINC000101569603 655044410 /nfs/dbraw/zinc/04/44/10/655044410.db2.gz NNNOOMYIPCZZSG-AWEZNQCLSA-N -1 3 383.857 2.829 10 5 GFBEHM CN(C)C[C@@H]([N-]S(=O)(=O)c1cc(Cl)ccc1[N+](=O)[O-])c1ccccc1 ZINC000101569605 655044362 /nfs/dbraw/zinc/04/43/62/655044362.db2.gz NNNOOMYIPCZZSG-CQSZACIVSA-N -1 3 383.857 2.829 10 5 GFBEHM CC(C)(C)OC(=O)N1CC[C@@H]([S@](=O)c2nc3ccc([N+](=O)[O-])cc3[n-]2)C1 ZINC000095083430 222328516 /nfs/dbraw/zinc/32/85/16/222328516.db2.gz CQCRGDDDPCQXBZ-RPHGYIDUSA-N -1 3 380.426 2.588 10 5 GFBEHM CC(C)(C)OC(=O)N1CC[C@@H]([S@](=O)c2nc3cc([N+](=O)[O-])ccc3[n-]2)C1 ZINC000095083430 222328519 /nfs/dbraw/zinc/32/85/19/222328519.db2.gz CQCRGDDDPCQXBZ-RPHGYIDUSA-N -1 3 380.426 2.588 10 5 GFBEHM CC(C)(C)OC(=O)N1CC[C@@H](C[S@](=O)c2nc3ccc([N+](=O)[O-])cc3[n-]2)C1 ZINC000095084380 222330759 /nfs/dbraw/zinc/33/07/59/222330759.db2.gz AUCORXCJCNKKER-DQQVXTMASA-N -1 3 394.453 2.836 10 5 GFBEHM CC(C)(C)OC(=O)N1CC[C@@H](C[S@](=O)c2nc3cc([N+](=O)[O-])ccc3[n-]2)C1 ZINC000095084380 222330763 /nfs/dbraw/zinc/33/07/63/222330763.db2.gz AUCORXCJCNKKER-DQQVXTMASA-N -1 3 394.453 2.836 10 5 GFBEHM CN(C)C[C@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccccc1 ZINC000055989640 551175349 /nfs/dbraw/zinc/17/53/49/551175349.db2.gz PLVWSEMEVMOBQM-HNNXBMFYSA-N -1 3 383.857 2.829 10 5 GFBEHM CN(C)C[C@@H]([N-]S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1 ZINC000029964639 654581067 /nfs/dbraw/zinc/58/10/67/654581067.db2.gz GNYSOAHPZZGUJW-CQSZACIVSA-N -1 3 383.857 2.829 10 5 GFBEHM C[C@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])s1)c1cccc(-n2ccnc2)c1 ZINC000173963862 552095761 /nfs/dbraw/zinc/09/57/61/552095761.db2.gz FSKJXWSTWILNJS-NSHDSACASA-N -1 3 378.435 2.882 10 5 GFBEHM C[C@@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])s1)c1cccc(-n2ccnc2)c1 ZINC000173963874 552095955 /nfs/dbraw/zinc/09/59/55/552095955.db2.gz FSKJXWSTWILNJS-LLVKDONJSA-N -1 3 378.435 2.882 10 5 GFBEHM O=c1[n-][nH]c(=O)c2c1cc1ccc3c(c1c2-c1ccc2c(c1)OCO2)OCO3 ZINC000028114219 207335127 /nfs/dbraw/zinc/33/51/27/207335127.db2.gz PXSPEYYAEFFUMN-UHFFFAOYSA-N -1 3 376.324 2.906 10 5 GFBEHM CC(C)(C)OC(=O)N1CCC[C@H]1C[S@@](=O)c1nc2ccc([N+](=O)[O-])cc2[n-]1 ZINC000095086094 208156350 /nfs/dbraw/zinc/15/63/50/208156350.db2.gz QDKLSSIHFNUYCJ-JWNZJDHWSA-N -1 3 394.453 2.978 10 5 GFBEHM CC(C)(C)OC(=O)N1CCC[C@H]1C[S@@](=O)c1nc2cc([N+](=O)[O-])ccc2[n-]1 ZINC000095086094 208156358 /nfs/dbraw/zinc/15/63/58/208156358.db2.gz QDKLSSIHFNUYCJ-JWNZJDHWSA-N -1 3 394.453 2.978 10 5 GFBEHM O=C1CN(c2nc(-c3ccc([N+](=O)[O-])cc3Br)cs2)C(=O)[N-]1 ZINC000033875044 527006727 /nfs/dbraw/zinc/00/67/27/527006727.db2.gz VNWYXQHZACIPIZ-UHFFFAOYSA-N -1 3 383.183 2.537 10 5 GFBEHM CC(C)(C)OC(=O)N1CCC([S@](=O)c2nc3ccc([N+](=O)[O-])cc3[n-]2)CC1 ZINC000095083670 211219150 /nfs/dbraw/zinc/21/91/50/211219150.db2.gz QYAJPIUDXGWQBG-HHHXNRCGSA-N -1 3 394.453 2.978 10 5 GFBEHM CC(C)(C)OC(=O)N1CCC([S@](=O)c2nc3cc([N+](=O)[O-])ccc3[n-]2)CC1 ZINC000095083670 211219154 /nfs/dbraw/zinc/21/91/54/211219154.db2.gz QYAJPIUDXGWQBG-HHHXNRCGSA-N -1 3 394.453 2.978 10 5 GFBEHM CC(C)(C)OC(=O)N1CCC[C@H]1C[S@](=O)c1nc2cc([N+](=O)[O-])ccc2[n-]1 ZINC000095086096 211218799 /nfs/dbraw/zinc/21/87/99/211218799.db2.gz QDKLSSIHFNUYCJ-BIXPNRAVSA-N -1 3 394.453 2.978 10 5 GFBEHM CC(C)(C)OC(=O)N1CCC[C@H]1C[S@](=O)c1nc2ccc([N+](=O)[O-])cc2[n-]1 ZINC000095086096 211218797 /nfs/dbraw/zinc/21/87/97/211218797.db2.gz QDKLSSIHFNUYCJ-BIXPNRAVSA-N -1 3 394.453 2.978 10 5 GFBEHM CC(C)(C)OC(=O)N1CC[C@H]([S@](=O)c2nc3ccc([N+](=O)[O-])cc3[n-]2)C1 ZINC000095083213 211218533 /nfs/dbraw/zinc/21/85/33/211218533.db2.gz CQCRGDDDPCQXBZ-KPHLJTLVSA-N -1 3 380.426 2.588 10 5 GFBEHM CC(C)(C)OC(=O)N1CC[C@H]([S@](=O)c2nc3cc([N+](=O)[O-])ccc3[n-]2)C1 ZINC000095083213 211218536 /nfs/dbraw/zinc/21/85/36/211218536.db2.gz CQCRGDDDPCQXBZ-KPHLJTLVSA-N -1 3 380.426 2.588 10 5 GFBEHM CC(C)(C)OC(=O)N1CCC[C@H]([S@](=O)c2nc3ccc([N+](=O)[O-])cc3[n-]2)C1 ZINC000095084956 211218130 /nfs/dbraw/zinc/21/81/30/211218130.db2.gz OONWSPOIRURZSV-BIXPNRAVSA-N -1 3 394.453 2.978 10 5 GFBEHM CC(C)(C)OC(=O)N1CCC[C@H]([S@](=O)c2nc3cc([N+](=O)[O-])ccc3[n-]2)C1 ZINC000095084956 211218134 /nfs/dbraw/zinc/21/81/34/211218134.db2.gz OONWSPOIRURZSV-BIXPNRAVSA-N -1 3 394.453 2.978 10 5 GFBEHM CC(C)(C)OC(=O)N1CCC[C@@H]([S@](=O)c2nc3ccc([N+](=O)[O-])cc3[n-]2)C1 ZINC000095084957 222330786 /nfs/dbraw/zinc/33/07/86/222330786.db2.gz OONWSPOIRURZSV-KHXSAUHESA-N -1 3 394.453 2.978 10 5 GFBEHM CC(C)(C)OC(=O)N1CCC[C@@H]([S@](=O)c2nc3cc([N+](=O)[O-])ccc3[n-]2)C1 ZINC000095084957 222330788 /nfs/dbraw/zinc/33/07/88/222330788.db2.gz OONWSPOIRURZSV-KHXSAUHESA-N -1 3 394.453 2.978 10 5 GFBEHM CC(C)(C)OC(=O)N1CCC[C@@H]1C[S@](=O)c1nc2ccc([N+](=O)[O-])cc2[n-]1 ZINC000095086095 222330863 /nfs/dbraw/zinc/33/08/63/222330863.db2.gz QDKLSSIHFNUYCJ-KHXSAUHESA-N -1 3 394.453 2.978 10 5 GFBEHM CC(C)(C)OC(=O)N1CCC[C@@H]1C[S@](=O)c1nc2cc([N+](=O)[O-])ccc2[n-]1 ZINC000095086095 222330866 /nfs/dbraw/zinc/33/08/66/222330866.db2.gz QDKLSSIHFNUYCJ-KHXSAUHESA-N -1 3 394.453 2.978 10 5 GFBEHM O=[N+]([O-])c1ccc(Br)c(S(=O)(=O)[N-][C@H]2COc3ccccc32)c1 ZINC000173078685 655162666 /nfs/dbraw/zinc/16/26/66/655162666.db2.gz KOBPHYOIDKQTPJ-LBPRGKRZSA-N -1 3 399.222 2.769 10 5 GFBEHM CC(C)(C)OC(=O)N1CC[C@H](C[S@](=O)c2nc3ccc([N+](=O)[O-])cc3[n-]2)C1 ZINC000095084379 222330044 /nfs/dbraw/zinc/33/00/44/222330044.db2.gz AUCORXCJCNKKER-YBOJIHHZSA-N -1 3 394.453 2.836 10 5 GFBEHM CC(C)(C)OC(=O)N1CC[C@H](C[S@](=O)c2nc3cc([N+](=O)[O-])ccc3[n-]2)C1 ZINC000095084379 222330048 /nfs/dbraw/zinc/33/00/48/222330048.db2.gz AUCORXCJCNKKER-YBOJIHHZSA-N -1 3 394.453 2.836 10 5 GFBEHM