smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CS(=O)(=O)Nc1ccc([O-])c(C(=O)NCCS(=O)(=O)N2CCSCC2)c1 ZINC000730591455 1069765911 /nfs/dbraw/zinc/76/59/11/1069765911.db2.gz LFOFPXGMMWCDOK-UHFFFAOYSA-N -1 3 423.538 -0.128 20 10 HBCDHM CC(=O)N1CCN(C(=O)CCNC(=O)c2cc(NS(C)(=O)=O)ccc2[O-])CC1 ZINC000730841923 1069771849 /nfs/dbraw/zinc/77/18/49/1069771849.db2.gz ROTPRUPKHWCXGB-UHFFFAOYSA-N -1 3 412.468 -0.426 20 10 HBCDHM COC(=O)CN(CC(=O)c1c(N)n(C)c(=O)n(C)c1=O)Cc1cc(Cl)ccc1[O-] ZINC000731844670 1069802646 /nfs/dbraw/zinc/80/26/46/1069802646.db2.gz HSVGYFUKCANYDZ-UHFFFAOYSA-N -1 3 424.841 -0.117 20 10 HBCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)NCCNS(=O)(=O)c2cccnc2)c1 ZINC000746300338 1070103353 /nfs/dbraw/zinc/10/33/53/1070103353.db2.gz DHFUZTPOFLEKDO-UHFFFAOYSA-N -1 3 414.465 -0.133 20 10 HBCDHM C[C@H](NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-])C(=O)N1CCS(=O)(=O)CC1 ZINC000764137882 1068982172 /nfs/dbraw/zinc/98/21/72/1068982172.db2.gz OKGMIVMXVXIKSH-JTQLQIEISA-N -1 3 419.481 -0.861 20 10 HBCDHM C[C@@H](NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-])C(=O)N1CCS(=O)(=O)CC1 ZINC000764137884 1068981932 /nfs/dbraw/zinc/98/19/32/1068981932.db2.gz OKGMIVMXVXIKSH-SNVBAGLBSA-N -1 3 419.481 -0.861 20 10 HBCDHM COC(=O)CN(CCN1CCOCC1)C(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000769793802 1070233299 /nfs/dbraw/zinc/23/32/99/1070233299.db2.gz VNYCEJRXJDVXOS-UHFFFAOYSA-N -1 3 415.468 -0.289 20 10 HBCDHM Cn1ccnc(N2CCN(C(=O)c3cc(NS(C)(=O)=O)ccc3[O-])CC2)c1=O ZINC000769934322 1070239389 /nfs/dbraw/zinc/23/93/89/1070239389.db2.gz RSUVBDHHJROQIE-UHFFFAOYSA-N -1 3 407.452 -0.180 20 10 HBCDHM CN(C)CCN(C(=O)c1cc(NS(C)(=O)=O)ccc1[O-])[C@@H]1CCS(=O)(=O)C1 ZINC000769953545 1070238807 /nfs/dbraw/zinc/23/88/07/1070238807.db2.gz LTGDRNIZSYQKAL-CYBMUJFWSA-N -1 3 419.525 -0.045 20 10 HBCDHM CN(C)CCN(C(=O)c1cc(NS(C)(=O)=O)ccc1[O-])[C@H]1CCS(=O)(=O)C1 ZINC000769953548 1070238707 /nfs/dbraw/zinc/23/87/07/1070238707.db2.gz LTGDRNIZSYQKAL-ZDUSSCGKSA-N -1 3 419.525 -0.045 20 10 HBCDHM COc1c([O-])c(CN[C@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)ccc1[N+](=O)[O-] ZINC000775010970 1071548346 /nfs/dbraw/zinc/54/83/46/1071548346.db2.gz HWVBCFDTZONYND-GXTWGEPZSA-N -1 3 401.441 -0.104 20 10 HBCDHM COc1c([O-])c(CN[C@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)ccc1[N+](=O)[O-] ZINC000775010971 1071548436 /nfs/dbraw/zinc/54/84/36/1071548436.db2.gz HWVBCFDTZONYND-JSGCOSHPSA-N -1 3 401.441 -0.104 20 10 HBCDHM COc1c([O-])c(CN[C@@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)ccc1[N+](=O)[O-] ZINC000775010972 1071548485 /nfs/dbraw/zinc/54/84/85/1071548485.db2.gz HWVBCFDTZONYND-OCCSQVGLSA-N -1 3 401.441 -0.104 20 10 HBCDHM COc1c([O-])c(CN[C@@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)ccc1[N+](=O)[O-] ZINC000775011265 1071548450 /nfs/dbraw/zinc/54/84/50/1071548450.db2.gz HWVBCFDTZONYND-TZMCWYRMSA-N -1 3 401.441 -0.104 20 10 HBCDHM O=C(c1cccc(O)c1[O-])N1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1 ZINC000776628138 1071817389 /nfs/dbraw/zinc/81/73/89/1071817389.db2.gz NCJROJVUIGTLHS-LLVKDONJSA-N -1 3 404.466 -0.628 20 10 HBCDHM O=C(c1cccc(O)c1[O-])N1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1 ZINC000776628139 1071817430 /nfs/dbraw/zinc/81/74/30/1071817430.db2.gz NCJROJVUIGTLHS-NSHDSACASA-N -1 3 404.466 -0.628 20 10 HBCDHM CCOC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000787662554 1070379549 /nfs/dbraw/zinc/37/95/49/1070379549.db2.gz PJVIMQVKQVFWBX-NXEZZACHSA-N -1 3 401.441 -0.050 20 10 HBCDHM CCOC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000787662556 1070379606 /nfs/dbraw/zinc/37/96/06/1070379606.db2.gz PJVIMQVKQVFWBX-UWVGGRQHSA-N -1 3 401.441 -0.050 20 10 HBCDHM CCOC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000787662560 1070379845 /nfs/dbraw/zinc/37/98/45/1070379845.db2.gz PJVIMQVKQVFWBX-VHSXEESVSA-N -1 3 401.441 -0.050 20 10 HBCDHM CCOC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000787662562 1070379377 /nfs/dbraw/zinc/37/93/77/1070379377.db2.gz PJVIMQVKQVFWBX-ZJUUUORDSA-N -1 3 401.441 -0.050 20 10 HBCDHM CN(C)S(=O)(=O)N1CCC[C@@H](NC(=O)c2cc(NS(C)(=O)=O)ccc2[O-])C1 ZINC000805485310 1070851300 /nfs/dbraw/zinc/85/13/00/1070851300.db2.gz JLOLXBGCUINYMC-GFCCVEGCSA-N -1 3 420.513 -0.236 20 10 HBCDHM CN(C)S(=O)(=O)N1CCCN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])CC1 ZINC000812354930 1070827587 /nfs/dbraw/zinc/82/75/87/1070827587.db2.gz OUMMOTAUFKPROX-UHFFFAOYSA-N -1 3 420.513 -0.282 20 10 HBCDHM CC(C)NS(=O)(=O)N1CCN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])CC1 ZINC000857534623 1071847340 /nfs/dbraw/zinc/84/73/40/1071847340.db2.gz TUZULFGHRBXIKR-UHFFFAOYSA-N -1 3 420.513 -0.236 20 10 HBCDHM COCCNC(=O)CN1CCN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])CC1 ZINC000919810001 1072012095 /nfs/dbraw/zinc/01/20/95/1072012095.db2.gz XXNBSJCCQYQMAP-UHFFFAOYSA-N -1 3 414.484 -0.716 20 10 HBCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)NCc2ccc(C(=O)NCC(N)=O)cc2)c1 ZINC000919814916 1072010660 /nfs/dbraw/zinc/01/06/60/1072010660.db2.gz VWRVDJSTWUZRIH-UHFFFAOYSA-N -1 3 420.447 -0.091 20 10 HBCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CCN(C(=O)C(=O)N3CCCC3)CC2)c1 ZINC000919816062 1072010721 /nfs/dbraw/zinc/01/07/21/1072010721.db2.gz ZHKJPOHXALEGAK-UHFFFAOYSA-N -1 3 424.479 -0.330 20 10 HBCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)NCCN2CCN(S(C)(=O)=O)CC2)c1 ZINC000921203459 1072056017 /nfs/dbraw/zinc/05/60/17/1072056017.db2.gz AUQGKLODLKBGIU-UHFFFAOYSA-N -1 3 420.513 -0.929 20 10 HBCDHM O=C(c1cccc(O)c1[O-])N1C[C@H]2[C@@H](C1)S(=O)(=O)CC[C@@H]2C(=O)N1CCOCC1 ZINC001148214807 1071136881 /nfs/dbraw/zinc/13/68/81/1071136881.db2.gz YFTWBMVSEJQOGQ-JGGQBBKZSA-N -1 3 424.475 -0.168 20 10 HBCDHM O=C(c1cccc(O)c1[O-])N1C[C@H]2[C@@H](C1)S(=O)(=O)CC[C@H]2C(=O)N1CCOCC1 ZINC001148214808 1071136718 /nfs/dbraw/zinc/13/67/18/1071136718.db2.gz YFTWBMVSEJQOGQ-XNRPHZJLSA-N -1 3 424.475 -0.168 20 10 HBCDHM CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1cccc(O)c1[O-])C(=O)NCC(N)=O ZINC001148218803 1071136803 /nfs/dbraw/zinc/13/68/03/1071136803.db2.gz LPVVYWLOAJDGAG-KBPBESRZSA-N -1 3 420.466 -0.165 20 10 HBCDHM CS(=O)(=O)N(CC[NH3+])C(=O)[C@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185542448 1071518767 /nfs/dbraw/zinc/51/87/67/1071518767.db2.gz SSFJZELOEANZHP-LURJTMIESA-N -1 3 412.376 -0.673 20 10 HBCDHM CS(=O)(=O)N(CC[NH3+])C(=O)[C@@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185542449 1071519200 /nfs/dbraw/zinc/51/92/00/1071519200.db2.gz SSFJZELOEANZHP-ZCFIWIBFSA-N -1 3 412.376 -0.673 20 10 HBCDHM CCOC(=O)CN(CC[NH3+])C(=O)[C@@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185558817 1071518968 /nfs/dbraw/zinc/51/89/68/1071518968.db2.gz RBYPPOPUQMYBHT-MRVPVSSYSA-N -1 3 420.374 -0.070 20 10 HBCDHM CCOC(=O)CN(CC[NH3+])C(=O)[C@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185558826 1071518726 /nfs/dbraw/zinc/51/87/26/1071518726.db2.gz RBYPPOPUQMYBHT-QMMMGPOBSA-N -1 3 420.374 -0.070 20 10 HBCDHM