smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN1CCN(c2ccc(CNC(=O)c3ccc4c(c3)[n-]c(=S)n(CC)c4=O)cc2F)CC1 ZINC000730548864 1061098527 /nfs/dbraw/zinc/09/85/27/1061098527.db2.gz GXQKYEXIZNRIGN-UHFFFAOYSA-N -1 1 469.586 2.916 20 10 JFCDMM C[C@@H](NC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O)C(=O)N1CCCC[C@@H]1C ZINC000726623195 1060013653 /nfs/dbraw/zinc/01/36/53/1060013653.db2.gz CTQLURGKRWDVKS-LSDHHAIUSA-N -1 1 490.538 2.621 20 10 JFCDMM Cc1nn(C)c2ncc(NC(=O)c3cc([N-]S(=O)(=O)c4cccc([N+](=O)[O-])c4)ccc3O)cc12 ZINC000726980557 1060014531 /nfs/dbraw/zinc/01/45/31/1060014531.db2.gz AVKNRWCTWFCJEV-UHFFFAOYSA-N -1 1 482.478 2.944 20 10 JFCDMM O=C(c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O)N1CCC[C@@H](c2ncc[nH]2)C1 ZINC000727858480 1060017075 /nfs/dbraw/zinc/01/70/75/1060017075.db2.gz AQEPINHUDFLOBF-CQSZACIVSA-N -1 1 471.495 2.844 20 10 JFCDMM Cc1nn(C)cc1[C@H](C)NC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000727859582 1060017706 /nfs/dbraw/zinc/01/77/06/1060017706.db2.gz ZJUWWFGTIICJLI-LBPRGKRZSA-N -1 1 459.484 2.634 20 10 JFCDMM COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000728214228 1060020346 /nfs/dbraw/zinc/02/03/46/1060020346.db2.gz AXJBKYJXSWLJGF-HXUWFJFHSA-N -1 1 499.501 2.615 20 10 JFCDMM O=C(Nc1ccc2c(c1)C(=O)NC2)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000730589709 1061372954 /nfs/dbraw/zinc/37/29/54/1061372954.db2.gz ZSROVHKPHVKIMS-UHFFFAOYSA-N -1 1 468.447 2.597 20 10 JFCDMM O=C(NC[C@H](O)C1CCCCC1)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000727859430 1060017527 /nfs/dbraw/zinc/01/75/27/1060017527.db2.gz QMNKYJMNVSTPGD-FQEVSTJZSA-N -1 1 463.512 2.772 20 10 JFCDMM O=C(NCc1cccc(CO)c1)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000729542126 1060025585 /nfs/dbraw/zinc/02/55/85/1060025585.db2.gz VPIQDXHQHPDKPX-UHFFFAOYSA-N -1 1 457.464 2.524 20 10 JFCDMM O=C(NCc1cccc2c1OCCO2)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000727857664 1060016678 /nfs/dbraw/zinc/01/66/78/1060016678.db2.gz BPWUTVGIEHBUBV-UHFFFAOYSA-N -1 1 485.474 2.802 20 10 JFCDMM O=C(NCc1nccn1CC(F)(F)F)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000727861463 1060017630 /nfs/dbraw/zinc/01/76/30/1060017630.db2.gz VJVPQIHZIIRVQM-UHFFFAOYSA-N -1 1 499.427 2.790 20 10 JFCDMM CC(C)CCOCCNC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000742829912 1063742570 /nfs/dbraw/zinc/74/25/70/1063742570.db2.gz BQXIPXIEXVGXAK-UHFFFAOYSA-N -1 1 451.501 2.894 20 10 JFCDMM O=C(c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O)N1CCC(c2ncc[nH]2)CC1 ZINC000726622654 1060013336 /nfs/dbraw/zinc/01/33/36/1060013336.db2.gz NPKLGRLEWPDZOS-UHFFFAOYSA-N -1 1 471.495 2.844 20 10 JFCDMM C[C@@H](NC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O)C(=O)N1CCCC[C@H]1C ZINC000726623194 1060013586 /nfs/dbraw/zinc/01/35/86/1060013586.db2.gz CTQLURGKRWDVKS-HUUCEWRRSA-N -1 1 490.538 2.621 20 10 JFCDMM O=[N+]([O-])c1cc(Br)ccc1S(=O)(=O)[N-]Cc1ccc(N2CCOCC2)c(F)c1 ZINC000728582022 1060022189 /nfs/dbraw/zinc/02/21/89/1060022189.db2.gz LSYMCFZHJNBZDZ-UHFFFAOYSA-N -1 1 474.308 2.812 20 10 JFCDMM C[C@H](COCC(F)(F)F)NC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000742823335 1063742639 /nfs/dbraw/zinc/74/26/39/1063742639.db2.gz AHWNQPQPVCBZOW-LLVKDONJSA-N -1 1 477.417 2.798 20 10 JFCDMM O=C(c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O)N1CCC[C@@H](c2cc[nH]n2)C1 ZINC000726621736 1060012640 /nfs/dbraw/zinc/01/26/40/1060012640.db2.gz BNEMJMOGHPITSG-CQSZACIVSA-N -1 1 471.495 2.844 20 10 JFCDMM COc1ccc2nc(Cl)ccc2c1S(=O)(=O)Nc1ccc(NS(C)(=O)=O)c(C(=O)[O-])c1 ZINC000728015607 1060019403 /nfs/dbraw/zinc/01/94/03/1060019403.db2.gz SUKKYOGTVVPOCW-UHFFFAOYSA-N -1 1 485.927 2.767 20 10 JFCDMM CS(=O)(=O)Nc1ccc(NS(=O)(=O)c2cc(Br)c(F)cc2F)cc1C(=O)[O-] ZINC000728508293 1060021490 /nfs/dbraw/zinc/02/14/90/1060021490.db2.gz OOAJJALYSMIKJD-UHFFFAOYSA-N -1 1 485.284 2.598 20 10 JFCDMM CN(CCNC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O)C(=O)OC(C)(C)C ZINC000728973443 1060024336 /nfs/dbraw/zinc/02/43/36/1060024336.db2.gz SUNNMQICQAWVPE-UHFFFAOYSA-N -1 1 494.526 2.698 20 10 JFCDMM O=C(NCCc1ccc(O)c(O)c1)c1cccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)c1 ZINC001294908173 1062647318 /nfs/dbraw/zinc/64/73/18/1062647318.db2.gz CETHHDCADXVRRR-UHFFFAOYSA-N -1 1 456.476 2.600 20 10 JFCDMM CCn1nc(C)c(CNC(=O)c2cc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2O)c1C ZINC000727489638 1060016826 /nfs/dbraw/zinc/01/68/26/1060016826.db2.gz OGDALEZZJUHVGJ-UHFFFAOYSA-N -1 1 473.511 2.864 20 10 JFCDMM CS(=O)(=O)Nc1ccc(NS(=O)(=O)c2cc(C(F)(F)F)ccc2F)cc1C(=O)[O-] ZINC000728508808 1060021617 /nfs/dbraw/zinc/02/16/17/1060021617.db2.gz VUHOEBSGNVIMRU-UHFFFAOYSA-N -1 1 456.395 2.715 20 10 JFCDMM Cc1noc(C)c1CCNC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000730591931 1061372879 /nfs/dbraw/zinc/37/28/79/1061372879.db2.gz UQENJIOUCKARRQ-UHFFFAOYSA-N -1 1 460.468 2.679 20 10 JFCDMM C[C@H](NC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O)C(=O)N1CCCC[C@H]1C ZINC000726623192 1060013171 /nfs/dbraw/zinc/01/31/71/1060013171.db2.gz CTQLURGKRWDVKS-CABCVRRESA-N -1 1 490.538 2.621 20 10 JFCDMM Cc1nn(C)cc1[C@@H](C)NC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000727859581 1060017336 /nfs/dbraw/zinc/01/73/36/1060017336.db2.gz ZJUWWFGTIICJLI-GFCCVEGCSA-N -1 1 459.484 2.634 20 10 JFCDMM COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000728214225 1060020144 /nfs/dbraw/zinc/02/01/44/1060020144.db2.gz AXJBKYJXSWLJGF-FQEVSTJZSA-N -1 1 499.501 2.615 20 10 JFCDMM COc1ccc(N2CCN(CCCNC(=O)c3nn(-c4ccc(F)cc4)cc3[O-])CC2)cc1 ZINC001290317585 1062041313 /nfs/dbraw/zinc/04/13/13/1062041313.db2.gz GUYBENXJCABEBG-UHFFFAOYSA-N -1 1 453.518 2.668 20 10 JFCDMM O=C(c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O)N1CCC[C@H](c2cc[nH]n2)C1 ZINC000726621735 1060012733 /nfs/dbraw/zinc/01/27/33/1060012733.db2.gz BNEMJMOGHPITSG-AWEZNQCLSA-N -1 1 471.495 2.844 20 10 JFCDMM O=C(Nc1ccn(Cc2ccccn2)n1)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000727168108 1060015012 /nfs/dbraw/zinc/01/50/12/1060015012.db2.gz BGKZKWZNBUBUAP-UHFFFAOYSA-N -1 1 494.489 2.993 20 10 JFCDMM CS(=O)(=O)Nc1ccc(NS(=O)(=O)c2cc(Br)ccc2Cl)cc1C(=O)[O-] ZINC000728014479 1060018380 /nfs/dbraw/zinc/01/83/80/1060018380.db2.gz AZZKOEJMFYPJTI-UHFFFAOYSA-N -1 1 483.749 2.973 20 10 JFCDMM CCS(=O)(=O)Nc1ccc([N-]S(=O)(=O)c2cc(Br)cc([N+](=O)[O-])c2)cc1 ZINC000731178207 1062774428 /nfs/dbraw/zinc/77/44/28/1062774428.db2.gz LLOBAQLLIWWFAM-UHFFFAOYSA-N -1 1 464.319 2.920 20 10 JFCDMM CS(=O)(=O)Nc1ccc([N-]S(=O)(=O)c2cc(Br)cc([N+](=O)[O-])c2)cc1 ZINC000731179174 1062774678 /nfs/dbraw/zinc/77/46/78/1062774678.db2.gz WDMABMZKFQSWKH-UHFFFAOYSA-N -1 1 450.292 2.530 20 10 JFCDMM O=C(NCc1ccc(N2CCOCC2)c(F)c1)c1ccc(I)c([O-])c1 ZINC001291755284 1064237706 /nfs/dbraw/zinc/23/77/06/1064237706.db2.gz CJQLZOYZGPRHBZ-UHFFFAOYSA-N -1 1 456.255 2.903 20 10 JFCDMM O=[N+]([O-])c1cc(Br)ccc1S(=O)(=O)[N-]Cc1ccc(N2CCOCC2)cc1 ZINC000728585561 1060022134 /nfs/dbraw/zinc/02/21/34/1060022134.db2.gz VOZBWNBSJFWHMM-UHFFFAOYSA-N -1 1 456.318 2.672 20 10 JFCDMM O=C(NCc1ccc2c(c1)CCO2)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000725903456 1060010114 /nfs/dbraw/zinc/01/01/14/1060010114.db2.gz VMRGGHSLCUKSJO-UHFFFAOYSA-N -1 1 469.475 2.966 20 10 JFCDMM CCS(=O)(=O)Nc1ccc([N-]S(=O)(=O)c2cc(Br)cc([N+](=O)[O-])c2)cc1OC ZINC000731177075 1062774609 /nfs/dbraw/zinc/77/46/09/1062774609.db2.gz CEVVVAXBGVMZDH-UHFFFAOYSA-N -1 1 494.345 2.928 20 10 JFCDMM C[C@H](NC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O)C(=O)N1CCCC[C@@H]1C ZINC000726623193 1060013108 /nfs/dbraw/zinc/01/31/08/1060013108.db2.gz CTQLURGKRWDVKS-GJZGRUSLSA-N -1 1 490.538 2.621 20 10 JFCDMM O=C(NC[C@@H](O)C1CCCCC1)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000727859434 1060017143 /nfs/dbraw/zinc/01/71/43/1060017143.db2.gz QMNKYJMNVSTPGD-HXUWFJFHSA-N -1 1 463.512 2.772 20 10 JFCDMM CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(NS(C)(=O)=O)c(C(=O)[O-])c1 ZINC000728015403 1060019315 /nfs/dbraw/zinc/01/93/15/1060019315.db2.gz QGNXXRGKTGGWAN-UHFFFAOYSA-N -1 1 493.357 2.718 20 10 JFCDMM Cn1c(=O)oc2cc(NC(=O)c3cc([N-]S(=O)(=O)c4cccc([N+](=O)[O-])c4)ccc3O)ccc21 ZINC000728212680 1060020251 /nfs/dbraw/zinc/02/02/51/1060020251.db2.gz YMUBDYWCPVCVAC-UHFFFAOYSA-N -1 1 484.446 2.798 20 10 JFCDMM O=C(NCCCc1nccs1)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000728968076 1060024268 /nfs/dbraw/zinc/02/42/68/1060024268.db2.gz VEGHSAGYAGUUSS-UHFFFAOYSA-N -1 1 462.509 2.920 20 10 JFCDMM COc1ccc(N2CCN(C(=O)CCc3c(C)nc(-c4cccnc4)[n-]c3=O)CC2)cc1F ZINC001294823279 1062510908 /nfs/dbraw/zinc/51/09/08/1062510908.db2.gz GOIPHSHKDIHIEW-UHFFFAOYSA-N -1 1 451.502 2.982 20 10 JFCDMM O=C(NC1Cc2ccccc2C1)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC001296117022 1064197392 /nfs/dbraw/zinc/19/73/92/1064197392.db2.gz FPJQWSUMEKDRRI-UHFFFAOYSA-N -1 1 453.476 2.998 20 10 JFCDMM Cn1c(=O)oc2ccc(NC(=O)c3cc([N-]S(=O)(=O)c4cccc([N+](=O)[O-])c4)ccc3O)cc21 ZINC000726625089 1060013237 /nfs/dbraw/zinc/01/32/37/1060013237.db2.gz MKYDPCWEZYTKOS-UHFFFAOYSA-N -1 1 484.446 2.798 20 10 JFCDMM O=C(c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O)N1CCC[C@H](c2ncc[nH]2)C1 ZINC000727858479 1060017208 /nfs/dbraw/zinc/01/72/08/1060017208.db2.gz AQEPINHUDFLOBF-AWEZNQCLSA-N -1 1 471.495 2.844 20 10 JFCDMM C[C@@H](COCC(F)(F)F)NC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000742823349 1063742611 /nfs/dbraw/zinc/74/26/11/1063742611.db2.gz AHWNQPQPVCBZOW-NSHDSACASA-N -1 1 477.417 2.798 20 10 JFCDMM