smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(Br)c(S(=O)(=O)[N-]c2nncs2)cc1Cl ZINC000160569733 551582592 /nfs/dbraw/zinc/58/25/92/551582592.db2.gz GADGKWISKLUEFB-UHFFFAOYSA-N -1 0 384.664 2.763 20 70 GFIDRM O=C(N[C@H]1CCCC[C@H]1O)c1cc(Br)c([O-])c(Br)c1 ZINC000159803843 551570943 /nfs/dbraw/zinc/57/09/43/551570943.db2.gz WEGNPXJYYLCJGX-WDEREUQCSA-N -1 0 393.075 2.951 20 70 GFIDRM CSc1nc2ncnc(N(C)Cc3nc(=O)c4sccc4[n-]3)c2s1 ZINC000160628161 551583308 /nfs/dbraw/zinc/58/33/08/551583308.db2.gz KNQDALBAGBMGPR-UHFFFAOYSA-N -1 0 376.492 2.743 20 70 GFIDRM CCS(=O)(=O)[N-]c1ccccc1C(=O)N1CCO[C@@H](c2cccs2)C1 ZINC000161369927 551594120 /nfs/dbraw/zinc/59/41/20/551594120.db2.gz PHOPHIDPMKIFNG-OAHLLOKOSA-N -1 0 380.491 2.723 20 70 GFIDRM COc1ccc([N-]S(=O)(=O)c2cc(F)c(Br)cc2F)cn1 ZINC000159927952 551573080 /nfs/dbraw/zinc/57/30/80/551573080.db2.gz ARVQZLGVNDQGIE-UHFFFAOYSA-N -1 0 379.182 2.932 20 70 GFIDRM CN(C)C(=O)c1cccc(S(=O)(=O)[N-]c2nnc(-c3ccsc3)s2)c1 ZINC000159926170 551573133 /nfs/dbraw/zinc/57/31/33/551573133.db2.gz GKBBCZHTDZXNFJ-UHFFFAOYSA-N -1 0 394.503 2.769 20 70 GFIDRM CCS(=O)(=O)c1cccc(S(=O)(=O)[N-]c2nc3ccccc3s2)c1 ZINC000159476310 551565713 /nfs/dbraw/zinc/56/57/13/551565713.db2.gz HXULHHOVEVKZQL-UHFFFAOYSA-N -1 0 382.488 2.891 20 70 GFIDRM CCC[C@H](C)c1cc([N-]S(=O)(=O)c2ccc(CS(C)(=O)=O)cc2)n[nH]1 ZINC000159881754 551572735 /nfs/dbraw/zinc/57/27/35/551572735.db2.gz KRZLIGOOMGEQDO-LBPRGKRZSA-N -1 0 385.511 2.659 20 70 GFIDRM CCCCn1ncc([N-]S(=O)(=O)c2cccc(S(=O)(=O)CC)c2)c1C ZINC000160174838 551576624 /nfs/dbraw/zinc/57/66/24/551576624.db2.gz YZSWKABFUZQOES-UHFFFAOYSA-N -1 0 385.511 2.586 20 70 GFIDRM Cc1[nH]c2ccc(Cl)cc2c1C(=O)Nc1nnc([N-]S(C)(=O)=O)s1 ZINC000160381691 551579893 /nfs/dbraw/zinc/57/98/93/551579893.db2.gz FSHQEHVUSPHYFF-UHFFFAOYSA-N -1 0 385.858 2.605 20 70 GFIDRM CS(=O)(=O)Cc1cc(F)ccc1[N-]S(=O)(=O)c1cc2ccccc2o1 ZINC000161046739 551589710 /nfs/dbraw/zinc/58/97/10/551589710.db2.gz KFMVRQNMOBXPIK-UHFFFAOYSA-N -1 0 383.422 2.917 20 70 GFIDRM Cc1ccc([N-]S(=O)(=O)c2ccc(C(C)(C)C)s2)cc1S(N)(=O)=O ZINC000161113143 551590155 /nfs/dbraw/zinc/59/01/55/551590155.db2.gz PZQKLGOOBGHNPT-UHFFFAOYSA-N -1 0 388.536 2.802 20 70 GFIDRM COc1ccsc1S(=O)(=O)[N-]c1ccc([C@H](C)N2CCOCC2)cc1 ZINC000159698166 551569851 /nfs/dbraw/zinc/56/98/51/551569851.db2.gz WSRLQZYOXXVOMT-ZDUSSCGKSA-N -1 0 382.507 2.951 20 70 GFIDRM COc1cc(C)c(S(=O)(=O)[N-]c2ccn(CC(F)(F)F)n2)cc1OC ZINC000160250312 551577600 /nfs/dbraw/zinc/57/76/00/551577600.db2.gz PXVANSYRMGYGIZ-UHFFFAOYSA-N -1 0 379.360 2.572 20 70 GFIDRM CNS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(C(C)(C)C)s2)cc1 ZINC000161106387 551590243 /nfs/dbraw/zinc/59/02/43/551590243.db2.gz ZRVBGNRQMUNSPQ-UHFFFAOYSA-N -1 0 388.536 2.755 20 70 GFIDRM CC(=O)NCCc1ccc(S(=O)(=O)[N-]c2cccc(OCCF)c2)s1 ZINC000161204147 551591273 /nfs/dbraw/zinc/59/12/73/551591273.db2.gz VBXPWEVXYJBCBM-UHFFFAOYSA-N -1 0 386.470 2.576 20 70 GFIDRM CC(C)(C)c1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NCCO)cc2)s1 ZINC000161217957 551591747 /nfs/dbraw/zinc/59/17/47/551591747.db2.gz GKTLVKBPBWEUDR-UHFFFAOYSA-N -1 0 382.507 2.569 20 70 GFIDRM Cc1nn(C)c2ncc(S(=O)(=O)[N-]c3nnc(-c4ccsc4)s3)cc12 ZINC000159909430 551573210 /nfs/dbraw/zinc/57/32/10/551573210.db2.gz LNNZMNMDXDSFHP-UHFFFAOYSA-N -1 0 392.491 2.658 20 70 GFIDRM CS(=O)(=O)Cc1cc(F)ccc1[N-]S(=O)(=O)c1ccccc1Cl ZINC000161047681 551589738 /nfs/dbraw/zinc/58/97/38/551589738.db2.gz DVZYILLPOJGFFC-UHFFFAOYSA-N -1 0 377.846 2.825 20 70 GFIDRM C[C@H]1COCCN1C(=O)c1cc(Br)c([O-])c(Br)c1 ZINC000161480375 551594977 /nfs/dbraw/zinc/59/49/77/551594977.db2.gz JLSHXXJNGPAGCO-ZETCQYMHSA-N -1 0 379.048 2.778 20 70 GFIDRM COC(=O)c1ncsc1S(=O)(=O)[N-][C@H](c1ccccc1)C(F)(F)F ZINC000160849072 551586355 /nfs/dbraw/zinc/58/63/55/551586355.db2.gz LJBGNDFVONOMNE-SNVBAGLBSA-N -1 0 380.369 2.512 20 70 GFIDRM Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)[N-]c1nccc2sccc21 ZINC000160914156 551587500 /nfs/dbraw/zinc/58/75/00/551587500.db2.gz FTVVZJZWIUUNHT-UHFFFAOYSA-N -1 0 382.488 2.809 20 70 GFIDRM COc1ccsc1S(=O)(=O)[N-]c1ncn(Cc2ccc(Cl)cc2)n1 ZINC000159763227 551570251 /nfs/dbraw/zinc/57/02/51/551570251.db2.gz CUZAUCPFOTZLAK-UHFFFAOYSA-N -1 0 384.870 2.851 20 70 GFIDRM O=C(N[C@@H]1CCCC[C@H]1O)c1cc(Br)c([O-])c(Br)c1 ZINC000159803690 551570769 /nfs/dbraw/zinc/57/07/69/551570769.db2.gz WEGNPXJYYLCJGX-GHMZBOCLSA-N -1 0 393.075 2.951 20 70 GFIDRM O=C(N[C@H]1CCCC[C@@H]1O)c1cc(Br)c([O-])c(Br)c1 ZINC000159803554 551571104 /nfs/dbraw/zinc/57/11/04/551571104.db2.gz WEGNPXJYYLCJGX-QWRGUYRKSA-N -1 0 393.075 2.951 20 70 GFIDRM CC(=O)N1c2ccc(S(=O)(=O)[N-]c3nnc(C(F)F)s3)cc2C[C@H]1C ZINC000160488329 551581111 /nfs/dbraw/zinc/58/11/11/551581111.db2.gz WPWWIFDPQPJDMR-SSDOTTSWSA-N -1 0 388.421 2.574 20 70 GFIDRM CC(C)(C)c1cnc(S([O-])=CC(=O)NCCOc2cccc(F)c2)s1 ZINC000160565080 551582895 /nfs/dbraw/zinc/58/28/95/551582895.db2.gz IKEPJCBKCMARIS-VWLOTQADSA-N -1 0 384.498 2.883 20 70 GFIDRM CS(=O)(=O)Cc1cc(F)ccc1[N-]S(=O)(=O)c1ccc(F)c(F)c1F ZINC000161049769 551589794 /nfs/dbraw/zinc/58/97/94/551589794.db2.gz SHRNXGWRTYPTSS-UHFFFAOYSA-N -1 0 397.371 2.588 20 70 GFIDRM Cc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2CS(C)(=O)=O)c(F)c1 ZINC000161054675 551589821 /nfs/dbraw/zinc/58/98/21/551589821.db2.gz ZNEUXTMVFTXEFL-UHFFFAOYSA-N -1 0 375.418 2.619 20 70 GFIDRM CCS(=O)(=O)c1cccc(S(=O)(=O)[N-]c2cnc3ccccc3c2)c1 ZINC000159601126 551568000 /nfs/dbraw/zinc/56/80/00/551568000.db2.gz FEINTHKIPLLEER-UHFFFAOYSA-N -1 0 376.459 2.829 20 70 GFIDRM COc1cccc(Cc2nnc([N-]S(=O)(=O)c3c(C)noc3C)s2)c1 ZINC000160073416 551575292 /nfs/dbraw/zinc/57/52/92/551575292.db2.gz JRIOZXRKGFFBDZ-UHFFFAOYSA-N -1 0 380.451 2.543 20 70 GFIDRM CC(C)C[C@H](CO)NC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1 ZINC000161109908 551590363 /nfs/dbraw/zinc/59/03/63/551590363.db2.gz VACFOAPXWDDZTE-OAHLLOKOSA-N -1 0 382.507 2.686 20 70 GFIDRM COc1ccsc1S(=O)(=O)[N-]c1cc(CN2CCOCC2)ccc1C ZINC000159738115 551570566 /nfs/dbraw/zinc/57/05/66/551570566.db2.gz FCCPCKMGRFDYPM-UHFFFAOYSA-N -1 0 382.507 2.698 20 70 GFIDRM O=S(=O)([N-]c1ccn(CC(F)(F)F)n1)c1cc2c(cc1Cl)OCCO2 ZINC000160256637 551577973 /nfs/dbraw/zinc/57/79/73/551577973.db2.gz LEUDKYBNJSYNBO-UHFFFAOYSA-N -1 0 397.762 2.671 20 70 GFIDRM O=C(NC[C@H]1CCCO1)c1cc(Br)c([O-])c(Br)c1 ZINC000160676318 551584072 /nfs/dbraw/zinc/58/40/72/551584072.db2.gz WUXCMTRQXUODCC-MRVPVSSYSA-N -1 0 379.048 2.826 20 70 GFIDRM Cc1noc(C)c1CCS(=O)(=O)c1nc2cc(Br)c(C)nc2[n-]1 ZINC000160022277 551574199 /nfs/dbraw/zinc/57/41/99/551574199.db2.gz GCUFRYNOZRXQCD-UHFFFAOYSA-N -1 0 399.270 2.650 20 70 GFIDRM Cc1ccc([N-]S(C)(=O)=O)c(C(=O)N[C@H](C)CC(=O)c2cccs2)c1 ZINC000160721364 551585031 /nfs/dbraw/zinc/58/50/31/551585031.db2.gz VMEOEKQKLJCJTP-GFCCVEGCSA-N -1 0 380.491 2.819 20 70 GFIDRM Cc1ccc([N-]S(C)(=O)=O)c(C(=O)N2CCO[C@H](c3cccs3)C2)c1 ZINC000161273095 551592303 /nfs/dbraw/zinc/59/23/03/551592303.db2.gz KFAMXCDDIWCJJQ-HNNXBMFYSA-N -1 0 380.491 2.642 20 70 GFIDRM CCc1nn(C)c(CC)c1S(=O)(=O)[N-]c1nc2ccc(OC)cc2s1 ZINC000159577051 551566995 /nfs/dbraw/zinc/56/69/95/551566995.db2.gz IXHSNCALBCHLNU-UHFFFAOYSA-N -1 0 380.495 2.964 20 70 GFIDRM CCCCn1ncc([N-]S(=O)(=O)c2ccc(S(=O)(=O)CC)cc2)c1C ZINC000160185425 551576886 /nfs/dbraw/zinc/57/68/86/551576886.db2.gz XCTVGYHAMSVEJU-UHFFFAOYSA-N -1 0 385.511 2.586 20 70 GFIDRM COC(=O)c1ncsc1S(=O)(=O)[N-]C(C)(C)Cc1ccccc1Cl ZINC000161156535 551591244 /nfs/dbraw/zinc/59/12/44/551591244.db2.gz RZWKIZJBJFZWCZ-UHFFFAOYSA-N -1 0 388.898 2.883 20 70 GFIDRM COc1ccsc1S(=O)(=O)[N-]c1ccc([C@@H](C)N2CCOCC2)cc1 ZINC000159698317 551569691 /nfs/dbraw/zinc/56/96/91/551569691.db2.gz WSRLQZYOXXVOMT-CYBMUJFWSA-N -1 0 382.507 2.951 20 70 GFIDRM CN1C(=O)Cc2cc(S(=O)(=O)[N-]c3nnc(-c4ccsc4)s3)ccc21 ZINC000159922638 551573122 /nfs/dbraw/zinc/57/31/22/551573122.db2.gz FREDFOPWABTJDS-UHFFFAOYSA-N -1 0 392.487 2.586 20 70 GFIDRM COC(=O)c1ncsc1S(=O)(=O)[N-]CCc1cc(Cl)cc(Cl)c1 ZINC000160895343 551586705 /nfs/dbraw/zinc/58/67/05/551586705.db2.gz OPVMRQHAYXYPAR-UHFFFAOYSA-N -1 0 395.289 2.758 20 70 GFIDRM COC(=O)c1ncsc1S(=O)(=O)[N-]CCc1c(Cl)cccc1Cl ZINC000160883787 551586814 /nfs/dbraw/zinc/58/68/14/551586814.db2.gz VIBZCCTYWPRVIA-UHFFFAOYSA-N -1 0 395.289 2.758 20 70 GFIDRM CS(=O)(=O)Cc1cc(F)ccc1[N-]S(=O)(=O)c1cc(F)ccc1Cl ZINC000161059029 551589624 /nfs/dbraw/zinc/58/96/24/551589624.db2.gz DSPABSUXVSAUTJ-UHFFFAOYSA-N -1 0 395.836 2.964 20 70 GFIDRM Cc1cnc([C@@H](C)CNC(=O)N(C)Cc2nc(=O)c3sccc3[n-]2)s1 ZINC000159664273 551569272 /nfs/dbraw/zinc/56/92/72/551569272.db2.gz CZFAPMDIYXBPEE-VIFPVBQESA-N -1 0 377.495 2.695 20 70 GFIDRM CCC[C@H](C)c1cc([N-]S(=O)(=O)c2cccc(S(=O)(=O)CC)c2)n[nH]1 ZINC000159889726 551572582 /nfs/dbraw/zinc/57/25/82/551572582.db2.gz NAKGXDHZPLPMKV-LBPRGKRZSA-N -1 0 385.511 2.908 20 70 GFIDRM NC(=O)c1ccccc1[N-]S(=O)(=O)c1cc(F)c(Br)cc1F ZINC000159918396 551573072 /nfs/dbraw/zinc/57/30/72/551573072.db2.gz HSCSYXASAFLVTK-UHFFFAOYSA-N -1 0 391.193 2.627 20 70 GFIDRM CCn1cc([N-]S(=O)(=O)c2cc(F)c(Br)cc2F)ccc1=O ZINC000160058512 551574792 /nfs/dbraw/zinc/57/47/92/551574792.db2.gz VBSPKCOBAGBAOO-UHFFFAOYSA-N -1 0 393.209 2.710 20 70 GFIDRM COC(=O)c1ncsc1S(=O)(=O)[N-]Cc1ccc(F)cc1C(F)(F)F ZINC000160842792 551585917 /nfs/dbraw/zinc/58/59/17/551585917.db2.gz GKWOYRGEGSUKDN-UHFFFAOYSA-N -1 0 398.359 2.566 20 70 GFIDRM Cc1cc(S(=O)(=O)[N-]c2ccc(F)cc2CS(C)(=O)=O)c(C)s1 ZINC000161049369 551589522 /nfs/dbraw/zinc/58/95/22/551589522.db2.gz JDOGOQUNYCVMPD-UHFFFAOYSA-N -1 0 377.484 2.849 20 70 GFIDRM Cc1ccc(F)c(S(=O)(=O)[N-]c2ccc(F)cc2CS(C)(=O)=O)c1 ZINC000161050170 551589805 /nfs/dbraw/zinc/58/98/05/551589805.db2.gz ZTRUUBUNZLCVRP-UHFFFAOYSA-N -1 0 375.418 2.619 20 70 GFIDRM Cn1nccc1CNC(=O)c1cc(Br)c([O-])c(Br)c1 ZINC000161441549 551594647 /nfs/dbraw/zinc/59/46/47/551594647.db2.gz YEJTZEOBYONDFP-UHFFFAOYSA-N -1 0 389.047 2.581 20 70 GFIDRM COC(=O)c1ncsc1S(=O)(=O)[N-][C@@H](c1ccc(F)cc1)C(F)(F)F ZINC000161508714 551595673 /nfs/dbraw/zinc/59/56/73/551595673.db2.gz QAKOJQPBHDYLMT-JTQLQIEISA-N -1 0 398.359 2.651 20 70 GFIDRM Cc1cnc([C@H](C)CNC(=O)N(C)Cc2nc(=O)c3sccc3[n-]2)s1 ZINC000159664412 551569243 /nfs/dbraw/zinc/56/92/43/551569243.db2.gz CZFAPMDIYXBPEE-SECBINFHSA-N -1 0 377.495 2.695 20 70 GFIDRM Cc1ccc([N-]S(C)(=O)=O)c(C(=O)N[C@@H](C)CC(=O)c2cccs2)c1 ZINC000160721243 551584452 /nfs/dbraw/zinc/58/44/52/551584452.db2.gz VMEOEKQKLJCJTP-LBPRGKRZSA-N -1 0 380.491 2.819 20 70 GFIDRM CS(=O)(=O)Cc1cc(F)ccc1[N-]S(=O)(=O)c1ccc(Cl)cc1F ZINC000161056202 551589676 /nfs/dbraw/zinc/58/96/76/551589676.db2.gz ZSIPAGNQKRRSCK-UHFFFAOYSA-N -1 0 395.836 2.964 20 70 GFIDRM COC(=O)c1ncsc1S(=O)(=O)[N-]CCc1cccc2ccccc21 ZINC000160838258 551585818 /nfs/dbraw/zinc/58/58/18/551585818.db2.gz SPOOYTVPXDOABY-UHFFFAOYSA-N -1 0 376.459 2.604 20 70 GFIDRM COC(=O)c1c(F)cccc1S(=O)(=O)[N-]c1ccc(Br)cn1 ZINC000160901273 551587644 /nfs/dbraw/zinc/58/76/44/551587644.db2.gz CBUGWVOQFWIHSD-UHFFFAOYSA-N -1 0 389.202 2.571 20 70 GFIDRM CC(C)(C)c1ccc(S(=O)(=O)[N-]c2ccc(CS(N)(=O)=O)cc2)s1 ZINC000161140095 551590884 /nfs/dbraw/zinc/59/08/84/551590884.db2.gz YZVJISHSYOFLEG-UHFFFAOYSA-N -1 0 388.536 2.635 20 70 GFIDRM CC(C)[C@H](O)CNC(=O)c1cc(Br)c([O-])c(Br)c1 ZINC000159999611 551574376 /nfs/dbraw/zinc/57/43/76/551574376.db2.gz ARZGRHBAEVSQDC-SNVBAGLBSA-N -1 0 381.064 2.664 20 70 GFIDRM COC(=O)c1ccc(S(=O)(=O)[N-]c2ccn(CC(F)(F)F)n2)c(Cl)c1 ZINC000160222245 551577316 /nfs/dbraw/zinc/57/73/16/551577316.db2.gz LRWWLENPYXVQSW-UHFFFAOYSA-N -1 0 397.762 2.686 20 70 GFIDRM Cc1cnn(-c2ccc(S(=O)(=O)[N-]c3nnc(C4CC4)s3)cc2F)c1 ZINC000161005096 551588678 /nfs/dbraw/zinc/58/86/78/551588678.db2.gz AOIDSEAFAZKFLJ-UHFFFAOYSA-N -1 0 379.442 2.850 20 70 GFIDRM COC(=O)c1ncsc1S(=O)(=O)[N-]CC(C)(C)c1cccc(Cl)c1 ZINC000161015607 551588972 /nfs/dbraw/zinc/58/89/72/551588972.db2.gz QYZIMTSIXMUHTH-UHFFFAOYSA-N -1 0 388.898 2.839 20 70 GFIDRM COc1ccnc([N-]S(=O)(=O)c2cc(N(C)C)ccc2Br)c1 ZINC000159745115 551570582 /nfs/dbraw/zinc/57/05/82/551570582.db2.gz VXXIBNYBAHSMSP-UHFFFAOYSA-N -1 0 386.271 2.720 20 70 GFIDRM 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COCc1csc([N-]S(=O)(=O)c2ccc(-n3cc(C)cn3)c(F)c2)n1 ZINC000160921190 551587439 /nfs/dbraw/zinc/58/74/39/551587439.db2.gz DWGAWQNJGBCBLT-UHFFFAOYSA-N -1 0 382.442 2.724 20 70 GFIDRM COC(=O)CCCNC(=O)c1cc(Br)c([O-])c(Br)c1 ZINC000161085117 551590072 /nfs/dbraw/zinc/59/00/72/551590072.db2.gz KYHBUZXJUCKYNV-UHFFFAOYSA-N -1 0 395.047 2.600 20 70 GFIDRM Cn1ccc(NC(=O)c2cc(Br)c([O-])c(Br)c2)n1 ZINC000161149725 551590833 /nfs/dbraw/zinc/59/08/33/551590833.db2.gz MCANPVSPHPLLPA-UHFFFAOYSA-N -1 0 375.020 2.903 20 70 GFIDRM COc1ccsc1S(=O)(=O)[N-]c1ccccc1OCCn1ccnc1 ZINC000159620780 551568102 /nfs/dbraw/zinc/56/81/02/551568102.db2.gz GJVXRHSYFPSEHT-UHFFFAOYSA-N -1 0 379.463 2.833 20 70 GFIDRM CCCCn1ncc([N-]S(=O)(=O)c2cc3c(cc2Cl)NC(=O)C3)c1C ZINC000160178215 551576967 /nfs/dbraw/zinc/57/69/67/551576967.db2.gz ZUCPHIGJBQVVPJ-UHFFFAOYSA-N -1 0 382.873 2.940 20 70 GFIDRM