smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccccc1Nc1nc2c([O-])cccc2c(N(C)c2ccccc2)n1 ZINC000000584792 219305212 /nfs/dbraw/zinc/30/52/12/219305212.db2.gz ZIIVYURONGRZQL-UHFFFAOYSA-N -1 3 356.429 5.155 1 0 FKAFHM COc1ccc(Oc2ccc3cc4c(cc3c2[O-])OCO4)c2cc(C)oc21 ZINC000001660640 210364115 /nfs/dbraw/zinc/36/41/15/210364115.db2.gz UUJIRNAGMIUKOM-UHFFFAOYSA-N -1 3 364.353 5.130 1 0 FKAFHM CCCC(=O)c1cnc2c(OC)cccc2c1Nc1ccc([O-])c(Cl)c1 ZINC000002011798 204024305 /nfs/dbraw/zinc/02/43/05/204024305.db2.gz YOLHMHLRUZTXSE-UHFFFAOYSA-N -1 3 370.836 5.329 1 0 FKAFHM [O-]c1nc(Nc2cccc(Cl)c2)sc1C=C1C=Nc2ccccc21 ZINC000006932007 207178395 /nfs/dbraw/zinc/17/83/95/207178395.db2.gz VABJJOYZMBJQBL-DHZHZOJOSA-N -1 3 353.834 5.502 1 0 aggregator FKAFHM CCc1cc(-c2n[nH]c(C)c2Oc2ccc(C(C)C)cc2)c([O-])cc1O ZINC000013122514 220058599 /nfs/dbraw/zinc/05/85/99/220058599.db2.gz PULYOCOYJBOTCL-UHFFFAOYSA-N -1 3 352.434 5.274 1 0 FKAFHM C[C@@]1(Cc2ccccc2)C(=S)[N-]c2ccc(-c3cccc(Cl)c3)cc21 ZINC000013488896 220069972 /nfs/dbraw/zinc/06/99/72/220069972.db2.gz UDPWGYPGCKGVEH-QFIPXVFZSA-N -1 3 363.913 6.260 1 0 FKAFHM C[C@]1(Cc2ccccc2)C(=S)[N-]c2ccc(-c3cccc(Cl)c3)cc21 ZINC000013488897 211036075 /nfs/dbraw/zinc/03/60/75/211036075.db2.gz UDPWGYPGCKGVEH-JOCHJYFZSA-N -1 3 363.913 6.260 1 0 FKAFHM S=C1[N-]c2ccc(-c3cccc(-c4ccccc4)c3)cc2C12CCCCC2 ZINC000013488900 581101634 /nfs/dbraw/zinc/10/16/34/581101634.db2.gz ABSLJVCXKDUKLK-UHFFFAOYSA-N -1 3 369.533 6.975 1 0 FKAFHM Cc1cccc(Cn2nc(-c3ccc(Cl)cc3Cl)[n-]c2=S)c1 ZINC000013536887 204534033 /nfs/dbraw/zinc/53/40/33/204534033.db2.gz DJRHRGVREWWGOM-UHFFFAOYSA-N -1 3 350.274 5.271 1 0 FKAFHM S=c1[n-]c(-c2ccc(Cl)cc2Cl)nn1CCc1ccccc1 ZINC000013536890 220072444 /nfs/dbraw/zinc/07/24/44/220072444.db2.gz OFYWDYOOWQQQOL-UHFFFAOYSA-N -1 3 350.274 5.157 1 0 FKAFHM S=c1[n-]c(-c2ccc(Cl)cc2Cl)nn1Cc1cccc(Cl)c1 ZINC000013536899 211037554 /nfs/dbraw/zinc/03/75/54/211037554.db2.gz NLSGPSLKBTYDDS-UHFFFAOYSA-N -1 3 370.692 5.242 1 0 FKAFHM [O-]c1ccc2c(c1)CC(c1ccc(O)cc1)=C2c1ccc(C(F)(F)F)cc1 ZINC000013673479 220082550 /nfs/dbraw/zinc/08/25/50/220082550.db2.gz ABWCAVMWLBXQQF-UHFFFAOYSA-N -1 3 368.354 5.632 1 0 FKAFHM COc1c2ccoc2c(OCc2ccc3ccccc3c2)c([O-])c1C(C)=O ZINC000013682248 220084820 /nfs/dbraw/zinc/08/48/20/220084820.db2.gz DQOZWNUMCZSXBX-UHFFFAOYSA-N -1 3 362.381 5.082 1 0 FKAFHM COc1c2occc2c(OCc2ccc3ccccc3c2)c(C(C)=O)c1[O-] ZINC000013682265 220084265 /nfs/dbraw/zinc/08/42/65/220084265.db2.gz JIELYSIFLYPDGU-UHFFFAOYSA-N -1 3 362.381 5.082 1 0 FKAFHM COc1c2occc2c(OCc2ccc(C(C)C)cc2)c(C(C)=O)c1[O-] ZINC000013682308 211048028 /nfs/dbraw/zinc/04/80/28/211048028.db2.gz AIUFXCOEFKHMCS-UHFFFAOYSA-N -1 3 354.402 5.052 1 0 FKAFHM COc1c2ccoc2c(OCc2ccc(C(C)C)cc2)c([O-])c1C(C)=O ZINC000013682368 211048827 /nfs/dbraw/zinc/04/88/27/211048827.db2.gz HTSCHMRLDFRKFC-UHFFFAOYSA-N -1 3 354.402 5.052 1 0 FKAFHM COc1c2ccoc2c(OCc2ccc(C(C)(C)C)cc2)c([O-])c1C(C)=O ZINC000013682370 220083970 /nfs/dbraw/zinc/08/39/70/220083970.db2.gz ODTOFSSMIUYEDR-UHFFFAOYSA-N -1 3 368.429 5.226 1 0 FKAFHM CCCCC[C@@H](C)OC(=O)[N-]C(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000013738013 211055745 /nfs/dbraw/zinc/05/57/45/211055745.db2.gz RVCCLXUZFUVJRA-MRXNPFEDSA-N -1 3 362.514 6.160 1 0 FKAFHM CCCCC[C@@H](C)OC(=O)N=C([O-])Nc1c(C(C)C)cccc1C(C)C ZINC000013738013 211055743 /nfs/dbraw/zinc/05/57/43/211055743.db2.gz RVCCLXUZFUVJRA-MRXNPFEDSA-N -1 3 362.514 6.160 1 0 FKAFHM CCCCC[C@@H](C)OC([O-])=NC(=O)Nc1c(C(C)C)cccc1C(C)C ZINC000013738013 211055739 /nfs/dbraw/zinc/05/57/39/211055739.db2.gz RVCCLXUZFUVJRA-MRXNPFEDSA-N -1 3 362.514 6.160 1 0 FKAFHM COc1c(Cl)cc(Cl)cc1C(=O)c1[n-]c(Cl)c(Cl)c1Cl ZINC000014684489 210181055 /nfs/dbraw/zinc/18/10/55/210181055.db2.gz OPEUDILCTNZYOP-UHFFFAOYSA-N -1 3 373.450 5.521 1 0 in-vitro FKAFHM O=c1cc(-c2ccccc2)oc2cc([O-])c(C/C=C/c3ccccc3)c([O-])c12 ZINC000015113548 210180980 /nfs/dbraw/zinc/18/09/80/210180980.db2.gz BAHFSEZASCPWAI-JXMROGBWSA-N -1 3 370.404 5.127 1 0 FKAFHM [O-]c1cc(CCc2ccccc2)ccc1Oc1ccc(Cl)cc1Cl ZINC000016052312 211153299 /nfs/dbraw/zinc/15/32/99/211153299.db2.gz SOSAEWQXZFTNAQ-UHFFFAOYSA-N -1 3 359.252 6.277 1 0 in-vivo FKAFHM Cc1c(C(=O)c2ccc(N(C)C)cc2)oc2cc(-c3ccccc3)cc([O-])c12 ZINC000027523525 204864123 /nfs/dbraw/zinc/86/41/23/204864123.db2.gz WYDKFTRFZVZYKP-UHFFFAOYSA-N -1 3 371.436 5.411 1 0 FKAFHM CCCCCCc1ccc([O-])c(C(=O)Nc2cccc(C(F)(F)F)c2)c1 ZINC000028248168 211483560 /nfs/dbraw/zinc/48/35/60/211483560.db2.gz ULFTXSQEVODRJY-UHFFFAOYSA-N -1 3 365.395 5.786 1 0 FKAFHM CCCOc1ccc(-c2cc3oc(C(=O)OCC)c(C)c3c([O-])c2)cc1 ZINC000028370219 207962726 /nfs/dbraw/zinc/96/27/26/207962726.db2.gz NHFXCELKFFEZHR-UHFFFAOYSA-N -1 3 354.402 5.079 1 0 FKAFHM CCOC(=O)c1oc2cc(-c3ccc(Cl)cc3Cl)cc([O-])c2c1C ZINC000028373687 211488115 /nfs/dbraw/zinc/48/81/15/211488115.db2.gz RIYLEVMSFWETDM-UHFFFAOYSA-N -1 3 365.212 5.597 1 0 FKAFHM CCCCOc1ccc(-c2cc3oc(C(=O)OCC)c(C)c3c([O-])c2)cc1 ZINC000028381836 207962998 /nfs/dbraw/zinc/96/29/98/207962998.db2.gz DPHABCHIIDUEFR-UHFFFAOYSA-N -1 3 368.429 5.469 1 0 FKAFHM CN(C)c1ccc([C@@H]2CC(c3cccc([O-])c3)=Nc3ccccc3S2)cc1 ZINC000040380742 205068042 /nfs/dbraw/zinc/06/80/42/205068042.db2.gz BHIYBBZCRKSVSF-QHCPKHFHSA-N -1 3 374.509 5.816 1 0 FKAFHM CN(C)c1ccc([C@H]2CC(c3cccc([O-])c3)=Nc3ccccc3S2)cc1 ZINC000040380743 205067844 /nfs/dbraw/zinc/06/78/44/205067844.db2.gz BHIYBBZCRKSVSF-HSZRJFAPSA-N -1 3 374.509 5.816 1 0 FKAFHM [O-]c1cccc(C2=Nc3ccccc3S[C@H](c3cccc(Cl)c3)C2)c1 ZINC000040425341 208252495 /nfs/dbraw/zinc/25/24/95/208252495.db2.gz MBNHLRSXXLXAGA-NRFANRHFSA-N -1 3 365.885 6.404 1 0 FKAFHM COc1cc(/C(F)=C\c2cc3sccc3c([O-])c2)cc(OC)c1OC ZINC000040879187 205083948 /nfs/dbraw/zinc/08/39/48/205083948.db2.gz JUIMHHKELVWZEV-MKMNVTDBSA-N -1 3 360.406 5.100 1 0 FKAFHM CC(C)=CCc1c([O-])cc2c(c1/C=C/c1ccccc1)C[C@@H](O)C(C)(C)O2 ZINC000040892302 205084252 /nfs/dbraw/zinc/08/42/52/205084252.db2.gz KKSDBZMBXBGTRS-ABSORMQESA-N -1 3 364.485 5.146 1 0 FKAFHM FC(F)(F)c1cnc([N-]c2nc(-c3ccccn3)cs2)c(Cl)c1 ZINC000040916634 208274632 /nfs/dbraw/zinc/27/46/32/208274632.db2.gz JZFSHWNLSKVTCR-UHFFFAOYSA-N -1 3 356.760 5.016 1 0 FKAFHM CC(=O)c1c(Nc2ccc(C(C)(C)C)cc2)[n-]c2c(F)ccc(F)c2c1=O ZINC000040950180 205085324 /nfs/dbraw/zinc/08/53/24/205085324.db2.gz SUVKDTBENLRJBS-UHFFFAOYSA-N -1 3 370.399 5.050 1 0 FKAFHM COc1ccccc1[C@@H]1CC(c2cccc([O-])c2)=Nc2ccccc2S1 ZINC000040973771 208277919 /nfs/dbraw/zinc/27/79/19/208277919.db2.gz PVYNAGGLIAVILG-QFIPXVFZSA-N -1 3 361.466 5.759 1 0 FKAFHM COc1ccc([C@@H]2CC(c3cccc([O-])c3)=Nc3ccccc3S2)cc1 ZINC000040973775 205086512 /nfs/dbraw/zinc/08/65/12/205086512.db2.gz ZYVHLPYWOHGTDC-QFIPXVFZSA-N -1 3 361.466 5.759 1 0 FKAFHM [O-]c1cccc(C2=Nc3ccccc3S[C@H](c3ccc(Cl)cc3)C2)c1 ZINC000040975527 205086683 /nfs/dbraw/zinc/08/66/83/205086683.db2.gz GJRNUXBFTTXFHD-NRFANRHFSA-N -1 3 365.885 6.404 1 0 FKAFHM O=c1oc(-c2ccc(O)cc2)cc(-c2ccccc2)c1-c1ccc([O-])cc1 ZINC000040977325 208278932 /nfs/dbraw/zinc/27/89/32/208278932.db2.gz PVHKIFWJOYXHMU-UHFFFAOYSA-N -1 3 356.377 5.052 1 0 FKAFHM COc1ccc(-c2cc(-c3ccccc3)c(-c3ccc([O-])cc3)c(=O)o2)cc1 ZINC000040979585 208278874 /nfs/dbraw/zinc/27/88/74/208278874.db2.gz RRCIYPVEWMOCQC-UHFFFAOYSA-N -1 3 370.404 5.355 1 0 FKAFHM CC(C)(C)c1ccc(-c2ccccc2CNC(=O)c2cccc([O-])c2)cc1 ZINC000045229728 205119228 /nfs/dbraw/zinc/11/92/28/205119228.db2.gz WSARICYEDTVKOF-UHFFFAOYSA-N -1 3 359.469 5.287 1 0 FKAFHM CN1CCc2cc(Cl)c([O-])cc2[C@@H]1Cc1ccc(Cl)cc1Cl ZINC000045257608 205119824 /nfs/dbraw/zinc/11/98/24/205119824.db2.gz ANSPOQSLVFCMFC-INIZCTEOSA-N -1 3 356.680 5.124 1 0 FKAFHM CC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccc([O-])c(F)c1)N2 ZINC000049017356 221016846 /nfs/dbraw/zinc/01/68/46/221016846.db2.gz VIKMOIOVJVDVQY-JHVJFLLYSA-N -1 3 355.453 5.463 1 0 FKAFHM [O-]c1ccc(C2=Nc3ccccc3S[C@H](c3ccccc3Cl)C2)cc1 ZINC000049109525 221019199 /nfs/dbraw/zinc/01/91/99/221019199.db2.gz CPFFKDKUQAVLKM-NRFANRHFSA-N -1 3 365.885 6.404 1 0 FKAFHM [O-]c1ccc(C2=Nc3ccccc3S[C@@H](c3ccccc3Cl)C2)cc1 ZINC000049109527 205168579 /nfs/dbraw/zinc/16/85/79/205168579.db2.gz CPFFKDKUQAVLKM-OAQYLSRUSA-N -1 3 365.885 6.404 1 0 FKAFHM COc1cccc([C@@H]2CC(c3ccc([O-])cc3)=Nc3ccccc3S2)c1 ZINC000049112737 221019234 /nfs/dbraw/zinc/01/92/34/221019234.db2.gz MWVJGYDTYUJMMS-QFIPXVFZSA-N -1 3 361.466 5.759 1 0 FKAFHM O=c1c(-c2ccc([O-])cc2)coc2cccc(OCC3CCCCC3)c12 ZINC000049803819 211894850 /nfs/dbraw/zinc/89/48/50/211894850.db2.gz ZBPRFMSQYTURQA-UHFFFAOYSA-N -1 3 350.414 5.125 1 0 FKAFHM CCCCCCC(C)(C)c1cc([O-])c2c(c1)OC(=O)CC1=C2C[C@H](C)CC1 ZINC000059944359 221128407 /nfs/dbraw/zinc/12/84/07/221128407.db2.gz LSFAPUUSJYJVHB-MRXNPFEDSA-N -1 3 370.533 6.523 1 0 FKAFHM CCCCCCC(C)(C)c1cc([O-])c2c(c1)OC(=O)CC1=C2C[C@@H](C)CC1 ZINC000059944361 212018818 /nfs/dbraw/zinc/01/88/18/212018818.db2.gz LSFAPUUSJYJVHB-INIZCTEOSA-N -1 3 370.533 6.523 1 0 FKAFHM O=C(Nc1nc2c(cccc2[O-])s1)Nc1ccccc1-c1ccccc1 ZINC000063539431 205294529 /nfs/dbraw/zinc/29/45/29/205294529.db2.gz FWQLGWJRPGEROE-UHFFFAOYSA-N -1 3 361.426 5.313 1 0 FKAFHM C/C=C/C=C/C(=O)Nc1ccc(Oc2ccc(Cl)cc2Cl)c([O-])c1 ZINC000064553844 212040064 /nfs/dbraw/zinc/04/00/64/212040064.db2.gz CPKNZNHZSRMQEX-MQQKCMAXSA-N -1 3 364.228 5.562 1 0 FKAFHM Cc1csc(-c2nc(C(F)(F)F)[n-]c2-c2ccc3ncsc3c2)n1 ZINC000095561891 209081049 /nfs/dbraw/zinc/08/10/49/209081049.db2.gz UVCNMWPNXWHUCS-UHFFFAOYSA-N -1 3 366.393 5.137 1 0 FKAFHM Cc1csc(-c2[n-]c(C(F)(F)F)nc2-c2ccc3ncsc3c2)n1 ZINC000095561891 209081046 /nfs/dbraw/zinc/08/10/46/209081046.db2.gz UVCNMWPNXWHUCS-UHFFFAOYSA-N -1 3 366.393 5.137 1 0 FKAFHM [O-]c1ccc(/C(=C(/F)c2cccc(C(F)(F)F)c2)c2ccccc2)cc1 ZINC000096903471 209160290 /nfs/dbraw/zinc/16/02/90/209160290.db2.gz XJOUGYUNFQGCQZ-FMQUCBEESA-N -1 3 358.334 6.297 1 0 FKAFHM COc1ccc(C(=O)c2c(-c3ccc(OC)cc3)oc3cccc([O-])c32)cc1 ZINC000096922068 222139886 /nfs/dbraw/zinc/13/98/86/222139886.db2.gz OHIBDEZWRQPUNQ-UHFFFAOYSA-N -1 3 374.392 5.054 1 0 FKAFHM CCOc1ccc2ccccc2c1C(=O)c1c(C2CC2)oc2cccc([O-])c21 ZINC000096922073 222139863 /nfs/dbraw/zinc/13/98/63/222139863.db2.gz ZQPCUJHTFHPNNR-UHFFFAOYSA-N -1 3 372.420 5.799 1 0 FKAFHM CC(C)[C@@H]1C([O-])=C(c2ccc3ccccc3c2)C(=O)N1Cc1ccsc1 ZINC000101731916 209229478 /nfs/dbraw/zinc/22/94/78/209229478.db2.gz SGTDVYJWFFKLLN-HXUWFJFHSA-N -1 3 363.482 5.237 1 0 FKAFHM CC(C)[C@H]1C([O-])=C(c2ccc3ccccc3c2)C(=O)N1Cc1ccsc1 ZINC000101731921 222281537 /nfs/dbraw/zinc/28/15/37/222281537.db2.gz SGTDVYJWFFKLLN-FQEVSTJZSA-N -1 3 363.482 5.237 1 0 FKAFHM O=C1C=C([O-])CC(c2cc(-c3cccc(Cl)c3)cc(C(F)(F)F)c2)C1 ZINC000102974572 222316346 /nfs/dbraw/zinc/31/63/46/222316346.db2.gz UXXPYGNIHNTLCJ-UHFFFAOYSA-N -1 3 366.766 5.432 1 0 FKAFHM S=c1[n-]c2c(c(=S)[nH]1)[C@H](c1ccccc1)c1ccc3ccccc3c1O2 ZINC000103290835 209252598 /nfs/dbraw/zinc/25/25/98/209252598.db2.gz XNVMBVJNYWEIFC-MRXNPFEDSA-N -1 3 374.490 6.241 1 0 FKAFHM S=c1[n-]c2c(c(=S)[nH]1)[C@H](c1ccccc1)c1c(ccc3ccccc31)O2 ZINC000103290839 209252473 /nfs/dbraw/zinc/25/24/73/209252473.db2.gz JTWKDJAZKVUSDU-MRXNPFEDSA-N -1 3 374.490 6.241 1 0 FKAFHM