smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCC(=O)c1c2c(c(O)c3c([C@@H](O)CC)cc(=O)oc13)C=CC(C)(C)O2 ZINC000014765959 291080587 /nfs/dbraw/zinc/08/05/87/291080587.db2.gz GMJLNBCEVMSTTL-ZDUSSCGKSA-N 0 2 372.417 4.109 1 0 biogenic,in-vitro FIAFLN COc1cc2[nH]c(=S)n([C@H]3CCCc4ccccc43)c(=O)c2cc1OC ZINC000002974254 204072050 /nfs/dbraw/zinc/07/20/50/204072050.db2.gz YVQBWZODVNNESY-INIZCTEOSA-N 0 2 368.458 4.002 1 0 FIAFLN O=S(=O)(c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(F)(F)CF ZINC000040641129 205075052 /nfs/dbraw/zinc/07/50/52/205075052.db2.gz CXQWROXUIYGEHU-UHFFFAOYSA-N 0 2 366.364 4.080 1 0 FIAFLN COc1cc(OC)c(C(=O)c2cccc(Cl)c2)c(O)c1Br ZINC000103201808 205987394 /nfs/dbraw/zinc/98/73/94/205987394.db2.gz UGAQLDFAPGIKFM-UHFFFAOYSA-N 0 2 371.614 4.056 1 0 FIAFLN COc1c(O)cc(-c2coc3cc(O)ccc3c2=O)cc1CC=C(C)C ZINC000014819476 291081039 /nfs/dbraw/zinc/08/10/39/291081039.db2.gz CEXYMYPXHMUTTJ-UHFFFAOYSA-N 0 2 352.386 4.389 1 0 biogenic,in-vitro FIAFLN Cc1ccc2oc(NS(=O)(=O)c3cc(Cl)ccc3Cl)nc2c1 ZINC000036241891 205009319 /nfs/dbraw/zinc/00/93/19/205009319.db2.gz VDODPUVKPJPZMP-UHFFFAOYSA-N 0 2 357.218 4.244 1 0 FIAFLN O=S(=O)(c1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)[nH]1)C(F)F ZINC000040505136 205071184 /nfs/dbraw/zinc/07/11/84/205071184.db2.gz BCJXNNNYWHIYKN-UHFFFAOYSA-N 0 2 370.327 4.018 1 0 FIAFLN Cc1cc(-c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)c(C)c(C)[nH+]1 ZINC000026572705 204852335 /nfs/dbraw/zinc/85/23/35/204852335.db2.gz JRLNLETYDLLGIU-UHFFFAOYSA-N 0 2 366.392 4.161 1 0 FIAFLN Cc1[nH]n(-c2nc3cc(C(C)(C)C)ccc3[nH]2)c(=O)c1Cc1ccccc1 ZINC000169330067 206251404 /nfs/dbraw/zinc/25/14/04/206251404.db2.gz OMTJOKFMSSRTDW-UHFFFAOYSA-N 0 2 360.461 4.239 1 0 FIAFLN Cc1[nH]n(-c2nc3ccc(C(C)(C)C)cc3[nH]2)c(=O)c1Cc1ccccc1 ZINC000169330067 206251409 /nfs/dbraw/zinc/25/14/09/206251409.db2.gz OMTJOKFMSSRTDW-UHFFFAOYSA-N 0 2 360.461 4.239 1 0 FIAFLN Cc1ccc2[nH+]c(-c3ccc(NC(=O)c4ccccc4C(=O)[O-])cc3)cn2c1 ZINC000038558426 205040940 /nfs/dbraw/zinc/04/09/40/205040940.db2.gz DEQMSMTUSGDCRS-UHFFFAOYSA-N 0 2 371.396 4.260 1 0 FIAFLN COc1cc(=O)c2c(O)c(CC=C(C)C)c(-c3ccc(O)cc3O)oc-2c1 ZINC000014762741 574413642 /nfs/dbraw/zinc/41/36/42/574413642.db2.gz CTCHDPAJHVDPRN-UHFFFAOYSA-N 0 2 368.385 4.094 1 0 endogenous,in-man FIAFLN COc1cc(O)c2c(c1)oc(-c1ccc(O)cc1O)c(CC=C(C)C)c2=O ZINC000014762741 574413643 /nfs/dbraw/zinc/41/36/43/574413643.db2.gz CTCHDPAJHVDPRN-UHFFFAOYSA-N 0 2 368.385 4.094 1 0 endogenous,in-man FIAFLN CC1(C)C=Cc2c(O)c3c(cc2O1)occ(-c1ccc2c(c1)OCO2)c3=O ZINC000006050187 560204856 /nfs/dbraw/zinc/20/48/56/560204856.db2.gz KGSSUTVUTPLSQW-UHFFFAOYSA-N 0 2 364.353 4.079 1 0 in-vitro FIAFLN CCn1cc(C(=O)O)c(=O)c2cc(Nc3cccc(Cl)c3F)ccc21 ZINC000040976318 205086659 /nfs/dbraw/zinc/08/66/59/205086659.db2.gz CIHHBHCZUILBGV-UHFFFAOYSA-N 0 2 360.772 4.256 1 0 FIAFLN Cc1cccc2oc(NS(=O)(=O)c3cc(Cl)ccc3Cl)nc21 ZINC000040556666 205071989 /nfs/dbraw/zinc/07/19/89/205071989.db2.gz XZPUEHXSJYHGFS-UHFFFAOYSA-N 0 2 357.218 4.244 1 0 FIAFLN O=c1nc(CNc2cccc(O)c2)[nH]c2c3cc(Cl)ccc3sc21 ZINC000045286703 205119126 /nfs/dbraw/zinc/11/91/26/205119126.db2.gz RLPCQQSZTQVWAR-UHFFFAOYSA-N 0 2 357.822 4.109 1 0 FIAFLN CC1=NN([C@H]2C[C@@H](C(F)(F)F)Nc3c2cccc3C(F)(F)F)C(=O)C1 ZINC000064274780 205297802 /nfs/dbraw/zinc/29/78/02/205297802.db2.gz SQRHLGYXTXOMII-QWRGUYRKSA-N 0 2 365.277 4.101 1 0 FIAFLN Cc1ccc2nc(NS(=O)(=O)c3cc(Cl)ccc3Cl)oc2c1 ZINC000036241901 208151687 /nfs/dbraw/zinc/15/16/87/208151687.db2.gz HOJNFSFZOFBXES-UHFFFAOYSA-N 0 2 357.218 4.244 1 0 FIAFLN CC(C)=CCc1c(O)cc2occ(-c3ccc4c(c3)OCO4)c(O)c-2c1=O ZINC000006293608 560205486 /nfs/dbraw/zinc/20/54/86/560205486.db2.gz FTBGFGQPUMCUSC-UHFFFAOYSA-N 0 2 366.369 4.109 1 0 in-vitro FIAFLN COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3O)oc2c1CC=C(C)C ZINC000001651169 571680773 /nfs/dbraw/zinc/68/07/73/571680773.db2.gz RZVNDYZVNDJBPR-UHFFFAOYSA-N 0 2 368.385 4.094 1 0 endogenous,in-man FIAFLN Cc1cccc(Sc2c(C)[nH]c(S(=O)(=O)c3ccccc3)cc2=O)c1 ZINC000040848057 208271821 /nfs/dbraw/zinc/27/18/21/208271821.db2.gz HKMLGPVNAOAOIR-UHFFFAOYSA-N 0 2 371.483 4.388 1 0 FIAFLN Cc1ccc(S(=O)(=O)c2cc(=O)c(Sc3ccccc3)c(C)[nH]2)cc1 ZINC000040379569 208249477 /nfs/dbraw/zinc/24/94/77/208249477.db2.gz QDXNNZJHLNQYRP-UHFFFAOYSA-N 0 2 371.483 4.388 1 0 FIAFLN CS(=O)(=O)c1nc(-c2ccccc2)c(-c2ccc(Cl)c(Cl)c2)[nH]1 ZINC000040639838 208261954 /nfs/dbraw/zinc/26/19/54/208261954.db2.gz OIAVESAJSWVMNW-UHFFFAOYSA-N 0 2 367.257 4.454 1 0 FIAFLN CS(=O)(=O)c1nc(-c2ccc(Cl)c(Cl)c2)c(-c2ccccc2)[nH]1 ZINC000040639838 208261963 /nfs/dbraw/zinc/26/19/63/208261963.db2.gz OIAVESAJSWVMNW-UHFFFAOYSA-N 0 2 367.257 4.454 1 0 FIAFLN O=C(O)c1cn(Cc2ccc(-c3ccccc3)cc2)c2ccccc2c1=O ZINC000045392397 208332921 /nfs/dbraw/zinc/33/29/21/208332921.db2.gz OBGQXKXUFQHOCB-UHFFFAOYSA-N 0 2 355.393 4.415 1 0 FIAFLN CC(C)=CCc1cc2c(=O)cc(-c3ccc4c(c3)OCO4)oc2cc1O ZINC000005159018 560201016 /nfs/dbraw/zinc/20/10/16/560201016.db2.gz MHTMKSFNYLNWIM-UHFFFAOYSA-N 0 2 350.370 4.403 1 0 biogenic,in-vitro FIAFLN O=c1c2ccc(O)cc2oc(Cc2ccc(O)cc2)c1Cc1ccccc1 ZINC000013797589 207486076 /nfs/dbraw/zinc/48/60/76/207486076.db2.gz IXNQRWRQSPFVDY-UHFFFAOYSA-N 0 2 358.393 4.386 1 0 FIAFLN COc1cc(C(O)=CC(=O)c2ccccc2)c(OC)c2c1OC(C)(C)C=C2 ZINC000103566850 291081547 /nfs/dbraw/zinc/08/15/47/291081547.db2.gz KSNFJIUIVUPMCO-UHFFFAOYSA-N 0 2 366.413 4.344 1 0 biogenic,in-vitro FIAFLN O=c1nc(COc2cccc(O)c2)[nH]c2c3cc(Cl)ccc3sc21 ZINC000045287038 208329000 /nfs/dbraw/zinc/32/90/00/208329000.db2.gz SARSRHFTCLKGJD-UHFFFAOYSA-N 0 2 358.806 4.076 1 0 FIAFLN COc1cc(-c2coc3cc(O)ccc3c2=O)c(O)c2c1OC(C)(C)C=C2 ZINC000014658666 291081550 /nfs/dbraw/zinc/08/15/50/291081550.db2.gz JECXZJYJOHFHOZ-UHFFFAOYSA-N 0 2 366.369 4.064 1 0 biogenic,in-vitro FIAFLN COc1cc(-c2coc3cc(O)ccc3c2=O)c(O)c(CC=C(C)C)c1O ZINC000014762949 291081512 /nfs/dbraw/zinc/08/15/12/291081512.db2.gz SQUYMJWQUIVZPN-UHFFFAOYSA-N 0 2 368.385 4.094 1 0 biogenic,in-vitro FIAFLN O=c1c2c([nH]n1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CCS2 ZINC000013536726 211036931 /nfs/dbraw/zinc/03/69/31/211036931.db2.gz LXSJWKBXINRCBS-UHFFFAOYSA-N 0 2 354.275 4.264 1 0 FIAFLN COc1ccc(/C(O)=C/c2nc3ccccc3n(-c3ccccc3)c2=O)cc1 ZINC000101865042 222286083 /nfs/dbraw/zinc/28/60/83/222286083.db2.gz JSUJUKDCTFAOHG-JCMHNJIXSA-N 0 2 370.408 4.450 1 0 aggregator FIAFLN Cc1cc(C(=O)Nc2cccc3c2Cc2c(-c4ccsc4)n[nH]c2-3)no1 ZINC000028896729 581092837 /nfs/dbraw/zinc/09/28/37/581092837.db2.gz CJSUPKJJDMWUPB-UHFFFAOYSA-N 0 2 362.414 4.258 1 0 FIAFLN Cc1cc(C(=O)Nc2cccc3c2Cc2c-3n[nH]c2-c2ccsc2)no1 ZINC000028896729 581092838 /nfs/dbraw/zinc/09/28/38/581092838.db2.gz CJSUPKJJDMWUPB-UHFFFAOYSA-N 0 2 362.414 4.258 1 0 FIAFLN Cc1ccc(Nc2cnccc2NS(=O)(=O)C(F)(F)F)cc1Cl ZINC000103266650 222330898 /nfs/dbraw/zinc/33/08/98/222330898.db2.gz WYVGTVJHYRLPIO-UHFFFAOYSA-N 0 2 365.764 4.049 1 0 FIAFLN C[C@H](c1cccc2ccccc21)n1c(O)cc(=O)n(C2CCCC2)c1=O ZINC000101678085 222281116 /nfs/dbraw/zinc/28/11/16/222281116.db2.gz FAVQHQUCWSUTEZ-CQSZACIVSA-N 0 2 350.418 4.024 1 0 FIAFLN C[C@H](c1cccc2ccccc21)n1c(=O)cc(O)n(C2CCCC2)c1=O ZINC000101678085 222281120 /nfs/dbraw/zinc/28/11/20/222281120.db2.gz FAVQHQUCWSUTEZ-CQSZACIVSA-N 0 2 350.418 4.024 1 0 FIAFLN CC1=NN([C@@H]2C[C@@H](C(F)(F)F)Nc3c2cccc3C(F)(F)F)C(=O)C1 ZINC000064274778 212036649 /nfs/dbraw/zinc/03/66/49/212036649.db2.gz SQRHLGYXTXOMII-MNOVXSKESA-N 0 2 365.277 4.101 1 0 FIAFLN COc1cc(C)c2c(c1C)OC(=O)c1c(C)c(Cl)c(O)c(C=O)c1O2 ZINC000001629865 210179075 /nfs/dbraw/zinc/17/90/75/210179075.db2.gz LVGKNESDSKGROR-UHFFFAOYSA-N 0 2 362.765 4.117 1 0 FIAFLN O=S1(=O)Nc2c(ccc3cccnc32)-c2cc(C(F)(F)F)ccc21 ZINC000013817928 211061048 /nfs/dbraw/zinc/06/10/48/211061048.db2.gz CELCJNIQYYQLHB-UHFFFAOYSA-N 0 2 350.321 4.035 1 0 FIAFLN COc1ccc2c(c1)sc1nc(=O)c(-c3c(C)cc(C)cc3C)c(O)n21 ZINC000017112038 211178869 /nfs/dbraw/zinc/17/88/69/211178869.db2.gz SNDZHLYNQZVYBG-UHFFFAOYSA-N 0 2 366.442 4.216 3 0 FIAFLN C[C@H](SC1=Nc2ccc(Cl)cc2S(=O)(=O)N1)c1ccccc1 ZINC000071330134 221343848 /nfs/dbraw/zinc/34/38/48/221343848.db2.gz VOAGEJFKUAJMTE-JTQLQIEISA-N 0 2 352.868 4.305 1 0 FIAFLN Cc1ccc2ccc3c(c2n1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1-3 ZINC000013815945 220097043 /nfs/dbraw/zinc/09/70/43/220097043.db2.gz MXKZFNJSAXLWNC-UHFFFAOYSA-N 0 2 364.348 4.343 1 0 FIAFLN O=S1(=O)Nc2c(cc(Cl)c3ccc(Cl)nc32)-c2ccccc21 ZINC000013815819 220097332 /nfs/dbraw/zinc/09/73/32/220097332.db2.gz OMIZZMNUTMTZHK-UHFFFAOYSA-N 0 2 351.214 4.323 1 0 FIAFLN CC1=NN([C@@H]2C[C@H](C(F)(F)F)Nc3c2cccc3C(F)(F)F)C(=O)C1 ZINC000064274776 221145967 /nfs/dbraw/zinc/14/59/67/221145967.db2.gz SQRHLGYXTXOMII-GHMZBOCLSA-N 0 2 365.277 4.101 1 0 FIAFLN C[C@@H](SC1=Nc2ccc(Cl)cc2S(=O)(=O)N1)c1ccccc1 ZINC000071330135 221343643 /nfs/dbraw/zinc/34/36/43/221343643.db2.gz VOAGEJFKUAJMTE-SNVBAGLBSA-N 0 2 352.868 4.305 1 0 FIAFLN C=Cc1cc(O)c(Br)c2nc(-c3ccc(O)c(F)c3)oc21 ZINC000013583734 220076932 /nfs/dbraw/zinc/07/69/32/220076932.db2.gz OWJBLZLBZZVCHZ-UHFFFAOYSA-N 0 2 350.143 4.451 1 0 FIAFLN OCc1ccc(-c2cc(Br)c(O)c(Br)c2)cc1 ZINC000029412234 220604187 /nfs/dbraw/zinc/60/41/87/220604187.db2.gz WTWDFYHCMOLSRI-UHFFFAOYSA-N 0 2 358.029 4.077 1 0 FIAFLN O=C(O)c1cn(Cc2ccc(-c3ccccc3)cc2)c2sccc2c1=O ZINC000049068068 221017928 /nfs/dbraw/zinc/01/79/28/221017928.db2.gz OHQQYIMZEFQMQZ-UHFFFAOYSA-N 0 2 361.422 4.477 1 0 FIAFLN O=c1c2ccc(O)cc2oc(Oc2ccc(O)cc2)c1-c1ccc(O)cc1 ZINC000013489431 220069601 /nfs/dbraw/zinc/06/96/01/220069601.db2.gz GKHHBTLBBYIXLF-UHFFFAOYSA-N 0 2 362.337 4.369 1 0 FIAFLN CC(C)=CCc1c(=O)cc2oc(Oc3ccc(O)cc3)cc(O)c-2c1O ZINC000014814670 291080174 /nfs/dbraw/zinc/08/01/74/291080174.db2.gz CGFVPOAVSIYUCQ-UHFFFAOYSA-N 0 2 354.358 4.211 1 0 biogenic,in-vitro FIAFLN COc1ccc(-c2coc3cc4c(c(O)c3c2=O)C=CC(C)(C)O4)cc1O ZINC000013311974 291082183 /nfs/dbraw/zinc/08/21/83/291082183.db2.gz XEOFUBPZBRENSE-UHFFFAOYSA-N 0 2 366.369 4.064 1 0 biogenic,in-vitro FIAFLN CC1=NN([C@H]2C[C@H](C(F)(F)F)Nc3c2cccc3C(F)(F)F)C(=O)C1 ZINC000058511474 221120907 /nfs/dbraw/zinc/12/09/07/221120907.db2.gz SQRHLGYXTXOMII-WDEREUQCSA-N 0 2 365.277 4.101 1 0 FIAFLN O=C(O)c1cn(C/C=C/c2ccc(Cl)cc2)c2c(F)cccc2c1=O ZINC000071335379 221343856 /nfs/dbraw/zinc/34/38/56/221343856.db2.gz DYZZCTWEHLUWPF-NSCUHMNNSA-N 0 2 357.768 4.206 1 0 FIAFLN