smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(/C=N/n2cnc3c4cc(Br)ccc4nc-3c2[O-])cc1CN1CCOCC1 ZINC000008829129 562955023 /nfs/dbraw/zinc/95/50/23/562955023.db2.gz OUTQVWPKCYYSKO-RPPGKUMJSA-N -1 1 496.365 3.727 1 30 JHEFMM CC(C)Oc1c(Br)c(Br)n(-c2ccccc2)c1C(=O)Nc1nn[n-]n1 ZINC000026269149 563025021 /nfs/dbraw/zinc/02/50/21/563025021.db2.gz ILUORNVDZGGJAK-UHFFFAOYSA-N -1 1 470.125 3.939 1 30 JHEFMM COCCCc1sc(S(=O)(=O)N=C([O-])Nc2ncc(Br)s2)cc1C ZINC000045336330 563190239 /nfs/dbraw/zinc/19/02/39/563190239.db2.gz JDPUXQSKWRFVOE-UHFFFAOYSA-N -1 1 454.393 3.569 1 30 JHEFMM COCCCc1sc(S(=O)(=O)[N-]C(=O)Nc2ncc(Br)s2)cc1C ZINC000045336330 563190240 /nfs/dbraw/zinc/19/02/40/563190240.db2.gz JDPUXQSKWRFVOE-UHFFFAOYSA-N -1 1 454.393 3.569 1 30 JHEFMM CCCCCCCCCCCCCCCOC[C@@H](O)CO[P@](=O)([O-])OC[C@H](O)CO ZINC000043562032 563170453 /nfs/dbraw/zinc/17/04/53/563170453.db2.gz LGRMNMKRPIMXRT-NHCUHLMSSA-N -1 1 456.557 3.942 1 30 JHEFMM COc1ccc(/C=N\N=C2/NC(=O)C(CC(=O)[O-])S2)cc1OCc1ccc(Cl)cc1Cl ZINC000033430887 523458684 /nfs/dbraw/zinc/45/86/84/523458684.db2.gz RPQLSLJHTBQUJZ-KAHAXHNDSA-N -1 1 482.345 3.977 1 30 JHEFMM O=C([O-])c1ccccc1NS(=O)(=O)c1ccc(N=NCc2ccccc2F)c([N+](=O)[O-])c1 ZINC000033366799 526398220 /nfs/dbraw/zinc/39/82/20/526398220.db2.gz OTRJEGJIBJRFQN-UUYOSTAYSA-N -1 1 458.427 3.679 1 30 JHEFMM C=CCc1c2c(ccc1OCCC[P@](=O)([O-])O)n(Cc1ccccc1)c(CC)c2CC(N)=O ZINC000013605131 562978658 /nfs/dbraw/zinc/97/86/58/562978658.db2.gz BBPAHYVIIUYPMG-UHFFFAOYSA-N -1 1 470.506 3.955 1 30 JHEFMM CS(=O)(=O)[N-]C(=O)NCCc1c2cc(Br)ccc2[nH]c1-c1ccc(F)cc1 ZINC000029041486 563091746 /nfs/dbraw/zinc/09/17/46/563091746.db2.gz ASQXPPFKSBAWCP-UHFFFAOYSA-N -1 1 454.321 3.742 1 30 JHEFMM CS(=O)(=O)N=C([O-])NCCc1c2cc(Br)ccc2[nH]c1-c1ccc(F)cc1 ZINC000029041486 563091747 /nfs/dbraw/zinc/09/17/47/563091747.db2.gz ASQXPPFKSBAWCP-UHFFFAOYSA-N -1 1 454.321 3.742 1 30 JHEFMM O=C1c2[nH]cc3c2C(=NCC3)C=C1NCCc1cc(Br)c([O-])c(Br)c1 ZINC000028895442 563085713 /nfs/dbraw/zinc/08/57/13/563085713.db2.gz DUWMVFWSIRWSBW-UHFFFAOYSA-N -1 1 465.145 3.503 1 30 JHEFMM Cc1ccc(-c2ccc(=O)n(-c3ccc(S(=O)(=O)[N-]C(=O)NC4CCCCC4)cc3)n2)cc1 ZINC000043019101 563164791 /nfs/dbraw/zinc/16/47/91/563164791.db2.gz OFFYPFKOLWBHJC-UHFFFAOYSA-N -1 1 466.563 3.733 1 30 JHEFMM Cc1ccc(-c2ccc(=O)n(-c3ccc(S(=O)(=O)N=C([O-])NC4CCCCC4)cc3)n2)cc1 ZINC000043019101 563164793 /nfs/dbraw/zinc/16/47/93/563164793.db2.gz OFFYPFKOLWBHJC-UHFFFAOYSA-N -1 1 466.563 3.733 1 30 JHEFMM CCCCCCCCCCCCCCCOC[C@@H](O)CO[P@](=O)([O-])OC[C@@H](O)CO ZINC000043562018 563170378 /nfs/dbraw/zinc/17/03/78/563170378.db2.gz LGRMNMKRPIMXRT-LEWJYISDSA-N -1 1 456.557 3.942 1 30 JHEFMM COc1ccc(/C=N\N=C2/NC(=O)C(CC(=O)[O-])S2)cc1OCc1ccc(Cl)cc1Cl ZINC000033430884 523458230 /nfs/dbraw/zinc/45/82/30/523458230.db2.gz RPQLSLJHTBQUJZ-LFNBSXNCSA-N -1 1 482.345 3.977 1 30 JHEFMM CC(=O)Nc1nc(C)c(S(=O)(=O)[N-]C(=O)N2c3ccccc3CCc3ccccc32)s1 ZINC000006017982 562936382 /nfs/dbraw/zinc/93/63/82/562936382.db2.gz KNKOOUJHJGHGGO-UHFFFAOYSA-N -1 1 456.549 3.950 1 30 JHEFMM CC(=O)Nc1nc(C)c(S(=O)(=O)N=C([O-])N2c3ccccc3CCc3ccccc32)s1 ZINC000006017982 562936383 /nfs/dbraw/zinc/93/63/83/562936383.db2.gz KNKOOUJHJGHGGO-UHFFFAOYSA-N -1 1 456.549 3.950 1 30 JHEFMM NC(=[NH2+])c1ccc2nc(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccccc4CS)c3O)[nH]c2c1 ZINC000028570002 563070588 /nfs/dbraw/zinc/07/05/88/563070588.db2.gz LRTUWBVINGXQCQ-MRXNPFEDSA-N -1 1 490.541 3.959 1 30 JHEFMM C[C@@H](CNC(=O)c1cc(Br)ccc1[O-])/N=C/c1cc(Br)ccc1O ZINC000049070051 563201156 /nfs/dbraw/zinc/20/11/56/563201156.db2.gz DPIXRJWNRYFAHA-YPZZKDGISA-N -1 1 456.134 3.860 1 30 JHEFMM COc1nccnc1[N-]S(=O)(=O)c1ccc(N=Cc2c(C)[nH]n(-c3ccc(C)c(C)c3)c2=O)cc1 ZINC000013483056 562967493 /nfs/dbraw/zinc/96/74/93/562967493.db2.gz NPMQQPZLEBASQD-MZJWZYIUSA-N -1 1 492.561 3.853 1 30 JHEFMM CCOC(=O)c1c2c(sc1NC(=O)[N-]S(=O)(=O)N1CCCCCC1)CC(C)(C)CC2 ZINC000028565369 563069387 /nfs/dbraw/zinc/06/93/87/563069387.db2.gz ZFIIHLHNNWIGBS-UHFFFAOYSA-N -1 1 457.618 3.886 1 30 JHEFMM O=C(NCCc1ccc(-c2ccccc2)cc1)[C@H](CC#Cc1ccc(F)cc1F)NC[P@@](=O)([O-])O ZINC000013779386 562991519 /nfs/dbraw/zinc/99/15/19/562991519.db2.gz JWOKQGCIQICHIX-VWLOTQADSA-N -1 1 498.466 3.826 1 30 JHEFMM C=C(C)[C@@H](O)CC/C(C)=C/Cc1c([O-])cc2c(c1O)C(=O)[C@H](O)[C@@H](c1ccc(O)c(OC)c1)O2 ZINC000028965865 563089299 /nfs/dbraw/zinc/08/92/99/563089299.db2.gz IMLYVWIWEAZRNK-ZALOCXOGSA-N -1 1 470.518 3.695 1 30 JHEFMM COc1nccnc1[N-]S(=O)(=O)c1ccc(N=Cc2c(C)[nH]n(-c3ccc(Cl)cc3)c2=O)cc1 ZINC000013126086 562961439 /nfs/dbraw/zinc/96/14/39/562961439.db2.gz APCKIOGGMRCAPN-LGJNPRDNSA-N -1 1 498.952 3.890 1 30 JHEFMM Cc1noc(NS(=O)(=O)c2ccsc2/C(Cc2ccc3c(c2)OCO3)=N\[O-])c1Cl ZINC000013815682 562996342 /nfs/dbraw/zinc/99/63/42/562996342.db2.gz UJBLJIFGPDCDRT-ODLFYWEKSA-N -1 1 455.901 3.648 1 30 JHEFMM CCOc1ccc(CN=Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000059352982 195397854 /nfs/dbraw/zinc/39/78/54/195397854.db2.gz PVYHZQVGZSMFMZ-UCQKPKSFSA-N -1 1 484.490 3.939 1 30 JHEFMM COc1c2ccoc2c(OC)c2occ(S(=O)(=O)[N-]C(=O)Nc3ccc(Cl)cc3)c(=O)c12 ZINC000001639093 562922121 /nfs/dbraw/zinc/92/21/21/562922121.db2.gz JZAAKSWCNUGBMT-UHFFFAOYSA-N -1 1 478.866 3.925 1 30 JHEFMM COc1c2ccoc2c(OC)c2occ(S(=O)(=O)N=C([O-])Nc3ccc(Cl)cc3)c(=O)c12 ZINC000001639093 562922122 /nfs/dbraw/zinc/92/21/22/562922122.db2.gz JZAAKSWCNUGBMT-UHFFFAOYSA-N -1 1 478.866 3.925 1 30 JHEFMM CN1C(=S)[N-]C(=O)/C1=C\c1cn(CCCCCOc2ccc(/C(N)=N/O)cc2)c2ccccc12 ZINC000043023855 563165240 /nfs/dbraw/zinc/16/52/40/563165240.db2.gz WCAIZCCWYRRTES-PXLXIMEGSA-N -1 1 477.590 3.673 1 30 JHEFMM O=C([N-]S(=O)(=O)c1ccc(-n2nc(-c3ccc(Cl)cc3)ccc2=O)cc1)NCc1ccccc1 ZINC000043020744 563165001 /nfs/dbraw/zinc/16/50/01/563165001.db2.gz NQDZMLAOONQNEY-UHFFFAOYSA-N -1 1 494.960 3.945 1 30 JHEFMM O=c1ccc(-c2ccc(Cl)cc2)nn1-c1ccc(S(=O)(=O)N=C([O-])NCc2ccccc2)cc1 ZINC000043020744 563165002 /nfs/dbraw/zinc/16/50/02/563165002.db2.gz NQDZMLAOONQNEY-UHFFFAOYSA-N -1 1 494.960 3.945 1 30 JHEFMM Cc1nnc(NN=C(C([O-])=C(C#N)c2ccc(Cl)cc2)[C@H](C#N)c2ccc(Cl)cc2)n1N ZINC000005722356 562934548 /nfs/dbraw/zinc/93/45/48/562934548.db2.gz UMISVUAVIQYMBX-LUDDBRHESA-N -1 1 467.320 3.559 1 30 JHEFMM O=C(NCCc1ccc(-c2ccccc2)cc1)[C@H](CC#Cc1ccccc1F)NC[P@@](=O)([O-])O ZINC000013779385 562991543 /nfs/dbraw/zinc/99/15/43/562991543.db2.gz IGAOCAHKLPJURR-VWLOTQADSA-N -1 1 480.476 3.687 1 30 JHEFMM COC(=O)c1c(C(F)(F)F)[n-]c2c1[C@@]13C[C@@H]1CN(C(=O)c1cc4cc(OC)ccc4[nH]1)C3=CC2=O ZINC000029240058 563099331 /nfs/dbraw/zinc/09/93/31/563099331.db2.gz LSMFWLMAUUPVPI-BGJPBQGDSA-N -1 1 485.418 3.804 1 30 JHEFMM O=C1c2[n-]c(C(F)(F)F)nc2C(=O)C(Nc2ccc(I)cc2)=C1Cl ZINC000027104645 563040121 /nfs/dbraw/zinc/04/01/21/563040121.db2.gz TWZZBKCKSSLFBV-UHFFFAOYSA-N -1 1 467.572 3.975 1 30 JHEFMM C=C(C)[C@H](O)CC/C(C)=C/Cc1c([O-])cc2c(c1O)C(=O)[C@H](O)[C@@H](c1ccc(O)c(OC)c1)O2 ZINC000028965859 563089324 /nfs/dbraw/zinc/08/93/24/563089324.db2.gz IMLYVWIWEAZRNK-SSNYFPKWSA-N -1 1 470.518 3.695 1 30 JHEFMM N/C(=N\O)c1ccc(OCCCCCn2cc(C=C3NC(=S)[N-]C3=O)c3ccccc32)cc1 ZINC000043013705 563164380 /nfs/dbraw/zinc/16/43/80/563164380.db2.gz PBFLDUNUSQIWRD-ZHZULCJRSA-N -1 1 463.563 3.742 1 30 JHEFMM CN1CC(c2ccc(NC(=O)c3nc(C#N)c[n-]3)c(C3=CCC(C)(C)CC3)c2)CN(C)C1=NC#N ZINC000053242592 563205344 /nfs/dbraw/zinc/20/53/44/563205344.db2.gz LTYFCBHZCORHHY-UHFFFAOYSA-N -1 1 470.581 3.925 1 30 JHEFMM Cc1ccc(-c2ccc(=O)n(-c3ccc(S(=O)(=O)[N-]C(=O)NCc4ccccc4)cc3)n2)cc1 ZINC000043017130 563164586 /nfs/dbraw/zinc/16/45/86/563164586.db2.gz SOJXXAXKQADXFU-UHFFFAOYSA-N -1 1 474.542 3.600 1 30 JHEFMM Cc1ccc(-c2ccc(=O)n(-c3ccc(S(=O)(=O)N=C([O-])NCc4ccccc4)cc3)n2)cc1 ZINC000043017130 563164587 /nfs/dbraw/zinc/16/45/87/563164587.db2.gz SOJXXAXKQADXFU-UHFFFAOYSA-N -1 1 474.542 3.600 1 30 JHEFMM CCOC(=O)c1c2c(sc1NC(=O)N=S(=O)([O-])c1ccc(C)cn1)CC(C)(C)CC2 ZINC000028565509 563069380 /nfs/dbraw/zinc/06/93/80/563069380.db2.gz WWIPSIPQPKJGFU-UHFFFAOYSA-N -1 1 451.570 3.858 1 30 JHEFMM CCOC(=O)c1c2c(sc1NC([O-])=NS(=O)(=O)c1ccc(C)cn1)CC(C)(C)CC2 ZINC000028565509 563069382 /nfs/dbraw/zinc/06/93/82/563069382.db2.gz WWIPSIPQPKJGFU-UHFFFAOYSA-N -1 1 451.570 3.858 1 30 JHEFMM CS(=O)(=O)[N-]C(=O)NCCCc1ccc2c(ccc(Cl)c2C(=O)NCC2CCCCC2)n1 ZINC000043012175 563164220 /nfs/dbraw/zinc/16/42/20/563164220.db2.gz FYOBCMUFSRQSRK-UHFFFAOYSA-N -1 1 481.018 3.594 1 30 JHEFMM CS(=O)(=O)N=C([O-])NCCCc1ccc2c(ccc(Cl)c2C(=O)NCC2CCCCC2)n1 ZINC000043012175 563164221 /nfs/dbraw/zinc/16/42/21/563164221.db2.gz FYOBCMUFSRQSRK-UHFFFAOYSA-N -1 1 481.018 3.594 1 30 JHEFMM COC(=O)c1c(C(F)(F)F)[n-]c2c1[C@]13C[C@H]1CN(C(=O)c1cc4cc(OC)ccc4[nH]1)C3=CC2=O ZINC000029413300 563103490 /nfs/dbraw/zinc/10/34/90/563103490.db2.gz LSMFWLMAUUPVPI-BSNNYGBQSA-N -1 1 485.418 3.804 1 30 JHEFMM CCCCNC(=O)[N-]S(=O)(=O)c1ccc(-n2nc(-c3ccc(Cl)cc3)ccc2=O)cc1 ZINC000043076798 563166703 /nfs/dbraw/zinc/16/67/03/563166703.db2.gz QCLHYRKLZARHON-UHFFFAOYSA-N -1 1 460.943 3.545 1 30 JHEFMM CCCCNC([O-])=NS(=O)(=O)c1ccc(-n2nc(-c3ccc(Cl)cc3)ccc2=O)cc1 ZINC000043076798 563166704 /nfs/dbraw/zinc/16/67/04/563166704.db2.gz QCLHYRKLZARHON-UHFFFAOYSA-N -1 1 460.943 3.545 1 30 JHEFMM NC(=[NH2+])c1ccc2nc(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccccc4CS)c3O)[nH]c2c1 ZINC000028570003 563070574 /nfs/dbraw/zinc/07/05/74/563070574.db2.gz LRTUWBVINGXQCQ-INIZCTEOSA-N -1 1 490.541 3.959 1 30 JHEFMM C[C@H](CNC(=O)c1cc(Br)ccc1[O-])/N=C/c1cc(Br)ccc1O ZINC000049070054 563201136 /nfs/dbraw/zinc/20/11/36/563201136.db2.gz DPIXRJWNRYFAHA-KTMXNEEYSA-N -1 1 456.134 3.860 1 30 JHEFMM CC(C)Oc1c(Br)c(Br)n(Cc2ccccc2)c1C(=O)Nc1nn[n-]n1 ZINC000026278766 563025303 /nfs/dbraw/zinc/02/53/03/563025303.db2.gz SBZLQGBZACKKBV-UHFFFAOYSA-N -1 1 484.152 3.998 1 30 JHEFMM