smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Oc1c(Br)cc(Cl)cc1CN1CCC(F)(F)[C@H](F)C1 ZINC001141367502 947706152 /nfs/dbraw/zinc/70/61/52/947706152.db2.gz CJYJQAJIIIOVSJ-SNVBAGLBSA-N 0 2 358.585 3.987 20 10 FHCDLN CCC(=O)c1cccc(S(=O)(=O)Nc2nc(-c3ccccn3)cs2)c1 ZINC000158387783 935769720 /nfs/dbraw/zinc/76/97/20/935769720.db2.gz BUIGREILAZXKOI-UHFFFAOYSA-N 0 2 373.459 3.599 20 10 FHCDLN Oc1cc(F)cc(F)c1CN1CCc2ccc(Br)cc2C1 ZINC001140583830 935946663 /nfs/dbraw/zinc/94/66/63/935946663.db2.gz VIEJGKKGGCTYSD-UHFFFAOYSA-N 0 2 354.194 3.991 20 10 FHCDLN CC(=O)c1cccc(S(=O)(=O)Nc2nc(-c3cccs3)cs2)c1 ZINC000003351396 945192160 /nfs/dbraw/zinc/19/21/60/945192160.db2.gz AWMJEJKHVIBJDA-UHFFFAOYSA-N 0 2 364.473 3.875 20 10 FHCDLN O=C(c1ccc(NCc2cc([N+](=O)[O-])ccc2O)cc1)N1CCCCCC1 ZINC000195124377 944810143 /nfs/dbraw/zinc/81/01/43/944810143.db2.gz XMQWUAKLRPGNEV-UHFFFAOYSA-N 0 2 369.421 3.929 20 10 FHCDLN CC(C)(C)c1ncc(C[N@H+](CC(=O)[O-])Cc2cc(Cl)ccc2O)s1 ZINC000833450616 604636134 /nfs/dbraw/zinc/63/61/34/604636134.db2.gz GBYDRMPXAZWCNY-UHFFFAOYSA-N 0 2 368.886 3.886 20 10 FHCDLN CC(C)(C)c1ncc(C[N@@H+](CC(=O)[O-])Cc2cc(Cl)ccc2O)s1 ZINC000833450616 604636137 /nfs/dbraw/zinc/63/61/37/604636137.db2.gz GBYDRMPXAZWCNY-UHFFFAOYSA-N 0 2 368.886 3.886 20 10 FHCDLN O=S(=O)(Nc1nc(-c2cccnc2)cs1)c1cccc2c1CCCC2 ZINC000748091539 929527243 /nfs/dbraw/zinc/52/72/43/929527243.db2.gz AXZQPHOVXAABJN-UHFFFAOYSA-N 0 2 371.487 3.885 20 10 FHCDLN CC(=O)c1ccc(S(=O)(=O)Nc2nc(-c3ccccc3)cs2)cc1 ZINC000007052422 944276119 /nfs/dbraw/zinc/27/61/19/944276119.db2.gz UYYUJBMHGLWGRE-UHFFFAOYSA-N 0 2 358.444 3.814 20 10 FHCDLN Cc1cc(S(=O)(=O)Nc2nc(-c3ccccn3)cs2)c(F)cc1F ZINC000176967782 939021162 /nfs/dbraw/zinc/02/11/62/939021162.db2.gz RZJRMCCRXLOCHO-UHFFFAOYSA-N 0 2 367.402 3.593 20 10 FHCDLN O=S(=O)(Nc1nc(-c2cccs2)cs1)c1cccc(F)c1F ZINC000066247395 940362723 /nfs/dbraw/zinc/36/27/23/940362723.db2.gz SWGLLFRJCOQYCK-UHFFFAOYSA-N 0 2 358.416 3.951 20 10 FHCDLN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2nc(-c3cccs3)cs2)cc1 ZINC000002483860 204041373 /nfs/dbraw/zinc/04/13/73/204041373.db2.gz HKXLEOGRKOLGAI-UHFFFAOYSA-N 0 2 367.433 3.581 20 10 FHCDLN O=C([O-])[C@@H]1CCC[N@@H+]1CC(=O)Nc1ccc(N=Nc2ccccc2)cc1 ZINC000739284839 600438087 /nfs/dbraw/zinc/43/80/87/600438087.db2.gz VUELSNBUOUNCND-KRWDZBQOSA-N 0 2 352.394 3.590 20 10 FHCDLN O=C([O-])[C@@H]1CCC[N@H+]1CC(=O)Nc1ccc(N=Nc2ccccc2)cc1 ZINC000739284839 600438088 /nfs/dbraw/zinc/43/80/88/600438088.db2.gz VUELSNBUOUNCND-KRWDZBQOSA-N 0 2 352.394 3.590 20 10 FHCDLN C[C@@]1(C(F)F)CN(Cc2cc(Cl)cc(Br)c2O)CCO1 ZINC000708075328 935858508 /nfs/dbraw/zinc/85/85/08/935858508.db2.gz KSSCCBCIQYDVBJ-ZDUSSCGKSA-N 0 2 370.621 3.664 20 10 FHCDLN C[N@@H+](Cc1cc(Cl)ccc1O)C1CC[NH+](CCc2ccncc2)CC1 ZINC000377924173 942073471 /nfs/dbraw/zinc/07/34/71/942073471.db2.gz RQSCTSKRKOPYSG-UHFFFAOYSA-N 0 2 359.901 3.580 20 10 FHCDLN COCCOc1cc(N[C@H](C)c2cc([N+](=O)[O-])ccc2O)ccc1OC ZINC000273456584 942961262 /nfs/dbraw/zinc/96/12/62/942961262.db2.gz HDAFHHDZWLAXPF-GFCCVEGCSA-N 0 2 362.382 3.507 20 10 FHCDLN Cc1noc([C@@H]2CCCN2Cc2cc(Cl)cc(Br)c2O)n1 ZINC000894757893 944560283 /nfs/dbraw/zinc/56/02/83/944560283.db2.gz ZQYDBZAOLRAHAG-LBPRGKRZSA-N 0 2 372.650 3.837 20 10 FHCDLN CCc1ccc(S(=O)(=O)Nc2nc(-c3ccccn3)cs2)s1 ZINC000125828912 947948949 /nfs/dbraw/zinc/94/89/49/947948949.db2.gz UVKQLYBUPCWXSR-UHFFFAOYSA-N 0 2 351.478 3.630 20 10 FHCDLN O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1nc(-c2cccs2)cs1 ZINC000005925720 948119303 /nfs/dbraw/zinc/11/93/03/948119303.db2.gz USSONWLMRVCAKY-UHFFFAOYSA-N 0 2 367.433 3.581 20 10 FHCDLN O=S(=O)(Nc1nc(-c2cccnc2)cs1)c1ccc2c(c1)CCCC2 ZINC000070828619 929990099 /nfs/dbraw/zinc/99/00/99/929990099.db2.gz XQZGKEWZSSGTGS-UHFFFAOYSA-N 0 2 371.487 3.885 20 10 FHCDLN O=S(=O)(Nc1nc(-c2cccc(F)c2)cs1)c1ccc(Cl)nc1 ZINC000070831525 930014043 /nfs/dbraw/zinc/01/40/43/930014043.db2.gz MLEOUBNFIOLNDJ-UHFFFAOYSA-N 0 2 369.830 3.798 20 10 FHCDLN CCNC(=O)Nc1cccc(N[C@@H](C)c2cc([N+](=O)[O-])ccc2O)c1C ZINC000278784419 939906471 /nfs/dbraw/zinc/90/64/71/939906471.db2.gz LUZPWLAEVHGWOR-LBPRGKRZSA-N 0 2 358.398 3.923 20 10 FHCDLN CC(C)c1nnc([C@H](C)[NH2+][C@H](C)c2cc(Br)ccc2O)[nH]1 ZINC000273357150 942939062 /nfs/dbraw/zinc/93/90/62/942939062.db2.gz CZRIOTNVRPBYSP-ZJUUUORDSA-N 0 2 353.264 3.808 20 10 FHCDLN CC(C)c1nnc([C@H](C)N[C@H](C)c2cc(Br)ccc2O)[nH]1 ZINC000273357150 942939068 /nfs/dbraw/zinc/93/90/68/942939068.db2.gz CZRIOTNVRPBYSP-ZJUUUORDSA-N 0 2 353.264 3.808 20 10 FHCDLN CC(C)c1nnc([C@@H](C)[NH2+][C@H](C)c2cc(Br)ccc2O)[nH]1 ZINC000273357134 942939105 /nfs/dbraw/zinc/93/91/05/942939105.db2.gz CZRIOTNVRPBYSP-NXEZZACHSA-N 0 2 353.264 3.808 20 10 FHCDLN CC(C)c1nnc([C@@H](C)N[C@H](C)c2cc(Br)ccc2O)[nH]1 ZINC000273357134 942939114 /nfs/dbraw/zinc/93/91/14/942939114.db2.gz CZRIOTNVRPBYSP-NXEZZACHSA-N 0 2 353.264 3.808 20 10 FHCDLN COc1cc(S(=O)(=O)Nc2nc(-c3cccs3)cs2)ccc1F ZINC000190977782 944105965 /nfs/dbraw/zinc/10/59/65/944105965.db2.gz COHRNOZAITVYQN-UHFFFAOYSA-N 0 2 370.452 3.820 20 10 FHCDLN Cc1cc(S(=O)(=O)Nc2nc(-c3ccccn3)cs2)c(C)s1 ZINC000128647987 947956514 /nfs/dbraw/zinc/95/65/14/947956514.db2.gz MBPQUMRTGFHFBW-UHFFFAOYSA-N 0 2 351.478 3.684 20 10 FHCDLN O=C([O-])C[N@H+](Cc1cc(-c2ccccc2)no1)Cc1cc(Cl)ccc1O ZINC000739793202 600144762 /nfs/dbraw/zinc/14/47/62/600144762.db2.gz BYZVBWJHXZGXIM-UHFFFAOYSA-N 0 2 372.808 3.787 20 10 FHCDLN O=C([O-])C[N@@H+](Cc1cc(-c2ccccc2)no1)Cc1cc(Cl)ccc1O ZINC000739793202 600144764 /nfs/dbraw/zinc/14/47/64/600144764.db2.gz BYZVBWJHXZGXIM-UHFFFAOYSA-N 0 2 372.808 3.787 20 10 FHCDLN O=C([O-])[C@H]1CCC[N@@H+]1CC(=O)Nc1ccc(N=Nc2ccccc2)cc1 ZINC000739284840 600438177 /nfs/dbraw/zinc/43/81/77/600438177.db2.gz VUELSNBUOUNCND-QGZVFWFLSA-N 0 2 352.394 3.590 20 10 FHCDLN O=C([O-])[C@H]1CCC[N@H+]1CC(=O)Nc1ccc(N=Nc2ccccc2)cc1 ZINC000739284840 600438179 /nfs/dbraw/zinc/43/81/79/600438179.db2.gz VUELSNBUOUNCND-QGZVFWFLSA-N 0 2 352.394 3.590 20 10 FHCDLN CCNC(=O)N1CCc2ccc(N[C@@H](C)c3cc([N+](=O)[O-])ccc3O)cc21 ZINC000273389705 942946784 /nfs/dbraw/zinc/94/67/84/942946784.db2.gz DIRXEUGRJQWWBJ-LBPRGKRZSA-N 0 2 370.409 3.566 20 10 FHCDLN O=[N+]([O-])c1cccc(-c2csc(NS(=O)(=O)c3ccccc3)n2)c1 ZINC000013776372 204553028 /nfs/dbraw/zinc/55/30/28/204553028.db2.gz BCSTXMINPUJFLR-UHFFFAOYSA-N 0 2 361.404 3.519 20 10 FHCDLN O=S(=O)(Nc1nc(-c2cccnc2)cs1)c1ccccc1Cl ZINC000070828572 929989135 /nfs/dbraw/zinc/98/91/35/929989135.db2.gz DLLHLJQYAYKQEW-UHFFFAOYSA-N 0 2 351.840 3.659 20 10 FHCDLN COc1ccccc1S(=O)(=O)Nc1nc(-c2ccccc2F)cs1 ZINC000066254169 940364345 /nfs/dbraw/zinc/36/43/45/940364345.db2.gz QPFUQIPHVJXECY-UHFFFAOYSA-N 0 2 364.423 3.759 20 10 FHCDLN COc1ccccc1S(=O)(=O)Nc1nc(-c2cccs2)cs1 ZINC000002622332 945042077 /nfs/dbraw/zinc/04/20/77/945042077.db2.gz BTWJUOVXOLRAAC-UHFFFAOYSA-N 0 2 352.462 3.681 20 10 FHCDLN Cc1ccc(Cl)cc1S(=O)(=O)Nc1nc(-c2cccnc2)cs1 ZINC000125519076 946416903 /nfs/dbraw/zinc/41/69/03/946416903.db2.gz GKINFYLMZGDFRZ-UHFFFAOYSA-N 0 2 365.867 3.968 20 10 FHCDLN Oc1c(Cl)cc(Cl)cc1CN1CCOC[C@@H]1C[C@H](O)c1ccco1 ZINC000180724354 941069970 /nfs/dbraw/zinc/06/99/70/941069970.db2.gz TVVSBMBRFBJWCU-ZFWWWQNUSA-N 0 2 372.248 3.617 20 10 FHCDLN Cc1nn(C)cc1S(=O)(=O)Nc1ccc(N=Nc2ccccc2)cc1 ZINC000014256833 942922497 /nfs/dbraw/zinc/92/24/97/942922497.db2.gz RTYVCTLBJYVWQV-UHFFFAOYSA-N 0 2 355.423 3.945 20 10 FHCDLN Cc1ccc(N2CCOC2=O)cc1N[C@H](C)c1cc([N+](=O)[O-])ccc1O ZINC000273407543 942950564 /nfs/dbraw/zinc/95/05/64/942950564.db2.gz HLTSIWMSYIVHOE-GFCCVEGCSA-N 0 2 357.366 3.739 20 10 FHCDLN Cc1ccc(S(=O)(=O)Nc2nc(-c3ccco3)cs2)c(Cl)n1 ZINC000193812490 944561982 /nfs/dbraw/zinc/56/19/82/944561982.db2.gz YRRNCXSMZXJCMA-UHFFFAOYSA-N 0 2 355.828 3.561 20 10 FHCDLN Cc1cc(S(=O)(=O)Nc2nc(-c3ccccc3)cs2)cnc1Cl ZINC000303639487 946644219 /nfs/dbraw/zinc/64/42/19/946644219.db2.gz ATFDUMSBOXQULE-UHFFFAOYSA-N 0 2 365.867 3.968 20 10 FHCDLN [O-]c1c(F)ccc(F)c1C[N@@H+]1CCc2c(Br)cccc2C1 ZINC001139686395 948430991 /nfs/dbraw/zinc/43/09/91/948430991.db2.gz XOQVOLWERIJSSU-UHFFFAOYSA-N 0 2 354.194 3.991 20 10 FHCDLN [O-]c1c(F)ccc(F)c1C[N@H+]1CCc2c(Br)cccc2C1 ZINC001139686395 948431012 /nfs/dbraw/zinc/43/10/12/948431012.db2.gz XOQVOLWERIJSSU-UHFFFAOYSA-N 0 2 354.194 3.991 20 10 FHCDLN Cc1n[nH]c(C)c1[C@@H]1COCCN1Cc1cc(Cl)cc(Cl)c1O ZINC000367447467 945485349 /nfs/dbraw/zinc/48/53/49/945485349.db2.gz CEAQZMNBPMWRFX-AWEZNQCLSA-N 0 2 356.253 3.612 20 10 FHCDLN O=S(=O)(Nc1nc(-c2cccs2)cs1)c1cc(F)ccc1F ZINC000008107140 948104620 /nfs/dbraw/zinc/10/46/20/948104620.db2.gz VNMXSBRQOZFBMI-UHFFFAOYSA-N 0 2 358.416 3.951 20 10 FHCDLN Cc1ccc(S(=O)(=O)Nc2nc(-c3ccccn3)cs2)cc1Cl ZINC000121576860 933411735 /nfs/dbraw/zinc/41/17/35/933411735.db2.gz RRNGUTJWHPDKGF-UHFFFAOYSA-N 0 2 365.867 3.968 20 10 FHCDLN Cc1cc(C(=O)Nc2ccn(C)n2)c(C)n1-c1cccc(Br)c1 ZINC000056262168 208492185 /nfs/dbraw/zinc/49/21/85/208492185.db2.gz RHAREKHOXPCBQA-UHFFFAOYSA-N 0 2 373.254 3.842 20 10 FHCDLN O=S(=O)(Nc1nc(-c2ccccn2)cs1)c1cccc2c1CCCC2 ZINC000748091716 929512997 /nfs/dbraw/zinc/51/29/97/929512997.db2.gz GUYFCTXBCYBLSP-UHFFFAOYSA-N 0 2 371.487 3.885 20 10 FHCDLN COc1ccc(-c2csc(NS(=O)(=O)c3cccc(F)c3)n2)cc1 ZINC000326524452 933436783 /nfs/dbraw/zinc/43/67/83/933436783.db2.gz PSIRQLMUGPLJPF-UHFFFAOYSA-N 0 2 364.423 3.759 20 10 FHCDLN CC(C)c1nnc([C@H](C)[NH2+][C@@H](C)c2cc(Br)ccc2O)[nH]1 ZINC000273357139 942939138 /nfs/dbraw/zinc/93/91/38/942939138.db2.gz CZRIOTNVRPBYSP-UWVGGRQHSA-N 0 2 353.264 3.808 20 10 FHCDLN CC(C)c1nnc([C@H](C)N[C@@H](C)c2cc(Br)ccc2O)[nH]1 ZINC000273357139 942939139 /nfs/dbraw/zinc/93/91/39/942939139.db2.gz CZRIOTNVRPBYSP-UWVGGRQHSA-N 0 2 353.264 3.808 20 10 FHCDLN COc1ccc(C)cc1S(=O)(=O)Nc1nc(-c2cccs2)cs1 ZINC000007420250 928037755 /nfs/dbraw/zinc/03/77/55/928037755.db2.gz SQQBMDGHXCJINV-UHFFFAOYSA-N 0 2 366.489 3.989 20 10 FHCDLN COCCOc1cc(N[C@@H](C)c2cc([N+](=O)[O-])ccc2O)ccc1OC ZINC000273456587 942961084 /nfs/dbraw/zinc/96/10/84/942961084.db2.gz HDAFHHDZWLAXPF-LBPRGKRZSA-N 0 2 362.382 3.507 20 10 FHCDLN Cc1noc([C@H]2CCCN2Cc2cc(Cl)cc(Br)c2O)n1 ZINC000894757892 944560585 /nfs/dbraw/zinc/56/05/85/944560585.db2.gz ZQYDBZAOLRAHAG-GFCCVEGCSA-N 0 2 372.650 3.837 20 10 FHCDLN O=S(=O)(Nc1ccc2oc(C3CC3)nc2c1)c1cccc2nsnc21 ZINC000032097279 948612467 /nfs/dbraw/zinc/61/24/67/948612467.db2.gz QEHMMJJVNASHIZ-UHFFFAOYSA-N 0 2 372.431 3.511 20 10 FHCDLN Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(-c2ccccn2)cs1 ZINC000121577371 933416558 /nfs/dbraw/zinc/41/65/58/933416558.db2.gz QDFMJJPENISFRG-UHFFFAOYSA-N 0 2 365.867 3.968 20 10 FHCDLN COc1ccccc1-c1csc(NS(=O)(=O)c2ccc(F)cc2)n1 ZINC000127406014 934268631 /nfs/dbraw/zinc/26/86/31/934268631.db2.gz FGNAOWFBSNALSC-UHFFFAOYSA-N 0 2 364.423 3.759 20 10 FHCDLN O=S(=O)(Nc1ccc(-c2nccs2)cc1)c1cccc2nsnc21 ZINC000612054782 939023970 /nfs/dbraw/zinc/02/39/70/939023970.db2.gz OUNSVAABSIBDAX-UHFFFAOYSA-N 0 2 374.472 3.616 20 10 FHCDLN O=C1NN(c2ccccc2)C(=O)/C1=C\c1ccc(SC(F)(F)F)cc1 ZINC000728696812 941673490 /nfs/dbraw/zinc/67/34/90/941673490.db2.gz FMLHHIKQBVPZLQ-UVTDQMKNSA-N 0 2 364.348 3.760 20 10 FHCDLN Cc1nc(C)c(S(=O)(=O)Nc2nc(-c3ccccc3F)cs2)s1 ZINC000177084287 939220301 /nfs/dbraw/zinc/22/03/01/939220301.db2.gz PIBBQALGSYWQBR-UHFFFAOYSA-N 0 2 369.468 3.823 20 10 FHCDLN CCNC(=O)Nc1cccc(N[C@H](C)c2cc([N+](=O)[O-])ccc2O)c1C ZINC000278784413 939906005 /nfs/dbraw/zinc/90/60/05/939906005.db2.gz LUZPWLAEVHGWOR-GFCCVEGCSA-N 0 2 358.398 3.923 20 10 FHCDLN CC(C)c1nnc([C@@H](C)[NH2+][C@@H](C)c2cc(Br)ccc2O)[nH]1 ZINC000273357145 942938722 /nfs/dbraw/zinc/93/87/22/942938722.db2.gz CZRIOTNVRPBYSP-VHSXEESVSA-N 0 2 353.264 3.808 20 10 FHCDLN CC(C)c1nnc([C@@H](C)N[C@@H](C)c2cc(Br)ccc2O)[nH]1 ZINC000273357145 942938742 /nfs/dbraw/zinc/93/87/42/942938742.db2.gz CZRIOTNVRPBYSP-VHSXEESVSA-N 0 2 353.264 3.808 20 10 FHCDLN CSc1ccccc1S(=O)(=O)Nc1nc(-c2ccco2)cs1 ZINC000186968702 943400859 /nfs/dbraw/zinc/40/08/59/943400859.db2.gz YJFFTXJRACHDRN-UHFFFAOYSA-N 0 2 352.462 3.926 20 10 FHCDLN CC(=O)c1cccc(S(=O)(=O)Nc2nc(-c3ccccc3)cs2)c1 ZINC000007052430 944293782 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