smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1nn2c(nc(C)c(S(=O)(=O)Nc3cccc(CC)c3)c2=O)s1 ZINC000006784628 204205117 /nfs/dbraw/zinc/20/51/17/204205117.db2.gz ICFGSAYNHCCSGK-UHFFFAOYSA-N 0 2 378.479 2.385 3 0 GEAFLN [NH3+][C@@H]1NC(=S)N=NC1n1c2ccc(F)cc2c(C(=O)[O-])c1-c1ccccc1 ZINC000169346668 205829840 /nfs/dbraw/zinc/82/98/40/205829840.db2.gz FRUROWRCIZSQPB-OAHLLOKOSA-N 0 2 383.408 2.070 1 0 GEAFLN O=C(NCc1ccc(F)cc1)c1nc([C@@H]2CNC(=O)C2)c2cccnc2c1O ZINC000040917228 205075892 /nfs/dbraw/zinc/07/58/92/205075892.db2.gz RJRJCEILQXCOQW-LBPRGKRZSA-N 0 2 380.379 2.008 1 0 GEAFLN C[NH+]1CCN(c2c(F)c3n(C4CC4)cc(C(=O)[O-])c(O)c-3c(=S)c2F)CC1 ZINC000100793864 536417581 /nfs/dbraw/zinc/41/75/81/536417581.db2.gz BKRWWBWOCIBSOP-UHFFFAOYSA-N 0 2 395.431 2.353 1 0 GEAFLN C[N@@H+]1C[C@H]2C[C@@H]1CN2c1c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c2c1F ZINC000005851236 204154610 /nfs/dbraw/zinc/15/46/10/204154610.db2.gz ITXLERDKFZOJPO-GHMZBOCLSA-N 0 2 375.375 2.206 1 0 GEAFLN C[N@H+]1C[C@H]2C[C@@H]1CN2c1c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c2c1F ZINC000005851236 204154613 /nfs/dbraw/zinc/15/46/13/204154613.db2.gz ITXLERDKFZOJPO-GHMZBOCLSA-N 0 2 375.375 2.206 1 0 GEAFLN COC(=O)[C@@H]1c2ccccc2CC[N@H+]1Cc1cc(C(=O)[O-])c(=O)n2ccccc12 ZINC000066066460 205240068 /nfs/dbraw/zinc/24/00/68/205240068.db2.gz GMTAYAUCMSECPU-IBGZPJMESA-N 0 2 392.411 2.270 1 0 GEAFLN COC(=O)[C@@H]1c2ccccc2CC[N@@H+]1Cc1cc(C(=O)[O-])c(=O)n2ccccc12 ZINC000066066460 205240072 /nfs/dbraw/zinc/24/00/72/205240072.db2.gz GMTAYAUCMSECPU-IBGZPJMESA-N 0 2 392.411 2.270 1 0 GEAFLN Cn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(c4cccc[nH+]4)CC3)cc21 ZINC000005932681 204157326 /nfs/dbraw/zinc/15/73/26/204157326.db2.gz LHDJWUNMQLWBJR-UHFFFAOYSA-N 0 2 382.395 2.097 1 0 GEAFLN C[C@H]1Cn2cc(C(=O)[O-])c(=O)c3cc(F)c(N4CC[NH+](C)CC4)c(c32)S1 ZINC000013888320 204518558 /nfs/dbraw/zinc/51/85/58/204518558.db2.gz QLALJUSDTOSHEW-JTQLQIEISA-N 0 2 377.441 2.085 1 0 GEAFLN CC(=O)N(C(C)=O)c1ccc(CNC(=O)c2c[nH]c3nc(C)ccc3c2=O)cc1 ZINC000028526598 207343569 /nfs/dbraw/zinc/34/35/69/207343569.db2.gz UINJTCGTOJIYTL-UHFFFAOYSA-N 0 2 392.415 2.473 1 0 GEAFLN C[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(O)cc2)CC1 ZINC000000594193 206308717 /nfs/dbraw/zinc/30/87/17/206308717.db2.gz DBIHYJYBNOCDLD-UHFFFAOYSA-N 0 2 397.406 2.285 1 0 GEAFLN C[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C(C)(C)C)CC[N@@H+]1C ZINC000028764819 207347825 /nfs/dbraw/zinc/34/78/25/207347825.db2.gz IMPXTCIWIILKMQ-NSHDSACASA-N 0 2 376.432 2.129 1 0 GEAFLN C[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C(C)(C)C)CC[N@H+]1C ZINC000028764819 207347828 /nfs/dbraw/zinc/34/78/28/207347828.db2.gz IMPXTCIWIILKMQ-NSHDSACASA-N 0 2 376.432 2.129 1 0 GEAFLN C[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)C[C@@H](C)O1 ZINC000029127043 207354933 /nfs/dbraw/zinc/35/49/33/207354933.db2.gz BAYPIFHTRJZWTI-HBNTYKKESA-N 0 2 376.384 2.406 1 0 GEAFLN CC(C)(C)c1ccc(S(=O)(=O)c2ccc(-n3ncc(=O)[nH]c3=O)cc2)cc1 ZINC000028762651 207348140 /nfs/dbraw/zinc/34/81/40/207348140.db2.gz VEAMUEOAQKGOGK-UHFFFAOYSA-N 0 2 385.445 2.051 1 0 GEAFLN CS(=O)(=O)Nc1cccc2c(=O)cc(C(=O)Nc3cccc(F)c3O)[nH]c12 ZINC000095588839 208236821 /nfs/dbraw/zinc/23/68/21/208236821.db2.gz NYWABVWSBQZVDY-UHFFFAOYSA-N 0 2 391.380 2.409 1 0 GEAFLN CCCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(C(N)=O)CC3)cc21 ZINC000084668658 136175071 /nfs/dbraw/zinc/17/50/71/136175071.db2.gz REALBCQLQWPIBQ-UHFFFAOYSA-N 0 2 389.427 2.341 1 0 GEAFLN O=c1cc(O)n(-c2ccccc2)c(=O)n1S(=O)(=O)c1ccc(Cl)cc1 ZINC000102078930 136189931 /nfs/dbraw/zinc/18/99/31/136189931.db2.gz VTZLZYJYDADLJT-UHFFFAOYSA-N 0 2 378.793 2.414 1 0 GEAFLN C[NH+]1CCN(c2cc3c(=O)c(C(=O)[O-])cn4c3c(c2Cl)SCC4)CC1 ZINC000027524884 207325463 /nfs/dbraw/zinc/32/54/63/207325463.db2.gz WMKXGDYHOKNPHB-UHFFFAOYSA-N 0 2 379.869 2.211 1 0 GEAFLN C[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)C[C@H](C)O1 ZINC000029127044 207354998 /nfs/dbraw/zinc/35/49/98/207354998.db2.gz BAYPIFHTRJZWTI-GARJFASQSA-N 0 2 376.384 2.406 1 0 GEAFLN Cc1cc(-n2ncc(=O)[nH]c2=O)cc(C)c1[S@@](=O)c1ccc(Cl)cc1 ZINC000028764282 207348484 /nfs/dbraw/zinc/34/84/84/207348484.db2.gz RESRVGPRCDFHJH-RUZDIDTESA-N 0 2 375.837 2.358 1 0 GEAFLN C[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@H]4C)C[C@H](C)O1 ZINC000029127046 207354753 /nfs/dbraw/zinc/35/47/53/207354753.db2.gz BAYPIFHTRJZWTI-MXWKQRLJSA-N 0 2 376.384 2.406 1 0 GEAFLN O=C([O-])[C@@H]1Cc2c([nH+]cn2Cc2ccccc2)CN1C(=O)COc1ccccc1 ZINC000013446654 210060727 /nfs/dbraw/zinc/06/07/27/210060727.db2.gz HODQIIYWLUQEAE-FQEVSTJZSA-N 0 2 391.427 2.348 1 0 GEAFLN C[C@](O)(C(=O)Nc1ccc(S(=O)(=O)c2ccccc2)c(O)c1)C(F)(F)F ZINC000013760147 210090775 /nfs/dbraw/zinc/09/07/75/210090775.db2.gz PXUHSBKGJFYMON-HNNXBMFYSA-N 0 2 389.351 2.477 1 0 GEAFLN COC(=O)[C@H]1c2ccccc2CC[N@H+]1Cc1cc(C(=O)[O-])c(=O)n2ccccc12 ZINC000066066461 211000560 /nfs/dbraw/zinc/00/05/60/211000560.db2.gz GMTAYAUCMSECPU-LJQANCHMSA-N 0 2 392.411 2.270 1 0 GEAFLN COC(=O)[C@H]1c2ccccc2CC[N@@H+]1Cc1cc(C(=O)[O-])c(=O)n2ccccc12 ZINC000066066461 211000566 /nfs/dbraw/zinc/00/05/66/211000566.db2.gz GMTAYAUCMSECPU-LJQANCHMSA-N 0 2 392.411 2.270 1 0 GEAFLN C[NH+]1CCN(Cc2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)CC1 ZINC000027310800 210511138 /nfs/dbraw/zinc/51/11/38/210511138.db2.gz DLAYBZRXRHESTI-UHFFFAOYSA-N 0 2 377.391 2.060 1 0 GEAFLN O=C(O)c1c2scc3n2c2c(cc(F)c(N4CCOCC4)c2OC3)c1=O ZINC000102220991 136189920 /nfs/dbraw/zinc/18/99/20/136189920.db2.gz GUQQUTBGXBXEEE-UHFFFAOYSA-N 0 2 376.365 2.081 1 0 GEAFLN COc1c(C(=O)[O-])cc2c(c1CCn1c[nH+]c3c1NC=NC[C@@H]3O)CCCC2 ZINC000013861936 210096482 /nfs/dbraw/zinc/09/64/82/210096482.db2.gz MMCPYGUEHSGHMU-INIZCTEOSA-N 0 2 384.436 2.199 1 0 GEAFLN CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+]4CCC3CC4)c(F)c21 ZINC000013650315 210076697 /nfs/dbraw/zinc/07/66/97/210076697.db2.gz OXURVGFLFRPDCF-UHFFFAOYSA-N 0 2 377.391 2.282 1 0 GEAFLN O=C([O-])c1cc(Br)cc(CCn2c[nH+]c3c2NC=NC[C@@H]3O)c1 ZINC000000837909 209270489 /nfs/dbraw/zinc/27/04/89/209270489.db2.gz GVJDHCRNNQRHQD-LBPRGKRZSA-N 0 2 379.214 2.074 1 0 GEAFLN Cn1cc(C(=O)O)c(=O)c2cc(N)c(N3CCN(c4ccccc4F)CC3)cc21 ZINC000101020810 136189400 /nfs/dbraw/zinc/18/94/00/136189400.db2.gz PQUJQOOSNGBPII-UHFFFAOYSA-N 0 2 396.422 2.285 1 0 GEAFLN O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O[C@@H](CO)CCCO)c21 ZINC000085569485 291117206 /nfs/dbraw/zinc/11/72/06/291117206.db2.gz RXBZEZVPSLSEAI-CQSZACIVSA-N 0 2 388.372 2.089 1 0 biogenic,in-vitro GEAFLN CCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 ZINC000039614006 535307804 /nfs/dbraw/zinc/30/78/04/535307804.db2.gz INFGMYYEVWVBQF-UHFFFAOYSA-N 0 2 387.411 2.232 1 0 GEAFLN O=C([O-])c1cn(CCF)c2c(F)c(N3CC[NH+]4CCC3CC4)c(F)cc2c1=O ZINC000013650320 210075388 /nfs/dbraw/zinc/07/53/88/210075388.db2.gz PJYFVHIXGYHIGD-UHFFFAOYSA-N 0 2 395.381 2.232 1 0 GEAFLN COc1ccc2nc(COc3ccc(C[C@@H]4SC(=O)NC4=O)cc3)n(C)c2n1 ZINC000001485033 209227294 /nfs/dbraw/zinc/22/72/94/209227294.db2.gz VPFJHPSVNYPBHL-AWEZNQCLSA-N 0 2 398.444 2.450 1 0 GEAFLN O=c1[nH]c2cccc([C@H]([NH2+]CCc3ccccc3)[P@](=O)([O-])O)c2[nH]c1=O ZINC000013440507 210060870 /nfs/dbraw/zinc/06/08/70/210060870.db2.gz HQJLJWGABWOSHH-QGZVFWFLSA-N 0 2 375.321 2.050 1 0 GEAFLN O=c1[nH]c2cccc([C@H]([NH2+]CCc3ccccc3)[P@@](=O)([O-])O)c2[nH]c1=O ZINC000013440507 210060874 /nfs/dbraw/zinc/06/08/74/210060874.db2.gz HQJLJWGABWOSHH-QGZVFWFLSA-N 0 2 375.321 2.050 1 0 GEAFLN O=c1[nH]c2cccc([C@@H]([NH2+]CCc3ccccc3)[P@](=O)([O-])O)c2[nH]c1=O ZINC000013440509 210060480 /nfs/dbraw/zinc/06/04/80/210060480.db2.gz HQJLJWGABWOSHH-KRWDZBQOSA-N 0 2 375.321 2.050 1 0 GEAFLN O=c1[nH]c2cccc([C@@H]([NH2+]CCc3ccccc3)[P@@](=O)([O-])O)c2[nH]c1=O ZINC000013440509 210060487 /nfs/dbraw/zinc/06/04/87/210060487.db2.gz HQJLJWGABWOSHH-KRWDZBQOSA-N 0 2 375.321 2.050 1 0 GEAFLN COc1ccc(N2CCc3c(NS(=O)(=O)c4ccccc4)[nH]nc3C2=O)cc1 ZINC000096916154 536706955 /nfs/dbraw/zinc/70/69/55/536706955.db2.gz XVEKZNVIOWVFBC-UHFFFAOYSA-N 0 2 398.444 2.422 1 0 GEAFLN O=C(NCc1ccc(F)cc1)c1nc2ccc(Br)cn2c(=O)c1O ZINC000064548752 222073821 /nfs/dbraw/zinc/07/38/21/222073821.db2.gz SAPIEOYWKBEWRF-UHFFFAOYSA-N 0 2 392.184 2.232 1 0 GEAFLN CC1=CC(=O)N(Nc2nc(C(F)(F)F)nc3ccc([S@](C)=O)cc32)C1=O ZINC000013587562 221275346 /nfs/dbraw/zinc/27/53/46/221275346.db2.gz FGFHRFLTVFDCAK-AREMUKBSSA-N 0 2 384.339 2.028 1 0 GEAFLN CN1Cc2csc3c(C(=O)O)c(=O)c4cc(F)c(N5CCOCC5)c1c4n23 ZINC000100852396 136189257 /nfs/dbraw/zinc/18/92/57/136189257.db2.gz AWTZXUCGYJTVOF-UHFFFAOYSA-N 0 2 389.408 2.138 1 0 GEAFLN Cc1c(C(N)=O)sc2nc(N3N=C(C)CC3=O)n(Cc3ccccc3)c(=O)c12 ZINC000084669919 222318963 /nfs/dbraw/zinc/31/89/63/222318963.db2.gz PDUMDTYTJSINLG-UHFFFAOYSA-N 0 2 395.444 2.026 1 0 GEAFLN COc1c(C(=O)[O-])cc(CCn2c[nH+]c3c2NC=NC[C@@H]3O)c2c1CCCC2 ZINC000013861934 221291550 /nfs/dbraw/zinc/29/15/50/221291550.db2.gz IMHIJBVQLDLZAX-INIZCTEOSA-N 0 2 384.436 2.199 1 0 GEAFLN O=c1c2c(O)c(I)c(O)cc2ncn1-c1ccc(O)cc1 ZINC000013685409 221280716 /nfs/dbraw/zinc/28/07/16/221280716.db2.gz FUWLQYUIXLVECC-UHFFFAOYSA-N 0 2 396.140 2.107 1 0 GEAFLN COc1c(C(=O)[O-])cc(CCn2c[nH+]c3c2NC=NC[C@H]3O)c2c1CCCC2 ZINC000013861935 221291888 /nfs/dbraw/zinc/29/18/88/221291888.db2.gz IMHIJBVQLDLZAX-MRXNPFEDSA-N 0 2 384.436 2.199 1 0 GEAFLN C[C@@](O)(C(=O)Nc1ccc(S(=O)(=O)c2ccccc2)c(O)c1)C(F)(F)F ZINC000013760146 221288086 /nfs/dbraw/zinc/28/80/86/221288086.db2.gz PXUHSBKGJFYMON-OAHLLOKOSA-N 0 2 389.351 2.477 1 0 GEAFLN O=c1c2c(O)cc(O)c(I)c2ncn1-c1ccc(O)cc1 ZINC000013685401 221281203 /nfs/dbraw/zinc/28/12/03/221281203.db2.gz CTRQGFMTOJOIDH-UHFFFAOYSA-N 0 2 396.140 2.107 1 0 GEAFLN