smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc(N2C(=O)C([O-])=C(C(=O)c3ccco3)[C@H]2c2ccccc2)c1 ZINC000001431194 204007462 /nfs/dbraw/zinc/00/74/62/204007462.db2.gz DCTKZDDAXOIRCS-LJQANCHMSA-N -1 1 359.381 4.371 40 30 FIEBMM [O-]C(C=C(NN1CCCCC1)c1cccs1)(C(F)(F)F)C(F)(F)F ZINC000008665073 204337154 /nfs/dbraw/zinc/33/71/54/204337154.db2.gz UKDFNEMVOUVNKY-FBHDLOMBSA-N -1 1 374.350 4.184 40 30 FIEBMM CCn1c2ccccc2[nH+]c1[N-]N=Cc1ccc(-c2ccccc2C(=O)[O-])o1 ZINC000408692084 570649380 /nfs/dbraw/zinc/64/93/80/570649380.db2.gz DBMYNUVPTZGWCU-LPYMAVHISA-N -1 1 374.400 4.460 40 30 FIEBMM CCOc1cc(/C=N/c2ccc(OC)cc2)cc(Br)c1[O-] ZINC000006958604 571297766 /nfs/dbraw/zinc/29/77/66/571297766.db2.gz QDAARCPBRQEZNW-VCHYOVAHSA-N -1 1 350.212 4.313 40 30 FIEBMM Cc1ccc(N2C(=O)C([O-])=C(C(=O)c3ccco3)[C@H]2c2ccccc2)cc1 ZINC000001438438 204007174 /nfs/dbraw/zinc/00/71/74/204007174.db2.gz QUVNTSWJKGSENO-LJQANCHMSA-N -1 1 359.381 4.371 40 30 FIEBMM CC(=O)O[C@H]1C[C@H]2C(C)(C)CCC[C@]2(C)C2=C1C(=O)C(C(C)C)=C([O-])C2=O ZINC000018085500 571191611 /nfs/dbraw/zinc/19/16/11/571191611.db2.gz XDBVTCDGDQLEKG-OKHZJLECSA-N -1 1 374.477 4.071 40 30 FIEBMM C=CCOc1ccc(C=C2SC(=S)[N-]C2=O)cc1Br ZINC000083252423 205103510 /nfs/dbraw/zinc/10/35/10/205103510.db2.gz BQECPZOGYWSGKG-YRNVUSSQSA-N -1 1 356.266 4.343 40 30 FIEBMM CCn1c2ccccc2[nH+]c1[N-]N=Cc1ccc(-c2cccc(C(=O)[O-])c2)o1 ZINC000408692092 570649188 /nfs/dbraw/zinc/64/91/88/570649188.db2.gz DEBGUOZQJUKPRH-LPYMAVHISA-N -1 1 374.400 4.460 40 30 FIEBMM COc1cc(C=Nn2c(C)n[n-]c2=S)ccc1OCc1cccc(C)c1 ZINC000005236545 263339272 /nfs/dbraw/zinc/33/92/72/263339272.db2.gz UHEQURLKXPDHFC-RGVLZGJSSA-N -1 1 368.462 4.027 40 30 FIEBMM Cc1ccc(C=NNc2nnc(SCc3c(C)cc(C)cc3C)[n-]2)o1 ZINC000020407314 525964431 /nfs/dbraw/zinc/96/44/31/525964431.db2.gz LULDVRVGKCQOMN-DJKKODMXSA-N -1 1 355.467 4.370 40 30 FIEBMM CCOc1cc(/C=N/[O-])c(Br)cc1OCc1ccccc1 ZINC000013747646 570838624 /nfs/dbraw/zinc/83/86/24/570838624.db2.gz CXBLQCZYKQYURT-VCHYOVAHSA-N -1 1 350.212 4.235 40 30 FIEBMM COc1cc(/C=N/[O-])c(Br)cc1OCc1ccc(C)cc1 ZINC000033411778 571310458 /nfs/dbraw/zinc/31/04/58/571310458.db2.gz VRARNENPJPOWRZ-GIJQJNRQSA-N -1 1 350.212 4.153 40 30 FIEBMM O=C(C=C([O-])c1ccc([N+](=O)[O-])cc1)C(F)(F)C(F)(F)C(F)(F)F ZINC000100244433 209211295 /nfs/dbraw/zinc/21/12/95/209211295.db2.gz VSGGFMQPXUPTNE-WEVVVXLNSA-N -1 1 361.169 4.052 40 30 FIEBMM O=C(C=C([O-])C(F)(F)C(F)(F)C(F)(F)F)c1ccc([N+](=O)[O-])cc1 ZINC000100244433 209211298 /nfs/dbraw/zinc/21/12/98/209211298.db2.gz VSGGFMQPXUPTNE-WEVVVXLNSA-N -1 1 361.169 4.052 40 30 FIEBMM CCOc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(Cl)c1[O-] ZINC000408932141 263507617 /nfs/dbraw/zinc/50/76/17/263507617.db2.gz UOMQQVQAGFVMJQ-FYJGNVAPSA-N -1 1 360.841 4.032 40 30 FIEBMM Cc1ccc([C@H]2C(C(=O)c3ccco3)=C([O-])C(=O)N2c2ccccc2)cc1 ZINC000001438439 570499892 /nfs/dbraw/zinc/49/98/92/570499892.db2.gz SBWSBNGIVNGVMG-IBGZPJMESA-N -1 1 359.381 4.371 40 30 FIEBMM O=C1c2ccccc2C(=O)C(C=CC(C(F)(F)F)C(F)(F)F)=C1[O-] ZINC000016925344 570863277 /nfs/dbraw/zinc/86/32/77/570863277.db2.gz QDLKRNRZBLFMMG-AATRIKPKSA-N -1 1 350.214 4.175 40 30 FIEBMM [O-]C(C=C(NN1CCCCC1)c1cccs1)(C(F)(F)F)C(F)(F)F ZINC000005854508 207118636 /nfs/dbraw/zinc/11/86/36/207118636.db2.gz UKDFNEMVOUVNKY-UFFVCSGVSA-N -1 1 374.350 4.184 40 30 FIEBMM Cc1ccc([C@@H]2C(C(=O)c3ccco3)=C([O-])C(=O)N2c2ccccc2)cc1 ZINC000001438440 570499942 /nfs/dbraw/zinc/49/99/42/570499942.db2.gz SBWSBNGIVNGVMG-LJQANCHMSA-N -1 1 359.381 4.371 40 30 FIEBMM COc1ccc(Br)c(/C=N/c2cc(Cl)ccc2[O-])c1O ZINC000003141412 570525412 /nfs/dbraw/zinc/52/54/12/570525412.db2.gz KNMKEKOPHXHWEE-REZTVBANSA-N -1 1 356.603 4.273 40 30 FIEBMM N#Cc1ccccc1COc1ccc(C=C2SC(=S)[N-]C2=O)cc1 ZINC000002301459 571317388 /nfs/dbraw/zinc/31/73/88/571317388.db2.gz JQQAVALNNZGRSV-CXUHLZMHSA-N -1 1 352.440 4.466 40 30 FIEBMM Cc1n[n-]c(=S)n1N=Cc1ccc(OCc2ccccc2Cl)cc1 ZINC000082372307 571306664 /nfs/dbraw/zinc/30/66/64/571306664.db2.gz DKDKMHYJWLHPJJ-VXLYETTFSA-N -1 1 358.854 4.364 40 30 FIEBMM O=C(Nc1ccccc1C/C(=N\[O-])c1ccc2c(c1)OCO2)c1ccccc1 ZINC000104113246 209257958 /nfs/dbraw/zinc/25/79/58/209257958.db2.gz UOTRTEACGCBOKY-LYBHJNIJSA-N -1 1 374.396 4.089 40 30 FIEBMM C=CCOc1ccc([N-]S(=O)(=O)c2ccc3cc(OC)ccc3c2)cc1 ZINC000224130911 519041303 /nfs/dbraw/zinc/04/13/03/519041303.db2.gz WYVCIFYYSQDCDA-UHFFFAOYSA-N -1 1 369.442 4.214 40 30 FIEBMM O=[N+]([O-])c1cc(C(F)(F)F)ccc1N=NCc1ccc([O-])c(Cl)c1 ZINC000409107286 570727018 /nfs/dbraw/zinc/72/70/18/570727018.db2.gz RQCKDQISNHWRDJ-FBCYGCLPSA-N -1 1 359.691 4.419 40 30 FIEBMM O=[N+]([O-])c1ccc2c(ccc([O-])c2/C=N\c2ccc(Br)cn2)c1 ZINC000100699157 570762408 /nfs/dbraw/zinc/76/24/08/570762408.db2.gz LRYMEAXUMWVDPB-OCKHKDLRSA-N -1 1 372.178 4.362 40 30 FIEBMM O=C(Nc1ccccc1C/C(=N/[O-])c1ccc2c(c1)OCO2)c1ccccc1 ZINC000008627919 527411741 /nfs/dbraw/zinc/41/17/41/527411741.db2.gz UOTRTEACGCBOKY-CLCOLTQESA-N -1 1 374.396 4.089 40 30 FIEBMM Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2cc(Cl)c(Cl)cc2C)cc1 ZINC000001738943 570506356 /nfs/dbraw/zinc/50/63/56/570506356.db2.gz RYIGVYDKPGGPQM-UHFFFAOYSA-N -1 1 373.261 4.325 40 30 FIEBMM Cc1ccc(S(=O)(=O)N=C([O-])Nc2cc(Cl)c(Cl)cc2C)cc1 ZINC000001738943 570506361 /nfs/dbraw/zinc/50/63/61/570506361.db2.gz RYIGVYDKPGGPQM-UHFFFAOYSA-N -1 1 373.261 4.325 40 30 FIEBMM N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc([O-])c(Cl)c2)C1=O ZINC000409153408 571319540 /nfs/dbraw/zinc/31/95/40/571319540.db2.gz LPZBIVFUGYCDSJ-LZYBPNLTSA-N -1 1 370.817 4.154 40 30 FIEBMM C=CCOc1cccc([N-]S(=O)(=O)c2ccc3c(c2)CCC(C)(C)O3)c1 ZINC000223666557 209276291 /nfs/dbraw/zinc/27/62/91/209276291.db2.gz ZFKJBWOMINZQIY-UHFFFAOYSA-N -1 1 373.474 4.156 40 30 FIEBMM S=c1[n-]nc(NN=Cc2ccccc2OCc2ccccc2Cl)[nH]1 ZINC000006336703 526388912 /nfs/dbraw/zinc/38/89/12/526388912.db2.gz OVORHOAHSLROKJ-GIJQJNRQSA-N -1 1 359.842 4.146 40 30 FIEBMM [O-]c1cc(Cl)ccc1/N=C\c1ccccc1I ZINC000408550414 570544495 /nfs/dbraw/zinc/54/44/95/570544495.db2.gz HBQUEKYMQWPECS-PXNMLYILSA-N -1 1 357.578 4.401 40 30 FIEBMM [O-]c1ccc(/C=N/c2cccc(Cl)c2)cc1I ZINC000408964294 570704107 /nfs/dbraw/zinc/70/41/07/570704107.db2.gz QQDGJRZVSKTXOT-LZYBPNLTSA-N -1 1 357.578 4.401 40 30 FIEBMM Cc1ccc(N2C(=O)C([O-])=C(C(=O)c3ccco3)[C@@H]2c2ccccc2)cc1 ZINC000001438437 570499866 /nfs/dbraw/zinc/49/98/66/570499866.db2.gz QUVNTSWJKGSENO-IBGZPJMESA-N -1 1 359.381 4.371 40 30 FIEBMM C=CCOc1cccc([N-]S(=O)(=O)c2ccc(OC)c(C(C)C)c2)c1 ZINC000007360663 570588679 /nfs/dbraw/zinc/58/86/79/570588679.db2.gz FJGQPAZZLBPYTP-UHFFFAOYSA-N -1 1 361.463 4.184 40 30 FIEBMM COc1cc(/C=N/[O-])c(Br)cc1OCc1ccc(Cl)cc1 ZINC000006145522 571310296 /nfs/dbraw/zinc/31/02/96/571310296.db2.gz SKLTVUNHIZVMMH-QGMBQPNBSA-N -1 1 370.630 4.498 40 30 FIEBMM Cc1cc(/N=C/c2ccc([O-])c(I)c2)ccc1F ZINC000408965627 570704703 /nfs/dbraw/zinc/70/47/03/570704703.db2.gz WNROVURSXVVOMM-CAOOACKPSA-N -1 1 355.150 4.195 40 30 FIEBMM C=CCOc1cccc([N-]S(=O)(=O)c2ccc3cc(OC)ccc3c2)c1 ZINC000223999314 570550350 /nfs/dbraw/zinc/55/03/50/570550350.db2.gz IJLGOJBHVOOBAC-UHFFFAOYSA-N -1 1 369.442 4.214 40 30 FIEBMM CCOc1ccc(N=C2NC(=O)/C(=C/c3ccc([O-])c(Cl)c3)S2)cc1 ZINC000408768518 570685146 /nfs/dbraw/zinc/68/51/46/570685146.db2.gz GQSQXXTXMQUPFX-YBEGLDIGSA-N -1 1 374.849 4.336 40 30 FIEBMM Cc1ccc(/N=C/c2ccc([O-])c(I)c2)cc1C ZINC000408904240 570696589 /nfs/dbraw/zinc/69/65/89/570696589.db2.gz GYSBTCDTBLTXLU-RQZCQDPDSA-N -1 1 351.187 4.364 40 30 FIEBMM CCc1ccc(/N=C/c2ccc([O-])c(I)c2)cc1 ZINC000408965934 570704654 /nfs/dbraw/zinc/70/46/54/570704654.db2.gz XSUQGFYJOVUNJP-LICLKQGHSA-N -1 1 351.187 4.310 40 30 FIEBMM CC(C)COc1c(Br)cc(Br)cc1/C=N/[O-] ZINC000409053335 570716306 /nfs/dbraw/zinc/71/63/06/570716306.db2.gz BYXLTIICIKDVFA-LHHJGKSTSA-N -1 1 351.038 4.055 40 30 FIEBMM CC(=O)O[C@@H]1C[C@H]2C(C)(C)CCC[C@]2(C)C2=C1C(=O)C(C(C)C)=C([O-])C2=O ZINC000005500997 210179667 /nfs/dbraw/zinc/17/96/67/210179667.db2.gz XDBVTCDGDQLEKG-QLEMLULZSA-N -1 1 374.477 4.071 40 30 FIEBMM Cc1ccc(O)c(/C(CCCC/C(=N\O)c2cc(C)ccc2O)=N/[O-])c1 ZINC000006189433 525331945 /nfs/dbraw/zinc/33/19/45/525331945.db2.gz NIXGJLASULMVEC-KSTNYAOJSA-N -1 1 356.422 4.332 40 30 FIEBMM [O-]c1ccc(Br)cc1/N=C/c1cc(Br)ccc1O ZINC000101057839 222260552 /nfs/dbraw/zinc/26/05/52/222260552.db2.gz LQWFAVRIYRXUMP-FRKPEAEDSA-N -1 1 371.028 4.373 40 30 FIEBMM COc1c(F)c(F)c(C(=O)[N-]c2sc(C)c(C)c2C#N)c(F)c1F ZINC000014258582 570522967 /nfs/dbraw/zinc/52/29/67/570522967.db2.gz HPYPPRMCEYEZES-UHFFFAOYSA-N -1 1 358.316 4.054 40 30 FIEBMM [O-]c1ccc(/C=N/c2ccc(F)cc2F)cc1I ZINC000408966283 570703317 /nfs/dbraw/zinc/70/33/17/570703317.db2.gz ZHDXYRLLESYZPO-REZTVBANSA-N -1 1 359.113 4.026 40 30 FIEBMM O=C(Oc1ccc(/C=N/[O-])cc1Br)c1ccc(Cl)cc1 ZINC000216781549 210156180 /nfs/dbraw/zinc/15/61/80/210156180.db2.gz CLXRBDDQERQRHD-CAOOACKPSA-N -1 1 354.587 4.130 40 30 FIEBMM C=CCOc1ccc(-n2c(C)cc(C=C3SC(=S)[N-]C3=O)c2C)cc1 ZINC000408999075 570710240 /nfs/dbraw/zinc/71/02/40/570710240.db2.gz RIEQKTIYLYTFJK-BOPFTXTBSA-N -1 1 370.499 4.148 40 30 FIEBMM COc1cc(N2CCCC2)c(OC)cc1/C=N\c1ccc(Cl)cc1[O-] ZINC000409095064 570721148 /nfs/dbraw/zinc/72/11/48/570721148.db2.gz BDKZIPNYXKBPKT-MTJSOVHGSA-N -1 1 360.841 4.414 40 30 FIEBMM N#Cc1c([N-]C(=O)c2c(F)c(F)c(F)c(F)c2F)sc2c1CCCC2 ZINC000003118613 571344813 /nfs/dbraw/zinc/34/48/13/571344813.db2.gz UFMMLSZWSUCCEA-UHFFFAOYSA-N -1 1 372.318 4.446 40 30 FIEBMM Cc1cccc(N2C(=O)C([O-])=C(C(=O)c3ccco3)[C@@H]2c2ccccc2)c1 ZINC000001431193 210352640 /nfs/dbraw/zinc/35/26/40/210352640.db2.gz DCTKZDDAXOIRCS-IBGZPJMESA-N -1 1 359.381 4.371 40 30 FIEBMM [O-]c1cc(Cl)ccc1/N=C\c1ccc(O)c(I)c1 ZINC000408962010 570703747 /nfs/dbraw/zinc/70/37/47/570703747.db2.gz FLUSVZVFKVKIMY-APSNUPSMSA-N -1 1 373.577 4.106 40 30 FIEBMM N#Cc1ccc(COc2ccc(-c3nc4ccccc4c(=O)[n-]3)cc2)cc1 ZINC000575410847 571147937 /nfs/dbraw/zinc/14/79/37/571147937.db2.gz GFEIIXYVDBWTMP-UHFFFAOYSA-N -1 1 353.381 4.041 40 30 FIEBMM CCCCCCCOc1ccc(S(=O)(=O)[N-]c2ccccc2N)cc1 ZINC000001680927 570504347 /nfs/dbraw/zinc/50/43/47/570504347.db2.gz JGGFSBFBQYTXOT-UHFFFAOYSA-N -1 1 362.495 4.419 40 30 FIEBMM Cc1nc2ccccc2nc1COc1ccc(Br)cc1/C=N/[O-] ZINC000016265338 220181256 /nfs/dbraw/zinc/18/12/56/220181256.db2.gz WOAGLBPFWYNVJE-DJKKODMXSA-N -1 1 372.222 4.088 40 30 FIEBMM O=[N+]([O-])c1ccc2c(ccc([O-])c2/C=N/c2cccc3nsnc32)c1 ZINC000000727549 570624216 /nfs/dbraw/zinc/62/42/16/570624216.db2.gz NKCMLZZKHNRMDG-GIJQJNRQSA-N -1 1 350.359 4.209 40 30 FIEBMM CCc1ccccc1/N=C/c1ccc([O-])c(I)c1 ZINC000408904773 570696518 /nfs/dbraw/zinc/69/65/18/570696518.db2.gz OKGWDMMMJOGMGF-LICLKQGHSA-N -1 1 351.187 4.310 40 30 FIEBMM C=CCN1C(=O)C(=Cc2cc(C)n(C3CCCCC3)c2C)C(=O)[N-]C1=S ZINC000015012639 220141504 /nfs/dbraw/zinc/14/15/04/220141504.db2.gz ODOAUFMPPOQTKB-ATVHPVEESA-N -1 1 371.506 4.263 40 30 FIEBMM O=C1c2ccccc2C(=O)C(C=CC(C(F)(F)F)C(F)(F)F)=C1[O-] ZINC000004880041 570612007 /nfs/dbraw/zinc/61/20/07/570612007.db2.gz QDLKRNRZBLFMMG-WAYWQWQTSA-N -1 1 350.214 4.175 40 30 FIEBMM O=[N+]([O-])c1ccc(Oc2c(Cl)cc(/C=N/[O-])cc2Cl)c([N+](=O)[O-])c1 ZINC000409079116 570720629 /nfs/dbraw/zinc/72/06/29/570720629.db2.gz KGGSHZIYEGCDNO-OMCISZLKSA-N -1 1 372.120 4.410 40 30 FIEBMM Cc1n[n-]c(=S)n1N=Cc1ccccc1OCc1cccc(Cl)c1 ZINC000082375079 571306677 /nfs/dbraw/zinc/30/66/77/571306677.db2.gz XEDFZORQOOFPRB-VXLYETTFSA-N -1 1 358.854 4.364 40 30 FIEBMM CCn1c2ccccc2[nH+]c1[N-]N=Cc1ccc(-c2ccc(C(=O)[O-])cc2)o1 ZINC000408692351 263484539 /nfs/dbraw/zinc/48/45/39/263484539.db2.gz KNWUJFMNWOSHDK-LPYMAVHISA-N -1 1 374.400 4.460 40 30 FIEBMM CCc1ccc(N=C2NC(=O)/C(=C/c3ccc([O-])c(Cl)c3)S2)cc1 ZINC000408782081 570686829 /nfs/dbraw/zinc/68/68/29/570686829.db2.gz VOFVLRPBIZPVBH-YBEGLDIGSA-N -1 1 358.850 4.500 40 30 FIEBMM COc1c(O)c(O)ccc1/C=C/C(=O)c1ccc([O-])c(CC=C(C)C)c1 ZINC000014762510 560225628 /nfs/dbraw/zinc/22/56/28/560225628.db2.gz RETRVWFVEFCGOK-RMKNXTFCSA-N -1 1 354.402 4.217 40 30 biogenic,in-vitro FIEBMM O=C(C1SCCCS1)N([O-])c1ccccc1OCc1ccccc1 ZINC000001725309 570553149 /nfs/dbraw/zinc/55/31/49/570553149.db2.gz FTIWTQIPJMNRAJ-UHFFFAOYSA-N -1 1 361.488 4.184 40 30 FIEBMM CCOc1cc(C=Nn2c(C)n[n-]c2=S)ccc1OCc1ccccc1 ZINC000005236530 263339312 /nfs/dbraw/zinc/33/93/12/263339312.db2.gz AZOONBGMLLITON-UDWIEESQSA-N -1 1 368.462 4.109 40 30 FIEBMM CCOc1ccc(/N=C/c2cc(Br)c([O-])c(OC)c2)cc1 ZINC000005953586 570549772 /nfs/dbraw/zinc/54/97/72/570549772.db2.gz RBSUUOZWNPRSMZ-VCHYOVAHSA-N -1 1 350.212 4.313 40 30 FIEBMM CSc1ccccc1/N=C/c1ccc([O-])c(I)c1 ZINC000408962058 570703730 /nfs/dbraw/zinc/70/37/30/570703730.db2.gz GEGMBAMPEOCNNY-CXUHLZMHSA-N -1 1 369.227 4.469 40 30 FIEBMM Cc1ccc(S(=O)(=O)[N-]c2ccccc2/C(=N\O)c2ccccc2)cc1 ZINC000005260176 570622930 /nfs/dbraw/zinc/62/29/30/570622930.db2.gz PXGHAQRFWKNDOJ-MRCUWXFGSA-N -1 1 366.442 4.022 40 30 FIEBMM [O-]c1ccc(/C=N/c2ccc3ncccc3c2)cc1I ZINC000408905181 570696474 /nfs/dbraw/zinc/69/64/74/570696474.db2.gz UTAZGYFODQLUBI-VXLYETTFSA-N -1 1 374.181 4.296 40 30 FIEBMM CCOc1cc(/C=N\[O-])cc(Cl)c1OC(=O)c1cccc(Cl)c1 ZINC000216781685 571141522 /nfs/dbraw/zinc/14/15/22/571141522.db2.gz JAADAFUMOWDXKJ-OCKHKDLRSA-N -1 1 354.189 4.419 40 30 FIEBMM