smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCCCS(=O)(=O)NCC(=O)NCc1cccc(Cl)c1[O-] ZINC001653567435 1291353215 /nfs/dbraw/zinc/35/32/15/1291353215.db2.gz ZKUOEDFFQMQNJF-UHFFFAOYSA-N -1 1 350.824 0.618 10 10 FCCEMM CS(=O)(=O)Nc1ccc(O)c(C(=O)N2CCC[C@H]2c2nnc[nH]2)c1 ZINC001148400564 849612516 /nfs/dbraw/zinc/61/25/16/849612516.db2.gz NUBWQRLLUMBSII-NSHDSACASA-N -1 1 351.388 0.859 10 10 FCCEMM COc1ccc(N2CCN(CCCNC(=O)[C@H](OC)C(=O)[O-])CC2)cc1 ZINC000901976798 1245476481 /nfs/dbraw/zinc/47/64/81/1245476481.db2.gz VRUGSQSCQZHZGO-INIZCTEOSA-N -1 1 365.430 0.423 10 10 FCCEMM NC(=O)[C@@H]1CCCN(c2ccc(CNC(=O)CCCc3nn[n-]n3)cc2)C1 ZINC001626338832 1290390908 /nfs/dbraw/zinc/39/09/08/1290390908.db2.gz JHVQPPVBAQZEGL-CQSZACIVSA-N -1 1 371.445 0.541 10 10 FCCEMM NS(=O)(=O)CCCC(=O)NCc1cccc(Br)c1[O-] ZINC001626822887 1290418516 /nfs/dbraw/zinc/41/85/16/1290418516.db2.gz XLLUHZIPUCQNFY-UHFFFAOYSA-N -1 1 351.222 0.840 10 10 FCCEMM NS(=O)(=O)CCCNC(=O)NCc1cccc(Br)c1[O-] ZINC001252416848 857800699 /nfs/dbraw/zinc/80/06/99/857800699.db2.gz AHQFZTYVZXOJLB-UHFFFAOYSA-N -1 1 366.237 0.633 10 10 FCCEMM O=C(Cn1cnc([N+](=O)[O-])n1)NCc1cccc(Br)c1[O-] ZINC000765731567 668013520 /nfs/dbraw/zinc/01/35/20/668013520.db2.gz JPJUGDFGOGFJJD-UHFFFAOYSA-N -1 1 356.136 0.971 10 10 FCCEMM O=C(c1c([O-])c(O)ccc1F)N1CCC[C@@H](C(=O)N2CCOCC2)C1 ZINC000789945990 668868159 /nfs/dbraw/zinc/86/81/59/668868159.db2.gz AYDHKPRFESFWHB-LLVKDONJSA-N -1 1 352.362 0.948 10 10 FCCEMM COC(=O)[C@@]1(N2CCN(C(=O)c3c(F)ccc(O)c3[O-])CC2)CCOC1 ZINC001335429291 1259659336 /nfs/dbraw/zinc/65/93/36/1259659336.db2.gz MBNJGGRZZJTGHH-QGZVFWFLSA-N -1 1 368.361 0.327 10 10 FCCEMM CC(=O)c1cc(Cl)cc(CN2CCN3[C@H](CNS3(=O)=O)C2)c1[O-] ZINC000933106456 663365846 /nfs/dbraw/zinc/36/58/46/663365846.db2.gz LLVPNUBQQRBIAR-GFCCVEGCSA-N -1 1 359.835 0.582 10 10 FCCEMM COc1ccc(N2CC[C@@H](NC(=O)CCn3cc[n-]c(=O)c3=O)C2)cc1 ZINC000855228683 1209663029 /nfs/dbraw/zinc/66/30/29/1209663029.db2.gz CYBXUGIGNLFJDG-CYBMUJFWSA-N -1 1 358.398 0.330 10 10 FCCEMM COc1ccc(N2CCN(C(=O)C=CC(=O)N(C)c3nn[n-]n3)CC2)cc1 ZINC001634121782 1282301171 /nfs/dbraw/zinc/30/11/71/1282301171.db2.gz ZDJAAHVRUHQPOJ-FPLPWBNLSA-N -1 1 371.401 0.076 10 10 FCCEMM O=C(CCn1cc[n-]c(=O)c1=O)NCc1cc(Br)ccc1O ZINC000804739277 663235264 /nfs/dbraw/zinc/23/52/64/663235264.db2.gz DFLQNBZTXFSXNJ-UHFFFAOYSA-N -1 1 368.187 0.711 10 10 FCCEMM COc1ccc(N2CC[C@H](NC(=O)CCn3cc[n-]c(=O)c3=O)C2)cc1 ZINC000855228684 1209663038 /nfs/dbraw/zinc/66/30/38/1209663038.db2.gz CYBXUGIGNLFJDG-ZDUSSCGKSA-N -1 1 358.398 0.330 10 10 FCCEMM NC(=O)[C@H]1CCCN(c2ccc(CNC(=O)CCCc3nn[n-]n3)cc2)C1 ZINC001626338831 1290391703 /nfs/dbraw/zinc/39/17/03/1290391703.db2.gz JHVQPPVBAQZEGL-AWEZNQCLSA-N -1 1 371.445 0.541 10 10 FCCEMM Cc1cc(Br)c([O-])c(CN2CCN3C(=O)C(=O)NC[C@H]3C2)c1 ZINC000781911239 668539352 /nfs/dbraw/zinc/53/93/52/668539352.db2.gz YQTVZCDJTSKGIS-NSHDSACASA-N -1 1 368.231 0.606 10 10 FCCEMM CNS(=O)(=O)c1ccc([O-])c(NC(=O)Cc2ccc(O)c(O)c2)c1 ZINC001556890989 1268903278 /nfs/dbraw/zinc/90/32/78/1268903278.db2.gz BMNOADBHNBBLKY-UHFFFAOYSA-N -1 1 352.368 0.893 10 10 FCCEMM CN(C)S(=O)(=O)CC(=O)NCc1cccc(Br)c1[O-] ZINC000765750594 668013914 /nfs/dbraw/zinc/01/39/14/668013914.db2.gz JNKLLUQEMBNDFT-UHFFFAOYSA-N -1 1 351.222 0.662 10 10 FCCEMM O=C(c1c([O-])c(O)ccc1F)N1CCCN(S(=O)(=O)C2CC2)CC1 ZINC000831447271 669845937 /nfs/dbraw/zinc/84/59/37/669845937.db2.gz GAYITRWICSZTLT-UHFFFAOYSA-N -1 1 358.391 0.877 10 10 FCCEMM CN1NN=C2C1=NCC[C@H]2C(=O)NCc1cccc(Br)c1[O-] ZINC000834476216 669957530 /nfs/dbraw/zinc/95/75/30/669957530.db2.gz RMTPQCIQMNOHNF-SECBINFHSA-N -1 1 366.219 0.995 10 10 FCCEMM CS(=O)(=O)CCN1CCC(NC(=O)c2c(F)ccc(O)c2[O-])CC1 ZINC001558929155 1269154179 /nfs/dbraw/zinc/15/41/79/1269154179.db2.gz KWVJWEVFWPKYEB-UHFFFAOYSA-N -1 1 360.407 0.476 10 10 FCCEMM COc1ccc(N2CCN(C(=O)C=CC(=O)N(C)c3nn[n-]n3)CC2)cc1 ZINC001634121781 1282301299 /nfs/dbraw/zinc/30/12/99/1282301299.db2.gz ZDJAAHVRUHQPOJ-BQYQJAHWSA-N -1 1 371.401 0.076 10 10 FCCEMM C[C@@]1(C[C@@H]2CCCN2C(=O)c2c(F)ccc(O)c2[O-])NC(=O)NC1=O ZINC001651014136 1291190674 /nfs/dbraw/zinc/19/06/74/1291190674.db2.gz HJIKQZDBVDEXRI-PWJLMRLQSA-N -1 1 351.334 0.830 10 10 FCCEMM C[C@]1(C[C@H]2CCCN2C(=O)c2c(F)ccc(O)c2[O-])NC(=O)NC1=O ZINC001651014137 1291190992 /nfs/dbraw/zinc/19/09/92/1291190992.db2.gz HJIKQZDBVDEXRI-VPTHRUTESA-N -1 1 351.334 0.830 10 10 FCCEMM O=C(N[C@@H]1CCO[C@]2(CCS(=O)(=O)C2)C1)c1c(F)ccc(O)c1[O-] ZINC001654451276 1291412156 /nfs/dbraw/zinc/41/21/56/1291412156.db2.gz ZFTZDHRQIKCINM-RFAUZJTJSA-N -1 1 359.375 0.703 10 10 FCCEMM COc1c([O-])c(CN2CCO[C@@]3(CCS(=O)(=O)C3)C2)ccc1[N+](=O)[O-] ZINC000843425730 670814653 /nfs/dbraw/zinc/81/46/53/670814653.db2.gz HDJDAEWKLFXFFS-HNNXBMFYSA-N -1 1 372.399 0.699 10 10 FCCEMM CN1CC[C@H](C(=O)NCc2cccc(Br)c2[O-])S1(=O)=O ZINC000843867440 670864799 /nfs/dbraw/zinc/86/47/99/670864799.db2.gz LYHFYQHGSAXIQS-SNVBAGLBSA-N -1 1 363.233 0.805 10 10 FCCEMM COCc1noc(CN2CCN(C(=O)c3c(F)ccc(O)c3[O-])CC2)n1 ZINC001558965033 1269155181 /nfs/dbraw/zinc/15/51/81/1269155181.db2.gz DOCQHZVZKVVBOR-UHFFFAOYSA-N -1 1 366.349 0.724 10 10 FCCEMM O=C(c1c(F)ccc(O)c1[O-])N1CC(S(=O)(=O)NC2CCCC2)C1 ZINC000828158057 669620778 /nfs/dbraw/zinc/62/07/78/669620778.db2.gz AGBCNDQWHVUZNA-UHFFFAOYSA-N -1 1 358.391 0.923 10 10 FCCEMM CN1NN=C2C1=NCC[C@@H]2C(=O)NCc1cccc(Br)c1[O-] ZINC000834476217 669957731 /nfs/dbraw/zinc/95/77/31/669957731.db2.gz RMTPQCIQMNOHNF-VIFPVBQESA-N -1 1 366.219 0.995 10 10 FCCEMM COc1c([O-])c(CN2CCO[C@]3(CCS(=O)(=O)C3)C2)ccc1[N+](=O)[O-] ZINC000843425731 670814454 /nfs/dbraw/zinc/81/44/54/670814454.db2.gz HDJDAEWKLFXFFS-OAHLLOKOSA-N -1 1 372.399 0.699 10 10 FCCEMM CN1CC[C@@H](C(=O)NCc2cccc(Br)c2[O-])S1(=O)=O ZINC000843867436 670864975 /nfs/dbraw/zinc/86/49/75/670864975.db2.gz LYHFYQHGSAXIQS-JTQLQIEISA-N -1 1 363.233 0.805 10 10 FCCEMM COC(=O)[C@]1(N2CCN(C(=O)c3c(F)ccc(O)c3[O-])CC2)CCOC1 ZINC001335429290 1259659278 /nfs/dbraw/zinc/65/92/78/1259659278.db2.gz MBNJGGRZZJTGHH-KRWDZBQOSA-N -1 1 368.361 0.327 10 10 FCCEMM CC(=O)c1cc(Cl)cc(CN2CCN3[C@@H](CNS3(=O)=O)C2)c1[O-] ZINC000933106458 663366015 /nfs/dbraw/zinc/36/60/15/663366015.db2.gz LLVPNUBQQRBIAR-LBPRGKRZSA-N -1 1 359.835 0.582 10 10 FCCEMM Cc1cc(Br)c([O-])c(CN2CCN(CC(N)=O)C(=O)C2)c1 ZINC000839169795 667978971 /nfs/dbraw/zinc/97/89/71/667978971.db2.gz JGONOMZVBKVIBR-UHFFFAOYSA-N -1 1 356.220 0.593 10 10 FCCEMM O=C(NCCNS(=O)(=O)c1ccccc1)c1c([O-])c(O)ccc1F ZINC001641213851 1282931043 /nfs/dbraw/zinc/93/10/43/1282931043.db2.gz BLNKIKSVWSHEME-UHFFFAOYSA-N -1 1 354.359 0.945 10 10 FCCEMM O=C(N[C@H]1CCO[C@@]2(CCS(=O)(=O)C2)C1)c1c(F)ccc(O)c1[O-] ZINC001654451277 1291412010 /nfs/dbraw/zinc/41/20/10/1291412010.db2.gz ZFTZDHRQIKCINM-VFZGTOFNSA-N -1 1 359.375 0.703 10 10 FCCEMM CN1C2(CCC2)COC[C@@]1(CO)CNC(=O)c1c(F)ccc(O)c1[O-] ZINC000530275480 490897125 /nfs/dbraw/zinc/89/71/25/490897125.db2.gz UMZCVUWMTSRFQN-KRWDZBQOSA-N -1 1 354.378 0.583 10 10 FCCEMM O=C(COC(=O)c1ccnc(N2CCOCC2)n1)c1ccc([O-])c(O)c1 ZINC000859936827 1209833178 /nfs/dbraw/zinc/83/31/78/1209833178.db2.gz IWYLDCGAESOPES-UHFFFAOYSA-N -1 1 359.338 0.764 10 10 FCCEMM COCCc1cc(NC(=O)c2cc(NS(C)(=O)=O)ccc2[O-])n(C)n1 ZINC000770031422 668168924 /nfs/dbraw/zinc/16/89/24/668168924.db2.gz ZIDCFIJJHUBYII-UHFFFAOYSA-N -1 1 368.415 0.938 10 10 FCCEMM CC(C)NS(=O)(=O)NCCNC(=O)NCc1cccc(Cl)c1[O-] ZINC001634213885 1282310419 /nfs/dbraw/zinc/31/04/19/1282310419.db2.gz LJSWWWAJIZBAGQ-UHFFFAOYSA-N -1 1 364.855 0.677 10 10 FCCEMM O=C(CNC(=O)c1ncccc1[O-])NCc1ccc(N2CCOCC2)cc1 ZINC001597493366 1286347963 /nfs/dbraw/zinc/34/79/63/1286347963.db2.gz HSIOAWOKFOWCMS-UHFFFAOYSA-N -1 1 370.409 0.670 10 10 FCCEMM CS(=O)(=O)CCc1noc(-c2cc(NS(C)(=O)=O)ccc2[O-])n1 ZINC001339292349 1268206312 /nfs/dbraw/zinc/20/63/12/1268206312.db2.gz AOKXFXJHUAIQBI-UHFFFAOYSA-N -1 1 361.401 0.401 10 10 FCCEMM COc1c([O-])c(CN2C[C@H]3[C@@H](C2)[C@H](OC)CS3(=O)=O)ccc1[N+](=O)[O-] ZINC000827388757 669563552 /nfs/dbraw/zinc/56/35/52/669563552.db2.gz ICZQMESNAWMYLB-UHTWSYAYSA-N -1 1 372.399 0.553 10 10 FCCEMM COC(=O)CN(Cc1cc(Cl)ccc1O)C(=O)CCc1nn[n-]n1 ZINC001295590652 865908783 /nfs/dbraw/zinc/90/87/83/865908783.db2.gz MZXRWVASALAILC-UHFFFAOYSA-N -1 1 353.766 0.693 10 10 FCCEMM O=C(NCCNS(=O)(=O)c1cccnc1)c1c(F)ccc(O)c1[O-] ZINC001472533687 1261472619 /nfs/dbraw/zinc/47/26/19/1261472619.db2.gz NEOWVWCYORUHFZ-UHFFFAOYSA-N -1 1 355.347 0.340 10 10 FCCEMM Cc1nn(C)c2c1N(C(=O)c1cc(NS(C)(=O)=O)ccc1[O-])CCO2 ZINC001631558810 1290738478 /nfs/dbraw/zinc/73/84/78/1290738478.db2.gz NVJPUONGGMLECW-UHFFFAOYSA-N -1 1 366.399 0.845 10 10 FCCEMM CN(C[C@H]1CCCN(C(=O)c2c(F)ccc(O)c2[O-])C1)S(C)(=O)=O ZINC001183434113 851246729 /nfs/dbraw/zinc/24/67/29/851246729.db2.gz XDANGIBSQMYMBQ-SNVBAGLBSA-N -1 1 360.407 0.981 10 10 FCCEMM COC(=O)[C@H]1CS(=O)(=O)CCN1Cc1ccc([N+](=O)[O-])c(OC)c1[O-] ZINC000278481778 488877583 /nfs/dbraw/zinc/87/75/83/488877583.db2.gz JMYNIBCNGWCPSI-LLVKDONJSA-N -1 1 374.371 0.081 10 10 FCCEMM COc1c([O-])c(CN2CCN(S(C)(=O)=O)[C@H](C)C2)ccc1[N+](=O)[O-] ZINC000827270739 669552721 /nfs/dbraw/zinc/55/27/21/669552721.db2.gz DUQXMUAVKSMIPZ-SNVBAGLBSA-N -1 1 359.404 0.775 10 10 FCCEMM CS(=O)(=O)Nc1ccc([O-])c(C(=O)Nc2cnn(-c3ncccn3)c2)c1 ZINC000738548674 1197999587 /nfs/dbraw/zinc/99/95/87/1197999587.db2.gz LDPBKUGULOQBMN-UHFFFAOYSA-N -1 1 374.382 0.992 10 10 FCCEMM CS(=O)(=O)Nc1ccc([O-])c(C(=O)Nc2cncnc2-n2cccn2)c1 ZINC001300057556 1262982291 /nfs/dbraw/zinc/98/22/91/1262982291.db2.gz OANONMLSNYBTIK-UHFFFAOYSA-N -1 1 374.382 0.992 10 10 FCCEMM O=C(CCCc1nn[n-]n1)NCc1ccc(N2CCC(O)CC2)c(F)c1 ZINC001628757078 1290553487 /nfs/dbraw/zinc/55/34/87/1290553487.db2.gz LTOVWGRDKXCUCB-UHFFFAOYSA-N -1 1 362.409 0.939 10 10 FCCEMM O=C(N[C@H]1CCO[C@]2(CCS(=O)(=O)C2)C1)c1c(F)ccc(O)c1[O-] ZINC001654451274 1291411533 /nfs/dbraw/zinc/41/15/33/1291411533.db2.gz ZFTZDHRQIKCINM-BJOHPYRUSA-N -1 1 359.375 0.703 10 10 FCCEMM COC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)NCc1cccc(Cl)c1[O-] ZINC001565166703 1269453880 /nfs/dbraw/zinc/45/38/80/1269453880.db2.gz WNYRVZDILBQLLW-IUCAKERBSA-N -1 1 357.794 0.911 10 10 FCCEMM NS(=O)(=O)CCOCCNC(=O)NCc1cccc(Cl)c1[O-] ZINC001635975425 1282449080 /nfs/dbraw/zinc/44/90/80/1282449080.db2.gz LRACZYNEERNXME-UHFFFAOYSA-N -1 1 351.812 0.150 10 10 FCCEMM O=C(N[C@@H]1CCO[C@@]2(CCS(=O)(=O)C2)C1)c1c(F)ccc(O)c1[O-] ZINC001654451275 1291411852 /nfs/dbraw/zinc/41/18/52/1291411852.db2.gz ZFTZDHRQIKCINM-PSLIRLAXSA-N -1 1 359.375 0.703 10 10 FCCEMM O=C(NCc1nnc2n1CCNC2=O)NCc1cccc(Cl)c1[O-] ZINC001684898072 1292358607 /nfs/dbraw/zinc/35/86/07/1292358607.db2.gz UCWLFUNNFKUTMI-UHFFFAOYSA-N -1 1 350.766 0.380 10 10 FCCEMM O=C(NCc1cccc(Cl)c1[O-])NC[C@@]12COCCN1C(=O)COC2 ZINC001254322259 857955637 /nfs/dbraw/zinc/95/56/37/857955637.db2.gz BRTYWNAVYFWVCJ-INIZCTEOSA-N -1 1 369.805 0.473 10 10 FCCEMM CNC(=O)NC[C@@H]1CN(Cc2ccc([N+](=O)[O-])c(OC)c2[O-])CCO1 ZINC000862459505 672049737 /nfs/dbraw/zinc/04/97/37/672049737.db2.gz UVQLYKMKLCIKMX-LLVKDONJSA-N -1 1 354.363 0.439 10 10 FCCEMM COc1cccc(CNC(=O)NCc2nc3c(c(=O)[n-]2)COCC3)c1O ZINC001235542270 1259575286 /nfs/dbraw/zinc/57/52/86/1259575286.db2.gz BUSAVZKHHGZSKL-UHFFFAOYSA-N -1 1 360.370 0.969 10 10 FCCEMM NS(=O)(=O)c1ccc(F)c(CNC(=O)c2c(F)ccc(O)c2[O-])c1 ZINC001183925733 851278084 /nfs/dbraw/zinc/27/80/84/851278084.db2.gz ZRYATFPNVOXTCW-UHFFFAOYSA-N -1 1 358.322 0.953 10 10 FCCEMM O=C(NCc1cccc(Cl)c1[O-])NC[C@]12COCCN1C(=O)COC2 ZINC001254322261 857955597 /nfs/dbraw/zinc/95/55/97/857955597.db2.gz BRTYWNAVYFWVCJ-MRXNPFEDSA-N -1 1 369.805 0.473 10 10 FCCEMM COC(=O)[C@@H]1CS(=O)(=O)CCN1Cc1ccc([N+](=O)[O-])c(OC)c1[O-] ZINC000278481785 488877365 /nfs/dbraw/zinc/87/73/65/488877365.db2.gz JMYNIBCNGWCPSI-NSHDSACASA-N -1 1 374.371 0.081 10 10 FCCEMM CS(=O)(=O)Nc1ccc([O-])c(-c2nc(CC(=O)N3CCCC3)no2)c1 ZINC000771018292 668232514 /nfs/dbraw/zinc/23/25/14/668232514.db2.gz YBVCJCVHAPOJNW-UHFFFAOYSA-N -1 1 366.399 0.979 10 10 FCCEMM CN(C)S(=O)(=O)N1CCC[C@@H](NC(=O)c2c(F)ccc(O)c2[O-])C1 ZINC000832020120 669878838 /nfs/dbraw/zinc/87/88/38/669878838.db2.gz DXDLBECTLOUOEI-SECBINFHSA-N -1 1 361.395 0.238 10 10 FCCEMM Cc1cc(N2CCN(C(=O)c3c(F)ccc(O)c3[O-])CC2)n2ncnc2n1 ZINC000825432650 1203315668 /nfs/dbraw/zinc/31/56/68/1203315668.db2.gz ONSBEZUAMWCBDW-UHFFFAOYSA-N -1 1 372.360 0.945 10 10 FCCEMM CN1C(=O)N[C@]2(CCC[C@H]2CNC(=O)c2c(F)ccc(O)c2[O-])C1=O ZINC001638421614 1282696318 /nfs/dbraw/zinc/69/63/18/1282696318.db2.gz CSOWEGOPJJNJOE-PWJLMRLQSA-N -1 1 351.334 0.687 10 10 FCCEMM C[C@]1(C[C@@H]2CCCN2C(=O)c2c(F)ccc(O)c2[O-])NC(=O)NC1=O ZINC001651014138 1291191023 /nfs/dbraw/zinc/19/10/23/1291191023.db2.gz HJIKQZDBVDEXRI-ZKANADHPSA-N -1 1 351.334 0.830 10 10 FCCEMM CN(C)S(=O)(=O)N1CC(NC(=O)NCc2cccc(Cl)c2[O-])C1 ZINC001253797357 857915026 /nfs/dbraw/zinc/91/50/26/857915026.db2.gz GCEMUCQLIPLQMU-UHFFFAOYSA-N -1 1 362.839 0.335 10 10 FCCEMM Cn1c(=O)[nH]cc(C(=O)NCc2cccc(Br)c2[O-])c1=O ZINC000765748524 668013921 /nfs/dbraw/zinc/01/39/21/668013921.db2.gz VVXUXFBUHCCWCR-UHFFFAOYSA-N -1 1 354.160 0.884 10 10 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