smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])[C@@H]1CCC[C@H](C(=O)NNC(=O)c2cc(F)ccc2Br)C1 ZINC000833149457 600930656 /nfs/dbraw/zinc/93/06/56/600930656.db2.gz QUXHODNNDRGTIZ-DTWKUNHWSA-N -1 0 387.205 2.240 20 50 GEGDRM CCOc1ccc(O[C@H](C)C(=O)NN[C@H](C(=O)[O-])c2cccc(C#N)c2)cc1 ZINC000830088997 601298340 /nfs/dbraw/zinc/29/83/40/601298340.db2.gz UONVKBQWZJESDM-ACJLOTCBSA-N -1 0 383.404 2.171 20 50 GEGDRM Cc1cc(/C=C(\C#N)C(=O)N2CCOC[C@H]2C(=O)[O-])c(C)n1-c1ccccc1F ZINC000832881367 601608202 /nfs/dbraw/zinc/60/82/02/601608202.db2.gz OKFJNBFRAUSHIT-XLCPLWEUSA-N -1 0 397.406 2.452 20 50 GEGDRM CCOc1cc(C(=O)NNc2cc(F)cc(OC)c2)ccc1OCC(=O)[O-] ZINC000830037425 602325513 /nfs/dbraw/zinc/32/55/13/602325513.db2.gz DVUYRPGWXLDKKT-UHFFFAOYSA-N -1 0 378.356 2.453 20 50 GEGDRM C[C@H](C(=O)NNC(=O)c1cccc([N+](=O)[O-])c1)[C@H](NC(=O)[O-])c1ccccc1 ZINC000823701726 603209001 /nfs/dbraw/zinc/20/90/01/603209001.db2.gz GJPJRIZWJBSIRA-NHYWBVRUSA-N -1 0 386.364 2.001 20 50 GEGDRM C[C@H](C(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1)[C@H](NC(=O)[O-])c1ccccc1 ZINC000823702007 603209293 /nfs/dbraw/zinc/20/92/93/603209293.db2.gz IBLCNRSDFPKDCN-NHYWBVRUSA-N -1 0 386.364 2.001 20 50 GEGDRM O=C([O-])NC[C@@H](C(=O)NNC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1 ZINC000832407428 603224537 /nfs/dbraw/zinc/22/45/37/603224537.db2.gz IEUOMGRQUNZDBL-BFKIHDCISA-N -1 0 385.464 2.402 20 50 GEGDRM Cc1ccc(C(=O)NNC(=O)[C@@H](C)Oc2ccccc2F)cc1NC(=O)[O-] ZINC000830225612 603227833 /nfs/dbraw/zinc/22/78/33/603227833.db2.gz RLPVXXWVEBUEDR-LLVKDONJSA-N -1 0 375.356 2.453 20 50 GEGDRM Cc1ccc(S(=O)(=O)c2ccc(NNC(=O)C[C@@H](C)NC(=O)[O-])cc2)cc1 ZINC000830421495 603448858 /nfs/dbraw/zinc/44/88/58/603448858.db2.gz WZHVXQAPNSVRPD-CYBMUJFWSA-N -1 0 391.449 2.317 20 50 GEGDRM O=C([O-])NC[C@H](C(=O)NNC(=O)c1ccc(Cl)cc1F)c1ccccc1 ZINC000832407479 603514846 /nfs/dbraw/zinc/51/48/46/603514846.db2.gz JOSJROUUWGXPRE-ZDUSSCGKSA-N -1 0 379.775 2.292 20 50 GEGDRM O=C([O-])N[C@@H]1CCC[C@H](C(=O)NNC(=O)Nc2ccc(OC(F)F)cc2)C1 ZINC000832323493 604033863 /nfs/dbraw/zinc/03/38/63/604033863.db2.gz DNMLWJIRCGFBSL-GXSJLCMTSA-N -1 0 386.355 2.267 20 50 GEGDRM O=C([O-])N1CCC[C@@H](NC(=O)NNc2c(F)cc(F)cc2Br)C1 ZINC000831742341 604137509 /nfs/dbraw/zinc/13/75/09/604137509.db2.gz BBSBZLMASYVKAT-MRVPVSSYSA-N -1 0 393.188 2.496 20 50 GEGDRM Cc1cc(/C=C(\C#N)C(=O)N2CCN(C(=O)[O-])C[C@H]2C#N)c(C)n1CC(C)C ZINC000830030036 604155067 /nfs/dbraw/zinc/15/50/67/604155067.db2.gz LSNDMRKUXMASJW-SMHZUEHJSA-N -1 0 383.452 2.382 20 50 GEGDRM O=C([O-])N1CC[C@](F)(C(=O)Oc2ccc([N+](=O)[O-])cc2Br)C1 ZINC000831915072 604158670 /nfs/dbraw/zinc/15/86/70/604158670.db2.gz UOTJOEGIYJNBBE-GFCCVEGCSA-N -1 0 377.122 2.355 20 50 GEGDRM Cc1[nH]c(C(=O)[O-])c(C)c1C(=O)NNC(=O)c1ccccc1Br ZINC000832845312 604263578 /nfs/dbraw/zinc/26/35/78/604263578.db2.gz ASDLEWTXFGAURA-UHFFFAOYSA-N -1 0 380.198 2.167 20 50 GEGDRM C[C@@H](CC(=O)NNC(=O)Cc1c[nH]c2ccccc12)[C@H]1CCCN(C(=O)[O-])C1 ZINC000824672064 604286549 /nfs/dbraw/zinc/28/65/49/604286549.db2.gz QUQKZCXDDIQVDH-KBPBESRZSA-N -1 0 386.452 2.274 20 50 GEGDRM Cc1[nH]c(C(=O)[O-])c(C)c1C(=O)NNC(=O)NCc1cccc(C(F)(F)F)c1 ZINC000832845652 604296595 /nfs/dbraw/zinc/29/65/95/604296595.db2.gz KPMFIIWQCZLUEI-UHFFFAOYSA-N -1 0 398.341 2.493 20 50 GEGDRM Cc1c(C(=O)NNc2cc(C)ccc2F)nnn1C1CCN(C(=O)[O-])CC1 ZINC000830333331 604412829 /nfs/dbraw/zinc/41/28/29/604412829.db2.gz UQAPJSHKWGXQFK-UHFFFAOYSA-N -1 0 376.392 2.106 20 50 GEGDRM C[C@H](NC(=O)[O-])c1ccc(CNC(=O)NNC(=O)c2ccc(C#N)cc2)cc1 ZINC000825389218 604426226 /nfs/dbraw/zinc/42/62/26/604426226.db2.gz OQALEBJBNVBGJH-LBPRGKRZSA-N -1 0 381.392 2.031 20 50 GEGDRM C[C@H](NC(=O)[O-])c1ccc(CNC(=O)NNC(=O)Cc2ccccc2F)cc1 ZINC000825387917 604440665 /nfs/dbraw/zinc/44/06/65/604440665.db2.gz ACKNFGHCENDLFK-LBPRGKRZSA-N -1 0 388.399 2.227 20 50 GEGDRM Cc1cc(/C=C(\C#N)C(=O)N2CC[C@@H](NC(=O)[O-])C2)c(C)n1C[C@H]1CCCO1 ZINC000830031311 604465470 /nfs/dbraw/zinc/46/54/70/604465470.db2.gz VAEJKYYMFZDDSL-AMNWKIMCSA-N -1 0 386.452 2.059 20 50 GEGDRM CC(C)(C(=O)[O-])[C@H](NC(=O)NNC(=O)c1ccc(C#N)cc1)c1ccccc1 ZINC000826103789 604531647 /nfs/dbraw/zinc/53/16/47/604531647.db2.gz XHJCSTOEWKITFC-MRXNPFEDSA-N -1 0 380.404 2.354 20 50 GEGDRM COc1ccccc1CC(=O)NNC(=O)N[C@H](c1ccccc1)C(C)(C)C(=O)[O-] ZINC000832602983 604533363 /nfs/dbraw/zinc/53/33/63/604533363.db2.gz XKYYBINPZCXFEZ-GOSISDBHSA-N -1 0 399.447 2.420 20 50 GEGDRM CCCn1c(C)cc(/C=C(\C#N)C(=O)O[C@@H](C)c2cn(CC(=O)[O-])nn2)c1C ZINC000829580209 604673670 /nfs/dbraw/zinc/67/36/70/604673670.db2.gz RWMUZEAAAZJNGY-BRSWLGOBSA-N -1 0 385.424 2.402 20 50 GEGDRM CCc1ccc(-c2cc(C(=O)NNC(=O)[C@H]3CCC[C@@H](C(=O)[O-])C3)[nH]n2)cc1 ZINC000830228820 604709635 /nfs/dbraw/zinc/70/96/35/604709635.db2.gz GIXOXZZCNZDCTR-LSDHHAIUSA-N -1 0 384.436 2.291 20 50 GEGDRM Cc1ccc(C)c(-c2cc(C(=O)NNC(=O)[C@H]3CCC[C@H](C(=O)[O-])C3)[nH]n2)c1 ZINC000832923720 604711203 /nfs/dbraw/zinc/71/12/03/604711203.db2.gz BQTKSKZSMOLOJE-KBPBESRZSA-N -1 0 384.436 2.346 20 50 GEGDRM O=C([O-])N(CC(=O)NNc1ccc(OC(F)(F)F)cc1)C[C@@H]1CCCO1 ZINC000831473382 604770779 /nfs/dbraw/zinc/77/07/79/604770779.db2.gz BXCMZISZQUPCPC-LBPRGKRZSA-N -1 0 377.319 2.187 20 50 GEGDRM C[C@]1(C(=O)NN=c2ccc(C(=O)[O-])c[nH]2)CCCN(C(=O)c2ccccc2)C1 ZINC000833552669 604800927 /nfs/dbraw/zinc/80/09/27/604800927.db2.gz FNZCKQKTYYMJEM-FQEVSTJZSA-N -1 0 382.420 2.165 20 50 GEGDRM CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H](C(=O)NN=c2ccc(C(=O)[O-])c[nH]2)C1 ZINC000833439919 604802539 /nfs/dbraw/zinc/80/25/39/604802539.db2.gz CDMFFMHCJDIRRE-DGCLKSJQSA-N -1 0 378.429 2.306 20 50 GEGDRM C[C@H](Oc1cccc(Br)c1)C(=O)NN=c1ccc(C(=O)[O-])c[nH]1 ZINC000833541108 604806769 /nfs/dbraw/zinc/80/67/69/604806769.db2.gz YLDPQBFEQDQLAP-VIFPVBQESA-N -1 0 380.198 2.453 20 50 GEGDRM C[C@H](CC(=O)NNC(=O)Cn1ccc2ccccc21)C1CCN(C(=O)[O-])CC1 ZINC000824671669 604839131 /nfs/dbraw/zinc/83/91/31/604839131.db2.gz JJLJWECDSQJZLL-CQSZACIVSA-N -1 0 386.452 2.205 20 50 GEGDRM C[C@H](C(=O)[O-])n1cccc1C=NNC(=O)COc1ccc(Br)cc1 ZINC000833406506 605038083 /nfs/dbraw/zinc/03/80/83/605038083.db2.gz HLICXEDIGJZCOI-LLVKDONJSA-N -1 0 394.225 2.425 20 50 GEGDRM CC[C@H](NC(=O)[O-])C(=O)NNc1cc(C(F)(F)F)nc(-c2ccccn2)n1 ZINC000827524547 605157249 /nfs/dbraw/zinc/15/72/49/605157249.db2.gz MBICASJSYMCEQD-QMMMGPOBSA-N -1 0 384.318 2.047 20 50 GEGDRM C[C@H](Sc1ccccc1C(=O)NNc1cccc(S(C)(=O)=O)c1)C(=O)[O-] ZINC000833546037 605199057 /nfs/dbraw/zinc/19/90/57/605199057.db2.gz OLVUDYKXTNKEAO-NSHDSACASA-N -1 0 394.474 2.412 20 50 GEGDRM CC(C)(C)C(=O)Cn1cc(C(=O)NNc2ccc(C(=O)[O-])c(Cl)c2)nn1 ZINC000833420415 605244948 /nfs/dbraw/zinc/24/49/48/605244948.db2.gz JXFWVCWJSADNQL-UHFFFAOYSA-N -1 0 379.804 2.002 20 50 GEGDRM COc1ccc(C)cc1N1C[C@H](C(=O)NNc2ccccc2C(=O)[O-])CC1=O ZINC000833730566 605261066 /nfs/dbraw/zinc/26/10/66/605261066.db2.gz HLDFFEVSZMOTEB-CYBMUJFWSA-N -1 0 383.404 2.198 20 50 GEGDRM Cn1ncc2c1nc(NNC(=O)c1cc3ccccc3cc1NC(=O)[O-])[nH]c2=O ZINC000831055300 605288242 /nfs/dbraw/zinc/28/82/42/605288242.db2.gz RTMFJGVLFQQEFB-UHFFFAOYSA-N -1 0 393.363 2.069 20 50 GEGDRM COc1ccc2c(c1)c(C(=O)NNC(=O)CNC(=O)[O-])c(C)n2C1CCCC1 ZINC000833891071 605471268 /nfs/dbraw/zinc/47/12/68/605471268.db2.gz CLPDPFVWCMWXKR-UHFFFAOYSA-N -1 0 388.424 2.102 20 50 GEGDRM C[C@H](Oc1ccc(F)cc1)C(=O)NNC(=O)C[C@@H](NC(=O)[O-])c1ccccc1 ZINC000825616756 605564328 /nfs/dbraw/zinc/56/43/28/605564328.db2.gz KALBCMCWOZPTKF-BLLLJJGKSA-N -1 0 389.383 2.139 20 50 GEGDRM O=C([O-])N[C@H]1CCCCCC[C@H]1C(=O)NNC(=O)CCc1ccccc1O ZINC000832350979 605567671 /nfs/dbraw/zinc/56/76/71/605567671.db2.gz YWXYIGFELILPSD-CABCVRRESA-N -1 0 377.441 2.079 20 50 GEGDRM O=C([O-])N[C@@H]1CCCCCC[C@@H]1C(=O)NNC(=O)CCc1ccccc1O ZINC000832350982 605567724 /nfs/dbraw/zinc/56/77/24/605567724.db2.gz YWXYIGFELILPSD-LSDHHAIUSA-N -1 0 377.441 2.079 20 50 GEGDRM CC(C)(C)OC(=O)N1CCCc2cccc(C=NNC(=O)NCC(=O)[O-])c21 ZINC000833441777 605584710 /nfs/dbraw/zinc/58/47/10/605584710.db2.gz MAVJFVQTZOAWJE-UHFFFAOYSA-N -1 0 376.413 2.092 20 50 GEGDRM O=C([O-])N1CCSC[C@@H]1CC(=O)NNC(=O)c1ccc(Cl)cc1Cl ZINC000831414418 605602937 /nfs/dbraw/zinc/60/29/37/605602937.db2.gz NUUSXZLXPGLVSX-VIFPVBQESA-N -1 0 392.264 2.240 20 50 GEGDRM O=C([O-])N[C@@H](CC(=O)NNC(=O)c1cccc(OC(F)F)c1)c1ccccc1 ZINC000834126262 605604184 /nfs/dbraw/zinc/60/41/84/605604184.db2.gz JYLHMEKPWHAXMQ-AWEZNQCLSA-N -1 0 393.346 2.448 20 50 GEGDRM O=C([O-])NC[C@H](NC(=O)NNC(=O)c1ccoc1)c1ccc2ccccc2c1 ZINC000834207863 605671772 /nfs/dbraw/zinc/67/17/72/605671772.db2.gz VRHCXKLQTJOGQX-INIZCTEOSA-N -1 0 382.376 2.386 20 50 GEGDRM Cc1sc2[nH]c(CC(=O)NN=CC(C)(C)N(C)C(=O)[O-])nc(=O)c2c1C ZINC000833937998 605698539 /nfs/dbraw/zinc/69/85/39/605698539.db2.gz SQQGHYJJMBZRFE-UHFFFAOYSA-N -1 0 379.442 2.047 20 50 GEGDRM O=C([O-])N1CCC[C@@H]1[C@@H]1CCCC1=NNC(=O)c1n[nH]c(=O)c2ccccc21 ZINC000834045448 605723418 /nfs/dbraw/zinc/72/34/18/605723418.db2.gz OHHFDDZCIMJNHC-UKRRQHHQSA-N -1 0 383.408 2.364 20 50 GEGDRM O=C([O-])N1CCOC[C@@H]1[C@H]1CCCC1=NNC(=O)c1ccc2ccccc2n1 ZINC000834046254 605738337 /nfs/dbraw/zinc/73/83/37/605738337.db2.gz ZMWKXVRJROFGTG-KBXCAEBGSA-N -1 0 382.420 2.500 20 50 GEGDRM O=C([O-])N1CCOC[C@@H]1[C@H]1CCCC1=NNC(=O)c1cccc2ncccc21 ZINC000834045473 605742621 /nfs/dbraw/zinc/74/26/21/605742621.db2.gz OLOHLUYLAIZGRW-MAUKXSAKSA-N -1 0 382.420 2.500 20 50 GEGDRM O=C([O-])N1CCOC[C@@H]1[C@@H]1CCCC1=NNC(=O)c1cccc2cccnc21 ZINC000834044830 605742626 /nfs/dbraw/zinc/74/26/26/605742626.db2.gz JOEQXIZJMBSFFD-RHSMWYFYSA-N -1 0 382.420 2.500 20 50 GEGDRM CC(C)[C@H](C(=O)NNc1cccc(C(=O)[O-])c1)n1nnc(-c2ccccc2)n1 ZINC000833465251 605773919 /nfs/dbraw/zinc/77/39/19/605773919.db2.gz JBIHJRZSDLHYHQ-MRXNPFEDSA-N -1 0 380.408 2.379 20 50 GEGDRM Cc1cc(C(=O)NNC(=O)[C@@H](C)Oc2ccc(F)cc2)ccc1NC(=O)[O-] ZINC000829957068 605803749 /nfs/dbraw/zinc/80/37/49/605803749.db2.gz UNEAWXRQIMMTRI-LLVKDONJSA-N -1 0 375.356 2.453 20 50 GEGDRM O=C([O-])NCCC(=O)NNC(=O)CSCc1ccc(Cl)cc1Cl ZINC000834226768 605841599 /nfs/dbraw/zinc/84/15/99/605841599.db2.gz AVHAPSVGLBTLRD-UHFFFAOYSA-N -1 0 380.253 2.032 20 50 GEGDRM COc1ccccc1SCC(=O)NNc1oc(C(C)C)nc1-c1nnn[n-]1 ZINC000826221014 608120818 /nfs/dbraw/zinc/12/08/18/608120818.db2.gz KUIZPYTYIUVLIJ-UHFFFAOYSA-N -1 0 389.441 2.222 20 50 GEGDRM N#CC(=Cc1ccc(OCC(=O)[O-])cc1)C(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000826379162 608217342 /nfs/dbraw/zinc/21/73/42/608217342.db2.gz KRXHQPCLZJSSCB-NVNXTCNLSA-N -1 0 375.344 2.120 20 50 GEGDRM Cn1ncc(C(=O)NN=c2cc(-c3nnn[n-]3)cc(Cl)[nH]2)c1-c1ccccc1 ZINC000826365756 608560765 /nfs/dbraw/zinc/56/07/65/608560765.db2.gz BXKMYOKPSVBJGO-UHFFFAOYSA-N -1 0 395.814 2.073 20 50 GEGDRM CC[C@H](OC1CCCCC1)C(=O)NN=c1cc(-c2nnn[n-]2)cc(Cl)[nH]1 ZINC000825154432 608575515 /nfs/dbraw/zinc/57/55/15/608575515.db2.gz OWCSBVSGSHZOQP-LBPRGKRZSA-N -1 0 379.852 2.486 20 50 GEGDRM O=C(NN=c1cc(-c2nnn[n-]2)cc(Cl)[nH]1)c1cc(Cl)cc([N+](=O)[O-])c1 ZINC000826445676 608579186 /nfs/dbraw/zinc/57/91/86/608579186.db2.gz FIFZULPZPGYUNU-UHFFFAOYSA-N -1 0 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