smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(C(=O)[O-])sc1S(=O)(=O)[N-]NC(=O)CCC1CCCCC1 ZINC000831939414 601203989 /nfs/dbraw/zinc/20/39/89/601203989.db2.gz MZAWHLMFZMWPQC-UHFFFAOYSA-N -2 0 390.483 2.125 20 50 GEGDRL O=C([O-])c1cc(Cl)cc(S(=O)(=O)[N-][N-]C(=O)c2cc3ccccc3o2)c1 ZINC000833297340 601388002 /nfs/dbraw/zinc/38/80/02/601388002.db2.gz LUIKCMVWVQLLSG-UHFFFAOYSA-N -3 0 394.792 2.408 20 50 GEGDRL C[C@@H](C(=O)NN=c1[n-]c(-c2ccncc2)no1)[C@H](NC(=O)[O-])c1ccccc1 ZINC000823702084 602809763 /nfs/dbraw/zinc/80/97/63/602809763.db2.gz JAVZNDOWHUYZMM-RISCZKNCSA-N -2 0 382.380 2.220 20 50 GEGDRL O=C([O-])N[C@H](CNC(=O)N[N-]C(=O)c1cc2ccccc2o1)c1ccccc1 ZINC000832134975 603669767 /nfs/dbraw/zinc/66/97/67/603669767.db2.gz GXDGNFIDMRNQRS-CQSZACIVSA-N -2 0 382.376 2.386 20 50 GEGDRL O=C([O-])N[C@@H](CNC(=O)N[N-]C(=O)c1ccc2ccccc2n1)c1ccccc1 ZINC000832136880 603891250 /nfs/dbraw/zinc/89/12/50/603891250.db2.gz WCQITWWMTCOAJQ-KRWDZBQOSA-N -2 0 393.403 2.188 20 50 GEGDRL Cc1oc(CN(C)C(=O)N[N-]C(=O)C(F)(F)Oc2ccccc2)cc1C(=O)[O-] ZINC000833025755 600775781 /nfs/dbraw/zinc/77/57/81/600775781.db2.gz SLAGDOJQHCXBSE-UHFFFAOYSA-N -2 0 397.334 2.131 20 50 GEGDRL CC(C)(C(=O)N[N-]S(=O)(=O)c1ccc(/C=C\C(=O)[O-])cc1)c1ccccc1 ZINC000826081404 601331571 /nfs/dbraw/zinc/33/15/71/601331571.db2.gz RQBUBPVCOUTSGG-RAXLEYEMSA-N -2 0 388.445 2.072 20 50 GEGDRL O=C([O-])C1(CNC(=O)N[N-]C(=O)c2ccc(Br)s2)CCCC1 ZINC000833135616 601410798 /nfs/dbraw/zinc/41/07/98/601410798.db2.gz FWORMFWFMHJRHI-UHFFFAOYSA-N -2 0 390.259 2.100 20 50 GEGDRL C[C@H](C(=O)NN=c1[n-]c(-c2ccncc2)no1)[C@@H](NC(=O)[O-])c1ccccc1 ZINC000823702085 602810098 /nfs/dbraw/zinc/81/00/98/602810098.db2.gz JAVZNDOWHUYZMM-SMDDNHRTSA-N -2 0 382.380 2.220 20 50 GEGDRL O=C([O-])N[C@H]1CC[C@H](C(=O)N[N-]C(=O)c2ccc(COc3ccccc3)o2)C1 ZINC000832281100 603435656 /nfs/dbraw/zinc/43/56/56/603435656.db2.gz 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O=C([O-])c1cc(S(=O)(=O)[N-]NC(=O)CC23CC4CC(CC(C4)C2)C3)cs1 ZINC000833095930 600671685 /nfs/dbraw/zinc/67/16/85/600671685.db2.gz UNHDPFLQVNJOOF-UHFFFAOYSA-N -2 0 398.506 2.362 20 50 GEGDRL O=C([O-])c1c(F)cccc1S(=O)(=O)[N-]NC(=O)C12CC3CC(CC(C3)C1)C2 ZINC000833294604 601857498 /nfs/dbraw/zinc/85/74/98/601857498.db2.gz MDURWMRNAXJCKB-UHFFFAOYSA-N -2 0 396.440 2.050 20 50 GEGDRL O=C([O-])N1CCC[C@H](C(=O)N[N-]C(=O)c2ccc(COc3ccccc3)o2)C1 ZINC000831735808 605158302 /nfs/dbraw/zinc/15/83/02/605158302.db2.gz AWBIGLKABMXSOA-ZDUSSCGKSA-N -2 0 387.392 2.010 20 50 GEGDRL C=CCn1c(=O)c2ccc(C(=O)NNc3ccccc3C(=O)[O-])cc2[n-]c1=S ZINC000833380764 605257747 /nfs/dbraw/zinc/25/77/47/605257747.db2.gz OKQKTTQUIHJPMF-UHFFFAOYSA-N -2 0 396.428 2.326 20 50 GEGDRL O=C([O-])c1cc(S(=O)(=O)[N-]NC(=O)NC2CCCC2)c(Cl)cc1Cl ZINC000833148230 601327575 /nfs/dbraw/zinc/32/75/75/601327575.db2.gz FUIAEBAJPXESMB-UHFFFAOYSA-N -2 0 396.252 2.127 20 50 GEGDRL O=C([O-])N[C@@H]1CC[C@@H](C(=O)N[N-]C(=O)c2ccc(COc3ccccc3)o2)C1 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/nfs/dbraw/zinc/23/60/62/603236062.db2.gz FQXJTJBJHGCCOC-CYBMUJFWSA-N -2 0 387.392 2.152 20 50 GEGDRL O=C([O-])NCC(=O)N[N-]C(=O)c1cc2sc(Nc3ccccc3)nc2s1 ZINC000834203741 605452553 /nfs/dbraw/zinc/45/25/53/605452553.db2.gz YULIAOSPJXFYBB-UHFFFAOYSA-N -2 0 391.434 2.130 20 50 GEGDRL Cc1oc(S(=O)(=O)[N-]NC(=O)c2c(Cl)cccc2Cl)cc1C(=O)[O-] ZINC000833026984 601234099 /nfs/dbraw/zinc/23/40/99/601234099.db2.gz MIEZPXYMINMJER-UHFFFAOYSA-N -2 0 393.204 2.216 20 50 GEGDRL Cc1cc(C(=O)NNC(=O)c2ccc(Cl)cc2[O-])cc(C)c1OCC(=O)[O-] ZINC000832864963 601679970 /nfs/dbraw/zinc/67/99/70/601679970.db2.gz YLWHDEBDJUQHRO-UHFFFAOYSA-N -2 0 392.795 2.201 20 50 GEGDRL CCc1ccc(C(=O)N[N-]S(=O)(=O)c2ccc(Cl)c(C(=O)[O-])c2)cc1 ZINC000830232207 601827787 /nfs/dbraw/zinc/82/77/87/601827787.db2.gz HZFBYFNAGPFMGC-UHFFFAOYSA-N -2 0 382.825 2.224 20 50 GEGDRL O=C([O-])NC[C@@H]1CCCC[C@@H]1NC(=O)N[N-]C(=O)c1ccc2ccccc2n1 ZINC000832516462 603864498 /nfs/dbraw/zinc/86/44/98/603864498.db2.gz WBLLUQJKYJAQQV-ZFWWWQNUSA-N -2 0 385.424 2.005 20 50 GEGDRL O=C([O-])N1CCC[C@H]1[C@@H]1CCCC1=NNC(=O)c1cc([N+](=O)[O-])ccc1[O-] ZINC000834045001 605724828 /nfs/dbraw/zinc/72/48/28/605724828.db2.gz KRUQWGDNMKVXJA-RISCZKNCSA-N -2 0 376.369 2.329 20 50 GEGDRL CCn1c(=O)c2ccc(C(=O)NNc3cccc(C(=O)[O-])c3)cc2[n-]c1=S ZINC000833683707 605731555 /nfs/dbraw/zinc/73/15/55/605731555.db2.gz MLAHFSUJDQJMMO-UHFFFAOYSA-N -2 0 384.417 2.160 20 50 GEGDRL O=C([O-])c1cc(S(=O)(=O)[N-]NC(=O)NC2CCCCC2)c(Cl)cc1F ZINC000833148914 601831638 /nfs/dbraw/zinc/83/16/38/601831638.db2.gz UIWXEQLPFWFYRW-UHFFFAOYSA-N -2 0 393.824 2.003 20 50 GEGDRL O=C([O-])N[C@H]1CC[C@@H](C(=O)N[N-]C(=O)c2ccc(COc3ccccc3)o2)C1 ZINC000832281094 603435525 /nfs/dbraw/zinc/43/55/25/603435525.db2.gz XSFSOTICSOGXIZ-OLZOCXBDSA-N -2 0 387.392 2.056 20 50 GEGDRL O=C([O-])N1Cc2ccccc2C[C@@H]1C(=O)N[N-]C(=O)c1cc2ccccc2o1 ZINC000831742450 603497365 /nfs/dbraw/zinc/49/73/65/603497365.db2.gz GHJYPXBOUREQDF-OAHLLOKOSA-N -2 0 379.372 2.299 20 50 GEGDRL COc1ccccc1[C@@H](NC(=O)[O-])C(=O)N[N-]C(=O)c1cc2ccccc2o1 ZINC000829611258 603497389 /nfs/dbraw/zinc/49/73/89/603497389.db2.gz LFTFBQGIEFJXRO-MRXNPFEDSA-N -2 0 383.360 2.211 20 50 GEGDRL O=C([O-])NC[C@H]1CCC[C@H]1NC(=O)N[N-]C(=O)c1c(Cl)cccc1Cl ZINC000832475956 603750382 /nfs/dbraw/zinc/75/03/82/603750382.db2.gz RQDKWORQVOEHBO-LDYMZIIASA-N -2 0 389.239 2.374 20 50 GEGDRL O=C([O-])NCC(=O)N[N-]C(=O)c1ccc(COc2ccc3ccccc3c2)o1 ZINC000834203619 605446454 /nfs/dbraw/zinc/44/64/54/605446454.db2.gz VHXCNMLPGMCHOD-UHFFFAOYSA-N -2 0 383.360 2.040 20 50 GEGDRL C[C@@H]1C[C@@H](NC(=O)[O-])CCN1C(=O)N[N-]C(=O)c1c(Cl)cccc1Cl ZINC000825830783 605522445 /nfs/dbraw/zinc/52/24/45/605522445.db2.gz IJHDZZQMVZAFPI-BDAKNGLRSA-N -2 0 389.239 2.468 20 50 GEGDRL O=C([O-])N1CCOC[C@@H]1[C@H]1CCCC1=NNC(=O)c1ccc([O-])c(Cl)c1 ZINC000834045286 605744368 /nfs/dbraw/zinc/74/43/68/605744368.db2.gz NQACIYNURCUSNW-SMDDNHRTSA-N -2 0 381.816 2.310 20 50 GEGDRL O=C([O-])NNC(=O)NCCOc1ccc(Br)cc1C(F)(F)F ZINC000834251521 605941616 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381.816 2.310 20 50 GEGDRL O=C([O-])NCCCC(=O)N[N-]C(=O)c1csc(-c2ccc(Cl)cc2)n1 ZINC000834229648 605977965 /nfs/dbraw/zinc/97/79/65/605977965.db2.gz CPDZSPRZZJCHKD-UHFFFAOYSA-N -2 0 382.829 2.272 20 50 GEGDRL O=C(NN=c1cc(-c2nnn[n-]2)cc(Cl)[nH]1)c1cc(F)cc(Cl)c1[O-] ZINC000826445730 608575094 /nfs/dbraw/zinc/57/50/94/608575094.db2.gz HKZXBJNSWLDLBN-UHFFFAOYSA-N -2 0 384.158 2.170 20 50 GEGDRL O=C([O-])c1c(F)cccc1S(=O)(=O)[N-]NC(=O)c1ccc2ccccc2c1 ZINC000833148958 601860358 /nfs/dbraw/zinc/86/03/58/601860358.db2.gz VHPMVSCLBUHVGS-UHFFFAOYSA-N -2 0 388.376 2.300 20 50 GEGDRL O=C([O-])NCc1ccc(C(=O)[N-]NC(=O)CSc2ccc(Cl)cc2)o1 ZINC000832702537 603224604 /nfs/dbraw/zinc/22/46/04/603224604.db2.gz QWRPCQXCCLJLFO-UHFFFAOYSA-N -2 0 383.813 2.254 20 50 GEGDRL C[C@H]1CCc2sc(C(=O)N[N-]C(=O)c3ccc(CNC(=O)[O-])o3)cc2C1 ZINC000825955660 603233341 /nfs/dbraw/zinc/23/33/41/603233341.db2.gz KTOILCQJOPVPAF-VIFPVBQESA-N -2 0 377.422 2.308 20 50 GEGDRL COc1ccccc1[C@H](NC(=O)[O-])C(=O)N[N-]C(=O)c1cc2ccccc2o1 ZINC000829611256 603497425 /nfs/dbraw/zinc/49/74/25/603497425.db2.gz LFTFBQGIEFJXRO-INIZCTEOSA-N -2 0 383.360 2.211 20 50 GEGDRL CN(C[C@H]1CCCN1C(=O)N[N-]C(=O)c1c(Cl)cccc1Cl)C(=O)[O-] ZINC000828207091 603749673 /nfs/dbraw/zinc/74/96/73/603749673.db2.gz WFPXGWAASSJJKF-SECBINFHSA-N -2 0 389.239 2.422 20 50 GEGDRL CC(C)CCOc1ccc(C(=O)N[N-]S(=O)(=O)c2cc(C(=O)[O-])co2)cc1 ZINC000833484012 605182988 /nfs/dbraw/zinc/18/29/88/605182988.db2.gz IHZVDWFWVQKOFQ-UHFFFAOYSA-N -2 0 396.421 2.026 20 50 GEGDRL O=C([O-])NCC(=O)N[N-]C(=O)c1csc(-c2ccc(Cl)cc2Cl)n1 ZINC000834203059 605465122 /nfs/dbraw/zinc/46/51/22/605465122.db2.gz KMIFVJUKJGXQBH-UHFFFAOYSA-N -2 0 389.220 2.146 20 50 GEGDRL Cc1oc(S(=O)(=O)[N-]NC(=O)c2cc3c(s2)CC[C@H](C)C3)cc1C(=O)[O-] ZINC000833027444 601231437 /nfs/dbraw/zinc/23/14/37/601231437.db2.gz TZXXZZUSVBGWGX-QMMMGPOBSA-N -2 0 398.462 2.096 20 50 GEGDRL CC(C)(C)c1ccc(-c2ccc(C(=O)[N-]NC(=O)NCCNC(=O)[O-])o2)cc1 ZINC000823854918 602942704 /nfs/dbraw/zinc/94/27/04/602942704.db2.gz 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