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]1CN(C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)C[C@H]1C(F)(F)F ZINC000263479892 655452177 /nfs/dbraw/zinc/45/21/77/655452177.db2.gz KNFWYPYYEDJUNH-HTQZYQBOSA-N -1 0 381.694 2.975 10 5 GFBERM O=[N+]([O-])c1ccc(Br)c(S(=O)(=O)N[C@@H]2COc3ccccc32)c1 ZINC000173078678 655162669 /nfs/dbraw/zinc/16/26/69/655162669.db2.gz KOBPHYOIDKQTPJ-GFCCVEGCSA-N -1 0 399.222 2.769 10 5 GFBERM O=C([O-])[C@@H]1CN(C(=O)Cc2ccc([N+](=O)[O-])cc2Cl)C[C@H]1C(F)(F)F ZINC000262126042 655443991 /nfs/dbraw/zinc/44/39/91/655443991.db2.gz GDPZTVNGEYWOAE-NXEZZACHSA-N -1 0 380.706 2.512 10 5 GFBERM O=C([O-])[C@@H]1CCCN(c2ccc(I)cc2[N+](=O)[O-])C1 ZINC000097333630 655034378 /nfs/dbraw/zinc/03/43/78/655034378.db2.gz XVKBZEGYCFVACV-MRVPVSSYSA-N -1 0 376.150 2.500 10 5 GFBERM O=C([O-])CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000070451309 570485425 /nfs/dbraw/zinc/48/54/25/570485425.db2.gz IUBPMNVCFZMQBD-UHFFFAOYSA-N -1 0 384.797 2.524 10 5 GFBERM Cc1c(NC(=O)N2CCC[C@@H](C(=O)[O-])C2)cc(Br)cc1[N+](=O)[O-] ZINC000263030911 553181124 /nfs/dbraw/zinc/18/11/24/553181124.db2.gz KNMNBXFAJHAJHG-SECBINFHSA-N -1 0 386.202 2.994 10 5 GFBERM CCS(=O)(=O)c1ccc([O-])c(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1 ZINC000001903666 206394592 /nfs/dbraw/zinc/39/45/92/206394592.db2.gz WAKGNCAUDBOFTN-RMKNXTFCSA-N -1 0 376.390 2.746 10 5 GFBERM O=C([O-])c1cc(-c2cccc(S(=O)(=O)N3CCCC3)c2)cc([N+](=O)[O-])c1 ZINC000095495436 208194562 /nfs/dbraw/zinc/19/45/62/208194562.db2.gz BCGURELVNSCCMS-UHFFFAOYSA-N -1 0 376.390 2.745 10 5 GFBERM CN(C)C[C@H]([N-]S(=O)(=O)c1c(Cl)cccc1[N+](=O)[O-])c1ccccc1 ZINC000119518557 551217059 /nfs/dbraw/zinc/21/70/59/551217059.db2.gz MLBUKIJXVSBZMA-AWEZNQCLSA-N -1 0 383.857 2.829 10 5 GFBERM O=C([O-])c1ccc([N+](=O)[O-])cc1-c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000095495440 208198009 /nfs/dbraw/zinc/19/80/09/208198009.db2.gz BKNOOZDXSHAIPV-UHFFFAOYSA-N -1 0 376.390 2.745 10 5 GFBERM CSc1ccc(C(=O)N2C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C2)cc1[N+](=O)[O-] ZINC000262290532 655444949 /nfs/dbraw/zinc/44/49/49/655444949.db2.gz ORWHPDVLXXFXGS-RKDXNWHRSA-N -1 0 378.328 2.652 10 5 GFBERM O=C([O-])c1ccc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1[N+](=O)[O-] ZINC000095495438 211250211 /nfs/dbraw/zinc/25/02/11/211250211.db2.gz JGEGLBSDJMDOQA-UHFFFAOYSA-N -1 0 376.390 2.745 10 5 GFBERM O=C([O-])c1ccc(-c2cccc(S(=O)(=O)N3CCCC3)c2)cc1[N+](=O)[O-] ZINC000095495435 211250333 /nfs/dbraw/zinc/25/03/33/211250333.db2.gz YDEXTIFYTDMFSY-UHFFFAOYSA-N -1 0 376.390 2.745 10 5 GFBERM O=C([N-]S(=O)(=O)c1c(Cl)cccc1[N+](=O)[O-])c1cccc2cc[nH]c21 ZINC000174113357 655192475 /nfs/dbraw/zinc/19/24/75/655192475.db2.gz KCSHSRGZDILIGL-UHFFFAOYSA-N -1 0 379.781 2.848 10 5 GFBERM O=C([O-])[C@H](CSCc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O ZINC000002044855 212143869 /nfs/dbraw/zinc/14/38/69/212143869.db2.gz YLZUDHLVTGASQU-HNNXBMFYSA-N -1 0 386.385 2.577 10 5 GFBERM O=C([O-])[C@@H]1CN(C(=O)Nc2cccc([N+](=O)[O-])c2Cl)C[C@H]1C(F)(F)F ZINC000263037386 655448754 /nfs/dbraw/zinc/44/87/54/655448754.db2.gz LLFOBAPVARZASQ-RNFRBKRXSA-N -1 0 381.694 2.975 10 5 GFBERM CSc1ccc([N+](=O)[O-])c(C(=O)N2C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C2)c1 ZINC000262321266 655445096 /nfs/dbraw/zinc/44/50/96/655445096.db2.gz RHTHUZLLTIDTPN-NXEZZACHSA-N -1 0 378.328 2.652 10 5 GFBERM CN(C)C[C@@H]([N-]S(=O)(=O)c1c(Cl)cccc1[N+](=O)[O-])c1ccccc1 ZINC000119518671 551217369 /nfs/dbraw/zinc/21/73/69/551217369.db2.gz MLBUKIJXVSBZMA-CQSZACIVSA-N -1 0 383.857 2.829 10 5 GFBERM Cc1c(NC(=O)N2CCC[C@H](C(=O)[O-])C2)cc(Br)cc1[N+](=O)[O-] ZINC000263030912 553181130 /nfs/dbraw/zinc/18/11/30/553181130.db2.gz KNMNBXFAJHAJHG-VIFPVBQESA-N -1 0 386.202 2.994 10 5 GFBERM O=C([O-])[C@@H]1CN(C(=O)OCc2ccccc2)CCN1Cc1ccc([N+](=O)[O-])cc1 ZINC000008698740 204283766 /nfs/dbraw/zinc/28/37/66/204283766.db2.gz VJFWOCFRWHRFLH-SFHVURJKSA-N -1 0 399.403 2.502 10 5 GFBERM O=C([O-])[C@H]1CCCCN1Cc1cc(I)cc([N+](=O)[O-])c1 ZINC000263412100 655451806 /nfs/dbraw/zinc/45/18/06/655451806.db2.gz LROXIUQXMYIGHI-GFCCVEGCSA-N -1 0 390.177 2.639 10 5 GFBERM COc1cc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(Cl)cc1C(=O)[O-] ZINC000005512078 204137228 /nfs/dbraw/zinc/13/72/28/204137228.db2.gz YFGDRORTMHYJQH-UHFFFAOYSA-N -1 0 376.708 2.756 10 5 GFBERM COc1ccc(-n2[n-]c(=O)c3nc4cc(Cl)ccc4c(O)c3c2=O)c(C)c1 ZINC000000600487 206308220 /nfs/dbraw/zinc/30/82/20/206308220.db2.gz PSTDMIAVUUYOOQ-UHFFFAOYSA-N -1 0 383.791 2.903 10 5 in-vitro GFBERM Cc1c(Br)c(N2C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C2)ncc1[N+](=O)[O-] ZINC000263563065 553189672 /nfs/dbraw/zinc/18/96/72/553189672.db2.gz SZZXMQZSHAQVOM-RNFRBKRXSA-N -1 0 398.135 2.760 10 5 GFBERM O=C([O-])[C@@H]1CCCCN1Cc1cc(I)cc([N+](=O)[O-])c1 ZINC000263412101 655451729 /nfs/dbraw/zinc/45/17/29/655451729.db2.gz LROXIUQXMYIGHI-LBPRGKRZSA-N -1 0 390.177 2.639 10 5 GFBERM O=C([O-])c1cc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cc([N+](=O)[O-])c1 ZINC000095495439 211249593 /nfs/dbraw/zinc/24/95/93/211249593.db2.gz XFGNUHAEATWFSO-UHFFFAOYSA-N -1 0 376.390 2.745 10 5 GFBERM COc1ccc(OC)c(-n2c3cc(Cl)ccc3cc3c(=O)[n-]c(=O)nc2-3)c1 ZINC000041076622 212040516 /nfs/dbraw/zinc/04/05/16/212040516.db2.gz ULHFJBICSADKMV-UHFFFAOYSA-N -1 0 383.791 2.849 10 5 GFBERM COc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)[O-])cc2C)cc1[N+](=O)[O-] ZINC000085342958 222323896 /nfs/dbraw/zinc/32/38/96/222323896.db2.gz ZQGWRSPFEJSQJG-UHFFFAOYSA-N -1 0 389.389 2.737 10 5 GFBERM CC(C)c1nc(C2([N-]S(=O)(=O)c3ccc([N+](=O)[O-])s3)CCCC2)no1 ZINC000177612381 552155884 /nfs/dbraw/zinc/15/58/84/552155884.db2.gz AUXLOJWOKWKNOR-UHFFFAOYSA-N -1 0 386.455 2.911 10 5 GFBERM O=[N+]([O-])c1ccc(Br)c(S(=O)(=O)N[C@H]2COc3ccccc32)c1 ZINC000173078685 655162665 /nfs/dbraw/zinc/16/26/65/655162665.db2.gz KOBPHYOIDKQTPJ-LBPRGKRZSA-N -1 0 399.222 2.769 10 5 GFBERM O=C([N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1cccc2cc[nH]c21 ZINC000173874478 655183602 /nfs/dbraw/zinc/18/36/02/655183602.db2.gz DWBAFSLRIADEGB-UHFFFAOYSA-N -1 0 379.781 2.848 10 5 GFBERM