smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1c(Cl)cccc1N1C(=O)C(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)[C@@H]1c1cccs1 ZINC000002462738 194161449 /nfs/dbraw/zinc/16/14/49/194161449.db2.gz SEOVFPNGIRFJCB-OALUTQOASA-N 0 1 467.890 4.371 3 5 aggregator JIBFMN Cc1c(Cl)cccc1N1C(=O)C(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)[C@H]1c1cccs1 ZINC000002462740 194161475 /nfs/dbraw/zinc/16/14/75/194161475.db2.gz SEOVFPNGIRFJCB-RTBURBONSA-N 0 1 467.890 4.371 3 5 aggregator JIBFMN O=C(NCCCCc1ccccc1)[C@]12CN(Cc3ccccc3)C[C@@H]1C(c1cccc([N+](=O)[O-])c1)=NO2 ZINC000059785500 563209174 /nfs/dbraw/zinc/20/91/74/563209174.db2.gz UZSJSDASZRZPIR-UHSQPCAPSA-N 0 1 498.583 4.339 3 5 JIBFMN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C2=NO[C@@H](c3ccccc3O)C2)cc1 ZINC000031905897 563109077 /nfs/dbraw/zinc/10/90/77/563109077.db2.gz RMAHUHMWPKNUTI-OAQYLSRUSA-N 0 1 453.476 4.275 1 5 JIBFMN Cn1ccc2ccc3c4[nH]c5c(cccc5CCCN5CCOCC5)c4c4c(c3c21)C(=O)NC4=O ZINC000013535157 562972566 /nfs/dbraw/zinc/97/25/66/562972566.db2.gz APPFRBZOALDJNI-UHFFFAOYSA-N 0 1 466.541 4.114 1 5 JIBFMN O=C(CCCCCN1CCN(c2ccccc2[N+](=O)[O-])CC1)N[C@H]1CCCc2ccccc21 ZINC000013586574 562976685 /nfs/dbraw/zinc/97/66/85/562976685.db2.gz ZBUOQRCOVPVZEE-QHCPKHFHSA-N 0 1 450.583 4.471 1 5 JIBFMN O=C(NCCCCc1ccccc1)[C@@]12CN(Cc3ccccc3)C[C@@H]1C(c1cccc([N+](=O)[O-])c1)=NO2 ZINC000059785499 563209213 /nfs/dbraw/zinc/20/92/13/563209213.db2.gz UZSJSDASZRZPIR-GGXMVOPNSA-N 0 1 498.583 4.339 3 5 JIBFMN Cc1cc(C)nc(NS(=O)(=O)c2ccc([N-][NH+]=c3c4ccccc4n(C)c4ccccc43)cc2)n1 ZINC000005538214 562934014 /nfs/dbraw/zinc/93/40/14/562934014.db2.gz ZCXDVCZDXCBIPR-UHFFFAOYSA-N 0 1 484.585 4.467 1 5 JIBFMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)n1 ZINC000005546111 562934188 /nfs/dbraw/zinc/93/41/88/562934188.db2.gz WLODZVNZJYFSJJ-UHFFFAOYSA-N 0 1 499.552 4.141 1 5 JIBFMN O=C(N[C@@H]1CCc2ccccc21)[C@@]12CN(Cc3ccccc3)C[C@H]1C(c1cccc([N+](=O)[O-])c1)=NO2 ZINC000059785779 563209210 /nfs/dbraw/zinc/20/92/10/563209210.db2.gz GROYXXKYNKBMIG-BXTSTYNKSA-N 0 1 482.540 4.004 3 5 JIBFMN O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1c2ccccc2nc2ccccc21 ZINC000005579233 562934191 /nfs/dbraw/zinc/93/41/91/562934191.db2.gz AWCZSYCCPWIDID-UHFFFAOYSA-N 0 1 455.499 4.231 1 5 JIBFMN O=C(CN1CCCCC1)Nc1cc2nc(CN3CCCCC3)[nH]c2c2c(=O)c3ccccc3oc12 ZINC000029056726 563093706 /nfs/dbraw/zinc/09/37/06/563093706.db2.gz YRSJEKGNSACEMC-UHFFFAOYSA-N 0 1 473.577 4.233 1 5 JIBFMN O=C(NCCCCc1ccccc1)[C@@]12CN(Cc3ccccc3)C[C@@H]1C(c1ccc([N+](=O)[O-])cc1)=NO2 ZINC000059785501 563209177 /nfs/dbraw/zinc/20/91/77/563209177.db2.gz AJVHLBIZFWJCAE-GGXMVOPNSA-N 0 1 498.583 4.339 3 5 aggregator JIBFMN O=C(NCCCCc1ccccc1)[C@]12CN(Cc3ccccc3)C[C@@H]1C(c1ccc([N+](=O)[O-])cc1)=NO2 ZINC000059785502 563209201 /nfs/dbraw/zinc/20/92/01/563209201.db2.gz AJVHLBIZFWJCAE-UHSQPCAPSA-N 0 1 498.583 4.339 3 5 aggregator JIBFMN CCOC(=O)c1c(C)[nH+]c(C)cc1NCc1ccc2c(c1)c(=O)c1ccccc1cc2-c1nn[n-]n1 ZINC000013742172 562987281 /nfs/dbraw/zinc/98/72/81/562987281.db2.gz LRTRZLGGAOWDNL-UHFFFAOYSA-N 0 1 480.528 4.334 1 5 JIBFMN O=[N+]([O-])c1cccc(-c2cc(-c3ccncc3)nc(N3CCN(Cc4ccccc4)CC3)n2)c1 ZINC000028474673 563065775 /nfs/dbraw/zinc/06/57/75/563065775.db2.gz JDSIJYUOTYPJIN-UHFFFAOYSA-N 0 1 452.518 4.436 1 5 JIBFMN CN1C[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C[C@@H]2c3cccc4[nH]c(Cl)c(c43)C[C@H]21 ZINC000029038733 563090976 /nfs/dbraw/zinc/09/09/76/563090976.db2.gz NLNAFNZFBHZFQC-AYPBNUJASA-N 0 1 493.995 4.038 1 5 JIBFMN O=C(N[C@@H]1CCc2ccccc21)[C@@]12CN(Cc3ccccc3)C[C@@H]1C(c1cccc([N+](=O)[O-])c1)=NO2 ZINC000059785778 563209185 /nfs/dbraw/zinc/20/91/85/563209185.db2.gz GROYXXKYNKBMIG-INNMJMHTSA-N 0 1 482.540 4.004 3 5 JIBFMN O=C(N[C@@H]1CCc2ccccc21)[C@]12CN(Cc3ccccc3)C[C@@H]1C(c1cccc([N+](=O)[O-])c1)=NO2 ZINC000013478409 562967229 /nfs/dbraw/zinc/96/72/29/562967229.db2.gz GROYXXKYNKBMIG-SKVJQKLOSA-N 0 1 482.540 4.004 3 5 JIBFMN CCOC(=O)c1c(C)nc(C)cc1OCc1ccc2c(c1)c(=O)c1ccccc1cc2-c1nn[nH]n1 ZINC000013742171 562987272 /nfs/dbraw/zinc/98/72/72/562987272.db2.gz UOBIGGUJOJQKKI-UHFFFAOYSA-N 0 1 481.512 4.301 1 5 JIBFMN O=C([N-][n+]1ccccc1C1=CC(CF)(CF)Oc2ccc([N+](=O)[O-])cc21)Nc1ccccc1 ZINC000026733153 563034219 /nfs/dbraw/zinc/03/42/19/563034219.db2.gz CVHOUKFODHRRLD-UHFFFAOYSA-O 0 1 453.425 4.160 1 5 JIBFMN Cc1c(Cl)cccc1N1C(=O)C(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)[C@@H]1c1cccs1 ZINC000002462735 194161505 /nfs/dbraw/zinc/16/15/05/194161505.db2.gz SEOVFPNGIRFJCB-RBUKOAKNSA-N 0 1 467.890 4.371 3 5 aggregator JIBFMN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C2=NO[C@H](c3ccccc3O)C2)cc1 ZINC000005579433 562934284 /nfs/dbraw/zinc/93/42/84/562934284.db2.gz RMAHUHMWPKNUTI-NRFANRHFSA-N 0 1 453.476 4.275 1 5 JIBFMN CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(C(=O)N3CCCCC3)cc2)c([N+](=O)[O-])c1 ZINC000013765363 562990502 /nfs/dbraw/zinc/99/05/02/562990502.db2.gz LDRWRZMQGSNUOM-UHFFFAOYSA-N 0 1 475.553 4.017 1 5 JIBFMN Cc1c(Cl)cccc1N1C(=O)C(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)[C@H]1c1cccs1 ZINC000002462741 194161531 /nfs/dbraw/zinc/16/15/31/194161531.db2.gz SEOVFPNGIRFJCB-MOPGFXCFSA-N 0 1 467.890 4.371 3 5 aggregator JIBFMN O=C(CCCCCN1CCN(c2ccccc2[N+](=O)[O-])CC1)N[C@@H]1CCCc2ccccc21 ZINC000013586573 562976667 /nfs/dbraw/zinc/97/66/67/562976667.db2.gz ZBUOQRCOVPVZEE-HSZRJFAPSA-N 0 1 450.583 4.471 1 5 JIBFMN