smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+](C)CCCC1CC[NH+](CN2C(=O)N[C@@](C)(c3ccc([N+](=O)[O-])cc3)C2=O)CC1 ZINC000766383699 1078933314 /nfs/dbraw/zinc/93/33/14/1078933314.db2.gz ZVEGWOSATCVSEI-NRFANRHFSA-N 2 1 417.510 2.373 20 5 HEBDMP O=C(C1CC[NH+]([C@H]2CC[C@@H](C[N+](=O)[O-])C2)CC1)N1CC[NH+](Cc2ccccc2)CC1 ZINC001169024455 1079113144 /nfs/dbraw/zinc/11/31/44/1079113144.db2.gz HDRKFZPHJSGPHU-IRLDBZIGSA-N 2 1 414.550 2.488 20 5 HEBDMP CSc1nc(Cl)nc(-n2nc(C[N@H+](C)C(C)C)c3c2C[NH2+]CC3)c1[N+](=O)[O-] ZINC001164685047 719624396 /nfs/dbraw/zinc/62/43/96/719624396.db2.gz ZAPJRDQVGFVPMH-UHFFFAOYSA-N 2 1 411.919 2.432 20 5 HEBDMP CSc1nc(Cl)nc(-n2nc(C[N@@H+](C)C(C)C)c3c2C[NH2+]CC3)c1[N+](=O)[O-] ZINC001164685047 719624402 /nfs/dbraw/zinc/62/44/02/719624402.db2.gz ZAPJRDQVGFVPMH-UHFFFAOYSA-N 2 1 411.919 2.432 20 5 HEBDMP Cn1cc(C[N@@H+]2CC[C@H]3CN(c4cc(/C=C\[NH+](C)C)c([N+](=O)[O-])cn4)C[C@H]3C2)cn1 ZINC001164769491 721192889 /nfs/dbraw/zinc/19/28/89/721192889.db2.gz MNZVUAZLENQURM-QKJYYDANSA-N 2 1 411.510 2.214 20 5 HEBDMP Cn1cc(C[N@H+]2CC[C@H]3CN(c4cc(/C=C\[NH+](C)C)c([N+](=O)[O-])cn4)C[C@H]3C2)cn1 ZINC001164769491 721192898 /nfs/dbraw/zinc/19/28/98/721192898.db2.gz MNZVUAZLENQURM-QKJYYDANSA-N 2 1 411.510 2.214 20 5 HEBDMP C[NH+](C)CCCC1CC[NH+](CN2C(=O)N[C@](C)(c3ccc([N+](=O)[O-])cc3)C2=O)CC1 ZINC000766383701 1078933126 /nfs/dbraw/zinc/93/31/26/1078933126.db2.gz ZVEGWOSATCVSEI-OAQYLSRUSA-N 2 1 417.510 2.373 20 5 HEBDMP C[NH+](C)CCNC(=O)C1CC[NH+](Cc2c(Br)cccc2[N+](=O)[O-])CC1 ZINC000769159844 1080977640 /nfs/dbraw/zinc/97/76/40/1080977640.db2.gz FBQODULZUUEGPQ-UHFFFAOYSA-N 2 1 413.316 2.247 20 5 HEBDMP C[NH+](C)/C=C\c1cc(N2CC[N@@H+]3C[C@H](OCc4cccnc4)C[C@@H]3C2)ncc1[N+](=O)[O-] ZINC001164871494 721138169 /nfs/dbraw/zinc/13/81/69/721138169.db2.gz DYXAYBAOFINKPQ-JZOYJOIISA-N 2 1 424.505 2.397 20 5 HEBDMP C[NH+](C)/C=C\c1cc(N2CC[N@H+]3C[C@H](OCc4cccnc4)C[C@@H]3C2)ncc1[N+](=O)[O-] ZINC001164871494 721138174 /nfs/dbraw/zinc/13/81/74/721138174.db2.gz DYXAYBAOFINKPQ-JZOYJOIISA-N 2 1 424.505 2.397 20 5 HEBDMP CSc1nc(Cl)c([N+](=O)[O-])c(-n2nc(C[N@H+](C)C(C)C)c3c2C[NH2+]CC3)n1 ZINC001164686214 719607233 /nfs/dbraw/zinc/60/72/33/719607233.db2.gz ZIRUWRQLRXGNET-UHFFFAOYSA-N 2 1 411.919 2.432 20 5 HEBDMP CSc1nc(Cl)c([N+](=O)[O-])c(-n2nc(C[N@@H+](C)C(C)C)c3c2C[NH2+]CC3)n1 ZINC001164686214 719607240 /nfs/dbraw/zinc/60/72/40/719607240.db2.gz ZIRUWRQLRXGNET-UHFFFAOYSA-N 2 1 411.919 2.432 20 5 HEBDMP C[N@@H+](Cc1ccncc1)C1CC2(C1)CCN(c1ncc([N+](=O)[O-])c(C3C[NH2+]C3)n1)CC2 ZINC001164795933 721504675 /nfs/dbraw/zinc/50/46/75/721504675.db2.gz OSUKTBKYNXUQOV-UHFFFAOYSA-N 2 1 423.521 2.348 20 5 HEBDMP CC(C)[N@H+](C)CC1CC[NH+](CN2C(=O)N[C@](C)(c3ccc([N+](=O)[O-])cc3)C2=O)CC1 ZINC000738091037 1075960144 /nfs/dbraw/zinc/96/01/44/1075960144.db2.gz SECDAQXLNCMYHD-OAQYLSRUSA-N 2 1 417.510 2.372 20 5 HEBDMP CC(C)[N@@H+](C)CC1CC[NH+](CN2C(=O)N[C@](C)(c3ccc([N+](=O)[O-])cc3)C2=O)CC1 ZINC000738091037 1075960149 /nfs/dbraw/zinc/96/01/49/1075960149.db2.gz SECDAQXLNCMYHD-OAQYLSRUSA-N 2 1 417.510 2.372 20 5 HEBDMP CN(CCC1CC[NH+](C2CC[NH+](C)CC2)CC1)C(=O)c1cc([N+](=O)[O-])ccc1N ZINC000787117502 1081007072 /nfs/dbraw/zinc/00/70/72/1081007072.db2.gz SHIDBFLSFQTURG-UHFFFAOYSA-N 2 1 403.527 2.445 20 5 HEBDMP O=[N+]([O-])c1ccc(-c2ncn(C[NH+]3CCC(CC[NH+]4CCOCC4)CC3)n2)cc1 ZINC000738111752 1075965721 /nfs/dbraw/zinc/96/57/21/1075965721.db2.gz PSLGXULZFUPAPC-UHFFFAOYSA-N 2 1 400.483 2.245 20 5 HEBDMP Cn1cc(C[N@@H+]2CC[C@H]3CN(c4cc(/C=C/[NH+](C)C)c([N+](=O)[O-])cn4)C[C@H]3C2)cn1 ZINC001164769488 721192927 /nfs/dbraw/zinc/19/29/27/721192927.db2.gz MNZVUAZLENQURM-DPCDFWGDSA-N 2 1 411.510 2.214 20 5 HEBDMP Cn1cc(C[N@H+]2CC[C@H]3CN(c4cc(/C=C/[NH+](C)C)c([N+](=O)[O-])cn4)C[C@H]3C2)cn1 ZINC001164769488 721192931 /nfs/dbraw/zinc/19/29/31/721192931.db2.gz MNZVUAZLENQURM-DPCDFWGDSA-N 2 1 411.510 2.214 20 5 HEBDMP CC(C)[N@H+](C)CC1CC[NH+](CN2C(=O)N[C@@](C)(c3ccc([N+](=O)[O-])cc3)C2=O)CC1 ZINC000738091034 1075960091 /nfs/dbraw/zinc/96/00/91/1075960091.db2.gz SECDAQXLNCMYHD-NRFANRHFSA-N 2 1 417.510 2.372 20 5 HEBDMP CC(C)[N@@H+](C)CC1CC[NH+](CN2C(=O)N[C@@](C)(c3ccc([N+](=O)[O-])cc3)C2=O)CC1 ZINC000738091034 1075960096 /nfs/dbraw/zinc/96/00/96/1075960096.db2.gz SECDAQXLNCMYHD-NRFANRHFSA-N 2 1 417.510 2.372 20 5 HEBDMP Cn1cc(C[N@@H+]2CC[C@H]3CN(c4cc(/C=C/[NH+](C)C)c([N+](=O)[O-])cn4)C[C@@H]3C2)cn1 ZINC001164769495 721193176 /nfs/dbraw/zinc/19/31/76/721193176.db2.gz MNZVUAZLENQURM-RMSIBTEPSA-N 2 1 411.510 2.214 20 5 HEBDMP Cn1cc(C[N@H+]2CC[C@H]3CN(c4cc(/C=C/[NH+](C)C)c([N+](=O)[O-])cn4)C[C@@H]3C2)cn1 ZINC001164769495 721193186 /nfs/dbraw/zinc/19/31/86/721193186.db2.gz MNZVUAZLENQURM-RMSIBTEPSA-N 2 1 411.510 2.214 20 5 HEBDMP O=[N+]([O-])c1cnc(N2CCC[C@]3(CC[N@H+]3Cc3cccc(F)c3)C2)nc1C1C[NH2+]C1 ZINC001164995077 722213930 /nfs/dbraw/zinc/21/39/30/722213930.db2.gz GCFFGHLXEUTTCN-NRFANRHFSA-N 2 1 412.469 2.456 20 5 HEBDMP CC(C)[N@H+](C)CC1CC[NH+](CN2CC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)CC1 ZINC000738089414 1075959967 /nfs/dbraw/zinc/95/99/67/1075959967.db2.gz IUMFRBXUUCLMJS-UHFFFAOYSA-N 2 1 403.483 2.373 20 5 HEBDMP CC(C)[N@@H+](C)CC1CC[NH+](CN2CC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)CC1 ZINC000738089414 1075959974 /nfs/dbraw/zinc/95/99/74/1075959974.db2.gz IUMFRBXUUCLMJS-UHFFFAOYSA-N 2 1 403.483 2.373 20 5 HEBDMP O=[N+]([O-])c1ccc(-c2ncn(C[NH+]3CCC(OCC[NH+]4CCCC4)CC3)n2)cc1 ZINC000744442372 1077396954 /nfs/dbraw/zinc/39/69/54/1077396954.db2.gz YQINKKUIJKZKPQ-UHFFFAOYSA-N 2 1 400.483 2.388 20 5 HEBDMP O=C(C1CC[NH+]([C@@H]2CC[C@H](C[N+](=O)[O-])C2)CC1)N1CC[NH+](Cc2ccccc2)CC1 ZINC001169024457 1079113101 /nfs/dbraw/zinc/11/31/01/1079113101.db2.gz HDRKFZPHJSGPHU-RBBKRZOGSA-N 2 1 414.550 2.488 20 5 HEBDMP CC[NH+](CC)CC1CC[NH+](CN2C(=O)N[C@](C)(c3ccc([N+](=O)[O-])cc3)C2=O)CC1 ZINC000738071240 1075957987 /nfs/dbraw/zinc/95/79/87/1075957987.db2.gz OTKXFZHWJLNTHI-OAQYLSRUSA-N 2 1 417.510 2.373 20 5 HEBDMP C[N@@H+](Cc1ccccn1)[C@@H]1CCC[C@@H]2CN(c3ncc([N+](=O)[O-])c(C4C[NH2+]C4)n3)C[C@@H]21 ZINC001165018746 721832337 /nfs/dbraw/zinc/83/23/37/721832337.db2.gz ABFICXBXAWJWCY-AYOQOUSVSA-N 2 1 423.521 2.204 20 5 HEBDMP C[NH+](C)CCCC1CC[NH+](CN2CC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)CC1 ZINC000766383413 1078933400 /nfs/dbraw/zinc/93/34/00/1078933400.db2.gz YYSSDHORHXJXEP-UHFFFAOYSA-N 2 1 403.483 2.375 20 5 HEBDMP O=C(C1CC[NH+]([C@@H]2CC[C@@H](C[N+](=O)[O-])C2)CC1)N1CC[NH+](Cc2ccccc2)CC1 ZINC001169024453 1079113019 /nfs/dbraw/zinc/11/30/19/1079113019.db2.gz HDRKFZPHJSGPHU-IFMALSPDSA-N 2 1 414.550 2.488 20 5 HEBDMP CC[NH+](CC)CC1CC[NH+](CN2CC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)CC1 ZINC000738071687 1075957930 /nfs/dbraw/zinc/95/79/30/1075957930.db2.gz UMBPRONBFBSJIZ-UHFFFAOYSA-N 2 1 403.483 2.375 20 5 HEBDMP COc1cc2ncnc(-n3nc(C[N@H+](C)C(C)C)c4c3C[NH2+]CC4)c2cc1[N+](=O)[O-] ZINC001164683016 719622655 /nfs/dbraw/zinc/62/26/55/719622655.db2.gz QHOQTVFPHDJGBX-UHFFFAOYSA-N 2 1 411.466 2.218 20 5 HEBDMP COc1cc2ncnc(-n3nc(C[N@@H+](C)C(C)C)c4c3C[NH2+]CC4)c2cc1[N+](=O)[O-] ZINC001164683016 719622660 /nfs/dbraw/zinc/62/26/60/719622660.db2.gz QHOQTVFPHDJGBX-UHFFFAOYSA-N 2 1 411.466 2.218 20 5 HEBDMP C[NH+](C)/C=C/c1cc(N2CCc3ncc(C[NH+]4CCCC4)n3CC2)ncc1[N+](=O)[O-] ZINC001164736303 720579560 /nfs/dbraw/zinc/57/95/60/720579560.db2.gz HKSGGSABPIUCHO-WEVVVXLNSA-N 2 1 411.510 2.377 20 5 HEBDMP C[NH+](C)/C=C\c1cc(N2CCc3ncc(C[NH+]4CCCC4)n3CC2)ncc1[N+](=O)[O-] ZINC001164736302 720578552 /nfs/dbraw/zinc/57/85/52/720578552.db2.gz HKSGGSABPIUCHO-UITAMQMPSA-N 2 1 411.510 2.377 20 5 HEBDMP C[NH+](C)/C=C\c1cc(N2CC[N@@H+]3C[C@H](OCc4cccnc4)C[C@H]3C2)ncc1[N+](=O)[O-] ZINC001164871496 721138646 /nfs/dbraw/zinc/13/86/46/721138646.db2.gz DYXAYBAOFINKPQ-USTPLXNYSA-N 2 1 424.505 2.397 20 5 HEBDMP C[NH+](C)/C=C\c1cc(N2CC[N@H+]3C[C@H](OCc4cccnc4)C[C@H]3C2)ncc1[N+](=O)[O-] ZINC001164871496 721138650 /nfs/dbraw/zinc/13/86/50/721138650.db2.gz DYXAYBAOFINKPQ-USTPLXNYSA-N 2 1 424.505 2.397 20 5 HEBDMP Cn1cc(C[N@@H+]2CC[C@H]3CN(c4cc(/C=C\[NH+](C)C)c([N+](=O)[O-])cn4)C[C@@H]3C2)cn1 ZINC001164769497 721191821 /nfs/dbraw/zinc/19/18/21/721191821.db2.gz MNZVUAZLENQURM-WDSNSIQLSA-N 2 1 411.510 2.214 20 5 HEBDMP Cn1cc(C[N@H+]2CC[C@H]3CN(c4cc(/C=C\[NH+](C)C)c([N+](=O)[O-])cn4)C[C@@H]3C2)cn1 ZINC001164769497 721191837 /nfs/dbraw/zinc/19/18/37/721191837.db2.gz MNZVUAZLENQURM-WDSNSIQLSA-N 2 1 411.510 2.214 20 5 HEBDMP C[N@@H+](Cc1ccccn1)[C@@H]1CCC[C@H]2CN(c3ncc([N+](=O)[O-])c(C4C[NH2+]C4)n3)C[C@@H]21 ZINC001165018748 721832291 /nfs/dbraw/zinc/83/22/91/721832291.db2.gz ABFICXBXAWJWCY-ZYSHUDEJSA-N 2 1 423.521 2.204 20 5 HEBDMP CC[NH+](CC)CC1CC[NH+](CN2C(=O)N[C@@](C)(c3ccc([N+](=O)[O-])cc3)C2=O)CC1 ZINC000738071233 1075957997 /nfs/dbraw/zinc/95/79/97/1075957997.db2.gz OTKXFZHWJLNTHI-NRFANRHFSA-N 2 1 417.510 2.373 20 5 HEBDMP C[NH+](C)/C=C/c1cc(N2CC[N@@H+]3C[C@H](OCc4cccnc4)C[C@H]3C2)ncc1[N+](=O)[O-] ZINC001164871490 721137918 /nfs/dbraw/zinc/13/79/18/721137918.db2.gz DYXAYBAOFINKPQ-CNIPWFDFSA-N 2 1 424.505 2.397 20 5 HEBDMP C[NH+](C)/C=C/c1cc(N2CC[N@H+]3C[C@H](OCc4cccnc4)C[C@H]3C2)ncc1[N+](=O)[O-] ZINC001164871490 721137929 /nfs/dbraw/zinc/13/79/29/721137929.db2.gz DYXAYBAOFINKPQ-CNIPWFDFSA-N 2 1 424.505 2.397 20 5 HEBDMP C[NH+](C)/C=C/c1cc(N2CC[N@@H+]3C[C@H](OCc4cccnc4)C[C@@H]3C2)ncc1[N+](=O)[O-] ZINC001164871492 721138845 /nfs/dbraw/zinc/13/88/45/721138845.db2.gz DYXAYBAOFINKPQ-IGLJKTCPSA-N 2 1 424.505 2.397 20 5 HEBDMP C[NH+](C)/C=C/c1cc(N2CC[N@H+]3C[C@H](OCc4cccnc4)C[C@@H]3C2)ncc1[N+](=O)[O-] ZINC001164871492 721138850 /nfs/dbraw/zinc/13/88/50/721138850.db2.gz DYXAYBAOFINKPQ-IGLJKTCPSA-N 2 1 424.505 2.397 20 5 HEBDMP O=[N+]([O-])c1cnc(N2CCC[C@@]3(CC[N@H+]3Cc3cccc(F)c3)C2)nc1C1C[NH2+]C1 ZINC001164995078 722214030 /nfs/dbraw/zinc/21/40/30/722214030.db2.gz GCFFGHLXEUTTCN-OAQYLSRUSA-N 2 1 412.469 2.456 20 5 HEBDMP C[N@@H+](Cc1ccccn1)[C@@H]1CCC[C@@H]2CN(c3ncc([N+](=O)[O-])c(C4C[NH2+]C4)n3)C[C@H]21 ZINC001165018745 721832304 /nfs/dbraw/zinc/83/23/04/721832304.db2.gz ABFICXBXAWJWCY-ATZDWAIDSA-N 2 1 423.521 2.204 20 5 HEBDMP C[N@@H+](Cc1ccccn1)[C@@H]1CCC[C@H]2CN(c3ncc([N+](=O)[O-])c(C4C[NH2+]C4)n3)C[C@H]21 ZINC001165018747 721832214 /nfs/dbraw/zinc/83/22/14/721832214.db2.gz ABFICXBXAWJWCY-KFKAGJAMSA-N 2 1 423.521 2.204 20 5 HEBDMP O=C(C1CC[NH+]([C@H]2CC[C@H](C[N+](=O)[O-])C2)CC1)N1CC[NH+](Cc2ccccc2)CC1 ZINC001169024459 1079113008 /nfs/dbraw/zinc/11/30/08/1079113008.db2.gz HDRKFZPHJSGPHU-UNMCSNQZSA-N 2 1 414.550 2.488 20 5 HEBDMP CC(C)[N@H+](C)Cc1nn(-c2nc(Cl)nc(Cl)c2[N+](=O)[O-])c2c1CC[NH2+]C2 ZINC001164684150 719612462 /nfs/dbraw/zinc/61/24/62/719612462.db2.gz MOBLUDRETKPBBG-UHFFFAOYSA-N 2 1 400.270 2.363 20 5 HEBDMP CC(C)[N@@H+](C)Cc1nn(-c2nc(Cl)nc(Cl)c2[N+](=O)[O-])c2c1CC[NH2+]C2 ZINC001164684150 719612472 /nfs/dbraw/zinc/61/24/72/719612472.db2.gz MOBLUDRETKPBBG-UHFFFAOYSA-N 2 1 400.270 2.363 20 5 HEBDMP O=[N+]([O-])c1cccc(-c2ncn(C[NH+]3CCC(OCC[NH+]4CCCC4)CC3)n2)c1 ZINC000744442358 1077397011 /nfs/dbraw/zinc/39/70/11/1077397011.db2.gz YHSPXQNQDQKFOG-UHFFFAOYSA-N 2 1 400.483 2.388 20 5 HEBDMP