smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(CO[C@@H]1CCCCO1)[N+](=O)[O-] 96031942 571936837 /nfs/dbraw/zinc/93/68/37/571936837.db2.gz BFEGMSZCHMIMNA-HTQZYQBOSA-N 0 3 189.211 1.195 40 5 in-vitro ADBBHN CC(CO[C@H]1CCCCO1)[N+](=O)[O-] 96031944 571939148 /nfs/dbraw/zinc/93/91/48/571939148.db2.gz BFEGMSZCHMIMNA-SFYZADRCSA-N 0 3 189.211 1.195 40 5 in-vitro ADBBHN CCC[C@@H](OC(C)=O)C(C)[N+](=O)[O-] 1619051 167049785 /nfs/dbraw/zinc/04/97/85/167049785.db2.gz WUXHCJGHZGCLSZ-POYBYMJQSA-N 0 3 189.211 1.383 40 5 ADBBHN CCC[C@@H](OC(C)=O)C(C)[N+](=O)[O-] 1619049 167049964 /nfs/dbraw/zinc/04/99/64/167049964.db2.gz WUXHCJGHZGCLSZ-HTRCEHHLSA-N 0 3 189.211 1.383 40 5 ADBBHN CCC[C@H](OC(C)=O)C(C)[N+](=O)[O-] 1619048 167086976 /nfs/dbraw/zinc/08/69/76/167086976.db2.gz WUXHCJGHZGCLSZ-SVRRBLITSA-N 0 3 189.211 1.383 40 5 ADBBHN CCC[C@H](OC(C)=O)C(C)[N+](=O)[O-] 1619050 167088300 /nfs/dbraw/zinc/08/83/00/167088300.db2.gz WUXHCJGHZGCLSZ-XPUUQOCRSA-N 0 3 189.211 1.383 40 5 ADBBHN CNCc1cc([N+](=O)[O-])nn1C(C)C 72209738 168017213 /nfs/dbraw/zinc/01/72/13/168017213.db2.gz YXMZNDBMZCETKJ-UHFFFAOYSA-N 0 3 198.226 1.092 40 5 ADBBHN CC(CC(=O)c1ccccc1)[N+](=O)[O-] 1595433 168336060 /nfs/dbraw/zinc/33/60/60/168336060.db2.gz ZEMBUDLWKVRNIW-QMMMGPOBSA-N 0 3 193.202 1.925 40 5 ADBBHN CC(CO[C@H]1CCCCO1)[N+](=O)[O-] 96031943 168352106 /nfs/dbraw/zinc/35/21/06/168352106.db2.gz BFEGMSZCHMIMNA-YUMQZZPRSA-N 0 3 189.211 1.195 40 5 in-vitro ADBBHN CC(CO[C@@H]1CCCCO1)[N+](=O)[O-] 96031941 168353200 /nfs/dbraw/zinc/35/32/00/168353200.db2.gz BFEGMSZCHMIMNA-JGVFFNPUSA-N 0 3 189.211 1.195 40 5 in-vitro ADBBHN N=C(N)c1cc([N+](=O)[O-])ccc1Cl 116701389 169139206 /nfs/dbraw/zinc/13/92/06/169139206.db2.gz OZIRKNWIBVTGPI-UHFFFAOYSA-N 0 3 199.597 1.532 40 5 ADBBHN N=C(N)c1ccc(F)cc1[N+](=O)[O-] 199562289 169140750 /nfs/dbraw/zinc/14/07/50/169140750.db2.gz KNTNZGJSNHYCNP-UHFFFAOYSA-N 0 3 183.142 1.018 40 5 ADBBHN N=C(N)c1ccc(Cl)cc1[N+](=O)[O-] 199562046 169140766 /nfs/dbraw/zinc/14/07/66/169140766.db2.gz LUKZREORFWNALH-UHFFFAOYSA-N 0 3 199.597 1.532 40 5 ADBBHN N=C(N)c1ccc([N+](=O)[O-])cc1F 199759814 169141448 /nfs/dbraw/zinc/14/14/48/169141448.db2.gz VXBJBPUNKVVMHT-UHFFFAOYSA-N 0 3 183.142 1.018 40 5 ADBBHN NCc1c(F)cccc1[N+](=O)[O-] 83339992 169218626 /nfs/dbraw/zinc/21/86/26/169218626.db2.gz YBAPHTXMJJUSFH-UHFFFAOYSA-N 0 3 170.143 1.193 40 5 ADBBHN NCc1cc(F)cc([N+](=O)[O-])c1F 82636065 169220342 /nfs/dbraw/zinc/22/03/42/169220342.db2.gz DLBKXKAWNASZQG-UHFFFAOYSA-N 0 3 188.133 1.332 40 5 ADBBHN NCc1ccc([N+](=O)[O-])c(Cl)c1 77031576 169223435 /nfs/dbraw/zinc/22/34/35/169223435.db2.gz LPJUIKHUOVDBLR-UHFFFAOYSA-N 0 3 186.598 1.707 40 5 ADBBHN N[C@@H]1C=Cc2cc([N+](=O)[O-])ccc21 225752347 169251266 /nfs/dbraw/zinc/25/12/66/169251266.db2.gz LAWSASHVPRBLJP-SECBINFHSA-N 0 3 176.175 1.621 40 5 ADBBHN N[C@@H]1CCOc2ccc([N+](=O)[O-])cc21 16082989 169254814 /nfs/dbraw/zinc/25/48/14/169254814.db2.gz KHHZLZWSGWGNDT-MRVPVSSYSA-N 0 3 194.190 1.377 40 5 ADBBHN N[C@H]1C=Cc2cc([N+](=O)[O-])ccc21 225752363 169271001 /nfs/dbraw/zinc/27/10/01/169271001.db2.gz LAWSASHVPRBLJP-VIFPVBQESA-N 0 3 176.175 1.621 40 5 ADBBHN N[C@H]1CCOc2ccc([N+](=O)[O-])cc21 16082990 169276313 /nfs/dbraw/zinc/27/63/13/169276313.db2.gz KHHZLZWSGWGNDT-QMMMGPOBSA-N 0 3 194.190 1.377 40 5 ADBBHN C[N+](C)(C)c1cccc([O-])c1 2036099 171004283 /nfs/dbraw/zinc/00/42/83/171004283.db2.gz CSKWZSUBRGLJBC-UHFFFAOYSA-O 0 3 152.217 1.589 40 5 in-vivo ADBBHN NC1(c2ccccc2[N+](=O)[O-])CC1 91355955 171134485 /nfs/dbraw/zinc/13/44/85/171134485.db2.gz ZCYDXTRIRKXKFB-UHFFFAOYSA-N 0 3 178.191 1.543 40 5 ADBBHN NC1(c2ccccc2[N+](=O)[O-])CCC1 95763499 171139177 /nfs/dbraw/zinc/13/91/77/171139177.db2.gz KFONHEHUWOIMFC-UHFFFAOYSA-N 0 3 192.218 1.933 40 5 ADBBHN CC(C)NCC(C)(C)[N+](=O)[O-] 1759102 342964224 /nfs/dbraw/zinc/96/42/24/342964224.db2.gz RJWPORRWKYCXJF-UHFFFAOYSA-N 0 3 160.217 1.040 40 5 ADBBHN CC(CC(=O)c1ccccc1)[N+](=O)[O-] 6442867 343014513 /nfs/dbraw/zinc/01/45/13/343014513.db2.gz ZEMBUDLWKVRNIW-MRVPVSSYSA-N 0 3 193.202 1.925 40 5 ADBBHN Cc1ccc(CN)c([N+](=O)[O-])c1 37594082 343172475 /nfs/dbraw/zinc/17/24/75/343172475.db2.gz DKBLEPIIRAPCSW-UHFFFAOYSA-N 0 3 166.180 1.362 40 5 ADBBHN Cc1ccc([N+](=O)[O-])c(CN)c1 39133542 343203234 /nfs/dbraw/zinc/20/32/34/343203234.db2.gz RJYGJNVRQVWPSO-UHFFFAOYSA-N 0 3 166.180 1.362 40 5 ADBBHN Cc1cccc([N+](=O)[O-])c1C(=N)N 199556220 344361239 /nfs/dbraw/zinc/36/12/39/344361239.db2.gz PMOLXYHZNYAIKG-UHFFFAOYSA-N 0 3 179.179 1.187 40 5 ADBBHN Cc1ccc([N+](=O)[O-])c(C(=N)N)c1 199563704 344361253 /nfs/dbraw/zinc/36/12/53/344361253.db2.gz VTVWSLGUNWQVST-UHFFFAOYSA-N 0 3 179.179 1.187 40 5 ADBBHN Cc1ccc(C(=N)N)c([N+](=O)[O-])c1 199563203 344361302 /nfs/dbraw/zinc/36/13/02/344361302.db2.gz DHBXOONHOWYXPW-UHFFFAOYSA-N 0 3 179.179 1.187 40 5 ADBBHN Cc1cc(C(=N)N)c([N+](=O)[O-])cc1C 199559447 344361373 /nfs/dbraw/zinc/36/13/73/344361373.db2.gz FPOQLFWIHFXDQH-UHFFFAOYSA-N 0 3 193.206 1.496 40 5 ADBBHN O=[N+]([O-])C1CC[C@H](C(F)(F)F)C1 256050750 344937533 /nfs/dbraw/zinc/93/75/33/344937533.db2.gz GIKSTJSXBVSSKW-WHFBIAKZSA-N 0 3 183.129 1.994 40 5 ADBBHN O=[N+]([O-])C1CC[C@@H](C(F)(F)F)C1 256050749 344937697 /nfs/dbraw/zinc/93/76/97/344937697.db2.gz GIKSTJSXBVSSKW-UHNVWZDZSA-N 0 3 183.129 1.994 40 5 ADBBHN O=[N+]([O-])C1CC[C@@H](C(F)(F)F)C1 256050748 344937708 /nfs/dbraw/zinc/93/77/08/344937708.db2.gz GIKSTJSXBVSSKW-RFZPGFLSSA-N 0 3 183.129 1.994 40 5 ADBBHN O=[N+]([O-])C1CC[C@H](C(F)(F)F)C1 256050747 344937748 /nfs/dbraw/zinc/93/77/48/344937748.db2.gz GIKSTJSXBVSSKW-CRCLSJGQSA-N 0 3 183.129 1.994 40 5 ADBBHN Cc1cc(C)c(C(=N)N)c([N+](=O)[O-])c1 199743123 351779840 /nfs/dbraw/zinc/77/98/40/351779840.db2.gz XCEQWDPICAOGPG-UHFFFAOYSA-N 0 3 193.206 1.496 40 5 ADBBHN