smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1CCCc2ccc([N+](=O)[O-])c(O)c21 ZINC000005813067 350884275 /nfs/dbraw/zinc/88/42/75/350884275.db2.gz AYORUTMZIUZUQO-UHFFFAOYSA-N 0 2 207.185 1.819 40 5 BDBBLN CSc1nc(NN)c([N+](=O)[O-])c(SC)n1 ZINC000016943377 362958545 /nfs/dbraw/zinc/95/85/45/362958545.db2.gz SHNUMXOGDJPOSE-UHFFFAOYSA-N 0 2 247.305 1.114 40 5 BDBBLN O=c1cc(O)[nH]c2c1cccc2[N+](=O)[O-] ZINC000032236758 353611426 /nfs/dbraw/zinc/61/14/26/353611426.db2.gz OQRFLUGAEZVPKH-UHFFFAOYSA-N 0 2 206.157 1.142 40 5 BDBBLN Nc1cc([N+](=O)[O-])cc(Br)c1O ZINC000034498271 346298668 /nfs/dbraw/zinc/29/86/68/346298668.db2.gz SLCFPRSRXASEMX-UHFFFAOYSA-N 0 2 233.021 1.645 40 5 BDBBLN CC(=O)Nc1c([N+](=O)[O-])cc(O)cc1[N+](=O)[O-] ZINC000005698910 187247835 /nfs/dbraw/zinc/24/78/35/187247835.db2.gz QPZXYNRAZUXIAW-UHFFFAOYSA-N 0 2 241.159 1.167 40 5 BDBBLN O=c1nc2[nH]c3ccccc3cc-2c(=O)[nH]1 ZINC000005117525 191122463 /nfs/dbraw/zinc/12/24/63/191122463.db2.gz KWHWFTSHDPJOTG-UHFFFAOYSA-N 0 2 213.196 1.177 40 5 in-vitro BDBBLN CN(C)c1ccc([N+](=O)[O-])cc1-n1cnnc1 ZINC000070461798 172561930 /nfs/dbraw/zinc/56/19/30/172561930.db2.gz HFMXDMCXHMBXLW-UHFFFAOYSA-N 0 2 233.231 1.242 40 5 BDBBLN CC1=N/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C(=O)O1 ZINC000059484388 168132893 /nfs/dbraw/zinc/13/28/93/168132893.db2.gz FJQBOXOAICAMGL-XBXARRHUSA-N 0 2 248.194 1.617 40 5 BDBBLN COc1ccc(C[N+](=O)[O-])c(OC)c1OC ZINC000084917974 175118063 /nfs/dbraw/zinc/11/80/63/175118063.db2.gz LILIBLCSYZYSDH-UHFFFAOYSA-N 0 2 227.216 1.489 40 5 BDBBLN O=[N+]([O-])c1cc(C2N=NC(=S)N2)ccc1O ZINC000006471197 187249001 /nfs/dbraw/zinc/24/90/01/187249001.db2.gz LMAMJUUHEQCDSQ-UHFFFAOYSA-N 0 2 238.228 1.374 40 5 BDBBLN CC(=O)Nc1ccc(C(C)=O)c(O)c1[N+](=O)[O-] ZINC000141520706 368392400 /nfs/dbraw/zinc/39/24/00/368392400.db2.gz HLKPFQKHCTXDDX-UHFFFAOYSA-N 0 2 238.199 1.461 40 5 BDBBLN O=[N+]([O-])c1ccc(CC2N=NC(=S)O2)cc1 ZINC000004993932 346256716 /nfs/dbraw/zinc/25/67/16/346256716.db2.gz NCMYOQVGOXMJCS-UHFFFAOYSA-N 0 2 237.240 1.857 40 5 BDBBLN O=[N+]([O-])c1ccc(Cc2n[nH]c(=S)o2)cc1 ZINC000004993932 346256723 /nfs/dbraw/zinc/25/67/23/346256723.db2.gz NCMYOQVGOXMJCS-UHFFFAOYSA-N 0 2 237.240 1.857 40 5 BDBBLN O=c1nc2oc3ccc(Cl)cc3cc-2c(=O)[nH]1 ZINC000016431168 183012242 /nfs/dbraw/zinc/01/22/42/183012242.db2.gz FJNNJBSVJLXTPR-UHFFFAOYSA-N 0 2 248.625 1.635 40 5 BDBBLN COC(=O)c1cc(Cl)c([N+](=O)[O-])[nH]1 ZINC000217653340 388378424 /nfs/dbraw/zinc/37/84/24/388378424.db2.gz OUHBTZGZPWAUIZ-UHFFFAOYSA-N 0 2 204.569 1.363 40 5 BDBBLN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2ccc[nH]2)[nH]1 ZINC000409304892 385553620 /nfs/dbraw/zinc/55/36/20/385553620.db2.gz SWQMTEXCCGFFGO-ARJAWSKDSA-N 0 2 248.198 1.295 40 5 BDBBLN Nc1nc2c(cc([N+](=O)[O-])cc2O)s1 ZINC000000355937 344718387 /nfs/dbraw/zinc/71/83/87/344718387.db2.gz UBWOTKJTWBBNMA-UHFFFAOYSA-N 0 2 211.202 1.492 40 5 BDBBLN CC1(C)C(=O)Nc2cc([N+](=O)[O-])c(O)cc21 ZINC000059196206 388392374 /nfs/dbraw/zinc/39/23/74/388392374.db2.gz GLGSULOUMYONRR-UHFFFAOYSA-N 0 2 222.200 1.530 40 5 BDBBLN COC(=O)c1c(F)ccc([N+](=O)[O-])c1O ZINC000169800326 173844200 /nfs/dbraw/zinc/84/42/00/173844200.db2.gz PPXWZUZQIGTKAF-UHFFFAOYSA-N 0 2 215.136 1.226 40 5 BDBBLN C/C(=C\c1cccc([N+](=O)[O-])c1O)CO ZINC000040544704 188083204 /nfs/dbraw/zinc/08/32/04/188083204.db2.gz POEIYPJMBUSKMW-FNORWQNLSA-N 0 2 209.201 1.696 40 5 BDBBLN O=[N+]([O-])Cc1ncccc1Br ZINC000199769131 384543309 /nfs/dbraw/zinc/54/33/09/384543309.db2.gz PZNQNPIMIARDSN-UHFFFAOYSA-N 0 2 217.022 1.621 40 5 BDBBLN O=c1ccc([N+](=O)[O-])c(Br)[nH]1 ZINC000067175946 388693640 /nfs/dbraw/zinc/69/36/40/388693640.db2.gz RCFCOAZLLFZYKI-UHFFFAOYSA-N 0 2 218.994 1.458 40 5 BDBBLN Cn1nccc1-c1cc([N+](=O)[O-])ccc1O ZINC000034264745 385131873 /nfs/dbraw/zinc/13/18/73/385131873.db2.gz PMBCBBGCIBJPHV-UHFFFAOYSA-N 0 2 219.200 1.701 40 5 BDBBLN O=c1[nH]nc2ccc(n[nH]c1=O)c1ccccc21 ZINC000017314783 188107451 /nfs/dbraw/zinc/10/74/51/188107451.db2.gz IPHFJFIFNLCUQS-UHFFFAOYSA-N 0 2 240.222 1.546 40 5 BDBBLN O=[N+]([O-])c1cc(F)c2cccnc2c1O ZINC000001598066 356985010 /nfs/dbraw/zinc/98/50/10/356985010.db2.gz WJOHCSADJQUMCX-UHFFFAOYSA-N 0 2 208.148 1.988 40 5 BDBBLN O=C(/C=C/c1ccccc1[N+](=O)[O-])n1[nH][nH]1 ZINC000003845788 411185248 /nfs/dbraw/zinc/18/52/48/411185248.db2.gz SZXYMSOCLINXMI-AATRIKPKSA-N 0 2 220.188 1.406 40 5 BDBBLN O=[N+]([O-])c1ccc(O)c(C2OCCCO2)c1 ZINC000090713948 384071896 /nfs/dbraw/zinc/07/18/96/384071896.db2.gz DRGPRKWHEOQFQQ-UHFFFAOYSA-N 0 2 225.200 1.736 40 5 BDBBLN CCOC(=O)/C=C/c1cccc([N+](=O)[O-])c1O ZINC000034606753 170183213 /nfs/dbraw/zinc/18/32/13/170183213.db2.gz ZFODYTUMAHNITH-VOTSOKGWSA-N 0 2 237.211 1.877 40 5 BDBBLN Cc1[nH]c(=O)nc(Br)c1[N+](=O)[O-] ZINC000008642284 180026631 /nfs/dbraw/zinc/02/66/31/180026631.db2.gz HEXLTBBEJZQXDS-UHFFFAOYSA-N 0 2 234.009 1.161 40 5 BDBBLN C[C@H]1C(=O)NN=C1c1ccc([N+](=O)[O-])cc1 ZINC000100493941 177060603 /nfs/dbraw/zinc/06/06/03/177060603.db2.gz SDGQWCKSYIINAU-ZCFIWIBFSA-N 0 2 219.200 1.065 40 5 BDBBLN COc1ccc([N+](=O)[O-])c(O)c1C(C)=O ZINC000000157810 188272315 /nfs/dbraw/zinc/27/23/15/188272315.db2.gz FIVNXYODPHPCLD-UHFFFAOYSA-N 0 2 211.173 1.512 40 5 BDBBLN O=c1cc(O)c2ccc([N+](=O)[O-])cc2[nH]1 ZINC000199774506 398206897 /nfs/dbraw/zinc/20/68/97/398206897.db2.gz QLPHVDAVIDAZOG-UHFFFAOYSA-N 0 2 206.157 1.142 40 5 BDBBLN CC(=O)Nc1cc(O)c(C=O)cc1[N+](=O)[O-] ZINC000096007016 191055499 /nfs/dbraw/zinc/05/54/99/191055499.db2.gz PZMPRWUOROEVMR-UHFFFAOYSA-N 0 2 224.172 1.071 40 5 BDBBLN O=[N+]([O-])c1cc(Br)cc(CO)c1O ZINC000040546050 373460424 /nfs/dbraw/zinc/46/04/24/373460424.db2.gz LGDBUNPNDYVIDA-UHFFFAOYSA-N 0 2 248.032 1.555 40 5 BDBBLN CCOc1cc(O)c(C(C)=O)cc1[N+](=O)[O-] ZINC000096291503 398317061 /nfs/dbraw/zinc/31/70/61/398317061.db2.gz COOZMYFLPFYSDY-UHFFFAOYSA-N 0 2 225.200 1.902 40 5 BDBBLN COC(=O)Cc1ccc([N+](=O)[O-])c(O)c1 ZINC000118894030 384367191 /nfs/dbraw/zinc/36/71/91/384367191.db2.gz GKMFAKNUHMDTJS-UHFFFAOYSA-N 0 2 211.173 1.016 40 5 BDBBLN O=[N+]([O-])c1cc(-c2cc[nH]n2)ccc1O ZINC000085393663 191008523 /nfs/dbraw/zinc/00/85/23/191008523.db2.gz BNIUGUKUTMFAEO-UHFFFAOYSA-N 0 2 205.173 1.691 40 5 BDBBLN C[C@@H]1C(=O)NN=C1c1ccc([N+](=O)[O-])cc1 ZINC000100493942 176047652 /nfs/dbraw/zinc/04/76/52/176047652.db2.gz SDGQWCKSYIINAU-LURJTMIESA-N 0 2 219.200 1.065 40 5 BDBBLN