smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1ccccc1S(=O)(=O)NCCN1CC[NH2+]CC1 ZINC000036269661 393708829 /nfs/dbraw/zinc/70/88/29/393708829.db2.gz LPBXUJXSBRYQQG-UHFFFAOYSA-N 1 0 314.367 -0.222 50 5 DBBARO O=[N+]([O-])c1ccccc1S(=O)(=O)NC[C@@H]1C[NH2+]CCO1 ZINC000157395630 527405188 /nfs/dbraw/zinc/40/51/88/527405188.db2.gz LRNDFNQHAXSYRO-VIFPVBQESA-N 1 0 301.324 -0.139 50 5 DBBARO O=[N+]([O-])c1ccccc1S(=O)(=O)NC1(CO)CC[NH2+]CC1 ZINC000725373778 664888727 /nfs/dbraw/zinc/88/87/27/664888727.db2.gz ARTOLVHZAJVDHZ-UHFFFAOYSA-N 1 0 315.351 -0.012 50 5 DBBARO O=c1sc2ccccc2n1C[N+](CCO)(CCO)CCO ZINC000000407622 381099734 /nfs/dbraw/zinc/09/97/34/381099734.db2.gz JUMRMRQJENUSDV-UHFFFAOYSA-N 1 0 313.399 -0.186 50 5 DBBARO CC(C)[C@](O)(C(=O)OCC1=CC[N@+]2(C)CC[C@H](O)[C@@H]12)[C@H](C)O ZINC000247660100 256607950 /nfs/dbraw/zinc/60/79/50/256607950.db2.gz RQCPSSAEPWERKH-YYMGMBILSA-N 1 0 314.402 -0.183 50 5 DBBARO O=[N+]([O-])c1ccc(S(=O)(=O)NC[C@H]2C[NH2+]CCO2)cc1 ZINC000157392037 527375122 /nfs/dbraw/zinc/37/51/22/527375122.db2.gz UGUHCQPJROPXHS-SNVBAGLBSA-N 1 0 301.324 -0.139 50 5 DBBARO O=[N+]([O-])c1ccccc1S(=O)(=O)N[C@H]1CC[NH2+]C[C@@H]1O ZINC000710418714 803919817 /nfs/dbraw/zinc/91/98/17/803919817.db2.gz LLBGXOAFEKCWTE-WPRPVWTQSA-N 1 0 301.324 -0.404 50 5 DBBARO CC(C)[C@](O)(C(=O)OCC1=CC[N@+]2(C)CC[C@H](O)[C@H]12)[C@H](C)O ZINC000247660094 392490418 /nfs/dbraw/zinc/49/04/18/392490418.db2.gz RQCPSSAEPWERKH-UMCUTINXSA-N 1 0 314.402 -0.183 50 5 DBBARO CC(C)[C@](O)(C(=O)OCC1=CC[N@+]2(C)CC[C@H](O)[C@@H]12)[C@@H](C)O ZINC000247660097 392490549 /nfs/dbraw/zinc/49/05/49/392490549.db2.gz RQCPSSAEPWERKH-VTQNTBAGSA-N 1 0 314.402 -0.183 50 5 DBBARO O=[N+]([O-])c1ccccc1S(=O)(=O)NC[C@H]1C[NH2+]C[C@H]1O ZINC000705694798 803917481 /nfs/dbraw/zinc/91/74/81/803917481.db2.gz JSEGGNXDZSAXEG-PSASIEDQSA-N 1 0 301.324 -0.547 50 5 DBBARO C[NH2+]C[C@@H](O)CN(C)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000708892260 803918201 /nfs/dbraw/zinc/91/82/01/803918201.db2.gz IDEJXTUGSQKFQX-SECBINFHSA-N 1 0 303.340 -0.204 50 5 DBBARO [NH3+]C[C@@H]1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CCO1 ZINC000165657075 197679422 /nfs/dbraw/zinc/67/94/22/197679422.db2.gz HZZYXBJWWWNIPA-SNVBAGLBSA-N 1 0 301.324 -0.057 50 5 DBBARO Cc1cc([N+](=O)[O-])nn1Cc1noc(C(=O)NCC[NH+](C)C)n1 ZINC000012446631 382563000 /nfs/dbraw/zinc/56/30/00/382563000.db2.gz ICAWHORKMLXWNA-UHFFFAOYSA-N 1 0 323.313 -0.178 50 5 DBBARO O=[N+]([O-])c1ccccc1OC[C@@H](O)C[NH+](CCO)CCO ZINC000002679904 304808196 /nfs/dbraw/zinc/80/81/96/304808196.db2.gz WIYGZWZZBPLJAA-NSHDSACASA-N 1 0 300.311 -0.379 50 5 DBBARO [NH3+]C[C@H]1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CCO1 ZINC000148117174 527242032 /nfs/dbraw/zinc/24/20/32/527242032.db2.gz DPNOWXKVSDGVSB-VIFPVBQESA-N 1 0 301.324 -0.057 50 5 DBBARO O=[N+]([O-])c1ccccc1S(=O)(=O)NC[C@H]1C[NH2+]CCO1 ZINC000157395761 527405057 /nfs/dbraw/zinc/40/50/57/527405057.db2.gz LRNDFNQHAXSYRO-SECBINFHSA-N 1 0 301.324 -0.139 50 5 DBBARO O=[N+]([O-])c1ccc(S(=O)(=O)NC[C@]2(O)CC[NH2+]C2)cc1 ZINC000725373443 803929740 /nfs/dbraw/zinc/92/97/40/803929740.db2.gz MRLZLVLJPAEPPY-NSHDSACASA-N 1 0 301.324 -0.403 50 5 DBBARO C[NH+](C)CCNC(=O)c1nc(Cn2cc([N+](=O)[O-])cn2)no1 ZINC000012413936 382560828 /nfs/dbraw/zinc/56/08/28/382560828.db2.gz JCWZRXADRYIYOT-UHFFFAOYSA-N 1 0 309.286 -0.486 50 5 DBBARO C[NH2+]C[C@H](O)CN(C)S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000708892261 803918663 /nfs/dbraw/zinc/91/86/63/803918663.db2.gz IDEJXTUGSQKFQX-VIFPVBQESA-N 1 0 303.340 -0.204 50 5 DBBARO O=[N+]([O-])c1ccccc1S(=O)(=O)N[C@H]1CC[NH2+]C[C@H]1O ZINC000710418712 803920323 /nfs/dbraw/zinc/92/03/23/803920323.db2.gz LLBGXOAFEKCWTE-WCBMZHEXSA-N 1 0 301.324 -0.404 50 5 DBBARO O=[N+]([O-])c1ccc(OC[C@H](O)C[NH+](CCO)CCO)cc1 ZINC000002297347 236842813 /nfs/dbraw/zinc/84/28/13/236842813.db2.gz SOFAGXONCHXRDV-GFCCVEGCSA-N 1 0 300.311 -0.379 50 5 DBBARO O=C(Cn1cc([N+](=O)[O-])cn1)N1C[C@@H](O)[C@H]([NH+]2CCCC2)C1 ZINC000408516556 392526517 /nfs/dbraw/zinc/52/65/17/392526517.db2.gz FTTFUSCYOSMQNN-VXGBXAGGSA-N 1 0 309.326 -0.541 50 5 DBBARO O=[N+]([O-])c1ccccc1S(=O)(=O)N[C@@H]1CC[NH2+]C[C@@H]1O ZINC000710418710 803919806 /nfs/dbraw/zinc/91/98/06/803919806.db2.gz LLBGXOAFEKCWTE-SCZZXKLOSA-N 1 0 301.324 -0.404 50 5 DBBARO O=[N+]([O-])c1ccc(S(=O)(=O)NCCN2CC[NH2+]CC2)cc1 ZINC000036269658 670537412 /nfs/dbraw/zinc/53/74/12/670537412.db2.gz HBMIMQASRXCRJF-UHFFFAOYSA-N 1 0 314.367 -0.222 50 5 DBBARO O=[N+]([O-])c1ccccc1S(=O)(=O)NC[C@]1(O)CC[NH2+]C1 ZINC000725373896 803930134 /nfs/dbraw/zinc/93/01/34/803930134.db2.gz DZTCYFRNFPFCHV-NSHDSACASA-N 1 0 301.324 -0.403 50 5 DBBARO O=[N+]([O-])c1ccccc1OC[C@H](O)C[NH+](CCO)CCO ZINC000002679903 375314163 /nfs/dbraw/zinc/31/41/63/375314163.db2.gz WIYGZWZZBPLJAA-LLVKDONJSA-N 1 0 300.311 -0.379 50 5 DBBARO O=[N+]([O-])c1ccc(OC[C@@H](O)C[NH+](CCO)CCO)cc1 ZINC000002297348 382342982 /nfs/dbraw/zinc/34/29/82/382342982.db2.gz SOFAGXONCHXRDV-LBPRGKRZSA-N 1 0 300.311 -0.379 50 5 DBBARO O=[N+]([O-])c1ccc(S(=O)(=O)NC[C@@]2(O)CC[NH2+]C2)cc1 ZINC000725373442 803929870 /nfs/dbraw/zinc/92/98/70/803929870.db2.gz MRLZLVLJPAEPPY-LLVKDONJSA-N 1 0 301.324 -0.403 50 5 DBBARO O=[N+]([O-])c1ccccc1S(=O)(=O)NC[C@@]1(O)CC[NH2+]C1 ZINC000725373894 803930028 /nfs/dbraw/zinc/93/00/28/803930028.db2.gz DZTCYFRNFPFCHV-LLVKDONJSA-N 1 0 301.324 -0.403 50 5 DBBARO C[N+](C)(C)c1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000000054244 374734182 /nfs/dbraw/zinc/73/41/82/374734182.db2.gz ZWXHAMLCDALWHR-UHFFFAOYSA-N 1 0 309.394 -0.259 50 5 DBBARO O=[N+]([O-])c1ccc(S(=O)(=O)NC[C@@H]2C[NH2+]CCO2)cc1 ZINC000157391891 527376008 /nfs/dbraw/zinc/37/60/08/527376008.db2.gz UGUHCQPJROPXHS-JTQLQIEISA-N 1 0 301.324 -0.139 50 5 DBBARO Cc1nc([N+](=O)[O-])c(N2CCN(C(=O)C[NH+](C)C)CC2)n1C ZINC000069325023 382679306 /nfs/dbraw/zinc/67/93/06/382679306.db2.gz ONAJHTGNEHMGQZ-UHFFFAOYSA-N 1 0 310.358 -0.153 50 5 DBBARO CC(C)[C@](O)(C(=O)OCC1=CC[N@+]2(C)CC[C@H](O)[C@H]12)[C@@H](C)O ZINC000247660090 392490058 /nfs/dbraw/zinc/49/00/58/392490058.db2.gz RQCPSSAEPWERKH-RZQILNRJSA-N 1 0 314.402 -0.183 50 5 DBBARO [NH3+]C[C@H]1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CCO1 ZINC000165657203 563497176 /nfs/dbraw/zinc/49/71/76/563497176.db2.gz HZZYXBJWWWNIPA-JTQLQIEISA-N 1 0 301.324 -0.057 50 5 DBBARO O=[N+]([O-])c1ccccc1S(=O)(=O)N[C@@H]1CC[NH2+]C[C@H]1O ZINC000710418706 803919484 /nfs/dbraw/zinc/91/94/84/803919484.db2.gz LLBGXOAFEKCWTE-PSASIEDQSA-N 1 0 301.324 -0.404 50 5 DBBARO [NH3+]C[C@@H]1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CCO1 ZINC000148117029 527221008 /nfs/dbraw/zinc/22/10/08/527221008.db2.gz DPNOWXKVSDGVSB-SECBINFHSA-N 1 0 301.324 -0.057 50 5 DBBARO