smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(NCc1ccc([N+](=O)[O-])cc1)c1cnncc1[O-] ZINC001291852350 954116534 /nfs/dbraw/zinc/11/65/34/954116534.db2.gz BPHHFDQLQUYYTM-UHFFFAOYSA-N -1 1 274.236 1.020 10 5 CDBEMM CSc1ccc(C(=O)N(C)c2nn[n-]n2)cc1[N+](=O)[O-] ZINC001528749214 968920226 /nfs/dbraw/zinc/92/02/26/968920226.db2.gz NBJVJDFPVHMTRZ-UHFFFAOYSA-N -1 1 294.296 1.106 10 5 CDBEMM C[C@@H]1CCN(C(=O)c2c[n-]c(=O)c([N+](=O)[O-])c2)C[C@H]1F ZINC000618391679 349453511 /nfs/dbraw/zinc/45/35/11/349453511.db2.gz VAYNFGSIXQSXIA-VXNVDRBHSA-N -1 1 283.259 1.516 10 5 CDBEMM C[C@H]1C[C@H](C(=O)[O-])C[N@@H+](Cc2cc([O-])ccc2[N+](=O)[O-])C1 ZINC000593288426 342784592 /nfs/dbraw/zinc/78/45/92/342784592.db2.gz JSLHJHGOLSXDIX-ONGXEEELSA-N -1 1 294.307 1.843 10 5 CDBEMM C[C@H]1C[C@@H]1C[N-]S(=O)(=O)c1ccc([N+](=O)[O-])s1 ZINC000353007006 155582373 /nfs/dbraw/zinc/58/23/73/155582373.db2.gz 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174345618 /nfs/dbraw/zinc/34/56/18/174345618.db2.gz KOTUOWZXHALCLP-UHFFFAOYSA-N -1 1 289.299 1.720 10 5 CDBEMM C[C@@H](N[C@@H](C)c1ccccc1[N+](=O)[O-])c1nn[n-]n1 ZINC000044887709 175271238 /nfs/dbraw/zinc/27/12/38/175271238.db2.gz WNRSFZBYCXLHQI-JGVFFNPUSA-N -1 1 262.273 1.520 10 5 CDBEMM O=C(Nc1nc2cc[nH]cc-2n1)c1ccc([N+](=O)[O-])[n-]1 ZINC000762195133 576628206 /nfs/dbraw/zinc/62/82/06/576628206.db2.gz JJOKEHAAUHZRCF-UHFFFAOYSA-N -1 1 272.224 1.447 10 5 CDBEMM COc1nnc([N-]C(=O)c2csc([N+](=O)[O-])c2)s1 ZINC001454455513 932439410 /nfs/dbraw/zinc/43/94/10/932439410.db2.gz AAELFGVZUKRXIX-UHFFFAOYSA-N -1 1 286.294 1.769 10 5 CDBEMM Cc1ccc([N+](=O)[O-])c(C(=O)N(C)c2nn[n-]n2)c1C ZINC001532480408 969344426 /nfs/dbraw/zinc/34/44/26/969344426.db2.gz CRDAEDPCPFTKBC-UHFFFAOYSA-N -1 1 276.256 1.001 10 5 CDBEMM O=C(Cn1cc([N+](=O)[O-])cn1)Nc1cc([O-])c(F)cc1F ZINC001468744732 970189280 /nfs/dbraw/zinc/18/92/80/970189280.db2.gz HJJNBJRPAUKVPC-UHFFFAOYSA-N -1 1 298.205 1.414 10 5 CDBEMM C[C@@H]1CCC[N@@H+](Cc2cc([O-])ccc2[N+](=O)[O-])[C@H]1C(=O)[O-] ZINC000593289541 342784721 /nfs/dbraw/zinc/78/47/21/342784721.db2.gz XWTFZDPVPQLEKF-NOZJJQNGSA-N -1 1 294.307 1.986 10 5 CDBEMM O=C(NCC[C@@H]1CC1(F)F)c1cc([N+](=O)[O-])c[n-]c1=O ZINC000598782638 343905457 /nfs/dbraw/zinc/90/54/57/343905457.db2.gz MUZDKQRKICGJPZ-ZCFIWIBFSA-N -1 1 287.222 1.471 10 5 CDBEMM COC(=O)c1c([O-])cc([N+](=O)[O-])cc1Br ZINC000575712083 373973647 /nfs/dbraw/zinc/97/36/47/373973647.db2.gz DTYNAKIUYCEQFV-UHFFFAOYSA-N -1 1 276.042 1.850 10 5 CDBEMM O=C(c1cc([O-])ccc1[N+](=O)[O-])N1CC[C@@H](N2CCC2)C1 ZINC000912909456 630276070 /nfs/dbraw/zinc/27/60/70/630276070.db2.gz RYVAVCULWQBQLW-SNVBAGLBSA-N -1 1 291.307 1.221 10 5 CDBEMM Cc1cc(C)c([N+](=O)[O-])cc1NC(=O)c1cnncc1[O-] ZINC001586892896 1172963926 /nfs/dbraw/zinc/96/39/26/1172963926.db2.gz ZYTUNTBXAPBMDV-UHFFFAOYSA-N -1 1 288.263 1.960 10 5 CDBEMM Cn1cc(NC(=O)c2ccc([N+](=O)[O-])[n-]2)c(C(F)F)n1 ZINC001558864087 965361114 /nfs/dbraw/zinc/36/11/14/965361114.db2.gz GHRFGGNIEOUVMQ-UHFFFAOYSA-N -1 1 285.210 1.846 10 5 CDBEMM O=[N+]([O-])c1ccc([O-])cc1CSc1cn[nH]n1 ZINC001651834241 1171364288 /nfs/dbraw/zinc/36/42/88/1171364288.db2.gz SKSNNOVACREGMH-UHFFFAOYSA-N -1 1 252.255 1.711 10 5 CDBEMM CC1(c2nc(=NC(=O)c3ccc([N+](=O)[O-])[nH]3)s[n-]2)CC1 ZINC000600227074 341987409 /nfs/dbraw/zinc/98/74/09/341987409.db2.gz IIATVHPOMMDJLS-UHFFFAOYSA-N -1 1 293.308 1.500 10 5 CDBEMM O=C(Nc1n[nH]cc1C1CC1)c1ccc([N+](=O)[O-])[n-]1 ZINC000592827841 342730509 /nfs/dbraw/zinc/73/05/09/342730509.db2.gz HZQZLCWHBYBXIL-UHFFFAOYSA-N -1 1 261.241 1.776 10 5 CDBEMM O=C(c1cc([N+](=O)[O-])c[n-]c1=O)N1CC[C@]2(CC2(F)F)C1 ZINC000593900924 342853294 /nfs/dbraw/zinc/85/32/94/342853294.db2.gz XOFLHZDLDFVCCC-NSHDSACASA-N -1 1 299.233 1.567 10 5 CDBEMM C[C@H](N(C)Cc1cc([O-])ccc1[N+](=O)[O-])C(C)(C)O ZINC000451364964 390614376 /nfs/dbraw/zinc/61/43/76/390614376.db2.gz DKDXKIPNZPKGBJ-VIFPVBQESA-N -1 1 268.313 1.892 10 5 CDBEMM Nc1cc(=O)[n-]c(SCc2ccccc2[N+](=O)[O-])n1 ZINC000020297507 171137383 /nfs/dbraw/zinc/13/73/83/171137383.db2.gz ZCJCUTHFLUBVLA-UHFFFAOYSA-N -1 1 278.293 1.553 10 5 CDBEMM C[C@@H]1C[C@H]([N-]S(=O)(=O)c2ccc([N+](=O)[O-])s2)CO1 ZINC000570714558 294295446 /nfs/dbraw/zinc/29/54/46/294295446.db2.gz PJAMGWUBHMJAAK-RQJHMYQMSA-N -1 1 292.338 1.112 10 5 CDBEMM C[C@H]1C[C@@H]1[N-]S(=O)(=O)c1cccc(F)c1[N+](=O)[O-] ZINC000122003714 694795972 /nfs/dbraw/zinc/79/59/72/694795972.db2.gz GKYRGNONLCSVAO-XPUUQOCRSA-N -1 1 274.273 1.421 10 5 CDBEMM Cn1nnc(NC(=O)c2ccc([N+](=O)[O-])[n-]2)c1C(F)F ZINC001636824302 1166702077 /nfs/dbraw/zinc/70/20/77/1166702077.db2.gz JYVZEALRTVMEJW-UHFFFAOYSA-N -1 1 286.198 1.241 10 5 CDBEMM CC(C)(CO)O[N-]C(=O)Cc1cccc(F)c1[N+](=O)[O-] ZINC001556661326 965074505 /nfs/dbraw/zinc/07/45/05/965074505.db2.gz PYAJWHXWSITDNU-UHFFFAOYSA-N -1 1 286.259 1.095 10 5 CDBEMM C[C@H](NC(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1)C(F)F ZINC001570209787 1170113613 /nfs/dbraw/zinc/11/36/13/1170113613.db2.gz ZWTWKCPNQPBIIP-BYPYZUCNSA-N -1 1 261.184 1.079 10 5 CDBEMM C[C@@]12COC[C@@H]1CN(Cc1cc([O-])ccc1[N+](=O)[O-])C2 ZINC000595755800 343141901 /nfs/dbraw/zinc/14/19/01/343141901.db2.gz CVEBVGHQDGVPOF-SMDDNHRTSA-N -1 1 278.308 1.769 10 5 CDBEMM CC(C)(NC(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1)C(F)(F)F ZINC000597759022 343617267 /nfs/dbraw/zinc/61/72/67/343617267.db2.gz ZRLQOZPNHKXTDR-UHFFFAOYSA-N -1 1 293.201 1.766 10 5 CDBEMM CC[C@@H]([N-]S(=O)(=O)c1ccc([N+](=O)[O-])s1)[C@H](C)O ZINC000451890644 359261693 /nfs/dbraw/zinc/26/16/93/359261693.db2.gz LRIIOEOKAJXQNN-NKWVEPMBSA-N -1 1 294.354 1.094 10 5 CDBEMM O=C(N[C@@H]1CCCCC[C@H]1O)c1cc([N+](=O)[O-])c[n-]c1=O ZINC000135934130 360192804 /nfs/dbraw/zinc/19/28/04/360192804.db2.gz QPSAKMFYCLFWEB-GHMZBOCLSA-N -1 1 295.295 1.119 10 5 CDBEMM O=c1cc(/C=C\c2csc([N+](=O)[O-])c2)nc2nc[n-]n21 ZINC000352034762 367521251 /nfs/dbraw/zinc/52/12/51/367521251.db2.gz HEHFZMIFQHYTBM-UPHRSURJSA-N -1 1 289.276 1.558 10 5 CDBEMM 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342469030 /nfs/dbraw/zinc/46/90/30/342469030.db2.gz CCQDLJNHHWDHBA-UHFFFAOYSA-N -1 1 276.252 1.262 10 5 CDBEMM O=C(N[C@@H]1CC[C@@H]2C[C@@H]2C1)c1c[n-]c(=O)c([N+](=O)[O-])c1 ZINC000592902092 342745246 /nfs/dbraw/zinc/74/52/46/342745246.db2.gz FCTMTZXTZXREFV-NQMVMOMDSA-N -1 1 277.280 1.614 10 5 CDBEMM CN(CC1CC1)C(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1 ZINC000186971052 357713161 /nfs/dbraw/zinc/71/31/61/357713161.db2.gz WFBVAWVATDWLRS-UHFFFAOYSA-N -1 1 251.242 1.177 10 5 CDBEMM COC(=O)c1cc([N+](=O)[O-])cc2n[n-]c(Cl)c21 ZINC000014983690 359311799 /nfs/dbraw/zinc/31/17/99/359311799.db2.gz KSLWKNQEBTTYLN-UHFFFAOYSA-N -1 1 255.617 1.911 10 5 CDBEMM Nc1c([O-])c(I)ccc1[N+](=O)[O-] ZINC000575729392 374146282 /nfs/dbraw/zinc/14/62/82/374146282.db2.gz ZUJPODZGSQHEGF-UHFFFAOYSA-N -1 1 280.021 1.487 10 5 CDBEMM CCC[C@@H](C(=O)Nc1cc([N+](=O)[O-])ccc1[O-])N(C)C ZINC000092546241 374697172 /nfs/dbraw/zinc/69/71/72/374697172.db2.gz PUGCAOZLCRRZJM-NSHDSACASA-N -1 1 281.312 1.969 10 5 CDBEMM CC1=C[C@@H](C)CN(C(=O)c2cc([N+](=O)[O-])c[n-]c2=O)C1 ZINC000438329004 392005377 /nfs/dbraw/zinc/00/53/77/392005377.db2.gz OVPHFVOXGFUTQZ-MRVPVSSYSA-N -1 1 277.280 1.734 10 5 CDBEMM CC1=C[C@H](C)CN(C(=O)c2c[n-]c(=O)c([N+](=O)[O-])c2)C1 ZINC000436025851 270389060 /nfs/dbraw/zinc/38/90/60/270389060.db2.gz HUUTWFPNOAXFMO-QMMMGPOBSA-N -1 1 277.280 1.734 10 5 CDBEMM Cc1c(NC(=O)c2cnncc2[O-])cccc1[N+](=O)[O-] ZINC001135483585 1164145678 /nfs/dbraw/zinc/14/56/78/1164145678.db2.gz DAQDADGMRVKQSL-UHFFFAOYSA-N -1 1 274.236 1.651 10 5 CDBEMM O=C(NCCn1cc([N+](=O)[O-])cn1)c1ccc(F)c([O-])c1 ZINC001137378385 936518236 /nfs/dbraw/zinc/51/82/36/936518236.db2.gz YKTBGCUSHGSODK-UHFFFAOYSA-N -1 1 294.242 1.066 10 5 CDBEMM CSc1ccc([N+](=O)[O-])c(C(=O)N(C)c2nn[n-]n2)c1 ZINC001437669465 963108837 /nfs/dbraw/zinc/10/88/37/963108837.db2.gz VGCNOCBNLRPBGM-UHFFFAOYSA-N -1 1 294.296 1.106 10 5 CDBEMM O=C(NCC[C@@H]1CC1(F)F)c1c[n-]c(=O)c([N+](=O)[O-])c1 ZINC000598779746 343904598 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