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-])c1nc(-n2cc[nH+]c2)n(C(c2ccccc2)c2ccccc2)n1 ZINC000005026974 452831417 /nfs/dbraw/zinc/83/14/17/452831417.db2.gz QXYWSWVSFQETJB-UHFFFAOYSA-N 1 2 346.350 3.010 50 5 EGBALO C[NH2+][C@@H](CC(=O)c1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl ZINC000020813159 277294122 /nfs/dbraw/zinc/29/41/22/277294122.db2.gz FQIHYTIJLIRZDF-JTQLQIEISA-N 1 2 325.579 3.126 50 5 EGBALO O=[N+]([O-])c1ccc(O)c(/C=C/c2ccc(C[NH+]3CCOCC3)cc2)c1 ZINC000067321413 453921564 /nfs/dbraw/zinc/92/15/64/453921564.db2.gz INPIXWFHFYLFKR-AATRIKPKSA-N 1 2 340.379 3.303 50 5 EGBALO COc1cc(C[N@@H+]2CCCC[C@@H]2c2cccnc2)cc([N+](=O)[O-])c1O ZINC000022022983 202077371 /nfs/dbraw/zinc/07/73/71/202077371.db2.gz GDEGTDIPZDPPNG-OAHLLOKOSA-N 1 2 343.383 3.431 50 5 EGBALO COc1cc(C[N@H+]2CCCC[C@@H]2c2cccnc2)cc([N+](=O)[O-])c1O ZINC000022022983 202077375 /nfs/dbraw/zinc/07/73/75/202077375.db2.gz GDEGTDIPZDPPNG-OAHLLOKOSA-N 1 2 343.383 3.431 50 5 EGBALO Cc1[nH+]c2cc(NC(=O)Nc3cccc([N+](=O)[O-])c3)ccc2n1C ZINC000000470522 206240792 /nfs/dbraw/zinc/24/07/92/206240792.db2.gz RFAUIUVZOBBMNQ-UHFFFAOYSA-N 1 2 325.328 3.434 50 5 EGBALO Cc1cccc(C)c1NC(=O)[C@H](c1ccc([N+](=O)[O-])cc1)[NH+](C)C ZINC000023234625 212361886 /nfs/dbraw/zinc/36/18/86/212361886.db2.gz FSYQOKUUOXONGN-KRWDZBQOSA-N 1 2 327.384 3.453 50 5 EGBALO O=[N+]([O-])c1ccc(CN2CC[NH+](Cc3ccccc3F)CC2)cc1 ZINC000000285261 452555107 /nfs/dbraw/zinc/55/51/07/452555107.db2.gz OEBZFGHODFUQDP-UHFFFAOYSA-N 1 2 329.375 3.052 50 5 EGBALO O=[N+]([O-])c1ccc(C[NH+]2CCN(Cc3ccccc3F)CC2)cc1 ZINC000000285261 452555115 /nfs/dbraw/zinc/55/51/15/452555115.db2.gz OEBZFGHODFUQDP-UHFFFAOYSA-N 1 2 329.375 3.052 50 5 EGBALO O=[N+]([O-])c1cccc(C[NH+]2CCN(C/C=C/c3ccccc3)CC2)c1 ZINC000004700408 210251958 /nfs/dbraw/zinc/25/19/58/210251958.db2.gz QOXVOJOFKGEISY-WEVVVXLNSA-N 1 2 337.423 3.426 50 5 EGBALO COc1cc2c(cc1OC)C[N@H+](Cc1cccc([N+](=O)[O-])c1)CC2 ZINC000004990226 210352460 /nfs/dbraw/zinc/35/24/60/210352460.db2.gz GMTNIOBDJCNUHL-UHFFFAOYSA-N 1 2 328.368 3.170 50 5 EGBALO COc1cc2c(cc1OC)C[N@@H+](Cc1cccc([N+](=O)[O-])c1)CC2 ZINC000004990226 210352466 /nfs/dbraw/zinc/35/24/66/210352466.db2.gz GMTNIOBDJCNUHL-UHFFFAOYSA-N 1 2 328.368 3.170 50 5 EGBALO CCOc1ccccc1N1CC[NH+](Cc2cccc([N+](=O)[O-])c2)CC1 ZINC000055543516 132195600 /nfs/dbraw/zinc/19/56/00/132195600.db2.gz MEKQWPSAGAIWRK-UHFFFAOYSA-N 1 2 341.411 3.316 50 5 EGBALO CCCN1c2ccccc2[N@@H+](CC(=O)c2cccc([N+](=O)[O-])c2)C1=N ZINC000367746617 258003488 /nfs/dbraw/zinc/00/34/88/258003488.db2.gz YRFZXRKKPKDGBR-UHFFFAOYSA-N 1 2 338.367 3.123 50 5 EGBALO CCCN1c2ccccc2[N@H+](CC(=O)c2cccc([N+](=O)[O-])c2)C1=N ZINC000367746617 258003490 /nfs/dbraw/zinc/00/34/90/258003490.db2.gz YRFZXRKKPKDGBR-UHFFFAOYSA-N 1 2 338.367 3.123 50 5 EGBALO O=C(CC[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1cccs1 ZINC000052537679 132184320 /nfs/dbraw/zinc/18/43/20/132184320.db2.gz FDDLMBKEDYPNER-UHFFFAOYSA-N 1 2 345.424 3.051 50 5 EGBALO Cc1ccc(C)c(N2CC[NH+](Cc3ccc(O)c([N+](=O)[O-])c3)CC2)c1 ZINC000004639267 452810287 /nfs/dbraw/zinc/81/02/87/452810287.db2.gz GDECQKJXWBQPMX-UHFFFAOYSA-N 1 2 341.411 3.239 50 5 EGBALO O=C(Cn1c[nH+]cc1-c1ccc([N+](=O)[O-])cc1)Nc1ccccc1F ZINC000000056339 209392963 /nfs/dbraw/zinc/39/29/63/209392963.db2.gz FCOXUHHBZBCQQX-UHFFFAOYSA-N 1 2 340.314 3.236 50 5 aggregator EGBALO Cc1cccc(C)c1NC(=O)[C@@H](c1ccc([N+](=O)[O-])cc1)[NH+](C)C ZINC000023234622 212361892 /nfs/dbraw/zinc/36/18/92/212361892.db2.gz FSYQOKUUOXONGN-QGZVFWFLSA-N 1 2 327.384 3.453 50 5 EGBALO Cc1ccc2[nH]c3c(c(=O)c2c1)C[N@H+](Cc1ccc([N+](=O)[O-])cc1)CC3 ZINC000098211061 281026592 /nfs/dbraw/zinc/02/65/92/281026592.db2.gz IKQGTCRDBUCYKN-UHFFFAOYSA-N 1 2 349.390 3.303 50 5 EGBALO Cc1ccc2[nH]c3c(c(=O)c2c1)C[N@@H+](Cc1ccc([N+](=O)[O-])cc1)CC3 ZINC000098211061 281026594 /nfs/dbraw/zinc/02/65/94/281026594.db2.gz IKQGTCRDBUCYKN-UHFFFAOYSA-N 1 2 349.390 3.303 50 5 EGBALO O=[N+]([O-])c1ccc2[nH]c(SCc3cn4ccccc4[nH+]3)nc2c1 ZINC000005819375 452903010 /nfs/dbraw/zinc/90/30/10/452903010.db2.gz QPWFHSJJINRLMW-UHFFFAOYSA-N 1 2 325.353 3.411 50 5 EGBALO O=[N+]([O-])c1ccc(CN2CC[NH+](Cc3cccc(F)c3)CC2)cc1 ZINC000096769455 454381708 /nfs/dbraw/zinc/38/17/08/454381708.db2.gz HTODTNOGKWVQIH-UHFFFAOYSA-N 1 2 329.375 3.052 50 5 EGBALO O=[N+]([O-])c1ccc(C[NH+]2CCN(Cc3cccc(F)c3)CC2)cc1 ZINC000096769455 454381711 /nfs/dbraw/zinc/38/17/11/454381711.db2.gz HTODTNOGKWVQIH-UHFFFAOYSA-N 1 2 329.375 3.052 50 5 EGBALO O=[N+]([O-])c1ccc(N2CC[NH+](Cc3cc(F)ccc3F)CC2)cc1 ZINC000055291959 132194435 /nfs/dbraw/zinc/19/44/35/132194435.db2.gz XIEMGWDCAVWNGW-UHFFFAOYSA-N 1 2 333.338 3.195 50 5 EGBALO CC[NH+](CC)c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000000137061 452518181 /nfs/dbraw/zinc/51/81/81/452518181.db2.gz PNXLSXZPIMXZSX-UHFFFAOYSA-N 1 2 349.412 3.242 50 5 EGBALO O=[N+]([O-])c1ccccc1CN1CC[NH+](Cc2ccccc2F)CC1 ZINC000004170413 210139077 /nfs/dbraw/zinc/13/90/77/210139077.db2.gz WXDIPTMIGLJEIX-UHFFFAOYSA-N 1 2 329.375 3.052 50 5 EGBALO O=[N+]([O-])c1ccccc1C[NH+]1CCN(Cc2ccccc2F)CC1 ZINC000004170413 210139082 /nfs/dbraw/zinc/13/90/82/210139082.db2.gz WXDIPTMIGLJEIX-UHFFFAOYSA-N 1 2 329.375 3.052 50 5 EGBALO COc1cc2c(cc1OC)C[N@H+](Cc1ccccc1[N+](=O)[O-])CC2 ZINC000019536502 453657454 /nfs/dbraw/zinc/65/74/54/453657454.db2.gz CYXREMTVVUDHAM-UHFFFAOYSA-N 1 2 328.368 3.170 50 5 EGBALO COc1cc2c(cc1OC)C[N@@H+](Cc1ccccc1[N+](=O)[O-])CC2 ZINC000019536502 453657458 /nfs/dbraw/zinc/65/74/58/453657458.db2.gz CYXREMTVVUDHAM-UHFFFAOYSA-N 1 2 328.368 3.170 50 5 EGBALO O=[N+]([O-])c1ccc(N2CC[NH+](Cc3c(F)cccc3F)CC2)cc1 ZINC000055142194 132194420 /nfs/dbraw/zinc/19/44/20/132194420.db2.gz XNXUMNUATWIGBA-UHFFFAOYSA-N 1 2 333.338 3.195 50 5 EGBALO O=[N+]([O-])c1cccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)c1 ZINC000002824672 452727456 /nfs/dbraw/zinc/72/74/56/452727456.db2.gz QPMYPNMJFXLAFX-UHFFFAOYSA-N 1 2 329.375 3.052 50 5 EGBALO O=[N+]([O-])c1cccc(C[NH+]2CCN(Cc3ccc(F)cc3)CC2)c1 ZINC000002824672 452727463 /nfs/dbraw/zinc/72/74/63/452727463.db2.gz QPMYPNMJFXLAFX-UHFFFAOYSA-N 1 2 329.375 3.052 50 5 EGBALO O=[N+]([O-])c1ccc(CN2CC[NH+](C/C=C/c3ccccc3)CC2)o1 ZINC000004832325 210291151 /nfs/dbraw/zinc/29/11/51/210291151.db2.gz OHOVPCVDSXKJCD-QPJJXVBHSA-N 1 2 327.384 3.019 50 5 EGBALO CC(=O)c1ccc(N2CC[NH+](Cc3ccccc3[N+](=O)[O-])CC2)cc1 ZINC000055031653 132193311 /nfs/dbraw/zinc/19/33/11/132193311.db2.gz RKJHUQZIYWPDPC-UHFFFAOYSA-N 1 2 339.395 3.120 50 5 EGBALO C[NH2+][C@H](CC(=O)c1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl ZINC000020813162 277299167 /nfs/dbraw/zinc/29/91/67/277299167.db2.gz FQIHYTIJLIRZDF-SNVBAGLBSA-N 1 2 325.579 3.126 50 5 EGBALO O=[N+]([O-])c1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1 ZINC000000285259 452555467 /nfs/dbraw/zinc/55/54/67/452555467.db2.gz NXIPOYHULSYMTB-UHFFFAOYSA-N 1 2 329.375 3.052 50 5 EGBALO O=[N+]([O-])c1ccc(C[NH+]2CCN(Cc3ccc(F)cc3)CC2)cc1 ZINC000000285259 452555471 /nfs/dbraw/zinc/55/54/71/452555471.db2.gz NXIPOYHULSYMTB-UHFFFAOYSA-N 1 2 329.375 3.052 50 5 EGBALO O=[N+]([O-])c1ccccc1CN1CC[NH+](Cc2cccc(F)c2)CC1 ZINC000004170500 452794500 /nfs/dbraw/zinc/79/45/00/452794500.db2.gz YBCBQTJYVSDMTO-UHFFFAOYSA-N 1 2 329.375 3.052 50 5 EGBALO O=[N+]([O-])c1ccccc1C[NH+]1CCN(Cc2cccc(F)c2)CC1 ZINC000004170500 452794512 /nfs/dbraw/zinc/79/45/12/452794512.db2.gz YBCBQTJYVSDMTO-UHFFFAOYSA-N 1 2 329.375 3.052 50 5 EGBALO COc1cc(C[N@@H+]2CCc3ccccc3C2)c([N+](=O)[O-])cc1OC ZINC000022591216 274094031 /nfs/dbraw/zinc/09/40/31/274094031.db2.gz DTUNGRORRJFOIQ-UHFFFAOYSA-N 1 2 328.368 3.170 50 5 EGBALO COc1cc(C[N@H+]2CCc3ccccc3C2)c([N+](=O)[O-])cc1OC ZINC000022591216 274094032 /nfs/dbraw/zinc/09/40/32/274094032.db2.gz DTUNGRORRJFOIQ-UHFFFAOYSA-N 1 2 328.368 3.170 50 5 EGBALO CCOC(=O)C1CC[NH+](Cc2cc([N+](=O)[O-])ccc2Cl)CC1 ZINC000004990195 452829902 /nfs/dbraw/zinc/82/99/02/452829902.db2.gz QBQYRRBNJHFHGN-UHFFFAOYSA-N 1 2 326.780 3.023 50 5 EGBALO O=[N+]([O-])c1c(Cl)nc2ccccc2c1NCCCn1cc[nH+]c1 ZINC000096193729 454301572 /nfs/dbraw/zinc/30/15/72/454301572.db2.gz XQOWJTLBBDXOIX-UHFFFAOYSA-N 1 2 331.763 3.495 50 5 EGBALO O=C(CCC1CCCC1)N1CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000019889276 202025286 /nfs/dbraw/zinc/02/52/86/202025286.db2.gz MSBOAZMEZISAKM-UHFFFAOYSA-N 1 2 345.443 3.209 50 5 EGBALO Nc1[nH+]cnc2c1c1nc3ccccc3nc1n2Cc1ccccc1 ZINC000000143587 274967151 /nfs/dbraw/zinc/96/71/51/274967151.db2.gz JHBCZSZYWBZQPQ-UHFFFAOYSA-N 1 2 326.363 3.158 50 5 EGBALO CCOc1ccccc1N1CC[NH+](Cc2ccccc2[N+](=O)[O-])CC1 ZINC000055543713 132195477 /nfs/dbraw/zinc/19/54/77/132195477.db2.gz PRRUOEBFNRPUKU-UHFFFAOYSA-N 1 2 341.411 3.316 50 5 EGBALO CCOc1ccccc1N1CC[NH+](Cc2ccc([N+](=O)[O-])s2)CC1 ZINC000055544054 132196254 /nfs/dbraw/zinc/19/62/54/132196254.db2.gz GLARLIUIRCXMRT-UHFFFAOYSA-N 1 2 347.440 3.377 50 5 EGBALO O=[N+]([O-])c1cccc(CN2CC[NH+](Cc3ccccc3F)CC2)c1 ZINC000000169372 452524763 /nfs/dbraw/zinc/52/47/63/452524763.db2.gz MTGOCCIVIUVBRZ-UHFFFAOYSA-N 1 2 329.375 3.052 50 5 EGBALO O=[N+]([O-])c1cccc(C[NH+]2CCN(Cc3ccccc3F)CC2)c1 ZINC000000169372 452524772 /nfs/dbraw/zinc/52/47/72/452524772.db2.gz MTGOCCIVIUVBRZ-UHFFFAOYSA-N 1 2 329.375 3.052 50 5 EGBALO Cc1[nH]c2c([nH+]1)-c1ccccc1N(C(=O)c1ccc([N+](=O)[O-])cc1)CC2 ZINC000044830118 454121278 /nfs/dbraw/zinc/12/12/78/454121278.db2.gz GKKPPENORPTEJV-UHFFFAOYSA-N 1 2 348.362 3.496 50 5 EGBALO O=[N+]([O-])c1ccc(C[NH+]2CCN(C/C=C/c3ccccc3)CC2)cc1 ZINC000004978528 452829449 /nfs/dbraw/zinc/82/94/49/452829449.db2.gz PBUWBAYZBDDLRU-QPJJXVBHSA-N 1 2 337.423 3.426 50 5 EGBALO Nc1[nH+]cnc2c1c1nc3ccccc3nc1n2CCc1ccccc1 ZINC000000143597 452519356 /nfs/dbraw/zinc/51/93/56/452519356.db2.gz PVPORFSZAPDEHN-UHFFFAOYSA-N 1 2 340.390 3.353 50 5 EGBALO COc1cc(C[N@@H+]2CCCC[C@H]2c2cccnc2)cc([N+](=O)[O-])c1O ZINC000022022984 212271633 /nfs/dbraw/zinc/27/16/33/212271633.db2.gz GDEGTDIPZDPPNG-HNNXBMFYSA-N 1 2 343.383 3.431 50 5 EGBALO COc1cc(C[N@H+]2CCCC[C@H]2c2cccnc2)cc([N+](=O)[O-])c1O ZINC000022022984 212271636 /nfs/dbraw/zinc/27/16/36/212271636.db2.gz GDEGTDIPZDPPNG-HNNXBMFYSA-N 1 2 343.383 3.431 50 5 EGBALO O=[N+]([O-])c1ccccc1C[NH+]1CCN(C/C=C/c2ccccc2)CC1 ZINC000004977498 210346146 /nfs/dbraw/zinc/34/61/46/210346146.db2.gz DUAVZTPOHKKPCE-RMKNXTFCSA-N 1 2 337.423 3.426 50 5 EGBALO O=C1S/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)N1C[NH+]1CCCCC1 ZINC000020265824 280312927 /nfs/dbraw/zinc/31/29/27/280312927.db2.gz ZMIXTGUORMNXTQ-GXDHUFHOSA-N 1 2 347.396 3.075 50 5 EGBALO CCCN1c2ccccc2[N@@H+](CC(=O)c2ccc([N+](=O)[O-])cc2)C1=N ZINC000019799280 212069804 /nfs/dbraw/zinc/06/98/04/212069804.db2.gz CFYISDJTPDWXDI-UHFFFAOYSA-N 1 2 338.367 3.123 50 5 EGBALO CCCN1c2ccccc2[N@H+](CC(=O)c2ccc([N+](=O)[O-])cc2)C1=N ZINC000019799280 212069806 /nfs/dbraw/zinc/06/98/06/212069806.db2.gz CFYISDJTPDWXDI-UHFFFAOYSA-N 1 2 338.367 3.123 50 5 EGBALO CC(=O)c1ccc(N2CC[NH+](Cc3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000055031397 132192851 /nfs/dbraw/zinc/19/28/51/132192851.db2.gz TYKRPNHMZHAKIR-UHFFFAOYSA-N 1 2 339.395 3.120 50 5 EGBALO O=[N+]([O-])c1ccccc1CN1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000002760741 452721308 /nfs/dbraw/zinc/72/13/08/452721308.db2.gz NDJTWGCJAJFMBF-UHFFFAOYSA-N 1 2 329.375 3.052 50 5 EGBALO O=[N+]([O-])c1ccccc1C[NH+]1CCN(Cc2ccc(F)cc2)CC1 ZINC000002760741 452721321 /nfs/dbraw/zinc/72/13/21/452721321.db2.gz NDJTWGCJAJFMBF-UHFFFAOYSA-N 1 2 329.375 3.052 50 5 EGBALO CC(=O)c1ccc(N2CC[NH+](Cc3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000055031419 132192929 /nfs/dbraw/zinc/19/29/29/132192929.db2.gz XIESRYMJOUJYFR-UHFFFAOYSA-N 1 2 339.395 3.120 50 5 EGBALO COc1ccccc1NC(=O)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC000003051225 452739445 /nfs/dbraw/zinc/73/94/45/452739445.db2.gz AKAZCVFALSCQNF-UHFFFAOYSA-N 1 2 338.323 3.041 50 5 EGBALO COc1ccc([NH2+]CCC(=O)c2cccc([N+](=O)[O-])c2)c(OC)c1 ZINC000002521000 452701756 /nfs/dbraw/zinc/70/17/56/452701756.db2.gz KZVLGVKJLBZPIT-UHFFFAOYSA-N 1 2 330.340 3.297 50 5 EGBALO COc1cc2c(cc1OC)C[N@H+](Cc1ccc([N+](=O)[O-])cc1)CC2 ZINC000000236479 452544512 /nfs/dbraw/zinc/54/45/12/452544512.db2.gz UMGYZKZNZKJCGO-UHFFFAOYSA-N 1 2 328.368 3.170 50 5 EGBALO COc1cc2c(cc1OC)C[N@@H+](Cc1ccc([N+](=O)[O-])cc1)CC2 ZINC000000236479 452544518 /nfs/dbraw/zinc/54/45/18/452544518.db2.gz UMGYZKZNZKJCGO-UHFFFAOYSA-N 1 2 328.368 3.170 50 5 EGBALO Cn1ccnc1SCC(=O)Nc1c2ccccc2[nH+]c2ccccc21 ZINC000019850608 212076234 /nfs/dbraw/zinc/07/62/34/212076234.db2.gz FHPVUUQPIRUQJE-UHFFFAOYSA-N 1 2 348.431 3.274 50 5 EGBALO