smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc([N+](=O)[O-])nn1C(C)(C)C(=O)[O-] ZINC000002535183 178274949 /nfs/dbraw/zinc/27/49/49/178274949.db2.gz AJIFYLKLOXNUNG-UHFFFAOYSA-N -1 0 213.193 0.919 40 5 BCBBRM CC(=O)Nc1cc(N)c([N+](=O)[O-])c(C(=O)[O-])c1 ZINC000014981989 219812884 /nfs/dbraw/zinc/81/28/84/219812884.db2.gz MUMKZTDIVDHANZ-UHFFFAOYSA-N -1 0 239.187 0.834 40 5 BCBBRM O=[N+]([O-])c1ccc(S(=O)(=O)[O-])cc1F ZINC000022116091 371519056 /nfs/dbraw/zinc/51/90/56/371519056.db2.gz QHCAHAXGOGJVLY-UHFFFAOYSA-N -1 0 221.165 0.981 40 5 BCBBRM O=C1CCN[C@H](c2ccc([O-])c([N+](=O)[O-])c2)N1 ZINC000408736688 384358613 /nfs/dbraw/zinc/35/86/13/384358613.db2.gz FMUVXUOJUITMSX-JTQLQIEISA-N -1 0 237.215 0.409 40 5 BCBBRM CC(C)n1cc([N+](=O)[O-])c(CC(=O)[O-])n1 ZINC000072209705 385059521 /nfs/dbraw/zinc/05/95/21/385059521.db2.gz SSEKJVZXAVFHTC-UHFFFAOYSA-N -1 0 213.193 0.999 40 5 BCBBRM O=C([O-])c1nn(-c2ccccn2)nc1[N+](=O)[O-] ZINC000089263469 387277193 /nfs/dbraw/zinc/27/71/93/387277193.db2.gz MFBXBIPMNDLJDO-UHFFFAOYSA-N -1 0 235.159 0.269 40 5 BCBBRM O=CNc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-] ZINC000001757426 387514822 /nfs/dbraw/zinc/51/48/22/387514822.db2.gz IUHALJOKRIRTKP-UHFFFAOYSA-N -1 0 227.132 0.777 40 5 BCBBRM O=C([O-])Cn1cc([N+](=O)[O-])c(Cl)n1 ZINC000019872697 388749941 /nfs/dbraw/zinc/74/99/41/388749941.db2.gz MWHJIUSJRITIAP-UHFFFAOYSA-N -1 0 205.557 0.529 40 5 BCBBRM CCOC(=O)c1cn(CC(=O)[O-])nc1[N+](=O)[O-] ZINC000408717140 133447753 /nfs/dbraw/zinc/44/77/53/133447753.db2.gz WEIMMPKFYGLXOJ-UHFFFAOYSA-N -1 0 243.175 0.053 40 5 BCBBRM CCOc1nn(CCC(=O)[O-])cc1[N+](=O)[O-] ZINC000253397962 411491296 /nfs/dbraw/zinc/49/12/96/411491296.db2.gz GIBLBTZWKKGZBC-UHFFFAOYSA-N -1 0 229.192 0.665 40 5 BCBBRM NC(=O)C=C([O-])c1cccc([N+](=O)[O-])c1 ZINC000001705723 181218742 /nfs/dbraw/zinc/21/87/42/181218742.db2.gz QUIDXCJDNOMICO-UHFFFAOYSA-N -1 0 208.173 0.653 40 5 BCBBRM NC(=O)N[C@@H](C(=O)[O-])c1ccccc1[N+](=O)[O-] ZINC000071602881 181260659 /nfs/dbraw/zinc/26/06/59/181260659.db2.gz LTRMBSQYWCCNEI-SSDOTTSWSA-N -1 0 239.187 0.389 40 5 BCBBRM Cc1cn(CCCC(=O)[O-])nc1[N+](=O)[O-] ZINC000035655695 358013018 /nfs/dbraw/zinc/01/30/18/358013018.db2.gz VKSVRTXCDMUHEX-UHFFFAOYSA-N -1 0 213.193 0.965 40 5 BCBBRM O=[N+]([O-])c1ccc([O-])c(-c2nn[nH]n2)c1 ZINC000008681048 372844421 /nfs/dbraw/zinc/84/44/21/372844421.db2.gz KNWYHWNXNWMIMD-UHFFFAOYSA-N -1 0 207.149 0.481 40 5 BCBBRM O=C([O-])Cn1ncc([N+](=O)[O-])c1C(F)F ZINC000408715861 384348256 /nfs/dbraw/zinc/34/82/56/384348256.db2.gz GACHOJZYNNBLDG-UHFFFAOYSA-N -1 0 221.119 0.814 40 5 BCBBRM O=C([O-])c1cc([N+](=O)[O-])n(CC(F)F)n1 ZINC000072209690 385063915 /nfs/dbraw/zinc/06/39/15/385063915.db2.gz MUHNJSAMXPZRNQ-UHFFFAOYSA-N -1 0 221.119 0.755 40 5 BCBBRM Cn1nnc2cc(C(=O)[O-])cc([N+](=O)[O-])c21 ZINC000218257528 385882391 /nfs/dbraw/zinc/88/23/91/385882391.db2.gz DCLKWMNGANBTON-UHFFFAOYSA-N -1 0 222.160 0.575 40 5 BCBBRM Cn1nnc2c1cc(C(=O)[O-])cc2[N+](=O)[O-] ZINC000218257915 385883433 /nfs/dbraw/zinc/88/34/33/385883433.db2.gz RISXMNWDBZCVAJ-UHFFFAOYSA-N -1 0 222.160 0.575 40 5 BCBBRM CNS(=O)(=O)c1ccc([O-])cc1[N+](=O)[O-] ZINC000002562564 388344740 /nfs/dbraw/zinc/34/47/40/388344740.db2.gz SVSURUJTMSPMFM-UHFFFAOYSA-N -1 0 232.217 0.209 40 5 BCBBRM C[C@H](C(=O)[O-])n1ccc(=O)c([N+](=O)[O-])c1 ZINC000133127805 388378815 /nfs/dbraw/zinc/37/88/15/388378815.db2.gz SRSLFOHXMOCWKD-RXMQYKEDSA-N -1 0 212.161 0.402 40 5 BCBBRM CCOc1nn(CC(=O)[O-])cc1[N+](=O)[O-] ZINC000253394177 411489927 /nfs/dbraw/zinc/48/99/27/411489927.db2.gz ARMICJZRVTWWSU-UHFFFAOYSA-N -1 0 215.165 0.275 40 5 BCBBRM CCOc1nn([C@H](C)C(=O)[O-])cc1[N+](=O)[O-] ZINC000253399467 411491395 /nfs/dbraw/zinc/49/13/95/411491395.db2.gz JKUJWIZRUWNYKG-RXMQYKEDSA-N -1 0 229.192 0.836 40 5 BCBBRM COc1cc([N+](=O)[O-])cc(C(=O)[O-])c1N ZINC000113839598 175018005 /nfs/dbraw/zinc/01/80/05/175018005.db2.gz BXRKLIYRBVZDJC-UHFFFAOYSA-N -1 0 212.161 0.884 40 5 BCBBRM O=C([O-])c1nnc2c(cccc2[N+](=O)[O-])c1O ZINC000149704025 526406999 /nfs/dbraw/zinc/40/69/99/526406999.db2.gz NRTQDTVOLOUSLG-UHFFFAOYSA-N -1 0 235.155 0.530 40 5 BCBBRM NNc1ccc([N+](=O)[O-])cc1S(=O)(=O)[O-] ZINC000146076385 527281973 /nfs/dbraw/zinc/28/19/73/527281973.db2.gz IVCCIESFHBWZBA-UHFFFAOYSA-N -1 0 233.205 0.127 40 5 BCBBRM O=C1[N-]C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2[O-])N1 ZINC000037263590 361792546 /nfs/dbraw/zinc/79/25/46/361792546.db2.gz FBRBRBZQTHISBU-QPJJXVBHSA-N -1 0 249.182 0.481 40 5 BCBBRM Cc1nn(CCF)c(C(=O)[O-])c1[N+](=O)[O-] ZINC000095098657 180387714 /nfs/dbraw/zinc/38/77/14/180387714.db2.gz BXSLCVPMNUVIAA-UHFFFAOYSA-N -1 0 217.156 0.767 40 5 BCBBRM CC(C)Oc1nn(CC(=O)[O-])cc1[N+](=O)[O-] ZINC000408716976 384353372 /nfs/dbraw/zinc/35/33/72/384353372.db2.gz UGXAIRABBQZORT-UHFFFAOYSA-N -1 0 229.192 0.663 40 5 BCBBRM COC(=O)c1cc2[n-]nnc2c([N+](=O)[O-])c1 ZINC000147965064 384444206 /nfs/dbraw/zinc/44/42/06/384444206.db2.gz ONXPSGIYDVOMHY-UHFFFAOYSA-N -1 0 222.160 0.653 40 5 BCBBRM O=C([O-])c1cn2ccc([N+](=O)[O-])cc2n1 ZINC000238669967 387890316 /nfs/dbraw/zinc/89/03/16/387890316.db2.gz WKIQQPQWRJEVJZ-UHFFFAOYSA-N -1 0 207.145 0.941 40 5 BCBBRM CCc1c([N+](=O)[O-])c(C(=O)[O-])nn1CCOC ZINC000095096604 388760036 /nfs/dbraw/zinc/76/00/36/388760036.db2.gz MZWZLQCQLRGGEK-UHFFFAOYSA-N -1 0 243.219 0.698 40 5 BCBBRM O=C([O-])c1cn(C(F)F)nc1[N+](=O)[O-] ZINC000685936567 635291880 /nfs/dbraw/zinc/29/18/80/635291880.db2.gz GZCLYVZSFCFURL-UHFFFAOYSA-N -1 0 207.092 0.885 40 5 BCBBRM O=C([O-])c1cnnn1-c1ccc([N+](=O)[O-])cc1 ZINC000049826186 398328507 /nfs/dbraw/zinc/32/85/07/398328507.db2.gz VMSDGQNKTGSGQA-UHFFFAOYSA-N -1 0 234.171 0.874 40 5 BCBBRM Cc1cn(C(C)(C)C(=O)[O-])nc1[N+](=O)[O-] ZINC000242648961 179557828 /nfs/dbraw/zinc/55/78/28/179557828.db2.gz RMWAGQVCIRQUFK-UHFFFAOYSA-N -1 0 213.193 0.919 40 5 BCBBRM Cc1nn2c([n-]1)nc(C)c([N+](=O)[O-])c2=O ZINC000005721403 180114978 /nfs/dbraw/zinc/11/49/78/180114978.db2.gz NQZJUHGWIRMTTO-UHFFFAOYSA-N -1 0 209.165 0.355 40 5 BCBBRM O=C([O-])Cn1cc(-n2cc([N+](=O)[O-])cn2)cn1 ZINC000685936666 538755954 /nfs/dbraw/zinc/75/59/54/538755954.db2.gz OROUGESQHXCGDV-UHFFFAOYSA-N -1 0 237.175 0.062 40 5 BCBBRM Nc1cc([N+](=O)[O-])c(C(=O)[O-])c([N+](=O)[O-])c1 ZINC000002529762 371572416 /nfs/dbraw/zinc/57/24/16/371572416.db2.gz HRBPUPBLMZFYBP-UHFFFAOYSA-N -1 0 227.132 0.783 40 5 BCBBRM O=C1[N-]c2c(cc([N+](=O)[O-])cc2[N+](=O)[O-])C1=O ZINC000004684320 384136051 /nfs/dbraw/zinc/13/60/51/384136051.db2.gz LVEFROFFQJHJQW-UHFFFAOYSA-N -1 0 237.127 0.638 40 5 BCBBRM CS(=O)(=O)Cc1cc(C(=O)[O-])oc1[N+](=O)[O-] ZINC000096532833 385285871 /nfs/dbraw/zinc/28/58/71/385285871.db2.gz CRMOMGZSAJKGPA-UHFFFAOYSA-N -1 0 249.200 0.431 40 5 BCBBRM CCOC(=O)c1c([N+](=O)[O-])c(C(=O)[O-])nn1C ZINC000039321004 170290177 /nfs/dbraw/zinc/29/01/77/170290177.db2.gz JGMDTPHPXVIHLK-UHFFFAOYSA-N -1 0 243.175 0.203 40 5 BCBBRM N#C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000005679977 191123254 /nfs/dbraw/zinc/12/32/54/191123254.db2.gz XUZAVMDPKDNLIA-UHFFFAOYSA-N -1 0 227.201 0.354 40 5 BCBBRM O=C([O-])c1ncc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000098175530 188322232 /nfs/dbraw/zinc/32/22/32/188322232.db2.gz UDAWNQMWUKVRRQ-UHFFFAOYSA-N -1 0 213.105 0.596 40 5 BCBBRM O=C([O-])COc1c([N+](=O)[O-])cccc1[N+](=O)[O-] ZINC000095094737 182469826 /nfs/dbraw/zinc/46/98/26/182469826.db2.gz HEDPFFUEYDQJRQ-UHFFFAOYSA-N -1 0 242.143 0.966 40 5 BCBBRM O=[N+]([O-])c1cc(CO)c([O-])c([N+](=O)[O-])c1 ZINC000032250330 182921282 /nfs/dbraw/zinc/92/12/82/182921282.db2.gz FAGQEAMUOCVOIY-UHFFFAOYSA-N -1 0 214.133 0.701 40 5 BCBBRM O=[N+]([O-])c1ccncc1S(=O)(=O)[O-] ZINC000006088388 182954470 /nfs/dbraw/zinc/95/44/70/182954470.db2.gz YRKGGPRZGXMSDE-UHFFFAOYSA-N -1 0 204.163 0.237 40 5 BCBBRM O=C([O-])c1nn(-c2ccccc2)nc1[N+](=O)[O-] ZINC000089261673 387275126 /nfs/dbraw/zinc/27/51/26/387275126.db2.gz QCBIPVIUKUQRIZ-UHFFFAOYSA-N -1 0 234.171 0.874 40 5 BCBBRM O=Cc1cc(OCC(=O)[O-])ccc1[N+](=O)[O-] ZINC000002513216 388764942 /nfs/dbraw/zinc/76/49/42/388764942.db2.gz LNLRSVVPVPSANB-UHFFFAOYSA-N -1 0 225.156 0.871 40 5 BCBBRM O=C([O-])[C@@H]1Cc2cc([N+](=O)[O-])c([O-])cc2C[NH2+]1 ZINC000521824911 398305936 /nfs/dbraw/zinc/30/59/36/398305936.db2.gz LPDMEZPQPQBQJD-ZETCQYMHSA-N -1 0 238.199 0.399 40 5 BCBBRM O=C([O-])c1cnnn1-c1cccc([N+](=O)[O-])c1 ZINC000049826184 398328531 /nfs/dbraw/zinc/32/85/31/398328531.db2.gz GLARFMMYMLNAEZ-UHFFFAOYSA-N -1 0 234.171 0.874 40 5 BCBBRM [NH3+][C@H](CC(=O)[O-])c1ccc([O-])c([N+](=O)[O-])c1 ZINC000044196795 344886912 /nfs/dbraw/zinc/88/69/12/344886912.db2.gz DVXMODFUHCVXIE-ZCFIWIBFSA-N -1 0 226.188 0.775 40 5 BCBBRM O=[N+]([O-])c1cc([N+](=O)[O-])c([O-])c2nonc21 ZINC000006495023 346651565 /nfs/dbraw/zinc/65/15/65/346651565.db2.gz BROXXEFKSHEIPB-UHFFFAOYSA-N -1 0 226.104 0.745 40 5 BCBBRM O=c1[nH]c2ncccc2c([O-])c1[N+](=O)[O-] ZINC000006161237 356455777 /nfs/dbraw/zinc/45/57/77/356455777.db2.gz LETPTABXMDGFBW-UHFFFAOYSA-N -1 0 207.145 0.537 40 5 BCBBRM O=Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[O-] ZINC000001683203 357133309 /nfs/dbraw/zinc/13/33/09/357133309.db2.gz KIHAMCBHCNQCST-UHFFFAOYSA-N -1 0 231.185 0.654 40 5 BCBBRM [NH3+][C@H](C(=O)[O-])c1ccc([O-])c([N+](=O)[O-])c1 ZINC000042854204 374293194 /nfs/dbraw/zinc/29/31/94/374293194.db2.gz WPJSXUYBLQGKHR-ZETCQYMHSA-N -1 0 212.161 0.385 40 5 BCBBRM O=C([O-])c1cn(Cc2ccc([N+](=O)[O-])cc2)nn1 ZINC000050213482 383971371 /nfs/dbraw/zinc/97/13/71/383971371.db2.gz RVPYBXFQERLLPL-UHFFFAOYSA-N -1 0 248.198 0.933 40 5 BCBBRM C[C@@H](C(=O)[O-])n1ccc(=O)c([N+](=O)[O-])c1 ZINC000133127593 388378399 /nfs/dbraw/zinc/37/83/99/388378399.db2.gz SRSLFOHXMOCWKD-YFKPBYRVSA-N -1 0 212.161 0.402 40 5 BCBBRM CCOc1nn([C@@H](C)C(=O)[O-])cc1[N+](=O)[O-] ZINC000253399472 411491260 /nfs/dbraw/zinc/49/12/60/411491260.db2.gz JKUJWIZRUWNYKG-YFKPBYRVSA-N -1 0 229.192 0.836 40 5 BCBBRM O=c1ccc(=O)n(Cc2ccc([N+](=O)[O-])cc2)[n-]1 ZINC000000049615 344060754 /nfs/dbraw/zinc/06/07/54/344060754.db2.gz VDWGNGWHZLHOFX-UHFFFAOYSA-N -1 0 247.210 0.905 40 5 BCBBRM [NH3+][C@@H](CC(=O)[O-])c1cc([O-])ccc1[N+](=O)[O-] ZINC000044196807 363184784 /nfs/dbraw/zinc/18/47/84/363184784.db2.gz WSMXFDBLFDKLBJ-ZETCQYMHSA-N -1 0 226.188 0.775 40 5 BCBBRM NC(=O)N[C@H](C(=O)[O-])c1ccccc1[N+](=O)[O-] ZINC000071602880 181261512 /nfs/dbraw/zinc/26/15/12/181261512.db2.gz LTRMBSQYWCCNEI-ZETCQYMHSA-N -1 0 239.187 0.389 40 5 BCBBRM O=C([O-])C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000006528737 182420761 /nfs/dbraw/zinc/42/07/61/182420761.db2.gz IRLPIXPXNFUCRB-UHFFFAOYSA-N -1 0 210.145 0.618 40 5 BCBBRM O=C([O-])Cn1nc([N+](=O)[O-])cc1C(F)(F)F ZINC000035655542 182499118 /nfs/dbraw/zinc/49/91/18/182499118.db2.gz ANEXKBCMNCRUKN-UHFFFAOYSA-N -1 0 239.109 0.895 40 5 BCBBRM O=[N+]([O-])c1ccc(-n2cnnc2)c(O)c1 ZINC000066111174 384063591 /nfs/dbraw/zinc/06/35/91/384063591.db2.gz WXRIVVWFEYIVGB-UHFFFAOYSA-N -1 0 206.161 0.881 40 5 BCBBRM O=C([O-])c1c([N+](=O)[O-])cncc1[N+](=O)[O-] ZINC000002525003 388579706 /nfs/dbraw/zinc/57/97/06/388579706.db2.gz WDAWZQCOUPDUDY-UHFFFAOYSA-N -1 0 213.105 0.596 40 5 BCBBRM NC(=O)c1ccc(CC(=O)[O-])c([N+](=O)[O-])c1 ZINC000004831820 181294760 /nfs/dbraw/zinc/29/47/60/181294760.db2.gz BTPWKCIJGGJRLD-UHFFFAOYSA-N -1 0 224.172 0.321 40 5 BCBBRM Cc1cc(=O)n2[n-]c(N)c([N+](=O)[O-])c2n1 ZINC000139536643 364066255 /nfs/dbraw/zinc/06/62/55/364066255.db2.gz HNNJJPQDQSPYNP-UHFFFAOYSA-N -1 0 209.165 0.234 40 5 BCBBRM O=C([O-])c1cc([N+](=O)[O-])n(C(F)F)n1 ZINC000408715752 384351645 /nfs/dbraw/zinc/35/16/45/384351645.db2.gz DERWUKGERQBNDX-UHFFFAOYSA-N -1 0 207.092 0.885 40 5 BCBBRM O=CNc1cc(C(=O)[O-])cc([N+](=O)[O-])c1 ZINC000005749192 384898875 /nfs/dbraw/zinc/89/88/75/384898875.db2.gz CUXQUGJIWQQXNC-UHFFFAOYSA-N -1 0 210.145 0.861 40 5 BCBBRM O=C([O-])Cn1nc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000035655541 387379304 /nfs/dbraw/zinc/37/93/04/387379304.db2.gz FCALAZJCUNJLNC-UHFFFAOYSA-N -1 0 239.109 0.895 40 5 BCBBRM [NH3+][C@@H](C(=O)[O-])c1ccc([O-])c([N+](=O)[O-])c1 ZINC000095931944 388791507 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388760105 /nfs/dbraw/zinc/76/01/05/388760105.db2.gz IQRXLNGQQYOCOQ-UHFFFAOYSA-N -1 0 203.129 0.459 40 5 BCBBRM CNC(=O)c1cc(C(=O)[O-])cc([N+](=O)[O-])c1 ZINC000001995088 173309459 /nfs/dbraw/zinc/30/94/59/173309459.db2.gz GVKLFFIPALKQFM-UHFFFAOYSA-N -1 0 224.172 0.653 40 5 BCBBRM COc1cc([C@H]([NH3+])C(=O)[O-])cc([N+](=O)[O-])c1[O-] ZINC000072196580 175016906 /nfs/dbraw/zinc/01/69/06/175016906.db2.gz IMVTYNWRCKFQLQ-ZETCQYMHSA-N -1 0 242.187 0.393 40 5 BCBBRM COc1ccc2oc3nc(=O)[n-]c(=O)c-3cc2c1 ZINC000003159503 175232246 /nfs/dbraw/zinc/23/22/46/175232246.db2.gz BJSLLSAUOUBQJV-UHFFFAOYSA-N -1 0 244.206 0.990 40 5 BCBBRM NNc1ccc([N+](=O)[O-])c2[n-][nH]c(=O)c21 ZINC000102884516 398320772 /nfs/dbraw/zinc/32/07/72/398320772.db2.gz PUWMGMYFGMMEHU-UHFFFAOYSA-N -1 0 209.165 0.462 40 5 BCBBRM O=C([O-])c1cnnn1-c1ccccc1[N+](=O)[O-] ZINC000049826181 398328473 /nfs/dbraw/zinc/32/84/73/398328473.db2.gz JDZMNIXOOCNSFG-UHFFFAOYSA-N -1 0 234.171 0.874 40 5 BCBBRM Nc1cc([N+](=O)[O-])ccc1S(=O)(=O)[O-] 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