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(Nc1cc([N+](=O)[O-])ccc1O)c1sccc1-c1ccccc1 ZINC000089531472 1039792186 /nfs/dbraw/zinc/79/21/86/1039792186.db2.gz NQUTVPCIHIZGNO-UHFFFAOYSA-N 0 2 340.360 4.281 20 5 EIBDLN O=C(Nc1cc([N+](=O)[O-])ccc1O)c1ccccc1Cc1ccccc1 ZINC000534803779 1039801205 /nfs/dbraw/zinc/80/12/05/1039801205.db2.gz MKZCEOSICNQRFH-UHFFFAOYSA-N 0 2 348.358 4.144 20 5 EIBDLN Cc1ccc(S(=O)(=O)Nc2c(C)cccc2C(C)C)c([N+](=O)[O-])c1 ZINC000091053041 1055538531 /nfs/dbraw/zinc/53/85/31/1055538531.db2.gz ZGHNXJUGWDCYRQ-UHFFFAOYSA-N 0 2 348.424 4.136 20 5 EIBDLN CC(C)Cn1cc(Nc2ncc(Cl)cc2[N+](=O)[O-])c(C(F)F)n1 ZINC000534146182 1039142258 /nfs/dbraw/zinc/14/22/58/1039142258.db2.gz QGIPMZBCOMPJPZ-UHFFFAOYSA-N 0 2 345.737 4.177 20 5 EIBDLN O=C(Nc1cc([N+](=O)[O-])ccc1O)C1(c2cccs2)CCCCC1 ZINC000536312235 1027881240 /nfs/dbraw/zinc/88/12/40/1027881240.db2.gz NCDFLIKHEPCZHZ-UHFFFAOYSA-N 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1041747656 /nfs/dbraw/zinc/74/76/56/1041747656.db2.gz SKPKUUQRZQYQMK-UHFFFAOYSA-N 0 2 334.416 4.025 20 5 EIBDLN CC(C)c1cccc2c1N(C(=O)[C@@H]1C[C@H]1[N+](=O)[O-])C(C)(C)C[C@@H]2C ZINC001128321650 1043423593 /nfs/dbraw/zinc/42/35/93/1043423593.db2.gz GARCFTUOMAHLGT-APHBMKBZSA-N 0 2 330.428 4.094 20 5 EIBDLN Cc1sc(C(=O)Nc2cc(Cl)c(O)c(Cl)c2)cc1[N+](=O)[O-] ZINC000154703212 1044826919 /nfs/dbraw/zinc/82/69/19/1044826919.db2.gz FUMZXZHNIXVGGS-UHFFFAOYSA-N 0 2 347.179 4.229 20 5 EIBDLN O=C(Nc1ccc(O)c([N+](=O)[O-])c1)c1sccc1-c1ccccc1 ZINC000183894699 1051618019 /nfs/dbraw/zinc/61/80/19/1051618019.db2.gz YIUOEFHGYLLLTJ-UHFFFAOYSA-N 0 2 340.360 4.281 20 5 EIBDLN CCN(C(=O)c1ccc([N+](=O)[O-])cc1O)c1cccc2ccccc21 ZINC000547793014 1020376908 /nfs/dbraw/zinc/37/69/08/1020376908.db2.gz HQHCTVWOVMSUAD-UHFFFAOYSA-N 0 2 336.347 4.120 20 5 EIBDLN O=C(Nc1cc([N+](=O)[O-])ccc1O)C1(c2cccc(Cl)c2)CCC1 ZINC000611294769 1025870775 /nfs/dbraw/zinc/87/07/75/1025870775.db2.gz GHUFWHHHNKUQBG-UHFFFAOYSA-N 0 2 346.770 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1028825039 /nfs/dbraw/zinc/82/50/39/1028825039.db2.gz CNDFXQIRVUBIHC-IRXDYDNUSA-N 0 2 348.358 4.196 20 5 EIBDLN O=[N+]([O-])c1cc(-c2nc3cc(Cl)ccc3n2C2CC2)ccc1O ZINC000436655621 1041397294 /nfs/dbraw/zinc/39/72/94/1041397294.db2.gz JMIWUJWJLZWUDB-UHFFFAOYSA-N 0 2 329.743 4.305 20 5 EIBDLN CC(C)N(Cc1cccc(Cl)c1)C(=O)c1ccc([N+](=O)[O-])cc1O ZINC000436871429 1041529384 /nfs/dbraw/zinc/52/93/84/1041529384.db2.gz SPGOJOQOYAXZCL-UHFFFAOYSA-N 0 2 348.786 4.005 20 5 EIBDLN O=C([O-])c1cc(Nc2ccc([NH+]3CCCCC3)cc2)cc([N+](=O)[O-])c1 ZINC001176677105 1052160993 /nfs/dbraw/zinc/16/09/93/1052160993.db2.gz MANCCDLTJLGELZ-UHFFFAOYSA-N 0 2 341.367 4.027 20 5 EIBDLN Cc1ccc(C(=O)Nc2cc(Cl)c(O)c(Cl)c2)cc1[N+](=O)[O-] ZINC000019814336 1054490245 /nfs/dbraw/zinc/49/02/45/1054490245.db2.gz XRUDPPUEXHYUEL-UHFFFAOYSA-N 0 2 341.150 4.168 20 5 EIBDLN O=C(CCCCCc1cccs1)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000483431759 1040854733 /nfs/dbraw/zinc/85/47/33/1040854733.db2.gz DIVQWEZFEVCKSN-UHFFFAOYSA-N 0 2 334.397 4.104 20 5 EIBDLN C[C@@H](C(=O)Nc1cc([N+](=O)[O-])ccc1O)c1ccc2ccccc2c1 ZINC000538870358 1041567743 /nfs/dbraw/zinc/56/77/43/1041567743.db2.gz AQYULUXWIAYFIV-GFCCVEGCSA-N 0 2 336.347 4.196 20 5 EIBDLN CC(C)(C)[C@H]1CN(C(=O)c2cc(O)ccc2[N+](=O)[O-])c2ccccc21 ZINC000552508393 1053898063 /nfs/dbraw/zinc/89/80/63/1053898063.db2.gz FVOBDYUHXVUTIT-HNNXBMFYSA-N 0 2 340.379 4.091 20 5 EIBDLN Cc1c2cc(F)ccc2sc1C(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC000340548869 1021371006 /nfs/dbraw/zinc/37/10/06/1021371006.db2.gz IIZBAWXUBJMVBV-UHFFFAOYSA-N 0 2 346.339 4.215 20 5 EIBDLN Cc1cc(C(=O)Nc2cc(Cl)c(O)c(Cl)c2)cc([N+](=O)[O-])c1 ZINC000128705224 1040415904 /nfs/dbraw/zinc/41/59/04/1040415904.db2.gz RMXIACUTARYFCA-UHFFFAOYSA-N 0 2 341.150 4.168 20 5 EIBDLN CCC(C)(C)c1ccc(NC(=O)c2cc(O)ccc2[N+](=O)[O-])cc1 ZINC000552542021 1053898254 /nfs/dbraw/zinc/89/82/54/1053898254.db2.gz VLDPONFPWLLCQG-UHFFFAOYSA-N 0 2 328.368 4.240 20 5 EIBDLN Cc1c(C(=O)Nc2cc(Cl)cc(Cl)c2O)cccc1[N+](=O)[O-] ZINC000319070134 1020555164 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C[C@H](C(=O)Nc1cc([N+](=O)[O-])ccc1O)c1ccc2ccccc2c1 ZINC000538870359 1041568431 /nfs/dbraw/zinc/56/84/31/1041568431.db2.gz AQYULUXWIAYFIV-LBPRGKRZSA-N 0 2 336.347 4.196 20 5 EIBDLN O=C(Nc1cccc(-c2cccs2)c1)c1cc(O)ccc1[N+](=O)[O-] ZINC000509210089 1043335298 /nfs/dbraw/zinc/33/52/98/1043335298.db2.gz IXXQXBXSPLRCDZ-UHFFFAOYSA-N 0 2 340.360 4.281 20 5 EIBDLN Cc1c2cc(Cl)ccc2oc1C(=O)Nc1ccc(O)c([N+](=O)[O-])c1 ZINC000542516000 1044408763 /nfs/dbraw/zinc/40/87/63/1044408763.db2.gz HTLXQJULZOXCSV-UHFFFAOYSA-N 0 2 346.726 4.261 20 5 EIBDLN O=C(Nc1ccc2c(c1)Cc1ccccc1-2)c1ccc([N+](=O)[O-])cc1O ZINC001135732226 1048877558 /nfs/dbraw/zinc/87/75/58/1048877558.db2.gz KETSGJOUQXYMJF-UHFFFAOYSA-N 0 2 346.342 4.124 20 5 EIBDLN O=C(Cc1ccc(S)cc1)Nc1cc2cccnc2c2ncccc12 ZINC001183188216 1051801988 /nfs/dbraw/zinc/80/19/88/1051801988.db2.gz JDBPXOGFVJQAJO-UHFFFAOYSA-N 0 2 345.427 4.253 20 5 EIBDLN O=C(Nc1ccc(O)c([N+](=O)[O-])c1)c1cccc(Nc2ccccc2)c1 ZINC000776203747 1054878253 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