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-])c1ccc(-c2cn3c4ccccc4n(Cc4ccc(Cl)cc4)c3[nH+]2)cc1 ZINC000001304250 568913569 /nfs/dbraw/zinc/91/35/69/568913569.db2.gz ZAHPWLHZYYFWMC-UHFFFAOYSA-N 1 2 402.841 5.566 50 5 HKBALO Cc1[nH+]c2cc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)ccc2n1-c1ccccc1 ZINC000001511743 569009273 /nfs/dbraw/zinc/00/92/73/569009273.db2.gz KHZFHCNQLYLQKD-UHFFFAOYSA-N 1 2 406.829 5.148 50 5 HKBALO CCOC(=O)c1cnc2c3ccccc3ccc2c1Nc1ccc([NH+]2CCCC2)cc1 ZINC000001778767 569052583 /nfs/dbraw/zinc/05/25/83/569052583.db2.gz PCMSWSAIPGEFHH-UHFFFAOYSA-N 1 2 411.505 5.909 50 5 HKBALO CCOc1ccc(-n2c(-c3ccc(C)cc3)cn3c4ccc5ccccc5c4[nH+]c32)cc1 ZINC000001876282 569056884 /nfs/dbraw/zinc/05/68/84/569056884.db2.gz AYCMDHZZIVXDQW-UHFFFAOYSA-N 1 2 417.512 6.806 50 5 HKBALO CCOc1ccc(-n2c(-c3ccccc3)cn3c4ccc5ccccc5c4[nH+]c32)cc1 ZINC000001890378 568839683 /nfs/dbraw/zinc/83/96/83/568839683.db2.gz CZXPONPSNWTNSD-UHFFFAOYSA-N 1 2 403.485 6.497 50 5 HKBALO COc1ccc(-c2cn3c4ccc5ccccc5c4[nH+]c3n2-c2ccc(C)cc2)cc1 ZINC000002288974 569364883 /nfs/dbraw/zinc/36/48/83/569364883.db2.gz VWKCVNFLHCUUMR-UHFFFAOYSA-N 1 2 403.485 6.415 50 5 HKBALO Cc1cccn2cc(-c3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4Cl)c3)[nH+]c12 ZINC000002629402 568790136 /nfs/dbraw/zinc/79/01/36/568790136.db2.gz JECOVRLTRQMWMC-UHFFFAOYSA-N 1 2 406.829 5.124 50 5 HKBALO O=[N+]([O-])c1ccc(Oc2nc(C[NH+]3CCCCC3)nc3sc4c(c32)CCCC4)cc1 ZINC000002644969 568794712 /nfs/dbraw/zinc/79/47/12/568794712.db2.gz DJBAVLDLBDQXFD-UHFFFAOYSA-N 1 2 424.526 5.257 50 5 HKBALO CCc1ccc(NC(=O)CSc2nc3ccccc3c3[nH+]c4ccccc4n32)cc1 ZINC000002959619 568829931 /nfs/dbraw/zinc/82/99/31/568829931.db2.gz MHVDCCAKYWUDTA-UHFFFAOYSA-N 1 2 412.518 5.329 50 5 HKBALO COc1ccc(C(C)=O)cc1CSc1nc2ccccc2c2[nH+]c3ccccc3n21 ZINC000002970602 568831762 /nfs/dbraw/zinc/83/17/62/568831762.db2.gz AIBYMCZQXWJNGV-UHFFFAOYSA-N 1 2 413.502 5.539 50 5 HKBALO CC[N@H+](CCCn1c(=O)c2cc3ccccc3cc2[nH]c1=S)c1cccc(C)c1 ZINC000002974091 568832321 /nfs/dbraw/zinc/83/23/21/568832321.db2.gz QJUSAZJTPUEUPB-UHFFFAOYSA-N 1 2 403.551 5.437 50 5 HKBALO CC[N@@H+](CCCn1c(=O)c2cc3ccccc3cc2[nH]c1=S)c1cccc(C)c1 ZINC000002974091 568832323 /nfs/dbraw/zinc/83/23/23/568832323.db2.gz QJUSAZJTPUEUPB-UHFFFAOYSA-N 1 2 403.551 5.437 50 5 HKBALO Cc1cccc(C)c1NC(=O)CSc1nc2ccccc2c2[nH+]c3ccccc3n21 ZINC000003258294 560590731 /nfs/dbraw/zinc/59/07/31/560590731.db2.gz ZPUGTHBBCPAFQB-UHFFFAOYSA-N 1 2 412.518 5.383 50 5 HKBALO c1ccc(-c2nnc(CSc3nc4ccccc4c4[nH+]c5ccccc5n43)o2)cc1 ZINC000004246516 568953650 /nfs/dbraw/zinc/95/36/50/568953650.db2.gz NSKQSDHTWMTICC-UHFFFAOYSA-N 1 2 409.474 5.378 50 5 HKBALO C[C@H](Sc1nc2ccccc2c2[nH+]c3ccccc3n21)C(=O)Nc1ccccc1F ZINC000004246550 568953616 /nfs/dbraw/zinc/95/36/16/568953616.db2.gz QJJLKJRHQTVQHZ-AWEZNQCLSA-N 1 2 416.481 5.294 50 5 HKBALO C[C@@H](Sc1nc2ccccc2c2[nH+]c3ccccc3n21)C(=O)Nc1ccccc1F ZINC000004246551 568953489 /nfs/dbraw/zinc/95/34/89/568953489.db2.gz QJJLKJRHQTVQHZ-CQSZACIVSA-N 1 2 416.481 5.294 50 5 HKBALO CC[C@H](Sc1nc2ccccc2c2[nH+]c3ccccc3n21)C(=O)NC1CCCCC1 ZINC000004598452 558834355 /nfs/dbraw/zinc/83/43/55/558834355.db2.gz WJMARMAUEMZWAJ-NRFANRHFSA-N 1 2 418.566 5.355 50 5 HKBALO CC[C@@H](Sc1nc2ccccc2c2[nH+]c3ccccc3n21)C(=O)NC1CCCCC1 ZINC000004598453 558834374 /nfs/dbraw/zinc/83/43/74/558834374.db2.gz WJMARMAUEMZWAJ-OAQYLSRUSA-N 1 2 418.566 5.355 50 5 HKBALO CCN(CC)c1cc(C)c2cc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)ccc2[nH+]1 ZINC000004757330 559048824 /nfs/dbraw/zinc/04/88/24/559048824.db2.gz GIWFTJBWZBBQGB-UHFFFAOYSA-N 1 2 412.877 5.203 50 5 HKBALO Cc1cc(N2CCC(C)CC2)[nH+]c2ccc(NC(=O)c3ccc([N+](=O)[O-])c(C)c3)cc12 ZINC000004757596 132287890 /nfs/dbraw/zinc/28/78/90/132287890.db2.gz GWEUBBDXIJNARU-UHFFFAOYSA-N 1 2 418.497 5.248 50 5 HKBALO O=[N+]([O-])c1ccc(-c2ccc(C[N@@H+]3CCN4CCC[C@@H]4[C@@H]3C3CCCCC3)o2)cc1 ZINC000005032760 559230693 /nfs/dbraw/zinc/23/06/93/559230693.db2.gz AISJZLDKTZIPOX-VWNXMTODSA-N 1 2 409.530 5.084 50 5 HKBALO O=[N+]([O-])c1ccc(-c2ccc(C[N@H+]3CCN4CCC[C@@H]4[C@@H]3C3CCCCC3)o2)cc1 ZINC000005032760 559230694 /nfs/dbraw/zinc/23/06/94/559230694.db2.gz AISJZLDKTZIPOX-VWNXMTODSA-N 1 2 409.530 5.084 50 5 HKBALO COc1ccc(-c2cn3c4ccc5ccccc5c4[nH+]c3n2-c2cccc(C)c2)cc1 ZINC000005477953 560594951 /nfs/dbraw/zinc/59/49/51/560594951.db2.gz RKIFKCUXJIXJBC-UHFFFAOYSA-N 1 2 403.485 6.415 50 5 HKBALO O=[N+]([O-])c1ccc(-c2ccc(C[N@@H+]3CCN4CCC[C@H]4[C@H]3C3CCCCC3)o2)cc1 ZINC000005649593 569357079 /nfs/dbraw/zinc/35/70/79/569357079.db2.gz AISJZLDKTZIPOX-LADGPHEKSA-N 1 2 409.530 5.084 50 5 HKBALO O=[N+]([O-])c1ccc(-c2ccc(C[N@H+]3CCN4CCC[C@H]4[C@H]3C3CCCCC3)o2)cc1 ZINC000005649593 569357080 /nfs/dbraw/zinc/35/70/80/569357080.db2.gz AISJZLDKTZIPOX-LADGPHEKSA-N 1 2 409.530 5.084 50 5 HKBALO Cc1[nH+]c2cc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)ccc2n1-c1ccccc1 ZINC000007594929 569287285 /nfs/dbraw/zinc/28/72/85/569287285.db2.gz JFPFWXPYTVHGOX-UHFFFAOYSA-N 1 2 406.829 5.148 50 5 HKBALO Cc1[nH+]c2cc(NC(=S)Nc3ccc([N+](=O)[O-])cc3)ccc2n1-c1ccccc1 ZINC000008706399 571103790 /nfs/dbraw/zinc/10/37/90/571103790.db2.gz PXWKEPSTKMNDHO-UHFFFAOYSA-N 1 2 403.467 5.051 50 5 HKBALO O=C(CSc1nc2ccccc2c2[nH+]c3ccccc3n21)Nc1ccccc1Cl ZINC000008760760 571114011 /nfs/dbraw/zinc/11/40/11/571114011.db2.gz FTNZJAWBVBIFEM-UHFFFAOYSA-N 1 2 418.909 5.420 50 5 HKBALO CC(C)(C)c1ccc(Cn2c3ccccc3n3cc(-c4ccc([N+](=O)[O-])cc4)[nH+]c32)cc1 ZINC000008836240 571123046 /nfs/dbraw/zinc/12/30/46/571123046.db2.gz CZGBHBLKEGASKN-UHFFFAOYSA-N 1 2 424.504 6.210 50 5 HKBALO COc1ccc(-c2cn3c4ccc5ccccc5c4[nH+]c3n2-c2ccc(Cl)cc2)cc1 ZINC000008926353 571160330 /nfs/dbraw/zinc/16/03/30/571160330.db2.gz IIOOLWJJPPEDFO-UHFFFAOYSA-N 1 2 423.903 6.760 50 5 HKBALO COc1ccc(-c2cn3c4ccc5ccccc5c4[nH+]c3n2-c2cccc(Cl)c2)cc1 ZINC000008934403 571163433 /nfs/dbraw/zinc/16/34/33/571163433.db2.gz VEINZNMOLKWVAC-UHFFFAOYSA-N 1 2 423.903 6.760 50 5 HKBALO Clc1ccc(SCCSc2nc3ccccc3c3[nH+]c4ccccc4n32)cc1 ZINC000012546539 568850756 /nfs/dbraw/zinc/85/07/56/568850756.db2.gz DBOXATFDGIUPIE-UHFFFAOYSA-N 1 2 421.978 6.574 50 5 HKBALO Cn1cc[nH+]c1[C@@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(Cl)cc1 ZINC000012560210 568857474 /nfs/dbraw/zinc/85/74/74/568857474.db2.gz UEWSWNFDXNOKNG-INIZCTEOSA-N 1 2 410.783 5.202 50 5 HKBALO Cn1cc[nH+]c1[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(Cl)cc1 ZINC000012560211 568857459 /nfs/dbraw/zinc/85/74/59/568857459.db2.gz UEWSWNFDXNOKNG-MRXNPFEDSA-N 1 2 410.783 5.202 50 5 HKBALO Cn1cc[nH+]c1[C@@H](Nc1cc(Cl)c(C(F)(F)F)cc1[N+](=O)[O-])c1ccccc1 ZINC000012560422 568858299 /nfs/dbraw/zinc/85/82/99/568858299.db2.gz WFSRSDXNOGYNBZ-INIZCTEOSA-N 1 2 410.783 5.202 50 5 HKBALO Cn1cc[nH+]c1[C@H](Nc1cc(Cl)c(C(F)(F)F)cc1[N+](=O)[O-])c1ccccc1 ZINC000012560424 568858330 /nfs/dbraw/zinc/85/83/30/568858330.db2.gz WFSRSDXNOGYNBZ-MRXNPFEDSA-N 1 2 410.783 5.202 50 5 HKBALO COc1ccc(-c2cn3c4ccc5ccccc5c4[nH+]c3n2-c2ccc(OC)cc2)cc1 ZINC000013511031 558535615 /nfs/dbraw/zinc/53/56/15/558535615.db2.gz APPZIXXELIPISY-UHFFFAOYSA-N 1 2 419.484 6.116 50 5 HKBALO Cc1ccc(-c2cn3c4ccc5ccccc5c4[nH+]c3n2-c2cccc(Cl)c2)cc1 ZINC000013512624 558835663 /nfs/dbraw/zinc/83/56/63/558835663.db2.gz GEOGXPDMDMAWHU-UHFFFAOYSA-N 1 2 407.904 7.060 50 5 HKBALO Cc1ccc(-c2cn3c4ccc5ccccc5c4[nH+]c3n2-c2ccc(Cl)cc2)cc1 ZINC000013739009 558862491 /nfs/dbraw/zinc/86/24/91/558862491.db2.gz KGTBJLZJQRAJJZ-UHFFFAOYSA-N 1 2 407.904 7.060 50 5 HKBALO COc1ccc(-n2c(-c3ccc(C)cc3)cn3c4ccc5ccccc5c4[nH+]c32)cc1 ZINC000013787670 558593754 /nfs/dbraw/zinc/59/37/54/558593754.db2.gz PRHIGGVRORCJMK-UHFFFAOYSA-N 1 2 403.485 6.415 50 5 HKBALO O=C(CSc1nc2ccccc2c2[nH+]c3ccccc3n21)Nc1cccc(Cl)c1 ZINC000016393488 559077089 /nfs/dbraw/zinc/07/70/89/559077089.db2.gz PISLNLWRVOTGLO-UHFFFAOYSA-N 1 2 418.909 5.420 50 5 HKBALO O=C(CSc1nc2ccccc2c2[nH+]c3ccccc3n21)N1CCCc2ccccc21 ZINC000016399847 559077131 /nfs/dbraw/zinc/07/71/31/559077131.db2.gz HWNWNPWKYWZCOR-UHFFFAOYSA-N 1 2 424.529 5.107 50 5 HKBALO Cc1cc2oc(=O)cc(C[N@H+](C)Cc3cc([N+](=O)[O-])ccc3Cl)c2cc1C(C)C ZINC000023042621 558992937 /nfs/dbraw/zinc/99/29/37/558992937.db2.gz FPDJWKVVFAGLMX-UHFFFAOYSA-N 1 2 414.889 5.418 50 5 HKBALO Cc1cc2oc(=O)cc(C[N@@H+](C)Cc3cc([N+](=O)[O-])ccc3Cl)c2cc1C(C)C ZINC000023042621 558992938 /nfs/dbraw/zinc/99/29/38/558992938.db2.gz FPDJWKVVFAGLMX-UHFFFAOYSA-N 1 2 414.889 5.418 50 5 HKBALO C[C@@H](Sc1nc2ccccc2c2[nH+]c3ccccc3n21)c1nc(-c2ccco2)no1 ZINC000029737543 558719661 /nfs/dbraw/zinc/71/96/61/558719661.db2.gz LJAYLYNUGABQCR-CYBMUJFWSA-N 1 2 413.462 5.532 50 5 HKBALO C[C@H](Sc1nc2ccccc2c2[nH+]c3ccccc3n21)c1nc(-c2ccco2)no1 ZINC000029737544 558719652 /nfs/dbraw/zinc/71/96/52/558719652.db2.gz LJAYLYNUGABQCR-ZDUSSCGKSA-N 1 2 413.462 5.532 50 5 HKBALO O=C(CSc1nc2ccccc2c2[nH+]c3ccccc3n21)Nc1ccc(Cl)cc1 ZINC000033624815 571316235 /nfs/dbraw/zinc/31/62/35/571316235.db2.gz SDBSKFXHLDTTSV-UHFFFAOYSA-N 1 2 418.909 5.420 50 5 HKBALO O=C(CSc1nc2ccccc2c2[nH+]c3ccccc3n21)Nc1cc(F)ccc1F ZINC000035086085 568990958 /nfs/dbraw/zinc/99/09/58/568990958.db2.gz HFGATKOJNCRMRN-UHFFFAOYSA-N 1 2 420.444 5.045 50 5 HKBALO COc1ccc([N+](=O)[O-])cc1C[N@@H+]1CCCn2cccc2[C@@H]1c1ccccc1Cl ZINC000036347404 569143782 /nfs/dbraw/zinc/14/37/82/569143782.db2.gz HUVNSOLQSQWXQK-QFIPXVFZSA-N 1 2 411.889 5.054 50 5 HKBALO COc1ccc([N+](=O)[O-])cc1C[N@H+]1CCCn2cccc2[C@@H]1c1ccccc1Cl ZINC000036347404 569143783 /nfs/dbraw/zinc/14/37/83/569143783.db2.gz HUVNSOLQSQWXQK-QFIPXVFZSA-N 1 2 411.889 5.054 50 5 HKBALO COc1ccc([N+](=O)[O-])cc1C[N@@H+]1CCCn2cccc2[C@H]1c1ccccc1Cl ZINC000036347405 569143725 /nfs/dbraw/zinc/14/37/25/569143725.db2.gz HUVNSOLQSQWXQK-JOCHJYFZSA-N 1 2 411.889 5.054 50 5 HKBALO COc1ccc([N+](=O)[O-])cc1C[N@H+]1CCCn2cccc2[C@H]1c1ccccc1Cl ZINC000036347405 569143727 /nfs/dbraw/zinc/14/37/27/569143727.db2.gz HUVNSOLQSQWXQK-JOCHJYFZSA-N 1 2 411.889 5.054 50 5 HKBALO COc1ccc([N+](=O)[O-])cc1C[N@@H+]1CCCn2cccc2[C@@H]1c1ccc(Cl)cc1 ZINC000036347460 569143975 /nfs/dbraw/zinc/14/39/75/569143975.db2.gz JTHNMDBSHFCXHF-QFIPXVFZSA-N 1 2 411.889 5.054 50 5 HKBALO COc1ccc([N+](=O)[O-])cc1C[N@H+]1CCCn2cccc2[C@@H]1c1ccc(Cl)cc1 ZINC000036347460 569143976 /nfs/dbraw/zinc/14/39/76/569143976.db2.gz JTHNMDBSHFCXHF-QFIPXVFZSA-N 1 2 411.889 5.054 50 5 HKBALO COc1ccc([N+](=O)[O-])cc1C[N@@H+]1CCCn2cccc2[C@H]1c1ccc(Cl)cc1 ZINC000036347461 569143999 /nfs/dbraw/zinc/14/39/99/569143999.db2.gz JTHNMDBSHFCXHF-JOCHJYFZSA-N 1 2 411.889 5.054 50 5 HKBALO COc1ccc([N+](=O)[O-])cc1C[N@H+]1CCCn2cccc2[C@H]1c1ccc(Cl)cc1 ZINC000036347461 569144000 /nfs/dbraw/zinc/14/40/00/569144000.db2.gz JTHNMDBSHFCXHF-JOCHJYFZSA-N 1 2 411.889 5.054 50 5 HKBALO O=[N+]([O-])c1ccccc1[C@@H]1c2cccn2CCC[N@H+]1Cc1cccc(C(F)(F)F)c1 ZINC000036347801 569144321 /nfs/dbraw/zinc/14/43/21/569144321.db2.gz NWLYXYVRISIXJX-OAQYLSRUSA-N 1 2 415.415 5.410 50 5 HKBALO O=[N+]([O-])c1ccccc1[C@@H]1c2cccn2CCC[N@@H+]1Cc1cccc(C(F)(F)F)c1 ZINC000036347801 569144322 /nfs/dbraw/zinc/14/43/22/569144322.db2.gz NWLYXYVRISIXJX-OAQYLSRUSA-N 1 2 415.415 5.410 50 5 HKBALO O=[N+]([O-])c1ccccc1[C@H]1c2cccn2CCC[N@H+]1Cc1cccc(C(F)(F)F)c1 ZINC000036347802 569144318 /nfs/dbraw/zinc/14/43/18/569144318.db2.gz NWLYXYVRISIXJX-NRFANRHFSA-N 1 2 415.415 5.410 50 5 HKBALO O=[N+]([O-])c1ccccc1[C@H]1c2cccn2CCC[N@@H+]1Cc1cccc(C(F)(F)F)c1 ZINC000036347802 569144319 /nfs/dbraw/zinc/14/43/19/569144319.db2.gz NWLYXYVRISIXJX-NRFANRHFSA-N 1 2 415.415 5.410 50 5 HKBALO O=[N+]([O-])c1cccc(C[N@@H+]2CCCn3cccc3[C@@H]2c2cccc(C(F)(F)F)c2)c1 ZINC000037523123 569303344 /nfs/dbraw/zinc/30/33/44/569303344.db2.gz XCBGSDOULWWEPZ-NRFANRHFSA-N 1 2 415.415 5.410 50 5 HKBALO O=[N+]([O-])c1cccc(C[N@H+]2CCCn3cccc3[C@@H]2c2cccc(C(F)(F)F)c2)c1 ZINC000037523123 569303345 /nfs/dbraw/zinc/30/33/45/569303345.db2.gz XCBGSDOULWWEPZ-NRFANRHFSA-N 1 2 415.415 5.410 50 5 HKBALO O=[N+]([O-])c1cccc(C[N@@H+]2CCCn3cccc3[C@H]2c2cccc(C(F)(F)F)c2)c1 ZINC000037523124 569303419 /nfs/dbraw/zinc/30/34/19/569303419.db2.gz XCBGSDOULWWEPZ-OAQYLSRUSA-N 1 2 415.415 5.410 50 5 HKBALO O=[N+]([O-])c1cccc(C[N@H+]2CCCn3cccc3[C@H]2c2cccc(C(F)(F)F)c2)c1 ZINC000037523124 569303421 /nfs/dbraw/zinc/30/34/21/569303421.db2.gz XCBGSDOULWWEPZ-OAQYLSRUSA-N 1 2 415.415 5.410 50 5 HKBALO O=C(Nc1nc2ccccc2c2[nH+]c3ccccc3n21)c1cc(Cl)sc1Cl ZINC000090427107 569040068 /nfs/dbraw/zinc/04/00/68/569040068.db2.gz CDPXNGSJEGMPMW-UHFFFAOYSA-N 1 2 413.289 5.656 50 5 HKBALO O=[N+]([O-])c1ccc(-c2ccc(C[N@@H+]3CCN4CCC[C@@H]4[C@H]3C3CCCCC3)o2)cc1 ZINC000243892557 569003992 /nfs/dbraw/zinc/00/39/92/569003992.db2.gz AISJZLDKTZIPOX-ISKFKSNPSA-N 1 2 409.530 5.084 50 5 HKBALO O=[N+]([O-])c1ccc(-c2ccc(C[N@H+]3CCN4CCC[C@@H]4[C@H]3C3CCCCC3)o2)cc1 ZINC000243892557 569003994 /nfs/dbraw/zinc/00/39/94/569003994.db2.gz AISJZLDKTZIPOX-ISKFKSNPSA-N 1 2 409.530 5.084 50 5 HKBALO O=[N+]([O-])c1ccc(-c2ccc(C[N@@H+]3CCN4CCC[C@H]4[C@@H]3C3CCCCC3)o2)cc1 ZINC000243892558 569003926 /nfs/dbraw/zinc/00/39/26/569003926.db2.gz AISJZLDKTZIPOX-UPVQGACJSA-N 1 2 409.530 5.084 50 5 HKBALO O=[N+]([O-])c1ccc(-c2ccc(C[N@H+]3CCN4CCC[C@H]4[C@@H]3C3CCCCC3)o2)cc1 ZINC000243892558 569003927 /nfs/dbraw/zinc/00/39/27/569003927.db2.gz AISJZLDKTZIPOX-UPVQGACJSA-N 1 2 409.530 5.084 50 5 HKBALO