smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1(C)CC[N@H+](CCc2ccc(N)cc2)C1 ZINC000087232690 344231269 /nfs/dbraw/zinc/23/12/69/344231269.db2.gz SSHSECGKQSYKQI-UHFFFAOYSA-N 1 0 218.344 2.543 40 10 BFCBRO Cc1cccc(C[N@H+]2CCC[C@H](C)C2)c1O ZINC000015442138 179078002 /nfs/dbraw/zinc/07/80/02/179078002.db2.gz LVWSTUDMXQPWFN-NSHDSACASA-N 1 0 219.328 2.933 40 10 BFCBRO N#[N+]C1=C2C=CCC=C2c2ccccc2C1=O ZINC000005742827 183317067 /nfs/dbraw/zinc/31/70/67/183317067.db2.gz GEOQDCBHAVUVST-UHFFFAOYSA-N 1 0 220.231 2.569 40 10 BFCBRO Nc1cccc(N[N+](=O)c2cccc(N)c2)c1 ZINC000104173706 384806214 /nfs/dbraw/zinc/80/62/14/384806214.db2.gz DJGYNCWNFYWANE-UHFFFAOYSA-N 1 0 228.255 2.777 40 10 BFCBRO COc1cc2c(cc1C[NH3+])[C@H](C)CC(C)(C)N2C ZINC000223781481 386100250 /nfs/dbraw/zinc/10/02/50/386100250.db2.gz VPSVOCHYXXWFJD-SNVBAGLBSA-N 1 0 248.370 2.876 40 10 BFCBRO Nc1ccc(Oc2ccc(C[NH3+])cc2)cc1 ZINC000071478435 388094477 /nfs/dbraw/zinc/09/44/77/388094477.db2.gz SAORQTWFXWLIFA-UHFFFAOYSA-N 1 0 214.268 2.520 40 10 BFCBRO CC(C)(C)c1ccc(O)c(C[N+](C)(C)C)c1 ZINC000001680945 188274124 /nfs/dbraw/zinc/27/41/24/188274124.db2.gz KSWNLTPODVJZLD-UHFFFAOYSA-O 1 0 222.352 2.896 40 10 in-vitro BFCBRO C[NH2+][C@@H](Cc1ccccc1)c1ccccc1O ZINC000001667166 383918675 /nfs/dbraw/zinc/91/86/75/383918675.db2.gz FCIFTQCRAKCSEV-AWEZNQCLSA-N 1 0 227.307 2.895 40 10 BFCBRO C[n+]1ccc(C=CNc2ccccc2)cc1 ZINC000017429445 177500782 /nfs/dbraw/zinc/50/07/82/177500782.db2.gz PASZDPNNOLIOPV-UHFFFAOYSA-O 1 0 211.288 2.594 40 10 BFCBRO CC(Cc1cc[n+](C)cc1)=Nc1ccc(C)cn1 ZINC000005931020 187248762 /nfs/dbraw/zinc/24/87/62/187248762.db2.gz WZMPYLSWSAKXHC-UHFFFAOYSA-O 1 0 240.330 2.687 40 10 BFCBRO C[NH+](C)Cc1cc(C(C)(C)C)ccc1O ZINC000001679616 346463629 /nfs/dbraw/zinc/46/36/29/346463629.db2.gz AOLMGCHTFOOEDQ-UHFFFAOYSA-N 1 0 207.317 2.751 40 10 BFCBRO CCCC[NH2+]Cc1cccc(OCC)c1O ZINC000019906996 168870862 /nfs/dbraw/zinc/87/08/62/168870862.db2.gz VCGGNFASQRIIGI-UHFFFAOYSA-N 1 0 223.316 2.681 40 10 BFCBRO [N-]=[N+]=N[C@@H]1C[NH+](Cc2ccccc2)C[C@H]1N=[N+]=[N-] ZINC000014982847 384252201 /nfs/dbraw/zinc/25/22/01/384252201.db2.gz SJTPNWLLDKCASW-GHMZBOCLSA-N 1 0 243.274 2.860 40 10 BFCBRO Cc1ccc(C)n1-c1ncccc1[C@H]1CCC[NH2+]1 ZINC000072216805 385096721 /nfs/dbraw/zinc/09/67/21/385096721.db2.gz QSIDWRXFNHFFIV-CQSZACIVSA-N 1 0 241.338 2.914 40 10 BFCBRO CC1=CC(C)(C)N(C)c2cc(F)c(C[NH3+])cc21 ZINC000223796268 386102311 /nfs/dbraw/zinc/10/23/11/386102311.db2.gz NXJKUJRUOLJGCT-UHFFFAOYSA-N 1 0 234.318 2.916 40 10 BFCBRO [NH3+]CCN1c2ccccc2Oc2ccccc21 ZINC000085385224 132427093 /nfs/dbraw/zinc/42/70/93/132427093.db2.gz OGPWDGWKNZJNLX-UHFFFAOYSA-N 1 0 226.279 2.889 40 10 BFCBRO Cc1cc(C)c(O)c(C[NH+]2CCCCC2)c1 ZINC000001621771 487598163 /nfs/dbraw/zinc/59/81/63/487598163.db2.gz FOIAJFYKIVQLFT-UHFFFAOYSA-N 1 0 219.328 2.995 40 10 BFCBRO Cc1cc(C[NH3+])c(C)n1-c1ccccc1F ZINC000011851012 346879542 /nfs/dbraw/zinc/87/95/42/346879542.db2.gz MYZDCRWBMLYTFV-UHFFFAOYSA-N 1 0 218.275 2.692 40 10 BFCBRO O[C@@]1(c2ccccc2)CSC2=[N+]1CCCCC2 ZINC000003200620 183217681 /nfs/dbraw/zinc/21/76/81/183217681.db2.gz DECYABRLPZFPJQ-CQSZACIVSA-N 1 0 248.371 2.564 40 10 BFCBRO CCC[NH2+]Cc1cc(Br)ccc1O ZINC000050273156 169266023 /nfs/dbraw/zinc/26/60/23/169266023.db2.gz BHOOUCPLMCUSLS-UHFFFAOYSA-N 1 0 244.132 2.654 40 10 BFCBRO C[NH+](C)Cc1ccc2ccccc2c1O ZINC000001567979 397769338 /nfs/dbraw/zinc/76/93/38/397769338.db2.gz JMXIFHGCDGVRBV-UHFFFAOYSA-N 1 0 201.269 2.607 40 10 BFCBRO CCNc1cc(Nc2ccc(N)cc2)[nH+]c(C)n1 ZINC000217511763 170172698 /nfs/dbraw/zinc/17/26/98/170172698.db2.gz OSUUSBQMUKBZPI-UHFFFAOYSA-N 1 0 243.314 2.543 40 10 BFCBRO C[NH2+]Cc1cc(C)n(-c2cccc(OC)c2)c1C ZINC000223674094 173386254 /nfs/dbraw/zinc/38/62/54/173386254.db2.gz SBQXUVBKPWIFOH-UHFFFAOYSA-N 1 0 244.338 2.822 40 10 BFCBRO C[C@@H]1C[C@@H](C)C[NH+](Cc2ccc(N)cc2)C1 ZINC000022163927 176361405 /nfs/dbraw/zinc/36/14/05/176361405.db2.gz MDOWXVRXHYVFNN-VXGBXAGGSA-N 1 0 218.344 2.747 40 10 BFCBRO O=C(c1ccccc1)[n+]1ccc2ccccc2c1 ZINC000001735474 342711755 /nfs/dbraw/zinc/71/17/55/342711755.db2.gz UFFVGXRDEKWGST-UHFFFAOYSA-N 1 0 234.278 2.816 40 10 BFCBRO CCOc1cccc(C[NH2+][C@H](C)CC)c1O ZINC000019882176 347517515 /nfs/dbraw/zinc/51/75/15/347517515.db2.gz PXJYGMFCTYVNMY-SNVBAGLBSA-N 1 0 223.316 2.679 40 10 BFCBRO Nc1ccc(Oc2ccccc2C[NH3+])cc1 ZINC000238687698 361179169 /nfs/dbraw/zinc/17/91/69/361179169.db2.gz MNUUKYUJZQWYMU-UHFFFAOYSA-N 1 0 214.268 2.520 40 10 BFCBRO CCN(CC)c1ccc(C[NH2+]C2CC2)cc1 ZINC000001507076 342702119 /nfs/dbraw/zinc/70/21/19/342702119.db2.gz HTZFZFQHGCQFLF-UHFFFAOYSA-N 1 0 218.344 2.785 40 10 BFCBRO CCc1ccc(C[NH3+])n1Cc1ccccc1 ZINC000078405667 384443948 /nfs/dbraw/zinc/44/39/48/384443948.db2.gz VUIMOVJYOMCESH-UHFFFAOYSA-N 1 0 214.312 2.558 40 10 BFCBRO CC1=CC(C)(C)N(C)c2ccc(C[NH3+])cc21 ZINC000223795184 132454190 /nfs/dbraw/zinc/45/41/90/132454190.db2.gz MNQHVPLNMDPBSY-UHFFFAOYSA-N 1 0 216.328 2.777 40 10 BFCBRO CC(C)[NH2+]Cc1cc(Br)ccc1O ZINC000011920614 167117676 /nfs/dbraw/zinc/11/76/76/167117676.db2.gz ARMQLWCCAHFKCF-UHFFFAOYSA-N 1 0 244.132 2.653 40 10 BFCBRO CSc1scc[n+]1-c1ccccc1 ZINC000002525031 342722501 /nfs/dbraw/zinc/72/25/01/342722501.db2.gz TXGQQAWUPUXKOK-UHFFFAOYSA-N 1 0 208.331 2.747 40 10 BFCBRO Cc1ccc(C)n1-c1cccc(C[NH3+])c1 ZINC000038074598 350301699 /nfs/dbraw/zinc/30/16/99/350301699.db2.gz XVYAFKLHAMLXEP-UHFFFAOYSA-N 1 0 200.285 2.553 40 10 BFCBRO O[C@]1(c2ccccc2)CSC2=[N+]1CCCCC2 ZINC000003200619 183252605 /nfs/dbraw/zinc/25/26/05/183252605.db2.gz DECYABRLPZFPJQ-AWEZNQCLSA-N 1 0 248.371 2.564 40 10 BFCBRO C[NH2+][C@H](Cc1ccccc1)c1ccccc1O ZINC000006481905 384155287 /nfs/dbraw/zinc/15/52/87/384155287.db2.gz FCIFTQCRAKCSEV-CQSZACIVSA-N 1 0 227.307 2.895 40 10 BFCBRO C[C@H]1CC(C)(C)N(C)c2ccc(C[NH3+])cc21 ZINC000223779489 386100002 /nfs/dbraw/zinc/10/00/02/386100002.db2.gz AYWRXTAGZSLVJF-JTQLQIEISA-N 1 0 218.344 2.867 40 10 BFCBRO C[C@@H]1CC(C)(C)N(C)c2ccc(C[NH3+])cc21 ZINC000223779432 386100169 /nfs/dbraw/zinc/10/01/69/386100169.db2.gz AYWRXTAGZSLVJF-SNVBAGLBSA-N 1 0 218.344 2.867 40 10 BFCBRO C[NH2+]Cc1cc(C)n(-c2ccc(F)cc2)c1C ZINC000223669558 173386050 /nfs/dbraw/zinc/38/60/50/173386050.db2.gz XZXCGCDEKOHDDS-UHFFFAOYSA-N 1 0 232.302 2.953 40 10 BFCBRO COc1cccc(C[N@@H+]2CCCC[C@@H]2C)c1O ZINC000131876039 175257612 /nfs/dbraw/zinc/25/76/12/175257612.db2.gz OLVIOVDBKAUVJS-NSHDSACASA-N 1 0 235.327 2.775 40 10 BFCBRO C[C@H]1C[C@H](C)C[NH+](Cc2ccc(N)cc2)C1 ZINC000022163936 177358431 /nfs/dbraw/zinc/35/84/31/177358431.db2.gz MDOWXVRXHYVFNN-RYUDHWBXSA-N 1 0 218.344 2.747 40 10 BFCBRO Cc1ccc(C)n1-c1ccc([C@@H]2CCC[NH2+]2)cn1 ZINC000072216744 259318379 /nfs/dbraw/zinc/31/83/79/259318379.db2.gz QOCMICCILPLGEN-AWEZNQCLSA-N 1 0 241.338 2.914 40 10 BFCBRO CC[NH2+]Cc1ccc(N(CC)CC)cc1 ZINC000006870005 342785265 /nfs/dbraw/zinc/78/52/65/342785265.db2.gz IQRNMABPVBEGAF-UHFFFAOYSA-N 1 0 206.333 2.642 40 10 BFCBRO CCOc1cccc(C[NH2+]CC(C)C)c1O ZINC000019883063 170578039 /nfs/dbraw/zinc/57/80/39/170578039.db2.gz QEKUIJRAGCDLED-UHFFFAOYSA-N 1 0 223.316 2.537 40 10 BFCBRO CCc1ccc(CC[NH3+])n1Cc1ccccc1 ZINC000078405727 171791512 /nfs/dbraw/zinc/79/15/12/171791512.db2.gz XYQQRPYDFAAHEN-UHFFFAOYSA-N 1 0 228.339 2.600 40 10 BFCBRO Cc1ccc(C)n1-c1ccc([C@H]2CCC[NH2+]2)cn1 ZINC000072216745 259318449 /nfs/dbraw/zinc/31/84/49/259318449.db2.gz QOCMICCILPLGEN-CQSZACIVSA-N 1 0 241.338 2.914 40 10 BFCBRO CCOc1cccc(C[NH2+][C@@H](C)CC)c1O ZINC000019882173 347517150 /nfs/dbraw/zinc/51/71/50/347517150.db2.gz PXJYGMFCTYVNMY-JTQLQIEISA-N 1 0 223.316 2.679 40 10 BFCBRO COc1cccc(C[N@@H+]2CCCC[C@H]2C)c1O ZINC000131875794 175258318 /nfs/dbraw/zinc/25/83/18/175258318.db2.gz OLVIOVDBKAUVJS-LLVKDONJSA-N 1 0 235.327 2.775 40 10 BFCBRO Cc1cccc(C[N@H+]2CCC[C@@H](C)C2)c1O ZINC000015442136 179072924 /nfs/dbraw/zinc/07/29/24/179072924.db2.gz LVWSTUDMXQPWFN-LLVKDONJSA-N 1 0 219.328 2.933 40 10 BFCBRO COc1cc2c(cc1C[NH3+])C(C)=CC(C)(C)N2C ZINC000223796657 386102361 /nfs/dbraw/zinc/10/23/61/386102361.db2.gz XCBZBCUTHOUHGD-UHFFFAOYSA-N 1 0 246.354 2.786 40 10 BFCBRO C[NH2+]Cc1cc(C)n(-c2ccccc2F)c1C ZINC000223668989 173385933 /nfs/dbraw/zinc/38/59/33/173385933.db2.gz OXXYOOHIZPHXMA-UHFFFAOYSA-N 1 0 232.302 2.953 40 10 BFCBRO COc1cc2c(cc1C[NH3+])[C@@H](C)CC(C)(C)N2C ZINC000223781424 386099879 /nfs/dbraw/zinc/09/98/79/386099879.db2.gz VPSVOCHYXXWFJD-JTQLQIEISA-N 1 0 248.370 2.876 40 10 BFCBRO CC1CC[NH+](Cc2ccccc2O)CC1 ZINC000015442235 168184540 /nfs/dbraw/zinc/18/45/40/168184540.db2.gz KKDFLBIPBBFWNJ-UHFFFAOYSA-N 1 0 205.301 2.624 40 10 BFCBRO Oc1ccccc1C[NH2+]Cc1ccc(F)s1 ZINC000256050691 183303726 /nfs/dbraw/zinc/30/37/26/183303726.db2.gz GDQGKVUIFBPQAM-UHFFFAOYSA-N 1 0 237.299 2.883 40 10 BFCBRO Cc1ccc(C)n1-c1ncccc1[C@@H]1CCC[NH2+]1 ZINC000072216804 385098755 /nfs/dbraw/zinc/09/87/55/385098755.db2.gz QSIDWRXFNHFFIV-AWEZNQCLSA-N 1 0 241.338 2.914 40 10 BFCBRO COc1ccccc1-n1c(C)cc(C[NH3+])c1C ZINC000011851024 175313249 /nfs/dbraw/zinc/31/32/49/175313249.db2.gz VRKKGMBJBGHIML-UHFFFAOYSA-N 1 0 230.311 2.561 40 10 BFCBRO C[C@@H]1C[C@H](C)C[N@@H+](Cc2ccc(N)cc2)C1 ZINC000022163930 177314704 /nfs/dbraw/zinc/31/47/04/177314704.db2.gz MDOWXVRXHYVFNN-TXEJJXNPSA-N 1 0 218.344 2.747 40 10 BFCBRO COc1cc(C(C)(C)C)cc(C[NH+](C)C)c1O ZINC000001592120 342704890 /nfs/dbraw/zinc/70/48/90/342704890.db2.gz OIZVVWFMMXNOED-UHFFFAOYSA-N 1 0 237.343 2.760 40 10 BFCBRO [N-]=[N+]=N[C@H]1C[NH+](Cc2ccccc2)C[C@@H]1N=[N+]=[N-] ZINC000014982928 188128439 /nfs/dbraw/zinc/12/84/39/188128439.db2.gz SJTPNWLLDKCASW-QWRGUYRKSA-N 1 0 243.274 2.860 40 10 BFCBRO C[N@H+]1[C@@H]2CCC[C@H]1CN(/N=N/c1ccccc1)C2 ZINC000016890087 173204728 /nfs/dbraw/zinc/20/47/28/173204728.db2.gz HSCMOVCUZWPGDL-OEYYDGDVSA-N 1 0 244.342 2.854 40 10 BFCBRO COc1ccc2c(c1)c[n+]1ccccc1c2C ZINC000001596110 175203437 /nfs/dbraw/zinc/20/34/37/175203437.db2.gz JYDPQGXERXCMEN-UHFFFAOYSA-N 1 0 224.283 2.896 40 10 BFCBRO Cc1cc(OC(F)(F)F)cc(C[NH+](C)C)c1O ZINC000002540350 178208866 /nfs/dbraw/zinc/20/88/66/178208866.db2.gz BLMCSFXRMWCFIT-UHFFFAOYSA-N 1 0 249.232 2.661 40 10 BFCBRO Oc1ccc(O)c(C[NH2+]C2CCCCC2)c1 ZINC000001679782 183276577 /nfs/dbraw/zinc/27/65/77/183276577.db2.gz KJIQTKLDNAYACG-UHFFFAOYSA-N 1 0 221.300 2.520 40 10 BFCBRO C[N@H+]1[C@@H]2CCC[C@H]1CN(/N=N\c1ccccc1)C2 ZINC000008614660 173204866 /nfs/dbraw/zinc/20/48/66/173204866.db2.gz HSCMOVCUZWPGDL-XQEWKFHHSA-N 1 0 244.342 2.854 40 10 BFCBRO