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(c1cccc(O)c1O)N1CCC[C@H](c2[nH+]cc3n2CCCC3)C1 ZINC000282899269 474235964 /nfs/dbraw/zinc/23/59/64/474235964.db2.gz WQVDDRFYJQXPNW-ZDUSSCGKSA-N -1 2 341.411 2.650 10 10 EFCELM CC(=O)N1CC[N@H+](Cc2cc(Br)cc(C)c2O)[C@H](C)C1 ZINC000271827005 474595736 /nfs/dbraw/zinc/59/57/36/474595736.db2.gz OBYNDNABBZQZCH-LLVKDONJSA-N -1 2 341.249 2.516 10 10 EFCELM Oc1c(F)cc(Cl)cc1C[N@H+]1CC[C@@H]([C@@H](O)C(F)(F)F)C1 ZINC000825124739 1278418993 /nfs/dbraw/zinc/41/89/93/1278418993.db2.gz XCOKPFCJYLCUAX-JMCQJSRRSA-N -1 2 327.705 2.930 10 10 EFCELM CCc1ccc(S(=O)(=O)Nc2ccc(O)c(C(=O)[O-])c2)s1 ZINC000049044407 715516859 /nfs/dbraw/zinc/51/68/59/715516859.db2.gz VBRVWKWPLGRCHA-UHFFFAOYSA-N -1 2 327.383 2.515 10 10 EFCELM CN(C)c1noc([C@H]2CCC[N@H+](Cc3cccc(Cl)c3O)C2)n1 ZINC000194938512 240189043 /nfs/dbraw/zinc/18/90/43/240189043.db2.gz FPDRAWMFIROHKC-LBPRGKRZSA-N -1 2 336.823 2.874 10 10 EFCELM CN(C)c1noc([C@@H]2CCC[N@H+](Cc3cccc(Cl)c3O)C2)n1 ZINC000194938492 240186518 /nfs/dbraw/zinc/18/65/18/240186518.db2.gz FPDRAWMFIROHKC-GFCCVEGCSA-N -1 2 336.823 2.874 10 10 EFCELM O=C(c1cccc(O)c1O)N1CCC[C@@H](c2[nH+]cc3n2CCCC3)C1 ZINC000282899256 474236108 /nfs/dbraw/zinc/23/61/08/474236108.db2.gz WQVDDRFYJQXPNW-CYBMUJFWSA-N -1 2 341.411 2.650 10 10 EFCELM COc1c(O)c(C[N@@H+]2CCCC[C@H]2c2ccnn2C)ccc1[N+](=O)[O-] ZINC000281296147 475157868 /nfs/dbraw/zinc/15/78/68/475157868.db2.gz PJBNPBDHOCXROO-AWEZNQCLSA-N -1 2 346.387 2.770 10 10 EFCELM Cc1ccc(NS(=O)(=O)c2cc(F)cc(F)c2[O-])c2n[nH]cc21 ZINC000821168853 1277475470 /nfs/dbraw/zinc/47/54/70/1277475470.db2.gz LYWXHUVABSGQSD-UHFFFAOYSA-N -1 2 339.323 2.656 10 10 EFCELM Cc1ccc([N-]S(=O)(=O)c2cc(F)cc(F)c2O)c2n[nH]cc21 ZINC000821168853 1277475474 /nfs/dbraw/zinc/47/54/74/1277475474.db2.gz LYWXHUVABSGQSD-UHFFFAOYSA-N -1 2 339.323 2.656 10 10 EFCELM O=[N+]([O-])c1cc(NS(=O)(=O)c2ccc(F)cc2Cl)ccc1[O-] ZINC000133745620 713274188 /nfs/dbraw/zinc/27/41/88/713274188.db2.gz MWNFJJBIAXDVKR-UHFFFAOYSA-N -1 2 346.723 2.894 10 10 EFCELM OC[C@@]1(F)C[N@H+](Cc2cc(F)cc(F)c2O)C[C@H]1c1ccccc1 ZINC000894881457 722937443 /nfs/dbraw/zinc/93/74/43/722937443.db2.gz PHPDZLXOOVMZQF-YJBOKZPZSA-N -1 2 337.341 2.970 10 10 EFCELM Oc1c(Cl)cccc1CN1CC[NH+](C[C@H](O)c2ccccc2)CC1 ZINC000180084212 473793737 /nfs/dbraw/zinc/79/37/37/473793737.db2.gz ZUOQSVJWACVMSX-SFHVURJKSA-N -1 2 346.858 2.897 10 10 EFCELM CC[N@@H+]1CC[C@H]2OCCN(Cc3cc(Cl)cc(Cl)c3O)[C@H]2C1 ZINC000293532776 475026195 /nfs/dbraw/zinc/02/61/95/475026195.db2.gz BYWHRKAQQDREFG-LSDHHAIUSA-N -1 2 345.270 2.994 10 10 EFCELM Cc1cc(O)c(C[NH+]2CCN(C(=O)c3cccnc3)CC2)c(Cl)c1 ZINC000840907765 720787723 /nfs/dbraw/zinc/78/77/23/720787723.db2.gz IXONGYUYBQAFOV-UHFFFAOYSA-N -1 2 345.830 2.707 10 10 EFCELM O=c1[nH]ccc2c1C[N@H+](Cc1cccc(Br)c1O)CC2 ZINC000756140137 575691819 /nfs/dbraw/zinc/69/18/19/575691819.db2.gz SSTUEJSKUZXOMP-UHFFFAOYSA-N -1 2 335.201 2.814 10 10 EFCELM CC[C@@H]([NH2+]Cc1nc2c(c(=O)[nH]1)COCC2)c1cccc(Cl)c1O ZINC000866629405 1303718877 /nfs/dbraw/zinc/71/88/77/1303718877.db2.gz OCGKWGSQMMBORD-CYBMUJFWSA-N -1 2 349.818 2.855 10 10 EFCELM CC(=O)c1cc(F)cc(C[N@H+]2CCOc3cc(N)ccc3C2)c1O ZINC000866690990 1303750356 /nfs/dbraw/zinc/75/03/56/1303750356.db2.gz CXIKJYDMFIRVOH-UHFFFAOYSA-N -1 2 330.359 2.711 10 10 EFCELM CC[NH+]1CCN(Cc2cc(Cl)cc(Br)c2O)CC1 ZINC000708135236 1093129811 /nfs/dbraw/zinc/12/98/11/1093129811.db2.gz YKSFLEMLWCNSQN-UHFFFAOYSA-N -1 2 333.657 2.946 10 10 EFCELM Oc1c(Cl)cccc1CN1CC[NH+](C[C@@H](O)c2ccccc2)CC1 ZINC000180084194 473793429 /nfs/dbraw/zinc/79/34/29/473793429.db2.gz ZUOQSVJWACVMSX-GOSISDBHSA-N -1 2 346.858 2.897 10 10 EFCELM COc1c(O)c(C[N@H+]2Cc3c[nH]nc3CC(C)(C)C2)ccc1[N+](=O)[O-] ZINC000828013995 1289668324 /nfs/dbraw/zinc/66/83/24/1289668324.db2.gz QHMAGSDBVVZVJB-UHFFFAOYSA-N -1 2 346.387 2.617 10 10 EFCELM CC[C@H]([NH2+]Cc1nc2c(c(=O)[nH]1)COCC2)c1cccc(Cl)c1O ZINC000866629406 1303718841 /nfs/dbraw/zinc/71/88/41/1303718841.db2.gz OCGKWGSQMMBORD-ZDUSSCGKSA-N -1 2 349.818 2.855 10 10 EFCELM OC[C@]1(F)C[N@H+](Cc2cc(F)cc(F)c2O)C[C@@H]1c1ccccc1 ZINC000894881449 722937426 /nfs/dbraw/zinc/93/74/26/722937426.db2.gz PHPDZLXOOVMZQF-CRAIPNDOSA-N -1 2 337.341 2.970 10 10 EFCELM COC(=O)[C@@H]1[C@H]2CCC[C@@H]2C[N@@H+]1Cc1cc(F)cc(C(C)=O)c1O ZINC000248806894 240295287 /nfs/dbraw/zinc/29/52/87/240295287.db2.gz GYVIZCKLAPHNDM-WPGHFRTFSA-N -1 2 335.375 2.507 10 10 EFCELM O=C1C[N@H+](Cc2c(O)ccc3ccccc32)CCN1CC(F)(F)F ZINC000285099863 474891925 /nfs/dbraw/zinc/89/19/25/474891925.db2.gz LAUWJXJNRRDODF-UHFFFAOYSA-N -1 2 338.329 2.752 10 10 EFCELM CNC(=O)[C@H]1CCCC[N@@H+]1Cc1cc(C)cc(Br)c1O ZINC000781897740 1249551035 /nfs/dbraw/zinc/55/10/35/1249551035.db2.gz SNNMFIIMOOMXEJ-CYBMUJFWSA-N -1 2 341.249 2.564 10 10 EFCELM COC(=O)[C@@H]1[C@H]2CCC[C@H]2C[N@@H+]1Cc1cc(F)cc(C(C)=O)c1O ZINC000248806887 240295920 /nfs/dbraw/zinc/29/59/20/240295920.db2.gz GYVIZCKLAPHNDM-PJODQICGSA-N -1 2 335.375 2.507 10 10 EFCELM O=C([O-])c1cc(NS(=O)(=O)c2c(F)cccc2Cl)ccc1O ZINC000766370083 577140881 /nfs/dbraw/zinc/14/08/81/577140881.db2.gz VBPXHDIOXZIHHM-UHFFFAOYSA-N -1 2 345.735 2.684 10 10 EFCELM CC(=O)N1CC[N@H+](Cc2cc(Br)cc(C)c2O)[C@@H](C)C1 ZINC000271827006 474595668 /nfs/dbraw/zinc/59/56/68/474595668.db2.gz OBYNDNABBZQZCH-NSHDSACASA-N -1 2 341.249 2.516 10 10 EFCELM OC[C@]1(F)C[N@H+](Cc2cc(F)cc(F)c2O)C[C@H]1c1ccccc1 ZINC000894881450 722937347 /nfs/dbraw/zinc/93/73/47/722937347.db2.gz PHPDZLXOOVMZQF-MAUKXSAKSA-N -1 2 337.341 2.970 10 10 EFCELM CCN(CC)C(=O)[C@@H]1CCC[N@H+]1Cc1cc(F)cc(C(C)=O)c1O ZINC000175670928 729516862 /nfs/dbraw/zinc/51/68/62/729516862.db2.gz YRCPFDMXQGKCRS-INIZCTEOSA-N -1 2 336.407 2.567 10 10 EFCELM O=[N+]([O-])c1cc(NS(=O)(=O)c2ccccc2Cl)ccc1[O-] ZINC000133737436 472835764 /nfs/dbraw/zinc/83/57/64/472835764.db2.gz LCWFPYAMCJAFDA-UHFFFAOYSA-N -1 2 328.733 2.755 10 10 EFCELM COc1c(O)c(C[N@@H+]2CCCC[C@@H]2c2ccnn2C)ccc1[N+](=O)[O-] ZINC000281296154 475158809 /nfs/dbraw/zinc/15/88/09/475158809.db2.gz PJBNPBDHOCXROO-CQSZACIVSA-N -1 2 346.387 2.770 10 10 EFCELM Oc1c(F)cc(Cl)cc1C[N@H+]1CC[C@H]([C@@H](O)C(F)(F)F)C1 ZINC000825124740 1278419247 /nfs/dbraw/zinc/41/92/47/1278419247.db2.gz XCOKPFCJYLCUAX-JVXZTZIISA-N -1 2 327.705 2.930 10 10 EFCELM Oc1c(F)cc(Cl)cc1C[N@H+]1CC[C@H]([C@H](O)C(F)(F)F)C1 ZINC000825124742 1278419634 /nfs/dbraw/zinc/41/96/34/1278419634.db2.gz XCOKPFCJYLCUAX-MADCSZMMSA-N -1 2 327.705 2.930 10 10 EFCELM Oc1c(F)cc(Cl)cc1C[N@H+]1CC[C@@H]([C@H](O)C(F)(F)F)C1 ZINC000825124741 1278420008 /nfs/dbraw/zinc/42/00/08/1278420008.db2.gz XCOKPFCJYLCUAX-KRTXAFLBSA-N -1 2 327.705 2.930 10 10 EFCELM COC(=O)[C@@H]1[C@@H]2CCC[C@@H]2C[N@@H+]1Cc1cc(F)cc(C(C)=O)c1O ZINC000248806901 240296319 /nfs/dbraw/zinc/29/63/19/240296319.db2.gz GYVIZCKLAPHNDM-XFJVYGCCSA-N -1 2 335.375 2.507 10 10 EFCELM CCN(CC)C(=O)[C@H]1CCC[N@H+]1Cc1cc(F)cc(C(C)=O)c1O ZINC000175670951 729516726 /nfs/dbraw/zinc/51/67/26/729516726.db2.gz YRCPFDMXQGKCRS-MRXNPFEDSA-N -1 2 336.407 2.567 10 10 EFCELM Cc1cnc(N)c(S(=O)(=O)Nc2cc(Cl)c([O-])c(Cl)c2)c1 ZINC000758161408 575861532 /nfs/dbraw/zinc/86/15/32/575861532.db2.gz FENQBHNFWKREHY-UHFFFAOYSA-N -1 2 348.211 2.785 10 10 EFCELM OC[C@@]1(F)C[N@H+](Cc2cc(F)cc(F)c2O)C[C@@H]1c1ccccc1 ZINC000894881453 722937394 /nfs/dbraw/zinc/93/73/94/722937394.db2.gz PHPDZLXOOVMZQF-QAPCUYQASA-N -1 2 337.341 2.970 10 10 EFCELM