smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC[C@@H](C(=O)O)[C@H](C(=O)[O-])c1ccccc1 ZINC000039187296 169345977 /nfs/dbraw/zinc/34/59/77/169345977.db2.gz PIKMKWFGKRGJMK-GHMZBOCLSA-N -1 2 236.267 2.356 50 0 BEAALM Cc1cc(C)cc(C[C@@H](CC(=O)O)C(=O)[O-])c1 ZINC000005003902 342756277 /nfs/dbraw/zinc/75/62/77/342756277.db2.gz OSVJWRCCUIXRAQ-NSHDSACASA-N -1 2 236.267 2.021 50 0 BEAALM O=C([O-])C(C(=O)O)c1ccc2ccccc2c1 ZINC000013525859 342867257 /nfs/dbraw/zinc/86/72/57/342867257.db2.gz AULFAGGSDXWQEA-UHFFFAOYSA-N -1 2 230.219 2.093 50 0 BEAALM CCC[C@H](C(=O)O)[C@@H](C(=O)[O-])c1ccccc1 ZINC000039187297 384109689 /nfs/dbraw/zinc/10/96/89/384109689.db2.gz PIKMKWFGKRGJMK-QWRGUYRKSA-N -1 2 236.267 2.356 50 0 BEAALM O=C([O-])c1cc(Cl)c(O)c(Cl)c1 ZINC000000156492 358081781 /nfs/dbraw/zinc/08/17/81/358081781.db2.gz AULKDLUOQCUNOK-UHFFFAOYSA-N -1 2 207.012 2.397 50 0 in-vitro BEAALM CCCC[C@@H](CC)CO[P@@](=O)([O-])O ZINC000002010969 342714411 /nfs/dbraw/zinc/71/44/11/342714411.db2.gz LJKDOMVGKKPJBH-MRVPVSSYSA-N -1 2 210.210 2.312 50 0 BEAALM CCCC[C@@H](CC)CO[P@](=O)([O-])O ZINC000002010969 342714412 /nfs/dbraw/zinc/71/44/12/342714412.db2.gz LJKDOMVGKKPJBH-MRVPVSSYSA-N -1 2 210.210 2.312 50 0 BEAALM CCC[C@H](C(=O)O)[C@H](C(=O)[O-])c1ccccc1 ZINC000039187295 384109511 /nfs/dbraw/zinc/10/95/11/384109511.db2.gz PIKMKWFGKRGJMK-WDEREUQCSA-N -1 2 236.267 2.356 50 0 BEAALM O=C([O-])C(C(=O)O)c1cccc2ccccc21 ZINC000001641452 342706870 /nfs/dbraw/zinc/70/68/70/342706870.db2.gz MTWVMHFXOXGTCR-UHFFFAOYSA-N -1 2 230.219 2.093 50 0 BEAALM CCCC[C@H](CC)CO[P@@](=O)([O-])O ZINC000001673631 342708046 /nfs/dbraw/zinc/70/80/46/342708046.db2.gz LJKDOMVGKKPJBH-QMMMGPOBSA-N -1 2 210.210 2.312 50 0 BEAALM CCCC[C@H](CC)CO[P@](=O)([O-])O ZINC000001673631 342708047 /nfs/dbraw/zinc/70/80/47/342708047.db2.gz LJKDOMVGKKPJBH-QMMMGPOBSA-N -1 2 210.210 2.312 50 0 BEAALM O=C([O-])C(Cc1cccc2ccccc21)C(=O)O ZINC000000155619 188272548 /nfs/dbraw/zinc/27/25/48/188272548.db2.gz PPGPMQFIQPVBGY-UHFFFAOYSA-N -1 2 244.246 2.168 50 0 BEAALM CCC[C@](CC(=O)O)(C(=O)[O-])c1ccccc1 ZINC000000129439 363284234 /nfs/dbraw/zinc/28/42/34/363284234.db2.gz AOLREBWZLIOCII-CYBMUJFWSA-N -1 2 236.267 2.284 50 0 BEAALM CCC[C@@H](C(=O)O)[C@@H](C(=O)[O-])c1ccccc1 ZINC000039187298 169346437 /nfs/dbraw/zinc/34/64/37/169346437.db2.gz PIKMKWFGKRGJMK-MNOVXSKESA-N -1 2 236.267 2.356 50 0 BEAALM O=C([O-])C[C@@H](CCCc1ccccc1)C(=O)O ZINC000001706001 383925521 /nfs/dbraw/zinc/92/55/21/383925521.db2.gz ZZJMHFGRUXTWRG-LLVKDONJSA-N -1 2 236.267 2.185 50 0 BEAALM O=[P@@]([O-])(O)Oc1ccc2ccccc2c1 ZINC000002242752 388573020 /nfs/dbraw/zinc/57/30/20/388573020.db2.gz CQTZJAKSNDFPOB-UHFFFAOYSA-N -1 2 224.152 2.311 50 0 in-vitro BEAALM O=[P@]([O-])(O)Oc1ccc2ccccc2c1 ZINC000002242752 388573021 /nfs/dbraw/zinc/57/30/21/388573021.db2.gz CQTZJAKSNDFPOB-UHFFFAOYSA-N -1 2 224.152 2.311 50 0 in-vitro BEAALM O=C([O-])CCCc1cc(F)c(F)c(O)c1F ZINC000091692221 388649975 /nfs/dbraw/zinc/64/99/75/388649975.db2.gz UCXQYZXFLUGSBW-UHFFFAOYSA-N -1 2 234.173 2.217 50 0 BEAALM Cc1cc(C)cc(C[C@H](CC(=O)O)C(=O)[O-])c1 ZINC000005003903 342756368 /nfs/dbraw/zinc/75/63/68/342756368.db2.gz OSVJWRCCUIXRAQ-LLVKDONJSA-N -1 2 236.267 2.021 50 0 BEAALM O=[P@@]([O-])(O)Oc1cccc2ccccc21 ZINC000001841117 383939264 /nfs/dbraw/zinc/93/92/64/383939264.db2.gz YNXICDMQCQPQEW-UHFFFAOYSA-N -1 2 224.152 2.311 50 0 in-vitro BEAALM O=[P@]([O-])(O)Oc1cccc2ccccc21 ZINC000001841117 383939269 /nfs/dbraw/zinc/93/92/69/383939269.db2.gz YNXICDMQCQPQEW-UHFFFAOYSA-N -1 2 224.152 2.311 50 0 in-vitro BEAALM O=[P@@]([O-])(O)Oc1c[nH]c2cc(Cl)ccc12 ZINC000002559008 383976666 /nfs/dbraw/zinc/97/66/66/383976666.db2.gz IFQGEGPISKJALV-UHFFFAOYSA-N -1 2 247.574 2.293 50 0 in-vitro BEAALM O=[P@]([O-])(O)Oc1c[nH]c2cc(Cl)ccc12 ZINC000002559008 383976671 /nfs/dbraw/zinc/97/66/71/383976671.db2.gz IFQGEGPISKJALV-UHFFFAOYSA-N -1 2 247.574 2.293 50 0 in-vitro BEAALM O=C(O)C[C@H](C(=O)[O-])c1ccc2ccccc2c1 ZINC000071773955 384178072 /nfs/dbraw/zinc/17/80/72/384178072.db2.gz DWQYQZVWXZNOEU-LBPRGKRZSA-N -1 2 244.246 2.483 50 0 BEAALM CCC[C@@](CC(=O)O)(C(=O)[O-])c1ccccc1 ZINC000000129440 388801838 /nfs/dbraw/zinc/80/18/38/388801838.db2.gz AOLREBWZLIOCII-ZDUSSCGKSA-N -1 2 236.267 2.284 50 0 BEAALM C[C@@H](c1ccccc1)[C@H](C(=O)[O-])[C@H](C)C(=O)O ZINC000013575643 342867949 /nfs/dbraw/zinc/86/79/49/342867949.db2.gz AOOUEKJMMFRAPN-QXEWZRGKSA-N -1 2 236.267 2.212 50 0 BEAALM CCC(=O)c1c2[nH+]c(C)[nH]c2ccc1O ZINC000022135286 343272067 /nfs/dbraw/zinc/27/20/67/343272067.db2.gz HECJVOGORVMCRI-UHFFFAOYSA-N -1 2 204.229 2.170 50 0 BEAALM O=C(O)C[C@@H](C(=O)[O-])c1ccc2ccccc2c1 ZINC000071773954 384178260 /nfs/dbraw/zinc/17/82/60/384178260.db2.gz DWQYQZVWXZNOEU-GFCCVEGCSA-N -1 2 244.246 2.483 50 0 BEAALM S=C([S-])Nc1ccc2n[nH]cc2c1 ZINC000043277633 183312340 /nfs/dbraw/zinc/31/23/40/183312340.db2.gz GFCFYWGEJQLGNX-UHFFFAOYSA-N -1 2 209.299 2.190 50 0 BEAALM O=C([O-])C1=C(C(=O)O)CC2=C(CCCC2)C1 ZINC000043214623 387274065 /nfs/dbraw/zinc/27/40/65/387274065.db2.gz IEXZHSYCGJDBJA-UHFFFAOYSA-N -1 2 222.240 2.117 50 0 BEAALM C[C@H](C(=O)O)[C@H](C(=O)[O-])[C@H](C)c1ccccc1 ZINC000101124824 410752467 /nfs/dbraw/zinc/75/24/67/410752467.db2.gz AOOUEKJMMFRAPN-WCABBAIRSA-N -1 2 236.267 2.212 50 0 BEAALM CC(C)c1cc(C(=O)[O-])nn1-c1ccccn1 ZINC000011567051 167569704 /nfs/dbraw/zinc/56/97/04/167569704.db2.gz JBMRPCUQTJIHOR-UHFFFAOYSA-N -1 2 231.255 2.089 50 0 BEAALM C[C@@H](c1ccccc1)[C@@H](C(=O)[O-])[C@H](C)C(=O)O ZINC000013575637 342867927 /nfs/dbraw/zinc/86/79/27/342867927.db2.gz AOOUEKJMMFRAPN-ATZCPNFKSA-N -1 2 236.267 2.212 50 0 BEAALM CC[C@@H](C(=O)NC1=[NH+]CCS1)c1ccccc1 ZINC000005476820 346237957 /nfs/dbraw/zinc/23/79/57/346237957.db2.gz DYBQJKFWWGUNIF-LLVKDONJSA-N -1 2 248.351 2.399 50 0 BEAALM S=C([S-])Nc1cccnc1Cl ZINC000095918109 183312086 /nfs/dbraw/zinc/31/20/86/183312086.db2.gz FWOUYWWBKPJGQI-UHFFFAOYSA-N -1 2 204.707 2.362 50 0 BEAALM O=C([O-])C[C@H](CCCc1ccccc1)C(=O)O ZINC000002042874 383947303 /nfs/dbraw/zinc/94/73/03/383947303.db2.gz ZZJMHFGRUXTWRG-NSHDSACASA-N -1 2 236.267 2.185 50 0 BEAALM C[C@H](C(=O)O)[C@@H](C(=O)[O-])[C@H](C)c1ccccc1 ZINC000101124819 176584188 /nfs/dbraw/zinc/58/41/88/176584188.db2.gz AOOUEKJMMFRAPN-YWVKMMECSA-N -1 2 236.267 2.212 50 0 BEAALM