smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC(CC)CO[C@H](C)C1=CC=C[CH]1 ZINC001204938704 761872926 /nfs/dbraw/zinc/87/29/26/761872926.db2.gz IVNCFLRAJFYAHR-LLVKDONJSA-N -1 0 193.310 3.528 20 0 AHADRM CCC(CC)CO[C@@H](C)C1=CC=C[CH]1 ZINC001204938711 761873736 /nfs/dbraw/zinc/87/37/36/761873736.db2.gz IVNCFLRAJFYAHR-NSHDSACASA-N -1 0 193.310 3.528 20 0 AHADRM CC(C)CCCO[C@H](C)C1=CC=C[CH]1 ZINC001205969574 762030572 /nfs/dbraw/zinc/03/05/72/762030572.db2.gz BCDBKXCFFDHKNO-GFCCVEGCSA-N -1 0 193.310 3.528 20 0 AHADRM CC(C)CCCO[C@@H](C)C1=CC=C[CH]1 ZINC001205969578 762028061 /nfs/dbraw/zinc/02/80/61/762028061.db2.gz BCDBKXCFFDHKNO-LBPRGKRZSA-N -1 0 193.310 3.528 20 0 AHADRM CCCC=CNc1ccccc1[S-] ZINC001210059719 762332285 /nfs/dbraw/zinc/33/22/85/762332285.db2.gz DJGMEDXMYRHTEE-RMKNXTFCSA-N -1 0 193.315 3.701 20 0 AHADRM CCCC=CNc1ccc([S-])cc1 ZINC001210060562 762332583 /nfs/dbraw/zinc/33/25/83/762332583.db2.gz SPTVRCXRPHHKTJ-RUDMXATFSA-N -1 0 193.315 3.701 20 0 AHADRM CCCCCCO[C@H](C)C1=CC=C[CH]1 ZINC001224669224 764239259 /nfs/dbraw/zinc/23/92/59/764239259.db2.gz BCOYYEUDFUHQJJ-GFCCVEGCSA-N -1 0 193.310 3.672 20 0 AHADRM CCCCCCO[C@@H](C)C1=CC=C[CH]1 ZINC001224669225 764241251 /nfs/dbraw/zinc/24/12/51/764241251.db2.gz BCOYYEUDFUHQJJ-LBPRGKRZSA-N -1 0 193.310 3.672 20 0 AHADRM C[C@@H](OCCC(C)(C)C)C1=CC=C[CH]1 ZINC001224725935 764252903 /nfs/dbraw/zinc/25/29/03/764252903.db2.gz XRBXEHPAFAYZRJ-LLVKDONJSA-N -1 0 193.310 3.528 20 0 AHADRM C[C@H](OCCC(C)(C)C)C1=CC=C[CH]1 ZINC001224725937 764253076 /nfs/dbraw/zinc/25/30/76/764253076.db2.gz XRBXEHPAFAYZRJ-NSHDSACASA-N -1 0 193.310 3.528 20 0 AHADRM CCC[C@@H](C)Oc1ccccc1[S-] ZINC001225585138 764319436 /nfs/dbraw/zinc/31/94/36/764319436.db2.gz WKJIQGQPKPRTNA-SECBINFHSA-N -1 0 196.315 3.543 20 0 AHADRM CCC[C@H](C)Oc1ccccc1[S-] ZINC001225585139 764318476 /nfs/dbraw/zinc/31/84/76/764318476.db2.gz WKJIQGQPKPRTNA-VIFPVBQESA-N -1 0 196.315 3.543 20 0 AHADRM CCC(CC)Oc1ccccc1[S-] ZINC001225585513 764317330 /nfs/dbraw/zinc/31/73/30/764317330.db2.gz YBTLKMROBDFKMF-UHFFFAOYSA-N -1 0 196.315 3.543 20 0 AHADRM CCC[C@H](C)Oc1cccc([S-])c1 ZINC001226014346 764338252 /nfs/dbraw/zinc/33/82/52/764338252.db2.gz SHDVMGUUMCZZQZ-VIFPVBQESA-N -1 0 196.315 3.543 20 0 AHADRM CCC[C@@H](C)Oc1cccc([S-])c1 ZINC001226016333 764339235 /nfs/dbraw/zinc/33/92/35/764339235.db2.gz SHDVMGUUMCZZQZ-SECBINFHSA-N -1 0 196.315 3.543 20 0 AHADRM CCC(CC)Oc1cccc([S-])c1 ZINC001226017365 764339163 /nfs/dbraw/zinc/33/91/63/764339163.db2.gz YOAPBNIHUJBYRX-UHFFFAOYSA-N -1 0 196.315 3.543 20 0 AHADRM [S-]c1cccc(-c2ccsc2)c1 ZINC001239510357 764804880 /nfs/dbraw/zinc/80/48/80/764804880.db2.gz LUKRLXBJFJPDNH-UHFFFAOYSA-N -1 0 192.308 3.704 20 0 AHADRM [S-]c1ccccc1-c1ccsc1 ZINC001239510400 764804771 /nfs/dbraw/zinc/80/47/71/764804771.db2.gz MKOMPPJPAWELER-UHFFFAOYSA-N -1 0 192.308 3.704 20 0 AHADRM [S-]c1ccc(C2=CCCC2)cc1 ZINC001239786377 764828284 /nfs/dbraw/zinc/82/82/84/764828284.db2.gz JRXUTJDRVAQNEB-UHFFFAOYSA-N -1 0 176.284 3.543 20 0 AHADRM [S-]c1cccc(C2=CCCC2)c1 ZINC001239787348 764828634 /nfs/dbraw/zinc/82/86/34/764828634.db2.gz ZPJSFLJKXMDVOP-UHFFFAOYSA-N -1 0 176.284 3.543 20 0 AHADRM Fc1cc([S-])ccc1C1=CCCC1 ZINC001239788462 764831485 /nfs/dbraw/zinc/83/14/85/764831485.db2.gz DILBEZPXTHRPRW-UHFFFAOYSA-N -1 0 194.274 3.682 20 0 AHADRM Fc1ccc([S-])c(C2=CCCC2)c1 ZINC001239788569 764832825 /nfs/dbraw/zinc/83/28/25/764832825.db2.gz FNAYWTZERBUYFW-UHFFFAOYSA-N -1 0 194.274 3.682 20 0 AHADRM Fc1cc(C2=CCCC2)ccc1[S-] ZINC001239789235 764831573 /nfs/dbraw/zinc/83/15/73/764831573.db2.gz POMBUEMBKZCLRF-UHFFFAOYSA-N -1 0 194.274 3.682 20 0 AHADRM CC(C)=Cc1ccc([S-])cc1F ZINC001240636068 764872607 /nfs/dbraw/zinc/87/26/07/764872607.db2.gz XBAULZUSRGQJQW-UHFFFAOYSA-N -1 0 182.263 3.538 20 0 AHADRM CC(C)=Cc1ccc([S-])c(F)c1 ZINC001240639844 764874905 /nfs/dbraw/zinc/87/49/05/764874905.db2.gz QNCVGEZWYNMBME-UHFFFAOYSA-N -1 0 182.263 3.538 20 0 AHADRM CC(C)=Cc1cc(F)ccc1[S-] ZINC001240640169 764875096 /nfs/dbraw/zinc/87/50/96/764875096.db2.gz UXRXHPPWUKSCOG-UHFFFAOYSA-N -1 0 182.263 3.538 20 0 AHADRM CC(C)=Cc1ccc([S-])c(C)c1F ZINC001240640985 764876323 /nfs/dbraw/zinc/87/63/23/764876323.db2.gz YVRGSKLFWFANRA-UHFFFAOYSA-N -1 0 196.290 3.846 20 0 AHADRM [S-]c1cccc(C2=CCCCC2)c1 ZINC001241716259 764989250 /nfs/dbraw/zinc/98/92/50/764989250.db2.gz FDMFBRWUWQLKGK-UHFFFAOYSA-N -1 0 190.311 3.933 20 0 AHADRM [S-]c1ccccc1C1=CCCCC1 ZINC001241716943 764992085 /nfs/dbraw/zinc/99/20/85/764992085.db2.gz NRHRLBYMTQWGKX-UHFFFAOYSA-N -1 0 190.311 3.933 20 0 AHADRM CCC/C=C/c1ccccc1[S-] ZINC001242254979 765025505 /nfs/dbraw/zinc/02/55/05/765025505.db2.gz NAHOJXLICLSDFC-QPJJXVBHSA-N -1 0 178.300 3.789 20 0 AHADRM CCC/C=C/c1cccc([S-])c1 ZINC001242255029 765027877 /nfs/dbraw/zinc/02/78/77/765027877.db2.gz PGJLNWGJEAHGQQ-GQCTYLIASA-N -1 0 178.300 3.789 20 0 AHADRM C/C=C(\C)c1ccc([S-])cc1F ZINC001242757624 765042591 /nfs/dbraw/zinc/04/25/91/765042591.db2.gz HTXBQMXQBJZYDU-XVNBXDOJSA-N -1 0 182.263 3.538 20 0 AHADRM C/C=C(\C)c1cc(F)ccc1[S-] ZINC001242759751 765052152 /nfs/dbraw/zinc/05/21/52/765052152.db2.gz DSRPFFXFEAMXOX-XVNBXDOJSA-N -1 0 182.263 3.538 20 0 AHADRM C/C=C(\C)c1ccc([S-])c(F)c1 ZINC001242760047 765053052 /nfs/dbraw/zinc/05/30/52/765053052.db2.gz JGLYHEQSKBNUBE-XVNBXDOJSA-N -1 0 182.263 3.538 20 0 AHADRM C/C=C(\C)c1ccc([S-])c(C)c1F ZINC001242760845 765054702 /nfs/dbraw/zinc/05/47/02/765054702.db2.gz YNYNVMSDVKVECS-QPJJXVBHSA-N -1 0 196.290 3.846 20 0 AHADRM Cc1occc1-c1ccc([S-])cc1 ZINC001243061060 765063638 /nfs/dbraw/zinc/06/36/38/765063638.db2.gz DDELVRGZXVJIBJ-UHFFFAOYSA-N -1 0 190.267 3.544 20 0 AHADRM Cc1occc1-c1cccc([S-])c1 ZINC001243061250 765065419 /nfs/dbraw/zinc/06/54/19/765065419.db2.gz GONSBXRKUNFSRS-UHFFFAOYSA-N -1 0 190.267 3.544 20 0 AHADRM Cc1occc1-c1ccccc1[S-] ZINC001243062829 765064379 /nfs/dbraw/zinc/06/43/79/765064379.db2.gz ZBIMZBUYDXBLDU-UHFFFAOYSA-N -1 0 190.267 3.544 20 0 AHADRM CC(C)(C)Cc1cccc([S-])c1 ZINC001249926706 765375594 /nfs/dbraw/zinc/37/55/94/765375594.db2.gz BQCVTGLNAAZEFQ-UHFFFAOYSA-N -1 0 180.316 3.564 20 0 AHADRM