smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc(N(C)C(=O)c2ccc(Cl)c(Cl)c2O)c1 ZINC000179520999 333025306 /nfs/dbraw/zinc/02/53/06/333025306.db2.gz BRIHUEOPSVFMHX-UHFFFAOYSA-N 0 2 310.180 4.284 10 0 DIAELN CC(C)=CCc1c(O)c2c(O)ccoc-2c(CC=C(C)C)c1=O ZINC000013482330 563909745 /nfs/dbraw/zinc/90/97/45/563909745.db2.gz DNZGQFQVMYCNOP-UHFFFAOYSA-N 0 2 314.381 4.222 10 0 biogenic DIAELN O=c1c(-c2csc(-c3ccccc3)n2)coc2cc(O)ccc21 ZINC000005731535 181278575 /nfs/dbraw/zinc/27/85/75/181278575.db2.gz MNGXFXVIFLIIQG-UHFFFAOYSA-N 0 2 321.357 4.289 10 0 DIAELN CC(C)Cc1[nH+]c2cc(Cl)c(Cl)cc2n1CCC(=O)[O-] ZINC000057805057 184054685 /nfs/dbraw/zinc/05/46/85/184054685.db2.gz DFLGNUQOKXEFFD-UHFFFAOYSA-N 0 2 315.200 4.016 10 0 DIAELN C[C@H](C1CC1)N(C(=O)c1ccc(Cl)c(Cl)c1O)C1CC1 ZINC000179414563 333025165 /nfs/dbraw/zinc/02/51/65/333025165.db2.gz VEVLOGZUEFUFLH-MRVPVSSYSA-N 0 2 314.212 4.102 10 0 DIAELN C[C@@H](C1CC1)N(C(=O)c1ccc(Cl)c(Cl)c1O)C1CC1 ZINC000179414549 333025176 /nfs/dbraw/zinc/02/51/76/333025176.db2.gz VEVLOGZUEFUFLH-QMMMGPOBSA-N 0 2 314.212 4.102 10 0 DIAELN CN(C(=O)c1ccc(Cl)c(Cl)c1O)C1CCCCC1 ZINC000106453670 337818929 /nfs/dbraw/zinc/81/89/29/337818929.db2.gz VOLBPXLUYKOOGS-UHFFFAOYSA-N 0 2 302.201 4.104 10 0 DIAELN CCc1oc2cc(O)c(C)cc2c(=O)c1Oc1ccc(F)cc1 ZINC000048533769 563924054 /nfs/dbraw/zinc/92/40/54/563924054.db2.gz TVNSCEVAGLFHGK-UHFFFAOYSA-N 0 2 314.312 4.301 10 0 DIAELN O=c1cc(-c2ccc(Cl)c(Cl)c2)oc2cc(O)cc(O)c12 ZINC000090711739 185310972 /nfs/dbraw/zinc/31/09/72/185310972.db2.gz NWKCKGDNVREMFQ-UHFFFAOYSA-N 0 2 323.131 4.178 10 0 DIAELN CC(C)=CCc1c(O)cc2oc(-c3ccccc3)cc(O)c-2c1=O ZINC000000967770 560180101 /nfs/dbraw/zinc/18/01/01/560180101.db2.gz SIXNWJHCSFYZBN-UHFFFAOYSA-N 0 2 322.360 4.380 10 0 in-vitro DIAELN CC(C)=CCc1c(=O)cc2oc(-c3ccccc3)cc(O)c-2c1O ZINC000000967770 560180102 /nfs/dbraw/zinc/18/01/02/560180102.db2.gz SIXNWJHCSFYZBN-UHFFFAOYSA-N 0 2 322.360 4.380 10 0 in-vitro DIAELN CN(C(=O)c1ccc(Cl)c(Cl)c1O)c1ccc(F)cc1 ZINC000179449625 333025188 /nfs/dbraw/zinc/02/51/88/333025188.db2.gz NHQBFFBXSRRDHH-UHFFFAOYSA-N 0 2 314.143 4.115 10 0 DIAELN CCN(C(=O)c1ccc(Cl)c(Cl)c1O)c1ccccc1 ZINC000179399357 333025358 /nfs/dbraw/zinc/02/53/58/333025358.db2.gz OROUVEWZHSBOGG-UHFFFAOYSA-N 0 2 310.180 4.366 10 0 DIAELN O=C(c1ccccc1)c1c[nH]c2cc(C(F)(F)F)ccc2c1=O ZINC000085346369 526798070 /nfs/dbraw/zinc/79/80/70/526798070.db2.gz DRMAWIJEUPRRBE-UHFFFAOYSA-N 0 2 317.266 4.190 10 0 DIAELN C[C@H](Nc1cccc2n[nH]cc21)c1ccc(Br)cc1 ZINC000037783856 182925401 /nfs/dbraw/zinc/92/54/01/182925401.db2.gz HGTUVSYDTUTFMQ-JTQLQIEISA-N 0 2 316.202 4.499 10 0 DIAELN C[C@H](Nc1cccc2[nH]ncc21)c1ccc(Br)cc1 ZINC000037783856 182925403 /nfs/dbraw/zinc/92/54/03/182925403.db2.gz HGTUVSYDTUTFMQ-JTQLQIEISA-N 0 2 316.202 4.499 10 0 DIAELN FC(F)Oc1c(Cl)cc(NC[C@H]2CCOC2)cc1Cl ZINC000037777756 182925367 /nfs/dbraw/zinc/92/53/67/182925367.db2.gz RXNTZSRKURLTGP-SSDOTTSWSA-N 0 2 312.143 4.043 10 0 DIAELN O=C(c1ccccc1)c1c[nH]c2c(Cl)cc(Cl)cc2c1=O ZINC000085346363 526798934 /nfs/dbraw/zinc/79/89/34/526798934.db2.gz SXNJDZXBSGDPCV-UHFFFAOYSA-N 0 2 318.159 4.478 10 0 DIAELN CC1(C)CCc2cc(-c3coc4cc(O)ccc4c3=O)ccc2O1 ZINC000102455700 563659842 /nfs/dbraw/zinc/65/98/42/563659842.db2.gz XYQGRDVFZGPOQG-UHFFFAOYSA-N 0 2 322.360 4.269 10 0 biogenic DIAELN CC(C)(Cc1ccc2cc(Br)cnc2c1)OC(=O)O ZINC000584601137 337370845 /nfs/dbraw/zinc/37/08/45/337370845.db2.gz QQPWKICKHZIPGK-UHFFFAOYSA-N 0 2 324.174 4.013 10 0 DIAELN CCCCc1[nH+]c2cc(Cl)c(Cl)cc2n1CCC(=O)[O-] ZINC000057804897 184054992 /nfs/dbraw/zinc/05/49/92/184054992.db2.gz WCKSNZYWTYPHFA-UHFFFAOYSA-N 0 2 315.200 4.160 10 0 DIAELN C[C@@H]1CCC[C@H](C)N1C(=O)c1ccc(Cl)c(Cl)c1O ZINC000179541233 333152393 /nfs/dbraw/zinc/15/23/93/333152393.db2.gz BZNPDXGMYXNWFS-DTORHVGOSA-N 0 2 302.201 4.102 10 0 DIAELN C[C@H](c1ccco1)N(C)C(=O)c1ccc(Cl)c(Cl)c1O ZINC000106905090 337823851 /nfs/dbraw/zinc/82/38/51/337823851.db2.gz JIWJIKGPERDXBF-MRVPVSSYSA-N 0 2 314.168 4.125 10 0 DIAELN O=C(c1ccc(Cl)c(Cl)c1O)N1CCC[C@@H]1C1CCC1 ZINC000106917093 337824908 /nfs/dbraw/zinc/82/49/08/337824908.db2.gz OCRVVUAWNVMVSI-GFCCVEGCSA-N 0 2 314.212 4.104 10 0 DIAELN O=C1CC(c2ccc(F)cc2)=NN1c1cc(Cl)cc(Cl)c1 ZINC000584660566 337378296 /nfs/dbraw/zinc/37/82/96/337378296.db2.gz JSHMNPZVCZQSBC-UHFFFAOYSA-N 0 2 323.154 4.274 10 0 DIAELN CC(C)Cn1c2ccc(C(=O)[O-])cc2[nH+]c1C1CCCCC1 ZINC000040417644 183063768 /nfs/dbraw/zinc/06/37/68/183063768.db2.gz QGRAZCASAVOAKJ-UHFFFAOYSA-N 0 2 300.402 4.438 10 0 DIAELN CC(C)=CCc1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000005854437 181289770 /nfs/dbraw/zinc/28/97/70/181289770.db2.gz WVBTWALEDCJRKA-UHFFFAOYSA-N 0 2 322.360 4.380 10 0 in-vitro DIAELN CC(C)=CCc1c(=O)cc(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000005854437 181289771 /nfs/dbraw/zinc/28/97/71/181289771.db2.gz WVBTWALEDCJRKA-UHFFFAOYSA-N 0 2 322.360 4.380 10 0 in-vitro DIAELN O=C([O-])c1ccc2c(c1)[nH+]c(C1CCCCC1)n2Cc1ccco1 ZINC000040409748 183062903 /nfs/dbraw/zinc/06/29/03/183062903.db2.gz RUKZGCZXHXNENE-UHFFFAOYSA-N 0 2 324.380 4.424 10 0 DIAELN C[C@H]1CCC[C@H](C)N1C(=O)c1ccc(Cl)c(Cl)c1O ZINC000179541240 333025494 /nfs/dbraw/zinc/02/54/94/333025494.db2.gz BZNPDXGMYXNWFS-IUCAKERBSA-N 0 2 302.201 4.102 10 0 DIAELN CC(C)N(C(=O)c1ccc(Cl)c(Cl)c1O)C1CCCC1 ZINC000179541750 333025585 /nfs/dbraw/zinc/02/55/85/333025585.db2.gz HUAGODPHZCENIT-UHFFFAOYSA-N 0 2 316.228 4.492 10 0 DIAELN CC(C)c1ccc(O[C@H](C)C(=O)Nc2ccccc2F)cc1 ZINC000005476479 181247917 /nfs/dbraw/zinc/24/79/17/181247917.db2.gz OPUNTAAIVNDHER-CYBMUJFWSA-N 0 2 301.361 4.355 10 0 DIAELN CC(C)c1ccc(O[C@@H](C)C(=O)Nc2ccccc2F)cc1 ZINC000005476478 181247991 /nfs/dbraw/zinc/24/79/91/181247991.db2.gz OPUNTAAIVNDHER-ZDUSSCGKSA-N 0 2 301.361 4.355 10 0 DIAELN C[C@@H]1CCC[C@@H](C)N1C(=O)c1ccc(Cl)c(Cl)c1O ZINC000179541254 333025590 /nfs/dbraw/zinc/02/55/90/333025590.db2.gz BZNPDXGMYXNWFS-RKDXNWHRSA-N 0 2 302.201 4.102 10 0 DIAELN