smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(-c2snnc2-c2cc(Cl)c(O)c(Cl)c2O)cc1 ZINC000040972915 205086111 /nfs/dbraw/zinc/08/61/11/205086111.db2.gz MJKIORSQUNNUCG-UHFFFAOYSA-N 0 2 369.229 4.599 1 0 FJAFLN O=C(NCc1ccc(Cl)c(Cl)c1)c1cc(Cl)cc(Cl)c1O ZINC000029560741 204902585 /nfs/dbraw/zinc/90/25/85/204902585.db2.gz SSLVQRZWPRNPNR-UHFFFAOYSA-N 0 2 365.043 4.936 1 0 FJAFLN O=c1ccc(Br)c2oc(-c3ccccc3Cl)cc(O)c1-2 ZINC000008680124 204338887 /nfs/dbraw/zinc/33/88/87/204338887.db2.gz GLBBHNYUEXCYJF-UHFFFAOYSA-N 0 2 351.583 4.582 3 0 aggregator FJAFLN O=c1c2c([nH]n1-c1ccc(Br)cc1)-c1ccccc1SC2 ZINC000101495280 205963385 /nfs/dbraw/zinc/96/33/85/205963385.db2.gz WTVOULXUKRYLBX-UHFFFAOYSA-N 0 2 359.248 4.613 1 0 FJAFLN Cc1ccc(COc2c(O)c3c(=O)cc(O)cc-3oc2-c2ccccc2)cc1 ZINC000064528233 205299208 /nfs/dbraw/zinc/29/92/08/205299208.db2.gz PYQHMCWQQCDAHX-UHFFFAOYSA-N 0 2 374.392 4.759 1 0 FJAFLN Cc1ccc(COc2c(=O)c3c(O)cc(O)cc3oc2-c2ccccc2)cc1 ZINC000064528233 205299211 /nfs/dbraw/zinc/29/92/11/205299211.db2.gz PYQHMCWQQCDAHX-UHFFFAOYSA-N 0 2 374.392 4.759 1 0 FJAFLN Cc1ccccc1COc1cc(=O)c2c(O)c(O)c(-c3ccccc3)oc-2c1 ZINC000064540827 205300288 /nfs/dbraw/zinc/30/02/88/205300288.db2.gz PGXOLPWVMKRFDJ-UHFFFAOYSA-N 0 2 374.392 4.759 1 0 FJAFLN CCCC(=O)c1c[nH+]c2c(CC(=O)[O-])cccc2c1Nc1ccccc1C ZINC000013742225 211055121 /nfs/dbraw/zinc/05/51/21/211055121.db2.gz CTKKBGYUHUPAIJ-UHFFFAOYSA-N 0 2 362.429 4.897 1 0 FJAFLN CCCC(=O)c1c(O)c(CC=C(C)C)c(O)c2c(CCC)cc(=O)oc12 ZINC000014586076 571712916 /nfs/dbraw/zinc/71/29/16/571712916.db2.gz KXLBWJRELYDBOS-UHFFFAOYSA-N 0 2 358.434 4.648 1 0 endogenous,in-man FJAFLN O=C(c1ccc2ccccc2c1)[C@@H]1Cc2c(ccc3ccccc32)OC1=O ZINC000072172345 221448478 /nfs/dbraw/zinc/44/84/78/221448478.db2.gz WRGFHIJZUFKVSJ-NRFANRHFSA-N 0 2 352.389 4.954 1 0 FJAFLN O=C1Oc2ccc3ccccc3c2CC1=C(O)c1ccc2ccccc2c1 ZINC000072172345 221448481 /nfs/dbraw/zinc/44/84/81/221448481.db2.gz WRGFHIJZUFKVSJ-NRFANRHFSA-N 0 2 352.389 4.954 1 0 FJAFLN O=C(O)c1cn(Cc2ccc(-c3ccccc3)cc2F)c2ccccc2c1=O ZINC000045394251 208334765 /nfs/dbraw/zinc/33/47/65/208334765.db2.gz JJYUXQZTBMWZGX-UHFFFAOYSA-N 0 2 373.383 4.554 1 0 FJAFLN O=c1c2ncc(Cl)cc2[nH]c(O)c1-c1cccc(Oc2ccccc2)c1 ZINC000000591629 219304459 /nfs/dbraw/zinc/30/44/59/219304459.db2.gz UGPKILZIIJMWGQ-UHFFFAOYSA-N 0 2 364.788 4.741 1 0 FJAFLN CCCCOc1ccc(-n2c(=O)c(CCCC)c(O)c3cccnc32)cc1 ZINC000100814663 222254038 /nfs/dbraw/zinc/25/40/38/222254038.db2.gz YGCONDOHLJOSMC-UHFFFAOYSA-N 0 2 366.461 4.613 1 0 FJAFLN O=c1c(-c2ccsc2)cnc2c(-c3cccc(C(F)(F)F)c3)c[nH]n21 ZINC000100932580 209218579 /nfs/dbraw/zinc/21/85/79/209218579.db2.gz PEJYYKCLGNUTMG-UHFFFAOYSA-N 0 2 361.348 4.849 1 0 FJAFLN CCCCc1ccc(-n2c(=O)c(CCCC)c(O)c3cccnc32)cc1 ZINC000100820124 222254301 /nfs/dbraw/zinc/25/43/01/222254301.db2.gz AEXPPAQJCCGHOC-UHFFFAOYSA-N 0 2 350.462 4.777 1 0 FJAFLN Cc1cccnc1-c1ccc2c(c1)[nH]n(-c1ccc(C(F)(F)F)cc1)c2=O ZINC000136486588 209374962 /nfs/dbraw/zinc/37/49/62/209374962.db2.gz NDCDEIBRKPCRDY-UHFFFAOYSA-N 0 2 369.346 4.708 1 0 FJAFLN CCCc1cc(=O)oc2c(C(=O)[C@@H](C)CC)c(O)c(CC=C(C)C)c(O)c12 ZINC000013393275 220066584 /nfs/dbraw/zinc/06/65/84/220066584.db2.gz FSOGIJPGPZWNGO-ZDUSSCGKSA-N 0 2 372.461 4.894 1 0 endogenous,in-man FJAFLN COc1ccc(-c2ccc(-c3cc(=O)c4ccc(O)cc4o3)s2)cc1 ZINC000096914986 222138728 /nfs/dbraw/zinc/13/87/28/222138728.db2.gz OXOWGPLWTXGEHY-UHFFFAOYSA-N 0 2 350.395 4.903 1 0 FJAFLN O=c1c2ccc(O)cc2oc(SCc2ccncc2)c1-c1ccccc1 ZINC000013581384 220076578 /nfs/dbraw/zinc/07/65/78/220076578.db2.gz YGXSOGQPINBRFJ-UHFFFAOYSA-N 0 2 361.422 4.853 1 0 FJAFLN CC[C@@H](C)[C@H]1O[C@@H](c2c(O)c(-c3ccccc3)cn(O)c2=O)[C@H](C)C[C@@H]1C ZINC000096900986 209160552 /nfs/dbraw/zinc/16/05/52/209160552.db2.gz KMGDCJDRYJVZCA-JQGYYDNOSA-N 0 2 371.477 4.607 1 0 FJAFLN