smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(O)c(Sc2c(O)cc(C)c(Cl)c2C)c(C)c1Cl ZINC000001700228 563404633 /nfs/dbraw/zinc/40/46/33/563404633.db2.gz KUXLZVPJUMXGIS-UHFFFAOYSA-N 0 2 343.275 5.789 40 0 EKABLN Sc1ccccc1-n1c(-c2ccccc2)ccc1-c1ccccc1 ZINC000002022451 563417987 /nfs/dbraw/zinc/41/79/87/563417987.db2.gz QVSUAHZNAOEGJL-UHFFFAOYSA-N 0 2 327.452 6.100 40 0 EKABLN CCCC(C(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)=C(O)c1ccccc1 ZINC000003846415 563489083 /nfs/dbraw/zinc/48/90/83/563489083.db2.gz GTJWLICNGQSVJA-VBSBHUPXSA-N 0 2 344.495 5.290 40 0 EKABLN CCC[C@@H](C(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)C(=O)c1ccccc1 ZINC000003846415 563489080 /nfs/dbraw/zinc/48/90/80/563489080.db2.gz GTJWLICNGQSVJA-VBSBHUPXSA-N 0 2 344.495 5.290 40 0 EKABLN CCCC(C(=O)O[C@H]1C[C@H](C)CC[C@@H]1C(C)C)=C(O)c1ccccc1 ZINC000003846416 563489009 /nfs/dbraw/zinc/48/90/09/563489009.db2.gz GTJWLICNGQSVJA-LMCOJAPRSA-N 0 2 344.495 5.290 40 0 EKABLN CCC[C@H](C(=O)O[C@H]1C[C@H](C)CC[C@@H]1C(C)C)C(=O)c1ccccc1 ZINC000003846416 563489006 /nfs/dbraw/zinc/48/90/06/563489006.db2.gz GTJWLICNGQSVJA-LMCOJAPRSA-N 0 2 344.495 5.290 40 0 EKABLN CCCC(C(=O)O[C@H]1C[C@H](C)CC[C@@H]1C(C)C)=C(O)c1ccccc1 ZINC000003846417 563489065 /nfs/dbraw/zinc/48/90/65/563489065.db2.gz GTJWLICNGQSVJA-AFYVEPGGSA-N 0 2 344.495 5.290 40 0 EKABLN CCC[C@@H](C(=O)O[C@H]1C[C@H](C)CC[C@@H]1C(C)C)C(=O)c1ccccc1 ZINC000003846417 563489064 /nfs/dbraw/zinc/48/90/64/563489064.db2.gz GTJWLICNGQSVJA-AFYVEPGGSA-N 0 2 344.495 5.290 40 0 EKABLN O=C(C=C(O)c1ccccc1)C[C@@H](Nc1ccccc1)c1ccccc1 ZINC000004830553 210290610 /nfs/dbraw/zinc/29/06/10/210290610.db2.gz AXZQDTZWPCEZSU-JOCHJYFZSA-N 0 2 343.426 5.072 40 0 EKABLN Cc1c(OCc2cccc3ccccc32)ccc2c(O)cc(=S)oc12 ZINC000006483626 563569139 /nfs/dbraw/zinc/56/91/39/563569139.db2.gz RURMMJAERAITHY-UHFFFAOYSA-N 0 2 348.423 5.909 40 0 EKABLN Cc1cc(NC(=S)SCc2ccc(Cl)cc2)ccc1F ZINC000006484572 563569156 /nfs/dbraw/zinc/56/91/56/563569156.db2.gz JLWCTFDAFHZWCV-UHFFFAOYSA-N 0 2 325.861 5.418 40 0 EKABLN Cc1ccc(NC(=S)SCc2ccc(Cl)cc2)cc1Cl ZINC000006488188 563569595 /nfs/dbraw/zinc/56/95/95/563569595.db2.gz GBTZJNFWUTVLQG-UHFFFAOYSA-N 0 2 342.316 5.932 40 0 EKABLN COc1ccc(CSC(=S)Nc2ccc(C)c(Cl)c2)cc1 ZINC000006488190 563569631 /nfs/dbraw/zinc/56/96/31/563569631.db2.gz COYHDZBLPVQRMA-UHFFFAOYSA-N 0 2 337.897 5.287 40 0 EKABLN Fc1ccc(NC(=S)SCc2ccc(Cl)c(Cl)c2)cc1 ZINC000006512116 563570863 /nfs/dbraw/zinc/57/08/63/563570863.db2.gz PORDMKUNOZYFEQ-UHFFFAOYSA-N 0 2 346.279 5.763 40 0 EKABLN S=C(Nc1cc(Cl)cc(Cl)c1)SCc1ccccc1 ZINC000006575154 563573186 /nfs/dbraw/zinc/57/31/86/563573186.db2.gz NKJREIVPIUWPBQ-UHFFFAOYSA-N 0 2 328.289 5.624 40 0 EKABLN FC(F)(F)c1ccccc1NC(=S)SCc1ccccc1 ZINC000006575162 563573210 /nfs/dbraw/zinc/57/32/10/563573210.db2.gz WSEKLXFRVLAIFR-UHFFFAOYSA-N 0 2 327.396 5.336 40 0 EKABLN O=C(C=C(O)c1ccccc1)C[C@H](Nc1ccccc1)c1ccccc1 ZINC000008627754 563633673 /nfs/dbraw/zinc/63/36/73/563633673.db2.gz AXZQDTZWPCEZSU-QFIPXVFZSA-N 0 2 343.426 5.072 40 0 EKABLN Cc1ccc2[nH+]c(C(=O)[O-])cc(Nc3cccc(C(F)(F)F)c3)c2c1 ZINC000021657771 212237480 /nfs/dbraw/zinc/23/74/80/212237480.db2.gz PXGYLHZYKARZSM-UHFFFAOYSA-N 0 2 346.308 5.004 40 0 EKABLN CCCCc1ccc2nc(Nc3nc4ccccc4s3)sc2c1 ZINC000057352458 564091560 /nfs/dbraw/zinc/09/15/60/564091560.db2.gz QBUUYICVVPQZFJ-UHFFFAOYSA-N 0 2 339.489 5.992 40 0 EKABLN CCOc1ccc2nc(Nc3nc4ccccc4s3)sc2c1 ZINC000057352465 201138764 /nfs/dbraw/zinc/13/87/64/201138764.db2.gz ILFVIZAOVFFHLF-UHFFFAOYSA-N 0 2 327.434 5.048 40 0 EKABLN Cc1cc(Nc2ccc(C(=O)[O-])cc2)c2c(Cl)cc(Cl)cc2[nH+]1 ZINC000078401704 563970528 /nfs/dbraw/zinc/97/05/28/563970528.db2.gz RIEBYTUPKVBNEY-UHFFFAOYSA-N 0 2 347.201 5.292 40 0 EKABLN Cc1cc(Nc2cccc(C(=O)[O-])c2)c2c(Cl)cc(Cl)cc2[nH+]1 ZINC000078401707 563970518 /nfs/dbraw/zinc/97/05/18/563970518.db2.gz KFVXXFHTLDQTPN-UHFFFAOYSA-N 0 2 347.201 5.292 40 0 EKABLN Cc1cc(Nc2ccccc2C(=O)[O-])c2c(Cl)cc(Cl)cc2[nH+]1 ZINC000078401709 217047770 /nfs/dbraw/zinc/04/77/70/217047770.db2.gz FWHMUVHURFKKGZ-UHFFFAOYSA-N 0 2 347.201 5.292 40 0 EKABLN Oc1c(Cl)cc(CNc2ccc(Cl)cc2Cl)cc1Cl ZINC000408610613 563498720 /nfs/dbraw/zinc/49/87/20/563498720.db2.gz QQAQJJRVMJLHAJ-UHFFFAOYSA-N 0 2 337.033 5.618 40 0 EKABLN Oc1c(Cl)cc(Br)cc1-c1nc2ccccc2s1 ZINC000409188681 564010829 /nfs/dbraw/zinc/01/08/29/564010829.db2.gz JSYOTFSPVVWBDA-UHFFFAOYSA-N 0 2 340.629 5.085 40 0 EKABLN Oc1c(Br)cc(Cl)cc1-c1nc2ccccc2s1 ZINC000409191857 563970880 /nfs/dbraw/zinc/97/08/80/563970880.db2.gz OXRNSPZFUSOEIA-UHFFFAOYSA-N 0 2 340.629 5.085 40 0 EKABLN