smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(OC(=O)NC(=O)c2ccc(Cl)cc2)c(C(C)C)cc1Cl ZINC000000934539 219342413 /nfs/dbraw/zinc/34/24/13/219342413.db2.gz ZKIMLQGFVYFWSY-UHFFFAOYSA-N 0 2 366.244 5.354 40 0 FKABLN S=C(Nc1ccc(Br)cc1)SCc1ccc(Cl)cc1 ZINC000001565595 210360497 /nfs/dbraw/zinc/36/04/97/210360497.db2.gz CGQIWHPAKMCHJY-UHFFFAOYSA-N 0 2 372.740 5.733 40 0 FKABLN FC(F)(F)c1ccccc1Nc1nnc(-c2ccc(Cl)cc2Cl)o1 ZINC000001608440 210361500 /nfs/dbraw/zinc/36/15/00/210361500.db2.gz BFSRYXBASXBIDQ-UHFFFAOYSA-N 0 2 374.149 5.806 40 0 FKABLN O=C(Nc1cc(Cl)c(O)c(Cl)c1Cl)c1ccc(Cl)cc1 ZINC000003077797 570550956 /nfs/dbraw/zinc/55/09/56/570550956.db2.gz LCKGYYBEIBQSOE-UHFFFAOYSA-N 0 2 351.016 5.258 40 0 FKABLN C/C=C(/C)c1cc(O)c(C)c2c1Oc1cc(O)c(Cl)c(C)c1C(=O)O2 ZINC000005566294 560202540 /nfs/dbraw/zinc/20/25/40/560202540.db2.gz KZPINWADEGOBQG-YVMONPNESA-N 0 2 360.793 5.116 40 0 biogenic,in-vitro FKABLN Cc1cc(OCC(=O)Nc2ccccc2Oc2ccccc2)ccc1Cl ZINC000006307137 204244080 /nfs/dbraw/zinc/24/40/80/204244080.db2.gz HTIYWKPJKMRKOL-UHFFFAOYSA-N 0 2 367.832 5.458 40 0 FKABLN COc1ccc(CSC(=S)Nc2ccc(SC)c(Cl)c2)cc1 ZINC000006411223 204247510 /nfs/dbraw/zinc/24/75/10/204247510.db2.gz MDTWJRXFOBPGOZ-UHFFFAOYSA-N 0 2 369.964 5.701 40 0 FKABLN COc1ccc(CSC(=S)Nc2ccc(C(F)(F)F)cc2)cc1 ZINC000006411231 204247534 /nfs/dbraw/zinc/24/75/34/204247534.db2.gz SLMXZXUEIITJBN-UHFFFAOYSA-N 0 2 357.422 5.344 40 0 FKABLN COc1ccc(CSC(=S)Nc2ccc(Cl)cc2Cl)cc1 ZINC000006411233 207139424 /nfs/dbraw/zinc/13/94/24/207139424.db2.gz MYQYKJBEDHMIOS-UHFFFAOYSA-N 0 2 358.315 5.632 40 0 FKABLN Cc1ccc(NC(=S)SCc2ccc3c(c2)OCO3)cc1Cl ZINC000006488192 207142338 /nfs/dbraw/zinc/14/23/38/207142338.db2.gz XUFDGPREHJWYSQ-UHFFFAOYSA-N 0 2 351.880 5.007 40 0 FKABLN FC(F)(F)c1ccc(Cl)c(NC(=S)SC2CCCCC2)c1 ZINC000006511320 570648434 /nfs/dbraw/zinc/64/84/34/570648434.db2.gz NOZVIGJQYPAGBI-UHFFFAOYSA-N 0 2 353.862 6.122 40 0 FKABLN Fc1ccc(NC(=S)SCc2ccc(Cl)c(Cl)c2)cc1F ZINC000006511349 204251312 /nfs/dbraw/zinc/25/13/12/204251312.db2.gz IHGNNUQPOIPOOE-UHFFFAOYSA-N 0 2 364.269 5.902 40 0 FKABLN FC(F)(F)c1ccc(NC(=S)SCc2ccc3c(c2)OCO3)cc1 ZINC000006512283 570648336 /nfs/dbraw/zinc/64/83/36/570648336.db2.gz LUHMTCMXITUGBS-UHFFFAOYSA-N 0 2 371.405 5.064 40 0 FKABLN Fc1ccc(CSC(=S)Nc2ccc(Br)cc2)cc1 ZINC000006512356 207143743 /nfs/dbraw/zinc/14/37/43/207143743.db2.gz MBVNPNAOUXUKTJ-UHFFFAOYSA-N 0 2 356.285 5.218 40 0 FKABLN S=C(Nc1ccc(Cl)c(Cl)c1)SCc1ccc2c(c1)OCO2 ZINC000006513385 570648421 /nfs/dbraw/zinc/64/84/21/570648421.db2.gz PFGIIZKUXHDGOT-UHFFFAOYSA-N 0 2 372.298 5.352 40 0 FKABLN FC(F)(F)c1ccccc1NC(=S)SCc1ccc(Cl)cc1 ZINC000006513834 204250631 /nfs/dbraw/zinc/25/06/31/204250631.db2.gz DVOPSLULGIKKCX-UHFFFAOYSA-N 0 2 361.841 5.989 40 0 FKABLN FC(F)(F)c1ccccc1NC(=S)SCc1ccc2c(c1)OCO2 ZINC000006513835 204250468 /nfs/dbraw/zinc/25/04/68/204250468.db2.gz XCUPPHXYXYZNAE-UHFFFAOYSA-N 0 2 371.405 5.064 40 0 FKABLN S=C(Nc1cc(Cl)c(Cl)cc1Cl)SCc1ccccc1 ZINC000006575153 204254389 /nfs/dbraw/zinc/25/43/89/204254389.db2.gz RQQYSBGUTQWHEE-UHFFFAOYSA-N 0 2 362.734 6.277 40 0 FKABLN Cc1cccn2c(/C=C/C(=O)[O-])c(-c3ccc(-c4ccccc4)cc3)[nH+]c12 ZINC000036532518 208163039 /nfs/dbraw/zinc/16/30/39/208163039.db2.gz SRSKDDVPSJIFQQ-BUHFOSPRSA-N 0 2 354.409 5.075 40 0 FKABLN Cc1ccc2[nH+]c(-c3ccc(-c4ccccc4)cc3)c(/C=C/C(=O)[O-])n2c1 ZINC000036532519 571214111 /nfs/dbraw/zinc/21/41/11/571214111.db2.gz UUACRNGJWLCEQO-WYMLVPIESA-N 0 2 354.409 5.075 40 0 FKABLN Clc1ccc2sc(Nc3nc4ccccc4s3)nc2c1Cl ZINC000057352464 571207714 /nfs/dbraw/zinc/20/77/14/571207714.db2.gz JGRXJIDWTDAUAJ-UHFFFAOYSA-N 0 2 352.271 5.956 40 0 FKABLN O=C([O-])c1ccc(Nc2cc[nH+]c3c(Sc4ccccc4)cccc23)cc1 ZINC000078401550 571216239 /nfs/dbraw/zinc/21/62/39/571216239.db2.gz HTCCKRPETOPROO-UHFFFAOYSA-N 0 2 372.449 5.828 40 0 FKABLN O=C([O-])c1cccc(Nc2cc[nH+]c3c(Sc4ccccc4)cccc23)c1 ZINC000078401553 526393705 /nfs/dbraw/zinc/39/37/05/526393705.db2.gz AWNWXXHXALLIRV-UHFFFAOYSA-N 0 2 372.449 5.828 40 0 FKABLN O=C([O-])c1ccccc1Nc1cc[nH+]c2c(Sc3ccccc3)cccc12 ZINC000078401555 571216196 /nfs/dbraw/zinc/21/61/96/571216196.db2.gz NUXQZRZYLSVSQZ-UHFFFAOYSA-N 0 2 372.449 5.828 40 0 FKABLN Cc1cc(Nc2ccc(C(=O)[O-])cc2)c2cccc(Oc3ccccc3)c2[nH+]1 ZINC000078401766 571216155 /nfs/dbraw/zinc/21/61/55/571216155.db2.gz ZTGAKVDIDYQWNS-UHFFFAOYSA-N 0 2 370.408 5.777 40 0 FKABLN Cc1cc(Nc2cccc(C(=O)[O-])c2)c2cccc(Oc3ccccc3)c2[nH+]1 ZINC000078401767 571216140 /nfs/dbraw/zinc/21/61/40/571216140.db2.gz LNMGNDUMKDYIED-UHFFFAOYSA-N 0 2 370.408 5.777 40 0 FKABLN Cc1cc(Nc2ccccc2C(=O)[O-])c2cccc(Oc3ccccc3)c2[nH+]1 ZINC000078401770 571216241 /nfs/dbraw/zinc/21/62/41/571216241.db2.gz ALJIXDWAYBRYNI-UHFFFAOYSA-N 0 2 370.408 5.777 40 0 FKABLN O=c1c(Oc2ccccc2)c(O)c2ccc(Cl)cc2n1-c1ccccc1 ZINC000200281191 571307472 /nfs/dbraw/zinc/30/74/72/571307472.db2.gz XCMNVGWUZTWBGL-UHFFFAOYSA-N 0 2 363.800 5.142 40 0 FKABLN Cc1cc(Br)ccc1NCc1cc(Cl)c(O)c(Cl)c1 ZINC000408611821 570956811 /nfs/dbraw/zinc/95/68/11/570956811.db2.gz RSGSODPRRTZMEB-UHFFFAOYSA-N 0 2 361.066 5.382 40 0 FKABLN COc1ccc2c(c1)Cc1sc(NC(=O)c3cccc4ccccc43)nc1-2 ZINC000409053249 570715989 /nfs/dbraw/zinc/71/59/89/570715989.db2.gz NOSCDRVVCZATQT-UHFFFAOYSA-N 0 2 372.449 5.128 40 0 FKABLN O=C1Nc2cc(C(F)(F)F)ccc2/C1=C/c1cc(Cl)c(O)c(Cl)c1 ZINC000409100827 570723913 /nfs/dbraw/zinc/72/39/13/570723913.db2.gz WZJYPTWJIFLZJK-KMKOMSMNSA-N 0 2 374.145 5.211 40 0 FKABLN CC(C)CN1C(=O)/C(=C\c2cc(Cl)c(O)c(Cl)c2)c2ccccc21 ZINC000409118855 571137626 /nfs/dbraw/zinc/13/76/26/571137626.db2.gz RFRJQSPFRYAHSK-AUWJEWJLSA-N 0 2 362.256 5.242 40 0 FKABLN Oc1c(Cl)cc(CNc2ccc(Oc3ccccc3)cc2)cc1Cl ZINC000409121746 571138669 /nfs/dbraw/zinc/13/86/69/571138669.db2.gz WBBYQEHTGCUXSO-UHFFFAOYSA-N 0 2 360.240 6.103 40 0 FKABLN O=S(=O)(Nc1ccc(C2C3CC4CC(C3)CC2C4)cc1)c1cccs1 ZINC000409338113 263548989 /nfs/dbraw/zinc/54/89/89/263548989.db2.gz DFWFPVPBOIDNHO-UHFFFAOYSA-N 0 2 373.543 5.089 40 0 FKABLN