smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])c1ccc(/N=C2\[N-]C(=O)CS2)cc1	ZINC000002784262	342727395	/nfs/dbraw/zinc/72/73/95/342727395.db2.gz	REVPDQKARBLVRT-UHFFFAOYSA-N	-2	3	236.252	1.235	50	30		BDEAHL
Cc1n[n-]c(=S)n1N=Cc1ccccc1[O-]	ZINC000006557125	384158488	/nfs/dbraw/zinc/15/84/88/384158488.db2.gz	KGOICUJVOBKFLJ-IZZDOVSWSA-N	-2	3	234.284	1.837	50	30		BDEAHL
O=C([O-])C(=O)C=C([O-])c1ccc(F)cc1	ZINC000003605214	187245841	/nfs/dbraw/zinc/24/58/41/187245841.db2.gz	UMALHHQFQYHFMX-UITAMQMPSA-N	-2	3	210.160	1.535	50	30		BDEAHL
C/C(=N/[O-])c1ccc(NC(=O)/C=C/C(=O)[O-])cc1	ZINC000005287784	187247452	/nfs/dbraw/zinc/24/74/52/187247452.db2.gz	HNEBHCLTULWJDW-ZUNXXLSSSA-N	-2	3	248.238	1.464	50	30		BDEAHL
N#Cc1ccc(Nc2nc([O-])cc(=O)[n-]2)cc1	ZINC000044136219	343492937	/nfs/dbraw/zinc/49/29/37/343492937.db2.gz	HJFLUKUOXWTIBQ-UHFFFAOYSA-N	-2	3	228.211	1.091	50	30	in-vitro	BDEAHL
N#Cc1cc([O-])cc(Br)c1C(=O)[O-]	ZINC000263625412	181091907	/nfs/dbraw/zinc/09/19/07/181091907.db2.gz	ZRSGRMMVBYJZJM-UHFFFAOYSA-N	-2	3	242.028	1.725	50	30		BDEAHL
Cc1cc(=O)[n-]c(NN=Cc2ccccc2[O-])n1	ZINC000014921575	342889583	/nfs/dbraw/zinc/88/95/83/342889583.db2.gz	XVDNTAIBZHGIAL-NTUHNPAUSA-N	-2	3	244.254	1.230	50	30		BDEAHL
O=C([O-])C=N[N-]c1nc2ccccc2o1	ZINC000072370090	182415181	/nfs/dbraw/zinc/41/51/81/182415181.db2.gz	QTIFGZNCHKRBNK-BJMVGYQFSA-N	-2	3	205.173	1.310	50	30		BDEAHL
CCCCCCCCN(CC(=O)[O-])CC(=O)[O-]	ZINC000001769291	342712563	/nfs/dbraw/zinc/71/25/63/342712563.db2.gz	IHWFWYCNJLFHPC-UHFFFAOYSA-N	-2	3	245.319	1.818	50	30		BDEAHL
N#Cc1cc(Br)c([O-])c(C(=O)[O-])c1	ZINC000263623287	181081953	/nfs/dbraw/zinc/08/19/53/181081953.db2.gz	GFXFUEBAXZDFKY-UHFFFAOYSA-N	-2	3	242.028	1.725	50	30		BDEAHL
C/C(=N\[O-])c1c([O-])c2ccccc2n(C)c1=O	ZINC000000133633	188098894	/nfs/dbraw/zinc/09/88/94/188098894.db2.gz	BJRIQVPVLCNYSX-NTUHNPAUSA-N	-2	3	232.239	1.442	50	30		BDEAHL
COc1cc(/C=N/[O-])cc([N+](=O)[O-])c1[O-]	ZINC000085409898	384768691	/nfs/dbraw/zinc/76/86/91/384768691.db2.gz	ZLFZPNRIGZTJQX-RUDMXATFSA-N	-2	3	212.161	1.117	50	30		BDEAHL
O=C([O-])C(=O)C=C([O-])c1cccc([N+](=O)[O-])c1	ZINC000004730093	322813540	/nfs/dbraw/zinc/81/35/40/322813540.db2.gz	MABXQQBNSYRFTB-UITAMQMPSA-N	-2	3	237.167	1.304	50	30		BDEAHL
COc1cc([N+](=O)[O-])cc(/C=N/[O-])c1[O-]	ZINC000002529994	175017646	/nfs/dbraw/zinc/01/76/46/175017646.db2.gz	GAPAKDLVAHSEQY-RUDMXATFSA-N	-2	3	212.161	1.117	50	30		BDEAHL
O=C([O-])C(=O)C=C([O-])c1ccc([N+](=O)[O-])cc1	ZINC000004730304	187470082	/nfs/dbraw/zinc/47/00/82/187470082.db2.gz	CTMHHZPDLMVETI-UITAMQMPSA-N	-2	3	237.167	1.304	50	30		BDEAHL
N#Cc1cc([O-])cc(C(=O)[O-])c1Br	ZINC000263624960	181091919	/nfs/dbraw/zinc/09/19/19/181091919.db2.gz	VOXOLMHYDNNFFL-UHFFFAOYSA-N	-2	3	242.028	1.725	50	30		BDEAHL
O=C([O-])CCCc1ccc(/C=N/[O-])s1	ZINC000002932795	397782687	/nfs/dbraw/zinc/78/26/87/397782687.db2.gz	OCAUUNNQCUCBSM-UXBLZVDNSA-N	-2	3	213.258	1.964	50	30		BDEAHL
COc1c(C=N[O-])cc(C)cc1C=N[O-]	ZINC000252626722	364343785	/nfs/dbraw/zinc/34/37/85/364343785.db2.gz	REKSZWHBROPXFK-UHFFFAOYSA-N	-2	3	208.217	1.620	50	30		BDEAHL
[O-]/N=C1/C[C@]([O-])(C(F)(F)F)Oc2ccccc21	ZINC000004567721	384069409	/nfs/dbraw/zinc/06/94/09/384069409.db2.gz	UUGOBBSNVJGXCI-UGHKADQRSA-N	-2	3	247.172	1.898	50	30		BDEAHL
C=CCCS(=O)(=O)[N-]c1cc([O-])cc(F)c1	ZINC000095982082	166291666	/nfs/dbraw/zinc/29/16/66/166291666.db2.gz	BOTCVWNPRUXIJE-UHFFFAOYSA-N	-2	3	245.275	1.849	50	30		BDEAHL
CCOc1cc(/C=N/[O-])cc([N+](=O)[O-])c1[O-]	ZINC000004819741	343273492	/nfs/dbraw/zinc/27/34/92/343273492.db2.gz	ALHAIRVVIBXYHP-BJMVGYQFSA-N	-2	3	226.188	1.507	50	30		BDEAHL
Cc1n[n-]c(=S)n1N=Cc1ccccc1[O-]	ZINC000252616838	364089330	/nfs/dbraw/zinc/08/93/30/364089330.db2.gz	KGOICUJVOBKFLJ-UHFFFAOYSA-N	-2	3	234.284	1.837	50	30		BDEAHL
[O-]N=C1C[C@@]([O-])(C(F)(F)F)Oc2ccccc21	ZINC000252630089	364389371	/nfs/dbraw/zinc/38/93/71/364389371.db2.gz	UUGOBBSNVJGXCI-VIFPVBQESA-N	-2	3	247.172	1.898	50	30		BDEAHL
[O-]/N=C1/C[C@@]([O-])(C(F)(F)F)Oc2ccccc21	ZINC000004567722	384070427	/nfs/dbraw/zinc/07/04/27/384070427.db2.gz	UUGOBBSNVJGXCI-VUPJLDGMSA-N	-2	3	247.172	1.898	50	30		BDEAHL
N#Cc1c([S-])[n-]c(=O)cc1C(F)(F)F	ZINC000006505196	181072904	/nfs/dbraw/zinc/07/29/04/181072904.db2.gz	RECUJTRTRXDLFV-UHFFFAOYSA-N	-2	3	220.175	1.554	50	30		BDEAHL
N#Cc1c2c([n-]c(=O)c1C(=O)[O-])CCCCCC2	ZINC000078550010	181078967	/nfs/dbraw/zinc/07/89/67/181078967.db2.gz	NPFZEWGXWXYJJA-UHFFFAOYSA-N	-2	3	246.266	1.604	50	30		BDEAHL
Cc1cnc(NN=Cc2ccccc2[O-])[n-]c1=O	ZINC000003945050	188275423	/nfs/dbraw/zinc/27/54/23/188275423.db2.gz	AJUILXAUHYEOOZ-VGOFMYFVSA-N	-2	3	244.254	1.230	50	30		BDEAHL
N#Cc1c([O-])c2ccccc2c([O-])c1C#N	ZINC000000155089	181073131	/nfs/dbraw/zinc/07/31/31/181073131.db2.gz	JJBQXTABLSZHGC-UHFFFAOYSA-N	-2	3	210.192	1.994	50	30		BDEAHL
O=C([O-])COc1ccc(C=N[O-])cc1Cl	ZINC000252320718	527617850	/nfs/dbraw/zinc/61/78/50/527617850.db2.gz	PRFCFWMEVHNNQN-UHFFFAOYSA-N	-2	3	229.619	1.612	50	30		BDEAHL
C=CCNC(=O)c1c([O-])[n-]c2ccccc2c1=O	ZINC000009042696	166391915	/nfs/dbraw/zinc/39/19/15/166391915.db2.gz	SBZLTQMYRFIERR-UHFFFAOYSA-N	-2	3	244.250	1.150	50	30		BDEAHL
O=C1c2cccc3cc([O-])cc(c32)C(=O)N1[O-]	ZINC000006667656	342780610	/nfs/dbraw/zinc/78/06/10/342780610.db2.gz	FLNFSJVXMHHOMM-UHFFFAOYSA-N	-2	3	229.191	1.531	50	30		BDEAHL
[O-]N=C1C[C@]([O-])(C(F)(F)F)Oc2ccccc21	ZINC000252630088	364389695	/nfs/dbraw/zinc/38/96/95/364389695.db2.gz	UUGOBBSNVJGXCI-SECBINFHSA-N	-2	3	247.172	1.898	50	30		BDEAHL
Cc1[n-][nH]c(=O)c1-c1cc(C#N)c(C#N)cc1[O-]	ZINC000096336845	388816655	/nfs/dbraw/zinc/81/66/55/388816655.db2.gz	GERVTQRCRYPTEO-UHFFFAOYSA-N	-2	3	240.222	1.540	50	30		BDEAHL
Cc1cc(=O)[n-]c(NN=Cc2ccccc2[O-])n1	ZINC000254697555	525343287	/nfs/dbraw/zinc/34/32/87/525343287.db2.gz	XVDNTAIBZHGIAL-UHFFFAOYSA-N	-2	3	244.254	1.642	50	30		BDEAHL
[O-]/N=C(C(=N/[O-])/c1ccco1)\c1ccco1	ZINC000100012850	384608273	/nfs/dbraw/zinc/60/82/73/384608273.db2.gz	RBOZTFPIXJBLPK-WGDLNXRISA-N	-2	3	220.184	1.929	50	30		BDEAHL
C/C(=N\[O-])c1cc2ccc([O-])cc2oc1=O	ZINC000096515540	385251802	/nfs/dbraw/zinc/25/18/02/385251802.db2.gz	SCOQMKWOBFRDBR-WUXMJOGZSA-N	-2	3	219.196	1.697	50	30		BDEAHL
O=c1nc(C(=N[O-])c2ccccc2)[n-]o1	ZINC000013131082	387984371	/nfs/dbraw/zinc/98/43/71/387984371.db2.gz	LRQOVIQEWUSODA-XFFZJAGNSA-N	-2	3	205.173	1.002	50	30		BDEAHL
O=C([O-])COc1ccc(/C=N/[O-])cc1Cl	ZINC000000452212	383867871	/nfs/dbraw/zinc/86/78/71/383867871.db2.gz	PRFCFWMEVHNNQN-NYYWCZLTSA-N	-2	3	229.619	1.612	50	30		BDEAHL
N#Cc1c(=O)[n-]c(=S)[nH]c1-c1ccc([O-])cc1	ZINC000016972972	388375557	/nfs/dbraw/zinc/37/55/57/388375557.db2.gz	DOARGTVKXXJVKN-UHFFFAOYSA-N	-2	3	245.263	1.715	50	30		BDEAHL
O=c1cc([O-])nc(NN=Cc2ccc(F)cc2)[n-]1	ZINC000015778118	642938880	/nfs/dbraw/zinc/93/88/80/642938880.db2.gz	GGZDJSFGJSNWGC-AWNIVKPZSA-N	-2	3	248.217	1.473	50	30		BDEAHL