smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCOc1ccc([N+](=O)[O-])cc1C(=O)[N-]c1nc2nc3ccccc3n2cc1C#N	ZINC000048524433	558799792	/nfs/dbraw/zinc/79/97/92/558799792.db2.gz	DEXDEENFJMWCDE-UHFFFAOYSA-N	-1	3	416.397	3.703	10	30		HHEEHM
COc1cccc([C@@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)C[C@H](c2cccs2)C3)c1O	ZINC000018196346	560782602	/nfs/dbraw/zinc/78/26/02/560782602.db2.gz	PVIOSLNWQGYYDL-HWPZZCPQSA-N	-1	3	409.467	3.849	10	30		HHEEHM
COc1cccc([C@@H]2c3c(=O)[nH][n-]c3NC3=C2C(=O)C[C@H](c2cccs2)C3)c1O	ZINC000018196346	560782604	/nfs/dbraw/zinc/78/26/04/560782604.db2.gz	PVIOSLNWQGYYDL-HWPZZCPQSA-N	-1	3	409.467	3.849	10	30		HHEEHM
COc1cccc([C@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1O	ZINC000018196348	560782548	/nfs/dbraw/zinc/78/25/48/560782548.db2.gz	PVIOSLNWQGYYDL-MGPLVRAMSA-N	-1	3	409.467	3.849	10	30		HHEEHM
COc1cccc([C@H]2c3c(=O)[nH][n-]c3NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1O	ZINC000018196348	560782549	/nfs/dbraw/zinc/78/25/49/560782549.db2.gz	PVIOSLNWQGYYDL-MGPLVRAMSA-N	-1	3	409.467	3.849	10	30		HHEEHM
O=C(CSc1nc(N=NC2CCCC2)n[n-]1)NCc1ccc(C(F)(F)F)cc1	ZINC000020457872	558370910	/nfs/dbraw/zinc/37/09/10/558370910.db2.gz	JCQFSQMLTZSRDD-UHFFFAOYSA-N	-1	3	412.441	3.574	10	30		HHEEHM
O=C(CSc1nnc(N=NC2CCCC2)[n-]1)NCc1ccc(C(F)(F)F)cc1	ZINC000020457872	558370913	/nfs/dbraw/zinc/37/09/13/558370913.db2.gz	JCQFSQMLTZSRDD-UHFFFAOYSA-N	-1	3	412.441	3.574	10	30		HHEEHM
O=C(CSc1n[n-]c(N=NC2CCCC2)n1)NCc1ccc(C(F)(F)F)cc1	ZINC000020457872	558370916	/nfs/dbraw/zinc/37/09/16/558370916.db2.gz	JCQFSQMLTZSRDD-UHFFFAOYSA-N	-1	3	412.441	3.574	10	30		HHEEHM
CCNC(=O)c1cn(-c2ccccc2)nc1[C@@H]1CCCN(Cc2nc(C)ccc2[O-])C1	ZINC000328602770	569416698	/nfs/dbraw/zinc/41/66/98/569416698.db2.gz	CWTJCWMXXRMWIS-GOSISDBHSA-N	-1	3	419.529	3.985	10	30		HHEEHM
COc1ccc(C(=O)CSc2nnc(NN=C(C)c3ccccc3)[n-]2)cc1OC	ZINC000006213515	557694404	/nfs/dbraw/zinc/69/44/04/557694404.db2.gz	TVQXVFGGNVMPRZ-XKZIYDEJSA-N	-1	3	411.487	3.633	10	30		HHEEHM
COc1ccc(C(=O)CSc2nnc([N-][NH+]=C(C)c3ccccc3)[n-]2)cc1OC	ZINC000006213515	557694407	/nfs/dbraw/zinc/69/44/07/557694407.db2.gz	TVQXVFGGNVMPRZ-XKZIYDEJSA-N	-1	3	411.487	3.633	10	30		HHEEHM
CCNC(=O)c1cn(-c2ccccc2)nc1[C@H]1CCCN(Cc2nc(C)ccc2[O-])C1	ZINC000328602771	569416810	/nfs/dbraw/zinc/41/68/10/569416810.db2.gz	CWTJCWMXXRMWIS-SFHVURJKSA-N	-1	3	419.529	3.985	10	30		HHEEHM
CCNC(=O)c1cn(-c2ccccc2)nc1[C@@H]1CCCN(C(=O)c2ccccc2[O-])C1	ZINC000328603114	569416735	/nfs/dbraw/zinc/41/67/35/569416735.db2.gz	DVMRGNGAJOWEBU-QGZVFWFLSA-N	-1	3	418.497	3.922	10	30		HHEEHM
CCNC(=O)c1cn(-c2ccccc2)nc1[C@H]1CCCN(C(=O)c2ccccc2[O-])C1	ZINC000328603113	569416822	/nfs/dbraw/zinc/41/68/22/569416822.db2.gz	DVMRGNGAJOWEBU-KRWDZBQOSA-N	-1	3	418.497	3.922	10	30		HHEEHM
COc1cccc([C@@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1O	ZINC000018196350	560782534	/nfs/dbraw/zinc/78/25/34/560782534.db2.gz	PVIOSLNWQGYYDL-QFYYESIMSA-N	-1	3	409.467	3.849	10	30		HHEEHM
COc1cccc([C@@H]2c3c(=O)[nH][n-]c3NC3=C2C(=O)C[C@@H](c2cccs2)C3)c1O	ZINC000018196350	560782535	/nfs/dbraw/zinc/78/25/35/560782535.db2.gz	PVIOSLNWQGYYDL-QFYYESIMSA-N	-1	3	409.467	3.849	10	30		HHEEHM
[O-]c1cc(O)c(Br)cc1/C=N/N/C(=N/c1ccccc1)c1ccccn1	ZINC000004421702	558534594	/nfs/dbraw/zinc/53/45/94/558534594.db2.gz	ILYCCISEMMOQAB-WSDLNYQXSA-N	-1	3	411.259	3.957	10	30		HHEEHM
Cc1ccc(CN2CCN(/N=C/c3cc(Br)ccc3[O-])CC2)c(C)c1	ZINC000019791175	558282826	/nfs/dbraw/zinc/28/28/26/558282826.db2.gz	RHCNZJZJQPDJFZ-LPYMAVHISA-N	-1	3	402.336	3.923	10	30		HHEEHM
COc1cccc([C@H]2c3c(=O)[n-][nH]c3NC3=C2C(=O)C[C@H](c2cccs2)C3)c1O	ZINC000018196344	560782563	/nfs/dbraw/zinc/78/25/63/560782563.db2.gz	PVIOSLNWQGYYDL-QLJPJBMISA-N	-1	3	409.467	3.849	10	30		HHEEHM
COc1cccc([C@H]2c3c(=O)[nH][n-]c3NC3=C2C(=O)C[C@H](c2cccs2)C3)c1O	ZINC000018196344	560782565	/nfs/dbraw/zinc/78/25/65/560782565.db2.gz	PVIOSLNWQGYYDL-QLJPJBMISA-N	-1	3	409.467	3.849	10	30		HHEEHM
CS(C)=NS(=O)(=O)c1ccc(/N=C/c2cc(Br)ccc2[O-])cc1	ZINC000020275146	558353704	/nfs/dbraw/zinc/35/37/04/558353704.db2.gz	RZLICRCNSDENPP-LICLKQGHSA-N	-1	3	415.334	3.656	10	30		HHEEHM
COc1cccc(C(=O)CSc2nnc([N-][NH+]=Cc3c[nH]c4ccccc34)[n-]2)c1	ZINC000006248322	557696126	/nfs/dbraw/zinc/69/61/26/557696126.db2.gz	MQIGVRVNVQBUOY-SSDVNMTOSA-N	-1	3	406.471	3.716	10	30		HHEEHM
COc1cccc(C(=O)CSc2nnc(NN=Cc3c[nH]c4ccccc34)[n-]2)c1	ZINC000006248322	557696129	/nfs/dbraw/zinc/69/61/29/557696129.db2.gz	MQIGVRVNVQBUOY-SSDVNMTOSA-N	-1	3	406.471	3.716	10	30		HHEEHM