smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCN(CC)C(=O)CSc1nnc(NN=Cc2cccc(Br)c2)[n-]1	ZINC000006046210	557685151	/nfs/dbraw/zinc/68/51/51/557685151.db2.gz	CRHPZVXESJGORT-RQZCQDPDSA-N	-1	3	411.329	2.974	10	30		HFEEHM
CCN(CC)C(=O)CSc1nnc([N-][NH+]=Cc2cccc(Br)c2)[n-]1	ZINC000006046210	557685153	/nfs/dbraw/zinc/68/51/53/557685153.db2.gz	CRHPZVXESJGORT-RQZCQDPDSA-N	-1	3	411.329	2.974	10	30		HFEEHM
O=[N+]([O-])c1cccc(S(=O)(=O)[N-]N=Cc2c[nH]nc2-c2ccc(Cl)cc2)c1	ZINC000020457190	558370510	/nfs/dbraw/zinc/37/05/10/558370510.db2.gz	CJEGUTMUBXNNBL-VXLYETTFSA-N	-1	3	405.823	2.951	10	30		HFEEHM
CCN(CC)c1ccc(CNN2[C@H]([S-])NN[C@@H]2c2ccc(OC)cc2)c(O)c1	ZINC000261491728	568820238	/nfs/dbraw/zinc/82/02/38/568820238.db2.gz	GEHRYBVVONXKAG-VQTJNVASSA-N	-1	3	403.552	2.574	10	30		HFEEHM
CCN(CC)c1ccc(CNN2[C@@H]([S-])NN[C@@H]2c2ccc(OC)cc2)c(O)c1	ZINC000198729655	569363603	/nfs/dbraw/zinc/36/36/03/569363603.db2.gz	GEHRYBVVONXKAG-PMACEKPBSA-N	-1	3	403.552	2.574	10	30		HFEEHM
CCN(CC)c1ccc(CNN2[C@H](c3ccc(OC)cc3)NN[C@@H]2[S-])c(O)c1	ZINC000198729638	569363623	/nfs/dbraw/zinc/36/36/23/569363623.db2.gz	GEHRYBVVONXKAG-UXHICEINSA-N	-1	3	403.552	2.574	10	30		HFEEHM
CCN(CC)c1ccc(CNN2[C@H]([S-])NN[C@H]2c2ccc(OC)cc2)c(O)c1	ZINC000261491729	568820260	/nfs/dbraw/zinc/82/02/60/568820260.db2.gz	GEHRYBVVONXKAG-WOJBJXKFSA-N	-1	3	403.552	2.574	10	30		HFEEHM
[NH3+][C@@H](Cc1ccc(OCc2ccccc2)cc1)CN([O-])C(=O)CCCCC(=O)[O-]	ZINC000016052617	581099041	/nfs/dbraw/zinc/09/90/41/581099041.db2.gz	YOYHDDAKAGRLRC-IBGZPJMESA-N	-1	3	400.475	2.998	10	30	in-vitro	HFEEHM
O=C(CCN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)N[O-]	ZINC000020664988	560771713	/nfs/dbraw/zinc/77/17/13/560771713.db2.gz	FECXLVUSUSUUDT-UHFFFAOYSA-N	-1	3	413.293	2.536	10	30		HFEEHM
COc1ccc(OC)c(S(=O)(=O)[N-]/N=C/c2ccc(OC(C)C)c(OC)c2)c1	ZINC000020549991	524874874	/nfs/dbraw/zinc/87/48/74/524874874.db2.gz	KGJLCDIPFRLUGV-UDWIEESQSA-N	-1	3	408.476	2.812	10	30		HFEEHM
CCOC(=O)/C(=N/[N-]c1ccc([N+](=O)[O-])cc1)Sc1nnnn1-c1ccccc1	ZINC000033916226	520394504	/nfs/dbraw/zinc/39/45/04/520394504.db2.gz	NYMPOXUXRBIYPI-CYVLTUHYSA-N	-1	3	413.419	2.651	10	30		HFEEHM
COc1ccc(C=NNc2nnc(SCC(=O)n3nc(C)cc3C)[n-]2)cc1OC	ZINC000020352963	523450127	/nfs/dbraw/zinc/45/01/27/523450127.db2.gz	AGVMMVSZHVARIU-DJKKODMXSA-N	-1	3	415.479	2.514	10	30		HFEEHM
COc1ccc(C=[NH+][N-]c2nnc(SCC(=O)n3nc(C)cc3C)[n-]2)cc1OC	ZINC000020352963	523450142	/nfs/dbraw/zinc/45/01/42/523450142.db2.gz	AGVMMVSZHVARIU-DJKKODMXSA-N	-1	3	415.479	2.514	10	30		HFEEHM