smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=C(C)CSc1nc(C)c(CC(=O)[O-])c(=O)[n-]1	ZINC000006493693	170206811	/nfs/dbraw/zinc/20/68/11/170206811.db2.gz	AAAHIZLNVFXFGF-UHFFFAOYSA-N	-2	1	254.311	1.374	50	30		CDEAML
CC1(C)[C@H](C(=O)Nc2n[n-]c(C(F)(F)F)n2)[C@@H]1C(=O)[O-]	ZINC000072400630	357429906	/nfs/dbraw/zinc/42/99/06/357429906.db2.gz	JFDGTENKQSSIEO-IUYQGCFVSA-N	-2	1	292.217	1.768	50	30		CDEAML
O=C([O-])c1ccc2c3c1cccc3C(=O)N([O-])C2=O	ZINC000000315121	304254269	/nfs/dbraw/zinc/25/42/69/304254269.db2.gz	YOEXHYHTLZJFIM-UHFFFAOYSA-N	-2	1	257.201	1.523	50	30		CDEAML
[NH3+][C@H](CSC(=S)NCc1ccccc1)C(=O)[O-]	ZINC000003874908	356012071	/nfs/dbraw/zinc/01/20/71/356012071.db2.gz	RSTSYGXUDMJEFP-SECBINFHSA-N	-2	1	270.379	1.618	50	30		CDEAML
O=C([O-])Cc1sc(NN=Cc2ccccc2)nc1[O-]	ZINC000028050458	849005374	/nfs/dbraw/zinc/00/53/74/849005374.db2.gz	QIJOLPVMRAPYPX-VAENJDROSA-N	-2	1	277.305	1.083	50	30		CDEAML
Cc1sc([N-]N=C2C(=O)[N-]C(=O)NC2=O)c(C#N)c1C	ZINC000006008413	170167580	/nfs/dbraw/zinc/16/75/80/170167580.db2.gz	WIYOBCDDPXQNMB-UHFFFAOYSA-N	-2	1	291.292	1.211	50	30		CDEAML
CCOC(=O)C(C#N)=N[N-]c1cc([N+](=O)[O-])ccc1[O-]	ZINC000035415556	172190455	/nfs/dbraw/zinc/19/04/55/172190455.db2.gz	WLOGWMFOKOFIKR-NTEUORMPSA-N	-2	1	278.224	1.155	50	30		CDEAML
Cc1cc(=O)[n-]c(NN=Cc2cc([N+](=O)[O-])ccc2[O-])n1	ZINC000036073931	301059589	/nfs/dbraw/zinc/05/95/89/301059589.db2.gz	YUNDSBNOLHOGKA-AWNIVKPZSA-N	-2	1	289.251	1.138	50	30		CDEAML
O=C1c2cccc3cc(S(=O)(=O)[O-])cc(c32)C(=O)N1[O-]	ZINC000003056980	304720826	/nfs/dbraw/zinc/72/08/26/304720826.db2.gz	XJDFARQJVYRGQM-UHFFFAOYSA-N	-2	1	293.256	1.072	50	30		CDEAML
Cc1cc(=O)[n-]c(NN=Cc2cc([N+](=O)[O-])ccc2[O-])n1	ZINC000254742419	793835603	/nfs/dbraw/zinc/83/56/03/793835603.db2.gz	YUNDSBNOLHOGKA-UHFFFAOYSA-N	-2	1	289.251	1.550	50	30		CDEAML
N#Cc1c([O-])c2cccc([N+](=O)[O-])c2c([O-])c1C#N	ZINC000002567292	303177571	/nfs/dbraw/zinc/17/75/71/303177571.db2.gz	FFSZGCAJTTUCCU-UHFFFAOYSA-N	-2	1	255.189	1.903	50	30		CDEAML
O=C([O-])Cc1sc(NN=Cc2ccccc2F)nc1[O-]	ZINC000006863677	170250944	/nfs/dbraw/zinc/25/09/44/170250944.db2.gz	RCISXQNALFJNMZ-ISKYKNHCSA-N	-2	1	295.295	1.222	50	30		CDEAML
C/C(=N\c1ccccc1N)c1c([O-])nc([O-])sc1=O	ZINC000390834955	374851265	/nfs/dbraw/zinc/85/12/65/374851265.db2.gz	WCJXCLOKUBJTRL-MKMNVTDBSA-N	-2	1	277.305	1.637	50	30		CDEAML
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)Nc1n[n-]c(C(F)(F)F)n1	ZINC000072400634	357429917	/nfs/dbraw/zinc/42/99/17/357429917.db2.gz	JFDGTENKQSSIEO-DMTCNVIQSA-N	-2	1	292.217	1.768	50	30		CDEAML
[NH3+][C@@H](CSC(=S)NCc1ccccc1)C(=O)[O-]	ZINC000003874906	356012341	/nfs/dbraw/zinc/01/23/41/356012341.db2.gz	RSTSYGXUDMJEFP-VIFPVBQESA-N	-2	1	270.379	1.618	50	30	in-vitro	CDEAML
CC1(C)[C@H](C(=O)[O-])[C@H]1C(=O)Nc1n[n-]c(C(F)(F)F)n1	ZINC000072400633	357429676	/nfs/dbraw/zinc/42/96/76/357429676.db2.gz	JFDGTENKQSSIEO-IMJSIDKUSA-N	-2	1	292.217	1.768	50	30		CDEAML
O=C([O-])c1ccc(/C=C2/S/C(=N/[O-])NC2=O)cc1	ZINC000004949392	304231827	/nfs/dbraw/zinc/23/18/27/304231827.db2.gz	SETALDXQAXSUPF-VMPITWQZSA-N	-2	1	264.262	1.334	50	30		CDEAML
O=C([O-])COc1ccc(Br)cc1/C=N/[O-]	ZINC000020166683	171040555	/nfs/dbraw/zinc/04/05/55/171040555.db2.gz	KQGJMMVLCDHRAB-NYYWCZLTSA-N	-2	1	274.070	1.721	50	30		CDEAML
O=C([O-])c1cccc(/N=C2/SC(=O)[N-]C2=O)c1	ZINC000005713833	304255561	/nfs/dbraw/zinc/25/55/61/304255561.db2.gz	JEJPKIHOSBQDGA-DHZHZOJOSA-N	-2	1	250.235	1.398	50	30		CDEAML
CC1(C)[C@@H](C(=O)[O-])[C@@H]1C(=O)Nc1n[n-]c(C(F)(F)F)n1	ZINC000072400632	357429867	/nfs/dbraw/zinc/42/98/67/357429867.db2.gz	JFDGTENKQSSIEO-QWWZWVQMSA-N	-2	1	292.217	1.768	50	30		CDEAML
COc1cc(C=Nn2cn[n-]c2=S)cc([N+](=O)[O-])c1[O-]	ZINC000034738815	356818788	/nfs/dbraw/zinc/81/87/88/356818788.db2.gz	QSKCOPUPRZGXJG-UUILKARUSA-N	-2	1	295.280	1.445	50	30		CDEAML
O=C([O-])Cc1sc(NN=Cc2ccccc2)nc1[O-]	ZINC000028050456	835926271	/nfs/dbraw/zinc/92/62/71/835926271.db2.gz	QIJOLPVMRAPYPX-XSHGTHSTSA-N	-2	1	277.305	1.083	50	30		CDEAML