smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CC[C@]1(C(=O)[O-])CCCN(C(=O)Cc2cnc(C)[n-]c2=O)C1	ZINC000091586569	193075258	/nfs/dbraw/zinc/07/52/58/193075258.db2.gz	UJUXDVLDJOKVOM-INIZCTEOSA-N	-2	3	319.361	0.890	50	30		DCEAHL
CCOC(=O)c1[n-]cnc1[N-]N=C(C#N)C(=O)N1CCCCC1	ZINC000004635227	181130637	/nfs/dbraw/zinc/13/06/37/181130637.db2.gz	BPHXNCFIICRHNC-ZDLGFXPLSA-N	-2	3	318.337	0.890	50	30		DCEAHL
COc1ccc([N+](=O)[O-])cc1[N-]N=C1C(=O)[N-]C(=O)NC1=O	ZINC000002133486	395681335	/nfs/dbraw/zinc/68/13/35/395681335.db2.gz	URZCRUBCXRNPDF-UHFFFAOYSA-N	-2	3	307.222	0.578	50	30		DCEAHL
COc1cc(C=NNc2[n-]c(=O)nnc2C)cc([N+](=O)[O-])c1[O-]	ZINC000013638550	395688793	/nfs/dbraw/zinc/68/87/93/395688793.db2.gz	XXAVQJFXFMQFLB-WLRTZDKTSA-N	-2	3	320.265	0.542	50	30		DCEAHL
COc1cc([N+](=O)[O-])cc(/C=N/CCCNC(=O)/C=N/[O-])c1[O-]	ZINC000027519345	415171817	/nfs/dbraw/zinc/17/18/17/415171817.db2.gz	YNLVXMAZGBOXCO-GVEGSRHVSA-N	-2	3	324.293	0.694	50	30		DCEAHL
COc1cc([N+](=O)[O-])cc(C=NNc2[n-]c(=O)nnc2C)c1[O-]	ZINC000038818855	183010065	/nfs/dbraw/zinc/01/00/65/183010065.db2.gz	YVVMXDFXJFVZLJ-WLRTZDKTSA-N	-2	3	320.265	0.542	50	30		DCEAHL
COC(=O)c1ccc2c(c1)[n-]c(=S)n(NC([O-])=CC#N)c2=O	ZINC000071289291	522185679	/nfs/dbraw/zinc/18/56/79/522185679.db2.gz	RNKMZJRFAAROQI-UHFFFAOYSA-N	-2	3	318.314	0.456	50	30		DCEAHL
O=C1Nc2ccc(Br)cc2C1=N[N-]c1nn[n-]n1	ZINC000004785895	304688894	/nfs/dbraw/zinc/68/88/94/304688894.db2.gz	AELJMJWXZVRIJO-UHFFFAOYSA-N	-2	3	308.099	0.731	50	30		DCEAHL
Nc1[nH]c(=O)[n-]c(=O)c1N=Nc1ccc(Cl)c(C(=O)[O-])c1	ZINC000016956745	182066629	/nfs/dbraw/zinc/06/66/29/182066629.db2.gz	WFGFLIOKKHCQBM-REZTVBANSA-N	-2	3	309.669	0.413	50	30		DCEAHL
COc1ccc([N+](=O)[O-])cc1N=Nc1c([O-])[nH]c(=S)[n-]c1=O	ZINC000001794833	395681120	/nfs/dbraw/zinc/68/11/20/395681120.db2.gz	DWFJBVGHORAEOQ-UHFFFAOYSA-N	-2	3	323.290	0.743	50	30		DCEAHL
C=CC[C@@]1(C(=O)[O-])CCCN(C(=O)Cc2cnc(C)[n-]c2=O)C1	ZINC000091586568	193075648	/nfs/dbraw/zinc/07/56/48/193075648.db2.gz	UJUXDVLDJOKVOM-MRXNPFEDSA-N	-2	3	319.361	0.890	50	30		DCEAHL
CN1C(=O)[C@H](CC(=O)[O-])S/C1=N\N=C\c1ccc(O)cc1[O-]	ZINC000005093752	181203296	/nfs/dbraw/zinc/20/32/96/181203296.db2.gz	QFZUIBCBSXEMAY-MZHPZJAPSA-N	-2	3	323.330	0.836	50	30		DCEAHL
C=CCn1c2c(c(=O)[n-]c1=S)[C@@]([O-])(C(F)(F)F)C(=O)N2	ZINC000100229840	415592033	/nfs/dbraw/zinc/59/20/33/415592033.db2.gz	ZVQMORARCVECMR-VIFPVBQESA-N	-2	3	307.253	0.794	50	30		DCEAHL
CCn1ncc(/C=C/C(=O)c2c([O-])[n-]c(=O)sc2=O)c1C	ZINC000036619594	395723956	/nfs/dbraw/zinc/72/39/56/395723956.db2.gz	TYWZJYMNKDUYEK-SNAWJCMRSA-N	-2	3	307.331	0.923	50	30		DCEAHL
CC(=O)N=C1C(=NNc2ccc(C(=O)[O-])cc2)C(=O)[N-]N1C	ZINC000003869056	181050800	/nfs/dbraw/zinc/05/08/00/181050800.db2.gz	FIPHNPFZVKEXCT-XXOHBWMJSA-N	-2	3	303.278	0.074	50	30		DCEAHL
C=CCNC(=O)CSc1nc([O-])c(CCOCC)c(=O)[n-]1	ZINC000013957220	395688935	/nfs/dbraw/zinc/68/89/35/395688935.db2.gz	ACMFASQFXIERFW-UHFFFAOYSA-N	-2	3	313.379	0.449	50	30		DCEAHL
COc1ccc([N-]N=C2C(=O)[N-]C(=O)NC2=O)c([N+](=O)[O-])c1	ZINC000016215598	182036842	/nfs/dbraw/zinc/03/68/42/182036842.db2.gz	FHPBBTBFVCSEFU-UHFFFAOYSA-N	-2	3	307.222	0.578	50	30		DCEAHL
CN1C(=O)[C@@H](CC(=O)[O-])S/C1=N\N=C\c1ccc(O)cc1[O-]	ZINC000005093756	181202978	/nfs/dbraw/zinc/20/29/78/181202978.db2.gz	QFZUIBCBSXEMAY-NZXBHEJNSA-N	-2	3	323.330	0.836	50	30		DCEAHL
Cc1nnc(=O)[n-]c1NN=Cc1cc([N+](=O)[O-])c([O-])cc1[O-]	ZINC000038827325	183010616	/nfs/dbraw/zinc/01/06/16/183010616.db2.gz	KZECQRQJVLWGFB-UUILKARUSA-N	-3	3	306.238	0.239	50	30		DCEAHL
C=CCn1c2c(c(=O)[n-]c1=S)[C@]([O-])(C(F)(F)F)C(=O)N2	ZINC000100229837	277895654	/nfs/dbraw/zinc/89/56/54/277895654.db2.gz	ZVQMORARCVECMR-SECBINFHSA-N	-2	3	307.253	0.794	50	30		DCEAHL
CCn1cc(/C=C/C(=O)c2c([O-])[n-]c(=O)sc2=O)c(C)n1	ZINC000036619590	395723813	/nfs/dbraw/zinc/72/38/13/395723813.db2.gz	UEMHGEMKOPZURP-SNAWJCMRSA-N	-2	3	307.331	0.923	50	30		DCEAHL
COc1cc(C=NNc2cnnc(=O)[n-]2)cc([N+](=O)[O-])c1[O-]	ZINC000036103561	521993393	/nfs/dbraw/zinc/99/33/93/521993393.db2.gz	UHIUDKDCKYIHQY-UUILKARUSA-N	-2	3	306.238	0.233	50	30		DCEAHL