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@H](Cn1cc(C#N)c(=O)[n-]c1=O)[NH+]1CCOCC1	ZINC000409440214	353927908	/nfs/dbraw/zinc/92/79/08/353927908.db2.gz	KASLKTLNAWUGCW-SECBINFHSA-N	0	2	264.285	-0.459	40	30		CBEBLN
C[C@@H](S)C(=O)[C@@H]([NH3+])C(=O)N1CSC[C@H]1C(=O)[O-]	ZINC000095889612	419472794	/nfs/dbraw/zinc/47/27/94/419472794.db2.gz	FGCPIEWQUQDLDI-NGJCXOISSA-N	0	2	278.355	-0.813	40	30		CBEBLN
CS(=O)(=O)[C@H](CO)/C(=N/O)c1ccc(N)cc1	ZINC000096524640	419472499	/nfs/dbraw/zinc/47/24/99/419472499.db2.gz	HSSFWDORVINMOJ-UUOLZROSSA-N	0	2	258.299	-0.147	40	30		CBEBLN
C[C@@H](Cn1cc(C#N)c(=O)[n-]c1=O)[NH+]1CCOCC1	ZINC000409440219	353927783	/nfs/dbraw/zinc/92/77/83/353927783.db2.gz	KASLKTLNAWUGCW-VIFPVBQESA-N	0	2	264.285	-0.459	40	30		CBEBLN
COc1ccc(-n2nc(/C(N)=N/O)c(=O)[nH]c2=O)cc1	ZINC000006289788	170188758	/nfs/dbraw/zinc/18/87/58/170188758.db2.gz	ZHQWZQWXXIPGCK-UHFFFAOYSA-N	0	2	277.240	-0.976	40	30		CBEBLN
C[C@H](S)C(=O)[C@@H]([NH3+])C(=O)N1CSC[C@H]1C(=O)[O-]	ZINC000095889611	419476600	/nfs/dbraw/zinc/47/66/00/419476600.db2.gz	FGCPIEWQUQDLDI-HCWXCVPCSA-N	0	2	278.355	-0.813	40	30		CBEBLN
CC1=CC(=O)C(=Cn2c(=O)cc(O)[nH]c2=S)C(=O)O1	ZINC000005757604	372756553	/nfs/dbraw/zinc/75/65/53/372756553.db2.gz	YNKZDUITDQXCID-XQRVVYSFSA-N	0	2	280.261	-0.055	40	30		CBEBLN
CCCN(CCC)C(=S)NN=C1C(=O)NC(=O)NC1=O	ZINC000006138610	170179001	/nfs/dbraw/zinc/17/90/01/170179001.db2.gz	MXVPFIZTKDDRAY-UHFFFAOYSA-N	0	2	299.356	-0.295	40	30		CBEBLN
COc1c(O)ccc(C=NNc2nncn2N)c1[N+](=O)[O-]	ZINC000408720521	420235205	/nfs/dbraw/zinc/23/52/05/420235205.db2.gz	SQCCYJIDKSDQRC-UUILKARUSA-N	0	2	293.243	0.060	40	30		CBEBLN
Nc1ccc(Cl)cc1NN=C1NNC(=O)C1=O	ZINC000016385168	351344106	/nfs/dbraw/zinc/34/41/06/351344106.db2.gz	YJHGURGSOCPZGC-UHFFFAOYSA-N	0	2	253.649	-0.149	40	30		CBEBLN
CNC(NC)/[NH+]=C1/N(C)C(C)(C)[P@](=O)([O-])N1C	ZINC000104313483	351790155	/nfs/dbraw/zinc/79/01/55/351790155.db2.gz	HFUUVNATNQAXQK-WQLSENKSSA-N	0	2	263.282	-0.137	40	30		CBEBLN
Cc1nnc(NN=Cc2cc([N+](=O)[O-])ccc2O)n1N	ZINC000408720499	420235532	/nfs/dbraw/zinc/23/55/32/420235532.db2.gz	RSTYTCKJWAQOKH-LFYBBSHMSA-N	0	2	277.244	0.360	40	30		CBEBLN
Cc1nnc(NN=Cc2cccc([N+](=O)[O-])c2O)n1N	ZINC000408719277	420236240	/nfs/dbraw/zinc/23/62/40/420236240.db2.gz	BJXUQTCCTIFDMJ-LFYBBSHMSA-N	0	2	277.244	0.360	40	30		CBEBLN
NC(=S)NN=C1C(=O)CC(=O)c2[nH]c(=O)ccc21	ZINC000104089204	303353712	/nfs/dbraw/zinc/35/37/12/303353712.db2.gz	NDQHUSQVYTXDEO-UKTHLTGXSA-N	0	2	264.266	-0.037	40	30		CBEBLN
CS(=O)(=O)[C@@H](CO)/C(=N/O)c1ccc(N)cc1	ZINC000096524639	419475621	/nfs/dbraw/zinc/47/56/21/419475621.db2.gz	HSSFWDORVINMOJ-QTLFRQQHSA-N	0	2	258.299	-0.147	40	30		CBEBLN
COC(=O)CNC(=O)[C@H](CS)NC(=O)C(F)(F)F	ZINC000004352768	351318007	/nfs/dbraw/zinc/31/80/07/351318007.db2.gz	CXZMJKWCYBWNTN-BYPYZUCNSA-N	0	2	288.247	-0.748	40	30		CBEBLN
Cc1nc2ccccc2c(=O)n1N=C1C(=O)NC(=O)NC1=O	ZINC000016363337	351343917	/nfs/dbraw/zinc/34/39/17/351343917.db2.gz	OJJURLJJBWHIMA-UHFFFAOYSA-N	0	2	299.246	-0.521	40	30		CBEBLN
Cc1ccc(S(=O)(=O)N=C(O)NN=C(N)N)cc1	ZINC000019418659	351348812	/nfs/dbraw/zinc/34/88/12/351348812.db2.gz	LYSLVHOSLSMZKI-UHFFFAOYSA-N	0	2	271.302	-0.415	40	30		CBEBLN
C#CC[NH+](C)C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNS(C)(=O)=O	ZINC000020503931	351353449	/nfs/dbraw/zinc/35/34/49/351353449.db2.gz	SKRPBSTWXBATNS-MELADBBJSA-N	0	2	299.440	-0.189	40	30	biogenic,in-vitro	CBEBLN
CC1=CC(=O)C(=Cn2c(=O)cc(O)[nH]c2=S)C(=O)O1	ZINC000005855710	372755652	/nfs/dbraw/zinc/75/56/52/372755652.db2.gz	YNKZDUITDQXCID-GQCTYLIASA-N	0	2	280.261	-0.467	40	30		CBEBLN
CC1=CC(=O)C(=Cn2c(O)cc(=O)[nH]c2=S)C(=O)O1	ZINC000005855710	372755662	/nfs/dbraw/zinc/75/56/62/372755662.db2.gz	YNKZDUITDQXCID-GQCTYLIASA-N	0	2	280.261	-0.467	40	30		CBEBLN
NC(=S)NN=C1C(=O)CC(=O)c2[nH]c(=O)ccc21	ZINC000104089208	303353265	/nfs/dbraw/zinc/35/32/65/303353265.db2.gz	NDQHUSQVYTXDEO-LCYFTJDESA-N	0	2	264.266	-0.037	40	30		CBEBLN
CCOC(=O)c1[nH]cnc1NN=C(C(N)=O)C(N)=S	ZINC000004476049	351319470	/nfs/dbraw/zinc/31/94/70/351319470.db2.gz	HFRKFJLEZUCBSZ-CPSFFCFKSA-N	0	2	284.301	-0.874	40	30		CBEBLN
Nn1cnnc1N=NCc1ccc(O)c([N+](=O)[O-])c1	ZINC000408892097	420235834	/nfs/dbraw/zinc/23/58/34/420235834.db2.gz	BBPLQIQQBCPXHL-WCIBSUBMSA-N	0	2	263.217	0.052	40	30		CBEBLN