smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOC(=O)CCS(=O)(=O)Nc1ccc(O)cc1C(=O)[O-]	ZINC000049064164	669944703	/nfs/dbraw/zinc/94/47/03/669944703.db2.gz	JHHGRZRCPBLIMM-UHFFFAOYSA-N	-1	0	317.319	0.785	10	10		DCCERM
COc1ccc(N2CCN(C(=O)Cc3nnn[n-]3)CC2)cc1	ZINC000408504547	534008354	/nfs/dbraw/zinc/00/83/54/534008354.db2.gz	YOAFBBDIXBBPRJ-UHFFFAOYSA-N	-1	0	302.338	0.100	10	10		DCCERM
CS(=O)(=O)N[C@@H]1CCN(Cc2ccc(F)c(F)c2[O-])C1	ZINC000703484345	667092365	/nfs/dbraw/zinc/09/23/65/667092365.db2.gz	XONGCCONFPRPCE-SECBINFHSA-N	-1	0	306.334	0.794	10	10		DCCERM
C[C@@H](NC(=O)C(O)=C1SC(=S)[N-]C1=O)c1ccccc1	ZINC000198720511	395833609	/nfs/dbraw/zinc/83/36/09/395833609.db2.gz	GSQHZOIFZZDYIS-XCBNKYQSSA-N	-1	0	308.384	0.949	10	10		DCCERM
CS(=O)(=O)N[C@H]1CCN(Cc2cc(F)cc(F)c2[O-])C1	ZINC000708386424	939420110	/nfs/dbraw/zinc/42/01/10/939420110.db2.gz	VAPTTXXQDRLVHN-JTQLQIEISA-N	-1	0	306.334	0.794	10	10		DCCERM
O=C1N[C@@H](c2cc(Cl)cc([N+](=O)[O-])c2[O-])N2CCOC[C@H]12	ZINC000093884782	304680730	/nfs/dbraw/zinc/68/07/30/304680730.db2.gz	RTKXYQCEEVZZQN-MWLCHTKSSA-N	-1	0	313.697	0.783	10	10		DCCERM
CS(=O)(=O)N[C@H]1CCN(Cc2ccc(F)c(F)c2[O-])C1	ZINC000703484346	667092015	/nfs/dbraw/zinc/09/20/15/667092015.db2.gz	XONGCCONFPRPCE-VIFPVBQESA-N	-1	0	306.334	0.794	10	10		DCCERM
O=C1N[C@H](c2cc(Cl)cc([N+](=O)[O-])c2[O-])N2CCOC[C@H]12	ZINC000093884783	395739570	/nfs/dbraw/zinc/73/95/70/395739570.db2.gz	RTKXYQCEEVZZQN-KOLCDFICSA-N	-1	0	313.697	0.783	10	10		DCCERM
COC(=O)CCCS(=O)(=O)Nc1ccc(O)cc1C(=O)[O-]	ZINC000049062078	658433597	/nfs/dbraw/zinc/43/35/97/658433597.db2.gz	KXDMCJVMUWMCNU-UHFFFAOYSA-N	-1	0	317.319	0.785	10	10		DCCERM
CCOC(=O)CCS(=O)(=O)Nc1ccc(O)c(C(=O)[O-])c1	ZINC000049064050	395827734	/nfs/dbraw/zinc/82/77/34/395827734.db2.gz	DQYAAFMRDDLGEC-UHFFFAOYSA-N	-1	0	317.319	0.785	10	10		DCCERM
COC(=O)CCS(=O)(=O)Nc1ccc(O)c(C(=O)[O-])c1	ZINC000049063142	669944748	/nfs/dbraw/zinc/94/47/48/669944748.db2.gz	LRWMGHHSNRURLH-UHFFFAOYSA-N	-1	0	303.292	0.395	10	10		DCCERM
O=C1N[C@H](c2cc(Cl)cc([N+](=O)[O-])c2[O-])N2CCOC[C@@H]12	ZINC000093884785	395739515	/nfs/dbraw/zinc/73/95/15/395739515.db2.gz	RTKXYQCEEVZZQN-ONGXEEELSA-N	-1	0	313.697	0.783	10	10		DCCERM
COC(=O)c1c(O)c([O-])cc2oc3c(c(=O)c21)CO[C@](C)(O)C3	ZINC000225447898	291995220	/nfs/dbraw/zinc/99/52/20/291995220.db2.gz	ASPYFUBXNRBCEV-HNNXBMFYSA-N	-1	0	322.269	0.772	10	10	biogenic	DCCERM
O=C(CN1CC[NH+](Cc2ccccc2O)CC1)N1CCOCC1	ZINC000179553837	396227736	/nfs/dbraw/zinc/22/77/36/396227736.db2.gz	YMTYSUHWWWXBOP-UHFFFAOYSA-N	-1	0	319.405	0.369	10	10		DCCERM
CCN1C(=O)/C(=C2/SCC(=O)N2CC(=O)[O-])SC1=S	ZINC000095937960	285150243	/nfs/dbraw/zinc/15/02/43/285150243.db2.gz	ZWDXGFNMAMHQIR-CLFYSBASSA-N	-1	0	318.401	0.696	10	10		DCCERM
CC[C@H](O)CN1CCN(C(=O)c2ccc(C)c(O)c2O)CC1	ZINC000179484994	396227711	/nfs/dbraw/zinc/22/77/11/396227711.db2.gz	BNUULDFMINHAIA-LBPRGKRZSA-N	-1	0	308.378	0.935	10	10		DCCERM
CS(=O)(=O)N[C@@H]1CCN(Cc2cc(F)cc(F)c2[O-])C1	ZINC000708386431	939420298	/nfs/dbraw/zinc/42/02/98/939420298.db2.gz	VAPTTXXQDRLVHN-SNVBAGLBSA-N	-1	0	306.334	0.794	10	10		DCCERM
CC[C@@H](O)CN1CCN(C(=O)c2ccc(C)c(O)c2O)CC1	ZINC000179485002	396227762	/nfs/dbraw/zinc/22/77/62/396227762.db2.gz	BNUULDFMINHAIA-GFCCVEGCSA-N	-1	0	308.378	0.935	10	10		DCCERM
O=C1N[C@@H](c2cc(Cl)cc([N+](=O)[O-])c2[O-])N2CCOC[C@@H]12	ZINC000093884784	304680724	/nfs/dbraw/zinc/68/07/24/304680724.db2.gz	RTKXYQCEEVZZQN-GXSJLCMTSA-N	-1	0	313.697	0.783	10	10		DCCERM
COC(=O)c1c(O)c([O-])cc2oc3c(c(=O)c21)CO[C@@](C)(O)C3	ZINC000225447931	291995226	/nfs/dbraw/zinc/99/52/26/291995226.db2.gz	ASPYFUBXNRBCEV-OAHLLOKOSA-N	-1	0	322.269	0.772	10	10	biogenic	DCCERM
C[C@H](NC(=O)C(O)=C1SC(=S)[N-]C1=O)c1ccccc1	ZINC000198720502	395833520	/nfs/dbraw/zinc/83/35/20/395833520.db2.gz	GSQHZOIFZZDYIS-XVKPBYJWSA-N	-1	0	308.384	0.949	10	10		DCCERM
C[C@H](NC(=O)C(O)=C1SC(=S)[N-]C1=O)c1ccccc1	ZINC000198720474	395833585	/nfs/dbraw/zinc/83/35/85/395833585.db2.gz	GSQHZOIFZZDYIS-OIBJUYFYSA-N	-1	0	308.384	0.949	10	10		DCCERM
C[C@@H](NC(=O)C(O)=C1SC(=S)[N-]C1=O)c1ccccc1	ZINC000198720491	395833688	/nfs/dbraw/zinc/83/36/88/395833688.db2.gz	GSQHZOIFZZDYIS-GMSGAONNSA-N	-1	0	308.384	0.949	10	10		DCCERM
COC(=O)CCCS(=O)(=O)Nc1ccc(O)c(C(=O)[O-])c1	ZINC000049061973	395827961	/nfs/dbraw/zinc/82/79/61/395827961.db2.gz	DGKPMYBBXFWDCK-UHFFFAOYSA-N	-1	0	317.319	0.785	10	10		DCCERM