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]1CC(N=Nc2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2[N+](=O)[O-])CC(C)(C)C1	ZINC000012604897	195050176	/nfs/dbraw/zinc/05/01/76/195050176.db2.gz	KDEVGRKDCVJUFA-WYOZQYPVSA-N	-1	1	464.975	5.663	10	30		JKEEMM
O=C([O-])CCCCCCCCCCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1ccccc1	ZINC000020315074	555770131	/nfs/dbraw/zinc/77/01/31/555770131.db2.gz	GRFYIVSRPRVUMQ-VWLOTQADSA-N	-1	1	463.574	5.860	10	30		JKEEMM
CCCCCCCCCCCCCCCCCCO[P@](=O)([O-])OCC[PH](C)(C)C	ZINC000071788546	569698398	/nfs/dbraw/zinc/69/83/98/569698398.db2.gz	HFJUFGWPIWPQOJ-UHFFFAOYSA-N	-1	1	454.613	8.021	10	30		JKEEMM
CC1(C)SC(=S)N(N=Cc2ccco2)[C@@H]1N([O-])C(=O)Nc1ccc(Cl)c(Cl)c1	ZINC000252622991	570087715	/nfs/dbraw/zinc/08/77/15/570087715.db2.gz	OHKLIOWMGRBWJC-CQSZACIVSA-N	-1	1	459.380	5.282	10	30		JKEEMM
CCC(N=Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1[N+](=O)[O-])c1ccccc1	ZINC000033385383	520179681	/nfs/dbraw/zinc/17/96/81/520179681.db2.gz	JZEGNOVEHOMBIJ-FCDQGJHFSA-N	-1	1	458.927	5.275	10	30		JKEEMM
COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(C=O)c(O)c([O-])cc5[C@]4(C)CC[C@@]3(C)[C@@H]2C1	ZINC000035880869	524011883	/nfs/dbraw/zinc/01/18/83/524011883.db2.gz	HFOZJSCLBUTFCX-NLVUKCNFSA-N	-1	1	494.628	5.877	10	30	biogenic	JKEEMM
COc1ccc(C(=O)C2=C([O-])C(=O)N(c3cccc(C(F)(F)F)c3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000020248047	555742473	/nfs/dbraw/zinc/74/24/73/555742473.db2.gz	KDADDZQSBITSGX-NRFANRHFSA-N	-1	1	498.413	5.405	10	30		JKEEMM
O=C([O-])CCCCCCCCCCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@H]1c1ccccc1	ZINC000020315078	555770216	/nfs/dbraw/zinc/77/02/16/555770216.db2.gz	GRFYIVSRPRVUMQ-RUZDIDTESA-N	-1	1	463.574	5.860	10	30		JKEEMM
O=C(CCC/C(=N/[O-])[C@@H](C(=O)c1ccccc1)c1ccccc1)Nc1ccc(Cl)cc1Cl	ZINC000048547579	569846453	/nfs/dbraw/zinc/84/64/53/569846453.db2.gz	UEUWTRRXJVCQDJ-YUFKADFFSA-N	-1	1	469.368	6.599	10	30		JKEEMM
O=C(C1=C([O-])C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1	ZINC000100439669	569761273	/nfs/dbraw/zinc/76/12/73/569761273.db2.gz	QDOLEKHYRPPHEC-LCPUNJGISA-N	-1	1	468.387	5.240	10	30		JKEEMM
O=C(CCC/C(=N/[O-])[C@H](C(=O)c1ccccc1)c1ccccc1)Nc1ccc(Cl)cc1Cl	ZINC000048547581	569846564	/nfs/dbraw/zinc/84/65/64/569846564.db2.gz	UEUWTRRXJVCQDJ-DJZNWEJSSA-N	-1	1	469.368	6.599	10	30		JKEEMM
O=C(C1=C([O-])C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1	ZINC000100439673	569761241	/nfs/dbraw/zinc/76/12/41/569761241.db2.gz	QDOLEKHYRPPHEC-GOBJLOIFSA-N	-1	1	468.387	5.240	10	30		JKEEMM
O=C(C1=C([O-])C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1	ZINC000100439682	569761264	/nfs/dbraw/zinc/76/12/64/569761264.db2.gz	QPLTVTJDBPWAJS-NHFXJNLRSA-N	-1	1	492.280	6.639	10	30		JKEEMM
O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1N=NCc1cccc(C(F)(F)F)c1	ZINC000012614081	195054547	/nfs/dbraw/zinc/05/45/47/195054547.db2.gz	GLGQMKABWLAUTN-BRJLIKDPSA-N	-1	1	498.870	5.514	10	30		JKEEMM
COc1cc(C=Nn2c(C)n[n-]c2=S)ccc1OCc1c(Cl)ccc(Cl)c1Cl	ZINC000033346103	522011395	/nfs/dbraw/zinc/01/13/95/522011395.db2.gz	WIEDINLSRCQTHM-UYOCIXKTSA-N	-1	1	457.770	5.679	10	30		JKEEMM
O=[N+]([O-])c1ccc(N=NCc2c(Cl)cccc2Cl)c(S(=O)(=O)[N-]c2ccccc2Cl)c1	ZINC000009373160	527357880	/nfs/dbraw/zinc/35/78/80/527357880.db2.gz	LWCVYRWUUGUXBN-FOKLQQMPSA-N	-1	1	499.763	5.802	10	30		JKEEMM
COc1ccc([C@@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC	ZINC000033583087	563110719	/nfs/dbraw/zinc/11/07/19/563110719.db2.gz	WSHNDEMDKDTFTJ-JOCHJYFZSA-N	-1	1	490.537	5.306	10	30		JKEEMM
COc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C([O-])C(=O)N2c2nc3ccc(C)cc3s2)cc1OC	ZINC000033583087	563110720	/nfs/dbraw/zinc/11/07/20/563110720.db2.gz	WSHNDEMDKDTFTJ-JOCHJYFZSA-N	-1	1	490.537	5.306	10	30		JKEEMM
COc1ccc(C=C2SC(=S)[N-]C2=O)cc1CSc1nc(C(F)(F)F)cc(C)c1C#N	ZINC000033683812	569630662	/nfs/dbraw/zinc/63/06/62/569630662.db2.gz	MGAVMNPXNNXYLC-VIZOYTHASA-N	-1	1	481.546	5.911	10	30		JKEEMM
Cc1ccc(S(=O)(=O)[N-]C(=O)N(Cc2ccccc2)Cc2ccc(C(C)(C)C)cc2)cc1	ZINC000020368264	525484214	/nfs/dbraw/zinc/48/42/14/525484214.db2.gz	NVYAJANXZNLIFJ-UHFFFAOYSA-N	-1	1	450.604	5.598	10	30		JKEEMM
Cc1ccc(S(=O)(=O)N=C([O-])N(Cc2ccccc2)Cc2ccc(C(C)(C)C)cc2)cc1	ZINC000020368264	525484220	/nfs/dbraw/zinc/48/42/20/525484220.db2.gz	NVYAJANXZNLIFJ-UHFFFAOYSA-N	-1	1	450.604	5.598	10	30		JKEEMM
CCOc1ccc(/N=C/c2cc(Br)ccc2[N-]S(=O)(=O)c2ccc(C)cc2)cc1	ZINC000020176296	555681981	/nfs/dbraw/zinc/68/19/81/555681981.db2.gz	QNFDQUFEOARUQB-BUVRLJJBSA-N	-1	1	473.392	5.708	10	30		JKEEMM
CC1(C)SC(=S)N(N=Cc2ccco2)[C@H]1N([O-])C(=O)Nc1ccc(Cl)c(Cl)c1	ZINC000003092618	554425853	/nfs/dbraw/zinc/42/58/53/554425853.db2.gz	OHKLIOWMGRBWJC-AWEZNQCLSA-N	-1	1	459.380	5.282	10	30		JKEEMM
COc1ccc([C@H]2C(=C([O-])c3ccc(C)o3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC	ZINC000033583085	563110716	/nfs/dbraw/zinc/11/07/16/563110716.db2.gz	WSHNDEMDKDTFTJ-QFIPXVFZSA-N	-1	1	490.537	5.306	10	30		JKEEMM
COc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C([O-])C(=O)N2c2nc3ccc(C)cc3s2)cc1OC	ZINC000033583085	563110717	/nfs/dbraw/zinc/11/07/17/563110717.db2.gz	WSHNDEMDKDTFTJ-QFIPXVFZSA-N	-1	1	490.537	5.306	10	30		JKEEMM
CC(N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1Cl)c1cc2ccccc2o1	ZINC000033563689	518464823	/nfs/dbraw/zinc/46/48/23/518464823.db2.gz	HWKNBFUCAFDIOC-ZVHZXABRSA-N	-1	1	484.921	5.631	10	30		JKEEMM
COc1cc(/C=C2\S/C(=N/c3ccccc3C)NC2=O)c(Br)c(Br)c1[O-]	ZINC000033293493	521967898	/nfs/dbraw/zinc/96/78/98/521967898.db2.gz	RRSVJHYEVAHBQP-JYRVWZFOSA-N	-1	1	498.196	5.126	10	30		JKEEMM
COc1ccc(C(=O)C2=C([O-])C(=O)N(c3cccc(C(F)(F)F)c3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000020248044	555742464	/nfs/dbraw/zinc/74/24/64/555742464.db2.gz	KDADDZQSBITSGX-OAQYLSRUSA-N	-1	1	498.413	5.405	10	30		JKEEMM
O=C(C1=C([O-])C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1	ZINC000100439689	569761175	/nfs/dbraw/zinc/76/11/75/569761175.db2.gz	QPLTVTJDBPWAJS-YDJIHCHBSA-N	-1	1	492.280	6.639	10	30		JKEEMM