smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])CCNS(=O)(=O)c1ccc(C(=O)/C=C/c2ccc(C(=O)[O-])cc2)cc1	ZINC000013366297	527592383	/nfs/dbraw/zinc/59/23/83/527592383.db2.gz	DPNHOKAQMGCXON-XCVCLJGOSA-N	-2	0	403.412	2.034	50	30		HEEARL
Cc1n[n-]c(N/N=C/c2cc(Br)c([O-])c(Br)c2)nc1=O	ZINC000016696097	558801206	/nfs/dbraw/zinc/80/12/06/558801206.db2.gz	ZOPWSQAEUOGBNM-LNKIKWGQSA-N	-2	0	403.034	2.150	50	30		HEEARL
O=C([O-])/C=C\C(=O)Nc1ccccc1C#Cc1ccccc1NC(=O)/C=C\C(=O)[O-]	ZINC000032931804	527548701	/nfs/dbraw/zinc/54/87/01/527548701.db2.gz	CFCLGBXKXAJTNN-XSYHWHKQSA-N	-2	0	404.378	2.245	50	30	biogenic	HEEARL
O=C([O-])/C=C/C(=O)Nc1ccccc1C#Cc1ccccc1NC(=O)/C=C/C(=O)[O-]	ZINC000004681191	558893848	/nfs/dbraw/zinc/89/38/48/558893848.db2.gz	CFCLGBXKXAJTNN-PHEQNACWSA-N	-2	0	404.378	2.245	50	30		HEEARL
Cc1ccccc1N1C(=O)C(=NNc2ccc(S(=O)(=O)[O-])cc2)C(=O)[N-]C1=S	ZINC000016309575	569031276	/nfs/dbraw/zinc/03/12/76/569031276.db2.gz	WKHMNSNUCATYOO-ZHZULCJRSA-N	-2	0	418.456	2.298	50	30		HEEARL
O=C([O-])c1cc(C(c2ccc(O)c(C(=O)[O-])c2)=C2C=CC(=O)C(C(=O)[O-])=C2)ccc1O	ZINC000003833863	291212813	/nfs/dbraw/zinc/21/28/13/291212813.db2.gz	GIXWDMTZECRIJT-UHFFFAOYSA-N	-3	0	422.345	2.446	50	30	in-vitro	HEEARL
CN(CCN(C)/N=C/c1cc([N+](=O)[O-])ccc1[O-])/N=C/c1cc([N+](=O)[O-])ccc1[O-]	ZINC000002897286	557424355	/nfs/dbraw/zinc/42/43/55/557424355.db2.gz	GVHMUQBQOFUZJN-AYKLPDECSA-N	-2	0	416.394	2.146	50	30		HEEARL
CCCCCCCCCCCCOC(=O)CNC(=O)C[C@@H](C(=O)[O-])S(=O)(=O)[O-]	ZINC000097972976	558998061	/nfs/dbraw/zinc/99/80/61/558998061.db2.gz	SLCFKMBFDGWMLZ-HNNXBMFYSA-N	-2	0	423.528	2.298	50	30		HEEARL
O=c1c(N=Nc2cccc3c(=O)[nH][n-]c(=O)c23)c(-c2ccccc2)[n-]n1-c1ccccc1	ZINC000252618411	559278454	/nfs/dbraw/zinc/27/84/54/559278454.db2.gz	LGAUPFRHNGMZDU-UHFFFAOYSA-N	-2	0	424.420	2.435	50	30		HEEARL
N#CCCN1CCN(c2ccc([N-]S(=O)(=O)c3cccs3)cc2C(=O)[O-])CC1	ZINC000085593024	560751597	/nfs/dbraw/zinc/75/15/97/560751597.db2.gz	VTFDPIQBTWOXKG-UHFFFAOYSA-N	-2	0	420.516	2.283	50	30		HEEARL
C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1OC	ZINC000002990970	560732591	/nfs/dbraw/zinc/73/25/91/560732591.db2.gz	DCURZTPFMQQOQP-LFIBNONCSA-N	-2	0	420.377	2.072	50	30		HEEARL
CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)C(=O)C=C([O-])c2ccc(C)cc2)cc1	ZINC000101355072	560792254	/nfs/dbraw/zinc/79/22/54/560792254.db2.gz	ZVNBFMUKGTYHFF-WQRHYEAKSA-N	-2	0	402.428	2.083	50	30		HEEARL
O=c1c(N=Nc2cccc3c(=O)[nH][n-]c(=O)c23)c(-c2ccccc2)[n-]n1-c1ccccc1	ZINC000008398049	557786353	/nfs/dbraw/zinc/78/63/53/557786353.db2.gz	LGAUPFRHNGMZDU-QQTULTPQSA-N	-2	0	424.420	2.435	50	30		HEEARL
CCOC(=O)C(Cl)=N[N-]c1cc(-c2c(C)n(C)n(-c3ccccc3)c2=O)[n-]n1	ZINC000252516291	569292132	/nfs/dbraw/zinc/29/21/32/569292132.db2.gz	RIHHAOIJJLYWCH-UHFFFAOYSA-N	-2	0	402.842	2.402	50	30		HEEARL
O=S(=O)([O-])c1cc(O)c2c(c1)cc(S(=O)(=O)[O-])cc2/N=C/c1ccccc1O	ZINC000001569576	557272879	/nfs/dbraw/zinc/27/28/79/557272879.db2.gz	DUCCKQSNXPFEGT-GIJQJNRQSA-N	-2	0	423.424	2.495	50	30	in-vitro	HEEARL
Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1N=Nc1ccc(S(=O)(=O)[O-])cc1	ZINC000013574778	558543190	/nfs/dbraw/zinc/54/31/90/558543190.db2.gz	QCSGRCDUEFHUID-SDXDJHTJSA-N	-2	0	403.376	2.032	50	30		HEEARL
CCCCCCCCCCCCOC(=O)CNC(=O)C[C@H](C(=O)[O-])S(=O)(=O)[O-]	ZINC000097972977	558998073	/nfs/dbraw/zinc/99/80/73/558998073.db2.gz	SLCFKMBFDGWMLZ-OAHLLOKOSA-N	-2	0	423.528	2.298	50	30		HEEARL
Cc1n[n-]c(N/N=C/c2cc(Br)cc(Br)c2[O-])nc1=O	ZINC000004158867	557521254	/nfs/dbraw/zinc/52/12/54/557521254.db2.gz	RVGUEXQSLBDGML-LNKIKWGQSA-N	-2	0	403.034	2.150	50	30		HEEARL