smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1c(Br)c([O-])c(Br)c(O)c1C=Nn1c(-c2ccccc2)n[nH]c1=S	ZINC000003043755	194215924	/nfs/dbraw/zinc/21/59/24/194215924.db2.gz	LIIOXXPNLAVAQU-FBCYGCLPSA-N	-1	2	484.173	4.735	40	30		JJEBLM
O=C([O-])c1ccc(CN2C(=O)/C(=C/c3ccc(O)c([N+](=O)[O-])c3)SC2=Nc2ccccc2)cc1	ZINC000408962337	570086399	/nfs/dbraw/zinc/08/63/99/570086399.db2.gz	HOCBVQFEORAXNG-RNUJJHFSSA-N	-1	2	475.482	4.803	40	30		JJEBLM
CCOc1nnc([N-]S(=O)(=O)c2ccc(/N=C/c3cc(Cl)cc(Cl)c3O)cc2)s1	ZINC000101667900	569802748	/nfs/dbraw/zinc/80/27/48/569802748.db2.gz	MXBKFNYEZZXMMU-AWQFTUOYSA-N	-1	2	473.363	4.501	40	30		JJEBLM
O=C(CC1S/C(=N\c2ccccc2)N(CCc2ccccc2)C1=O)Nc1ccc(C(=O)[O-])cc1	ZINC000020522250	527144310	/nfs/dbraw/zinc/14/43/10/527144310.db2.gz	FPOQSOLHVOMUTQ-UGSMRDLSSA-N	-1	2	473.554	4.588	40	30		JJEBLM
O=C(C[C@@H]1S/C(=N\c2ccccc2)N(CCc2ccccc2)C1=O)Nc1ccc(C(=O)[O-])cc1	ZINC000020522250	527144316	/nfs/dbraw/zinc/14/43/16/527144316.db2.gz	FPOQSOLHVOMUTQ-UGSMRDLSSA-N	-1	2	473.554	4.588	40	30		JJEBLM
CC(=NNc1ccccc1C(=O)[O-])c1cc(C(C)=[NH+]Nc2ccccc2C(=O)[O-])c(C)nc1C	ZINC000039502339	569810207	/nfs/dbraw/zinc/81/02/07/569810207.db2.gz	YOZUTXURSNSBMT-UKNVNEPJSA-N	-1	2	459.506	4.767	40	30		JJEBLM
O=C([O-])CCN1C2=C(C(=O)CCC2)C(c2cc(Cl)c(O)c(Cl)c2)C2=C1CCCC2=O	ZINC000409067969	570117188	/nfs/dbraw/zinc/11/71/88/570117188.db2.gz	RUJJCTDKJWOTNS-UHFFFAOYSA-N	-1	2	450.318	4.587	40	30		JJEBLM
CC(=NNc1ccccc1C(=O)[O-])c1cc(C(C)=[NH+]Nc2ccccc2C(=O)[O-])c(C)nc1C	ZINC000015905920	518465141	/nfs/dbraw/zinc/46/51/41/518465141.db2.gz	YOZUTXURSNSBMT-ODBZBXGJSA-N	-1	2	459.506	4.767	40	30		JJEBLM
[O-]c1c(Cl)cc(Cl)cc1/C=N/N1CCN(/N=C/c2cc(Cl)cc(Cl)c2O)CC1	ZINC000001700723	553983613	/nfs/dbraw/zinc/98/36/13/553983613.db2.gz	DNUZXXAEMRXZRB-WDBPGAOMSA-N	-1	2	462.164	4.697	40	30		JJEBLM
[O-]c1c(Cl)cc(Cl)cc1/C=N\N1CCN(/N=C\c2cc(Cl)cc(Cl)c2O)CC1	ZINC000004990732	554484786	/nfs/dbraw/zinc/48/47/86/554484786.db2.gz	DNUZXXAEMRXZRB-RJVPWCEXSA-N	-1	2	462.164	4.697	40	30		JJEBLM
O=C(CC1S/C(=N\c2ccccc2)N(CCc2ccccc2)C1=O)Nc1ccc(C(=O)[O-])cc1	ZINC000020522252	527185903	/nfs/dbraw/zinc/18/59/03/527185903.db2.gz	FPOQSOLHVOMUTQ-HMHYKHAESA-N	-1	2	473.554	4.588	40	30		JJEBLM
O=C(C[C@H]1S/C(=N\c2ccccc2)N(CCc2ccccc2)C1=O)Nc1ccc(C(=O)[O-])cc1	ZINC000020522252	527185910	/nfs/dbraw/zinc/18/59/10/527185910.db2.gz	FPOQSOLHVOMUTQ-HMHYKHAESA-N	-1	2	473.554	4.588	40	30		JJEBLM
O=C1C(=O)C(c2ccc(Br)cc2)C(=O)C([O-])=C1c1ccc(Br)cc1	ZINC000001708223	553984340	/nfs/dbraw/zinc/98/43/40/553984340.db2.gz	BCQTUZLLEOJZLX-UHFFFAOYSA-N	-1	2	450.082	4.602	40	30		JJEBLM
O=C([O-])c1ccc(NC(=O)CC2S/C(=N/c3cccc(F)c3)N(Cc3ccccc3)C2=O)cc1	ZINC000102406270	130127127	/nfs/dbraw/zinc/12/71/27/130127127.db2.gz	SZRVXLKHDYZIMN-JLGRXMNQSA-N	-1	2	477.517	4.684	40	30		JJEBLM
O=C([O-])c1ccc(NC(=O)C[C@@H]2S/C(=N/c3cccc(F)c3)N(Cc3ccccc3)C2=O)cc1	ZINC000102406270	130127131	/nfs/dbraw/zinc/12/71/31/130127131.db2.gz	SZRVXLKHDYZIMN-JLGRXMNQSA-N	-1	2	477.517	4.684	40	30		JJEBLM
CC(C)(C)c1ccc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2C(=O)[O-])cc1	ZINC000012651629	195076253	/nfs/dbraw/zinc/07/62/53/195076253.db2.gz	JBOIFMQQHDOJRJ-MFKUBSTISA-N	-1	2	496.545	4.837	40	30		JJEBLM
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000408779440	570041029	/nfs/dbraw/zinc/04/10/29/570041029.db2.gz	WVXZUMHCOCIWEF-LFVJCYFKSA-N	-1	2	496.519	4.667	40	30		JJEBLM
O=C([O-])c1ccc(NC(=O)CC2S/C(=N/c3cccc(F)c3)N(Cc3ccccc3)C2=O)cc1	ZINC000102406273	130127158	/nfs/dbraw/zinc/12/71/58/130127158.db2.gz	SZRVXLKHDYZIMN-NHUUCQDUSA-N	-1	2	477.517	4.684	40	30		JJEBLM
O=C([O-])c1ccc(NC(=O)C[C@H]2S/C(=N/c3cccc(F)c3)N(Cc3ccccc3)C2=O)cc1	ZINC000102406273	130127162	/nfs/dbraw/zinc/12/71/62/130127162.db2.gz	SZRVXLKHDYZIMN-NHUUCQDUSA-N	-1	2	477.517	4.684	40	30		JJEBLM
O=C([O-])c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccc2ccccc2c1	ZINC000014359925	555798659	/nfs/dbraw/zinc/79/86/59/555798659.db2.gz	MOKKKCUMGDMIHS-MFKUBSTISA-N	-1	2	490.497	4.693	40	30		JJEBLM
[O-]c1c(Cl)cc(Cl)cc1/C=N/N1CCN(/N=C\c2cc(Cl)cc(Cl)c2O)CC1	ZINC000017422575	556260674	/nfs/dbraw/zinc/26/06/74/556260674.db2.gz	DNUZXXAEMRXZRB-NFXRTZMGSA-N	-1	2	462.164	4.697	40	30		JJEBLM
[O-]c1c(Cl)cc(Cl)cc1/C=N\N1CCN(/N=C/c2cc(Cl)cc(Cl)c2O)CC1	ZINC000017422575	556260677	/nfs/dbraw/zinc/26/06/77/556260677.db2.gz	DNUZXXAEMRXZRB-NFXRTZMGSA-N	-1	2	462.164	4.697	40	30		JJEBLM