smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)(C)c1ccc(S(=O)(=O)/N=C2\C=C(SCC(=O)[O-])C(=O)c3ccccc32)cc1	ZINC000001926238	519044377	/nfs/dbraw/zinc/04/43/77/519044377.db2.gz	BXWWOKYIKNEEHJ-PTGBLXJZSA-N	-1	0	443.546	4.060	10	30		IIEERM
CCOc1ccc(/C=C2\S/C(=N\c3ccc(C(=O)[O-])cc3)N(CC)C2=O)cc1OC	ZINC000013659906	520852525	/nfs/dbraw/zinc/85/25/25/520852525.db2.gz	HNUJTWPZGMGSAT-CUNLUVCHSA-N	-1	0	426.494	4.416	10	30		IIEERM
COCCN1C(=O)/C(=C\c2cccn2-c2cccc(C(=O)[O-])c2)S/C1=N/c1ccccc1	ZINC000006288703	523786824	/nfs/dbraw/zinc/78/68/24/523786824.db2.gz	JZLAAKPHSHYBCG-SYECHMLWSA-N	-1	0	447.516	4.426	10	30		IIEERM
C=CCN1C(=O)N/C(=C\c2cc(Cl)c(OCc3ccc(C(=O)[O-])cc3)c(Cl)c2)C1=O	ZINC000038201414	518839140	/nfs/dbraw/zinc/83/91/40/518839140.db2.gz	JNYJQVAJWWGEJE-YVLHZVERSA-N	-1	0	447.274	4.349	10	30		IIEERM
COc1ccccc1/N=C1/S/C(=C\C(=O)[O-])C(=O)N1CCc1c[nH]c2cc(F)ccc12	ZINC000033434080	556564352	/nfs/dbraw/zinc/56/43/52/556564352.db2.gz	PHAAQDXUOLWLOG-MDUOJIKQSA-N	-1	0	439.468	4.090	10	30		IIEERM
C=C(C)C(=O)N(Cc1ccccc1)CP(=O)([O-])CN(Cc1ccccc1)C(=O)C(=C)C	ZINC000003099480	555886696	/nfs/dbraw/zinc/88/66/96/555886696.db2.gz	VRZMMXOVORQHEO-UHFFFAOYSA-N	-1	0	440.480	4.382	10	30		IIEERM
CCOc1ccc(/C=C2/S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)c(OCC)c1	ZINC000103701083	520846859	/nfs/dbraw/zinc/84/68/59/520846859.db2.gz	DMOVDQYBYPLAKU-GTXWLNMASA-N	-1	0	426.494	4.416	10	30		IIEERM
Cn1c2ccccc2s/c1=N\N=C\c1cc(Br)cc(Br)c1[O-]	ZINC000097964072	527118349	/nfs/dbraw/zinc/11/83/49/527118349.db2.gz	NDCGPHQZVGGXIY-KISROBOPSA-N	-1	0	441.148	4.405	10	30		IIEERM
CC(N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(Cl)cc1)c1ccco1	ZINC000012622074	518465664	/nfs/dbraw/zinc/46/56/64/518465664.db2.gz	QYFARPOBUNGVJJ-UDWIEESQSA-N	-1	0	434.861	4.478	10	30		IIEERM
Cc1ccccc1N=C1C=C(NS(=O)(=O)c2ccc(C(=O)[O-])cc2)c2ccccc2C1=O	ZINC000015880067	563018224	/nfs/dbraw/zinc/01/82/24/563018224.db2.gz	QMMIFWYVGNVUCF-YYADALCUSA-N	-1	0	446.484	4.064	10	30		IIEERM
COc1cc(CN=Nc2c(Cl)c(Cl)nc(C(=O)[O-])c2Cl)cc(OC)c1OC	ZINC000009562204	562973299	/nfs/dbraw/zinc/97/32/99/562973299.db2.gz	WRMSMYXOYBHKOG-CGOBSMCZSA-N	-1	0	434.663	4.212	10	30		IIEERM
C=C(C)[C@@H](O)Cc1c([O-])c(CC=C(C)C)c(O)c2c1occ(-c1ccc(O)c(O)c1)c2=O	ZINC000014727610	557145296	/nfs/dbraw/zinc/14/52/96/557145296.db2.gz	RZHIZFURFGRHHQ-IBGZPJMESA-N	-1	0	438.476	4.271	10	30	in-vitro	IIEERM
[O-]c1c(Br)cc(Cl)cc1C=NNC(=Nc1ccccn1)c1ccccn1	ZINC000027475202	569214063	/nfs/dbraw/zinc/21/40/63/569214063.db2.gz	GWZCAMCKWNRPJF-FOKLQQMPSA-N	-1	0	430.693	4.300	10	30		IIEERM
C=C(C)[C@@H](O)Cc1c([O-])c(CC=C(C)C)c2occ(-c3ccc(O)c(O)c3)c(=O)c2c1O	ZINC000014727608	557145380	/nfs/dbraw/zinc/14/53/80/557145380.db2.gz	FSQKKJIBNQATIX-IBGZPJMESA-N	-1	0	438.476	4.271	10	30	in-vitro	IIEERM
CC(C)(C)C(=O)C(=NNc1ccc([N+](=O)[O-])cc1)C(=O)C(F)(F)C(F)(F)C(F)(F)F	ZINC000103626762	557317068	/nfs/dbraw/zinc/31/70/68/557317068.db2.gz	YLJIJZLVEIFJJS-KIBLKLHPSA-N	-1	0	445.291	4.380	10	30		IIEERM
[O-]c1c(Br)cc(C=NNC([S-])=[NH+]c2ccccc2)c(O)c1Br	ZINC000038166568	526322956	/nfs/dbraw/zinc/32/29/56/526322956.db2.gz	ZVUZTONBCNIEEU-REZTVBANSA-N	-1	0	445.136	4.355	10	30		IIEERM
C=C(C)[C@H](O)Cc1c([O-])c(CC=C(C)C)c2occ(-c3ccc(O)c(O)c3)c(=O)c2c1O	ZINC000014727607	557145343	/nfs/dbraw/zinc/14/53/43/557145343.db2.gz	FSQKKJIBNQATIX-LJQANCHMSA-N	-1	0	438.476	4.271	10	30	in-vitro	IIEERM
Cc1ccnc([N-]S(=O)(=O)c2ccc(/N=C/c3ccc(Br)cc3)cc2)n1	ZINC000100146874	569588191	/nfs/dbraw/zinc/58/81/91/569588191.db2.gz	MNPQLGGQSMPYGY-CIAFOILYSA-N	-1	0	431.315	4.099	10	30		IIEERM
O=c1c2c(-c3ccccc3)csc2ncn1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1[O-]	ZINC000038173474	527454787	/nfs/dbraw/zinc/45/47/87/527454787.db2.gz	FLRWJQQAWJEDGI-GZIVZEMBSA-N	-1	0	426.841	4.274	10	30		IIEERM
O=[N+]([O-])c1cc(Br)cc(C=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1[O-]	ZINC000020435718	557016441	/nfs/dbraw/zinc/01/64/41/557016441.db2.gz	GWEYGBARGQEJOT-KPSZGOFPSA-N	-1	0	449.139	4.436	10	30		IIEERM
C=C(C)[C@H](O)Cc1c([O-])c(CC=C(C)C)c(O)c2c1occ(-c1ccc(O)c(O)c1)c2=O	ZINC000014727609	557145437	/nfs/dbraw/zinc/14/54/37/557145437.db2.gz	RZHIZFURFGRHHQ-LJQANCHMSA-N	-1	0	438.476	4.271	10	30	in-vitro	IIEERM