smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc(N=C2C=C(Br)C(=O)C(Br)=C2)cc(CN(CC(=O)[O-])CC(=O)[O-])c1[O-]	ZINC000005015085	552491941	/nfs/dbraw/zinc/49/19/41/552491941.db2.gz	DHAYDAWXUHTHPV-UHFFFAOYSA-N	-3	3	516.142	2.885	50	30		KFEAHL
CCOc1ccc([N-]S(=O)(=O)c2ccc(Cl)c(NN=C3C(=O)[N-]C(=S)NC3=O)c2)cc1Br	ZINC000072141287	553644943	/nfs/dbraw/zinc/64/49/43/553644943.db2.gz	YQZRXEPQAYAWMK-UHFFFAOYSA-N	-2	3	560.839	2.601	50	30		KFEAHL
CCOc1ccc([N-]S(=O)(=O)c2ccc(Cl)c(N=Nc3c([O-])[nH]c(=S)[n-]c3=O)c2)cc1Br	ZINC000072141287	553644940	/nfs/dbraw/zinc/64/49/40/553644940.db2.gz	YQZRXEPQAYAWMK-UHFFFAOYSA-N	-3	3	560.839	2.601	50	30		KFEAHL
CCC1=C(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)C(=O)c2c([O-])c(Cl)c(Cl)c([O-])c2C1=O	ZINC000079183223	553666410	/nfs/dbraw/zinc/66/64/10/553666410.db2.gz	CZUNPHDKOQTAAB-ZELDCSPKSA-N	-2	3	633.386	2.547	50	30	biogenic	KFEAHL
O=C([N-]CCCCCCO)C(F)(F)C(F)(F)O[C@@](F)(C(=O)[N-]CCCCCCO)C(F)(F)F	ZINC000102055257	554872585	/nfs/dbraw/zinc/87/25/85/554872585.db2.gz	NJCXFRNRSUAAJQ-INIZCTEOSA-N	-2	3	504.415	2.797	50	30		KFEAHL
O=C([N-]CCCCCCO)C(F)(F)C(F)(F)O[C@](F)(C(=O)[N-]CCCCCCO)C(F)(F)F	ZINC000102055261	554872606	/nfs/dbraw/zinc/87/26/06/554872606.db2.gz	NJCXFRNRSUAAJQ-MRXNPFEDSA-N	-2	3	504.415	2.797	50	30		KFEAHL
CCOC(=O)[C@]([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F)([N-]S(=O)(=O)c1ccccc1)C(F)(F)F	ZINC000102056072	554872856	/nfs/dbraw/zinc/87/28/56/554872856.db2.gz	YMHLCCDNHPJULT-LBPRGKRZSA-N	-2	3	522.317	2.736	50	30		KFEAHL
CCOC(=O)[C@@]([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F)([N-]S(=O)(=O)c1ccccc1)C(F)(F)F	ZINC000102056080	554872874	/nfs/dbraw/zinc/87/28/74/554872874.db2.gz	YMHLCCDNHPJULT-GFCCVEGCSA-N	-2	3	522.317	2.736	50	30		KFEAHL
COC(=O)C[C@H](c1ccc(C(=O)[O-])cc1)C1=C([O-])C([O-])=C([C@H](CC(=O)OC)c2ccc(C(=O)[O-])cc2)C(=O)C1=O	ZINC000218089735	1059487954	/nfs/dbraw/zinc/48/79/54/1059487954.db2.gz	PMXZPAQTRXKSQB-QZTJIDSGSA-N	-4	3	552.488	2.853	50	30		KFEAHL
COC(=O)C[C@@H](c1ccc(C(=O)[O-])cc1)C1=C([O-])C([O-])=C([C@@H](CC(=O)OC)c2ccc(C(=O)[O-])cc2)C(=O)C1=O	ZINC000218089896	1059487803	/nfs/dbraw/zinc/48/78/03/1059487803.db2.gz	PMXZPAQTRXKSQB-ROUUACIJSA-N	-4	3	552.488	2.853	50	30		KFEAHL
O=[N+]([O-])c1cc(S(=O)(=O)NCc2ccco2)cc2c1-c1cc([N+](=O)[O-])c(S(=O)(=O)[N-]Cc3ccco3)cc1/C2=N\[O-]	ZINC000585145544	1059050191	/nfs/dbraw/zinc/05/01/91/1059050191.db2.gz	HZFZQUSOXCRATB-WNAAXNPUSA-N	-2	3	603.547	2.853	50	30		KFEAHL
COc1ccc(NC(C)=C2C(=O)C=C3Oc4c(c([O-])c(C)c(O)c4C(C)=O)[C@@]3(C)C2=O)cc1-c1nn[n-]n1	ZINC000824742795	1059475479	/nfs/dbraw/zinc/47/54/79/1059475479.db2.gz	QOVPTYQPGHTJGX-HYSUNIORSA-N	-2	3	517.498	2.869	50	30		KFEAHL
COc1ccc(NC(C)=C2C(=O)C=C3Oc4c(c([O-])c(C)c(O)c4C(C)=O)[C@@]3(C)C2=O)cc1-c1nnn[n-]1	ZINC000824742795	1059475470	/nfs/dbraw/zinc/47/54/70/1059475470.db2.gz	QOVPTYQPGHTJGX-HYSUNIORSA-N	-2	3	517.498	2.869	50	30		KFEAHL
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)Nc3ccccc3Cc3nn[n-]n3)C1=O)O2	ZINC000828237930	1059554644	/nfs/dbraw/zinc/55/46/44/1059554644.db2.gz	DNXFFNAFKVPFIS-CTSWPSOHSA-N	-2	3	501.499	2.785	50	30		KFEAHL
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)Nc3ccccc3Cc3nnn[n-]3)C1=O)O2	ZINC000828237930	1059554624	/nfs/dbraw/zinc/55/46/24/1059554624.db2.gz	DNXFFNAFKVPFIS-CTSWPSOHSA-N	-2	3	501.499	2.785	50	30		KFEAHL
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(C(C)=Nc3cc(-c4nnn(CCCC(=O)[O-])n4)ccc3[O-])C1=O)O2	ZINC000828512152	1059554911	/nfs/dbraw/zinc/55/49/11/1059554911.db2.gz	WLWWLZZEUXDCMS-BCMZQPROSA-N	-3	3	589.561	2.905	50	30		KFEAHL