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-])c1O	ZINC000005015085	552491934	/nfs/dbraw/zinc/49/19/34/552491934.db2.gz	DHAYDAWXUHTHPV-UHFFFAOYSA-N	-2	0	516.142	2.885	50	30		KFEARL
Cc1ccc(S(=O)(=O)[N-]C(=O)C(=NNc2ccc(Br)cc2)C(=O)[N-]S(=O)(=O)c2ccc(C)cc2)cc1	ZINC000008694648	553120320	/nfs/dbraw/zinc/12/03/20/553120320.db2.gz	GDKSLIDEVMQGDD-UHFFFAOYSA-N	-2	0	593.481	2.844	50	30		KFEARL
C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(C(=O)[O-])c3)C2=O)cc(OCC)c1OCC(=O)[O-]	ZINC000009933356	553317170	/nfs/dbraw/zinc/31/71/70/553317170.db2.gz	DKUKZQCYTNFTAJ-VCHYOVAHSA-N	-3	0	510.524	2.807	50	30		KFEARL
O=C([N-][C@H]1OCCO[C@@H]1[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000033354542	553930251	/nfs/dbraw/zinc/93/02/51/553930251.db2.gz	OECAFRUTKVSXGY-IMJSIDKUSA-N	-2	0	510.178	2.584	50	30		KFEARL
O=C([N-][C@@H]1OCCO[C@H]1[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000033354544	553930248	/nfs/dbraw/zinc/93/02/48/553930248.db2.gz	OECAFRUTKVSXGY-QWWZWVQMSA-N	-2	0	510.178	2.584	50	30		KFEARL
CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000070692251	553610652	/nfs/dbraw/zinc/61/06/52/553610652.db2.gz	RBWQCFLZMDHLPU-SIPPXFDCSA-N	-2	0	603.665	2.757	50	30	biogenic	KFEARL
CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N[C@H](CC(=O)[O-])C(=O)[O-])CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000070692252	553610658	/nfs/dbraw/zinc/61/06/58/553610658.db2.gz	RBWQCFLZMDHLPU-BOUVXBLDSA-N	-2	0	603.665	2.757	50	30	biogenic	KFEARL
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000070697059	553612234	/nfs/dbraw/zinc/61/22/34/553612234.db2.gz	RFYYZFMOXYYAOI-HAQKLIRRSA-N	-2	0	575.655	2.576	50	30	biogenic	KFEARL
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000070697063	553612224	/nfs/dbraw/zinc/61/22/24/553612224.db2.gz	RFYYZFMOXYYAOI-JUQIERFQSA-N	-2	0	575.655	2.576	50	30	biogenic	KFEARL
Cc1cc([C@@]2(c3cc(C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c3)OS(=O)(=O)c3ccccc32)ccc1O	ZINC000100110854	554221572	/nfs/dbraw/zinc/22/15/72/554221572.db2.gz	OGODTFKKGYRAQJ-SANMLTNESA-N	-2	0	527.551	2.697	50	30		KFEARL
Cc1cc([C@]2(c3cc(C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c3)OS(=O)(=O)c3ccccc32)ccc1O	ZINC000100110858	554221562	/nfs/dbraw/zinc/22/15/62/554221562.db2.gz	OGODTFKKGYRAQJ-AREMUKBSSA-N	-2	0	527.551	2.697	50	30		KFEARL
CC(C)OC(=O)CCc1nnc([S-])n(/N=C/c2cc(Br)cc(Br)c2[O-])c1=O	ZINC000101095215	554584407	/nfs/dbraw/zinc/58/44/07/554584407.db2.gz	VQZJBAFILOAXCZ-FBCYGCLPSA-N	-2	0	520.203	2.924	50	30		KFEARL
Cc1ccc(S(=O)(=O)[N-]C(=O)C(=NNc2ccccc2Cl)C(=O)[N-]S(=O)(=O)c2ccc(C)cc2)cc1	ZINC000101390595	554754346	/nfs/dbraw/zinc/75/43/46/554754346.db2.gz	QOAHKASKQZBPFC-UHFFFAOYSA-N	-2	0	549.030	2.735	50	30		KFEARL
Cc1ccc(S(=O)(=O)[N-]C(=O)C(=NNc2ccc(Cl)cc2)C(=O)[N-]S(=O)(=O)c2ccc(C)cc2)cc1	ZINC000101390597	554754290	/nfs/dbraw/zinc/75/42/90/554754290.db2.gz	OYCMGVJAQSXBAH-UHFFFAOYSA-N	-2	0	549.030	2.735	50	30		KFEARL
O=C([N-]C1=NCCS1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)[N-]C1=NCCS1	ZINC000102056979	554872835	/nfs/dbraw/zinc/87/28/35/554872835.db2.gz	QCEKMIPETYPYFS-UHFFFAOYSA-N	-2	0	508.363	2.601	50	30		KFEARL
O=C([O-])CCCCCNC1=C(n2nnc3ccccc32)C(=O)C(NCCCCCC(=O)[O-])=C(n2nnc3ccccc32)C1=O	ZINC000102451875	554932545	/nfs/dbraw/zinc/93/25/45/554932545.db2.gz	IKVKBEQCABSARM-UHFFFAOYSA-N	-2	0	600.636	2.834	50	30		KFEARL
COc1cc(/C=N/N2C(=O)/C(=C/c3ccc(OCC(=O)[O-])c(OC)c3)SC2=S)ccc1OCC(=O)[O-]	ZINC000104579030	571381599	/nfs/dbraw/zinc/38/15/99/571381599.db2.gz	BMQUSIVATNOHOH-PQQHKIEUSA-N	-2	0	532.552	2.866	50	30		KFEARL
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	1059487949	/nfs/dbraw/zinc/48/79/49/1059487949.db2.gz	PMXZPAQTRXKSQB-QZTJIDSGSA-N	-3	0	552.488	2.853	50	30		KFEARL
COC(=O)C[C@@H](c1ccc(C(=O)[O-])cc1)C1C(=O)C(=O)C([C@@H](CC(=O)OC)c2ccc(C(=O)[O-])cc2)=C([O-])C1=O	ZINC000218089896	1059487783	/nfs/dbraw/zinc/48/77/83/1059487783.db2.gz	PMXZPAQTRXKSQB-ROUUACIJSA-N	-3	0	552.488	2.853	50	30		KFEARL
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCc3cc(=O)n(-c4ccccc4)[n-]3)C1=O)O2	ZINC000253400153	572284943	/nfs/dbraw/zinc/28/49/43/572284943.db2.gz	DRBDQEPLMMHZSB-BSKIJULFSA-N	-2	0	515.522	2.837	50	30		KFEARL
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])CC[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000253500208	572294129	/nfs/dbraw/zinc/29/41/29/572294129.db2.gz	ZNPMAJFFZNNVII-HNRIMEATSA-N	-2	0	500.592	2.730	50	30		KFEARL
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](CC(=O)[O-])C(=O)[O-])CC[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000253500209	572294123	/nfs/dbraw/zinc/29/41/23/572294123.db2.gz	ZNPMAJFFZNNVII-YDLUYRAJSA-N	-2	0	500.592	2.730	50	30		KFEARL
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000253501972	572295251	/nfs/dbraw/zinc/29/52/51/572295251.db2.gz	RFYYZFMOXYYAOI-ILMDMNNLSA-N	-2	0	575.655	2.576	50	30		KFEARL
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000253501976	572295266	/nfs/dbraw/zinc/29/52/66/572295266.db2.gz	RFYYZFMOXYYAOI-OAABSSLRSA-N	-2	0	575.655	2.576	50	30		KFEARL
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000253501980	572295221	/nfs/dbraw/zinc/29/52/21/572295221.db2.gz	RFYYZFMOXYYAOI-OUTDPYJMSA-N	-2	0	575.655	2.576	50	30		KFEARL
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000253501983	572295245	/nfs/dbraw/zinc/29/52/45/572295245.db2.gz	RFYYZFMOXYYAOI-VHUDGZLZSA-N	-2	0	575.655	2.576	50	30		KFEARL
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000253506719	572297553	/nfs/dbraw/zinc/29/75/53/572297553.db2.gz	WYUHHNBNAWYJMG-PSVABADYSA-N	-2	0	599.725	2.871	50	30		KFEARL
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)N[C@H](CC(=O)[O-])C(=O)[O-])C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000253506722	572297486	/nfs/dbraw/zinc/29/74/86/572297486.db2.gz	WYUHHNBNAWYJMG-RBGDQUKZSA-N	-2	0	599.725	2.871	50	30		KFEARL
CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N[C@H](CC(=O)[O-])C(=O)[O-])CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000253522775	572297842	/nfs/dbraw/zinc/29/78/42/572297842.db2.gz	RBWQCFLZMDHLPU-DPDBAUJSSA-N	-2	0	603.665	2.757	50	30		KFEARL
CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N[C@H](CC(=O)[O-])C(=O)[O-])CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000253522776	572297779	/nfs/dbraw/zinc/29/77/79/572297779.db2.gz	RBWQCFLZMDHLPU-OHJIUIRASA-N	-2	0	603.665	2.757	50	30		KFEARL
CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N[C@H](CC(=O)[O-])C(=O)[O-])CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000253522777	572297791	/nfs/dbraw/zinc/29/77/91/572297791.db2.gz	RBWQCFLZMDHLPU-QKNJXMQOSA-N	-2	0	603.665	2.757	50	30		KFEARL
CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N[C@H](CC(=O)[O-])C(=O)[O-])CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000253522778	572297780	/nfs/dbraw/zinc/29/77/80/572297780.db2.gz	RBWQCFLZMDHLPU-UXNHYUGBSA-N	-2	0	603.665	2.757	50	30		KFEARL
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000253534029	572299813	/nfs/dbraw/zinc/29/98/13/572299813.db2.gz	WYUHHNBNAWYJMG-DCWQLRJUSA-N	-2	0	599.725	2.871	50	30		KFEARL
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)N[C@H](CC(=O)[O-])C(=O)[O-])C(C)C)CC[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000253534031	572299780	/nfs/dbraw/zinc/29/97/80/572299780.db2.gz	WYUHHNBNAWYJMG-DXBYJJBPSA-N	-2	0	599.725	2.871	50	30		KFEARL
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])C(C)C)CC[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000253534033	572299818	/nfs/dbraw/zinc/29/98/18/572299818.db2.gz	WYUHHNBNAWYJMG-FFEFSIDUSA-N	-2	0	599.725	2.871	50	30		KFEARL
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)N[C@H](CC(=O)[O-])C(=O)[O-])C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000253534034	572299815	/nfs/dbraw/zinc/29/98/15/572299815.db2.gz	WYUHHNBNAWYJMG-YQIHLNDPSA-N	-2	0	599.725	2.871	50	30		KFEARL
CN(CCO)c1ccc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccccc2C(=O)[O-])cc1	ZINC000254010555	1059753726	/nfs/dbraw/zinc/75/37/26/1059753726.db2.gz	JLJROIXJDZGXLO-UHFFFAOYSA-N	-2	0	513.532	2.968	50	30		KFEARL
CN(CCO)c1ccc(CN=Nc2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)[O-])cc2[N+](=O)[O-])cc1	ZINC000254402861	1059754829	/nfs/dbraw/zinc/75/48/29/1059754829.db2.gz	KRJHDDMEYKJMKP-UHFFFAOYSA-N	-2	0	513.532	2.968	50	30		KFEARL
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)N[C@H](Cc3ccccc3)c3n[nH]c(=O)[n-]3)C1=O)O2	ZINC000263586550	572123594	/nfs/dbraw/zinc/12/35/94/572123594.db2.gz	VPXDYJRUIZUHCD-MYMDJSPXSA-N	-2	0	530.537	2.554	50	30		KFEARL
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)N[C@@H](Cc3ccccc3)c3n[nH]c(=O)[n-]3)C1=O)O2	ZINC000263586551	572123762	/nfs/dbraw/zinc/12/37/62/572123762.db2.gz	VPXDYJRUIZUHCD-QRAATTOOSA-N	-2	0	530.537	2.554	50	30		KFEARL
COc1ccc(S(=O)(=O)CCNC(C)=C2C(=O)C=C3OC4=C(C(=O)C(C)=C([O-])C4=C(C)[O-])[C@]3(C)C2=O)cc1	ZINC000409414622	1059006187	/nfs/dbraw/zinc/00/61/87/1059006187.db2.gz	YVPCJZVRFFMOCE-FBRKPZKISA-N	-2	0	541.578	2.906	50	30		KFEARL
COc1ccc(S(=O)(=O)CCNC(C)=C2C(=O)C=C3OC4=C(C(=O)C(C)=C([O-])C4=C(C)[O-])[C@]3(C)C2=O)cc1	ZINC000409414624	1059041569	/nfs/dbraw/zinc/04/15/69/1059041569.db2.gz	YVPCJZVRFFMOCE-PTRYUOQVSA-N	-2	0	541.578	2.906	50	30		KFEARL
COc1ccc(S(=O)(=O)CCNC(C)=C2C(=O)C=C3OC4=C(C(=O)C(C)=C([O-])C4=C(C)[O-])[C@]3(C)C2=O)cc1	ZINC000409414625	1059041867	/nfs/dbraw/zinc/04/18/67/1059041867.db2.gz	YVPCJZVRFFMOCE-ZEZAIHBESA-N	-2	0	541.578	2.906	50	30		KFEARL
COc1ccc(S(=O)(=O)CCNC(C)=C2C(=O)C=C3OC4=C(C(=O)C(C)=C([O-])C4=C(C)[O-])[C@]3(C)C2=O)cc1	ZINC000409414626	1059012710	/nfs/dbraw/zinc/01/27/10/1059012710.db2.gz	YVPCJZVRFFMOCE-ZTCXEKQCSA-N	-2	0	541.578	2.906	50	30		KFEARL
O=[N+]([O-])c1cc(S(=O)(=O)NCc2ccco2)cc2c1-c1cc([N+](=O)[O-])c(S(=O)(=O)NCc3ccco3)cc1/C2=N\[O-]	ZINC000585145544	1059050147	/nfs/dbraw/zinc/05/01/47/1059050147.db2.gz	HZFZQUSOXCRATB-WNAAXNPUSA-N	-2	0	603.547	2.853	50	30		KFEARL
COc1ccc(C(=O)NCCC(=O)[O-])cc1NC(C)=C1C(=O)C=C2Oc3c(c([O-])c(C)c(O)c3C(C)=O)[C@@]2(C)C1=O	ZINC000824726341	1059475271	/nfs/dbraw/zinc/47/52/71/1059475271.db2.gz	BEGYRXYJPSNDNT-BCMZQPROSA-N	-2	0	564.547	2.894	50	30		KFEARL
COc1ccc(C(=O)NCC(=O)[O-])cc1NC(C)=C1C(=O)C=C2Oc3c(c([O-])c(C)c(O)c3C(C)=O)[C@@]2(C)C1=O	ZINC000824726372	1059475534	/nfs/dbraw/zinc/47/55/34/1059475534.db2.gz	VHIFELBUIHEFCN-XGOYUMGASA-N	-2	0	550.520	2.504	50	30		KFEARL