smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1[N-][NH+]=Cc1cc([N+](=O)[O-])ccc1N1CC[NH+](C)CC1	ZINC000008809744	553148221	/nfs/dbraw/zinc/14/82/21/553148221.db2.gz	CUPFPWAYSMTMSQ-XQNSMLJCSA-N	1	1	519.584	2.731	50	30		KFEAMO
C=CCn1cc(C(=O)NC[C@H]2CCC[N@@H+]2CC)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21	ZINC000008877813	553175533	/nfs/dbraw/zinc/17/55/33/553175533.db2.gz	LHJJOSHEOWODBL-HXUWFJFHSA-N	1	1	500.665	2.966	50	30		KFEAMO
C=CCn1cc(C(=O)NC[C@@H]2CCC[N@@H+]2CC)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21	ZINC000008877819	553175530	/nfs/dbraw/zinc/17/55/30/553175530.db2.gz	LHJJOSHEOWODBL-FQEVSTJZSA-N	1	1	500.665	2.966	50	30		KFEAMO
COc1c(C=NN=c2nc(Nc3ccc([N+](=O)[O-])cc3)[nH]c(N3CC[NH+](C)CC3)n2)cccc1[N+](=O)[O-]	ZINC000014921271	553521523	/nfs/dbraw/zinc/52/15/23/553521523.db2.gz	STZJNLISKVMHRU-OEAKJJBVSA-N	1	1	508.499	2.638	50	30		KFEAMO
COc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CC[NH2+]CC3)[C@@H]2c2ccc(Br)cc2)cc1	ZINC000019938922	553637800	/nfs/dbraw/zinc/63/78/00/553637800.db2.gz	HSMONJRKINRNDY-OAQYLSRUSA-N	1	1	500.393	2.941	50	30		KFEAMO
COc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CC[NH2+]CC3)[C@H]2c2ccc(Br)cc2)cc1	ZINC000019938924	553637827	/nfs/dbraw/zinc/63/78/27/553637827.db2.gz	HSMONJRKINRNDY-NRFANRHFSA-N	1	1	500.393	2.941	50	30		KFEAMO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cc(OC)c(OC)cc2OC)c(O)c1	ZINC000020309748	553637169	/nfs/dbraw/zinc/63/71/69/553637169.db2.gz	ULCGFSMJVFLKHA-HSZRJFAPSA-N	1	1	500.548	2.957	50	30		KFEAMO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cc(OC)c(OC)cc2OC)c(O)c1	ZINC000020309751	553637086	/nfs/dbraw/zinc/63/70/86/553637086.db2.gz	ULCGFSMJVFLKHA-QHCPKHFHSA-N	1	1	500.548	2.957	50	30		KFEAMO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(OC)c(OC)c2OC)c(O)c1	ZINC000020309761	553637081	/nfs/dbraw/zinc/63/70/81/553637081.db2.gz	KPWVZSCZAXCEEG-OAQYLSRUSA-N	1	1	500.548	2.957	50	30		KFEAMO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(OC)c(OC)c2OC)c(O)c1	ZINC000020309763	553637248	/nfs/dbraw/zinc/63/72/48/553637248.db2.gz	KPWVZSCZAXCEEG-NRFANRHFSA-N	1	1	500.548	2.957	50	30		KFEAMO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c(O)c1	ZINC000020309797	553637191	/nfs/dbraw/zinc/63/71/91/553637191.db2.gz	LEOQHLPRPXUVKZ-JOCHJYFZSA-N	1	1	500.548	2.957	50	30		KFEAMO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)c(O)c1	ZINC000020309801	553637204	/nfs/dbraw/zinc/63/72/04/553637204.db2.gz	LEOQHLPRPXUVKZ-QFIPXVFZSA-N	1	1	500.548	2.957	50	30		KFEAMO
C=C(C)C[NH+]1CCN(C(=O)CCCN(C)S(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)CC1	ZINC000020347428	553640107	/nfs/dbraw/zinc/64/01/07/553640107.db2.gz	PDKYUHFKXTVKTI-UHFFFAOYSA-N	1	1	509.628	2.583	50	30		KFEAMO
O=C(c1ccc(Cl)c(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1)N1CC[NH+](Cc2ccccc2)CC1	ZINC000020618028	553680672	/nfs/dbraw/zinc/68/06/72/553680672.db2.gz	FKCJNBAOJILKEF-RTWAWAEBSA-N	1	1	505.065	2.788	50	30		KFEAMO
O=C(c1ccc(Cl)c(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1)N1CC[NH+](Cc2ccccc2)CC1	ZINC000020618030	553680769	/nfs/dbraw/zinc/68/07/69/553680769.db2.gz	FKCJNBAOJILKEF-SFTDATJTSA-N	1	1	505.065	2.788	50	30		KFEAMO
O=C(c1ccc(Cl)c(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1)N1CC[NH+](Cc2ccccc2)CC1	ZINC000020618031	553680767	/nfs/dbraw/zinc/68/07/67/553680767.db2.gz	FKCJNBAOJILKEF-NHCUHLMSSA-N	1	1	505.065	2.788	50	30		KFEAMO
O=C(c1ccc(Cl)c(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)c1)N1CC[NH+](Cc2ccccc2)CC1	ZINC000020618032	553680744	/nfs/dbraw/zinc/68/07/44/553680744.db2.gz	FKCJNBAOJILKEF-LEWJYISDSA-N	1	1	505.065	2.788	50	30		KFEAMO
C=CCN(CC=C)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2cc(C)ccc2NC(C)=O)c1	ZINC000033033571	553893089	/nfs/dbraw/zinc/89/30/89/553893089.db2.gz	WTIZIRBPDXTLJG-UHFFFAOYSA-N	1	1	511.648	2.978	50	30		KFEAMO
COC[C@H](C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1	ZINC000057063748	554352386	/nfs/dbraw/zinc/35/23/86/554352386.db2.gz	GEKQBGNRBCZKSD-ICSRJNTNSA-N	1	1	503.559	2.866	50	30		KFEAMO
COC[C@@H](C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1	ZINC000057063749	554352256	/nfs/dbraw/zinc/35/22/56/554352256.db2.gz	GEKQBGNRBCZKSD-QUCCMNQESA-N	1	1	503.559	2.866	50	30		KFEAMO
COC[C@H](C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1	ZINC000057063750	554352280	/nfs/dbraw/zinc/35/22/80/554352280.db2.gz	GEKQBGNRBCZKSD-AZUAARDMSA-N	1	1	503.559	2.866	50	30		KFEAMO
COC[C@@H](C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1	ZINC000057063751	554352217	/nfs/dbraw/zinc/35/22/17/554352217.db2.gz	GEKQBGNRBCZKSD-UYAOXDASSA-N	1	1	503.559	2.866	50	30		KFEAMO
COc1ccc2c3c1O[C@@H]1[C@]34CC[N@H+](C)[C@H](C2)[C@]42C=C[C@@]1(OC)[C@@H]1C(OS(=O)(=O)c3ccc(C)cc3)=CS(=O)(=O)[C@H]12	ZINC000070665014	553595427	/nfs/dbraw/zinc/59/54/27/553595427.db2.gz	DCZYXTFPZNWWQB-FEFVXZRJSA-N	1	1	597.711	2.878	50	30	biogenic	KFEAMO
COc1ccc2c3c1O[C@@H]1[C@]34CC[N@@H+](C)[C@H](C2)[C@]42C=C[C@@]1(OC)[C@@H]1C(OS(=O)(=O)c3ccc(C)cc3)=CS(=O)(=O)[C@H]12	ZINC000070665014	553595424	/nfs/dbraw/zinc/59/54/24/553595424.db2.gz	DCZYXTFPZNWWQB-FEFVXZRJSA-N	1	1	597.711	2.878	50	30	biogenic	KFEAMO
COc1ccc2c3c1O[C@@H]1[C@]34CC[N@H+](C)[C@H](C2)[C@]42C=C[C@@]1(OC)[C@@H]1C(OS(=O)(=O)c3ccc(C)cc3)=CS(=O)(=O)[C@@H]12	ZINC000070665016	553595539	/nfs/dbraw/zinc/59/55/39/553595539.db2.gz	DCZYXTFPZNWWQB-NEPBVAKOSA-N	1	1	597.711	2.878	50	30	biogenic	KFEAMO
COc1ccc2c3c1O[C@@H]1[C@]34CC[N@@H+](C)[C@H](C2)[C@]42C=C[C@@]1(OC)[C@@H]1C(OS(=O)(=O)c3ccc(C)cc3)=CS(=O)(=O)[C@@H]12	ZINC000070665016	553595537	/nfs/dbraw/zinc/59/55/37/553595537.db2.gz	DCZYXTFPZNWWQB-NEPBVAKOSA-N	1	1	597.711	2.878	50	30	biogenic	KFEAMO
COc1ccc2c3c1O[C@@H]1[C@]34CC[N@H+](C)[C@H](C2)[C@]42C=C[C@@]1(OC)[C@H]1C(OS(=O)(=O)c3ccc(C)cc3)=CS(=O)(=O)[C@H]12	ZINC000070665018	553595482	/nfs/dbraw/zinc/59/54/82/553595482.db2.gz	DCZYXTFPZNWWQB-SAFSCYAJSA-N	1	1	597.711	2.878	50	30	biogenic	KFEAMO
COc1ccc2c3c1O[C@@H]1[C@]34CC[N@@H+](C)[C@H](C2)[C@]42C=C[C@@]1(OC)[C@H]1C(OS(=O)(=O)c3ccc(C)cc3)=CS(=O)(=O)[C@H]12	ZINC000070665018	553595479	/nfs/dbraw/zinc/59/54/79/553595479.db2.gz	DCZYXTFPZNWWQB-SAFSCYAJSA-N	1	1	597.711	2.878	50	30	biogenic	KFEAMO
COc1ccc2c3c1O[C@@H]1[C@]34CC[N@H+](C)[C@H](C2)[C@]42C=C[C@@]1(OC)[C@H]1C(OS(=O)(=O)c3ccc(C)cc3)=CS(=O)(=O)[C@@H]12	ZINC000070665020	553595511	/nfs/dbraw/zinc/59/55/11/553595511.db2.gz	DCZYXTFPZNWWQB-YFHMFROQSA-N	1	1	597.711	2.878	50	30	biogenic	KFEAMO
COc1ccc2c3c1O[C@@H]1[C@]34CC[N@@H+](C)[C@H](C2)[C@]42C=C[C@@]1(OC)[C@H]1C(OS(=O)(=O)c3ccc(C)cc3)=CS(=O)(=O)[C@@H]12	ZINC000070665020	553595507	/nfs/dbraw/zinc/59/55/07/553595507.db2.gz	DCZYXTFPZNWWQB-YFHMFROQSA-N	1	1	597.711	2.878	50	30	biogenic	KFEAMO
CCCCCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](CCO)CC2)SC1=S	ZINC000100899141	554514399	/nfs/dbraw/zinc/51/43/99/554514399.db2.gz	MNPSVWOHCRCUGR-ZZEZOPTASA-N	1	1	515.705	2.980	50	30		KFEAMO
Cc1c(C#N)c(=O)n(C)c(N2CC[NH+](CCO)CC2)c1/C=C1\SC(=S)N(Cc2ccccc2Cl)C1=O	ZINC000100912961	554518581	/nfs/dbraw/zinc/51/85/81/554518581.db2.gz	CJUABISZNAOPOD-BKUYFWCQSA-N	1	1	544.102	2.735	50	30		KFEAMO
N#Cc1ccccc1CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1CCC[NH+]1CCOCC1	ZINC000101182284	554667727	/nfs/dbraw/zinc/66/77/27/554667727.db2.gz	XMLZNOZWNANJCL-UHFFFAOYSA-N	1	1	541.699	2.943	50	30		KFEAMO
N#Cc1ccc(CSc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2CCC[NH+]2CCOCC2)cc1	ZINC000101183003	554668508	/nfs/dbraw/zinc/66/85/08/554668508.db2.gz	DGMWSAPCCVNACJ-UHFFFAOYSA-N	1	1	541.699	2.943	50	30		KFEAMO
COc1ccc([C@H]2C(C(=O)c3c(C)nc4ccccn43)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC	ZINC000102539871	554956979	/nfs/dbraw/zinc/95/69/79/554956979.db2.gz	WQRUZVJLBRWEDL-QKJBWNOYSA-N	1	1	520.586	2.804	50	30		KFEAMO
COc1ccc([C@@H]2C(C(=O)c3c(C)nc4ccccn43)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC	ZINC000102539879	554957035	/nfs/dbraw/zinc/95/70/35/554957035.db2.gz	WQRUZVJLBRWEDL-KQAPWQHSSA-N	1	1	520.586	2.804	50	30		KFEAMO
COc1ccc2[nH]c3c([nH]c(=O)n(N=Cc4ccc(OC)c(C[N@@H+]5C[C@H]6C[C@H](Cn7c(=O)cccc76)C5)c4)c3=O)c2c1	ZINC000106474149	571412721	/nfs/dbraw/zinc/41/27/21/571412721.db2.gz	LFUNYVOCOLLFAW-VUHANIRRSA-N	1	1	566.618	2.852	50	30		KFEAMO
C=CCN1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](Cc4ccc5c(c4)OCO5)C[C@H]32)C1=O	ZINC000230025074	572179716	/nfs/dbraw/zinc/17/97/16/572179716.db2.gz	UOORKPDTXVLLJA-BKMJKUGQSA-N	1	1	519.514	2.662	50	30		KFEAMO
C=CCN1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccc5c(c4)OCO5)C[C@H]32)C1=O	ZINC000230025074	572179715	/nfs/dbraw/zinc/17/97/15/572179715.db2.gz	UOORKPDTXVLLJA-BKMJKUGQSA-N	1	1	519.514	2.662	50	30		KFEAMO
C=CCN1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](Cc4ccc5c(c4)OCO5)C[C@H]32)C1=O	ZINC000230025081	572179562	/nfs/dbraw/zinc/17/95/62/572179562.db2.gz	UOORKPDTXVLLJA-NVQXNPDNSA-N	1	1	519.514	2.662	50	30		KFEAMO
C=CCN1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccc5c(c4)OCO5)C[C@H]32)C1=O	ZINC000230025081	572179561	/nfs/dbraw/zinc/17/95/61/572179561.db2.gz	UOORKPDTXVLLJA-NVQXNPDNSA-N	1	1	519.514	2.662	50	30		KFEAMO
COc1ccc(N2CCN(C(=O)ON3C(=O)[C@H]4CN(CC5CC[NH+](Cc6ccccc6)CC5)CCN4C3=O)CC2)cc1	ZINC000585091608	1059436282	/nfs/dbraw/zinc/43/62/82/1059436282.db2.gz	YHRQLTHMALGXOG-MUUNZHRXSA-N	1	1	576.698	2.729	50	30		KFEAMO
COc1ccc(N2CCN(C(=O)ON3C(=O)[C@@H]4CN(CC5CC[NH+](Cc6ccccc6)CC5)CCN4C3=O)CC2)cc1	ZINC000585091609	1059436452	/nfs/dbraw/zinc/43/64/52/1059436452.db2.gz	YHRQLTHMALGXOG-NDEPHWFRSA-N	1	1	576.698	2.729	50	30		KFEAMO
COCCOc1cc2cc(c1)C(=O)NCCNC(=O)N[C@H]1CC[N@@H+](Cc3cc(C#N)n(C)c3)C[C@@H]1OCc1cccc(c1)O2	ZINC000952857205	1059502822	/nfs/dbraw/zinc/50/28/22/1059502822.db2.gz	AVLBTKHHWPMIJP-KYJUHHDHSA-N	1	1	602.692	2.917	50	30		KFEAMO
COCCOc1cc2cc(c1)C(=O)NCCNC(=O)N[C@H]1CC[N@H+](Cc3cc(C#N)n(C)c3)C[C@@H]1OCc1cccc(c1)O2	ZINC000952857205	1059502805	/nfs/dbraw/zinc/50/28/05/1059502805.db2.gz	AVLBTKHHWPMIJP-KYJUHHDHSA-N	1	1	602.692	2.917	50	30		KFEAMO
COc1ccc2cc1OCC(=O)N[C@@H](C)C(=O)N(C)CCCC[N@H+](Cc1ccccc1C#N)CCCNC(=O)CC2	ZINC000952864429	1059529444	/nfs/dbraw/zinc/52/94/44/1059529444.db2.gz	VYZABSUSGZXPNW-QHCPKHFHSA-N	1	1	563.699	2.644	50	30		KFEAMO