smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1nn(-c2ccccc2)c([O-])c1N=Nc1ccc(-c2ccc(NN=C3C(=O)N(c4ccccc4)N=C3C)c(Cl)c2)cc1Cl	ZINC000082032939	553673549	/nfs/dbraw/zinc/67/35/49/553673549.db2.gz	LVOJOIBIVGEQBP-ATXIYDNESA-N	-1	0	623.504	9.891	10	10		KKCERM
CCC(=C\c1sc2cc(OC)ccc2[n+]1CCC(=O)[O-])/C=C1\Sc2ccc(OC)cc2N1CCC(=O)[O-]	ZINC000100789262	554473018	/nfs/dbraw/zinc/47/30/18/554473018.db2.gz	GKCFNZDTLLCWBL-UHFFFAOYSA-O	-1	0	541.671	5.403	10	10		KKCERM
O=C1/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(Cl)cc3)cc2)SC(=S)N1CCS(=O)(=O)[O-]	ZINC000084581645	562743375	/nfs/dbraw/zinc/74/33/75/562743375.db2.gz	UEMVHDDFBLKUGI-PCLIKHOPSA-N	-1	0	612.154	5.861	10	10		KKCERM
CCOC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=C3\C(=O)[N-]C(=S)N(c4ccc(OC)cc4)C3=O)c2-c2ccccc2)cc1	ZINC000008695551	553121964	/nfs/dbraw/zinc/12/19/64/553121964.db2.gz	GSRIOCZKNDUHIT-DFKUXCBWSA-N	-1	0	627.722	6.828	10	10		KKCERM
COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c(OC(=O)C45CC6CC(CC(C6)C4)C5)c(OC)c3)C2=O)cc1	ZINC000008711809	553125765	/nfs/dbraw/zinc/12/57/65/553125765.db2.gz	LZXSSQXEFVOKQX-YVNNLAQVSA-N	-1	0	609.473	5.255	10	10		KKCERM
Cc1nn(C)c(COc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c1-c1cccc2c(CCCOc3cccc4ccccc43)c(C(=O)[O-])n(CCN3CCOCC3)c21	ZINC000299855472	562891661	/nfs/dbraw/zinc/89/16/61/562891661.db2.gz	BDLPHNFWEAROFL-UHFFFAOYSA-N	-1	0	821.013	6.206	10	10		KKCERM
O=C([O-])c1ccc(N2C(=O)/C(=C\c3ccc(-c4ccc(Br)cc4)o3)C=C2c2ccccc2)cc1	ZINC000002059087	561680588	/nfs/dbraw/zinc/68/05/88/561680588.db2.gz	PTNVXMRZJRXBHR-PGMHBOJBSA-N	-1	0	512.359	6.879	10	10		KKCERM
CCc1nc2c(nc(C)cc2C)n1Cc1ccc(N(CC)[C@@H](C(=O)[N-]S(=O)(=O)c2ccccc2)c2ccccc2)cc1	ZINC000005493183	561696089	/nfs/dbraw/zinc/69/60/89/561696089.db2.gz	NTLHXKVLMJLWSU-WJOKGBTCSA-N	-1	0	581.742	5.732	10	10		KKCERM
O=C1/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)SC(=S)N1CCS(=O)(=O)[O-]	ZINC000095568866	562766919	/nfs/dbraw/zinc/76/69/19/562766919.db2.gz	BKKZXYQHBNATKO-KOEQRZSOSA-N	-1	0	577.709	5.207	10	10		KKCERM
Cc1ccc(N2C(=O)/C(=C\c3cc(-c4ccccc4)n(-c4ccccc4)c3-c3ccccc3)C(=O)[N-]C2=S)cc1	ZINC000100137549	554227017	/nfs/dbraw/zinc/22/70/17/554227017.db2.gz	BTZRAJSXKAJEMU-ANYBSYGZSA-N	-1	0	539.660	6.951	10	10		KKCERM
O=C([O-])c1cc(-c2ccc(C=C3SC(=O)N(CC(=O)c4ccc([N+](=O)[O-])cc4)C3=O)o2)ccc1Cl	ZINC000020457415	553653724	/nfs/dbraw/zinc/65/37/24/553653724.db2.gz	RMNTWQLARHNFAY-JMIUGGIZSA-N	-1	0	512.883	5.126	10	10		KKCERM
CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(COC(=O)/C=C/c4ccc(O)c(O)c4)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C/c6ccc(O)c(O)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	ZINC000095913786	553715005	/nfs/dbraw/zinc/71/50/05/553715005.db2.gz	OQOHHYHCCUJBHE-HQEPTUIISA-N	-1	0	796.998	9.557	10	10	biogenic,in-vitro	KKCERM
COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cc(Cl)cc(Cl)c2[O-])cc1OC	ZINC000033541800	553962352	/nfs/dbraw/zinc/96/23/52/553962352.db2.gz	QDSFERZTSUQDTI-YADARESESA-N	-1	0	505.785	6.612	10	10		KKCERM
CC1(C)c2ccccc2[N+](CCCCS(=O)(=O)[O-])=C1/C=C/C=C1\N(CCCCS(=O)(=O)[O-])c2ccccc2C1(C)C	ZINC000137225544	571450220	/nfs/dbraw/zinc/45/02/20/571450220.db2.gz	ZXICIFDEGMIMJY-UHFFFAOYSA-O	-1	0	601.811	5.637	10	10		KKCERM
CCOc1ccc(N2C(=O)/C(=C/c3cc(-c4ccccc4)n(-c4ccccc4)c3-c3ccccc3)C(=O)[N-]C2=S)cc1	ZINC000008695552	553121895	/nfs/dbraw/zinc/12/18/95/553121895.db2.gz	VUKBQZRYLDHROM-JBASAIQMSA-N	-1	0	569.686	7.041	10	10		KKCERM
CC(C)=CCc1c2c(c(=O)c3c([O-])c4c(oc1-3)-c1cc(O)c(O)cc1O[C@@H]4C=C(C)C)C=CC(C)(C)O2	ZINC000013130933	553451416	/nfs/dbraw/zinc/45/14/16/553451416.db2.gz	ZZPIXEJZTXAVCX-JOCHJYFZSA-N	-1	0	502.563	6.669	10	10	endogenous,in-man	KKCERM
O=C([O-])CN1C(=O)/C(=C\c2ccc3c(c2)[C@H]2CCC[C@@H]2N3c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)SC1=S	ZINC000100341072	554325458	/nfs/dbraw/zinc/32/54/58/554325458.db2.gz	XGMCROHUTRXETK-WNXBWPIUSA-N	-1	0	614.792	8.349	10	10		KKCERM
CCC(=C\c1sc2cc(OC)ccc2[n+]1CCC(=O)[O-])/C=C1\Sc2cc(OC)ccc2N1CCC(=O)[O-]	ZINC000100789271	554473003	/nfs/dbraw/zinc/47/30/03/554473003.db2.gz	XOSUTLIQCANLIR-UHFFFAOYSA-O	-1	0	541.671	5.403	10	10		KKCERM
Cc1cc(/N=N/c2ccc(Nc3ccc([N+](=O)[O-])cc3S(=O)(=O)[O-])cc2)ccc1OS(=O)(=O)c1ccccc1	ZINC000100247140	554261408	/nfs/dbraw/zinc/26/14/08/554261408.db2.gz	JUGIEUBEHQXITL-BYYHNAKLSA-N	-1	0	568.589	6.077	10	10		KKCERM
CC(=O)[C@@H](N=Nc1ccc(-c2nc3cc(-c4nc5cc(C)ccc5s4)ccc3s2)cc1S(=O)(=O)[O-])C(=O)Nc1ccccc1	ZINC000095100998	553699862	/nfs/dbraw/zinc/69/98/62/553699862.db2.gz	HMEWDRMMXCQIII-HGLGOHNOSA-N	-1	0	641.756	7.475	10	10		KKCERM
CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(COC(=O)/C=C/c4ccc(O)c(O)c4)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	ZINC000096023867	553723634	/nfs/dbraw/zinc/72/36/34/553723634.db2.gz	IZCSLJUDQLFLNO-YYGQYJBBSA-N	-1	0	634.854	7.882	10	10	biogenic	KKCERM
CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4cccc(C(=O)[O-])c4)o3)C2=O)ccc1Cl	ZINC000103585979	555451856	/nfs/dbraw/zinc/45/18/56/555451856.db2.gz	XUJMVVNANKMFTN-MTJSOVHGSA-N	-1	0	554.964	5.150	10	10		KKCERM
Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)[O-])cc1	ZINC000049639808	562667804	/nfs/dbraw/zinc/66/78/04/562667804.db2.gz	ZZCHHVUQYRMYLW-HKBQPEDESA-N	-1	0	546.623	6.610	10	10	in-man	KKCERM
O=C1/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)SC(=S)N1CCS(=O)(=O)[O-]	ZINC000095566969	562765413	/nfs/dbraw/zinc/76/54/13/562765413.db2.gz	YSZRDGCESQUOBE-PCLIKHOPSA-N	-1	0	595.699	5.346	10	10		KKCERM
CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(COC(=O)/C=C/c4ccc(O)c(O)c4)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	ZINC000003915519	561684794	/nfs/dbraw/zinc/68/47/94/561684794.db2.gz	RHAKBYCTYSBWIE-QWZNMBRFSA-N	-1	0	632.838	8.090	10	10	investigational	KKCERM
COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cc(Cl)cc(Cl)c2[O-])cc1OC	ZINC000033541801	553962322	/nfs/dbraw/zinc/96/23/22/553962322.db2.gz	QDSFERZTSUQDTI-NTKDMRAZSA-N	-1	0	505.785	6.612	10	10		KKCERM
CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C/c6ccc(O)c(O)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	ZINC000141662219	571455975	/nfs/dbraw/zinc/45/59/75/571455975.db2.gz	OJEUMHQEAMVIBI-SBXAJAQGSA-N	-1	0	618.855	8.909	10	10	biogenic	KKCERM
CC1(C)c2c(ccc3ccccc23)[N+](CCCCCC(=O)[O-])=C1/C=C/C=C1\N(CCCCCC(=O)[O-])c2ccc3ccccc3c2C1(C)C	ZINC000198837010	571569027	/nfs/dbraw/zinc/56/90/27/571569027.db2.gz	UMRKVMKOESXUAO-UHFFFAOYSA-O	-1	0	657.875	9.897	10	10		KKCERM
CCN1c2ccc(S(=O)(=O)[O-])cc2C(C)(C)/C1=C\C=C\C1=[N+](CCCCCC(=O)NCCNC(=O)OC(C)(C)C)c2ccc(S(=O)(=O)[O-])cc2C1(C)C	ZINC000094303214	553696091	/nfs/dbraw/zinc/69/60/91/553696091.db2.gz	JTKLJIXEGHOPBL-UHFFFAOYSA-O	-1	0	773.995	6.015	10	10	in-vitro	KKCERM
CC(=O)[C@H](N=Nc1ccc(-c2nc3cc(-c4nc5cc(C)ccc5s4)ccc3s2)cc1S(=O)(=O)[O-])C(=O)Nc1ccccc1	ZINC000095100997	553699841	/nfs/dbraw/zinc/69/98/41/553699841.db2.gz	HMEWDRMMXCQIII-ZGPTZUSQSA-N	-1	0	641.756	7.475	10	10		KKCERM
Cc1ccc(S(=O)(=O)N2C(CN(Cc3cc(Br)cc(Br)c3[O-])[C@@H](C)c3ccccc3)=N[C@@H](c3ccccc3)[C@@H]2c2ccccc2)cc1	ZINC000150347494	571460903	/nfs/dbraw/zinc/46/09/03/571460903.db2.gz	QMNHSXCNPYPSMG-GILITBBJSA-N	-1	0	773.591	9.374	10	10		KKCERM
CC(C)=CCc1c2c(c(=O)c3c([O-])c4c(oc1-3)-c1cc(O)c(O)cc1O[C@H]4C=C(C)C)C=CC(C)(C)O2	ZINC000013130935	553451382	/nfs/dbraw/zinc/45/13/82/553451382.db2.gz	ZZPIXEJZTXAVCX-QFIPXVFZSA-N	-1	0	502.563	6.669	10	10	endogenous,in-man	KKCERM
COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCCSc4ccc(C)cc4)c(OC)c3)C2=O)cc1	ZINC000020368368	553643455	/nfs/dbraw/zinc/64/34/55/553643455.db2.gz	GLGWRMGDBYJIMP-XQNSMLJCSA-N	-1	0	518.591	5.690	10	10		KKCERM
Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccccc3C)C2=O)c(C)n1-c1ccc(I)c(C)c1	ZINC000100115246	554222908	/nfs/dbraw/zinc/22/29/08/554222908.db2.gz	UYBZLNYEAPFLKL-MOSHPQCFSA-N	-1	0	555.441	5.147	10	10		KKCERM
O=C([O-])CN1C(=O)/C(=C\c2ccc3c(c2)[C@@H]2CCC[C@@H]2N3c2ccc(C=C(c3ccccc3)c3ccccc3)cc2)SC1=S	ZINC000100341065	554325392	/nfs/dbraw/zinc/32/53/92/554325392.db2.gz	XGMCROHUTRXETK-WFGXMAEQSA-N	-1	0	614.792	8.349	10	10		KKCERM
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(C(=O)[O-])cc(O)c1O	ZINC000004096653	571685579	/nfs/dbraw/zinc/68/55/79/571685579.db2.gz	VEPICJBQCOUQPI-IRVXXIIISA-N	-1	0	562.835	10.937	10	10	endogenous,in-man	KKCERM
CC1=NN(c2ccc(Cl)c(C(=O)[O-])c2)C(=O)/C1=C\c1ccc(-c2cc(Cl)c(C)cc2[N+](=O)[O-])o1	ZINC000020344719	553639930	/nfs/dbraw/zinc/63/99/30/553639930.db2.gz	MOWLVZHHFXIMDF-DHDCSXOGSA-N	-1	0	500.294	5.974	10	10		KKCERM
Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1ccc(I)c(C)c1	ZINC000100115380	554223223	/nfs/dbraw/zinc/22/32/23/554223223.db2.gz	QNXDYXYLPFHFIO-NDENLUEZSA-N	-1	0	575.859	5.492	10	10		KKCERM
CC1(C)c2ccccc2N(CCCCCC(=O)[O-])C1=CC=CC1=[N+](CCCCS(=O)(=O)[O-])c2ccccc2C1(C)C	ZINC000201855665	571569311	/nfs/dbraw/zinc/56/93/11/571569311.db2.gz	DEKFOCWEMVDQSN-UHFFFAOYSA-O	-1	0	579.783	6.614	10	10		KKCERM
O=C(c1ccccc1)c1cc(Cl)ccc1N=Cc1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F	ZINC000100408724	554374448	/nfs/dbraw/zinc/37/44/48/554374448.db2.gz	FJIDGZUQWSKIPM-LGMDPLHJSA-N	-1	0	526.927	6.442	10	10		KKCERM
COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc(Br)c1OCc1cccc2ccccc21	ZINC000150342406	571458614	/nfs/dbraw/zinc/45/86/14/571458614.db2.gz	HNNSZICYALVTKV-YDZHTSKRSA-N	-1	0	652.364	6.784	10	10		KKCERM