smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1nc2c(c(=O)[n-]1)CCN(C(=O)c1cccc(-c3ccco3)c1)CC2	ZINC000217009217	241229345	/nfs/dbraw/zinc/22/93/45/241229345.db2.gz	HVRJIXIRQSVMTH-UHFFFAOYSA-N	-1	3	349.390	2.579	50	70		EFIAHM
C[C@@](O)(C[N-]S(=O)(=O)Cc1ccccc1)c1cc2ccccc2o1	ZINC000217996910	241289873	/nfs/dbraw/zinc/28/98/73/241289873.db2.gz	QSFPAQDMRNIKJW-GOSISDBHSA-N	-1	3	345.420	2.760	50	70		EFIAHM
CC(=O)c1ccc2c(c1[O-])[C@@H](c1cc3ccccc3[nH]c1=O)CC(=O)O2	ZINC000217841146	275506174	/nfs/dbraw/zinc/50/61/74/275506174.db2.gz	POJKCJZQSADZHM-CYBMUJFWSA-N	-1	3	349.342	2.877	50	70	biogenic	EFIAHM
CC(=O)c1ccc2c(c1[O-])[C@H](c1ccc3nccnc3c1)CC(=O)O2	ZINC000218195231	277114399	/nfs/dbraw/zinc/11/43/99/277114399.db2.gz	CYMDFBVWMPROGB-ZDUSSCGKSA-N	-1	3	334.331	2.979	50	70		EFIAHM
COC(=O)c1nc(NC(=O)c2c[n-]c3ccccc3c2=O)sc1C	ZINC000218251466	241308173	/nfs/dbraw/zinc/30/81/73/241308173.db2.gz	PRRROYFMNMOPKV-UHFFFAOYSA-N	-1	3	343.364	2.744	50	70		EFIAHM
COC(=O)c1nc(NC(=O)c2cnc3ccccc3c2[O-])sc1C	ZINC000218251466	241308181	/nfs/dbraw/zinc/30/81/81/241308181.db2.gz	PRRROYFMNMOPKV-UHFFFAOYSA-N	-1	3	343.364	2.744	50	70		EFIAHM
CC(=O)c1ccc2c(c1[O-])[C@H](c1ccc3c(c1)OCO3)CC(=O)O2	ZINC000217629984	277114552	/nfs/dbraw/zinc/11/45/52/277114552.db2.gz	SVDUSABGCTUHRC-LBPRGKRZSA-N	-1	3	326.304	2.765	50	70	biogenic	EFIAHM
CC(C)[C@@H]1SCC(=O)Nc2c1c(=O)[n-]n2[C@@H]1CCOC(C)(C)C1	ZINC000218281761	474144974	/nfs/dbraw/zinc/14/49/74/474144974.db2.gz	FYVYUIDNXAOPDC-MFKMUULPSA-N	-1	3	339.461	2.689	50	70		EFIAHM
CC[C@@H](C)[C@@H](CO)NC(=O)c1c[n-]c2c(cccc2C(C)C)c1=O	ZINC000218169003	535651610	/nfs/dbraw/zinc/65/16/10/535651610.db2.gz	BUDNKCVQDIDWOI-MLGOLLRUSA-N	-1	3	330.428	2.788	50	70		EFIAHM
C[C@](O)(C[N-]S(=O)(=O)c1cccs1)c1cc2ccccc2o1	ZINC000217996803	241289835	/nfs/dbraw/zinc/28/98/35/241289835.db2.gz	HCLPPTVLCKLBSR-HNNXBMFYSA-N	-1	3	337.422	2.680	50	70		EFIAHM
COc1cc([C@H]2CC(=O)Oc3ccc(C(C)=O)c([O-])c32)ccc1O	ZINC000217664111	474143096	/nfs/dbraw/zinc/14/30/96/474143096.db2.gz	GALRIPVKEIWQEZ-GFCCVEGCSA-N	-1	3	328.320	2.750	50	70	biogenic	EFIAHM
O=S(=O)([N-]CC[C@@H](O)c1ccsc1)c1ccc(Cl)s1	ZINC000217536452	241257760	/nfs/dbraw/zinc/25/77/60/241257760.db2.gz	ISAALQROIFOGPU-SECBINFHSA-N	-1	3	337.875	2.865	50	70		EFIAHM
CC(C)[C@@H]1SCC(=O)Nc2c1c(=O)[n-]n2[C@H]1CCOC(C)(C)C1	ZINC000218281857	474145483	/nfs/dbraw/zinc/14/54/83/474145483.db2.gz	FYVYUIDNXAOPDC-GWCFXTLKSA-N	-1	3	339.461	2.689	50	70		EFIAHM
O=S(=O)([N-]CCn1ccc(-c2ccsc2)n1)c1cccs1	ZINC000217891954	241281568	/nfs/dbraw/zinc/28/15/68/241281568.db2.gz	WPZUOHMMVHXAEI-UHFFFAOYSA-N	-1	3	339.467	2.652	50	70		EFIAHM
CC(=O)c1ccc2c(c1[O-])[C@@H](c1ccc3c(c1)OCO3)CC(=O)O2	ZINC000217630058	275506176	/nfs/dbraw/zinc/50/61/76/275506176.db2.gz	SVDUSABGCTUHRC-GFCCVEGCSA-N	-1	3	326.304	2.765	50	70	biogenic	EFIAHM
CC[C@@H]([N-]S(=O)(=O)c1cc(C)c(F)cc1Cl)C1CC(O)C1	ZINC000218299968	535806918	/nfs/dbraw/zinc/80/69/18/535806918.db2.gz	BBHRCBCNMZQUAX-SRHKJQAYSA-N	-1	3	335.828	2.615	50	70		EFIAHM
COc1cc([C@@H]2CC(=O)Oc3ccc(C(C)=O)c([O-])c32)ccc1O	ZINC000217664024	286245662	/nfs/dbraw/zinc/24/56/62/286245662.db2.gz	GALRIPVKEIWQEZ-LBPRGKRZSA-N	-1	3	328.320	2.750	50	70	biogenic	EFIAHM
CC(=O)c1ccc2c(c1[O-])[C@@H](c1ccc3nccnc3c1)CC(=O)O2	ZINC000218195280	275506027	/nfs/dbraw/zinc/50/60/27/275506027.db2.gz	CYMDFBVWMPROGB-CYBMUJFWSA-N	-1	3	334.331	2.979	50	70		EFIAHM
O=S(=O)([N-]CC[C@H](O)c1ccsc1)c1ccc(Cl)s1	ZINC000217536359	241257654	/nfs/dbraw/zinc/25/76/54/241257654.db2.gz	ISAALQROIFOGPU-VIFPVBQESA-N	-1	3	337.875	2.865	50	70		EFIAHM
CC(=O)c1ccc2c(c1[O-])[C@H](c1cc3ccccc3[nH]c1=O)CC(=O)O2	ZINC000217841068	277114524	/nfs/dbraw/zinc/11/45/24/277114524.db2.gz	POJKCJZQSADZHM-ZDUSSCGKSA-N	-1	3	349.342	2.877	50	70	biogenic	EFIAHM
COc1ccc([C@@H]2CC(=O)Oc3ccc(C(C)=O)c([O-])c32)cc1O	ZINC000217611568	474143033	/nfs/dbraw/zinc/14/30/33/474143033.db2.gz	GXQRNADCXWFYCR-LBPRGKRZSA-N	-1	3	328.320	2.750	50	70	biogenic	EFIAHM
CC(C)[C@H]1SCC(=O)Nc2c1c(=O)[n-]n2[C@@H]1CCOC(C)(C)C1	ZINC000218281685	474145439	/nfs/dbraw/zinc/14/54/39/474145439.db2.gz	FYVYUIDNXAOPDC-ZWNOBZJWSA-N	-1	3	339.461	2.689	50	70		EFIAHM
C[C@](O)(C[N-]S(=O)(=O)Cc1ccccc1)c1cc2ccccc2o1	ZINC000217996985	241289728	/nfs/dbraw/zinc/28/97/28/241289728.db2.gz	QSFPAQDMRNIKJW-SFHVURJKSA-N	-1	3	345.420	2.760	50	70		EFIAHM
O=C(NCCc1ccccn1)c1c[n-]c2cc(Cl)ccc2c1=O	ZINC000218252993	241308546	/nfs/dbraw/zinc/30/85/46/241308546.db2.gz	KJKCMSAXYBWIQS-UHFFFAOYSA-N	-1	3	327.771	2.961	50	70		EFIAHM
O=C(Cc1ccc([O-])c(F)c1)NCc1ccccc1-n1ccnc1	ZINC000218285259	241311060	/nfs/dbraw/zinc/31/10/60/241311060.db2.gz	CNVLPKRYHYXQNL-UHFFFAOYSA-N	-1	3	325.343	2.576	50	70		EFIAHM
CC(C)[C@H]1SCC(=O)Nc2c1c(=O)[n-]n2[C@H]1CCOC(C)(C)C1	ZINC000218281814	276036557	/nfs/dbraw/zinc/03/65/57/276036557.db2.gz	FYVYUIDNXAOPDC-GXFFZTMASA-N	-1	3	339.461	2.689	50	70		EFIAHM
C[C@@](O)(C[N-]S(=O)(=O)c1cccs1)c1cc2ccccc2o1	ZINC000217996727	241290488	/nfs/dbraw/zinc/29/04/88/241290488.db2.gz	HCLPPTVLCKLBSR-OAHLLOKOSA-N	-1	3	337.422	2.680	50	70		EFIAHM
O=S(=O)(/C=C/c1ccccc1)[N-]c1cnn(CC2CCOCC2)c1	ZINC000218242638	474144527	/nfs/dbraw/zinc/14/45/27/474144527.db2.gz	KULJVYYAIOPGNS-DHZHZOJOSA-N	-1	3	347.440	2.722	50	70		EFIAHM
O=C(NCCc1ccncc1)c1c[n-]c2ccc(Cl)cc2c1=O	ZINC000218304737	241312980	/nfs/dbraw/zinc/31/29/80/241312980.db2.gz	BDRRAPRDZLETQH-UHFFFAOYSA-N	-1	3	327.771	2.961	50	70		EFIAHM
O=C(NCCc1ccncc1)c1cnc2ccc(Cl)cc2c1[O-]	ZINC000218304737	241312986	/nfs/dbraw/zinc/31/29/86/241312986.db2.gz	BDRRAPRDZLETQH-UHFFFAOYSA-N	-1	3	327.771	2.961	50	70		EFIAHM
COc1ccc([C@H]2CC(=O)Oc3ccc(C(C)=O)c([O-])c32)cc1O	ZINC000217611646	277429981	/nfs/dbraw/zinc/42/99/81/277429981.db2.gz	GXQRNADCXWFYCR-GFCCVEGCSA-N	-1	3	328.320	2.750	50	70	biogenic	EFIAHM
O=C(Nc1cnn(CC2CCOCC2)c1)c1cc(-c2ccco2)[n-]n1	ZINC000218199803	474145537	/nfs/dbraw/zinc/14/55/37/474145537.db2.gz	IGOBARNMEKREGP-UHFFFAOYSA-N	-1	3	341.371	2.545	50	70		EFIAHM
O=C(Nc1cnn(CC2CCOCC2)c1)c1cc(-c2ccco2)n[n-]1	ZINC000218199803	474145543	/nfs/dbraw/zinc/14/55/43/474145543.db2.gz	IGOBARNMEKREGP-UHFFFAOYSA-N	-1	3	341.371	2.545	50	70		EFIAHM
O=C(NCCc1ccncc1)c1c[n-]c2cc(Cl)ccc2c1=O	ZINC000218386151	241319792	/nfs/dbraw/zinc/31/97/92/241319792.db2.gz	KIPGJMAMWLVOTD-UHFFFAOYSA-N	-1	3	327.771	2.961	50	70		EFIAHM
CC[C@H]([N-]S(=O)(=O)c1cc(C)c(F)cc1Cl)C1CC(O)C1	ZINC000218300018	535927762	/nfs/dbraw/zinc/92/77/62/535927762.db2.gz	BBHRCBCNMZQUAX-ZPPKWKGLSA-N	-1	3	335.828	2.615	50	70		EFIAHM