smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC([O-])=C1c2ccc(NC(=O)c3ccc4ccccc4c3)cc2N([O-])C1=O	ZINC000100970608	222259898	/nfs/dbraw/zinc/25/98/98/222259898.db2.gz	CQXOCENXECGWEP-UNOMPAQXSA-N	-2	3	360.369	4.117	40	30		FIEBHL
COc1cc(/C=N\c2ccccc2[O-])ccc1OCc1ccc(C(=O)[O-])o1	ZINC000409385384	570754912	/nfs/dbraw/zinc/75/49/12/570754912.db2.gz	KIFDVJMMVBNGRI-NHDPSOOVSA-N	-2	3	367.357	4.022	40	30		FIEBHL
COc1cc(/C=N/c2ccc([O-])cc2)ccc1OCc1ccc(C(=O)[O-])o1	ZINC000409384874	570754996	/nfs/dbraw/zinc/75/49/96/570754996.db2.gz	GKDXOEASCIODDW-SRZZPIQSSA-N	-2	3	367.357	4.022	40	30		FIEBHL
Cc1cc(Cl)c([O-])c(-c2cc(-c3ccccc3[O-])c(C#N)c(N)n2)c1	ZINC000035977389	571211573	/nfs/dbraw/zinc/21/15/73/571211573.db2.gz	FQOMFKXNNSSZJM-UHFFFAOYSA-N	-2	3	351.793	4.243	40	30		FIEBHL
C=CCc1cccc(C=Nn2c(-c3ccc(C)cc3)n[n-]c2=S)c1[O-]	ZINC000037501444	519141564	/nfs/dbraw/zinc/14/15/64/519141564.db2.gz	DLSLPFJDNWPCJO-NDENLUEZSA-N	-2	3	350.447	4.232	40	30		FIEBHL
COc1cc([O-])c(CC=C(C)C)c([O-])c1C(=O)/C=C\c1ccc(O)cc1	ZINC000028539354	522769282	/nfs/dbraw/zinc/76/92/82/522769282.db2.gz	ORXQGKIUCDPEAJ-XFFZJAGNSA-N	-2	3	354.402	4.217	40	30	biogenic,in-vitro	FIEBHL
COc1ccc(Br)c(/C=N/c2cc(Cl)ccc2[O-])c1[O-]	ZINC000003141412	570525416	/nfs/dbraw/zinc/52/54/16/570525416.db2.gz	KNMKEKOPHXHWEE-REZTVBANSA-N	-2	3	356.603	4.273	40	30		FIEBHL
O=C([O-])c1ccc(Cn2cc(/C=N/c3ccc([O-])cc3)c3ccccc32)o1	ZINC000408542034	570526664	/nfs/dbraw/zinc/52/66/64/570526664.db2.gz	JGZCWSZCDPMIEY-SSDVNMTOSA-N	-2	3	360.369	4.437	40	30		FIEBHL
CC(C)(C)c1ccc(-c2n[n-]c(=S)n2N=Cc2ccc(O)cc2[O-])cc1	ZINC000037492628	208179375	/nfs/dbraw/zinc/17/93/75/208179375.db2.gz	FDHREDWHQNDUKI-JAIQZWGSSA-N	-2	3	368.462	4.199	40	30		FIEBHL
Cc1ccc(S(=O)(=O)[N-]c2ccccc2/N=C/c2ccccc2[O-])cc1	ZINC000018212409	570876593	/nfs/dbraw/zinc/87/65/93/570876593.db2.gz	KZKLXKQVYFMVMX-KGENOOAVSA-N	-2	3	366.442	4.252	40	30		FIEBHL
S=c1[n-]nc(NN=Cc2ccccc2OCc2ccccc2Cl)[n-]1	ZINC000006336703	526388917	/nfs/dbraw/zinc/38/89/17/526388917.db2.gz	OVORHOAHSLROKJ-GIJQJNRQSA-N	-2	3	359.842	4.146	40	30		FIEBHL
[O-]c1ccccc1/C=N/c1cc(Br)c([O-])c(Br)c1	ZINC000008380020	571310471	/nfs/dbraw/zinc/31/04/71/571310471.db2.gz	IMLIXTYNPUHUFE-FRKPEAEDSA-N	-2	3	371.028	4.373	40	30		FIEBHL
Cc1ccc(S(=O)(=O)[N-]c2ccccc2/N=C\c2ccccc2[O-])cc1	ZINC000104094076	222350277	/nfs/dbraw/zinc/35/02/77/222350277.db2.gz	KZKLXKQVYFMVMX-STZFKDTASA-N	-2	3	366.442	4.252	40	30		FIEBHL
[O-]c1cc(Br)c(/N=C/c2ccccc2[O-])c(Br)c1	ZINC000006528538	571310418	/nfs/dbraw/zinc/31/04/18/571310418.db2.gz	VDALCWIVMUDLPB-FRKPEAEDSA-N	-2	3	371.028	4.373	40	30		FIEBHL
CC(C)=CCC1=C([O-])[C@](O)(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C1[O-]	ZINC000100071914	210181374	/nfs/dbraw/zinc/18/13/74/210181374.db2.gz	VMSLCPKYRPDHLN-OAQYLSRUSA-N	-2	3	362.466	4.252	40	30	in-vitro	FIEBHL
CCOc1cc(C=Nn2c(=S)[n-]nc2-c2ccccc2)cc(Cl)c1[O-]	ZINC000045333961	571306308	/nfs/dbraw/zinc/30/63/08/571306308.db2.gz	ZKNGRTSWOQOMKV-VXLYETTFSA-N	-2	3	374.853	4.248	40	30		FIEBHL
Cc1ccc(O)c(/C(CCCC/C(=N\[O-])c2cc(C)ccc2O)=N/[O-])c1	ZINC000006189433	525331956	/nfs/dbraw/zinc/33/19/56/525331956.db2.gz	NIXGJLASULMVEC-KSTNYAOJSA-N	-2	3	356.422	4.332	40	30		FIEBHL
[O-]c1ccc(Br)cc1/C=N/c1cc(Br)ccc1[O-]	ZINC000101057839	222260554	/nfs/dbraw/zinc/26/05/54/222260554.db2.gz	LQWFAVRIYRXUMP-FRKPEAEDSA-N	-2	3	371.028	4.373	40	30		FIEBHL
C=CC(C)(C)c1c([O-])cc(OC)c2cc(-c3ccc([O-])cc3O)c(=O)oc21	ZINC000059778202	291079331	/nfs/dbraw/zinc/07/93/31/291079331.db2.gz	LCRIQVFKVCYUAO-UHFFFAOYSA-N	-2	3	368.385	4.049	40	30	biogenic,in-vitro	FIEBHL
C=CC(C)(C)c1c([O-])cc(OC)c2cc(-c3ccc(O)cc3[O-])c(=O)oc21	ZINC000059778202	291079333	/nfs/dbraw/zinc/07/93/33/291079333.db2.gz	LCRIQVFKVCYUAO-UHFFFAOYSA-N	-2	3	368.385	4.049	40	30	biogenic,in-vitro	FIEBHL
CC(CC/C(=N\[O-])c1ccccc1)(CC/C(=N\[O-])c1ccccc1)[N+](=O)[O-]	ZINC000104252923	520149877	/nfs/dbraw/zinc/14/98/77/520149877.db2.gz	SJOBLYMBGXOYQZ-MGJZZARISA-N	-2	3	369.421	4.339	40	30		FIEBHL
O=C([O-])c1ccc(Cn2cc(/C=N\c3ccccc3[O-])c3ccccc32)o1	ZINC000408544154	570526885	/nfs/dbraw/zinc/52/68/85/570526885.db2.gz	VEMKAPRVXAXOGQ-JJFYIABZSA-N	-2	3	360.369	4.437	40	30		FIEBHL
[O-]c1ccc(/C=N\c2ccc(Cl)cc2[O-])cc1I	ZINC000408962010	570703749	/nfs/dbraw/zinc/70/37/49/570703749.db2.gz	FLUSVZVFKVKIMY-APSNUPSMSA-N	-2	3	373.577	4.106	40	30		FIEBHL
CC(C)(C)c1ccc(-c2n[n-]c(=S)n2N=Cc2ccccc2[O-])cc1	ZINC000051340006	221035742	/nfs/dbraw/zinc/03/57/42/221035742.db2.gz	WTRXHZVUNGAFEX-NDENLUEZSA-N	-2	3	352.463	4.493	40	30		FIEBHL
CC(CC/C(=N/[O-])c1ccccc1)(CC/C(=N/[O-])c1ccccc1)[N+](=O)[O-]	ZINC000018008563	520149582	/nfs/dbraw/zinc/14/95/82/520149582.db2.gz	SJOBLYMBGXOYQZ-FRRVGIRPSA-N	-2	3	369.421	4.339	40	30		FIEBHL
Cc1ccc(S(=O)(=O)[N-]c2ccccc2/C(=N\[O-])c2ccccc2)cc1	ZINC000005260176	570622932	/nfs/dbraw/zinc/62/29/32/570622932.db2.gz	PXGHAQRFWKNDOJ-MRCUWXFGSA-N	-2	3	366.442	4.022	40	30		FIEBHL