smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#CCn1cc(NC(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2[O-])cn1	ZINC000769737392	1078553611	/nfs/dbraw/zinc/55/36/11/1078553611.db2.gz	FFOKYKFDCOCSGP-UHFFFAOYSA-N	-2	1	403.445	2.227	20	30		HEEDML
Cc1cc([O-])c(C(=O)C=Cc2ccc(OCC(=O)[O-])c(Br)c2)c(=O)o1	ZINC000742429632	1076839423	/nfs/dbraw/zinc/83/94/23/1076839423.db2.gz	UMAHIRWFYKGNGY-OUMXJLHTSA-N	-2	1	409.188	2.141	20	30		HEEDML
C#CCCN1CCN(C(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2[O-])CC1	ZINC000744366146	1077372430	/nfs/dbraw/zinc/37/24/30/1077372430.db2.gz	DBABSAZMJDMYIK-UHFFFAOYSA-N	-2	1	419.528	2.036	20	30		HEEDML
O=[N+]([O-])c1ccc(CS(=O)(=O)[N-]N=Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])cc1	ZINC000746491547	1080092772	/nfs/dbraw/zinc/09/27/72/1080092772.db2.gz	JTSIVJVXTJICPS-UHFFFAOYSA-N	-2	1	414.783	2.316	20	30		HEEDML
O=c1cn[n-]c(=S)n1N=Cc1cc(Br)cc(Br)c1[O-]	ZINC000766483528	1079035358	/nfs/dbraw/zinc/03/53/58/1079035358.db2.gz	YJKCHDSWXYMTJM-UHFFFAOYSA-N	-2	1	406.059	2.040	20	30		HEEDML
Cn1cc(/C=C\C(=O)c2ccc(S(=O)(=O)[N-]c3ccc(C(=O)[O-])cc3)cc2)nn1	ZINC000741471528	1076536295	/nfs/dbraw/zinc/53/62/95/1076536295.db2.gz	NZNUNHKVZBCHFU-FLIBITNWSA-N	-2	1	412.427	2.210	20	30		HEEDML
C#CCN(CC#CC)C(=O)c1cc(S(=O)(=O)[N-]c2ccccc2OC)ccc1[O-]	ZINC000742004386	1076714008	/nfs/dbraw/zinc/71/40/08/1076714008.db2.gz	YVKCXRVWNZKABB-UHFFFAOYSA-N	-2	1	412.467	2.300	20	30		HEEDML
CC[C@H](C#N)Oc1cc(CNC(=O)c2cc(C)c3c(=O)[n-]c(=O)nc-3[n-]2)ccc1OC	ZINC000746261570	1078827611	/nfs/dbraw/zinc/82/76/11/1078827611.db2.gz	JYTLTTXWMQKHGK-CYBMUJFWSA-N	-2	1	423.429	2.364	20	30		HEEDML
N#CC1(NC(=O)c2cc([N-]S(=O)(=O)c3cccs3)ccc2[O-])CCOCC1	ZINC000769859454	1078582392	/nfs/dbraw/zinc/58/23/92/1078582392.db2.gz	PDGBJSCNMMLPIW-UHFFFAOYSA-N	-2	1	407.473	2.057	20	30		HEEDML
COCCN(CCC#N)C(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-]	ZINC000769762587	1078544697	/nfs/dbraw/zinc/54/46/97/1078544697.db2.gz	KHCPOJMZUKKLDY-UHFFFAOYSA-N	-2	1	409.489	2.257	20	30		HEEDML
Cc1c(C(=O)[O-])oc2c1C(=N[N-]S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1)CCC2	ZINC000746492393	1080093360	/nfs/dbraw/zinc/09/33/60/1080093360.db2.gz	RTGCKTKXTYTUCG-UHFFFAOYSA-N	-2	1	407.404	2.354	20	30		HEEDML
CC[C@@H](C#N)Oc1cc(CNC(=O)c2cc(C)c3c(=O)[n-]c(=O)nc-3[n-]2)ccc1OC	ZINC000746261572	1078827615	/nfs/dbraw/zinc/82/76/15/1078827615.db2.gz	JYTLTTXWMQKHGK-ZDUSSCGKSA-N	-2	1	423.429	2.364	20	30		HEEDML
C[C@H](Cn1cnc2c1ncnc2Nc1ccccc1OCC#N)OCP(=O)([O-])[O-]	ZINC001212597112	1080792513	/nfs/dbraw/zinc/79/25/13/1080792513.db2.gz	CPSYQXVCUCPFPJ-GFCCVEGCSA-N	-2	1	418.350	2.013	20	30		HEEDML
C#CC(C)(C)NC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O	ZINC000769858568	1078581007	/nfs/dbraw/zinc/58/10/07/1078581007.db2.gz	SKBUVYXFASDEGM-UHFFFAOYSA-N	-2	1	403.416	2.243	20	30		HEEDML
N#CCn1cc(NC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2[O-])cn1	ZINC000769738821	1078554423	/nfs/dbraw/zinc/55/44/23/1078554423.db2.gz	VCPITVLDDZLAOH-UHFFFAOYSA-N	-2	1	403.445	2.227	20	30		HEEDML
Cc1cc([O-])c(C(=O)C=Cc2ccc(OCC(=O)[O-])c(Br)c2)c(=O)o1	ZINC000742429634	1076839374	/nfs/dbraw/zinc/83/93/74/1076839374.db2.gz	UMAHIRWFYKGNGY-WPTTZPOMSA-N	-2	1	409.188	2.141	20	30		HEEDML
Cc1cc([O-])c(C(=O)C=Cc2ccc(OCC(=O)[O-])c(Br)c2)c(=O)o1	ZINC000742429637	1076839389	/nfs/dbraw/zinc/83/93/89/1076839389.db2.gz	UMAHIRWFYKGNGY-ZENLRNHISA-N	-2	1	409.188	2.141	20	30		HEEDML
Cc1cc([O-])c(C(=O)C=Cc2ccc(OCC(=O)[O-])c(Br)c2)c(=O)o1	ZINC000742429622	1076839443	/nfs/dbraw/zinc/83/94/43/1076839443.db2.gz	UMAHIRWFYKGNGY-ICTCPBKTSA-N	-2	1	409.188	2.141	20	30		HEEDML
Cn1cc(/C=C/C(=O)c2ccc(S(=O)(=O)[N-]c3ccc(C(=O)[O-])cc3)cc2)nn1	ZINC000741471527	1076536263	/nfs/dbraw/zinc/53/62/63/1076536263.db2.gz	NZNUNHKVZBCHFU-DHZHZOJOSA-N	-2	1	412.427	2.210	20	30		HEEDML