smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])C1=CC(N=Nc2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)=CC(=NNc2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)C1=O	ZINC000077273649	553657576	/nfs/dbraw/zinc/65/75/76/553657576.db2.gz	XUCGEVUEJYLZHM-XUXOKTBYSA-N	-3	0	658.678	5.157	10	10	in-vitro	KKCERL
O=C1C=CC(=NNc2ccc(C3(c4ccc(NN=C5C(=O)C=Cc6cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c65)cc4)CCCCC3)cc2)C=C1	ZINC000150344782	571459461	/nfs/dbraw/zinc/45/94/61/571459461.db2.gz	FAGWZRMPTWLSNE-JKWOPUAESA-N	-2	0	686.768	8.825	10	10		KKCERL
CCN1c2ccc(S(=O)(=O)[O-])cc2C(C)(C)/C1=C\C=C\C1=[N+](CCCCCC(=O)NCCCC(=O)[O-])c2ccc(S(=O)(=O)[O-])cc2C1(C)C	ZINC000077286132	553658212	/nfs/dbraw/zinc/65/82/12/553658212.db2.gz	GPQQCXTVCWSLES-UHFFFAOYSA-O	-2	0	716.899	5.355	10	10	in-vitro	KKCERL
CC1(C)c2cc(S(=O)(=O)[O-])ccc2[N+](CCCCCC(=O)NCCN2C(=O)C=CC2=O)=C1/C=C/C=C1/N(CCCCCC(=O)[O-])c2ccc(S(=O)(=O)[O-])cc2C1(C)C	ZINC000094303212	553696071	/nfs/dbraw/zinc/69/60/71/553696071.db2.gz	WJQSIVQPQBUMRL-UHFFFAOYSA-O	-2	0	840.010	5.041	10	10	in-vitro	KKCERL
O=C([O-])c1cc(NC2=NC(=O)C(=Cc3ccc(-c4ccc(Br)cc4)o3)S2)cc(C(=O)[O-])c1	ZINC000101084395	554580215	/nfs/dbraw/zinc/58/02/15/554580215.db2.gz	HLLJKOCNWHTZOW-VCHYOVAHSA-N	-2	0	513.325	5.188	10	10		KKCERL
O=S(=O)([N-]c1ccc([N-]S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc1)c1cc(Cl)c(Cl)cc1Cl	ZINC000049872071	562689722	/nfs/dbraw/zinc/68/97/22/562689722.db2.gz	LXORABIOWJRMFJ-UHFFFAOYSA-N	-2	0	595.140	7.209	10	10		KKCERL
Nc1ccc2cc(S(=O)(=O)[O-])c(N=Nc3ccc(N=Nc4ccc(N=Nc5ccccc5)c5cc(S(=O)(=O)[O-])ccc45)c4cc(S(=O)(=O)[O-])ccc34)c(O)c2c1	ZINC000150349961	571461666	/nfs/dbraw/zinc/46/16/66/571461666.db2.gz	FZGYDRMMZZMMDK-PEKBXLOJSA-N	-3	0	811.836	9.420	10	10		KKCERL
CN(c1ccccc1)c1nc(Cl)nc(Nc2cc(S(=O)(=O)[O-])cc3c2C(=O)C(=NNc2ccccc2S(=O)(=O)[O-])C(S(=O)(=O)[O-])=C3)n1	ZINC000150345403	571459897	/nfs/dbraw/zinc/45/98/97/571459897.db2.gz	RSCFBSYAPQOCQT-ULIFNZDWSA-N	-3	0	722.139	5.051	10	10		KKCERL
COc1cc(C2(c3ccc(N=Nc4c(O)c5cc(O)ccc5cc4S(=O)(=O)[O-])c(OC)c3)CCCCC2)ccc1N=Nc1c(O)c2cc(O)ccc2cc1S(=O)(=O)[O-]	ZINC000150349249	571461460	/nfs/dbraw/zinc/46/14/60/571461460.db2.gz	LREXSNYMCUVGLE-CHQNLTHESA-N	-2	0	828.878	9.407	10	10		KKCERL
Nc1ccc2cc(S(=O)(=O)[O-])c([N-][NH+]=C3C=CC4=CC(S(=O)(=O)[O-])=C(N=Nc5ccc(N=Nc6ccc(N)c7cc(S(=O)(=O)[O-])ccc67)cc5)C(=O)C4=C3)c(O)c2c1	ZINC000232321405	572187794	/nfs/dbraw/zinc/18/77/94/572187794.db2.gz	XOJQUIDDFVRDCO-IUHJAEDGSA-N	-2	0	842.850	8.708	10	10		KKCERL
Cc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)c(C)n1-c1cccc(C(=O)[O-])c1	ZINC000020344756	553639970	/nfs/dbraw/zinc/63/99/70/553639970.db2.gz	DMHFQOCCRLUAKB-JAIQZWGSSA-N	-2	0	508.328	5.062	10	10		KKCERL
Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)c(OCc4ccc(C(=O)[O-])cc4)c(Cl)c3)C2=O)cc1	ZINC000100137218	554226995	/nfs/dbraw/zinc/22/69/95/554226995.db2.gz	ZUGKYLNZEXRURI-GRSHGNNSSA-N	-2	0	525.344	5.245	10	10		KKCERL
CC(C)(c1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1)c1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1	ZINC000150349885	571461611	/nfs/dbraw/zinc/46/16/11/571461611.db2.gz	RQUGCIZZMSXQGX-UHFFFAOYSA-N	-2	0	828.881	6.708	10	10		KKCERL
O=C([O-])c1ccccc1-c1c2cc(Cl)c(=O)cc-2oc2c1ccc([O-])c2CNc1ccccc1CN(Cc1ccccn1)Cc1ccccn1	ZINC000072132780	553644022	/nfs/dbraw/zinc/64/40/22/553644022.db2.gz	UHNQTFFTOHVMJY-UHFFFAOYSA-N	-2	0	683.164	8.227	10	10	in-vitro	KKCERL
Cc1cc(-c2ccc(NN=C3C=Cc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c4C3=O)c(C)c2)ccc1NN=C1C=Cc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c2C1=O	ZINC000169289774	562851751	/nfs/dbraw/zinc/85/17/51/562851751.db2.gz	COXVTLYNGOIATD-YKSAKOAQSA-N	-4	0	872.894	6.670	10	10		KKCERL
Nc1ccc(N=Nc2ccc(NC(=O)c3ccc(N=Nc4c(N)c5c(cc4S(=O)(=O)[O-])C=C(S(=O)(=O)[O-])C(=NNc4ccccc4)C5=O)cc3)cc2)c(N)c1	ZINC000150349957	571461675	/nfs/dbraw/zinc/46/16/75/571461675.db2.gz	CJBSTBQSKQOJNB-MVTQBLMVSA-N	-2	0	780.805	8.284	10	10		KKCERL
O=C1C=CC(N=Nc2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)=CC1=NNc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1	ZINC000077273644	553657551	/nfs/dbraw/zinc/65/75/51/553657551.db2.gz	ZUOKIDHOXLRZTG-FMWAKIAMSA-N	-2	0	614.669	5.458	10	10	in-vitro	KKCERL
CC(=Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)c1c(CSc2ccc(Cl)cc2)[n-]n(-c2nc3ccccc3s2)c1=O	ZINC000150346761	571460697	/nfs/dbraw/zinc/46/06/97/571460697.db2.gz	KYSGBLHMTQQMOT-KOEQRZSOSA-N	-2	0	653.236	7.088	10	10		KKCERL
Nc1ccc(N=Nc2ccc(N=Nc3c(N)c4c(cc3S(=O)(=O)[O-])C=C(S(=O)(=O)[O-])C(=NNc3ccc(N=Nc5ccc(N)cc5N)cc3)C4=O)cc2)c(N)c1	ZINC000095669621	553706710	/nfs/dbraw/zinc/70/67/10/553706710.db2.gz	YILRCDLYJGTFTH-SSBBCRENSA-N	-2	0	795.824	8.611	10	10		KKCERL
COc1cc(-c2ccc(NN=C3C(=O)C=Cc4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c43)c(OC)c2)ccc1N=Nc1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1	ZINC000150349245	571461483	/nfs/dbraw/zinc/46/14/83/571461483.db2.gz	ZLTQWYRZPUULAJ-VJETXLNASA-N	-2	0	818.864	8.630	10	10		KKCERL
Cc1ccccc1N=Nc1ccc(NN=C2c3ccc(S(=O)(=O)[O-])cc3C=C(S(=O)(=O)[O-])C2=O)c(C)c1	ZINC000044459960	554302140	/nfs/dbraw/zinc/30/21/40/554302140.db2.gz	BJJVXUJLPKXFRE-PAMTUDGESA-N	-2	0	540.579	6.486	10	10		KKCERL
Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Cc3ccc(Nc4cc(S(=O)(=O)[O-])c(N)c5c4C(=O)c4ccccc4C5=O)cc3)cc2)c2c1C(=O)c1ccccc1C2=O	ZINC000095591002	553705441	/nfs/dbraw/zinc/70/54/41/553705441.db2.gz	FXFJDZPYMDXPPM-UHFFFAOYSA-N	-2	0	800.827	5.973	10	10		KKCERL
O=C1C=CC(=[NH+][N-]c2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccc([N+](=O)[O-])cc4)c(O)c32)C([O-])=C1N=Nc1cc([N+](=O)[O-])ccc1[O-]	ZINC000232321347	572187733	/nfs/dbraw/zinc/18/77/33/572187733.db2.gz	LGXQDISFLSBKEI-PKDJZJALSA-N	-4	0	754.628	7.218	10	10		KKCERL
O=c1ccc(=NNc2ccc(Nc3ccc([N+](=O)[O-])cc3S(=O)(=O)[O-])cc2)c(=O)c1=NNc1ccc(Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)[O-])cc1	ZINC000232320383	572187764	/nfs/dbraw/zinc/18/77/64/572187764.db2.gz	PRTJMBOYQRLTOD-LBYUQGKWSA-N	-2	0	750.684	7.726	10	10		KKCERL
Cc1ccc(S(=O)(=O)Oc2ccc(N=Nc3ccc(-c4ccc(NN=C5C(=O)c6ccc(S(=O)(=O)[O-])cc6C=C5S(=O)(=O)[O-])cc4C)c(C)c3)cc2)cc1	ZINC000095669633	553706784	/nfs/dbraw/zinc/70/67/84/553706784.db2.gz	YSHSHWHUIBZXKJ-VJETXLNASA-N	-2	0	786.866	9.230	10	10		KKCERL
Cc1ccc(S(=O)(=O)Oc2ccc(/N=N/c3ccc(/N=N/c4ccc(Nc5ccc([N+](=O)[O-])cc5S(=O)(=O)[O-])cc4)c4cc(S(=O)(=O)[O-])ccc34)c(C)c2)cc1	ZINC000150349899	571461661	/nfs/dbraw/zinc/46/16/61/571461661.db2.gz	AIQRLFDTIPINJV-QYGUTFKISA-N	-2	0	816.852	9.200	10	10		KKCERL