smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CNc1ccc(C=[NH+][N-]c2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)[O-])cc2[N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000014359812	553513601	/nfs/dbraw/zinc/51/36/01/553513601.db2.gz	KDIDAHVXIKXJSK-FSJBWODESA-N	-2	1	514.476	3.490	40	30		KGEBML
O=C([O-])c1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC1CCS(=O)(=O)c2ccc(F)cc21	ZINC000096019786	553716833	/nfs/dbraw/zinc/71/68/33/553716833.db2.gz	ZUQUZIYEZKUWKM-ULJHMMPZSA-N	-2	1	548.530	3.227	40	30		KGEBML
O=C([O-])c1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=Cc1cc2c(cc1[N+](=O)[O-])OCO2	ZINC000102980640	555187625	/nfs/dbraw/zinc/18/76/25/555187625.db2.gz	PXEIXVPMKOFNIW-LSHDLFTRSA-N	-2	1	529.443	3.177	40	30		KGEBML
O=C([O-])c1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC1CCS(=O)(=O)c2ccc(F)cc21	ZINC000102980708	555187597	/nfs/dbraw/zinc/18/75/97/555187597.db2.gz	ZUQUZIYEZKUWKM-JJIBRWJFSA-N	-2	1	548.530	3.227	40	30		KGEBML
O=C([O-])c1ccccc1[N-]S(=O)(=O)c1ccc([N-][NH+]=Cc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c([N+](=O)[O-])c1	ZINC000102982263	555188419	/nfs/dbraw/zinc/18/84/19/555188419.db2.gz	NGYSMOKASITWTQ-MFKUBSTISA-N	-2	1	570.540	3.285	40	30		KGEBML
CCN1c2ccccc2C(=NNc2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)[O-])cc2[N+](=O)[O-])C1=O	ZINC000102982310	555188389	/nfs/dbraw/zinc/18/83/89/555188389.db2.gz	ZDCXCMSDSSXYHI-DAFNUICNSA-N	-2	1	509.500	3.277	40	30		KGEBML
O=C([O-])c1ccccc1[N-]S(=O)(=O)c1ccc(NN=C2CCS(=O)(=O)c3ccc(F)cc32)c([N+](=O)[O-])c1	ZINC000102982443	555188755	/nfs/dbraw/zinc/18/87/55/555188755.db2.gz	WAKBSQZXJFXUOF-ULJHMMPZSA-N	-2	1	548.530	3.227	40	30		KGEBML
O=C([O-])c1ccccc1[N-]S(=O)(=O)c1ccc(NN=C2CCS(=O)(=O)c3ccc(F)cc32)c([N+](=O)[O-])c1	ZINC000102982447	555188734	/nfs/dbraw/zinc/18/87/34/555188734.db2.gz	WAKBSQZXJFXUOF-JJIBRWJFSA-N	-2	1	548.530	3.227	40	30		KGEBML
COc1cc(CN=Nc2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])cc1OC	ZINC000102982456	555188669	/nfs/dbraw/zinc/18/86/69/555188669.db2.gz	KPSAHNJWVQQPDE-FSJBWODESA-N	-2	1	545.486	3.465	40	30		KGEBML
COc1ccc(S(=O)(=O)[O-])cc1N=NC(=NNc1cc(S(=O)(=O)[O-])ccc1OC)C(=O)Nc1ccccc1	ZINC000104267041	571378134	/nfs/dbraw/zinc/37/81/34/571378134.db2.gz	FKFFIBHARVZJSX-LFBNEXSTSA-N	-2	1	563.570	3.345	40	30		KGEBML
COc1ccc(S(=O)(=O)[O-])cc1N=NC(=NNc1cc(S(=O)(=O)[O-])ccc1OC)C(=O)Nc1ccccc1	ZINC000104267047	571378059	/nfs/dbraw/zinc/37/80/59/571378059.db2.gz	FKFFIBHARVZJSX-XMHXSSCDSA-N	-2	1	563.570	3.345	40	30		KGEBML
COc1ccc(S(=O)(=O)[O-])cc1N=NC(=NNc1cc(S(=O)(=O)[O-])ccc1OC)C(=O)Nc1ccccc1	ZINC000104267051	571378099	/nfs/dbraw/zinc/37/80/99/571378099.db2.gz	FKFFIBHARVZJSX-JIFSVQRTSA-N	-2	1	563.570	3.345	40	30		KGEBML
COc1ccc(S(=O)(=O)[O-])cc1N=NC(=NNc1cc(S(=O)(=O)[O-])ccc1OC)C(=O)Nc1ccccc1	ZINC000104267055	571378055	/nfs/dbraw/zinc/37/80/55/571378055.db2.gz	FKFFIBHARVZJSX-IEBJKEOESA-N	-2	1	563.570	3.345	40	30		KGEBML
C=CCN1C(=O)/C(=C/c2cc(I)c(OCc3cccc(C(=O)[O-])c3)c(OC)c2)C(=O)[N-]C1=S	ZINC000408901422	1059030065	/nfs/dbraw/zinc/03/00/65/1059030065.db2.gz	FCESKXVARFOGKL-CXUHLZMHSA-N	-2	1	578.384	3.390	40	30		KGEBML
C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(C(=O)[O-])cc3)c(I)c2)C(=O)[N-]C1=S	ZINC000408902043	1059756664	/nfs/dbraw/zinc/75/66/64/1059756664.db2.gz	DWUUGOFCAGVCCE-MHWRWJLKSA-N	-2	1	548.358	3.381	40	30		KGEBML
C=CCN1C(=O)/C(=C/c2cc(I)c(OCc3ccc(C(=O)[O-])cc3)c(OC)c2)C(=O)[N-]C1=S	ZINC000408902097	1059030151	/nfs/dbraw/zinc/03/01/51/1059030151.db2.gz	FYQGGTQKAYDRBL-CXUHLZMHSA-N	-2	1	578.384	3.390	40	30		KGEBML
C#CCOc1c(I)cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)cc1I	ZINC000409338497	1059960045	/nfs/dbraw/zinc/96/00/45/1059960045.db2.gz	KXUHENLMJHGVJG-ONEGZZNKSA-N	-2	1	565.061	3.188	40	30		KGEBML