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-])=C1C(=O)C(=O)N(c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000012364032	553359676	/nfs/dbraw/zinc/35/96/76/553359676.db2.gz	SKCSEEVLELGAQM-GOSISDBHSA-N	-2	3	500.514	3.341	50	30		KGEAHL
CC(=O)C1=C([O-])C(=O)N(c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000012364032	553359674	/nfs/dbraw/zinc/35/96/74/553359674.db2.gz	SKCSEEVLELGAQM-GOSISDBHSA-N	-2	3	500.514	3.341	50	30		KGEAHL
CC([O-])=C1C(=O)C(=O)N(c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000012364034	553359768	/nfs/dbraw/zinc/35/97/68/553359768.db2.gz	SKCSEEVLELGAQM-SFHVURJKSA-N	-2	3	500.514	3.341	50	30		KGEAHL
CC(=O)C1=C([O-])C(=O)N(c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000012364034	553359765	/nfs/dbraw/zinc/35/97/65/553359765.db2.gz	SKCSEEVLELGAQM-SFHVURJKSA-N	-2	3	500.514	3.341	50	30		KGEAHL
O=C([N-]CCCN1CCN(CCC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F)CC1)C(F)(F)C(F)(F)C(F)(F)F	ZINC000022790430	553750680	/nfs/dbraw/zinc/75/06/80/553750680.db2.gz	ADHMCTSNSMAERH-UHFFFAOYSA-N	-2	3	592.372	3.282	50	30		KGEAHL
COc1ccc(OC)c(S(=O)(=O)[N-]/N=C(/C)c2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])cc2)c1	ZINC000022827119	553753226	/nfs/dbraw/zinc/75/32/26/553753226.db2.gz	AGMBLDROBTUITG-ATVREWEFSA-N	-2	3	503.577	3.236	50	30		KGEAHL
COc1ccc(OC)c(S(=O)(=O)[N-]/N=C(/C)c2ccc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)[O-])cc2)c1	ZINC000022827123	553753240	/nfs/dbraw/zinc/75/32/40/553753240.db2.gz	AGMBLDROBTUITG-ZXTIZPPASA-N	-2	3	503.577	3.236	50	30		KGEAHL
COc1ccc(OC)c(S(=O)(=O)[N-]/N=C(/C)c2ccc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)[O-])cc2)c1	ZINC000022827127	553753220	/nfs/dbraw/zinc/75/32/20/553753220.db2.gz	AGMBLDROBTUITG-ZDPPFTNDSA-N	-2	3	503.577	3.236	50	30		KGEAHL
COc1ccc(OC)c(S(=O)(=O)[N-]/N=C(/C)c2ccc(NC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])cc2)c1	ZINC000022827131	553753266	/nfs/dbraw/zinc/75/32/66/553753266.db2.gz	AGMBLDROBTUITG-ZXCNWLNQSA-N	-2	3	503.577	3.236	50	30		KGEAHL
CCOc1ccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(CCC#N)CC4)cc(C(=O)[O-])c3c2)cc1	ZINC000032985258	553886349	/nfs/dbraw/zinc/88/63/49/553886349.db2.gz	SBNDKPPABCKIMX-UHFFFAOYSA-N	-2	3	509.588	3.168	50	30		KGEAHL
[O-]c1c(Br)cc(C=NN=c2nc(N3CCCC3)[nH]c(N3CCCC3)n2)c([O-])c1Br	ZINC000100947760	554536280	/nfs/dbraw/zinc/53/62/80/554536280.db2.gz	WKIGEMPDXTVHNP-UFFVCSGVSA-N	-2	3	527.221	3.454	50	30		KGEAHL
O=C1c2ccccc2C2=C1[C@H](c1cc(Br)c([O-])c(Br)c1)c1c(=O)[n-]c(=O)[nH]c1N2	ZINC000102055880	554872931	/nfs/dbraw/zinc/87/29/31/554872931.db2.gz	GZIYTCPZOCZBQY-LBPRGKRZSA-N	-2	3	517.133	3.459	50	30		KGEAHL
O=C1c2ccccc2C2=C1[C@@H](c1cc(Br)c([O-])c(Br)c1)c1c(=O)[n-]c(=O)[nH]c1N2	ZINC000102055884	554872910	/nfs/dbraw/zinc/87/29/10/554872910.db2.gz	GZIYTCPZOCZBQY-GFCCVEGCSA-N	-2	3	517.133	3.459	50	30		KGEAHL
CN(C)[C@@H]1C([O-])=C(C(=O)NC2c3ccccc3Oc3ccccc32)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12	ZINC000104102443	571373859	/nfs/dbraw/zinc/37/38/59/571373859.db2.gz	OADQMJHZFRFZFT-RHTBICNBSA-N	-2	3	624.646	3.312	50	30		KGEAHL
CN(C)[C@@H]1C(=O)C(C(=O)NC2c3ccccc3Oc3ccccc32)=C([O-])[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12	ZINC000104102443	571373857	/nfs/dbraw/zinc/37/38/57/571373857.db2.gz	OADQMJHZFRFZFT-RHTBICNBSA-N	-2	3	624.646	3.312	50	30		KGEAHL
O=S(=O)([N-]C([N-]S(=O)(=O)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)F)c1ccccc1	ZINC000198685905	571568106	/nfs/dbraw/zinc/56/81/06/571568106.db2.gz	KFKGNPJCQJVNIY-UHFFFAOYSA-N	-2	3	526.427	3.441	50	30		KGEAHL
CC(=N[O-])c1ccc(N2C(=O)[C@@H]3[C@H]4[C@@H]([C@@H]3C2=O)[C@H]2C=C[C@@H]4[C@H]3C(=O)N(c4ccc(C(C)=N[O-])cc4)C(=O)[C@H]32)cc1	ZINC000252612961	572268415	/nfs/dbraw/zinc/26/84/15/572268415.db2.gz	IXYKEFHGWCMCLK-NAFXPLBZSA-N	-2	3	538.560	3.056	50	30		KGEAHL
CC(=N[O-])c1ccc(N2C(=O)[C@H]3[C@H]4[C@@H]([C@@H]3C2=O)[C@H]2C=C[C@@H]4[C@H]3C(=O)N(c4ccc(C(C)=N[O-])cc4)C(=O)[C@H]32)cc1	ZINC000252612962	572268404	/nfs/dbraw/zinc/26/84/04/572268404.db2.gz	IXYKEFHGWCMCLK-OWNQXHSJSA-N	-2	3	538.560	3.056	50	30		KGEAHL
CC(=N[O-])c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2[C@@H]3[C@@H]3C=C[C@H]2[C@@H]2C(=O)N(c4ccc(C(C)=N[O-])cc4)C(=O)[C@@H]23)cc1	ZINC000252612964	572268431	/nfs/dbraw/zinc/26/84/31/572268431.db2.gz	IXYKEFHGWCMCLK-YWBSXBTGSA-N	-2	3	538.560	3.056	50	30		KGEAHL
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCc3nnc(-c4ccccc4[O-])o3)C1=O)O2	ZINC000253411445	572287569	/nfs/dbraw/zinc/28/75/69/572287569.db2.gz	OPUNXFQROKSAOZ-JVELKTRGSA-N	-2	3	531.521	3.157	50	30		KGEAHL
C/C(=N\[O-])c1ccc(N2C(=O)[C@H]3[C@H]4[C@@H]([C@@H]3C2=O)[C@H]2C=C[C@@H]4[C@H]3C(=O)N(c4ccc(/C(C)=N\[O-])cc4)C(=O)[C@H]32)cc1	ZINC000253623411	562881936	/nfs/dbraw/zinc/88/19/36/562881936.db2.gz	IXYKEFHGWCMCLK-BUFYLUHPSA-N	-2	3	538.560	3.056	50	30		KGEAHL
C/C(=N\[O-])c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2[C@@H]3[C@@H]3C=C[C@H]2[C@@H]2C(=O)N(c4ccc(/C(C)=N\[O-])cc4)C(=O)[C@@H]23)cc1	ZINC000253623412	562881940	/nfs/dbraw/zinc/88/19/40/562881940.db2.gz	IXYKEFHGWCMCLK-DJCHUCAVSA-N	-2	3	538.560	3.056	50	30		KGEAHL
C/C(=N\[O-])c1ccc(N2C(=O)[C@@H]3[C@H]4[C@@H]([C@@H]3C2=O)[C@H]2C=C[C@@H]4[C@H]3C(=O)N(c4ccc(/C(C)=N\[O-])cc4)C(=O)[C@H]32)cc1	ZINC000253623414	562881934	/nfs/dbraw/zinc/88/19/34/562881934.db2.gz	IXYKEFHGWCMCLK-XFSNRORLSA-N	-2	3	538.560	3.056	50	30		KGEAHL
O=C([O-])c1ccccc1[N-]S(=O)(=O)c1ccc(N=NC2CCS(=O)(=O)c3ccc(F)cc32)c([N+](=O)[O-])c1	ZINC000254518026	1060012208	/nfs/dbraw/zinc/01/22/08/1060012208.db2.gz	WAKBSQZXJFXUOF-UHFFFAOYSA-N	-2	3	548.530	3.227	50	30		KGEAHL
CN(C)[C@@H]1C([O-])=C(C(=O)NC2c3ccccc3Oc3ccccc32)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@H]3C[C@H]12	ZINC000257357436	572322048	/nfs/dbraw/zinc/32/20/48/572322048.db2.gz	OADQMJHZFRFZFT-ADOOAYPBSA-N	-2	3	624.646	3.312	50	30		KGEAHL
CN(C)[C@@H]1C(=O)C(C(=O)NC2c3ccccc3Oc3ccccc32)=C([O-])[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@H]3C[C@H]12	ZINC000257357436	572322047	/nfs/dbraw/zinc/32/20/47/572322047.db2.gz	OADQMJHZFRFZFT-ADOOAYPBSA-N	-2	3	624.646	3.312	50	30		KGEAHL
CN(C)[C@@H]1C([O-])=C(C(=O)NC2c3ccccc3Oc3ccccc32)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@@H]12	ZINC000257357437	572322032	/nfs/dbraw/zinc/32/20/32/572322032.db2.gz	OADQMJHZFRFZFT-OLVOLULZSA-N	-2	3	624.646	3.312	50	30		KGEAHL
CN(C)[C@@H]1C(=O)C(C(=O)NC2c3ccccc3Oc3ccccc32)=C([O-])[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@@H]12	ZINC000257357437	572322031	/nfs/dbraw/zinc/32/20/31/572322031.db2.gz	OADQMJHZFRFZFT-OLVOLULZSA-N	-2	3	624.646	3.312	50	30		KGEAHL
CN(C)[C@@H]1C([O-])=C(C(=O)NC2c3ccccc3Oc3ccccc32)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12	ZINC000257357438	572322041	/nfs/dbraw/zinc/32/20/41/572322041.db2.gz	OADQMJHZFRFZFT-SSZDJPNCSA-N	-2	3	624.646	3.312	50	30		KGEAHL
CN(C)[C@@H]1C(=O)C(C(=O)NC2c3ccccc3Oc3ccccc32)=C([O-])[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12	ZINC000257357438	572322040	/nfs/dbraw/zinc/32/20/40/572322040.db2.gz	OADQMJHZFRFZFT-SSZDJPNCSA-N	-2	3	624.646	3.312	50	30		KGEAHL
COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C=C(Nc2cc(-c3nn[n-]n3)ccc2C(=O)[O-])C[C@H]1C	ZINC000604405155	1059006492	/nfs/dbraw/zinc/00/64/92/1059006492.db2.gz	LEXJKZSYJZUITJ-ZZDSUILFSA-N	-2	3	525.905	3.154	50	30		KGEAHL
COc1cc(OC)c(Cl)c2c1C(=O)[C@]1(O2)C(=O)C=C(Nc2cc(-c3nn[n-]n3)ccc2C(=O)[O-])C[C@@H]1C	ZINC000888089858	1059129568	/nfs/dbraw/zinc/12/95/68/1059129568.db2.gz	LEXJKZSYJZUITJ-CCGUKBGLSA-N	-2	3	525.905	3.154	50	30		KGEAHL
COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C=C(Nc2cc(-c3nn[n-]n3)ccc2C(=O)[O-])C[C@@H]1C	ZINC000888089859	1059129595	/nfs/dbraw/zinc/12/95/95/1059129595.db2.gz	LEXJKZSYJZUITJ-JUZXBQNTSA-N	-2	3	525.905	3.154	50	30		KGEAHL
COc1cc(OC)c(Cl)c2c1C(=O)[C@]1(O2)C(=O)C=C(Nc2cc(-c3nn[n-]n3)ccc2C(=O)[O-])C[C@H]1C	ZINC000888089860	1059129640	/nfs/dbraw/zinc/12/96/40/1059129640.db2.gz	LEXJKZSYJZUITJ-VKTRGTBVSA-N	-2	3	525.905	3.154	50	30		KGEAHL