smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=[N+]([O-])c1ccc(/C=N/c2cc(Cc3ccc([O-])c(/N=C/c4ccc([N+](=O)[O-])cc4)c3)ccc2[O-])cc1	ZINC000003091153	527346159	/nfs/dbraw/zinc/34/61/59/527346159.db2.gz	KDKVIEAZLGRZIB-LPHFKDDMSA-N	-2	1	496.479	6.006	40	30		JKEBML
CCc1ccc2oc(-c3cc(/N=C/c4c([O-])ccc5cc([N+](=O)[O-])ccc54)ccc3[O-])nc2c1	ZINC000016162188	556127776	/nfs/dbraw/zinc/12/77/76/556127776.db2.gz	TZPHYERLOMTMIC-MZJWZYIUSA-N	-2	1	453.454	6.280	40	30		JKEBML
C[C@@H]1CCc2cc(F)cc3c([O-])c(CCC4=C([O-])c5cc(F)cc6c5[C@H](C4=O)[C@@H](C)CC6)c(=O)n1c23	ZINC000100968105	569778027	/nfs/dbraw/zinc/77/80/27/569778027.db2.gz	PEKRLYBKGACEOS-QUVIJQCPSA-N	-2	1	491.534	5.643	40	30		JKEBML
Cc1cc(Br)c(O)c(/C=N/c2c(Br)cc(O)cc2Br)c1	ZINC000038162488	569799589	/nfs/dbraw/zinc/79/95/89/569799589.db2.gz	LIWMOCWRGRRXLP-NGYBGAFCSA-N	-2	1	463.951	5.444	40	30		JKEBML
COc1ccc(/N=C2\S/C(=C\c3ccc([O-])c(Cl)c3)C(=O)N2Cc2ccc(C(=O)[O-])cc2)cc1	ZINC000408931815	570080239	/nfs/dbraw/zinc/08/02/39/570080239.db2.gz	QPZSGFXGUZCBAG-AVXIRIOFSA-N	-2	1	494.956	5.557	40	30		JKEBML
C[C@H]1CCc2cc(F)cc3c2[C@H]1C(=O)C(CCc1c([O-])c2cc(F)cc4c2n(c1=O)[C@@H](C)CC4)=C3[O-]	ZINC000102709709	130255726	/nfs/dbraw/zinc/25/57/26/130255726.db2.gz	PEKRLYBKGACEOS-QIPPXTIRSA-N	-2	1	491.534	5.643	40	30		JKEBML
CC1(C)CC(=O)C2=C(C1)N(CCC(=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1ccc([O-])c(Cl)c1	ZINC000016577895	520254466	/nfs/dbraw/zinc/25/44/66/520254466.db2.gz	GBLLBCAKSMDVCC-UHFFFAOYSA-N	-2	1	471.981	5.206	40	30		JKEBML
Oc1cc(Br)c(/N=C/c2cc(Cc3ccccc3Cl)ccc2O)c(Br)c1	ZINC000038162493	569799622	/nfs/dbraw/zinc/79/96/22/569799622.db2.gz	GXVNSGQJWMYMLY-BHGWPJFGSA-N	-2	1	495.598	6.618	40	30		JKEBML
CCc1ccc(/N=C2\S/C(=C\c3cc([N+](=O)[O-])c([O-])cc3[O-])C(=O)N2c2ccc(CC)cc2)cc1	ZINC000059104629	195388022	/nfs/dbraw/zinc/38/80/22/195388022.db2.gz	QJBMEANITAMRNJ-QAQAEODYSA-N	-2	1	489.553	5.939	40	30		JKEBML
O=[N+]([O-])c1cc(Br)cc(/C=N\c2ccc([O-])c(-c3nc4ccccc4s3)c2)c1[O-]	ZINC000015134298	527327731	/nfs/dbraw/zinc/32/77/31/527327731.db2.gz	BFEQTHUMDSGPAQ-YVNNLAQVSA-N	-2	1	470.304	5.796	40	30		JKEBML
Oc1cc(Br)c(/N=C/c2cc(Cc3ccccc3)ccc2O)c(Br)c1	ZINC000038162491	569799557	/nfs/dbraw/zinc/79/95/57/569799557.db2.gz	FXDASAKPOQBEIO-FSJBWODESA-N	-2	1	461.153	5.964	40	30		JKEBML
C[C@@]1(C(=O)[O-])CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5cc(O)c([O-])cc5[C@]4(C)CC[C@@]3(C)[C@@H]2C1	ZINC000031165537	556393330	/nfs/dbraw/zinc/39/33/30/556393330.db2.gz	MEUCDRGPRSOAHE-BRUCSKOJSA-N	-2	1	452.591	5.976	40	30	biogenic,in-vitro	JKEBML
Cc1cc(Br)cc(/C=N/c2c(Br)cc(O)cc2Br)c1O	ZINC000038162482	569799603	/nfs/dbraw/zinc/79/96/03/569799603.db2.gz	FQXHUWCEDGLMGI-NGYBGAFCSA-N	-2	1	463.951	5.444	40	30		JKEBML
COc1cc(Br)cc(/C=N/c2c(Br)cc(O)cc2Br)c1O	ZINC000038162403	569799635	/nfs/dbraw/zinc/79/96/35/569799635.db2.gz	DCVHZLGESRMZQC-NGYBGAFCSA-N	-2	1	479.950	5.145	40	30		JKEBML
Cc1cc2nc(-c3cc(/N=C/c4c([O-])ccc5cc([N+](=O)[O-])ccc54)ccc3[O-])oc2c(C)c1	ZINC000003032266	525665477	/nfs/dbraw/zinc/66/54/77/525665477.db2.gz	MHPLEGKYGIPDSL-UVHMKAGCSA-N	-2	1	453.454	6.335	40	30		JKEBML
CCOc1cc(Br)cc(/C=N/c2c(Br)cc(O)cc2Br)c1O	ZINC000038162481	569799625	/nfs/dbraw/zinc/79/96/25/569799625.db2.gz	GYWSNQFQRDXDTH-FBCYGCLPSA-N	-2	1	493.977	5.535	40	30		JKEBML
CC(C)(C)c1cc(C([O-])(C(F)(F)F)C(F)(F)F)c([S-])c(C(O)(C(F)(F)F)C(F)(F)F)c1	ZINC000104234165	569843827	/nfs/dbraw/zinc/84/38/27/569843827.db2.gz	KMTSNMKHNRGHEY-UHFFFAOYSA-N	-2	1	498.329	5.897	40	30		JKEBML
C[C@H]1CCc2cc(F)cc3c2[C@@H]1C(=O)C(CCc1c([O-])c2cc(F)cc4c2n(c1=O)[C@@H](C)CC4)=C3[O-]	ZINC000102709703	130255699	/nfs/dbraw/zinc/25/56/99/130255699.db2.gz	PEKRLYBKGACEOS-ZDODERHWSA-N	-2	1	491.534	5.643	40	30		JKEBML
Cc1cc(Br)c([O-])c(/C=N/c2cc(Br)c([O-])c(Br)c2)c1	ZINC000038182151	569800472	/nfs/dbraw/zinc/80/04/72/569800472.db2.gz	NCZWROIKKVHBBV-NGYBGAFCSA-N	-2	1	463.951	5.444	40	30		JKEBML
C[C@@H]1CCc2cc(F)cc3c([O-])c(CCC4=C([O-])c5cc(F)cc6c5[C@@H](C4=O)[C@@H](C)CC6)c(=O)n1c23	ZINC000100968114	569777979	/nfs/dbraw/zinc/77/79/79/569777979.db2.gz	PEKRLYBKGACEOS-UDFDBXRZSA-N	-2	1	491.534	5.643	40	30		JKEBML