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(/N=C/c2cc(Br)ccc2[O-])c([O-])c1	ZINC000100033340	563982302	/nfs/dbraw/zinc/98/23/02/563982302.db2.gz	IGIZOBVAPBCLPK-VIZOYTHASA-N	-2	3	337.129	3.519	50	30		EHEAHL
Cc1ccc([O-])c2c1[C@H](C)/C(=C/c1ccc([O-])c([N+](=O)[O-])c1)C2=O	ZINC000096935772	1021609291	/nfs/dbraw/zinc/60/92/91/1021609291.db2.gz	CBMYRCBAUDDCQP-VPMLRQHESA-N	-2	3	325.320	3.698	50	30		EHEAHL
CCCc1ccc([O-])c(/N=C/c2cc([N+](=O)[O-])cc(OC)c2[O-])c1	ZINC000004132710	563495675	/nfs/dbraw/zinc/49/56/75/563495675.db2.gz	OGWHVIUUDMEZJC-VCHYOVAHSA-N	-2	3	330.340	3.718	50	30		EHEAHL
CCOc1cccc(-c2n[n-]c(=S)n2N=Cc2ccccc2[O-])c1	ZINC000001277925	564033355	/nfs/dbraw/zinc/03/33/55/564033355.db2.gz	CODYGSVQVDRRRC-WOJGMQOQSA-N	-2	3	340.408	3.594	50	30		EHEAHL
Cc1ccc([O-])c2c1[C@@H](C)/C(=C/c1ccc([O-])c([N+](=O)[O-])c1)C2=O	ZINC000096935773	1021610391	/nfs/dbraw/zinc/61/03/91/1021610391.db2.gz	CBMYRCBAUDDCQP-BZPKPHBRSA-N	-2	3	325.320	3.698	50	30		EHEAHL
Cc1ccc([O-])c2c1[C@H](C)/C(=C\c1ccc([O-])c([N+](=O)[O-])c1)C2=O	ZINC000035292708	202295803	/nfs/dbraw/zinc/29/58/03/202295803.db2.gz	CBMYRCBAUDDCQP-CEXMDJMXSA-N	-2	3	325.320	3.698	50	30		EHEAHL
CCc1c([O-])c(C(C)=N[O-])c(=O)n(-c2ccccc2)c1-c1ccccc1	ZINC000252601723	564121167	/nfs/dbraw/zinc/12/11/67/564121167.db2.gz	FCAXIMLOEHPSKC-UHFFFAOYSA-N	-2	3	348.402	3.971	50	30	aggregator	EHEAHL
CC(=N[O-])c1c([O-])c(C)c(-c2ccccc2)n(-c2ccccc2)c1=O	ZINC000252610376	564121463	/nfs/dbraw/zinc/12/14/63/564121463.db2.gz	IBELVYVTRSBECF-UHFFFAOYSA-N	-2	3	334.375	3.717	50	30		EHEAHL
CC(=O)C=C([O-])c1c(C)[n-]n(-c2ccc(Cl)cc2Cl)c1=O	ZINC000100095873	563982342	/nfs/dbraw/zinc/98/23/42/563982342.db2.gz	NYOWXLJIIDMHJN-ALCCZGGFSA-N	-2	3	327.167	3.838	50	30		EHEAHL
O=C([O-])CCC/N=C(\c1ccc(Cl)cc1)c1cc(F)ccc1[O-]	ZINC000012428918	201845550	/nfs/dbraw/zinc/84/55/50/201845550.db2.gz	RRAXPPHKWFOGGL-LVZFUZTISA-N	-2	3	335.762	3.887	50	30		EHEAHL
CC(C)C(=O)[N-]C([N-]c1ccccc1F)(C(F)(F)F)C(F)(F)F	ZINC000012401198	564050398	/nfs/dbraw/zinc/05/03/98/564050398.db2.gz	VCYLQBAHYUYXAP-UHFFFAOYSA-N	-2	3	346.246	3.831	50	30		EHEAHL
[O-]c1ccc(Cl)cc1C=Nn1c(=S)[n-]nc1-c1ccccc1	ZINC000005516937	563536535	/nfs/dbraw/zinc/53/65/35/563536535.db2.gz	ZKEMXGXCRMHCJE-RQZCQDPDSA-N	-2	3	330.800	3.849	50	30		EHEAHL
C/C(=N/[O-])c1c([O-])c(C)c(-c2ccccc2)n(-c2ccccc2)c1=O	ZINC000018032989	563847449	/nfs/dbraw/zinc/84/74/49/563847449.db2.gz	IBELVYVTRSBECF-STZFKDTASA-N	-2	3	334.375	3.717	50	30		EHEAHL
CCC(=O)[N-]C([N-]c1cccc(F)c1)(C(F)(F)F)C(F)(F)F	ZINC000001856276	564088955	/nfs/dbraw/zinc/08/89/55/564088955.db2.gz	MXOVSHPGEPHRFF-UHFFFAOYSA-N	-2	3	332.219	3.585	50	30		EHEAHL
C=CCc1cccc(C=Nn2c(=S)[n-]nc2-c2ccccc2)c1[O-]	ZINC000006492915	563569969	/nfs/dbraw/zinc/56/99/69/563569969.db2.gz	PEMIHEDWSNAPDD-XDHOZWIPSA-N	-2	3	336.420	3.924	50	30		EHEAHL
O=[N+]([O-])c1ccc([O-])c(/N=C/c2cc(Br)ccc2[O-])c1	ZINC000005427505	563532251	/nfs/dbraw/zinc/53/22/51/563532251.db2.gz	SUBBKZMSBSBDLO-VIZOYTHASA-N	-2	3	337.129	3.519	50	30		EHEAHL
CCc1c([O-])c(/C(C)=N\[O-])c(=O)n(-c2ccccc2)c1-c1ccccc1	ZINC000018009687	563847064	/nfs/dbraw/zinc/84/70/64/563847064.db2.gz	FCAXIMLOEHPSKC-HMAPJEAMSA-N	-2	3	348.402	3.971	50	30		EHEAHL
[O-]c1ccccc1C=Nn1c(=S)[n-]nc1-c1cccc(Cl)c1	ZINC000001276318	564117909	/nfs/dbraw/zinc/11/79/09/564117909.db2.gz	HJDJLVIVDLCDEF-RQZCQDPDSA-N	-2	3	330.800	3.849	50	30		EHEAHL
[O-]c1ccc2ccccc2c1C=Nn1c(=S)[n-]nc1-c1ccco1	ZINC000009329907	211069777	/nfs/dbraw/zinc/06/97/77/211069777.db2.gz	PQGQDBZBFJSHFW-VCHYOVAHSA-N	-2	3	336.376	3.942	50	30		EHEAHL
CCCC(=O)[N-]C([N-]c1ccccc1F)(C(F)(F)F)C(F)(F)F	ZINC000012419228	211374582	/nfs/dbraw/zinc/37/45/82/211374582.db2.gz	CEGBZZDAAXWONA-UHFFFAOYSA-N	-2	3	346.246	3.975	50	30		EHEAHL
C=CCc1cccc(C=Nn2c(=S)[n-]nc2-c2ccco2)c1[O-]	ZINC000001296641	563382683	/nfs/dbraw/zinc/38/26/83/563382683.db2.gz	PLCAZEATBLXMAP-LICLKQGHSA-N	-2	3	326.381	3.517	50	30		EHEAHL
CC1=Nc2ccccc2[N-]C(=NC(=O)C=CC(=O)[O-])[C@H]1c1ccccc1	ZINC000018266866	563851958	/nfs/dbraw/zinc/85/19/58/563851958.db2.gz	OOEBMBVFKDEHLL-TZZQJPOUSA-N	-2	3	347.374	3.554	50	30		EHEAHL
CC1=Nc2ccccc2[N-]C(=NC(=O)C=CC(=O)[O-])[C@@H]1c1ccccc1	ZINC000018266863	563851851	/nfs/dbraw/zinc/85/18/51/563851851.db2.gz	OOEBMBVFKDEHLL-CVTTXWKISA-N	-2	3	347.374	3.554	50	30		EHEAHL
COc1cc([N+](=O)[O-])cc(/C=N/c2cc(C(C)C)ccc2[O-])c1[O-]	ZINC000102414149	219202300	/nfs/dbraw/zinc/20/23/00/219202300.db2.gz	QOKYIFHRGRAQDH-GIJQJNRQSA-N	-2	3	330.340	3.889	50	30		EHEAHL
CCOc1ccc(-c2n[n-]c(=S)n2N=Cc2ccccc2[O-])cc1	ZINC000005906661	564056882	/nfs/dbraw/zinc/05/68/82/564056882.db2.gz	UUJXOKUFERZAAK-WOJGMQOQSA-N	-2	3	340.408	3.594	50	30		EHEAHL
Cc1c2c(ccc1[O-])C(=O)/C(=C/c1ccc([O-])c(Br)c1)O2	ZINC000299738325	564150505	/nfs/dbraw/zinc/15/05/05/564150505.db2.gz	VWNPSPAYVTVDHQ-AUWJEWJLSA-N	-2	3	347.164	3.785	50	30		EHEAHL
O=[N+]([O-])c1cc(Br)cc(/C=N/c2ccc([O-])cc2)c1[O-]	ZINC000006221227	563561172	/nfs/dbraw/zinc/56/11/72/563561172.db2.gz	OHMKYCXZOFVJIV-VIZOYTHASA-N	-2	3	337.129	3.519	50	30		EHEAHL
CCC(=O)[N-]C([N-]c1ccccc1F)(C(F)(F)F)C(F)(F)F	ZINC000001856275	564088932	/nfs/dbraw/zinc/08/89/32/564088932.db2.gz	UOKORTHVNULANK-UHFFFAOYSA-N	-2	3	332.219	3.585	50	30		EHEAHL
O=C([O-])c1ccccc1C1=C2C=CC(=O)C=C2Cc2cc([O-])ccc21	ZINC000091297650	563975251	/nfs/dbraw/zinc/97/52/51/563975251.db2.gz	CNSSFXZFUWLXTR-UHFFFAOYSA-N	-2	3	330.339	3.514	50	30		EHEAHL
C=CCc1cccc2cc(-c3nc4cc(C(=O)[O-])ccc4[n-]3)c(=O)oc21	ZINC000004370968	210181793	/nfs/dbraw/zinc/18/17/93/210181793.db2.gz	XAKLSERHEMIAGM-UHFFFAOYSA-N	-2	3	346.342	3.763	50	30		EHEAHL
COc1cc(/C=C/C(=O)c2ccc([O-])cc2)cc(Br)c1[O-]	ZINC000006639586	210666525	/nfs/dbraw/zinc/66/65/25/210666525.db2.gz	NKPBEUDNCITGOU-FARCUNLSSA-N	-2	3	349.180	3.765	50	30		EHEAHL
Cc1ccc([O-])c2c1[C@@H](C)/C(=C\c1ccc([O-])c([N+](=O)[O-])c1)C2=O	ZINC000035292709	213017825	/nfs/dbraw/zinc/01/78/25/213017825.db2.gz	CBMYRCBAUDDCQP-QVIVLVACSA-N	-2	3	325.320	3.698	50	30		EHEAHL
COc1cc(/C=C2\Oc3c(ccc([O-])c3C)C2=O)cc(Cl)c1[O-]	ZINC000299738360	564150509	/nfs/dbraw/zinc/15/05/09/564150509.db2.gz	ZYYNHAABAWHTBC-AUWJEWJLSA-N	-2	3	332.739	3.684	50	30		EHEAHL
COc1cc(C(=O)/C=C/c2cc(Cl)c([O-])c(OC)c2)ccc1[O-]	ZINC000008322779	522049063	/nfs/dbraw/zinc/04/90/63/522049063.db2.gz	IZLVCIBJDBKYDI-HWKANZROSA-N	-2	3	334.755	3.665	50	30		EHEAHL
O=[N+]([O-])c1cc(Br)cc(/C=N/c2ccccc2[O-])c1[O-]	ZINC000006222282	563561758	/nfs/dbraw/zinc/56/17/58/563561758.db2.gz	GZUIWZKZQWFGMM-VIZOYTHASA-N	-2	3	337.129	3.519	50	30		EHEAHL
[O-]c1cc(O)ccc1C=Nn1c(=S)[n-]nc1-c1cccc(Cl)c1	ZINC000006057895	564116376	/nfs/dbraw/zinc/11/63/76/564116376.db2.gz	ITRMZFHWIWIIET-CAOOACKPSA-N	-2	3	346.799	3.554	50	30		EHEAHL
C=CCOc1ccc([C@@H](NCc2ccc(C)cc2)P(=O)([O-])[O-])cc1	ZINC000012997548	564135830	/nfs/dbraw/zinc/13/58/30/564135830.db2.gz	QLEQSUMLLNEQRD-SFHVURJKSA-N	-2	3	347.351	3.526	50	30		EHEAHL
C=CCOc1ccc([C@H](NCc2ccc(C)cc2)P(=O)([O-])[O-])cc1	ZINC000012997547	564135880	/nfs/dbraw/zinc/13/58/80/564135880.db2.gz	QLEQSUMLLNEQRD-GOSISDBHSA-N	-2	3	347.351	3.526	50	30		EHEAHL