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([O-])c(/N=C/c2c([O-])ccc3ccccc32)c1	ZINC000019800771	182151578	/nfs/dbraw/zinc/15/15/78/182151578.db2.gz	XRGZYPNTZNCLGR-VCHYOVAHSA-N	-2	3	308.293	3.910	50	30		DHEAHL
[O-]/N=C/c1c2c(cc(Br)c1[O-])oc1c2CCCC1	ZINC000000201763	563230543	/nfs/dbraw/zinc/23/05/43/563230543.db2.gz	QBOZQSQRHBUPNU-GIDUJCDVSA-N	-2	3	310.147	3.588	50	30		DHEAHL
Cc1ccccc1-c1n[n-]c(=S)n1N=Cc1ccccc1[O-]	ZINC000001248984	563280622	/nfs/dbraw/zinc/28/06/22/563280622.db2.gz	YJHTWZDUHSYJBU-LICLKQGHSA-N	-2	3	310.382	3.504	50	30		DHEAHL
CCc1ccc([O-])c(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])c1	ZINC000015134283	181990393	/nfs/dbraw/zinc/99/03/93/181990393.db2.gz	VKKDNHBQYHQJQZ-CAOOACKPSA-N	-2	3	320.732	3.972	50	30		DHEAHL
CCc1ccc([O-])c(/N=C/c2cc([N+](=O)[O-])cc(C)c2[O-])c1	ZINC000002056882	563299230	/nfs/dbraw/zinc/29/92/30/563299230.db2.gz	AXWHJWHLECSMBT-RQZCQDPDSA-N	-2	3	300.314	3.627	50	30		DHEAHL
Cc1ccc(-c2n[n-]c(=S)n2N=Cc2ccccc2[O-])cc1	ZINC000005968895	181301933	/nfs/dbraw/zinc/30/19/33/181301933.db2.gz	JKFQQKYUOPATSW-LICLKQGHSA-N	-2	3	310.382	3.504	50	30		DHEAHL
O=C([O-])c1ccc([O-])c(/C=N/c2ccc(Br)cc2)c1	ZINC000000226590	563579968	/nfs/dbraw/zinc/57/99/68/563579968.db2.gz	YPLZYMNTJKVJOO-LZYBPNLTSA-N	-2	3	320.142	3.604	50	30		DHEAHL
CCCc1ccc([O-])c(/N=C/c2cc([N+](=O)[O-])ccc2[O-])c1	ZINC000004591069	181128236	/nfs/dbraw/zinc/12/82/36/181128236.db2.gz	FIFOXQSVOWPZAI-LICLKQGHSA-N	-2	3	300.314	3.709	50	30		DHEAHL
O=[N+]([O-])c1ccc(/N=C/c2c([O-])ccc3ccccc32)c([O-])c1	ZINC000059518585	184139710	/nfs/dbraw/zinc/13/97/10/184139710.db2.gz	NYZZGKRRBBQBHL-VCHYOVAHSA-N	-2	3	308.293	3.910	50	30		DHEAHL
[O-]c1ccccc1C=Nn1c(=S)[n-]nc1C1CCCCC1	ZINC000004889415	181168798	/nfs/dbraw/zinc/16/87/98/181168798.db2.gz	ZSGVLIPSSPRBLH-MHWRWJLKSA-N	-2	3	302.403	3.576	50	30		DHEAHL
Cc1ccc(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])c([O-])c1	ZINC000000219018	563579254	/nfs/dbraw/zinc/57/92/54/563579254.db2.gz	MTTPHMMZHUHKNT-FRKPEAEDSA-N	-2	3	306.705	3.718	50	30		DHEAHL
[O-]/N=C1/c2ccccc2/C(=N\[O-])[C@@H]1c1cccc2ccccc21	ZINC000252320762	257259094	/nfs/dbraw/zinc/25/90/94/257259094.db2.gz	PVMKFHVJUDWPHH-KENGGWMRSA-N	-2	3	302.333	3.994	50	30		DHEAHL
CCCCCCc1cc2cc(/C(C)=N/[O-])c(=O)oc2cc1[O-]	ZINC000013896923	563391372	/nfs/dbraw/zinc/39/13/72/563391372.db2.gz	DYSBGFNZHTVCTJ-WOJGMQOQSA-N	-2	3	303.358	3.820	50	30		DHEAHL
[O-]N=Cc1c2c(cc(Br)c1[O-])oc1c2CCCC1	ZINC000252625043	563610707	/nfs/dbraw/zinc/61/07/07/563610707.db2.gz	QBOZQSQRHBUPNU-UHFFFAOYSA-N	-2	3	310.147	3.588	50	30		DHEAHL
COc1cc(/C=C/C(=O)c2ccc([O-])cc2)cc(Cl)c1[O-]	ZINC000005128150	181206998	/nfs/dbraw/zinc/20/69/98/181206998.db2.gz	GWWHHGLSDOYACM-FARCUNLSSA-N	-2	3	304.729	3.656	50	30		DHEAHL
[O-]C1=CC(c2ccc(F)cc2)C=C([O-])C1c1nc2ccccc2[nH]1	ZINC000009287722	563352916	/nfs/dbraw/zinc/35/29/16/563352916.db2.gz	NRNNESDCQRTRLH-UHFFFAOYSA-N	-2	3	322.339	3.591	50	30		DHEAHL
COc1cc(/C=C\C(=O)c2ccc([O-])cc2)cc(Cl)c1[O-]	ZINC000096766255	185386564	/nfs/dbraw/zinc/38/65/64/185386564.db2.gz	GWWHHGLSDOYACM-UQCOIBPSSA-N	-2	3	304.729	3.656	50	30		DHEAHL
CCc1ccc([O-])c(N=Cc2cc([N+](=O)[O-])cc(C)c2[O-])c1	ZINC000252591147	563917374	/nfs/dbraw/zinc/91/73/74/563917374.db2.gz	AXWHJWHLECSMBT-UHFFFAOYSA-N	-2	3	300.314	3.627	50	30		DHEAHL
Cc1cccc([O-])c1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1[O-]	ZINC000000226664	563231433	/nfs/dbraw/zinc/23/14/33/563231433.db2.gz	NMHVCFSNLOBYSA-FRKPEAEDSA-N	-2	3	306.705	3.718	50	30		DHEAHL
O=C([O-])c1ccc(N=Cc2cc(Br)ccc2[O-])cc1	ZINC000254384696	563912624	/nfs/dbraw/zinc/91/26/24/563912624.db2.gz	DPNSNZZTWGHWJB-UHFFFAOYSA-N	-2	3	320.142	3.604	50	30		DHEAHL
[O-]C1=CC(c2cccs2)C=C([O-])C1c1nc2ccccc2[nH]1	ZINC000009287751	563353157	/nfs/dbraw/zinc/35/31/57/563353157.db2.gz	MWFFDPFSWXZZKE-UHFFFAOYSA-N	-2	3	310.378	3.513	50	30		DHEAHL
O=C1c2cccc3c2C(C([O-])=CC3)C([O-])=C1Cc1ccccc1	ZINC000101492360	563557729	/nfs/dbraw/zinc/55/77/29/563557729.db2.gz	KQFXVWXBWCFKME-UHFFFAOYSA-N	-2	3	304.345	3.996	50	30		DHEAHL
[O-]/N=C1/c2ccccc2/C(=N\[O-])[C@H]1c1cccc2ccccc21	ZINC000252320719	257259100	/nfs/dbraw/zinc/25/91/00/257259100.db2.gz	PVMKFHVJUDWPHH-DSRNDFOZSA-N	-2	3	302.333	3.994	50	30		DHEAHL
Cc1cc([N+](=O)[O-])cc(/N=C/c2cc(Cl)ccc2[O-])c1[O-]	ZINC000095482071	185373886	/nfs/dbraw/zinc/37/38/86/185373886.db2.gz	HVMOSCUGEAXEHJ-FRKPEAEDSA-N	-2	3	306.705	3.718	50	30		DHEAHL
O=C([O-])c1ccc(/N=C/c2cc(Br)ccc2[O-])cc1	ZINC000016699636	182058136	/nfs/dbraw/zinc/05/81/36/182058136.db2.gz	DPNSNZZTWGHWJB-LZYBPNLTSA-N	-2	3	320.142	3.604	50	30		DHEAHL
O=C([O-])c1cc(/N=C/c2c([O-])ccc3ccccc32)ccc1O	ZINC000004737866	181144407	/nfs/dbraw/zinc/14/44/07/181144407.db2.gz	ZREBRCBKSUZSLW-VXLYETTFSA-N	-2	3	307.305	3.700	50	30		DHEAHL
CC(C)c1ccc([O-])c(/N=C/c2cc([N+](=O)[O-])ccc2[O-])c1	ZINC000095482085	185373865	/nfs/dbraw/zinc/37/38/65/185373865.db2.gz	MBLCMTJMITUMMH-RQZCQDPDSA-N	-2	3	300.314	3.880	50	30		DHEAHL
O=C([O-])c1ccccc1/N=C/c1cc(Br)ccc1[O-]	ZINC000005514822	181252543	/nfs/dbraw/zinc/25/25/43/181252543.db2.gz	NQGZOBSSPFKBAH-LZYBPNLTSA-N	-2	3	320.142	3.604	50	30		DHEAHL
C/C(=N/N=C(/C)c1cc(F)ccc1[O-])c1cc(F)ccc1[O-]	ZINC000003913596	518449778	/nfs/dbraw/zinc/44/97/78/518449778.db2.gz	JYOQBINFNVKERP-QJUDHZBZSA-N	-2	3	304.296	3.609	50	30		DHEAHL
Cc1ccc(N=Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])c([O-])c1	ZINC000252621144	563918868	/nfs/dbraw/zinc/91/88/68/563918868.db2.gz	MTTPHMMZHUHKNT-UHFFFAOYSA-N	-2	3	306.705	3.718	50	30		DHEAHL
Cc1cccc(-c2n[n-]c(=S)n2N=Cc2ccccc2[O-])c1	ZINC000005981745	181303407	/nfs/dbraw/zinc/30/34/07/181303407.db2.gz	NKKZAQNRTYCTTD-LICLKQGHSA-N	-2	3	310.382	3.504	50	30		DHEAHL