smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N=C([S-])NN=Cc1cc([N+](=O)[O-])c([O-])cc1[O-]	ZINC000252477458	352515438	/nfs/dbraw/zinc/51/54/38/352515438.db2.gz	OGLRBZIKNNUFJE-UHFFFAOYSA-N	-3	3	256.243	0.584	50	30		CCEAHL
Nc1nc(N)c(C=NNc2ccc(C(=O)[O-])cc2)c(=O)[n-]1	ZINC000009235477	170367974	/nfs/dbraw/zinc/36/79/74/170367974.db2.gz	KACIQYPHJBPFKR-PJQLUOCWSA-N	-2	3	288.267	0.491	50	30		CCEAHL
COc1cc(CN=Nc2nn[n-]n2)cc([N+](=O)[O-])c1[O-]	ZINC000027501361	348099347	/nfs/dbraw/zinc/09/93/47/348099347.db2.gz	PKEUFBJTDGMTMI-ONNFQVAWSA-N	-2	3	279.216	0.268	50	30		CCEAHL
C=CC[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1F	ZINC000012997585	348024835	/nfs/dbraw/zinc/02/48/35/348024835.db2.gz	HKJXODOYNLXZLB-UHFFFAOYSA-N	-2	3	259.258	0.988	50	30		CCEAHL
Cc1nn(C)cc1/C=C/C(=O)c1c([O-])[n-]c(=O)sc1=O	ZINC000036619593	348167852	/nfs/dbraw/zinc/16/78/52/348167852.db2.gz	LVKVDBBRXHQIPT-ONEGZZNKSA-N	-2	3	293.304	0.440	50	30		CCEAHL
O=[N+]([O-])c1ccc(C2=NOC(=N/[O-])/C2=N\[O-])cc1	ZINC000100097824	389070885	/nfs/dbraw/zinc/07/08/85/389070885.db2.gz	LAXPJFMDURWNLF-PNQPDEHRSA-N	-2	3	250.170	0.947	50	30		CCEAHL
Cc1c(/C=C/C(=O)c2c([O-])[n-]c(=O)sc2=O)cnn1C	ZINC000036619576	348167744	/nfs/dbraw/zinc/16/77/44/348167744.db2.gz	QVTYUALPVFTJHI-ONEGZZNKSA-N	-2	3	293.304	0.440	50	30		CCEAHL
Cc1nnc(=O)[n-]c1NN=Cc1ccc([O-])c([N+](=O)[O-])c1	ZINC000038811695	174155969	/nfs/dbraw/zinc/15/59/69/174155969.db2.gz	DUOSWBXWWPCBTG-LFYBBSHMSA-N	-2	3	290.239	0.533	50	30		CCEAHL
COc1ccc(C=CC(=O)c2c([O-])[nH]c(=O)[n-]c2=O)cc1	ZINC000021658724	171318506	/nfs/dbraw/zinc/31/85/06/171318506.db2.gz	LKNROJMSZRQDJD-QPJJXVBHSA-N	-2	3	288.259	0.674	50	30	biogenic	CCEAHL
O=C1[N-]C(=S)NC(=O)C1=N[N-]c1ccccc1[N+](=O)[O-]	ZINC000004293281	347992366	/nfs/dbraw/zinc/99/23/66/347992366.db2.gz	RIDVDVJKHIJGFN-UHFFFAOYSA-N	-2	3	293.264	0.734	50	30		CCEAHL
COc1ccc(NC([O-])=NC(=O)C(C#N)=N[O-])cc1	ZINC000252620522	352520755	/nfs/dbraw/zinc/52/07/55/352520755.db2.gz	MFSCFLKHXJVGIK-UHFFFAOYSA-N	-2	3	262.225	0.697	50	30		CCEAHL
O=C1CS/C(=N/N=C/c2ccc([N+](=O)[O-])cc2[O-])[N-]1	ZINC000006862956	170250593	/nfs/dbraw/zinc/25/05/93/170250593.db2.gz	GPGUDHVQGBBNBB-NYYWCZLTSA-N	-2	3	280.265	0.853	50	30		CCEAHL
O=C1CN(N=Cc2cc([N+](=O)[O-])ccc2[O-])C(=O)[N-]1	ZINC000254623903	649905952	/nfs/dbraw/zinc/90/59/52/649905952.db2.gz	LKXZPSOOSIRTEI-UHFFFAOYSA-N	-2	3	264.197	0.186	50	30		CCEAHL
C=CCn1c(-c2cc([O-])[nH]c(=O)n2)n[n-]c1=S	ZINC000005185874	170075040	/nfs/dbraw/zinc/07/50/40/170075040.db2.gz	WPBQZBBDZUILOI-UHFFFAOYSA-N	-2	3	251.271	0.170	50	30		CCEAHL
CC(=O)C1=C([O-])c2ccccc2S(=O)(=O)N1C/C=N/[O-]	ZINC000101921929	278237004	/nfs/dbraw/zinc/23/70/04/278237004.db2.gz	IQELITVOSXPSPK-HOVAHTAHSA-N	-2	3	296.304	0.291	50	30		CCEAHL
O=C1CS/C(=N/N=C/c2cccc([N+](=O)[O-])c2[O-])[N-]1	ZINC000003043286	347976680	/nfs/dbraw/zinc/97/66/80/347976680.db2.gz	IZLSATQUKFKSSP-NYYWCZLTSA-N	-2	3	280.265	0.853	50	30		CCEAHL
Cc1nnc(=O)[n-]c1NN=Cc1ccc(C(=O)[O-])cc1	ZINC000004137297	347990191	/nfs/dbraw/zinc/99/01/91/347990191.db2.gz	XBFZZVNQEBBBNZ-AWNIVKPZSA-N	-2	3	273.252	0.618	50	30		CCEAHL
CC(=O)C1=C([O-])c2ccccc2S(=O)(=O)N1C/C=N/[O-]	ZINC000101921933	278225957	/nfs/dbraw/zinc/22/59/57/278225957.db2.gz	IQELITVOSXPSPK-XXLSNGBASA-N	-2	3	296.304	0.291	50	30		CCEAHL
CCn1nccc1/C=C/C(=O)c1c([O-])[n-]c(=O)sc1=O	ZINC000036621267	348167543	/nfs/dbraw/zinc/16/75/43/348167543.db2.gz	FVJABEMIGLUGIX-ONEGZZNKSA-N	-2	3	293.304	0.615	50	30		CCEAHL
Cn1nccc1/C=C/C(=O)c1c([O-])[n-]c(=O)sc1=O	ZINC000036621251	348167807	/nfs/dbraw/zinc/16/78/07/348167807.db2.gz	OSNLJNYHKMVVTN-NSCUHMNNSA-N	-2	3	279.277	0.132	50	30		CCEAHL
Cc1nnc(=O)[n-]c1NN=Cc1ccccc1C(=O)[O-]	ZINC000003947139	347988636	/nfs/dbraw/zinc/98/86/36/347988636.db2.gz	NKAKDCFPTXDGSU-AWNIVKPZSA-N	-2	3	273.252	0.618	50	30		CCEAHL
COc1cc(/C=N/OCC(=O)[O-])cc(OC)c1[O-]	ZINC000071772704	348911080	/nfs/dbraw/zinc/91/10/80/348911080.db2.gz	YBQHEWTWBYWEAG-LFYBBSHMSA-N	-2	3	255.226	0.845	50	30		CCEAHL
Cc1cccc([N+](=O)[O-])c1[N-]N=C1C(=O)[N-]C(=O)NC1=O	ZINC000006451023	170201981	/nfs/dbraw/zinc/20/19/81/170201981.db2.gz	HQXSETNJIADSOB-UHFFFAOYSA-N	-2	3	291.223	0.037	50	30		CCEAHL
O=C1CS/C(=N\N=C\c2cc([N+](=O)[O-])ccc2[O-])[N-]1	ZINC000006471177	170203878	/nfs/dbraw/zinc/20/38/78/170203878.db2.gz	ANHXICUXPQQMPD-NYYWCZLTSA-N	-2	3	280.265	0.853	50	30		CCEAHL
Cc1nnc(NN=Cc2ccc(O)cc2[O-])[n-]c1=O	ZINC000004158866	347989940	/nfs/dbraw/zinc/98/99/40/347989940.db2.gz	QCXHVVQPZFXOME-LFYBBSHMSA-N	-2	3	261.241	0.331	50	30		CCEAHL
O=c1nncc(NN=Cc2cc([N+](=O)[O-])ccc2[O-])[n-]1	ZINC000033837548	348147883	/nfs/dbraw/zinc/14/78/83/348147883.db2.gz	ZYNLKSQIVBWWCF-NYYWCZLTSA-N	-2	3	276.212	0.225	50	30		CCEAHL
CCn1ccc(/C=C/C(=O)c2c([O-])[n-]c(=O)sc2=O)n1	ZINC000036621385	348167729	/nfs/dbraw/zinc/16/77/29/348167729.db2.gz	MBHFAUKPOJPCIU-ONEGZZNKSA-N	-2	3	293.304	0.615	50	30		CCEAHL
Cc1cc(/C=C/C(=O)c2c([O-])[n-]c(=O)sc2=O)n(C)n1	ZINC000036621262	348167880	/nfs/dbraw/zinc/16/78/80/348167880.db2.gz	WUXXRXDUSIMMAO-ONEGZZNKSA-N	-2	3	293.304	0.440	50	30		CCEAHL
N#CC=C([O-])Nn1c(=O)c2ccccc2[n-]c1=S	ZINC000000425046	230366024	/nfs/dbraw/zinc/36/60/24/230366024.db2.gz	LWPIDONEXXMZLL-UHFFFAOYSA-N	-2	3	260.278	0.669	50	30		CCEAHL
O=C([O-])c1ccc(C=NNc2cnnc(=O)[n-]2)cc1	ZINC000003947093	347988314	/nfs/dbraw/zinc/98/83/14/347988314.db2.gz	TUQXTUGXLNBMRJ-LFYBBSHMSA-N	-2	3	259.225	0.309	50	30		CCEAHL
CN=C([S-])NN=Cc1cc([N+](=O)[O-])c([O-])cc1[O-]	ZINC000003993178	289789452	/nfs/dbraw/zinc/78/94/52/289789452.db2.gz	QAYCFUMGRPEIKV-WCIBSUBMSA-N	-3	3	270.270	0.845	50	30		CCEAHL
O=c1[n-]c(=O)c(N=Cc2cc([N+](=O)[O-])ccc2[O-])c[nH]1	ZINC000002901539	347975219	/nfs/dbraw/zinc/97/52/19/347975219.db2.gz	ZUAHEBJNJCXRDA-UUILKARUSA-N	-2	3	276.208	0.428	50	30		CCEAHL
O=C1[N-]C(=S)NC(=O)C1=N[N-]c1c(F)cccc1F	ZINC000006493872	348004561	/nfs/dbraw/zinc/00/45/61/348004561.db2.gz	NTSREYCFVWZUGS-UHFFFAOYSA-N	-2	3	284.247	0.264	50	30		CCEAHL
Cc1cc(=O)[n-]c(NN=Cc2ccc(O)cc2[O-])n1	ZINC000008619276	170343326	/nfs/dbraw/zinc/34/33/26/170343326.db2.gz	RYZIIDSCZBDEEN-AWNIVKPZSA-N	-2	3	260.253	0.936	50	30		CCEAHL