smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[NH2+]C[C@H](O)c1ccc2c(c1)[N-]S(=O)(=O)N2	ZINC000028758399	173377643	/nfs/dbraw/zinc/37/76/43/173377643.db2.gz	UDUAJIXBMMISHT-VIFPVBQESA-N	0	0	243.288	0.022	1	10		BCCFRN
C[C@@H](O)c1coc(=O)c2c(O)cc(O)c(O)c12	ZINC000014696925	176000007	/nfs/dbraw/zinc/00/00/07/176000007.db2.gz	HYXOJJOSLJPVJG-SCSAIBSYSA-N	0	0	238.195	0.963	1	10		BCCFRN
Cc1nc2c(nc1C)C(=O)c1nccnc1C2=O	ZINC000027524318	180071495	/nfs/dbraw/zinc/07/14/95/180071495.db2.gz	NKXPRIIIOOJSJL-UHFFFAOYSA-N	0	0	240.222	0.659	1	10		BCCFRN
CO[C@@]1(S(=O)(=O)[O-])C=C(N=N)C=C[C@H]1[NH3+]	ZINC000205449613	368404994	/nfs/dbraw/zinc/40/49/94/368404994.db2.gz	WZINZEIKRLGZDK-RNFRBKRXSA-N	0	0	233.249	0.029	2	10		BCCFRN
Cc1nc2c(n1C)C(=O)c1nccnc1C2=O	ZINC000027524371	180071714	/nfs/dbraw/zinc/07/17/14/180071714.db2.gz	BJBVZEVDUJABHO-UHFFFAOYSA-N	0	0	228.211	0.294	1	10		BCCFRN
CN(C)c1ccc(C=C[C@@H]2NC(=O)NC2=O)cc1	ZINC000073161386	188306753	/nfs/dbraw/zinc/30/67/53/188306753.db2.gz	KSEJKEPJABULPR-BWNDKRECSA-N	0	0	245.282	0.974	1	10		BCCFRN
CCn1c(C)nc2c1C(=O)c1nccnc1C2=O	ZINC000027525162	172137933	/nfs/dbraw/zinc/13/79/33/172137933.db2.gz	NFXUNZMJLWIQAA-UHFFFAOYSA-N	0	0	242.238	0.777	1	10		BCCFRN
CCCN(C)N=Nc1n[nH]cc1C(N)=O	ZINC000018142706	169048868	/nfs/dbraw/zinc/04/88/68/169048868.db2.gz	QNANFCHDHMDVMH-OUKQBFOZSA-N	0	0	210.241	0.849	1	10		BCCFRN
CN(C)/N=N/c1ccc(C(N)=O)cc1C(N)=O	ZINC000018086338	172353033	/nfs/dbraw/zinc/35/30/33/172353033.db2.gz	SAEWRXJCWURQQT-BUHFOSPRSA-N	0	0	235.247	0.445	1	10		BCCFRN
NC(=O)C(N=Nc1ccccc1)=C(N)N	ZINC000102976970	181192796	/nfs/dbraw/zinc/19/27/96/181192796.db2.gz	IWQCRGGEGLIWHV-HUMLOLMPSA-N	0	0	205.221	0.560	1	10		BCCFRN
Nc1ccc(Cn2cnc3nc[nH]c(=O)c32)cc1	ZINC000027109812	181710970	/nfs/dbraw/zinc/71/09/70/181710970.db2.gz	YKZAPSBQEGPUDM-UHFFFAOYSA-N	0	0	241.254	0.750	1	10		BCCFRN
CN(CO)/N=N/c1ccc(C(N)=O)cc1	ZINC000027179526	172802126	/nfs/dbraw/zinc/80/21/26/172802126.db2.gz	YQDDGBUWRRRNAY-VAWYXSNFSA-N	0	0	208.221	0.666	1	10		BCCFRN
CO[C@@]1(S(=O)(=O)[O-])C=C(N=N)C=C[C@@H]1[NH3+]	ZINC000205449636	348519538	/nfs/dbraw/zinc/51/95/38/348519538.db2.gz	WZINZEIKRLGZDK-NKWVEPMBSA-N	0	0	233.249	0.029	2	10		BCCFRN
CO[C@]1(S(=O)(=O)[O-])C=C(N=N)C=C[C@H]1[NH3+]	ZINC000205449623	368404864	/nfs/dbraw/zinc/40/48/64/368404864.db2.gz	WZINZEIKRLGZDK-RQJHMYQMSA-N	0	0	233.249	0.029	2	10		BCCFRN
O=C1c2cccc([N+](=O)[O-])c2C(=O)[C@H]2O[C@@H]12	ZINC000169329544	182842764	/nfs/dbraw/zinc/84/27/64/182842764.db2.gz	VBHRJASIGQTQGW-VHSXEESVSA-N	0	0	219.152	0.741	1	10		BCCFRN
O=C1c2cccc3c2N(CCC3)C(=O)C1=O	ZINC000003957297	132316069	/nfs/dbraw/zinc/31/60/69/132316069.db2.gz	LOGJHKARPDLIGK-UHFFFAOYSA-N	0	0	215.208	0.731	1	10		BCCFRN
CN(CCO)/N=N/c1ccc(C(N)=O)cc1	ZINC000027999977	172746598	/nfs/dbraw/zinc/74/65/98/172746598.db2.gz	KQHGGWMHNAHQIU-OUKQBFOZSA-N	0	0	222.248	0.708	1	10		BCCFRN
Cn1ncc2c1C(=O)c1[nH]cc3c1C2=NCC3	ZINC000013687139	180825498	/nfs/dbraw/zinc/82/54/98/180825498.db2.gz	ATGICACRADRXFQ-UHFFFAOYSA-N	0	0	226.239	0.686	1	10		BCCFRN
CN(C)/N=N/c1cc(C(N)=O)cc(C(N)=O)c1	ZINC000017062537	172353628	/nfs/dbraw/zinc/35/36/28/172353628.db2.gz	LIJHGYBDMGAYCH-BUHFOSPRSA-N	0	0	235.247	0.445	1	10		BCCFRN
CC1(C)[NH2+][C@H](C(=O)[O-])Cc2ccc(O)c(O)c21	ZINC000014722986	290753821	/nfs/dbraw/zinc/75/38/21/290753821.db2.gz	YSTJZXIGARTMCG-ZETCQYMHSA-N	0	0	237.255	0.932	1	10	biogenic,in-vitro	BCCFRN
[NH3+][C@@H](Cc1cc(O)c(O)cc1[18F])C(=O)[O-]	ZINC000100079068	181553594	/nfs/dbraw/zinc/55/35/94/181553594.db2.gz	PAXWQORCRCBOCU-RPDRGXCHSA-N	0	0	214.183	0.191	1	10	in-man	BCCFRN
CO[C@]1(S(=O)(=O)[O-])C=C(N=N)C=C[C@@H]1[NH3+]	ZINC000205449650	368405067	/nfs/dbraw/zinc/40/50/67/368405067.db2.gz	WZINZEIKRLGZDK-BQBZGAKWSA-N	0	0	233.249	0.029	2	10		BCCFRN
CCN1CNS(=O)(=O)c2cc(OC)ccc21	ZINC000028656109	132334242	/nfs/dbraw/zinc/33/42/42/132334242.db2.gz	JSXOLUYPSRUBHR-UHFFFAOYSA-N	0	0	242.300	0.771	1	10		BCCFRN
CCCN(C)N=Nc1nc[nH]c1C(N)=O	ZINC000017783624	169048804	/nfs/dbraw/zinc/04/88/04/169048804.db2.gz	XSTZIXYREHOXDB-OUKQBFOZSA-N	0	0	210.241	0.849	1	10		BCCFRN
CN(C)/N=N/c1ccccc1C(=O)NCC(N)=O	ZINC000018091052	172353760	/nfs/dbraw/zinc/35/37/60/172353760.db2.gz	JOBFKBJTVGSVIS-CCEZHUSRSA-N	0	0	249.274	0.462	1	10		BCCFRN
C[NH2+]C[C@@H](O)c1ccc2c(c1)[N-]S(=O)(=O)N2	ZINC000028758396	173366496	/nfs/dbraw/zinc/36/64/96/173366496.db2.gz	UDUAJIXBMMISHT-SECBINFHSA-N	0	0	243.288	0.022	1	10		BCCFRN
CCOC(=O)N1CCN(N(O)N=O)CC1	ZINC000029127119	170239119	/nfs/dbraw/zinc/23/91/19/170239119.db2.gz	VIRIYNMCDAOSQI-DHZHZOJOSA-N	0	0	218.213	0.027	1	10		BCCFRN
O=c1oc(-c2cc(O)c(O)c(O)c2)ns1	ZINC000169334466	183011920	/nfs/dbraw/zinc/01/19/20/183011920.db2.gz	HNZMOJFDTPPLBY-UHFFFAOYSA-N	0	0	227.197	0.880	1	10		BCCFRN
C[C@H](O)c1coc(=O)c2c(O)cc(O)c(O)c12	ZINC000014696927	177017761	/nfs/dbraw/zinc/01/77/61/177017761.db2.gz	HYXOJJOSLJPVJG-BYPYZUCNSA-N	0	0	238.195	0.963	1	10		BCCFRN