smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1[n-]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1N=Nc1ccc(S(=O)(=O)Nc2ccccc2)c(C)c1	ZINC000014979145	561752666	/nfs/dbraw/zinc/75/26/66/561752666.db2.gz	SFQBOTBDUOOSJB-ZELUPATCSA-N	-2	0	527.584	3.918	1	10	in-vivo	KHCFRL
CN(C)c1ccc([C@@H](NC(=O)c2ccc(C(F)(F)P(=O)([O-])[O-])cc2)C(=O)NCc2ccccc2)cc1	ZINC000026498209	561794724	/nfs/dbraw/zinc/79/47/24/561794724.db2.gz	CVVMNVGALTXNNI-JOCHJYFZSA-N	-2	0	517.469	3.767	1	10		KHCFRL
CN(C)c1ccc([C@H](NC(=O)c2ccc(C(F)(F)P(=O)([O-])[O-])cc2)C(=O)NCc2ccccc2)cc1	ZINC000026498213	561794847	/nfs/dbraw/zinc/79/48/47/561794847.db2.gz	CVVMNVGALTXNNI-QFIPXVFZSA-N	-2	0	517.469	3.767	1	10		KHCFRL
O=C(N[C@@H]1CCC[C@@H]1OC(=O)c1cc([O-])c(C(=O)c2c([O-])cccc2[N-]S(=O)(=O)C(F)(F)F)c(O)c1)c1ccc(O)cc1	ZINC000026579425	561804605	/nfs/dbraw/zinc/80/46/05/561804605.db2.gz	DCDVPUXSYIJFEH-IERDGZPVSA-N	-3	0	624.546	3.509	1	10		KHCFRL
O=C(N[C@H]1CCC[C@@H]1OC(=O)c1cc([O-])c(C(=O)c2c([O-])cccc2[N-]S(=O)(=O)C(F)(F)F)c(O)c1)c1ccc(O)cc1	ZINC000026579426	561804656	/nfs/dbraw/zinc/80/46/56/561804656.db2.gz	DCDVPUXSYIJFEH-KKSFZXQISA-N	-3	0	624.546	3.509	1	10		KHCFRL
O=C(N[C@@H]1CCC[C@H]1OC(=O)c1cc([O-])c(C(=O)c2c([O-])cccc2[N-]S(=O)(=O)C(F)(F)F)c(O)c1)c1ccc(O)cc1	ZINC000026579427	561804645	/nfs/dbraw/zinc/80/46/45/561804645.db2.gz	DCDVPUXSYIJFEH-IIBYNOLFSA-N	-3	0	624.546	3.509	1	10		KHCFRL
O=C(N[C@H]1CCC[C@H]1OC(=O)c1cc([O-])c(C(=O)c2c([O-])cccc2[N-]S(=O)(=O)C(F)(F)F)c(O)c1)c1ccc(O)cc1	ZINC000026579428	561804691	/nfs/dbraw/zinc/80/46/91/561804691.db2.gz	DCDVPUXSYIJFEH-HRAATJIYSA-N	-3	0	624.546	3.509	1	10		KHCFRL
Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(Cl)nc(Cl)n3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O	ZINC000027328433	561854219	/nfs/dbraw/zinc/85/42/19/561854219.db2.gz	WMMDLLKMVKWKIP-UHFFFAOYSA-N	-2	0	637.439	3.517	1	10		KHCFRL
Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(Cl)nc(Cl)n3)cc2S(=O)(=O)[O-])c2c1C(=O)c1ccccc1C2=O	ZINC000027406554	561855522	/nfs/dbraw/zinc/85/55/22/561855522.db2.gz	YXUBNRWSTPTZKD-UHFFFAOYSA-N	-2	0	637.439	3.517	1	10		KHCFRL
O=C([O-])[C@H](Cc1ccccc1)NC(=O)c1ccc(Cl)cc1[N-]S(=O)(=O)c1cccc2nsnc21	ZINC000049678104	562668420	/nfs/dbraw/zinc/66/84/20/562668420.db2.gz	LALFDMSTRARYCO-SFHVURJKSA-N	-2	0	516.988	3.571	1	10		KHCFRL
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)c1ccc(Cl)cc1[N-]S(=O)(=O)c1cccc2nsnc21	ZINC000049679926	562669062	/nfs/dbraw/zinc/66/90/62/562669062.db2.gz	LALFDMSTRARYCO-GOSISDBHSA-N	-2	0	516.988	3.571	1	10		KHCFRL
O=C1/C(=C/c2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])SC(=S)N1c1cccc(C(F)(F)F)c1	ZINC000049872386	562689994	/nfs/dbraw/zinc/68/99/94/562689994.db2.gz	RRZXTPXOJFEXJN-MLPAPPSSSA-N	-2	0	525.529	3.605	1	10		KHCFRL
Nc1c(S(=O)(=O)[O-])cc(Nc2cc(Nc3nc(Cl)nc(Cl)n3)cc(C(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O	ZINC000049888955	562691645	/nfs/dbraw/zinc/69/16/45/562691645.db2.gz	WNDJATPAYNDPLE-UHFFFAOYSA-N	-2	0	601.384	3.968	1	10		KHCFRL
O=C1CCC(=O)N1c1ccc(F)c(S(=O)(=O)[N-]c2cc(Sc3nc[nH]n3)c([O-])c3ccccc23)c1F	ZINC000084731538	562751702	/nfs/dbraw/zinc/75/17/02/562751702.db2.gz	SMOHLYVXOWCTGD-UHFFFAOYSA-N	-2	0	531.522	3.547	1	10		KHCFRL
O=S(=O)([N-]c1cc(Sc2nc[nH]n2)c([O-])c2ccccc12)c1ccn(S(=O)(=O)c2ccccc2)c1	ZINC000084758263	562752538	/nfs/dbraw/zinc/75/25/38/562752538.db2.gz	SGNXOQVAXQOQBW-UHFFFAOYSA-N	-2	0	527.609	3.654	1	10		KHCFRL
COc1cc(C[C@@H](OC(=O)[C@H]2c3c(c(O)ccc3/C=C/C(=O)O[C@@H](Cc3ccc(O)c(O)c3)C(=O)[O-])O[C@@H]2c2ccc(O)c(OC)c2)C(=O)[O-])ccc1O	ZINC000095099083	291813702	/nfs/dbraw/zinc/81/37/02/291813702.db2.gz	QSCGYNNTILLXMS-VAAHMZTCSA-N	-2	0	746.674	3.941	1	10	biogenic,in-vitro	KHCFRL
O=C([O-])Cc1ccc(NC(=O)CNC(=O)CCCCCC(=O)Oc2c(=O)c3c(O)cc([O-])cc3oc2-c2ccc(O)c(O)c2)cc1	ZINC000096934534	562803905	/nfs/dbraw/zinc/80/39/05/562803905.db2.gz	NZIFGYAHZLKXIV-UHFFFAOYSA-N	-2	0	634.594	3.520	1	10		KHCFRL
Cc1[n-]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1N=Nc1ccc(S(=O)(=O)Nc2ccccc2)c(C)c1	ZINC000100404507	562806937	/nfs/dbraw/zinc/80/69/37/562806937.db2.gz	SFQBOTBDUOOSJB-GJQPQMNHSA-N	-2	0	527.584	3.918	1	10	in-vivo	KHCFRL
Cc1[n-]n(-c2cc(S(=O)(=O)[O-])ccc2Cl)c(=O)c1NN=C1C(=O)C=C(S(=O)(=O)[O-])c2ccccc21	ZINC000169328939	562858396	/nfs/dbraw/zinc/85/83/96/562858396.db2.gz	FZGDXEPCWCAONO-GHVJWSGMSA-N	-3	0	538.947	3.895	1	10		KHCFRL
CC(=O)Oc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccccc3)c(OC(C)=O)c21	ZINC000253643377	562882589	/nfs/dbraw/zinc/88/25/89/562882589.db2.gz	CCCHQXUFDLOMEW-UHFFFAOYSA-N	-2	0	508.486	3.599	1	10		KHCFRL