smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@@H]1Sc2c(C(=O)[O-])c(=O)c3cc(F)c(N4CCN(Cc5ccc(N)cc5)CC4)cc3n21	ZINC000040498419	563144711	/nfs/dbraw/zinc/14/47/11/563144711.db2.gz	MKSDDVVVIQYNJW-ZDUSSCGKSA-N	-1	0	454.527	3.367	1	10		JGCFRM
Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[P@@](=O)([O-])Oc3ccc(Cl)cc3Cl)O2)c(=O)[nH]c1=O	ZINC000058598775	563208332	/nfs/dbraw/zinc/20/83/32/563208332.db2.gz	FPLSDTNCMQVOJH-IACUBPJLSA-N	-1	0	492.212	3.314	1	10		JGCFRM
COC(=O)CCc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(=O)c2ccc(C)[n+]([O-])c2)cc1	ZINC000034176845	563112419	/nfs/dbraw/zinc/11/24/19/563112419.db2.gz	JBOCAVWGWXRRSG-UHFFFAOYSA-N	-1	0	488.949	3.419	1	10		JGCFRM
CC(=O)OCCC=C(c1ccc(Br)cc1)C1SC(=S)N(CC(=O)[O-])C1=O	ZINC000027077842	563038964	/nfs/dbraw/zinc/03/89/64/563038964.db2.gz	GJGQAKBTDGGRQX-SQFISAMPSA-N	-1	0	458.355	3.448	1	10		JGCFRM
Cc1ccc(C(=O)c2cc(Cl)ccc2[N-]S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cn1	ZINC000038659370	563135237	/nfs/dbraw/zinc/13/52/37/563135237.db2.gz	NJJBNAKDZXDSKH-UHFFFAOYSA-N	-1	0	464.952	3.479	1	10		JGCFRM
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1	ZINC000013029687	562961169	/nfs/dbraw/zinc/96/11/69/562961169.db2.gz	MHUXYLWVGFPYNI-UHFFFAOYSA-N	-1	0	464.496	3.434	1	10		JGCFRM
COc1ccc2c(c1)c(/C=C1\C(=O)Nc3ccc(S(N)(=O)=O)cc31)cn2CCCCC(=O)[O-]	ZINC000013538961	562972907	/nfs/dbraw/zinc/97/29/07/562972907.db2.gz	BBSJLSSZMQQJCX-GRSHGNNSSA-N	-1	0	469.519	3.045	1	10		JGCFRM
O=C1c2c(cc(O)c([O-])c2[N+](=O)[O-])C[C@H]1CN1CCN(c2cccc(C(F)(F)F)c2)CC1	ZINC000027074694	563038890	/nfs/dbraw/zinc/03/88/90/563038890.db2.gz	QVIIHHRAKMOTME-ZDUSSCGKSA-N	-1	0	451.401	3.202	1	10		JGCFRM
CC(=O)Nc1ccc(C(=O)N2CCCCC2)c([N-]S(=O)(=O)c2cccc3nsnc32)c1	ZINC000035064984	563118702	/nfs/dbraw/zinc/11/87/02/563118702.db2.gz	PJTLUTSPJDXMLE-UHFFFAOYSA-N	-1	0	459.553	3.077	1	10		JGCFRM
O=C([O-])Cc1cccc(-c2ccccc2NC(=O)CCCNC(=O)c2cc(O)c(O)c(O)c2)c1	ZINC000035275861	563119855	/nfs/dbraw/zinc/11/98/55/563119855.db2.gz	POXVEIKQTLMBDN-UHFFFAOYSA-N	-1	0	464.474	3.246	1	10		JGCFRM
COc1ccc([C@@H]2SCC(=O)N2c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)c(O)c1	ZINC000045290617	563184889	/nfs/dbraw/zinc/18/48/89/563184889.db2.gz	GZLCSLHEVALUCA-NRFANRHFSA-N	-1	0	457.533	3.375	1	10		JGCFRM
CO[C@H]1c2cc3c(c(O)c2-c2c([O-])c4c(=O)[nH]c(C)cc4cc2[C@@H]1O)C(=O)c1ccc(C)c(O)c1C3=O	ZINC000015202981	560229169	/nfs/dbraw/zinc/22/91/69/560229169.db2.gz	AYAYSZMHAWZBCX-IGKIAQTJSA-N	-1	0	499.475	3.439	1	10	in-vitro	JGCFRM
Cc1ncccc1C(=O)c1cc(Cl)ccc1[N-]S(=O)(=O)c1ccc(S(C)(=O)=O)cc1	ZINC000038659368	563135228	/nfs/dbraw/zinc/13/52/28/563135228.db2.gz	PBWWTQKHYGHNOV-UHFFFAOYSA-N	-1	0	464.952	3.479	1	10		JGCFRM
C[C@H]1Sc2c(C(=O)[O-])c(=O)c3cc(F)c(N4CCN(Cc5ccc(N)cc5)CC4)cc3n21	ZINC000040498418	563144700	/nfs/dbraw/zinc/14/47/00/563144700.db2.gz	MKSDDVVVIQYNJW-CYBMUJFWSA-N	-1	0	454.527	3.367	1	10		JGCFRM
O=C1c2c(cc(O)c([O-])c2[N+](=O)[O-])C[C@@H]1CN1CCN(c2cccc(C(F)(F)F)c2)CC1	ZINC000027074701	563038856	/nfs/dbraw/zinc/03/88/56/563038856.db2.gz	QVIIHHRAKMOTME-CYBMUJFWSA-N	-1	0	451.401	3.202	1	10		JGCFRM
CS(=O)(=O)c1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(=O)c2cccnc2)cc1	ZINC000036403840	563129914	/nfs/dbraw/zinc/12/99/14/563129914.db2.gz	KQVKONIVITVLAM-UHFFFAOYSA-N	-1	0	450.925	3.170	1	10		JGCFRM
CS(=O)(=O)c1ccc(CCCC(=O)N2CCc3c(Cl)c(O)c([O-])c(Cl)c3C2)nc1	ZINC000058583797	563207945	/nfs/dbraw/zinc/20/79/45/563207945.db2.gz	YUOFSBZIDMHQRX-UHFFFAOYSA-N	-1	0	459.351	3.111	1	10		JGCFRM
Cc1cc(C(=O)c2cc(Cl)ccc2[N-]S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)ccn1	ZINC000038430166	563134482	/nfs/dbraw/zinc/13/44/82/563134482.db2.gz	HTNDACHVFIJNRL-UHFFFAOYSA-N	-1	0	464.952	3.479	1	10		JGCFRM
CS(=O)(=O)c1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2C(=O)c2ccncc2)cc1	ZINC000038578032	563135132	/nfs/dbraw/zinc/13/51/32/563135132.db2.gz	DZRGWDNZRXMHAP-UHFFFAOYSA-N	-1	0	495.376	3.279	1	10		JGCFRM
O=C([O-])[C@H]1[C@@H](C(=O)Nc2ccc3c(c2)OCO3)[C@@H](c2ccccc2)OC12C(=O)c1ccccc1C2=O	ZINC000013536418	562972682	/nfs/dbraw/zinc/97/26/82/562972682.db2.gz	AUJJOTPRSJZPAI-YPAWHYETSA-N	-1	0	485.448	3.260	1	10		JGCFRM
O=C([O-])c1cc(OC(=O)/C=C/c2ccc(O)c(O)c2)cc(OC(=O)/C=C/c2ccc(O)c(O)c2)c1	ZINC000013556371	562973798	/nfs/dbraw/zinc/97/37/98/562973798.db2.gz	SXLGXPZQECDQIF-FCXRPNKRSA-N	-1	0	478.409	3.445	1	10		JGCFRM
C[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1c(=O)c2c(O)cc([O-])cc2oc1-c1ccc(O)c(O)c1	ZINC000043023906	563165312	/nfs/dbraw/zinc/16/53/12/563165312.db2.gz	DWQACXURLMKHAH-JTQLQIEISA-N	-1	0	473.434	3.101	1	10		JGCFRM
COc1ccc([C@H]2SCC(=O)N2c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)c(O)c1	ZINC000045290614	563184895	/nfs/dbraw/zinc/18/48/95/563184895.db2.gz	GZLCSLHEVALUCA-OAQYLSRUSA-N	-1	0	457.533	3.375	1	10		JGCFRM
COCCNC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)c2ccccc2)cc1	ZINC000040423952	563142658	/nfs/dbraw/zinc/14/26/58/563142658.db2.gz	WBURUULAWCPTFS-UHFFFAOYSA-N	-1	0	453.520	3.486	1	10		JGCFRM