smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])c1ccc([N-]S(=O)(=O)c2cccc(C(=O)Nc3ccc(Br)cc3)c2)cc1	ZINC000006076529	554502476	/nfs/dbraw/zinc/50/24/76/554502476.db2.gz	CQMFBTVOBDDUTJ-UHFFFAOYSA-N	-2	1	475.320	4.200	40	0		JIABML
O=C([O-])[C@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(Cl)cc(Cl)c2)cc1	ZINC000035898164	569723388	/nfs/dbraw/zinc/72/33/88/569723388.db2.gz	AQSXQAZMIKJRGL-GOCROKSSSA-N	-2	1	483.373	4.480	40	0		JIABML
O=S(=O)([N-]c1nccs1)c1ccc([N-]S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1	ZINC000005942136	554496857	/nfs/dbraw/zinc/49/68/57/554496857.db2.gz	ZTOZXFXRRFLQAY-UHFFFAOYSA-N	-2	1	471.585	4.412	40	0		JIABML
CC(C)=C1[C@@H]2CC[C@H]1[C@@H](C(=O)[O-])[C@@H]2C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccc2C)cc1	ZINC000020418913	519393453	/nfs/dbraw/zinc/39/34/53/519393453.db2.gz	PYIXJCZMRZLAOG-TWRVUUBYSA-N	-2	1	468.575	4.428	40	0		JIABML
O=C(C=C([O-])C(=O)Nc1ccccc1)C[C@@H](c1ccccc1)c1c(=O)oc2ccccc2c1[O-]	ZINC000102951268	569829832	/nfs/dbraw/zinc/82/98/32/569829832.db2.gz	QHMRUIYNFKLZCE-NRFANRHFSA-N	-2	1	455.466	4.188	40	0		JIABML
Cc1[n-]n(-c2ccccc2)c(=O)c1C(=O)c1ccc(C([O-])=C2C(C)=NN(c3ccccc3)C2=O)cc1	ZINC000100570004	569764965	/nfs/dbraw/zinc/76/49/65/569764965.db2.gz	LDEVJZOGDZKACE-DNQXCXABSA-N	-2	1	478.508	4.130	40	0		JIABML
COc1cc(C=C(Sc2nc(C)n[nH]2)C(=O)[O-])cc(Cl)c1OCc1cccc(C(=O)[O-])c1	ZINC000409189890	570161552	/nfs/dbraw/zinc/16/15/52/570161552.db2.gz	UNQXCBFWDNGXAN-MFOYZWKCSA-N	-2	1	475.910	4.270	40	0		JIABML
COc1cc(C=C(Sc2n[nH]c(C)n2)C(=O)[O-])cc(Cl)c1OCc1cccc(C(=O)[O-])c1	ZINC000409189890	570161553	/nfs/dbraw/zinc/16/15/53/570161553.db2.gz	UNQXCBFWDNGXAN-MFOYZWKCSA-N	-2	1	475.910	4.270	40	0		JIABML
Cc1c(C(=O)[O-])c2cc([N-]S(=O)(=O)c3ccc(C)cc3)ccc2n1S(=O)(=O)c1ccc(C)cc1	ZINC000028580300	556335846	/nfs/dbraw/zinc/33/58/46/556335846.db2.gz	XUUIHWMKZRWKRU-UHFFFAOYSA-N	-2	1	498.582	4.303	40	0		JIABML
O=C([O-])COc1c(Br)cc(Br)cc1C=C1SC(=S)[N-]C1=O	ZINC000033562452	569627913	/nfs/dbraw/zinc/62/79/13/569627913.db2.gz	LKNYWBIQQJMYIX-WAPJZHGLSA-N	-2	1	453.133	4.004	40	0		JIABML
Cc1n[nH]c(SC(=Cc2ccc(OCc3ccc(C(=O)[O-])cc3)c(Br)c2)C(=O)[O-])n1	ZINC000409189129	570161394	/nfs/dbraw/zinc/16/13/94/570161394.db2.gz	DCPLFOVESXGIMN-MFOYZWKCSA-N	-2	1	490.335	4.371	40	0		JIABML
Cc1nc(SC(=Cc2ccc(OCc3ccc(C(=O)[O-])cc3)c(Br)c2)C(=O)[O-])n[nH]1	ZINC000409189129	570161395	/nfs/dbraw/zinc/16/13/95/570161395.db2.gz	DCPLFOVESXGIMN-MFOYZWKCSA-N	-2	1	490.335	4.371	40	0		JIABML
CC(C)=C1[C@@H]2CC[C@H]1[C@H](C(=O)[O-])[C@H]2C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccc2C)cc1	ZINC000035898158	569723317	/nfs/dbraw/zinc/72/33/17/569723317.db2.gz	PYIXJCZMRZLAOG-YDLSIGKMSA-N	-2	1	468.575	4.428	40	0		JIABML
O=S(=O)([N-]c1ccc(S(=O)(=O)[N-]c2ccccn2)cc1)c1ccc(Oc2ccccc2)cc1	ZINC000020495321	527249691	/nfs/dbraw/zinc/24/96/91/527249691.db2.gz	AOGZDCIDRRALPG-UHFFFAOYSA-N	-2	1	481.555	4.476	40	0		JIABML
O=C(C=C([O-])C(=O)Nc1ccccc1)C[C@H](c1ccccc1)c1c(=O)oc2ccccc2c1[O-]	ZINC000102951267	569829850	/nfs/dbraw/zinc/82/98/50/569829850.db2.gz	QHMRUIYNFKLZCE-OAQYLSRUSA-N	-2	1	455.466	4.188	40	0		JIABML
CC(C)=C1[C@@H]2CC[C@H]1[C@H](C(=O)[O-])[C@@H]2C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccc2C)cc1	ZINC000035898157	569723327	/nfs/dbraw/zinc/72/33/27/569723327.db2.gz	PYIXJCZMRZLAOG-CSGUBPAMSA-N	-2	1	468.575	4.428	40	0		JIABML
Cc1[n-]n(-c2ccccc2)c(=O)c1C(=O)c1ccc(C([O-])=C2C(C)=NN(c3ccccc3)C2=O)cc1	ZINC000100570001	569764979	/nfs/dbraw/zinc/76/49/79/569764979.db2.gz	LDEVJZOGDZKACE-ZEQRLZLVSA-N	-2	1	478.508	4.130	40	0		JIABML
O=C([O-])[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(Cl)cc(Cl)c2)cc1	ZINC000020478305	526294199	/nfs/dbraw/zinc/29/41/99/526294199.db2.gz	AQSXQAZMIKJRGL-VVHMABOXSA-N	-2	1	483.373	4.480	40	0		JIABML
Cc1noc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc4ccccc4c3)cc2)c1C	ZINC000013948302	555658615	/nfs/dbraw/zinc/65/86/15/555658615.db2.gz	ZITQZVBWJOZIEQ-UHFFFAOYSA-N	-2	1	457.533	4.046	40	0		JIABML
O=S(=O)([N-]c1ccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)cc1)c1cccs1	ZINC000016101744	556126559	/nfs/dbraw/zinc/12/65/59/556126559.db2.gz	YZUZMNYXFJBHHP-UHFFFAOYSA-N	-2	1	462.496	4.369	40	0		JIABML
CCCc1nc(SC(=Cc2cc(Br)cc(Br)c2[O-])C(=O)[O-])n[nH]1	ZINC000408633517	569984587	/nfs/dbraw/zinc/98/45/87/569984587.db2.gz	ZDXTWAXCPBYNBQ-YHYXMXQVSA-N	-2	1	463.151	4.206	40	0		JIABML
O=C([O-])[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(Cl)cc(Cl)c2)cc1	ZINC000020478308	526336100	/nfs/dbraw/zinc/33/61/00/526336100.db2.gz	AQSXQAZMIKJRGL-KHGIDLIESA-N	-2	1	483.373	4.480	40	0		JIABML
O=C([O-])[C@@H]1[C@H](C(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(Cl)cc(Cl)c3)cc2)[C@@H]2CC[C@H]1C2	ZINC000035898163	569723369	/nfs/dbraw/zinc/72/33/69/569723369.db2.gz	AQSXQAZMIKJRGL-CUWOSUSNSA-N	-2	1	483.373	4.480	40	0		JIABML
COc1cc([N-]S(=O)(=O)c2ccc(Br)cc2)ccc1-c1ccc(C(=O)[O-])o1	ZINC000226352822	570037592	/nfs/dbraw/zinc/03/75/92/570037592.db2.gz	JLYCSEBODYRLNV-UHFFFAOYSA-N	-2	1	452.282	4.217	40	0		JIABML
O=C([O-])c1ccccc1NC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(Br)cc2)c1	ZINC000006064928	554500989	/nfs/dbraw/zinc/50/09/89/554500989.db2.gz	VGYMXXSTOKFWQQ-UHFFFAOYSA-N	-2	1	475.320	4.200	40	0		JIABML
CCc1nnc(S/C(=C\c2cc(Br)cc(Br)c2[O-])C(=O)[O-])o1	ZINC000408631306	569982879	/nfs/dbraw/zinc/98/28/79/569982879.db2.gz	HHYYYDKYMWOLCP-WTKPLQERSA-N	-2	1	450.108	4.080	40	0		JIABML
CC(C)=C1[C@@H]2CC[C@H]1[C@@H](C(=O)Nc1ccc(S(=O)(=O)[N-]c3ccccc3C)cc1)[C@@H]2C(=O)[O-]	ZINC000020418916	519393901	/nfs/dbraw/zinc/39/39/01/519393901.db2.gz	PYIXJCZMRZLAOG-IYRWYFENSA-N	-2	1	468.575	4.428	40	0		JIABML