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(N2C(=O)C([O-])=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)cc1	ZINC000020080755	555629459	/nfs/dbraw/zinc/62/94/59/555629459.db2.gz	OPXLKRBZDYKCGM-FQEVSTJZSA-N	-2	1	468.292	5.475	50	30		JKEAML
CCCCCCCCCCCCCCCc1cc(=O)n(-c2ccc(S(=O)(=O)[O-])cc2)[n-]1	ZINC000100854424	569772396	/nfs/dbraw/zinc/77/23/96/569772396.db2.gz	YHGNHNFZDZLFJN-UHFFFAOYSA-N	-2	1	450.645	6.507	50	30		JKEAML
Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3cccc(C(=O)[O-])c3)[C@H]2c2ccc(Br)cc2)cc1	ZINC000101069777	569781106	/nfs/dbraw/zinc/78/11/06/569781106.db2.gz	XXOVQKBRZKGORG-MRJHHRETSA-N	-2	1	492.325	5.082	50	30		JKEAML
CCCCCCCCCCCCCCCC[C@H](CC(=O)Nc1cc(=O)n(-c2ccccc2)[n-]1)C(=O)[O-]	ZINC000102054160	569809187	/nfs/dbraw/zinc/80/91/87/569809187.db2.gz	OHZRUCGXRYGOQN-XMMPIXPASA-N	-2	1	499.696	6.815	50	30		JKEAML
Cc1ccc2oc(-c3ccc(N=Cc4cc(Cl)cc(Br)c4[O-])cc3[O-])nc2c1	ZINC000252623056	570087659	/nfs/dbraw/zinc/08/76/59/570087659.db2.gz	OJBJMOXAZVGLLL-UHFFFAOYSA-N	-2	1	457.711	6.381	50	30		JKEAML
Cc1ccc2nc(-c3ccc(/N=C/c4cccc(I)c4[O-])cc3[O-])oc2c1	ZINC000003085015	526240879	/nfs/dbraw/zinc/24/08/79/526240879.db2.gz	NOSQRMOOLGISRV-FOKLQQMPSA-N	-2	1	470.266	5.570	50	30		JKEAML
O=C([O-])COc1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Cl)cc2Cl)cc1	ZINC000008846445	554744962	/nfs/dbraw/zinc/74/49/62/554744962.db2.gz	SPHARBYMFNPXRW-QFIPXVFZSA-N	-2	1	498.318	5.240	50	30		JKEAML
Cc1ccc2oc(-c3cc(/N=C/c4cccc(I)c4[O-])ccc3[O-])nc2c1	ZINC000003089524	524085761	/nfs/dbraw/zinc/08/57/61/524085761.db2.gz	DZOUEWYOHIIKMW-FOKLQQMPSA-N	-2	1	470.266	5.570	50	30		JKEAML
C=CCCCCCCCCCCCCCC[C@@H](CC(=O)Nc1cc(=O)n(-c2ccccc2)[n-]1)C(=O)[O-]	ZINC000008397141	554571949	/nfs/dbraw/zinc/57/19/49/554571949.db2.gz	OSCANHQPEAEJAV-DEOSSOPVSA-N	-2	1	497.680	6.591	50	30		JKEAML
CCCCCCCCCCCCCCCC[C@@H](CC(=O)Nc1cc(=O)n(-c2ccccc2)[n-]1)C(=O)[O-]	ZINC000102054163	569809228	/nfs/dbraw/zinc/80/92/28/569809228.db2.gz	OHZRUCGXRYGOQN-DEOSSOPVSA-N	-2	1	499.696	6.815	50	30		JKEAML
CCCCOc1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)[N-]c3ccc(C(=O)[O-])cc3)cc2)cc1	ZINC000012634526	195066221	/nfs/dbraw/zinc/06/62/21/195066221.db2.gz	VVOJWQCAYDAUFZ-UBKPWBPPSA-N	-2	1	479.554	5.261	50	30		JKEAML
O=C([O-])c1cccc(N2C(=O)C([O-])=C(C(=O)c3ccc(Br)cc3)[C@H]2c2ccccc2F)c1	ZINC000020029248	555604514	/nfs/dbraw/zinc/60/45/14/555604514.db2.gz	ONEMTJUBDYOBFD-HXUWFJFHSA-N	-2	1	496.288	5.069	50	30		JKEAML
CCC(=Nc1cc(Cl)ccc1[O-])c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F	ZINC000017147194	556226395	/nfs/dbraw/zinc/22/63/95/556226395.db2.gz	XPPFAUKUJLBRAS-OPEKNORGSA-N	-2	1	466.872	6.096	50	30		JKEAML
[O-]C(c1ccc(-c2ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc2)cc1)(C(F)(F)F)C(F)(F)F	ZINC000095708009	569728696	/nfs/dbraw/zinc/72/86/96/569728696.db2.gz	JCNFGVSJUHFARO-UHFFFAOYSA-N	-2	1	486.252	5.978	50	30		JKEAML
CC(=Nc1cc(Cl)ccc1[O-])c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F	ZINC000096026163	569731967	/nfs/dbraw/zinc/73/19/67/569731967.db2.gz	KFQYFYCHGIKLOS-PGGKNCGUSA-N	-2	1	452.845	5.294	50	30		JKEAML
C[C@@H]1CCc2cc(F)cc3c2[C@@H]1C(=O)C(CCc1c([O-])c2cc(F)cc4c2n(c1=O)[C@H](C)CC4)=C3[O-]	ZINC000100968102	569778022	/nfs/dbraw/zinc/77/80/22/569778022.db2.gz	PEKRLYBKGACEOS-GJDIJTJZSA-N	-2	1	491.534	5.643	50	30		JKEAML
Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3cccc(C(=O)[O-])c3)[C@@H]2c2ccc(Br)cc2)cc1	ZINC000101069778	569781006	/nfs/dbraw/zinc/78/10/06/569781006.db2.gz	XXOVQKBRZKGORG-JBCNATCCSA-N	-2	1	492.325	5.082	50	30		JKEAML
O=C(C=Cc1ccc(C=CC([O-])=C2C(=O)c3ccccc3C2=O)cc1)C1=C([O-])c2ccccc2C1=O	ZINC000106853205	569855816	/nfs/dbraw/zinc/85/58/16/569855816.db2.gz	NTWSNOGCJWVWDH-WXUKJITCSA-N	-2	1	474.468	5.182	50	30		JKEAML
O=C(C=Cc1ccc(C=CC(=O)C2=C([O-])c3ccccc3C2=O)cc1)C1=C([O-])c2ccccc2C1=O	ZINC000106853205	569855817	/nfs/dbraw/zinc/85/58/17/569855817.db2.gz	NTWSNOGCJWVWDH-WXUKJITCSA-N	-2	1	474.468	5.182	50	30		JKEAML
C[C@@H]1CCc2cc(F)cc3c2[C@@H]1C(=O)C(CCc1c([O-])c2cc(F)cc4c2n(c1=O)[C@@H](C)CC4)=C3[O-]	ZINC000102709706	130255870	/nfs/dbraw/zinc/25/58/70/130255870.db2.gz	PEKRLYBKGACEOS-XMQCVEROSA-N	-2	1	491.534	5.643	50	30		JKEAML
C[C@@H]1CCc2cc(F)cc3c2[C@H]1C(=O)C(CCc1c([O-])c2cc(F)cc4c2n(c1=O)[C@@H](C)CC4)=C3[O-]	ZINC000102709714	130255935	/nfs/dbraw/zinc/25/59/35/130255935.db2.gz	PEKRLYBKGACEOS-XXAQJILISA-N	-2	1	491.534	5.643	50	30		JKEAML
[O-]c1ccc(/N=C/c2cccc(I)c2[O-])cc1-c1nc2ccccc2o1	ZINC000003079889	526341279	/nfs/dbraw/zinc/34/12/79/526341279.db2.gz	BSRTVHBFXLSXMO-SSDVNMTOSA-N	-2	1	456.239	5.261	50	30	biogenic	JKEAML
C=CCCCCCCCCCCCCCC[C@H](CC(=O)Nc1cc(=O)n(-c2ccccc2)[n-]1)C(=O)[O-]	ZINC000008397145	554571951	/nfs/dbraw/zinc/57/19/51/554571951.db2.gz	OSCANHQPEAEJAV-XMMPIXPASA-N	-2	1	497.680	6.591	50	30		JKEAML
O=C([O-])COc1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2ccc(Cl)cc2Cl)cc1	ZINC000008846444	554744997	/nfs/dbraw/zinc/74/49/97/554744997.db2.gz	SPHARBYMFNPXRW-JOCHJYFZSA-N	-2	1	498.318	5.240	50	30		JKEAML
CC(=Nc1cc(Cl)ccc1[O-])c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F	ZINC000017123314	556220287	/nfs/dbraw/zinc/22/02/87/556220287.db2.gz	HGVXCKRFPYGNHB-PGGKNCGUSA-N	-2	1	452.845	5.706	50	30		JKEAML
O=C([O-])c1ccc(N2C(=O)C([O-])=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)cc1	ZINC000102891908	130373218	/nfs/dbraw/zinc/37/32/18/130373218.db2.gz	VUZSENBFSQZRHC-YDJIHCHBSA-N	-2	1	468.292	5.318	50	30		JKEAML
O=C([O-])c1cccc(N2C(=O)C([O-])=C(C(=O)c3ccc(Br)cc3)[C@@H]2c2ccccc2F)c1	ZINC000020029246	555604524	/nfs/dbraw/zinc/60/45/24/555604524.db2.gz	ONEMTJUBDYOBFD-FQEVSTJZSA-N	-2	1	496.288	5.069	50	30		JKEAML
C[C@@H]1CCc2cc(F)cc3c2[C@H]1C(=O)C(CCc1c([O-])c2cc(F)cc4c2n(c1=O)[C@H](C)CC4)=C3[O-]	ZINC000100968109	569778040	/nfs/dbraw/zinc/77/80/40/569778040.db2.gz	PEKRLYBKGACEOS-CSTKLKAISA-N	-2	1	491.534	5.643	50	30		JKEAML
O=[N+]([O-])c1cc(Br)c([O-])c(C=Nc2ccc([O-])c(-c3nc4ccccc4s3)c2)c1	ZINC000252590834	570084009	/nfs/dbraw/zinc/08/40/09/570084009.db2.gz	AVSIAISBSGWCAZ-UHFFFAOYSA-N	-2	1	470.304	5.796	50	30		JKEAML
O=C([O-])c1ccc(N2C(=O)C([O-])=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)cc1	ZINC000102891910	130373468	/nfs/dbraw/zinc/37/34/68/130373468.db2.gz	VUZSENBFSQZRHC-NHFXJNLRSA-N	-2	1	468.292	5.318	50	30		JKEAML
Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3cccc(C(=O)[O-])c3)[C@H]2c2ccc(Br)cc2)cc1	ZINC000009272593	526029304	/nfs/dbraw/zinc/02/93/04/526029304.db2.gz	GIHZSGQKHCEXAN-NRFANRHFSA-N	-2	1	492.325	5.239	50	30		JKEAML
O=C([O-])c1ccc(N2C(=O)C([O-])=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)cc1	ZINC000020080759	555629475	/nfs/dbraw/zinc/62/94/75/555629475.db2.gz	OPXLKRBZDYKCGM-HXUWFJFHSA-N	-2	1	468.292	5.475	50	30		JKEAML
CC(=Nc1cc(Cl)ccc1[O-])c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F	ZINC000252616804	570086680	/nfs/dbraw/zinc/08/66/80/570086680.db2.gz	KFQYFYCHGIKLOS-UHFFFAOYSA-N	-2	1	452.845	5.294	50	30		JKEAML
Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3cccc(C(=O)[O-])c3)[C@@H]2c2ccc(Br)cc2)cc1	ZINC000009272902	526026888	/nfs/dbraw/zinc/02/68/88/526026888.db2.gz	GIHZSGQKHCEXAN-OAQYLSRUSA-N	-2	1	492.325	5.239	50	30		JKEAML
C[C@@]1(C(=O)[O-])CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(C=O)c(O)c([O-])cc5[C@]4(C)CC[C@@]3(C)[C@@H]2C1	ZINC000038515687	560086035	/nfs/dbraw/zinc/08/60/35/560086035.db2.gz	ZDZSFWLPCFRASW-CPISFEQASA-N	-2	1	480.601	5.788	50	30	biogenic,in-vitro	JKEAML