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(CSc1nc([O-])cc(=O)n1-c1ccccc1)N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12	ZINC000001323357	194085212	/nfs/dbraw/zinc/08/52/12/194085212.db2.gz	ZXWCLSAYKMJBPG-JKSUJKDBSA-N	-1	2	450.520	1.838	40	0		JDABLM
Cc1cc(S(=O)(=O)Nc2nc(N)nc(N3N=CC[C@@H]3C)n2)c(SCC(=O)[O-])cc1Cl	ZINC000008651885	525424685	/nfs/dbraw/zinc/42/46/85/525424685.db2.gz	BSQXMHXNJIAHEO-VIFPVBQESA-N	-1	2	471.952	1.978	40	0		JDABLM
NC(=O)[C@@H]1CCC[N@@H+]1[C@@H](C(=O)[O-])c1c[nH]c2ccc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])cc21	ZINC000105691465	569853302	/nfs/dbraw/zinc/85/33/02/569853302.db2.gz	LUEXQILLUDSFOP-SPLQCWDRSA-N	-1	2	454.483	1.849	40	0		JDABLM
NC(=O)[C@@H]1CCC[N@H+]1[C@@H](C(=O)[O-])c1c[nH]c2ccc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])cc21	ZINC000105691465	569853303	/nfs/dbraw/zinc/85/33/03/569853303.db2.gz	LUEXQILLUDSFOP-SPLQCWDRSA-N	-1	2	454.483	1.849	40	0		JDABLM
COC(=O)c1ccc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc1	ZINC000409102417	570128864	/nfs/dbraw/zinc/12/88/64/570128864.db2.gz	SSSGBFQGRMWLQZ-UHFFFAOYSA-N	-1	2	490.563	1.598	40	0		JDABLM
O=C([O-])c1cccc(C[NH+]2CC3(C2)CN(C(=O)c2cccc(C(=O)[O-])c2)C[C@@H]2C[C@@H](O)CN23)c1	ZINC000514290192	560030228	/nfs/dbraw/zinc/03/02/28/560030228.db2.gz	VCWYSELZKCDMND-LEWJYISDSA-N	-1	2	465.506	1.229	40	0	biogenic,in-vitro	JDABLM
NC(=O)[C@@H]1CCC[N@@H+]1[C@@H](C(=O)[O-])c1c[nH]c2cc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)[O-])ccc21	ZINC000105690375	569853331	/nfs/dbraw/zinc/85/33/31/569853331.db2.gz	BWAZIXXSFLWCIY-STEAMIEHSA-N	-1	2	454.483	1.849	40	0		JDABLM
NC(=O)[C@@H]1CCC[N@H+]1[C@@H](C(=O)[O-])c1c[nH]c2cc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)[O-])ccc21	ZINC000105690375	569853332	/nfs/dbraw/zinc/85/33/32/569853332.db2.gz	BWAZIXXSFLWCIY-STEAMIEHSA-N	-1	2	454.483	1.849	40	0		JDABLM
NC(=O)[C@@H]1CCC[N@@H+]1[C@@H](C(=O)[O-])c1c[nH]c2ccc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)[O-])cc21	ZINC000105691468	569853342	/nfs/dbraw/zinc/85/33/42/569853342.db2.gz	LUEXQILLUDSFOP-KODHJQJWSA-N	-1	2	454.483	1.849	40	0		JDABLM
NC(=O)[C@@H]1CCC[N@H+]1[C@@H](C(=O)[O-])c1c[nH]c2ccc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)[O-])cc21	ZINC000105691468	569853343	/nfs/dbraw/zinc/85/33/43/569853343.db2.gz	LUEXQILLUDSFOP-KODHJQJWSA-N	-1	2	454.483	1.849	40	0		JDABLM
NC(=O)[C@@H]1CCC[N@@H+]1[C@@H](C(=O)[O-])c1c[nH]c2ccc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)[O-])cc21	ZINC000105691477	569853346	/nfs/dbraw/zinc/85/33/46/569853346.db2.gz	LUEXQILLUDSFOP-QABNGEJJSA-N	-1	2	454.483	1.849	40	0		JDABLM
NC(=O)[C@@H]1CCC[N@H+]1[C@@H](C(=O)[O-])c1c[nH]c2ccc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)[O-])cc21	ZINC000105691477	569853347	/nfs/dbraw/zinc/85/33/47/569853347.db2.gz	LUEXQILLUDSFOP-QABNGEJJSA-N	-1	2	454.483	1.849	40	0		JDABLM
Cn1c(O)c(C(c2ccc(C(=O)[O-])cc2)c2c(O)n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S	ZINC000409101529	570128541	/nfs/dbraw/zinc/12/85/41/570128541.db2.gz	YSTPPPFQOLJMQW-UHFFFAOYSA-N	-1	2	476.536	1.510	40	0		JDABLM
O=C([O-])c1cccc(C[NH+]2CC3(C2)CN(C(=O)c2cccc(C(=O)[O-])c2)C[C@H]2C[C@@H](O)CN23)c1	ZINC000514290209	560030497	/nfs/dbraw/zinc/03/04/97/560030497.db2.gz	VCWYSELZKCDMND-NHCUHLMSSA-N	-1	2	465.506	1.229	40	0	biogenic,in-vitro	JDABLM
Cn1c([O-])c(C(c2cccc(F)c2)c2c(O)n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S	ZINC000409088362	570123918	/nfs/dbraw/zinc/12/39/18/570123918.db2.gz	LHECQXFZFKZCKA-UHFFFAOYSA-N	-1	2	450.517	1.950	40	0		JDABLM
Cc1cc(S(=O)(=O)Nc2nc(N)nc(N3CCOCC3)n2)c(SCC(=O)[O-])cc1Cl	ZINC000001638033	194130125	/nfs/dbraw/zinc/13/01/25/194130125.db2.gz	AMIWKOQKHREBOX-UHFFFAOYSA-N	-1	2	474.952	1.230	40	0		JDABLM
Cc1cc(S(=O)(=O)Nc2nc(N)nc(N3N=CC[C@H]3C)n2)c(SCC(=O)[O-])cc1Cl	ZINC000005729368	194407046	/nfs/dbraw/zinc/40/70/46/194407046.db2.gz	BSQXMHXNJIAHEO-SECBINFHSA-N	-1	2	471.952	1.978	40	0		JDABLM
NC(=O)[C@@H]1CCC[N@@H+]1[C@@H](C(=O)[O-])c1c[nH]c2cc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])ccc21	ZINC000105690373	569853298	/nfs/dbraw/zinc/85/32/98/569853298.db2.gz	BWAZIXXSFLWCIY-LVFSCSRESA-N	-1	2	454.483	1.849	40	0		JDABLM
NC(=O)[C@@H]1CCC[N@H+]1[C@@H](C(=O)[O-])c1c[nH]c2cc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])ccc21	ZINC000105690373	569853299	/nfs/dbraw/zinc/85/32/99/569853299.db2.gz	BWAZIXXSFLWCIY-LVFSCSRESA-N	-1	2	454.483	1.849	40	0		JDABLM
CCn1c(SC(=Cc2c(O)[nH]c(=O)[nH]c2=O)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1	ZINC000408632769	569984052	/nfs/dbraw/zinc/98/40/52/569984052.db2.gz	KGZCBUFGNIJCGK-MDWZMJQESA-N	-1	2	461.456	1.025	40	0		JDABLM
Cn1c([O-])c(C(c2ccccc2F)c2c(O)n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S	ZINC000409103757	570129379	/nfs/dbraw/zinc/12/93/79/570129379.db2.gz	FQBJECXXFCRGGO-UHFFFAOYSA-N	-1	2	450.517	1.950	40	0		JDABLM
NC(=O)[C@@H]1CCC[N@@H+]1[C@@H](C(=O)[O-])c1c[nH]c2cc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)[O-])ccc21	ZINC000105690378	569853315	/nfs/dbraw/zinc/85/33/15/569853315.db2.gz	BWAZIXXSFLWCIY-VVWQDTPRSA-N	-1	2	454.483	1.849	40	0		JDABLM
NC(=O)[C@@H]1CCC[N@H+]1[C@@H](C(=O)[O-])c1c[nH]c2cc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)[O-])ccc21	ZINC000105690378	569853316	/nfs/dbraw/zinc/85/33/16/569853316.db2.gz	BWAZIXXSFLWCIY-VVWQDTPRSA-N	-1	2	454.483	1.849	40	0		JDABLM
NC(=O)[C@@H]1CCC[N@@H+]1[C@@H](C(=O)[O-])c1c[nH]c2cc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)[O-])ccc21	ZINC000105690383	569853334	/nfs/dbraw/zinc/85/33/34/569853334.db2.gz	BWAZIXXSFLWCIY-QGWWYQLQSA-N	-1	2	454.483	1.849	40	0		JDABLM
NC(=O)[C@@H]1CCC[N@H+]1[C@@H](C(=O)[O-])c1c[nH]c2cc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)[O-])ccc21	ZINC000105690383	569853335	/nfs/dbraw/zinc/85/33/35/569853335.db2.gz	BWAZIXXSFLWCIY-QGWWYQLQSA-N	-1	2	454.483	1.849	40	0		JDABLM
NC(=O)[C@@H]1CCC[N@@H+]1[C@@H](C(=O)[O-])c1c[nH]c2ccc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)[O-])cc21	ZINC000105691473	569853324	/nfs/dbraw/zinc/85/33/24/569853324.db2.gz	LUEXQILLUDSFOP-TUFGIGEDSA-N	-1	2	454.483	1.849	40	0		JDABLM
NC(=O)[C@@H]1CCC[N@H+]1[C@@H](C(=O)[O-])c1c[nH]c2ccc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)[O-])cc21	ZINC000105691473	569853325	/nfs/dbraw/zinc/85/33/25/569853325.db2.gz	LUEXQILLUDSFOP-TUFGIGEDSA-N	-1	2	454.483	1.849	40	0		JDABLM