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-])[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H]1CCCC[C@@H]1C(=O)[O-]	ZINC000043755174	183385202	/nfs/dbraw/zinc/38/52/02/183385202.db2.gz	MIUMMNSWCYUYCA-DCAQKATOSA-N	-1	2	309.322	0.413	40	0		DCABLM
O=C([O-])[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H]1CCCC[C@@H]1C(=O)[O-]	ZINC000043755174	183385204	/nfs/dbraw/zinc/38/52/04/183385204.db2.gz	MIUMMNSWCYUYCA-DCAQKATOSA-N	-1	2	309.322	0.413	40	0		DCABLM
O=C([O-])c1cccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])c1	ZINC000006224793	395682966	/nfs/dbraw/zinc/68/29/66/395682966.db2.gz	LNBNMYQOSXSKJI-SNAWJCMRSA-N	-1	2	303.230	0.840	40	0		DCABLM
CCCCC[NH2+]CCC(O)(P(=O)([O-])O)[P@@](=O)([O-])O	ZINC000021985229	182301519	/nfs/dbraw/zinc/30/15/19/182301519.db2.gz	DBFICJMZEPGYFE-UHFFFAOYSA-N	-1	2	305.204	0.158	40	0	in-vitro	DCABLM
CCCCC[NH2+]CCC(O)(P(=O)([O-])O)[P@](=O)([O-])O	ZINC000021985229	182301521	/nfs/dbraw/zinc/30/15/21/182301521.db2.gz	DBFICJMZEPGYFE-UHFFFAOYSA-N	-1	2	305.204	0.158	40	0	in-vitro	DCABLM
O=C([O-])[C@@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H]1CCCC[C@@H]1C(=O)[O-]	ZINC000043755176	304095000	/nfs/dbraw/zinc/09/50/00/304095000.db2.gz	MIUMMNSWCYUYCA-GARJFASQSA-N	-1	2	309.322	0.413	40	0		DCABLM
O=C([O-])[C@@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H]1CCCC[C@@H]1C(=O)[O-]	ZINC000043755176	304095003	/nfs/dbraw/zinc/09/50/03/304095003.db2.gz	MIUMMNSWCYUYCA-GARJFASQSA-N	-1	2	309.322	0.413	40	0		DCABLM
O=C([O-])[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	ZINC000247396160	341364141	/nfs/dbraw/zinc/36/41/41/341364141.db2.gz	MIUMMNSWCYUYCA-AXFHLTTASA-N	-1	2	309.322	0.413	40	0		DCABLM
O=C([O-])[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	ZINC000247396160	341364142	/nfs/dbraw/zinc/36/41/42/341364142.db2.gz	MIUMMNSWCYUYCA-AXFHLTTASA-N	-1	2	309.322	0.413	40	0		DCABLM
O=C([O-])c1ccccc1C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	ZINC000008628648	304267227	/nfs/dbraw/zinc/26/72/27/304267227.db2.gz	RRAOGUFKKXXRGP-NSHDSACASA-N	-1	2	303.274	0.534	40	0		DCABLM
O=C([O-])c1ccccc1C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	ZINC000008628648	304267229	/nfs/dbraw/zinc/26/72/29/304267229.db2.gz	RRAOGUFKKXXRGP-NSHDSACASA-N	-1	2	303.274	0.534	40	0		DCABLM
CS(=O)(=O)c1cn[nH]c1[C@H]1CCCN1C(=O)CCC(=O)[O-]	ZINC000257316712	396046101	/nfs/dbraw/zinc/04/61/01/396046101.db2.gz	VGRCTKNLQSLMTG-MRVPVSSYSA-N	-1	2	315.351	0.342	40	0		DCABLM
Cc1c(Cl)cccc1NC(=O)C(=O)c1c([O-])[nH]c(=O)[nH]c1=O	ZINC000001630095	395680949	/nfs/dbraw/zinc/68/09/49/395680949.db2.gz	CZEDNUJPQVBVBE-UHFFFAOYSA-N	-1	2	323.692	0.138	40	0		DCABLM
Cc1cc(C)c([C@@H](C(N)=O)[NH+](CC(=O)[O-])CC(=O)[O-])c(C)c1	ZINC000059135425	301201949	/nfs/dbraw/zinc/20/19/49/301201949.db2.gz	FXVKXNAXJZIDLF-AWEZNQCLSA-N	-1	2	308.334	0.609	40	0		DCABLM
O=C([O-])[C@@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-]	ZINC000043755173	183385076	/nfs/dbraw/zinc/38/50/76/183385076.db2.gz	MIUMMNSWCYUYCA-OUAUKWLOSA-N	-1	2	309.322	0.413	40	0		DCABLM
O=C([O-])[C@@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-]	ZINC000043755173	183385077	/nfs/dbraw/zinc/38/50/77/183385077.db2.gz	MIUMMNSWCYUYCA-OUAUKWLOSA-N	-1	2	309.322	0.413	40	0		DCABLM
COC(=O)c1c(CCO)c(=O)[nH]n1-c1ccc(C(=O)[O-])cc1	ZINC000045946539	395768655	/nfs/dbraw/zinc/76/86/55/395768655.db2.gz	OQCMZEKDLIQISK-UHFFFAOYSA-N	-1	2	306.274	0.185	40	0		DCABLM
O=C([O-])c1ccccc1C(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	ZINC000001726843	395681198	/nfs/dbraw/zinc/68/11/98/395681198.db2.gz	RRAOGUFKKXXRGP-LLVKDONJSA-N	-1	2	303.274	0.534	40	0		DCABLM
O=C([O-])c1ccccc1C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	ZINC000001726843	395681199	/nfs/dbraw/zinc/68/11/99/395681199.db2.gz	RRAOGUFKKXXRGP-LLVKDONJSA-N	-1	2	303.274	0.534	40	0		DCABLM
Cn1c(=O)c(C2=NN=C([O-])NC(O)=C2)c(O)c2ccccc21	ZINC000104807748	302901860	/nfs/dbraw/zinc/90/18/60/302901860.db2.gz	JHZINNQHDAKWTH-UHFFFAOYSA-N	-1	2	300.274	0.865	40	0		DCABLM
CN1CCC([N@@H+]2CC[C@H](c3n[nH]cc3S(C)(=O)=O)C2)CC1	ZINC000257218392	416334879	/nfs/dbraw/zinc/33/48/79/416334879.db2.gz	DCZATHCTPRUDLF-NSHDSACASA-N	-1	2	312.439	0.697	40	0		DCABLM
CN1CCC([N@H+]2CC[C@H](c3n[nH]cc3S(C)(=O)=O)C2)CC1	ZINC000257218392	416334880	/nfs/dbraw/zinc/33/48/80/416334880.db2.gz	DCZATHCTPRUDLF-NSHDSACASA-N	-1	2	312.439	0.697	40	0		DCABLM
CS(=O)(=O)c1cn[nH]c1[C@@H]1CCCN1C(=O)CCC(=O)[O-]	ZINC000257316713	203041469	/nfs/dbraw/zinc/04/14/69/203041469.db2.gz	VGRCTKNLQSLMTG-QMMMGPOBSA-N	-1	2	315.351	0.342	40	0		DCABLM
Cc1cc(C)c([C@H](C(N)=O)[NH+](CC(=O)[O-])CC(=O)[O-])c(C)c1	ZINC000059135427	301202445	/nfs/dbraw/zinc/20/24/45/301202445.db2.gz	FXVKXNAXJZIDLF-CQSZACIVSA-N	-1	2	308.334	0.609	40	0		DCABLM
O=C([O-])[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H]1CCCC[C@H]1C(=O)[O-]	ZINC000247396168	341364085	/nfs/dbraw/zinc/36/40/85/341364085.db2.gz	MIUMMNSWCYUYCA-MXWKQRLJSA-N	-1	2	309.322	0.413	40	0		DCABLM
O=C([O-])[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H]1CCCC[C@H]1C(=O)[O-]	ZINC000247396168	341364086	/nfs/dbraw/zinc/36/40/86/341364086.db2.gz	MIUMMNSWCYUYCA-MXWKQRLJSA-N	-1	2	309.322	0.413	40	0		DCABLM
Cn1nncc1S(=O)(=O)Nc1ccc(C(C)(C)C(=O)[O-])cc1	ZINC000683902898	548533463	/nfs/dbraw/zinc/53/34/63/548533463.db2.gz	JRAFDHSTSIMLFG-UHFFFAOYSA-N	-1	2	324.362	0.978	40	0		DCABLM
O=C([O-])[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-]	ZINC000043755172	183384840	/nfs/dbraw/zinc/38/48/40/183384840.db2.gz	MIUMMNSWCYUYCA-VWYCJHECSA-N	-1	2	309.322	0.413	40	0		DCABLM
O=C([O-])[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-]	ZINC000043755172	183384841	/nfs/dbraw/zinc/38/48/41/183384841.db2.gz	MIUMMNSWCYUYCA-VWYCJHECSA-N	-1	2	309.322	0.413	40	0		DCABLM
Cc1cc(NS(=O)(=O)c2cnnn2C)c(C(=O)[O-])cc1C	ZINC000629298236	417775004	/nfs/dbraw/zinc/77/50/04/417775004.db2.gz	UDNSMPXRQJFUQB-UHFFFAOYSA-N	-1	2	310.335	0.931	40	0		DCABLM