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](Cc1cnc[nH]1)NC(=O)[C@H]1CCCC[C@@H]1C(=O)[O-]	ZINC000043755174	183385201	/nfs/dbraw/zinc/38/52/01/183385201.db2.gz	MIUMMNSWCYUYCA-DCAQKATOSA-N	-2	1	309.322	0.413	40	0		DCABML
CC(=O)Nc1ccc(OCc2ncc(CC(=O)[O-])c(=O)[n-]2)cc1	ZINC000217385424	395838435	/nfs/dbraw/zinc/83/84/35/395838435.db2.gz	XDQVHOAKCLIWST-UHFFFAOYSA-N	-2	1	317.301	0.934	40	0		DCABML
COc1cccc(/C=C2/NC(=S)[N-]C2=O)c1O[C@H](C)C(=O)[O-]	ZINC000409231518	239275711	/nfs/dbraw/zinc/27/57/11/239275711.db2.gz	KXBJCZCWRRASPL-TUOMEMKJSA-N	-2	1	322.342	0.892	40	0		DCABML
O=C([O-])[C@@H](Cc1cnc[nH]1)NC(=O)[C@H]1CCCC[C@@H]1C(=O)[O-]	ZINC000043755176	304094998	/nfs/dbraw/zinc/09/49/98/304094998.db2.gz	MIUMMNSWCYUYCA-GARJFASQSA-N	-2	1	309.322	0.413	40	0		DCABML
O=C([O-])[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	ZINC000247396160	341364140	/nfs/dbraw/zinc/36/41/40/341364140.db2.gz	MIUMMNSWCYUYCA-AXFHLTTASA-N	-2	1	309.322	0.413	40	0		DCABML
O=C([O-])c1cnc(N2CCN(c3ccccc3)CC2)[n-]c1=O	ZINC000036034124	395721933	/nfs/dbraw/zinc/72/19/33/395721933.db2.gz	ZTOVBFMTOMIZBW-UHFFFAOYSA-N	-2	1	300.318	0.795	40	0		DCABML
Cc1cc([O-])c(-c2ccc3c(=O)nc4[n-]cnn4c3n2)c(=O)o1	ZINC001547212451	1012579948	/nfs/dbraw/zinc/57/99/48/1012579948.db2.gz	UHXYPVPQRZBPGY-UHFFFAOYSA-N	-2	1	311.257	0.600	40	0		DCABML
O=C([O-])c1ccccc1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000008628648	304267224	/nfs/dbraw/zinc/26/72/24/304267224.db2.gz	RRAOGUFKKXXRGP-NSHDSACASA-N	-2	1	303.274	0.534	40	0		DCABML
CS(=O)(=O)c1cn[n-]c1[C@H]1CCCN1C(=O)CCC(=O)[O-]	ZINC000257316712	396046096	/nfs/dbraw/zinc/04/60/96/396046096.db2.gz	VGRCTKNLQSLMTG-MRVPVSSYSA-N	-2	1	315.351	0.342	40	0		DCABML
CS(=O)(=O)c1c[n-]nc1[C@H]1CCCN1C(=O)CCC(=O)[O-]	ZINC000257316712	396046100	/nfs/dbraw/zinc/04/61/00/396046100.db2.gz	VGRCTKNLQSLMTG-MRVPVSSYSA-N	-2	1	315.351	0.342	40	0		DCABML
Cc1nc(NS(=O)(=O)c2ccccc2)[n-]c(=O)c1CC(=O)[O-]	ZINC000217394642	395838548	/nfs/dbraw/zinc/83/85/48/395838548.db2.gz	NUKRFXJHCVZHIX-UHFFFAOYSA-N	-2	1	323.330	0.506	40	0		DCABML
O=C([O-])c1cnc(C(=O)N2CCC[C@H](c3n[n-]c(=O)o3)C2)cn1	ZINC000584782166	396623520	/nfs/dbraw/zinc/62/35/20/396623520.db2.gz	MONVSEXREVXLMM-ZETCQYMHSA-N	-2	1	319.277	0.283	40	0		DCABML
O=C([O-])c1cnc(NS(=O)(=O)c2ccc(F)cc2)[n-]c1=O	ZINC000217384379	304278403	/nfs/dbraw/zinc/27/84/03/304278403.db2.gz	LXLBLOWOVSOZFX-UHFFFAOYSA-N	-2	1	313.266	0.408	40	0		DCABML
O=C([O-])Cc1cnc(NS(=O)(=O)c2ccccc2)[n-]c1=O	ZINC000217389475	395838679	/nfs/dbraw/zinc/83/86/79/395838679.db2.gz	NSEIMKRGLNYPRR-UHFFFAOYSA-N	-2	1	309.303	0.198	40	0		DCABML
O=C([O-])[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-]	ZINC000043755173	183385074	/nfs/dbraw/zinc/38/50/74/183385074.db2.gz	MIUMMNSWCYUYCA-OUAUKWLOSA-N	-2	1	309.322	0.413	40	0		DCABML
COc1cc(C(=O)[O-])c(-n2[nH]c(C(=O)[O-])cc2=O)cc1OC	ZINC000217710118	395839836	/nfs/dbraw/zinc/83/98/36/395839836.db2.gz	GHAWCJIJYYTRAD-UHFFFAOYSA-N	-2	1	308.246	0.992	40	0		DCABML
COc1cc(C(=O)[O-])c(-n2[n-]c(C(=O)[O-])cc2=O)cc1OC	ZINC000217710118	395839839	/nfs/dbraw/zinc/83/98/39/395839839.db2.gz	GHAWCJIJYYTRAD-UHFFFAOYSA-N	-3	1	308.246	0.992	40	0		DCABML
O=C([O-])c1cnc(C(=O)N2CCC[C@@H](c3n[n-]c(=O)o3)C2)cn1	ZINC000584782156	396623563	/nfs/dbraw/zinc/62/35/63/396623563.db2.gz	MONVSEXREVXLMM-SSDOTTSWSA-N	-2	1	319.277	0.283	40	0		DCABML
O=C([O-])CCc1cnc(NS(=O)(=O)c2ccccc2)[n-]c1=O	ZINC000223447676	395854937	/nfs/dbraw/zinc/85/49/37/395854937.db2.gz	GYGCCQYKIJGQBY-UHFFFAOYSA-N	-2	1	323.330	0.588	40	0		DCABML
O=C([O-])c1ccccc1C(=O)N[C@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000001726843	395681197	/nfs/dbraw/zinc/68/11/97/395681197.db2.gz	RRAOGUFKKXXRGP-LLVKDONJSA-N	-2	1	303.274	0.534	40	0		DCABML
O=C1c2ccccc2C(=O)N1CSc1nc([O-])cc(=O)[n-]1	ZINC000016524366	182048458	/nfs/dbraw/zinc/04/84/58/182048458.db2.gz	AWAUKCVALAISCR-UHFFFAOYSA-N	-2	1	303.299	0.821	40	0		DCABML
CC(=O)Nc1cccc(OCc2ncc(CC(=O)[O-])c(=O)[n-]2)c1	ZINC000217385203	395838645	/nfs/dbraw/zinc/83/86/45/395838645.db2.gz	HBMRFOOWYPJUOT-UHFFFAOYSA-N	-2	1	317.301	0.934	40	0		DCABML
O=C1[N-]C(=S)NC1=Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	ZINC000016662398	395690618	/nfs/dbraw/zinc/69/06/18/395690618.db2.gz	IEQBXIGMVAHGJU-QHHAFSJGSA-N	-2	1	310.247	0.965	40	0		DCABML
O=C([O-])c1cnc(C(=O)N2CCC(c3n[n-]c(=O)o3)CC2)cn1	ZINC000564967835	396912552	/nfs/dbraw/zinc/91/25/52/396912552.db2.gz	QEHPZAHPEAFKKK-UHFFFAOYSA-N	-2	1	319.277	0.283	40	0		DCABML
CCO[P@](=O)([O-])[C@@](O)(Cc1cccnc1)[P@](=O)([O-])O	ZINC000065748699	184378705	/nfs/dbraw/zinc/37/87/05/184378705.db2.gz	NAZAWNBBFXHEFK-SECBINFHSA-N	-2	1	311.167	0.670	40	0	in-vitro	DCABML
CCO[P@](=O)([O-])[C@@](O)(Cc1cccnc1)P(=O)([O-])[O-]	ZINC000065748699	184378707	/nfs/dbraw/zinc/37/87/07/184378707.db2.gz	NAZAWNBBFXHEFK-SECBINFHSA-N	-3	1	311.167	0.670	40	0	in-vitro	DCABML
CC(=O)Nc1ccccc1OCc1ncc(CC(=O)[O-])c(=O)[n-]1	ZINC000217385317	395838630	/nfs/dbraw/zinc/83/86/30/395838630.db2.gz	MCYLXCSNLOTUAX-UHFFFAOYSA-N	-2	1	317.301	0.934	40	0		DCABML
CS(=O)(=O)c1cn[n-]c1[C@@H]1CCCN1C(=O)CCC(=O)[O-]	ZINC000257316713	203041460	/nfs/dbraw/zinc/04/14/60/203041460.db2.gz	VGRCTKNLQSLMTG-QMMMGPOBSA-N	-2	1	315.351	0.342	40	0		DCABML
CS(=O)(=O)c1c[n-]nc1[C@@H]1CCCN1C(=O)CCC(=O)[O-]	ZINC000257316713	203041464	/nfs/dbraw/zinc/04/14/64/203041464.db2.gz	VGRCTKNLQSLMTG-QMMMGPOBSA-N	-2	1	315.351	0.342	40	0		DCABML
CCO[P@](=O)([O-])[C@](O)(Cc1cccnc1)[P@](=O)([O-])O	ZINC000065748698	184378385	/nfs/dbraw/zinc/37/83/85/184378385.db2.gz	NAZAWNBBFXHEFK-VIFPVBQESA-N	-2	1	311.167	0.670	40	0	in-vitro	DCABML
CCO[P@](=O)([O-])[C@](O)(Cc1cccnc1)P(=O)([O-])[O-]	ZINC000065748698	184378386	/nfs/dbraw/zinc/37/83/86/184378386.db2.gz	NAZAWNBBFXHEFK-VIFPVBQESA-N	-3	1	311.167	0.670	40	0	in-vitro	DCABML
O=C([O-])c1nc(-c2ccc(S(=O)(=O)[O-])cc2)[nH]c1C(=O)[O-]	ZINC000001648367	395681022	/nfs/dbraw/zinc/68/10/22/395681022.db2.gz	UKXQKFAGNJCMBL-UHFFFAOYSA-N	-3	1	312.259	0.720	40	0		DCABML
O=C1NC(=O)c2cc(-c3ccc(CN=Nc4nn[n-]n4)o3)ccc21	ZINC000254765880	396032185	/nfs/dbraw/zinc/03/21/85/396032185.db2.gz	PORRJFYRHDKTNK-UHFFFAOYSA-N	-2	1	323.272	0.789	40	0		DCABML
O=C1NC(=O)c2cc(-c3ccc(CN=Nc4nn[nH]n4)o3)ccc21	ZINC000254765880	396032187	/nfs/dbraw/zinc/03/21/87/396032187.db2.gz	PORRJFYRHDKTNK-UHFFFAOYSA-N	-2	1	323.272	0.789	40	0		DCABML
O=C([O-])[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCC[C@H]1C(=O)[O-]	ZINC000247396168	341364084	/nfs/dbraw/zinc/36/40/84/341364084.db2.gz	MIUMMNSWCYUYCA-MXWKQRLJSA-N	-2	1	309.322	0.413	40	0		DCABML
COc1cccc(/C=C2/NC(=S)[N-]C2=O)c1O[C@@H](C)C(=O)[O-]	ZINC000409231516	239274749	/nfs/dbraw/zinc/27/47/49/239274749.db2.gz	KXBJCZCWRRASPL-QCCBYXMRSA-N	-2	1	322.342	0.892	40	0		DCABML
CCOc1ccc(C(=O)[O-])cc1C=C1C(=O)[N-]C(=S)NC1=O	ZINC000006963948	395683209	/nfs/dbraw/zinc/68/32/09/395683209.db2.gz	XZEIZJCSOVFYHM-UHFFFAOYSA-N	-2	1	320.326	0.698	40	0		DCABML
Cc1ccc(S(=O)(=O)Nc2ncc(CC(=O)[O-])c(=O)[n-]2)cc1	ZINC000217389582	395838742	/nfs/dbraw/zinc/83/87/42/395838742.db2.gz	ITXXKEHZEUBRBZ-UHFFFAOYSA-N	-2	1	323.330	0.506	40	0		DCABML
Cc1ccc(S(=O)(=O)Nc2ncc(C(=O)[O-])c(=O)[n-]2)cc1	ZINC000217384098	395838587	/nfs/dbraw/zinc/83/85/87/395838587.db2.gz	ZFTJKEISYGRQEX-UHFFFAOYSA-N	-2	1	309.303	0.577	40	0		DCABML
O=C([O-])[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-]	ZINC000043755172	183384838	/nfs/dbraw/zinc/38/48/38/183384838.db2.gz	MIUMMNSWCYUYCA-VWYCJHECSA-N	-2	1	309.322	0.413	40	0		DCABML
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000002556664	395681693	/nfs/dbraw/zinc/68/16/93/395681693.db2.gz	PEEAINPHPNDNGE-JQWIXIFHSA-N	-2	1	319.317	0.082	40	0	endogenous,in-man	DCABML