smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cn1cccc1C(=O)NNC(=O)Cn1cnc(-c2nn[nH]n2)n1	ZINC000822688881	946157741	/nfs/dbraw/zinc/15/77/41/946157741.db2.gz	BQKIJZALJZWFCN-UHFFFAOYSA-N	0	1	316.285	-1.742	20	50		DAGDMN
C[NH+](C)CC(=O)NNC(=O)[C@@H]1CCCN(CC(=O)[O-])C1=O	ZINC001604057639	974590150	/nfs/dbraw/zinc/59/01/50/974590150.db2.gz	KZOSZSSNTMHUFP-QMMMGPOBSA-N	0	1	300.315	-1.981	20	50		DAGDMN
CC(C)[C@@H](CNC(=O)NNC(=O)C(=O)[O-])N1CC[NH+](C)CC1	ZINC001590984015	991165987	/nfs/dbraw/zinc/16/59/87/991165987.db2.gz	SQUGTRWELPQYBE-SNVBAGLBSA-N	0	1	315.374	-1.327	20	50		DAGDMN
C[NH+]1CCN(C(=O)NNC(=O)[C@H]2CC[C@@H](C(=O)[O-])O2)CC1	ZINC001598606364	993668817	/nfs/dbraw/zinc/66/88/17/993668817.db2.gz	BMYODEXMYVLWSX-BDAKNGLRSA-N	0	1	300.315	-1.393	20	50		DAGDMN
C[NH+](C)CC(=O)NNC(=O)CN(C[C@H]1CCCO1)C(=O)[O-]	ZINC000828008202	603559682	/nfs/dbraw/zinc/55/96/82/603559682.db2.gz	FGFDXDBHJIOLKO-SECBINFHSA-N	0	1	302.331	-1.146	20	50		DAGDMN
O=C([O-])NCC(=O)NNC(=O)NC[C@@H]1C[N@H+]2CCC[C@@H]2CO1	ZINC000834205267	605514565	/nfs/dbraw/zinc/51/45/65/605514565.db2.gz	VJVRNOALMYWWOA-RKDXNWHRSA-N	0	1	315.330	-1.552	20	50		DAGDMN
CCCCNC(=O)NNC(=O)Cn1cnc(-c2nn[nH]n2)n1	ZINC000821071991	945630179	/nfs/dbraw/zinc/63/01/79/945630179.db2.gz	PVOVXFXOZFKLKB-UHFFFAOYSA-N	0	1	308.306	-1.411	20	50		DAGDMN
Cn1nc(C(=O)[O-])cc1C(=O)NNC(=O)N1CC[NH+](C)CC1	ZINC001593780643	954652554	/nfs/dbraw/zinc/65/25/54/954652554.db2.gz	APMMNHWOMIWMAY-UHFFFAOYSA-N	0	1	310.314	-1.280	20	50		DAGDMN
CO[C@@H](C(=O)[O-])C(=O)NNC(=O)[C@@H]1CC[N@@H+]1C1CCOCC1	ZINC001604435047	973233584	/nfs/dbraw/zinc/23/35/84/973233584.db2.gz	PMERPZVOORUQCD-VHSXEESVSA-N	0	1	315.326	-1.513	20	50		DAGDMN
CO[C@@H](C(=O)[O-])C(=O)NNC(=O)[C@@H]1CC[N@H+]1C1CCOCC1	ZINC001604435047	973233589	/nfs/dbraw/zinc/23/35/89/973233589.db2.gz	PMERPZVOORUQCD-VHSXEESVSA-N	0	1	315.326	-1.513	20	50		DAGDMN
CO[C@H](C(=O)[O-])C(=O)NNC(=O)[C@H]1CC[N@@H+]1C1CCOCC1	ZINC001604435048	973233719	/nfs/dbraw/zinc/23/37/19/973233719.db2.gz	PMERPZVOORUQCD-ZJUUUORDSA-N	0	1	315.326	-1.513	20	50		DAGDMN
CO[C@H](C(=O)[O-])C(=O)NNC(=O)[C@H]1CC[N@H+]1C1CCOCC1	ZINC001604435048	973233725	/nfs/dbraw/zinc/23/37/25/973233725.db2.gz	PMERPZVOORUQCD-ZJUUUORDSA-N	0	1	315.326	-1.513	20	50		DAGDMN
C[C@H]1C[N@@H+](CCCNC(=O)NNC(=O)C(=O)[O-])CCCO1	ZINC001594529420	986110700	/nfs/dbraw/zinc/11/07/00/986110700.db2.gz	YBDWWBJYNSKVRF-VIFPVBQESA-N	0	1	302.331	-1.098	20	50		DAGDMN
CN1CCC([N@H+]2CC[C@H](NC(=O)NNC(=O)C(=O)[O-])C2)CC1	ZINC001598586161	993385826	/nfs/dbraw/zinc/38/58/26/993385826.db2.gz	POGUVEVCQLUOKJ-VIFPVBQESA-N	0	1	313.358	-1.430	20	50		DAGDMN
C[NH+]1CCC(N2CC[C@H](NC(=O)NNC(=O)C(=O)[O-])C2)CC1	ZINC001598586161	993385827	/nfs/dbraw/zinc/38/58/27/993385827.db2.gz	POGUVEVCQLUOKJ-VIFPVBQESA-N	0	1	313.358	-1.430	20	50		DAGDMN
COC(=O)[C@H]1C[N@H+](CC(=O)NNC(=O)C(C)C)C[C@H]1C(=O)[O-]	ZINC001598820650	996322319	/nfs/dbraw/zinc/32/23/19/996322319.db2.gz	IOCRCEMCMKWTBT-BDAKNGLRSA-N	0	1	315.326	-1.405	20	50		DAGDMN
COC(=O)[C@H]1C[N@@H+](CC(=O)NNC(=O)C(C)C)C[C@H]1C(=O)[O-]	ZINC001598820650	996322321	/nfs/dbraw/zinc/32/23/21/996322321.db2.gz	IOCRCEMCMKWTBT-BDAKNGLRSA-N	0	1	315.326	-1.405	20	50		DAGDMN
C[NH+](C)CC(=O)NNC(=O)CN(C[C@@H]1CCCO1)C(=O)[O-]	ZINC000828008205	603559555	/nfs/dbraw/zinc/55/95/55/603559555.db2.gz	FGFDXDBHJIOLKO-VIFPVBQESA-N	0	1	302.331	-1.146	20	50		DAGDMN
O=C([O-])NCC(=O)NNC(=O)NC[C@@H]1C[N@H+]2CCC[C@H]2CO1	ZINC000834205265	605515085	/nfs/dbraw/zinc/51/50/85/605515085.db2.gz	VJVRNOALMYWWOA-DTWKUNHWSA-N	0	1	315.330	-1.552	20	50		DAGDMN
C[NH+](C)CC(=O)NNC(=O)C(=O)Nc1cccnc1C(=O)[O-]	ZINC001604057739	974590980	/nfs/dbraw/zinc/59/09/80/974590980.db2.gz	QHXUUUATTVXNIQ-UHFFFAOYSA-N	0	1	309.282	-1.573	20	50		DAGDMN
C[C@@H]1C[N@@H+](CCCNC(=O)NNC(=O)C(=O)[O-])CCCO1	ZINC001594529419	986110591	/nfs/dbraw/zinc/11/05/91/986110591.db2.gz	YBDWWBJYNSKVRF-SECBINFHSA-N	0	1	302.331	-1.098	20	50		DAGDMN
CC(C)[C@H](CNC(=O)NNC(=O)C(=O)[O-])[NH+]1CCOCC1	ZINC001590983856	991165950	/nfs/dbraw/zinc/16/59/50/991165950.db2.gz	RGRADWILXHALRM-VIFPVBQESA-N	0	1	302.331	-1.242	20	50		DAGDMN
COC(=O)[C@@H]1C[N@H+](CC(=O)NNC(=O)C(C)C)C[C@@H]1C(=O)[O-]	ZINC001598820651	996322806	/nfs/dbraw/zinc/32/28/06/996322806.db2.gz	IOCRCEMCMKWTBT-DTWKUNHWSA-N	0	1	315.326	-1.405	20	50		DAGDMN
COC(=O)[C@@H]1C[N@@H+](CC(=O)NNC(=O)C(C)C)C[C@@H]1C(=O)[O-]	ZINC001598820651	996322811	/nfs/dbraw/zinc/32/28/11/996322811.db2.gz	IOCRCEMCMKWTBT-DTWKUNHWSA-N	0	1	315.326	-1.405	20	50		DAGDMN
CC[N@@H+]1CCO[C@H](C(=O)NNC(=O)NCCNC(=O)[O-])C1	ZINC000827228381	603802849	/nfs/dbraw/zinc/80/28/49/603802849.db2.gz	NQIGOQXRRYUSBI-QMMMGPOBSA-N	0	1	303.319	-1.695	20	50		DAGDMN
CC[N@H+]1CCO[C@H](C(=O)NNC(=O)NCCNC(=O)[O-])C1	ZINC000827228381	603802856	/nfs/dbraw/zinc/80/28/56/603802856.db2.gz	NQIGOQXRRYUSBI-QMMMGPOBSA-N	0	1	303.319	-1.695	20	50		DAGDMN
CC[N@@H+]1CCO[C@@H](C(=O)NNC(=O)NCCNC(=O)[O-])C1	ZINC000827228374	603803241	/nfs/dbraw/zinc/80/32/41/603803241.db2.gz	NQIGOQXRRYUSBI-MRVPVSSYSA-N	0	1	303.319	-1.695	20	50		DAGDMN
CC[N@H+]1CCO[C@@H](C(=O)NNC(=O)NCCNC(=O)[O-])C1	ZINC000827228374	603803244	/nfs/dbraw/zinc/80/32/44/603803244.db2.gz	NQIGOQXRRYUSBI-MRVPVSSYSA-N	0	1	303.319	-1.695	20	50		DAGDMN
O=C([O-])NCC(=O)NNC(=O)CCCC[NH+]1CCOCC1	ZINC000834199985	605462823	/nfs/dbraw/zinc/46/28/23/605462823.db2.gz	BWDRXPKIQSTHIJ-UHFFFAOYSA-N	0	1	302.331	-1.096	20	50		DAGDMN
O=C([O-])NCC(=O)NNC(=O)NC[C@H]1C[N@H+]2CCC[C@@H]2CO1	ZINC000834205264	605514927	/nfs/dbraw/zinc/51/49/27/605514927.db2.gz	VJVRNOALMYWWOA-BDAKNGLRSA-N	0	1	315.330	-1.552	20	50		DAGDMN
O=C(Cn1cnc(-c2nn[nH]n2)n1)NNC(=O)NC1CCCC1	ZINC000823131021	946324976	/nfs/dbraw/zinc/32/49/76/946324976.db2.gz	AYZHMVZTVPQPLR-UHFFFAOYSA-N	0	1	320.317	-1.269	20	50		DAGDMN
CO[C@H](C(=O)[O-])C(=O)NNC(=O)[C@@H]1CC[N@@H+]1C1CCOCC1	ZINC001604435046	973233647	/nfs/dbraw/zinc/23/36/47/973233647.db2.gz	PMERPZVOORUQCD-UWVGGRQHSA-N	0	1	315.326	-1.513	20	50		DAGDMN
CO[C@H](C(=O)[O-])C(=O)NNC(=O)[C@@H]1CC[N@H+]1C1CCOCC1	ZINC001604435046	973233651	/nfs/dbraw/zinc/23/36/51/973233651.db2.gz	PMERPZVOORUQCD-UWVGGRQHSA-N	0	1	315.326	-1.513	20	50		DAGDMN
O=C(Cn1cnc(-c2nn[nH]n2)n1)NNC(=O)C1CCCC1	ZINC000823131895	946325632	/nfs/dbraw/zinc/32/56/32/946325632.db2.gz	PNLXWYSUSKBAFP-UHFFFAOYSA-N	0	1	305.302	-1.204	20	50		DAGDMN
CO[C@H](C(=O)[O-])C(=O)NNC(=O)CC[N@@H+]1C[C@@H](C)O[C@@H](C)C1	ZINC001593909096	955956972	/nfs/dbraw/zinc/95/69/72/955956972.db2.gz	PDIAVPGZYNNRPF-NGZCFLSTSA-N	0	1	317.342	-1.267	20	50		DAGDMN
C[C@@H]1C[N@H+](CCC(=O)NNC(=O)CNC(=O)[O-])C[C@H](C)O1	ZINC000736812183	978358153	/nfs/dbraw/zinc/35/81/53/978358153.db2.gz	UGFPBHPYYDQIAP-DTORHVGOSA-N	0	1	302.331	-1.099	20	50		DAGDMN
CN1CCC([N@H+]2CC[C@@H](NC(=O)NNC(=O)C(=O)[O-])C2)CC1	ZINC001598586160	993385437	/nfs/dbraw/zinc/38/54/37/993385437.db2.gz	POGUVEVCQLUOKJ-SECBINFHSA-N	0	1	313.358	-1.430	20	50		DAGDMN
C[NH+]1CCC(N2CC[C@@H](NC(=O)NNC(=O)C(=O)[O-])C2)CC1	ZINC001598586160	993385441	/nfs/dbraw/zinc/38/54/41/993385441.db2.gz	POGUVEVCQLUOKJ-SECBINFHSA-N	0	1	313.358	-1.430	20	50		DAGDMN
C[NH+]1CCN(c2ncc(C=NNC(=O)NCC(=O)[O-])cn2)CC1	ZINC001598622764	994033604	/nfs/dbraw/zinc/03/36/04/994033604.db2.gz	DPNJBPWJKZTFCZ-UHFFFAOYSA-N	0	1	321.341	-1.054	20	50		DAGDMN
COC(=O)[C@@H]1C[N@H+](CC(=O)NNC(=O)C(C)C)C[C@H]1C(=O)[O-]	ZINC001598820653	996322433	/nfs/dbraw/zinc/32/24/33/996322433.db2.gz	IOCRCEMCMKWTBT-RKDXNWHRSA-N	0	1	315.326	-1.405	20	50		DAGDMN
COC(=O)[C@@H]1C[N@@H+](CC(=O)NNC(=O)C(C)C)C[C@H]1C(=O)[O-]	ZINC001598820653	996322438	/nfs/dbraw/zinc/32/24/38/996322438.db2.gz	IOCRCEMCMKWTBT-RKDXNWHRSA-N	0	1	315.326	-1.405	20	50		DAGDMN
C[NH+](C)CC(=O)NNC(=O)CO[C@H]1CCCN(C(=O)[O-])C1	ZINC000828008474	605293271	/nfs/dbraw/zinc/29/32/71/605293271.db2.gz	GQMDPIVDJBXXAN-VIFPVBQESA-N	0	1	302.331	-1.146	20	50		DAGDMN
O=C([O-])NCC(=O)NNC(=S)NCCC[NH+]1CCOCC1	ZINC000834202842	605390369	/nfs/dbraw/zinc/39/03/69/605390369.db2.gz	DRXLEIJSCKWWGP-UHFFFAOYSA-N	0	1	319.387	-1.528	20	50		DAGDMN
C[NH+](C)CC(=O)NNC(=O)[C@H]1CCCN(CC(=O)[O-])C1=O	ZINC001604057638	974590248	/nfs/dbraw/zinc/59/02/48/974590248.db2.gz	KZOSZSSNTMHUFP-MRVPVSSYSA-N	0	1	300.315	-1.981	20	50		DAGDMN
C[NH+](C)CC(=O)NNC(=O)C(=O)Nc1cccc(CC(=O)[O-])c1	ZINC001598196633	990802841	/nfs/dbraw/zinc/80/28/41/990802841.db2.gz	IVEYUASXMKIDSX-UHFFFAOYSA-N	0	1	322.321	-1.039	20	50		DAGDMN
C[NH+](C)CC(=O)NNC(=O)CO[C@@H]1CCCN(C(=O)[O-])C1	ZINC000828008473	605293105	/nfs/dbraw/zinc/29/31/05/605293105.db2.gz	GQMDPIVDJBXXAN-SECBINFHSA-N	0	1	302.331	-1.146	20	50		DAGDMN
O=C([O-])COCC(=O)NNC(=O)[C@@H]1CC[N@@H+]1C1CCOCC1	ZINC001602078219	971144040	/nfs/dbraw/zinc/14/40/40/971144040.db2.gz	LHJLZFDCQWANNT-JTQLQIEISA-N	0	1	315.326	-1.512	20	50		DAGDMN
O=C([O-])COCC(=O)NNC(=O)[C@@H]1CC[N@H+]1C1CCOCC1	ZINC001602078219	971144044	/nfs/dbraw/zinc/14/40/44/971144044.db2.gz	LHJLZFDCQWANNT-JTQLQIEISA-N	0	1	315.326	-1.512	20	50		DAGDMN
C[NH+](C)CC(=O)NNC(=O)C(=O)Nc1ccccc1CC(=O)[O-]	ZINC001604057483	974588900	/nfs/dbraw/zinc/58/89/00/974588900.db2.gz	DCYXOEAINZIKHS-UHFFFAOYSA-N	0	1	322.321	-1.039	20	50		DAGDMN
O=C([O-])NCC(=O)NNC(=O)NC[C@H]1C[N@H+]2CCC[C@H]2CO1	ZINC000834205266	605514627	/nfs/dbraw/zinc/51/46/27/605514627.db2.gz	VJVRNOALMYWWOA-IUCAKERBSA-N	0	1	315.330	-1.552	20	50		DAGDMN
O=C([O-])COCC(=O)NNC(=O)[C@H]1CC[N@@H+]1C1CCOCC1	ZINC001602078220	971144642	/nfs/dbraw/zinc/14/46/42/971144642.db2.gz	LHJLZFDCQWANNT-SNVBAGLBSA-N	0	1	315.326	-1.512	20	50		DAGDMN
O=C([O-])COCC(=O)NNC(=O)[C@H]1CC[N@H+]1C1CCOCC1	ZINC001602078220	971144647	/nfs/dbraw/zinc/14/46/47/971144647.db2.gz	LHJLZFDCQWANNT-SNVBAGLBSA-N	0	1	315.326	-1.512	20	50		DAGDMN
CO[C@@H](C(=O)[O-])C(=O)NNC(=O)CC[N@@H+]1C[C@@H](C)O[C@@H](C)C1	ZINC001593909098	955957167	/nfs/dbraw/zinc/95/71/67/955957167.db2.gz	PDIAVPGZYNNRPF-WCABBAIRSA-N	0	1	317.342	-1.267	20	50		DAGDMN
CO[C@@H](C(=O)[O-])C(=O)NNC(=O)[C@H]1CC[N@@H+]1C1CCOCC1	ZINC001604435045	973233404	/nfs/dbraw/zinc/23/34/04/973233404.db2.gz	PMERPZVOORUQCD-NXEZZACHSA-N	0	1	315.326	-1.513	20	50		DAGDMN
CO[C@@H](C(=O)[O-])C(=O)NNC(=O)[C@H]1CC[N@H+]1C1CCOCC1	ZINC001604435045	973233408	/nfs/dbraw/zinc/23/34/08/973233408.db2.gz	PMERPZVOORUQCD-NXEZZACHSA-N	0	1	315.326	-1.513	20	50		DAGDMN
C[NH+](C)CC(=O)NNC(=O)C(=O)Nc1ccc(CC(=O)[O-])cc1	ZINC001598196881	990803608	/nfs/dbraw/zinc/80/36/08/990803608.db2.gz	MEKNZFCRKDHRJX-UHFFFAOYSA-N	0	1	322.321	-1.039	20	50		DAGDMN
CC(C)[C@@H](CNC(=O)NNC(=O)C(=O)[O-])[NH+]1CCOCC1	ZINC001590983855	991165853	/nfs/dbraw/zinc/16/58/53/991165853.db2.gz	RGRADWILXHALRM-SECBINFHSA-N	0	1	302.331	-1.242	20	50		DAGDMN
CC(C)[C@H](CNC(=O)NNC(=O)C(=O)[O-])N1CC[NH+](C)CC1	ZINC001590984014	991165883	/nfs/dbraw/zinc/16/58/83/991165883.db2.gz	SQUGTRWELPQYBE-JTQLQIEISA-N	0	1	315.374	-1.327	20	50		DAGDMN
C[NH+]1CCN(CCCCNC(=O)NNC(=O)C(=O)[O-])CC1	ZINC001598617447	993915731	/nfs/dbraw/zinc/91/57/31/993915731.db2.gz	XULIFRVPLPPOOT-UHFFFAOYSA-N	0	1	301.347	-1.571	20	50		DAGDMN
COC(=O)[C@H]1C[N@H+](CC(=O)NNC(=O)C(C)C)C[C@@H]1C(=O)[O-]	ZINC001598820652	996322588	/nfs/dbraw/zinc/32/25/88/996322588.db2.gz	IOCRCEMCMKWTBT-IUCAKERBSA-N	0	1	315.326	-1.405	20	50		DAGDMN
COC(=O)[C@H]1C[N@@H+](CC(=O)NNC(=O)C(C)C)C[C@@H]1C(=O)[O-]	ZINC001598820652	996322595	/nfs/dbraw/zinc/32/25/95/996322595.db2.gz	IOCRCEMCMKWTBT-IUCAKERBSA-N	0	1	315.326	-1.405	20	50		DAGDMN