smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1[nH+]c(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(/C=C4\CCN(C5CC5)C4=O)CS[C@H]23)cs1	ZINC000003929890	561687237	/nfs/dbraw/zinc/68/72/37/561687237.db2.gz	QLIAQMQOQPGPPZ-HSHAIMQYSA-N	-1	1	504.550	-0.037	1	30		KBEFMM
C=CCN1CC/C(=C\C2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\[O-])c4csc(N)[nH+]4)[C@H]3SC2)C1=O	ZINC000003929896	561687273	/nfs/dbraw/zinc/68/72/73/561687273.db2.gz	OUKXRZQVPOXHGJ-DYLWKRCFSA-N	-1	1	504.550	-0.013	1	30		KBEFMM
C#CCN1CC/C(=C\C2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\[O-])c4csc(N)[nH+]4)[C@H]3SC2)C1=O	ZINC000003929898	561687275	/nfs/dbraw/zinc/68/72/75/561687275.db2.gz	RRZPSGPWCPFGGI-DYLWKRCFSA-N	-1	1	502.534	-0.566	1	30		KBEFMM
Nc1nc(/C(=N/[O-])C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(Sc4cc(N)nc(N)[nH+]4)CS[C@@H]23)c(Cl)s1	ZINC000026254457	561774741	/nfs/dbraw/zinc/77/47/41/561774741.db2.gz	BTFVJCWCZKMABO-NFRZWROJSA-N	-1	1	544.000	0.000	1	30		KBEFMM
Nc1nc(/C(=N/[O-])C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(Sc4cc(N)nc(N)[nH+]4)CS[C@H]23)c(Cl)s1	ZINC000026254464	561774670	/nfs/dbraw/zinc/77/46/70/561774670.db2.gz	BTFVJCWCZKMABO-MRPZLCRDSA-N	-1	1	544.000	0.000	1	30		KBEFMM
Nc1nc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4cc(N)nc(N)[nH+]4)CS[C@@H]23)c(Cl)s1	ZINC000026254472	561774712	/nfs/dbraw/zinc/77/47/12/561774712.db2.gz	BTFVJCWCZKMABO-UHFIOWSQSA-N	-1	1	544.000	0.000	1	30		KBEFMM
Nc1nc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4cc(N)nc(N)[nH+]4)CS[C@H]23)c(Cl)s1	ZINC000026254479	561774718	/nfs/dbraw/zinc/77/47/18/561774718.db2.gz	BTFVJCWCZKMABO-IWBJZEOTSA-N	-1	1	544.000	0.000	1	30		KBEFMM
Nc1[nH+]c(/C(=N/[O-])C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(Sc4cc(=O)[nH]c(N)n4)CS[C@@H]23)cs1	ZINC000026261603	561775646	/nfs/dbraw/zinc/77/56/46/561775646.db2.gz	NRRHNHSPRAUEBS-DLGMRHCFSA-N	-1	1	510.539	-0.943	1	30		KBEFMM
Nc1[nH+]c(/C(=N/[O-])C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(Sc4cc(=O)[nH]c(N)n4)CS[C@H]23)cs1	ZINC000026261611	561775621	/nfs/dbraw/zinc/77/56/21/561775621.db2.gz	NRRHNHSPRAUEBS-IMVHQACTSA-N	-1	1	510.539	-0.943	1	30		KBEFMM
Nc1[nH+]c(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4cc(=O)[nH]c(N)n4)CS[C@@H]23)cs1	ZINC000026261618	561775598	/nfs/dbraw/zinc/77/55/98/561775598.db2.gz	NRRHNHSPRAUEBS-ALWPQTGDSA-N	-1	1	510.539	-0.943	1	30		KBEFMM
Nc1[nH+]c(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4cc(=O)[nH]c(N)n4)CS[C@H]23)cs1	ZINC000026261625	561775577	/nfs/dbraw/zinc/77/55/77/561775577.db2.gz	NRRHNHSPRAUEBS-GORMBCRCSA-N	-1	1	510.539	-0.943	1	30		KBEFMM
Nc1[nH+]c(/C(=N/[O-])C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(Sc4cc(N)nc(N)n4)CS[C@@H]23)cs1	ZINC000026266823	561776359	/nfs/dbraw/zinc/77/63/59/561776359.db2.gz	BDTGVDOBXGZBKD-LXCVBCEOSA-N	-1	1	509.555	-0.654	1	30		KBEFMM
Nc1[nH+]c(/C(=N/[O-])C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(Sc4cc(N)nc(N)n4)CS[C@H]23)cs1	ZINC000026266831	561776372	/nfs/dbraw/zinc/77/63/72/561776372.db2.gz	BDTGVDOBXGZBKD-ZYJPBGQPSA-N	-1	1	509.555	-0.654	1	30		KBEFMM
Nc1[nH+]c(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4cc(N)nc(N)n4)CS[C@@H]23)cs1	ZINC000026266838	561776319	/nfs/dbraw/zinc/77/63/19/561776319.db2.gz	BDTGVDOBXGZBKD-CUHMSSRDSA-N	-1	1	509.555	-0.654	1	30		KBEFMM
Nc1[nH+]c(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(Sc4cc(N)nc(N)n4)CS[C@H]23)cs1	ZINC000026266843	561776569	/nfs/dbraw/zinc/77/65/69/561776569.db2.gz	BDTGVDOBXGZBKD-PFTVDVJESA-N	-1	1	509.555	-0.654	1	30		KBEFMM
CCCC[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)C[C@H](C(=O)[O-])C(C)C)C(C)C)N(C)C(=O)[C@@H](N)CCCNC(N)=[NH2+]	ZINC000026404631	561789676	/nfs/dbraw/zinc/78/96/76/561789676.db2.gz	BYAXSVBSGZPPCT-LUVDPRQJSA-N	-1	1	613.757	-0.199	1	30		KBEFMM
CC(C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)C[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000026474910	561790930	/nfs/dbraw/zinc/79/09/30/561790930.db2.gz	YHQUUBUHZOZUOJ-KVZPGWMESA-N	-1	1	631.731	-0.639	1	30		KBEFMM
CCCC[C@H](NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)C[C@H](C(=O)[O-])C(C)C)C(C)C	ZINC000026477994	561791441	/nfs/dbraw/zinc/79/14/41/561791441.db2.gz	ZSCSVFFGLXHBGI-SHUHUVMISA-N	-1	1	599.730	-0.541	1	30		KBEFMM
CC(C)[C@H](CC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000026484910	561792298	/nfs/dbraw/zinc/79/22/98/561792298.db2.gz	GAJXJCPILRZGTN-SPHOGXRMSA-N	-1	1	631.731	-0.639	1	30		KBEFMM
CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(O)c(O)c(C#N)c3)CS[C@H]12)c1csc(N)n1	ZINC000026579089	561804249	/nfs/dbraw/zinc/80/42/49/561804249.db2.gz	HFWKFZQYAFIJLP-LECZYUNPSA-N	-1	1	587.596	-0.083	1	30		KBEFMM
[NH3+]CCCC[C@H](NC(=O)N=S(=O)([O-])c1ccc(F)cc1)C(=O)NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	ZINC000026731988	561816791	/nfs/dbraw/zinc/81/67/91/561816791.db2.gz	FXJBZDULGMZDFZ-ROUUACIJSA-N	-1	1	555.589	-0.443	1	30		KBEFMM
CC(=O)N(O)CCC[C@H](N)C(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)N[C@@H](C(=O)[O-])c1ccccc1	ZINC000028018246	561897847	/nfs/dbraw/zinc/89/78/47/561897847.db2.gz	RUTPJXLGNOERFD-OJJQZRKESA-N	-1	1	667.717	-0.721	1	30		KBEFMM
C=C1[C@H](n2ccc([N-]C(=O)OC[C@@H](NC(=O)[C@@H]([NH3+])CC3CCCCC3)C(=O)[O-])nc2=O)O[C@H](CO)[C@H]1O	ZINC000028821179	561966267	/nfs/dbraw/zinc/96/62/67/561966267.db2.gz	ISBOUVJWZNNSAL-YPOJHYBQSA-N	-1	1	523.543	-0.534	1	30		KBEFMM
C=C1[C@H](n2ccc([N-]C(=O)O[C@@H](C)[C@@H](NC(=O)[C@@H]([NH3+])CC3CCCCC3)C(=O)[O-])nc2=O)O[C@H](CO)[C@H]1O	ZINC000028821185	561966244	/nfs/dbraw/zinc/96/62/44/561966244.db2.gz	QTLMEOBMPJXSCC-XUCRGGQJSA-N	-1	1	537.570	-0.146	1	30		KBEFMM
C=C1[C@H](n2ccc([N-]C(=O)OC[C@](C)(NC(=O)[C@@H]([NH3+])CC3CCCCC3)C(=O)[O-])nc2=O)O[C@H](CO)[C@H]1O	ZINC000028821219	561966402	/nfs/dbraw/zinc/96/64/02/561966402.db2.gz	HVWCAHCBKCUQIQ-SKARRKBJSA-N	-1	1	537.570	-0.144	1	30		KBEFMM
C=C1[C@H](n2ccc([N-]C(=O)OC[C@@](C)(NC(=O)[C@@H]([NH3+])CC3CCCCC3)C(=O)[O-])nc2=O)O[C@H](CO)[C@H]1O	ZINC000028821220	561966432	/nfs/dbraw/zinc/96/64/32/561966432.db2.gz	HVWCAHCBKCUQIQ-NISSAYFKSA-N	-1	1	537.570	-0.144	1	30		KBEFMM
CN(C)c1cc(NC(=O)CN)c(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000028825304	561970798	/nfs/dbraw/zinc/97/07/98/561970798.db2.gz	SZWWEAMXMUVGBA-DQNUIZSNSA-N	-1	1	529.550	-0.916	1	30		KBEFMM
Cc1ccc(S(=O)(=O)[N-]C(=O)NCCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)cc1	ZINC000029480107	562027115	/nfs/dbraw/zinc/02/71/15/562027115.db2.gz	ONZVTUMZHXUDKW-FQEVSTJZSA-N	-1	1	619.686	-0.576	1	30		KBEFMM
Cc1ccc(S(=O)(=O)[N-]C(=O)NCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)cc1	ZINC000029480123	562027138	/nfs/dbraw/zinc/02/71/38/562027138.db2.gz	VZTIZDDGTVCZSD-IBGZPJMESA-N	-1	1	605.659	-0.966	1	30		KBEFMM
CCCCCCCC(=O)OC[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000036349077	562057851	/nfs/dbraw/zinc/05/78/51/562057851.db2.gz	VDHNKZWDTAZSFR-UFYCRDLUSA-N	-1	1	522.599	-0.377	1	30		KBEFMM
CCCSC[C@H]1c2cccc(O)c2C(=O)[C@H]2[C@@H](O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]12	ZINC000038140644	562063072	/nfs/dbraw/zinc/06/30/72/562063072.db2.gz	VJPWUSWSYQBWHU-MLTOHUATSA-N	-1	1	520.604	-0.059	1	30		KBEFMM
CC(=O)SC[C@H]1c2cccc(O)c2C(=O)[C@H]2[C@@H](O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]12	ZINC000038140692	562063084	/nfs/dbraw/zinc/06/30/84/562063084.db2.gz	JGSDFRHUSOSNJE-HFTTUDDGSA-N	-1	1	520.560	-0.923	1	30		KBEFMM
Nc1[nH+]c(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(/C=C4/CCN(C5CC5)C4=O)CS[C@H]23)cs1	ZINC000038993774	562072671	/nfs/dbraw/zinc/07/26/71/562072671.db2.gz	QLIAQMQOQPGPPZ-ICSSXEBQSA-N	-1	1	504.550	-0.037	1	30		KBEFMM
C=CCOC(=O)C[C@H](NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](CCCNC(=[NH2+])[N-]C(=O)NC)NC(C)=O)C(=O)[O-]	ZINC000044351945	562654933	/nfs/dbraw/zinc/65/49/33/562654933.db2.gz	RPCAFFCBAGRPKK-ACRUOGEOSA-N	-1	1	589.650	-0.517	1	30		KBEFMM
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)Cc2ccccc2)[C@@H](O)[C@H]1O	ZINC000049802689	562685892	/nfs/dbraw/zinc/68/58/92/562685892.db2.gz	OKBOXHMCJGBGJQ-NHLIPTLUSA-N	-1	1	640.679	-0.457	1	30		KBEFMM
CC(=O)SC[C@H]1c2cccc(O)c2C(=O)[C@H]2[C@H](O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]12	ZINC000058500296	562698240	/nfs/dbraw/zinc/69/82/40/562698240.db2.gz	JGSDFRHUSOSNJE-FSMBAXLBSA-N	-1	1	520.560	-0.923	1	30		KBEFMM
CCCSC[C@H]1c2cccc(O)c2C(=O)[C@H]2[C@H](O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]12	ZINC000058555605	562699280	/nfs/dbraw/zinc/69/92/80/562699280.db2.gz	VJPWUSWSYQBWHU-RSXRMDODSA-N	-1	1	520.604	-0.059	1	30		KBEFMM
COCCNCC(=O)Nc1cc(F)c2c(c1O)C([O-])=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3C[C@@H]1C2	ZINC000073278376	562737354	/nfs/dbraw/zinc/73/73/54/562737354.db2.gz	DWPAUOICSDQZFM-NXHKEXIGSA-N	-1	1	562.551	-0.566	1	30		KBEFMM
COC(=O)c1c(C)c2c(cc1O[C@H]1C[C@H](O)C(=O)[C@H](C)O1)cc1c(c2[O-])C(=O)[C@]2(O)C(=O)C=C(OC)[C@@H](O)[C@]2(O)C1=O	ZINC000073315632	562738050	/nfs/dbraw/zinc/73/80/50/562738050.db2.gz	MUBKUQIYMGEQAS-RHCKMOGASA-N	-1	1	586.502	-0.601	1	30		KBEFMM
CC(C)C[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000095544764	562757834	/nfs/dbraw/zinc/75/78/34/562757834.db2.gz	WQNYETVUAAOMON-PUEDFKRLSA-N	-1	1	838.989	-0.497	1	30		KBEFMM
CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCS)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O	ZINC000095608340	562783476	/nfs/dbraw/zinc/78/34/76/562783476.db2.gz	XDQRBLYRUNYSPJ-MWHXNUDOSA-N	-1	1	828.990	-0.973	1	30		KBEFMM
CC(C)C[C@H](NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)C[C@H](Cc1ccccc1)C(=O)[O-])C(C)C	ZINC000096902680	562797601	/nfs/dbraw/zinc/79/76/01/562797601.db2.gz	AGCMHWDMXWYTDA-KQWWLPFYSA-N	-1	1	647.774	-0.099	1	30		KBEFMM
CC(C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)C[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000096902712	562797599	/nfs/dbraw/zinc/79/75/99/562797599.db2.gz	YHQUUBUHZOZUOJ-XHVFSLISSA-N	-1	1	631.731	-0.639	1	30		KBEFMM
CCCC[C@H](NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](C)C(=O)C[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000096904024	562798071	/nfs/dbraw/zinc/79/80/71/562798071.db2.gz	DINWHKJTRWIZTR-ZONLJJFTSA-N	-1	1	619.720	-0.591	1	30		KBEFMM
CO[C@H]1[C@H](O)[C@@H](C)O[C@H]1O[C@@H]1CO[C@@H](O[C@H]2[C@H](N3C(=O)C(=C([O-])C=CC=C/C=C/C=C/C=C(Cl)/C=C(\C)Cl)C(=O)[C@@H]3CC(N)=O)OC[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O	ZINC000169289479	562851737	/nfs/dbraw/zinc/85/17/37/562851737.db2.gz	NLZFTTQPFPQXDX-JXYVBPDOSA-N	-1	1	817.669	-0.009	1	30		KBEFMM
CCCC[C@H](NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](C(C)C)[C@@H](O)C[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000169328986	562858423	/nfs/dbraw/zinc/85/84/23/562858423.db2.gz	OCKUVAWBUVWMNX-HXJPVCIYSA-N	-1	1	649.790	-0.163	1	30		KBEFMM
CCCC[C@H](NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](C(C)C)[C@H](O)C[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000169328989	562858433	/nfs/dbraw/zinc/85/84/33/562858433.db2.gz	OCKUVAWBUVWMNX-YVBDASLTSA-N	-1	1	649.790	-0.163	1	30		KBEFMM
N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H]1C[C@@H](C(=O)NO)N(S(=O)(=O)c2ccc(Cl)cc2)C1	ZINC000169332202	562859141	/nfs/dbraw/zinc/85/91/41/562859141.db2.gz	NZEVMCVMAIYHQJ-WDSOQIARSA-N	-1	1	523.999	-0.221	1	30		KBEFMM
CC(=O)SC[C@H]1c2cccc(O)c2C(=O)[C@H]2[C@@H](O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12	ZINC000169365006	562864431	/nfs/dbraw/zinc/86/44/31/562864431.db2.gz	JGSDFRHUSOSNJE-MVILVLPCSA-N	-1	1	520.560	-0.923	1	30		KBEFMM
CC(=O)SC[C@H]1c2cccc(O)c2C(=O)[C@H]2[C@H](O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12	ZINC000169365008	562864424	/nfs/dbraw/zinc/86/44/24/562864424.db2.gz	JGSDFRHUSOSNJE-OKHBBWBHSA-N	-1	1	520.560	-0.923	1	30		KBEFMM
CCCSC[C@H]1c2cccc(O)c2C(=O)[C@H]2[C@@H](O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12	ZINC000169367199	562864555	/nfs/dbraw/zinc/86/45/55/562864555.db2.gz	VJPWUSWSYQBWHU-QHCUGHKJSA-N	-1	1	520.604	-0.059	1	30		KBEFMM
CCCSC[C@H]1c2cccc(O)c2C(=O)[C@H]2[C@H](O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12	ZINC000169367201	562864564	/nfs/dbraw/zinc/86/45/64/562864564.db2.gz	VJPWUSWSYQBWHU-RQTWDQOESA-N	-1	1	520.604	-0.059	1	30		KBEFMM