smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C/C=C(\C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-]	ZINC000008551531	574412889	/nfs/dbraw/zinc/41/28/89/574412889.db2.gz	PMWATMXOQQZNBX-DKBZLLMOSA-N	-4	0	849.643	-0.369	10	30	endogenous,in-man	KBEERL
C=C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-]	ZINC000008551568	574412907	/nfs/dbraw/zinc/41/29/07/574412907.db2.gz	NPALUEYCDZWBOV-NDZSKPAWSA-N	-4	0	835.616	-0.759	10	30	endogenous,in-man	KBEERL
CC(C)(CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCC=C1	ZINC000008551971	574412917	/nfs/dbraw/zinc/41/29/17/574412917.db2.gz	IHXBZDHPKCDGKN-TYHXJLICSA-N	-4	0	873.665	-0.059	10	30	endogenous,in-man	KBEERL
[NH3+][C@H](CCOc1ccc(/C(=N\[O-])C(=O)N[C@H]2CN([C@H](C(=O)[O-])c3ccc(O)cc3)C2=O)cc1)C(=O)[O-]	ZINC000008663627	553108894	/nfs/dbraw/zinc/10/88/94/553108894.db2.gz	CTNZOGJNVIFEBA-CAORMZFXSA-N	-2	0	500.464	-0.096	10	30	in-vitro	KBEERL
[NH3+][C@H](CCOc1ccc(/C(=N/[O-])C(=O)N[C@H]2CN([C@@H](C(=O)[O-])c3ccc(O)cc3)C2=O)cc1)C(=O)[O-]	ZINC000013508104	560217664	/nfs/dbraw/zinc/21/76/64/560217664.db2.gz	CTNZOGJNVIFEBA-UPSUJEDGSA-N	-2	0	500.464	-0.096	10	30	in-vitro	KBEERL
[NH3+][C@@H](CCOc1ccc(/C(=N/[O-])C(=O)N[C@H]2CN([C@@H](C(=O)[O-])c3ccc(O)cc3)C2=O)cc1)C(=O)[O-]	ZINC000013519432	560218323	/nfs/dbraw/zinc/21/83/23/560218323.db2.gz	CTNZOGJNVIFEBA-MOKAZRKYSA-N	-2	0	500.464	-0.096	10	30	in-vitro	KBEERL
CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000014235792	561738208	/nfs/dbraw/zinc/73/82/08/561738208.db2.gz	JIFWHEWJVRFYSA-HNNXBMFYSA-N	-2	0	510.543	-0.507	10	30		KBEERL
CC(C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)N[C@H](C=O)CC(=O)[O-]	ZINC000015722294	553534864	/nfs/dbraw/zinc/53/48/64/553534864.db2.gz	MAMIJEIFDIXCPX-WSMBLCCSSA-N	-2	0	516.548	-0.452	10	30		KBEERL
[NH3+][C@H](CCOc1ccc(/C(=N/[O-])C(=O)N[C@H]2CN([C@H](C(=O)[O-])c3ccc(O)cc3)C2=O)cc1)C(=O)[O-]	ZINC000016342995	553560434	/nfs/dbraw/zinc/56/04/34/553560434.db2.gz	CTNZOGJNVIFEBA-VYVIOFIUSA-N	-2	0	500.464	-0.096	10	30	in-vitro	KBEERL
Nc1nc(C#Cc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000049771868	554325973	/nfs/dbraw/zinc/32/59/73/554325973.db2.gz	NQKWOKYIYHENJD-XKLVTHTNSA-N	-4	0	607.302	-0.229	10	30	in-vitro	KBEERL
CC(C)(CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCC[C@@H]1O	ZINC000096077667	574417185	/nfs/dbraw/zinc/41/71/85/574417185.db2.gz	WBCJUEJWJADAGR-IPWBBTITSA-N	-4	0	891.680	-0.864	10	30	endogenous,in-man	KBEERL
CC(C)(CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCCC1=O	ZINC000096095484	574417186	/nfs/dbraw/zinc/41/71/86/574417186.db2.gz	QFOMSXVUILWRSA-TYHXJLICSA-N	-4	0	889.664	-0.656	10	30	endogenous,in-man	KBEERL
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C(=O)[O-])C(=O)[O-])NC(=O)[C@H](CC(=O)[O-])NC(C)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000096902893	553757851	/nfs/dbraw/zinc/75/78/51/553757851.db2.gz	XKYQOVYBVHBDGP-XKQRCBBTSA-N	-4	0	830.955	-0.358	10	30		KBEERL
CC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C)C)C(C)C	ZINC000299872209	572140714	/nfs/dbraw/zinc/14/07/14/572140714.db2.gz	CXUUUZFVYSBDCT-YNTMFAKQSA-N	-2	0	810.884	-0.547	10	30		KBEERL