smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(N2CCN(c3ccc(-n4cnn([C@H](C)C(C)=O)c4=O)cc3)CC2)cc1	ZINC000022065568	558461143	/nfs/dbraw/zinc/46/11/43/558461143.db2.gz	JUCPPAAVPVHPCA-QGZVFWFLSA-N	0	0	421.501	2.519	10	10	in-vitro	HFCERN
O=C(c1cn(C[C@H]2CCC[N@@H+](Cc3cc(Cl)ccc3O)C2)nn1)N1CCCC1	ZINC000011784074	559259226	/nfs/dbraw/zinc/25/92/26/559259226.db2.gz	BLWMOHMDLLAPHF-HNNXBMFYSA-N	0	0	403.914	2.785	10	10		HFCERN
CN(C)c1ccc(CN2Cc3[nH]cnc3C[C@H]2c2nc(-c3cnccn3)no2)cc1	ZINC000015675482	291220154	/nfs/dbraw/zinc/22/01/54/291220154.db2.gz	IGMSTNYIBQZWAV-IBGZPJMESA-N	0	0	402.462	2.615	10	10	biogenic	HFCERN
COc1cc(O)c([C@H](c2cc(OC)c(OC)c(OC)c2)N2CCOCC2)cc1OC	ZINC000036008918	569357934	/nfs/dbraw/zinc/35/79/34/569357934.db2.gz	GLKYHKSMUCCBFT-NRFANRHFSA-N	0	0	419.474	2.857	10	10		HFCERN
COC(=O)c1c(C)c2c(cc1O)cc1c(c2O)C(=O)c2c(O)cc(OC)cc2C1=O	ZINC000004654709	560199113	/nfs/dbraw/zinc/19/91/13/560199113.db2.gz	IPQJRJBZGLDTMW-UHFFFAOYSA-N	0	0	408.362	2.836	10	10	in-vitro	HFCERN
CCN(CC)c1nc(N(CC)CC)nc(N2CCN(c3ccc(OC)cc3)CC2)n1	ZINC000005928049	535689193	/nfs/dbraw/zinc/68/91/93/535689193.db2.gz	XGLYNYUVGQBPBI-UHFFFAOYSA-N	0	0	413.570	2.899	10	10		HFCERN
O=C(c1cn(C[C@@H]2CCC[N@@H+](Cc3cc(Cl)ccc3O)C2)nn1)N1CCCC1	ZINC000011784073	559259147	/nfs/dbraw/zinc/25/91/47/559259147.db2.gz	BLWMOHMDLLAPHF-OAHLLOKOSA-N	0	0	403.914	2.785	10	10		HFCERN
Cc1cc(CO)c(O)c(CN2CCCN(Cc3cc(C)cc(CO)c3O)C2=O)c1	ZINC000005749571	557672723	/nfs/dbraw/zinc/67/27/23/557672723.db2.gz	XEGGSWAQDSVMRX-UHFFFAOYSA-N	0	0	400.475	2.527	10	10		HFCERN
CC(C)C[C@]1(C(=O)[O-])[NH2+][C@@H](c2ccccc2O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21	ZINC000019831117	519422820	/nfs/dbraw/zinc/42/28/20/519422820.db2.gz	IQOLOUFGWPZJLY-VKDGWMQASA-N	0	0	422.481	2.707	10	10		HFCERN
Cn1cc2c(n1)nc(C(=O)NCc1ccc(N3CCCC3)cc1)nc2N1CCCCC1	ZINC000065284488	569216635	/nfs/dbraw/zinc/21/66/35/569216635.db2.gz	CPSNTJVHBXNPOB-UHFFFAOYSA-N	0	0	419.533	2.884	10	10		HFCERN
CN(C)c1ccc(CNC(=O)C2CCN(c3nc4ccccc4n(C)c3=O)CC2)cc1	ZINC000064873878	569114211	/nfs/dbraw/zinc/11/42/11/569114211.db2.gz	ONQOMNGVACZGQZ-UHFFFAOYSA-N	0	0	419.529	2.532	10	10		HFCERN
COc1ccc(CC(=O)NC2=N[C@@H](c3ccccc3Cl)CC(=O)N2)cc1OC	ZINC000020924942	571314820	/nfs/dbraw/zinc/31/48/20/571314820.db2.gz	HVFYUDDRGQHDBN-OAHLLOKOSA-N	0	0	401.850	2.633	10	10		HFCERN
COc1cc(O)c([C@@H](c2cc(OC)c(OC)c(OC)c2)N2CCOCC2)cc1OC	ZINC000036008920	569357975	/nfs/dbraw/zinc/35/79/75/569357975.db2.gz	GLKYHKSMUCCBFT-OAQYLSRUSA-N	0	0	419.474	2.857	10	10		HFCERN
COc1ccc(CC(=O)NC2=N[C@H](c3ccccc3Cl)CC(=O)N2)cc1OC	ZINC000020924948	571314768	/nfs/dbraw/zinc/31/47/68/571314768.db2.gz	HVFYUDDRGQHDBN-HNNXBMFYSA-N	0	0	401.850	2.633	10	10		HFCERN
CCOC(=O)[C@H]1Sc2nnc(C(F)(F)F)n2N[C@@H]1c1ccc(N(C)C)cc1	ZINC000043751645	521317658	/nfs/dbraw/zinc/31/76/58/521317658.db2.gz	LNJLAAYSWSAWKO-NEPJUHHUSA-N	0	0	401.414	2.685	10	10		HFCERN
CC1=NN(C(=O)c2ccncc2)C(=O)C1=Cn1c2cc([N+](=O)[O-])ccc2[nH]c1=S	ZINC000198711725	569361707	/nfs/dbraw/zinc/36/17/07/569361707.db2.gz	FYUQBWSIMJAFQM-UKTHLTGXSA-N	0	0	408.399	2.901	10	10		HFCERN
COc1ccc(N2CCN(c3ccc(-n4cnn([C@@H](C)C(C)=O)c4=O)cc3)CC2)cc1	ZINC000022065565	132474247	/nfs/dbraw/zinc/47/42/47/132474247.db2.gz	JUCPPAAVPVHPCA-KRWDZBQOSA-N	0	0	421.501	2.519	10	10	in-vitro	HFCERN