smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[n+]1cccc(NC(=O)c2ccc(NC(=O)c3ccc(C(=O)Nc4ccc(NC(N)=[NH2+])cc4)cc3)cc2)c1	ZINC000001714225	561679333	/nfs/dbraw/zinc/67/93/33/561679333.db2.gz	WLYGFDRUSMNNGO-UHFFFAOYSA-O	2	0	508.562	3.573	10	0		KHAERP
Oc1ccc2c3c1O[C@H]1c4[nH]c5c(c4C[C@@]4(O)[C@@H](C2)[N@H+](CC2CC2)CC[C@]314)C[C@]1(O)[C@H]2Cc3ccc(O)c4c3[C@@]1(CC[NH+]2CC1CC1)[C@@H]5O4	ZINC000008035999	561704968	/nfs/dbraw/zinc/70/49/68/561704968.db2.gz	APSUXPSYBJVPPS-FICVEDQLSA-N	2	0	661.799	3.824	10	0	in-vitro	KHAERP
O=C(NCC1([NH+]2CCOCC2)CCCCC1)c1ccc(C[N@@H+]2CCC[C@@H](c3ccccc3)CC2)[nH]c1=O	ZINC000012281138	553356363	/nfs/dbraw/zinc/35/63/63/553356363.db2.gz	QBZXSMVHZAYYIU-RUZDIDTESA-N	2	0	506.691	3.910	10	0		KHAERP
O=C(NCC1([NH+]2CCOCC2)CCCCC1)c1ccc(C[N@@H+]2CCC[C@H](c3ccccc3)CC2)[nH]c1=O	ZINC000012281139	553356247	/nfs/dbraw/zinc/35/62/47/553356247.db2.gz	QBZXSMVHZAYYIU-VWLOTQADSA-N	2	0	506.691	3.910	10	0		KHAERP
CC[C@H]1C[N@@H+]2C[C@H](C[C@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@@H]3[C@]45CC[NH+]4CC=C[C@](CC)([C@H]45)[C@@H](OC(C)=O)[C@]3(O)C(=O)OC)c3[nH]c4ccccc4c3CC2)[C@@H]1O	ZINC000085537106	562753177	/nfs/dbraw/zinc/75/31/77/562753177.db2.gz	WZESQBIPMBSRTJ-RDTUBTDSSA-N	2	0	810.989	3.847	10	0	in-man	KHAERP
CC[C@H]1C[N@@H+]2C[C@H](C[C@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@@H]3[C@]45CC[NH+]4CC=C[C@](CC)([C@H]45)[C@@H](OC(C)=O)[C@]3(O)C(=O)OC)c3[nH]c4ccccc4c3CC2)[C@H]1O	ZINC000085537107	562753172	/nfs/dbraw/zinc/75/31/72/562753172.db2.gz	WZESQBIPMBSRTJ-LKNSBVEGSA-N	2	0	810.989	3.847	10	0	in-man	KHAERP
O=C(/C=C/c1ccc(/C=C\C(=O)Nc2ccc(C3=[NH+]CCN3)cc2)cc1)Nc1ccc(C2=[NH+]CCN2)cc1	ZINC000090636033	553695230	/nfs/dbraw/zinc/69/52/30/553695230.db2.gz	KDQKMUCWBRINRA-OPCYYNASSA-N	2	0	504.594	3.690	10	0		KHAERP
CCC(=O)C[C@H]1C[NH2+]CCc2c3ccccc3[nH]c2[C@@](C(=O)OC)(c2cc3c(cc2OC)N(C=O)[C@@H]2[C@]34CC[N@@H+]3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@]2(O)C(=O)OC)C1	ZINC000094313265	553697506	/nfs/dbraw/zinc/69/75/06/553697506.db2.gz	GHCGXAFOOQYBDC-QPSORRKESA-N	2	0	810.945	3.630	10	0	in-vitro	KHAERP
CC[C@@]12CC(C(=O)OC)=C3Nc4cc5c(cc4[C@@]34CC[N@H+](C[C@H]3O[C@H]31)[C@H]42)[C@@H]1[C@H](O5)[C@@H](O)[C@@]2(CC)CC(C(=O)OC)=C3Nc4c(cc(O)c(OC)c4OC)[C@@]34CC[NH+]1[C@H]42	ZINC000095543572	553703082	/nfs/dbraw/zinc/70/30/82/553703082.db2.gz	QZRIMAMDGWAHPQ-ATPAGDLWSA-N	2	0	794.902	3.997	10	0	biogenic	KHAERP
CC[C@@]1(O)C[C@H]2C[N@H+](C1)CCc1c3ccccc3[nH]c1[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@@H]1[C@]34CC[NH+]3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)C2	ZINC000095628230	562788057	/nfs/dbraw/zinc/78/80/57/562788057.db2.gz	JXLYSJRDGCGARV-DVOOFMKJSA-N	2	0	810.989	3.991	10	0	in-man	KHAERP