smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC[NH+](CC)CCOc1cccc(-c2nn(-c3nc(C)c(C)s3)[n+](-c3cccnc3)n2)c1	ZINC000242688379	570054067	/nfs/dbraw/zinc/05/40/67/570054067.db2.gz	VOUPLOASXZLQAF-UHFFFAOYSA-N	2	0	450.592	3.400	10	0		JGAERP
COc1cc2c(cc1OC)CN(C(=O)C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(C[NH+]3CCCCC3)on1)CC2	ZINC000012482485	291498902	/nfs/dbraw/zinc/49/89/02/291498902.db2.gz	YGQSVZWYECXGNN-UNMCSNQZSA-N	2	0	496.652	3.421	10	0		JGAERP
CC[NH+](CC)CCN(C)C(=O)COc1ccc(-c2ccc(F)cc2)cc1CN1CC[NH+](C)CC1	ZINC000019838999	520639795	/nfs/dbraw/zinc/63/97/95/520639795.db2.gz	NYRZEVPPHSKECW-UHFFFAOYSA-N	2	0	470.633	3.419	10	0		JGAERP
CO[C@]12C[C@@H](COC(=O)c3cncc(Br)c3)C[N@H+](C)[C@@H]1CC1=C[NH+](C)[C@H]3C=CC=C2[C@@H]13	ZINC000252668985	570091373	/nfs/dbraw/zinc/09/13/73/570091373.db2.gz	GCNGMFQQSBSPIJ-HQPZKQDGSA-N	2	0	486.410	3.420	10	0	in-vitro	JGAERP
COc1ccccc1CNC(=O)CC[C@H]1C[N@H+](Cc2ccccc2)CC[C@H]1N1CC[NH+](C)CC1	ZINC000020918502	195247193	/nfs/dbraw/zinc/24/71/93/195247193.db2.gz	LVANFDASUQEWGC-IZZNHLLZSA-N	2	0	464.654	3.230	10	0		JGAERP
COc1cc2nc(N3CC[NH+](C)CC3)nc(NC3CC[NH+](Cc4ccccc4)CC3)c2cc1OC	ZINC000036382100	563127944	/nfs/dbraw/zinc/12/79/44/563127944.db2.gz	LDFAJFPHFKEJOI-UHFFFAOYSA-N	2	0	476.625	3.475	10	0		JGAERP
CN(C(=O)CC[C@H]1C[N@H+](Cc2ccccc2Cl)CC[C@H]1N1CCOCC1)C1CC[NH+](C)CC1	ZINC000011911168	555858884	/nfs/dbraw/zinc/85/88/84/555858884.db2.gz	CNFRTTUSVFCGHJ-WIOPSUGQSA-N	2	0	477.093	3.196	10	0		JGAERP
CO[C@]12C[C@@H](COC(=O)c3cncc(Br)c3)C[N@H+](C)[C@@H]1CC1=C[NH+](C)[C@@H]3C=CC=C2[C@H]13	ZINC000252668986	570091534	/nfs/dbraw/zinc/09/15/34/570091534.db2.gz	GCNGMFQQSBSPIJ-ZMFPCQTASA-N	2	0	486.410	3.420	10	0	in-vitro	JGAERP
CO[C@]12C[C@@H](COC(=O)c3cncc(Br)c3)C[N@H+](C)[C@@H]1CC1=C[NH+](C)[C@H]3C=CC=C2[C@H]13	ZINC000098052501	569750057	/nfs/dbraw/zinc/75/00/57/569750057.db2.gz	GCNGMFQQSBSPIJ-CUVDUJHQSA-N	2	0	486.410	3.420	10	0	in-vitro	JGAERP
CNS(=O)(=O)Cc1ccc2c(c1)c(CC[NH+](C)C)cn2Cc1ccc2[nH]cc(CC[NH+](C)C)c2c1	ZINC000077313240	522211912	/nfs/dbraw/zinc/21/19/12/522211912.db2.gz	RFUHQZCKISNFJJ-UHFFFAOYSA-N	2	0	495.693	3.428	10	0	in-vitro	JGAERP
CO[C@]12C[C@@H](COC(=O)c3cncc(Br)c3)C[N@H+](C)[C@@H]1CC1=C[NH+](C)[C@@H]3C=CC=C2[C@@H]13	ZINC000215797983	569877734	/nfs/dbraw/zinc/87/77/34/569877734.db2.gz	GCNGMFQQSBSPIJ-JDXVYJQZSA-N	2	0	486.410	3.420	10	0	in-vitro	JGAERP
CCC[NH+]1CCC(N2C[C@H]([NH2+]Cc3cccc4ccccc43)C[C@H]2C(=O)NCCOC)CC1	ZINC000023359446	519844451	/nfs/dbraw/zinc/84/44/51/519844451.db2.gz	PVAYXQFVHSUOGB-BVAGGSTKSA-N	2	0	452.643	3.009	10	0		JGAERP