smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(C)c1ccc(C=[NH+]Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CCO)cc1	ZINC000004170705	570360875	/nfs/dbraw/zinc/36/08/75/570360875.db2.gz	RICRBSPCZWCVQA-YBFXNURJSA-N	1	2	385.428	-0.062	50	30	biogenic	GBEALO
C[NH+]1CCN(S(=O)(=O)c2ccc(-n3cnc(C#N)n3)c([N+](=O)[O-])c2)CC1	ZINC000014272286	207019372	/nfs/dbraw/zinc/01/93/72/207019372.db2.gz	QMRPTGDZNIDUQE-UHFFFAOYSA-N	1	2	377.386	-0.017	50	30		GBEALO
C=CCN1C(=O)NC(=O)C(=C(C)NCC[NH+]2CCN(C(=S)NC)CC2)C1=O	ZINC000020292421	570283225	/nfs/dbraw/zinc/28/32/25/570283225.db2.gz	MQFMDMFAHRKLGH-OUKQBFOZSA-N	1	2	394.501	-0.764	50	30		GBEALO
C=CCN1C(=O)NC(=O)C(=C(CC)NCC[NH+]2CCN(C(C)=O)CC2)C1=O	ZINC000020332200	209176529	/nfs/dbraw/zinc/17/65/29/209176529.db2.gz	GWFXWIKZULBXLR-CCEZHUSRSA-N	1	2	377.445	-0.331	50	30		GBEALO
Cn1c(=O)c(C#N)c(N2CCN(Cc3cn4ccccc4[nH+]3)CC2)n(C)c1=O	ZINC000022195483	570800882	/nfs/dbraw/zinc/80/08/82/570800882.db2.gz	LENUSLNGYCZZDK-UHFFFAOYSA-N	1	2	379.424	-0.074	50	30		GBEALO
N#CC1(NC(=O)CN2CC[NH+](CC(=O)N3CCOCC3)CC2)CCCCC1	ZINC000023324391	570354620	/nfs/dbraw/zinc/35/46/20/570354620.db2.gz	NQQRPGHWVYNGFW-UHFFFAOYSA-N	1	2	377.489	-0.195	50	30		GBEALO
N#Cc1ccccc1S(=O)(=O)N1CCN(C[C@@H](O)C[NH+]2CCOCC2)CC1	ZINC000023673467	207281118	/nfs/dbraw/zinc/28/11/18/207281118.db2.gz	SMYNEPCCGMGILS-QGZVFWFLSA-N	1	2	394.497	-0.442	50	30		GBEALO
N#Cc1ccccc1S(=O)(=O)N1CCN(C[C@H](O)C[NH+]2CCOCC2)CC1	ZINC000023673471	207281451	/nfs/dbraw/zinc/28/14/51/207281451.db2.gz	SMYNEPCCGMGILS-KRWDZBQOSA-N	1	2	394.497	-0.442	50	30		GBEALO
CC(C)(CNC(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O)[NH+]1CCOCC1	ZINC000048312881	570236806	/nfs/dbraw/zinc/23/68/06/570236806.db2.gz	RIKFKTWWJVSSBZ-UHFFFAOYSA-N	1	2	375.429	-0.556	50	30		GBEALO
COCCNC(=O)CN1CC[NH+](C[C@H](O)COc2ccc(C#N)cc2)CC1	ZINC000058146253	222040580	/nfs/dbraw/zinc/04/05/80/222040580.db2.gz	INVRWEFZHWFQEX-KRWDZBQOSA-N	1	2	376.457	-0.322	50	30		GBEALO
C#CC[N@H+](CC)CC(=O)N(CCOC)c1c(N)n(CCCC)c(=O)[nH]c1=O	ZINC000072308246	570527454	/nfs/dbraw/zinc/52/74/54/570527454.db2.gz	VPPVXCGTPVNGPA-UHFFFAOYSA-N	1	2	379.461	-0.147	50	30		GBEALO
C#CC[N@@H+](CC)CC(=O)N(CCOC)c1c(N)n(CCCC)c(=O)[nH]c1=O	ZINC000072308246	570527451	/nfs/dbraw/zinc/52/74/51/570527451.db2.gz	VPPVXCGTPVNGPA-UHFFFAOYSA-N	1	2	379.461	-0.147	50	30		GBEALO
C[N+]1(C[C@@H]2COC3(O2)C([N+](=O)[O-])=CC(=[N+]([O-])O)C=C3[N+](=O)[O-])CCOCC1	ZINC000100288856	717142553	/nfs/dbraw/zinc/14/25/53/717142553.db2.gz	GBJJSLUQZGYMEU-LLVKDONJSA-N	1	2	387.325	-0.750	50	30		GBEALO
C[N+]1(C[C@H]2COC3(O2)C([N+](=O)[O-])=CC(=[N+]([O-])O)C=C3[N+](=O)[O-])CCOCC1	ZINC000100288857	717142650	/nfs/dbraw/zinc/14/26/50/717142650.db2.gz	GBJJSLUQZGYMEU-NSHDSACASA-N	1	2	387.325	-0.750	50	30		GBEALO
C#CC[NH+]1CCN(C(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)CC1	ZINC000521402326	570946261	/nfs/dbraw/zinc/94/62/61/570946261.db2.gz	JSBRJGBWZZDXAN-UHFFFAOYSA-N	1	2	390.465	-0.802	50	30		GBEALO