smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC1CC(=O)C(=O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)[C@H](O)[C@@]3(O)[C@]4(C)OC[C@]13[C@@H]2[C@@H](O)[C@@H]4O	ZINC000008221322	557776752	/nfs/dbraw/zinc/77/67/52/557776752.db2.gz	JBDMZGKDLMGOFR-KQSRGDCESA-N	0	0	410.419	-1.953	50	30	biogenic,in-vitro	HAEARN
Nc1ncnc2c1nc(NN=Cc1ccc([N+](=O)[O-])o1)n2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	ZINC000008636886	557797992	/nfs/dbraw/zinc/79/79/92/557797992.db2.gz	UGCCNZSJRBTPTF-JHJTYMNOSA-N	0	0	420.342	-1.033	50	30		HAEARN
Cn1c2ncn(CC(=O)OCC(=O)N(CCC#N)CCC#N)c2c(=O)n(C)c1=O	ZINC000009670085	571278438	/nfs/dbraw/zinc/27/84/38/571278438.db2.gz	ICKKIOSQJDUEKO-UHFFFAOYSA-N	0	0	401.383	-1.367	50	30		HAEARN
C=CCN1C(=O)C(=CNN=c2[nH]c3c(c(=O)n(C)c(=O)n3C)n2C)C(=O)NC1=S	ZINC000013174126	568998487	/nfs/dbraw/zinc/99/84/87/568998487.db2.gz	GSRHEKBRXOCFAQ-FPLPWBNLSA-N	0	0	418.439	-1.800	50	30		HAEARN
CC(=O)ON=C1c2nn(CC(N)=O)nc2C(=NOC(C)=O)c2nn(CC(N)=O)nc21	ZINC000022204458	1070817237	/nfs/dbraw/zinc/81/72/37/1070817237.db2.gz	QJHMYPUAWAXEKT-UHFFFAOYSA-N	0	0	418.330	-3.215	50	30		HAEARN
Nc1nc2c(nc(N=NCc3ccccc3)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000027475319	527559464	/nfs/dbraw/zinc/55/94/64/527559464.db2.gz	HELOVHZIIJLKJA-SYPCRHBMSA-N	0	0	401.383	-1.241	50	30	biogenic	HAEARN
C=CCNC(=O)CN1CCN(CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC1	ZINC000027559058	518888936	/nfs/dbraw/zinc/88/89/36/518888936.db2.gz	TVDBOUFBZUFNOK-UHFFFAOYSA-N	0	0	423.539	-1.088	50	30		HAEARN
Cc1nc(C#N)c(N2CCN(C(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)o1	ZINC000032816678	526633593	/nfs/dbraw/zinc/63/35/93/526633593.db2.gz	KQYJVFDCKCIZOD-UHFFFAOYSA-N	0	0	412.410	-1.049	50	30		HAEARN
CCNC(=O)NC(=O)Cn1c(C)c(C#N)c(=O)n(CC(=O)NC(=O)NCC)c1=O	ZINC000032831564	521741299	/nfs/dbraw/zinc/74/12/99/521741299.db2.gz	RFFSPETZVHOVIX-UHFFFAOYSA-N	0	0	407.387	-2.119	50	30		HAEARN
C=C1CCO[C@]2([C@@H](O)[C@@](C)(O)COC(=O)c3ccccc3)NC(=O)[C@@]1(O)NC2=O	ZINC000044123615	518662379	/nfs/dbraw/zinc/66/23/79/518662379.db2.gz	YYGLCPHONATYBU-FZDIXFNVSA-N	0	0	406.391	-1.437	50	30	biogenic,in-vitro	HAEARN
CN1CCN(S(=O)(=O)N2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC2)CC1	ZINC000048361788	568441318	/nfs/dbraw/zinc/44/13/18/568441318.db2.gz	HPMKVEXDJIFQMR-UHFFFAOYSA-N	0	0	411.488	-2.430	50	30		HAEARN
C#CCOC(=O)C(C)(COC(=O)C(C)(CO)CO)COC(=O)C(C)(CO)CO	ZINC000086003203	569063158	/nfs/dbraw/zinc/06/31/58/569063158.db2.gz	OENNSQAEPFFGAD-UHFFFAOYSA-N	0	0	404.412	-1.763	50	30		HAEARN
CC1CC(=O)C(=O)[C@]2(C)[C@@H]3[C@@H](O)[C@H](O)[C@@]4(C)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@@]45O	ZINC000100049978	520852047	/nfs/dbraw/zinc/85/20/47/520852047.db2.gz	JBDMZGKDLMGOFR-FMKXZETHSA-N	0	0	410.419	-1.953	50	30		HAEARN
Nc1nc2c(nc(N=NCc3ccccc3)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000102964472	560836160	/nfs/dbraw/zinc/83/61/60/560836160.db2.gz	HELOVHZIIJLKJA-SCKSHWNVSA-N	0	0	401.383	-1.241	50	30	biogenic	HAEARN
CNC(=O)CN1CCN(c2ccc(C#N)c(N3CCN(CC(=O)NC)CC3)n2)CC1	ZINC000170606582	569244802	/nfs/dbraw/zinc/24/48/02/569244802.db2.gz	PITVPSAJGROHLK-UHFFFAOYSA-N	0	0	414.514	-1.311	50	30		HAEARN
CC(C)[C@H]1NC(=O)CCNc2cc(nc(NCCO)n2)CCNC(=O)[C@H](C)NC1=O	ZINC000952978659	1071778066	/nfs/dbraw/zinc/77/80/66/1071778066.db2.gz	UZYNRJLENPNQSK-BLLLJJGKSA-N	0	0	421.502	-1.635	50	30		HAEARN