smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C#CCOc1cccc(CN2C[C@@H]3CC[C@@](O)(c4cnc(OC)nc4OC)[C@@H]3C2)c1	ZINC000019594864	569018170	/nfs/dbraw/zinc/01/81/70/569018170.db2.gz	ZKBSUJATMYXJFI-XTQVGHSUSA-N	0	3	409.486	2.235	40	30		HEEBHN
C=CCN(Cc1ccc(C(=O)NCCN(C)C)cc1)S(=O)(=O)c1ccccc1	ZINC000224473256	559239249	/nfs/dbraw/zinc/23/92/49/559239249.db2.gz	QXNWWGCYTLTZDX-UHFFFAOYSA-N	0	3	401.532	2.355	40	30		HEEBHN
N#Cc1cc(S(=O)(=O)N2CCO[C@@]3(CCCC[C@H]3N3CCCC3)C2)ccc1F	ZINC000306135554	569386087	/nfs/dbraw/zinc/38/60/87/569386087.db2.gz	OURIXVKILVSDIA-UXHICEINSA-N	0	3	407.511	2.495	40	30		HEEBHN
CN(C)CCNC(=O)c1csc(Nc2cccc(C3CCN(CC#N)CC3)n2)n1	ZINC000585293536	559126002	/nfs/dbraw/zinc/12/60/02/559126002.db2.gz	IOKOPOKRRPWKSC-UHFFFAOYSA-N	0	3	413.551	2.276	40	30		HEEBHN
O=C(CCCC(=O)OCC#CCN1CCCCC1)OCC#CCN1CCCCC1	ZINC000005382550	568965229	/nfs/dbraw/zinc/96/52/29/568965229.db2.gz	KDRHJMIDMFKGPQ-UHFFFAOYSA-N	0	3	402.535	2.222	40	30		HEEBHN
N#Cc1cc(S(=O)(=O)N2CCO[C@]3(CCCC[C@@H]3N3CCCC3)C2)ccc1F	ZINC000306135555	569386246	/nfs/dbraw/zinc/38/62/46/569386246.db2.gz	OURIXVKILVSDIA-VQTJNVASSA-N	0	3	407.511	2.495	40	30		HEEBHN
C/C(=N\N=C(N)N)[C@@H](C[NH+](C)C)[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O	ZINC000031841628	558753007	/nfs/dbraw/zinc/75/30/07/558753007.db2.gz	BTUNDGVYJMCZIF-SIMNUJOZSA-N	0	3	421.501	2.458	40	30		HEEBHN
C=CCN1C[C@@H]2CN(C(=O)c3cn(C)nc3C(F)F)CCC[C@]2(C(=O)OCC)C1	ZINC000585108038	559029899	/nfs/dbraw/zinc/02/98/99/559029899.db2.gz	GCAJMPWJBQZKCK-VLIAUNLRSA-N	0	3	410.465	2.261	40	30		HEEBHN
N#Cc1cc(S(=O)(=O)N2CCO[C@]3(CCCC[C@H]3N3CCCC3)C2)ccc1F	ZINC000306135556	569386236	/nfs/dbraw/zinc/38/62/36/569386236.db2.gz	OURIXVKILVSDIA-WOJBJXKFSA-N	0	3	407.511	2.495	40	30		HEEBHN
N#CC(C(=O)C(=NNc1nc(=S)[nH]n1N)[C@H](C#N)c1ccccc1)c1ccccc1	ZINC000017197194	558825604	/nfs/dbraw/zinc/82/56/04/558825604.db2.gz	GQWCRHUVCJUWCU-IWIIAIJQSA-N	0	3	416.470	2.232	40	30		HEEBHN
COc1cc(Nc2cnc(C#N)c(O[C@@H](C)CN(C)C)n2)ncc1-c1cnn(C)c1	ZINC000209540368	571314472	/nfs/dbraw/zinc/31/44/72/571314472.db2.gz	IENLGMOXAQMNEH-ZDUSSCGKSA-N	0	3	408.466	2.225	40	30		HEEBHN
C=CCOc1c(Br)cc(CNCCSc2nnnn2C)cc1OC	ZINC000016363641	569005323	/nfs/dbraw/zinc/00/53/23/569005323.db2.gz	SXPGCQKOGDJFQG-UHFFFAOYSA-N	0	3	414.329	2.428	40	30		HEEBHN
N#Cc1cc(S(=O)(=O)N2CCO[C@@]3(CCCC[C@@H]3N3CCCC3)C2)ccc1F	ZINC000306135553	569386273	/nfs/dbraw/zinc/38/62/73/569386273.db2.gz	OURIXVKILVSDIA-PMACEKPBSA-N	0	3	407.511	2.495	40	30		HEEBHN