smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C/C(=C1/C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F)N1CCC(C(N)=O)(N2CCCCC2)CC1	ZINC000002801178	552194650	/nfs/dbraw/zinc/19/46/50/552194650.db2.gz	OMYUGTVHKVJDCI-SDXDJHTJSA-N	0	3	520.581	3.641	50	10		KHCAHN
CCN(c1ccccc1)S(=O)(=O)c1cc(NC(=O)CNCCc2ccc(O)c(O)c2)ccc1Cl	ZINC000012624756	553404880	/nfs/dbraw/zinc/40/48/80/553404880.db2.gz	USAFHRUKKGSXBV-UHFFFAOYSA-N	0	3	504.008	3.737	50	10		KHCAHN
CCOc1cccc(C[N@H+]2CC[C@@H](N3CCN(c4ccccc4OC)CC3)[C@@H](CCC(=O)OC)C2)c1[O-]	ZINC000014993943	553524432	/nfs/dbraw/zinc/52/44/32/553524432.db2.gz	UATNLWVFQWOLNF-LADGPHEKSA-N	0	3	511.663	3.765	50	10		KHCAHN
CCOc1cccc(C[N@@H+]2CC[C@@H](N3CCN(c4ccccc4OC)CC3)[C@@H](CCC(=O)OC)C2)c1[O-]	ZINC000014993943	553524429	/nfs/dbraw/zinc/52/44/29/553524429.db2.gz	UATNLWVFQWOLNF-LADGPHEKSA-N	0	3	511.663	3.765	50	10		KHCAHN
CCc1cc(N2CCN(c3ccc(OC)cc3)CC2)nc(SCc2ccc(C(=O)NCCN(C)C)o2)n1	ZINC000036028532	554141937	/nfs/dbraw/zinc/14/19/37/554141937.db2.gz	MRURWEADIGFMRM-UHFFFAOYSA-N	0	3	524.691	3.551	50	10		KHCAHN
COc1ccc(N2CCN(c3cc(C)nc(SCc4cccc(C(=O)NCCN(C)C)c4)n3)CC2)cc1	ZINC000036053865	554158670	/nfs/dbraw/zinc/15/86/70/554158670.db2.gz	XDMBTJGTABADQI-UHFFFAOYSA-N	0	3	520.703	3.704	50	10		KHCAHN
C[C@@H](CNCc1cc(I)cc(I)c1[O-])C[NH+]1CCCCC1	ZINC000048277668	554321510	/nfs/dbraw/zinc/32/15/10/554321510.db2.gz	OSZGTJWGSVUBPT-LBPRGKRZSA-N	0	3	514.189	3.813	50	10		KHCAHN
C[C@@H](C[NH2+]Cc1cc(I)cc(I)c1[O-])CN1CCCCC1	ZINC000048277668	554321508	/nfs/dbraw/zinc/32/15/08/554321508.db2.gz	OSZGTJWGSVUBPT-LBPRGKRZSA-N	0	3	514.189	3.813	50	10		KHCAHN
C[C@H](CNCc1cc(I)cc(I)c1[O-])C[NH+]1CCCCC1	ZINC000048277671	554321448	/nfs/dbraw/zinc/32/14/48/554321448.db2.gz	OSZGTJWGSVUBPT-GFCCVEGCSA-N	0	3	514.189	3.813	50	10		KHCAHN
C[C@H](C[NH2+]Cc1cc(I)cc(I)c1[O-])CN1CCCCC1	ZINC000048277671	554321444	/nfs/dbraw/zinc/32/14/44/554321444.db2.gz	OSZGTJWGSVUBPT-GFCCVEGCSA-N	0	3	514.189	3.813	50	10		KHCAHN
[O-]c1c(I)cc(I)cc1CNCCC[NH+]1CCCCC1	ZINC000048277674	554321366	/nfs/dbraw/zinc/32/13/66/554321366.db2.gz	VBDXQNORQSTNKZ-UHFFFAOYSA-N	0	3	500.162	3.567	50	10		KHCAHN
CC(C)[NH+](CCNCc1cc(I)cc(I)c1[O-])C(C)C	ZINC000048277688	554321498	/nfs/dbraw/zinc/32/14/98/554321498.db2.gz	MXSBPMQGFYFCIJ-UHFFFAOYSA-N	0	3	502.178	3.810	50	10		KHCAHN
Cc1cc(CN2CCN(c3c4nc(-c5ccc(N6CCN(C)CC6)cc5)[nH]c4ncc3Br)CC2)no1	ZINC000058661275	554365307	/nfs/dbraw/zinc/36/53/07/554365307.db2.gz	GFLQCBTXTRCREJ-UHFFFAOYSA-N	0	3	551.493	3.758	50	10	in-vitro	KHCAHN