smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cn1cc[nH+]c1Cn1c(C#N)cc(N)c1[NH+](C)C	ZINC000225863508	388848234	/nfs/dbraw/zinc/84/82/34/388848234.db2.gz	OGJRFWKQXFJEQM-UHFFFAOYSA-N	2	2	244.302	0.790	40	30		BCEBLP
C=CCNc1cc(N2CC[NH2+]CC2)nc[nH+]1	ZINC000258846836	345786028	/nfs/dbraw/zinc/78/60/28/345786028.db2.gz	BCXNWMOMSWUCKG-UHFFFAOYSA-N	2	2	219.292	0.484	40	30		BCEBLP
C[C@@H](C(=NNC(N)=[NH2+])c1ccccc1)[NH+](C)C	ZINC000006485437	491085808	/nfs/dbraw/zinc/08/58/08/491085808.db2.gz	YMTKGUAJBBQIJX-PPHKCDOESA-N	2	2	233.319	0.824	40	30		BCEBLP
[NH3+]Cc1ncc(C#CCn2cc[nH+]c2)cn1	ZINC000585144966	343880579	/nfs/dbraw/zinc/88/05/79/343880579.db2.gz	BGYBBIDNKFZIBR-UHFFFAOYSA-N	2	2	213.244	0.184	40	30		BCEBLP
c1cn([C@H]2CCC[N@@H+](C[C@@H]3CO3)C2)c[nH+]1	ZINC000096510520	385249999	/nfs/dbraw/zinc/24/99/99/385249999.db2.gz	RATGRHCNHVZZBP-WDEREUQCSA-N	2	2	207.277	0.919	40	30		BCEBLP
c1cn([C@H]2CCC[N@H+](C[C@@H]3CO3)C2)c[nH+]1	ZINC000096510520	385250006	/nfs/dbraw/zinc/25/00/06/385250006.db2.gz	RATGRHCNHVZZBP-WDEREUQCSA-N	2	2	207.277	0.919	40	30		BCEBLP
C(#CC1CC[NH2+]CC1)C[NH+]1CCOCC1	ZINC000401115000	527465166	/nfs/dbraw/zinc/46/51/66/527465166.db2.gz	HUPHKMKDQBAKEB-UHFFFAOYSA-N	2	2	208.305	0.322	40	30		BCEBLP
[NH3+]Cc1ccnc(C#CCn2cc[nH+]c2)c1	ZINC000585145499	537971001	/nfs/dbraw/zinc/97/10/01/537971001.db2.gz	YBQBECFLCFZKCC-UHFFFAOYSA-N	2	2	212.256	0.789	40	30		BCEBLP
[NH3+]Cc1ccc(C#CCn2cc[nH+]c2)nc1	ZINC000585145462	343881143	/nfs/dbraw/zinc/88/11/43/343881143.db2.gz	WBUKESFPCCRWGA-UHFFFAOYSA-N	2	2	212.256	0.789	40	30		BCEBLP
c1cn([C@@H]2CCC[N@@H+](C[C@@H]3CO3)C2)c[nH+]1	ZINC000096510519	385248697	/nfs/dbraw/zinc/24/86/97/385248697.db2.gz	RATGRHCNHVZZBP-GHMZBOCLSA-N	2	2	207.277	0.919	40	30		BCEBLP
c1cn([C@@H]2CCC[N@H+](C[C@@H]3CO3)C2)c[nH+]1	ZINC000096510519	385248702	/nfs/dbraw/zinc/24/87/02/385248702.db2.gz	RATGRHCNHVZZBP-GHMZBOCLSA-N	2	2	207.277	0.919	40	30		BCEBLP
CN(C)c1ccc(C=[NH+]NC(N)=[NH2+])cc1	ZINC000031342769	343217361	/nfs/dbraw/zinc/21/73/61/343217361.db2.gz	KGSVTIOPRMVDLA-QPEQYQDCSA-N	2	2	205.265	0.570	40	30		BCEBLP
[NH3+]Cc1cncc(C#CCn2cc[nH+]c2)c1	ZINC000585145226	344179924	/nfs/dbraw/zinc/17/99/24/344179924.db2.gz	IOFUFEVEEQVWAL-UHFFFAOYSA-N	2	2	212.256	0.789	40	30		BCEBLP
C=CC[NH+](CC=C)C[C@H](O)C[NH2+]C1CC1	ZINC000064875564	259523233	/nfs/dbraw/zinc/52/32/33/259523233.db2.gz	ITPHJGXBYUETEH-GFCCVEGCSA-N	2	2	210.321	0.773	40	30		BCEBLP
C=CC[NH+]1CCN(C(=O)[C@H]2CCC[NH2+]C2)CC1	ZINC000040490843	343783748	/nfs/dbraw/zinc/78/37/48/343783748.db2.gz	UBJJRSQFXFSCKB-LBPRGKRZSA-N	2	2	237.347	0.316	40	30		BCEBLP
[NH3+]Cc1cccc(C#CCn2cc[nH+]c2)n1	ZINC000585145266	344180466	/nfs/dbraw/zinc/18/04/66/344180466.db2.gz	KAJRYQXCEMMENV-UHFFFAOYSA-N	2	2	212.256	0.789	40	30		BCEBLP
C=CC[NH+](CC=C)C[C@@H](O)C[NH2+]C1CC1	ZINC000064875566	388671884	/nfs/dbraw/zinc/67/18/84/388671884.db2.gz	ITPHJGXBYUETEH-LBPRGKRZSA-N	2	2	210.321	0.773	40	30		BCEBLP
C=CC[NH+]1CCN(C(=O)[C@H]2CCCC[NH2+]2)CC1	ZINC000040490845	343783755	/nfs/dbraw/zinc/78/37/55/343783755.db2.gz	VYSZRPNGNJTMHX-GFCCVEGCSA-N	2	2	237.347	0.459	40	30		BCEBLP
c1cn([C@@H]2CCC[N@@H+](C[C@H]3CO3)C2)c[nH+]1	ZINC000110751694	369974347	/nfs/dbraw/zinc/97/43/47/369974347.db2.gz	RATGRHCNHVZZBP-MNOVXSKESA-N	2	2	207.277	0.919	40	30		BCEBLP
c1cn([C@@H]2CCC[N@H+](C[C@H]3CO3)C2)c[nH+]1	ZINC000110751694	369974351	/nfs/dbraw/zinc/97/43/51/369974351.db2.gz	RATGRHCNHVZZBP-MNOVXSKESA-N	2	2	207.277	0.919	40	30		BCEBLP
N=C(C[NH3+])NC(=[NH2+])Nc1cc(F)ccc1F	ZINC000064220255	385248798	/nfs/dbraw/zinc/24/87/98/385248798.db2.gz	HADBWNZFFBKHGW-UHFFFAOYSA-N	2	2	227.218	0.627	40	30		BCEBLP
C=CC[NH+]1CCN(C(=O)[C@@H]2CCC[NH2+]C2)CC1	ZINC000040490842	343784054	/nfs/dbraw/zinc/78/40/54/343784054.db2.gz	UBJJRSQFXFSCKB-GFCCVEGCSA-N	2	2	237.347	0.316	40	30		BCEBLP
c1cn([C@H]2CCC[N@@H+](C[C@H]3CO3)C2)c[nH+]1	ZINC000216547372	386024393	/nfs/dbraw/zinc/02/43/93/386024393.db2.gz	RATGRHCNHVZZBP-QWRGUYRKSA-N	2	2	207.277	0.919	40	30		BCEBLP
c1cn([C@H]2CCC[N@H+](C[C@H]3CO3)C2)c[nH+]1	ZINC000216547372	386024402	/nfs/dbraw/zinc/02/44/02/386024402.db2.gz	RATGRHCNHVZZBP-QWRGUYRKSA-N	2	2	207.277	0.919	40	30		BCEBLP
C=CC[NH+]1CCN(C(=O)[C@@H]2CCCC[NH2+]2)CC1	ZINC000040490844	352597289	/nfs/dbraw/zinc/59/72/89/352597289.db2.gz	VYSZRPNGNJTMHX-LBPRGKRZSA-N	2	2	237.347	0.459	40	30		BCEBLP
C=[NH+]CCCN1CC[NH+](CCC[NH+]=C)CC1	ZINC000019365204	384516381	/nfs/dbraw/zinc/51/63/81/384516381.db2.gz	OCDYCVPIRHVRJX-UHFFFAOYSA-N	3	2	224.352	0.785	40	30		BCEBLP