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)C[C@@H](O)COc1ccc(N)cc1	ZINC000036670086	383907803	/nfs/dbraw/zinc/90/78/03/383907803.db2.gz	BOYVZXJHUROLHZ-SNVBAGLBSA-N	0	3	210.277	0.570	50	10		BCCAHN
CN[C@@H](Cc1ccc(O)c(O)c1)C(=O)N(C)C	ZINC000044138436	384315977	/nfs/dbraw/zinc/31/59/77/384315977.db2.gz	IAJKURMPCPRMHC-VIFPVBQESA-N	0	3	238.287	0.317	50	10		BCCAHN
OCCNCc1ccc(N2CCOCC2)cc1	ZINC000020305890	132250760	/nfs/dbraw/zinc/25/07/60/132250760.db2.gz	IHOVQNSRUFMUNF-UHFFFAOYSA-N	0	3	236.315	0.605	50	10		BCCAHN
CN(C)CCNC(=O)Cc1ccc(N)cc1	ZINC000020185639	172458170	/nfs/dbraw/zinc/45/81/70/172458170.db2.gz	FVHWBMZISVEMJQ-UHFFFAOYSA-N	0	3	221.304	0.489	50	10		BCCAHN
N=C(N)NC1=NC(=O)C(=Cc2ccco2)S1	ZINC000001395052	181189035	/nfs/dbraw/zinc/18/90/35/181189035.db2.gz	QUCRTDIAQBTBJE-XQRVVYSFSA-N	0	3	236.256	0.733	50	10		BCCAHN
[O-]c1ccc(F)cc1CN1CC[NH2+]CC1	ZINC000071464734	183275824	/nfs/dbraw/zinc/27/58/24/183275824.db2.gz	NSSSZELRKPCQFQ-UHFFFAOYSA-N	0	3	210.252	0.937	50	10		BCCAHN
COc1ccc(NN=C(C(=N)N)C(N)=O)cc1	ZINC000008444209	175049790	/nfs/dbraw/zinc/04/97/90/175049790.db2.gz	AFSSXZJBQUPBPV-WWHLIQMBSA-N	0	3	235.247	0.569	50	10		BCCAHN
CC([O-])=C([N+]#N)C(=O)NCc1ccccc1	ZINC000003882846	322812593	/nfs/dbraw/zinc/81/25/93/322812593.db2.gz	BDTVRTCIVNVCGA-UHFFFAOYSA-N	0	3	217.228	0.563	50	10		BCCAHN
COc1ccc(NN=C(C(=N)N)C(N)=O)cc1	ZINC000008444212	175049908	/nfs/dbraw/zinc/04/99/08/175049908.db2.gz	AFSSXZJBQUPBPV-AWZIEEHFSA-N	0	3	235.247	0.569	50	10		BCCAHN
COc1ccc(N2CCN(C(=O)CN)CC2)cc1	ZINC000007275590	536680094	/nfs/dbraw/zinc/68/00/94/536680094.db2.gz	GAWKBFPKAJYCNB-UHFFFAOYSA-N	0	3	249.314	0.303	50	10		BCCAHN
COc1ccc(N2CCNCC2)cc1O	ZINC000016698100	536704878	/nfs/dbraw/zinc/70/48/78/536704878.db2.gz	JEITXSUTZNDIBO-UHFFFAOYSA-N	0	3	208.261	0.810	50	10		BCCAHN
CN(C)C[C@H](O)COc1ccc(N)cc1	ZINC000036670084	383906855	/nfs/dbraw/zinc/90/68/55/383906855.db2.gz	BOYVZXJHUROLHZ-JTQLQIEISA-N	0	3	210.277	0.570	50	10		BCCAHN
[O-]c1ccccc1C[NH2+]CCN1CCOCC1	ZINC000019954112	183303675	/nfs/dbraw/zinc/30/36/75/183303675.db2.gz	SNDQDHKXXLMWLG-UHFFFAOYSA-N	0	3	236.315	0.814	50	10		BCCAHN
c1cc2c(cc1N1CCNCC1)OCCO2	ZINC000000778751	383880744	/nfs/dbraw/zinc/88/07/44/383880744.db2.gz	FBKOLJGPLNOPEN-UHFFFAOYSA-N	0	3	220.272	0.867	50	10		BCCAHN
CN(C)/C=C/C=C1C(=O)OC(C)(C)OC1=O	ZINC000051514377	172351064	/nfs/dbraw/zinc/35/10/64/172351064.db2.gz	VAWQZGIHUAQWLX-FNORWQNLSA-N	0	3	225.244	0.824	50	10		BCCAHN
OCCN1CCN(Cc2ccccc2O)CC1	ZINC000023281216	183074648	/nfs/dbraw/zinc/07/46/48/183074648.db2.gz	MNOLDPYEKXWJJK-UHFFFAOYSA-N	0	3	236.315	0.502	50	10		BCCAHN
CN(C)c1ccc(CNCCOCCO)cc1	ZINC000006356917	342776875	/nfs/dbraw/zinc/77/68/75/342776875.db2.gz	KRDWUJBCKNRKCZ-UHFFFAOYSA-N	0	3	238.331	0.851	50	10		BCCAHN
CN(C)CCNCc1ccc(O)c(O)c1	ZINC000022141810	397972449	/nfs/dbraw/zinc/97/24/49/397972449.db2.gz	LCBTUDIELATKFG-UHFFFAOYSA-N	0	3	210.277	0.749	50	10		BCCAHN
CN(C)c1ccc(CN(CCO)CCO)cc1	ZINC000000279863	383851074	/nfs/dbraw/zinc/85/10/74/383851074.db2.gz	SHHMXXPNTMGNNQ-UHFFFAOYSA-N	0	3	238.331	0.539	50	10		BCCAHN
COCCNCCOc1ccc(N)cc1	ZINC000041224935	538975045	/nfs/dbraw/zinc/97/50/45/538975045.db2.gz	BWZHKKMQVYOYAY-UHFFFAOYSA-N	0	3	210.277	0.884	50	10		BCCAHN
O=C1CCc2cc(N3CCNCC3)ccc2N1	ZINC000026892284	132333709	/nfs/dbraw/zinc/33/37/09/132333709.db2.gz	FSQOWYCPSKDQHL-UHFFFAOYSA-N	0	3	231.299	0.981	50	10		BCCAHN