smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOc1cc([O-])c([C@H](C)[NH3+])c(OCC)c1	ZINC000026896472	359591017	/nfs/dbraw/zinc/59/10/17/359591017.db2.gz	DGANSTMBCATEBE-QMMMGPOBSA-N	0	3	225.288	2.209	40	10		BECBHN
C/N=N/C(=O)Nc1ccc(CN(C)C)cc1	ZINC000005029962	384095839	/nfs/dbraw/zinc/09/58/39/384095839.db2.gz	DOWHWOHINLTFHX-WYMLVPIESA-N	0	3	220.276	2.362	40	10		BECBHN
CN(C)c1ccc([C@H]2CSCCN2)cc1	ZINC000306145806	385993679	/nfs/dbraw/zinc/99/36/79/385993679.db2.gz	QWUMVXSZNYERIQ-GFCCVEGCSA-N	0	3	222.357	2.130	40	10		BECBHN
CCC(C)(C)c1ccc([O-])c(C[NH2+]CCO)c1	ZINC000001706334	168305027	/nfs/dbraw/zinc/30/50/27/168305027.db2.gz	DCTCEWBSPBIBBC-UHFFFAOYSA-N	0	3	237.343	2.162	40	10		BECBHN
CCCn1cc(C[NH2+]Cc2ccccc2[O-])cn1	ZINC000227286359	387856699	/nfs/dbraw/zinc/85/66/99/387856699.db2.gz	DKAVIWHCDGAFQY-UHFFFAOYSA-N	0	3	245.326	2.289	40	10		BECBHN
CN(C)c1ccc(CNCc2ccncc2)cc1	ZINC000006871517	342785431	/nfs/dbraw/zinc/78/54/31/342785431.db2.gz	VPGFDDCPWAZXNV-UHFFFAOYSA-N	0	3	241.338	2.437	40	10		BECBHN
NC(=[NH2+])Sc1cc(O)c([O-])c2ccccc12	ZINC000004722807	181193012	/nfs/dbraw/zinc/19/30/12/181193012.db2.gz	HYDKXZNYSGLQFY-UHFFFAOYSA-N	0	3	234.280	2.237	40	10		BECBHN
COc1ccc(-n2c(C)ccc2CN)cc1	ZINC000223749054	175043874	/nfs/dbraw/zinc/04/38/74/175043874.db2.gz	ZFSXIULFDNFARI-UHFFFAOYSA-N	0	3	216.284	2.253	40	10		BECBHN
C[NH+](C)Cc1cc(OC(F)(F)F)ccc1[O-]	ZINC000002540353	357337700	/nfs/dbraw/zinc/33/77/00/357337700.db2.gz	RMMZUQRYXJGXHJ-UHFFFAOYSA-N	0	3	235.205	2.352	40	10		BECBHN
CN(C)c1ccc([C@@H]2CSCCN2)cc1	ZINC000306145807	385994488	/nfs/dbraw/zinc/99/44/88/385994488.db2.gz	QWUMVXSZNYERIQ-LBPRGKRZSA-N	0	3	222.357	2.130	40	10		BECBHN
COc1ccc(N2CCN(C(C)C)CC2)cc1	ZINC000022008046	536692149	/nfs/dbraw/zinc/69/21/49/536692149.db2.gz	VMCCWHRVXHFPSR-UHFFFAOYSA-N	0	3	234.343	2.226	40	10		BECBHN
Oc1ccccc1CNc1ccncc1	ZINC000003162857	183303307	/nfs/dbraw/zinc/30/33/07/183303307.db2.gz	LPBPHAUAGIIPKQ-UHFFFAOYSA-N	0	3	200.241	2.399	40	10		BECBHN
CC(C)(C)N1CCN(c2ccc(N)cc2)CC1	ZINC000011756032	132320441	/nfs/dbraw/zinc/32/04/41/132320441.db2.gz	KHEUKJILBHLJGP-UHFFFAOYSA-N	0	3	233.359	2.189	40	10		BECBHN
CCC[NH2+]Cc1cccc(OCC)c1[O-]	ZINC000019488180	169267489	/nfs/dbraw/zinc/26/74/89/169267489.db2.gz	FJXFOCDFTUIWCS-UHFFFAOYSA-N	0	3	209.289	2.291	40	10		BECBHN
Cc1ccc(CN)n1Cc1ccccc1	ZINC000078405649	384442226	/nfs/dbraw/zinc/44/22/26/384442226.db2.gz	RNINRABGECVUQP-UHFFFAOYSA-N	0	3	200.285	2.304	40	10		BECBHN
C[N+](C)(C)Cc1cc(Cl)ccc1[O-]	ZINC000001679609	383921448	/nfs/dbraw/zinc/92/14/48/383921448.db2.gz	NVXYGDYQEJHQDA-UHFFFAOYSA-O	0	3	200.689	2.252	40	10		BECBHN
CN(C)Cc1cc(Cl)c([O-])c(C[NH+](C)C)c1	ZINC000001671182	383920279	/nfs/dbraw/zinc/92/02/79/383920279.db2.gz	XITXAAZUAPOOOW-UHFFFAOYSA-N	0	3	242.750	2.169	40	10	in-vitro	BECBHN
CCn1cc(C[NH2+]Cc2ccccc2[O-])c(C)n1	ZINC000020352497	172173034	/nfs/dbraw/zinc/17/30/34/172173034.db2.gz	UDNWCMSLAXQKJM-UHFFFAOYSA-N	0	3	245.326	2.207	40	10		BECBHN
CC(C)CN1CCN(c2ccc(N)cc2)CC1	ZINC000011756037	535105210	/nfs/dbraw/zinc/10/52/10/535105210.db2.gz	NHDZQBPHYHPPEE-UHFFFAOYSA-N	0	3	233.359	2.047	40	10		BECBHN
CCOc1cccc(C[NH2+]C(C)C)c1[O-]	ZINC000019880573	342960782	/nfs/dbraw/zinc/96/07/82/342960782.db2.gz	BRXWCYZQTBURED-UHFFFAOYSA-N	0	3	209.289	2.289	40	10		BECBHN
COc1cccc(CNCc2ccco2)c1O	ZINC000000819553	175265626	/nfs/dbraw/zinc/26/56/26/175265626.db2.gz	SJBBMLXSJOSKBD-UHFFFAOYSA-N	0	3	233.267	2.284	40	10		BECBHN
C/N=N\C(=O)Nc1ccc(CN(C)C)cc1	ZINC000016918680	384473017	/nfs/dbraw/zinc/47/30/17/384473017.db2.gz	DOWHWOHINLTFHX-OWBHPGMISA-N	0	3	220.276	2.362	40	10		BECBHN