smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc2c(c1)[C@@H](O)[C@@H](N)CN2C	ZINC000084772724	398327237	/nfs/dbraw/zinc/32/72/37/398327237.db2.gz	VJESFHFBGDPNDZ-GXSJLCMTSA-N	0	3	208.261	0.506	40	10		BCCBHN
CN(C)/C=C/C=C1C(=O)N(C)C(=O)N(C)C1=O	ZINC000001559004	172351085	/nfs/dbraw/zinc/35/10/85/172351085.db2.gz	JZZVVWMJXKRVLC-FNORWQNLSA-N	0	3	237.259	0.039	40	10		BCCBHN
COc1cc(N)c2c(c1O)CN(C)CC2	ZINC000001719193	342711251	/nfs/dbraw/zinc/71/12/51/342711251.db2.gz	QHVLVXNKFNSWOQ-UHFFFAOYSA-N	0	3	208.261	0.971	40	10		BCCBHN
COc1cccc(Cn2cc(CN)nn2)c1O	ZINC000409424106	350475685	/nfs/dbraw/zinc/47/56/85/350475685.db2.gz	FDNLUIVPMGSWEB-UHFFFAOYSA-N	0	3	234.259	0.499	40	10		BCCBHN
COc1ccc2c(c1)[C@@H](O)[C@H](N)CN2C	ZINC000084772725	398327297	/nfs/dbraw/zinc/32/72/97/398327297.db2.gz	VJESFHFBGDPNDZ-MWLCHTKSSA-N	0	3	208.261	0.506	40	10		BCCBHN
COC(=O)c1ccc(C([O-])=C[N+]#N)cc1	ZINC000004901131	384088656	/nfs/dbraw/zinc/08/86/56/384088656.db2.gz	FGRRUDVXKDGAOV-UHFFFAOYSA-N	0	3	204.185	0.957	40	10		BCCBHN
[O-]c1ccccc1C[NH+](CCO)CCO	ZINC000006095299	183066062	/nfs/dbraw/zinc/06/60/62/183066062.db2.gz	HELHBQQQHPNNME-UHFFFAOYSA-N	0	3	211.261	0.179	40	10		BCCBHN
COc1cccc(CN2CC[C@@H](O)C2)c1O	ZINC000128089194	175260244	/nfs/dbraw/zinc/26/02/44/175260244.db2.gz	WIMFZGQSSRVDGK-SNVBAGLBSA-N	0	3	223.272	0.967	40	10		BCCBHN
COc1cccc(C[N@@H+]2CC[C@@H](O)C2)c1[O-]	ZINC000128089194	175260245	/nfs/dbraw/zinc/26/02/45/175260245.db2.gz	WIMFZGQSSRVDGK-SNVBAGLBSA-N	0	3	223.272	0.967	40	10		BCCBHN
COc1cccc(C[N@H+]2CC[C@@H](O)C2)c1[O-]	ZINC000128089194	175260246	/nfs/dbraw/zinc/26/02/46/175260246.db2.gz	WIMFZGQSSRVDGK-SNVBAGLBSA-N	0	3	223.272	0.967	40	10		BCCBHN
C[N+](C)(C)c1ccc([C@H](N)C(=O)[O-])cc1	ZINC000001675145	383920556	/nfs/dbraw/zinc/92/05/56/383920556.db2.gz	RVZHITLOXPQVLQ-JTQLQIEISA-O	0	3	209.269	0.968	40	10	in-vitro	BCCBHN
COc1cccc(CN2CC[C@H](O)C2)c1O	ZINC000128165809	175260375	/nfs/dbraw/zinc/26/03/75/175260375.db2.gz	WIMFZGQSSRVDGK-JTQLQIEISA-N	0	3	223.272	0.967	40	10		BCCBHN
COc1cccc(C[N@@H+]2CC[C@H](O)C2)c1[O-]	ZINC000128165809	175260377	/nfs/dbraw/zinc/26/03/77/175260377.db2.gz	WIMFZGQSSRVDGK-JTQLQIEISA-N	0	3	223.272	0.967	40	10		BCCBHN
COc1cccc(C[N@H+]2CC[C@H](O)C2)c1[O-]	ZINC000128165809	175260379	/nfs/dbraw/zinc/26/03/79/175260379.db2.gz	WIMFZGQSSRVDGK-JTQLQIEISA-N	0	3	223.272	0.967	40	10		BCCBHN
C[C@@H](NN)c1ccc(N2CCNCC2)cc1	ZINC000199536769	525568780	/nfs/dbraw/zinc/56/87/80/525568780.db2.gz	BCHFJRDLOVBGEH-SNVBAGLBSA-N	0	3	220.320	0.621	40	10		BCCBHN
COc1ccc2c(c1)[C@H](O)[C@H](N)CN2C	ZINC000225597694	388839571	/nfs/dbraw/zinc/83/95/71/388839571.db2.gz	VJESFHFBGDPNDZ-KOLCDFICSA-N	0	3	208.261	0.506	40	10		BCCBHN
C[C@H](NN)c1ccc(N2CCNCC2)cc1	ZINC000199536756	525498161	/nfs/dbraw/zinc/49/81/61/525498161.db2.gz	BCHFJRDLOVBGEH-JTQLQIEISA-N	0	3	220.320	0.621	40	10		BCCBHN
CN(C)/C=C\C=C1C(=O)N(C)C(=O)N(C)C1=O	ZINC000031749302	172350573	/nfs/dbraw/zinc/35/05/73/172350573.db2.gz	JZZVVWMJXKRVLC-ALCCZGGFSA-N	0	3	237.259	0.039	40	10		BCCBHN
NCCSC1(O)C(=O)c2ccccc2C1=O	ZINC000001723908	384450640	/nfs/dbraw/zinc/45/06/40/384450640.db2.gz	IYZIHMNJNRNQDQ-UHFFFAOYSA-N	0	3	237.280	0.446	40	10		BCCBHN
CN(C)C(=O)[C@@H](N)Cc1ccc(O)c(O)c1	ZINC000040458720	172384120	/nfs/dbraw/zinc/38/41/20/172384120.db2.gz	KUGMLFZNHKKYFY-QMMMGPOBSA-N	0	3	224.260	0.056	40	10		BCCBHN
C[N+](C)(C)c1ccc([C@@H](N)C(=O)[O-])cc1	ZINC000006519663	384155787	/nfs/dbraw/zinc/15/57/87/384155787.db2.gz	RVZHITLOXPQVLQ-SNVBAGLBSA-O	0	3	209.269	0.968	40	10	in-vitro	BCCBHN
COc1ccc2c(c1)[C@H](O)[C@@H](N)CN2C	ZINC000225597661	388839706	/nfs/dbraw/zinc/83/97/06/388839706.db2.gz	VJESFHFBGDPNDZ-ONGXEEELSA-N	0	3	208.261	0.506	40	10		BCCBHN
c1cc(N2CCNCC2)cc2c1OCO2	ZINC000002581997	132315146	/nfs/dbraw/zinc/31/51/46/132315146.db2.gz	QNCWKECHSBDMPF-UHFFFAOYSA-N	0	3	206.245	0.825	40	10		BCCBHN
Cc1ccc(C2OC(=O)C(=O)C2=O)cc1	ZINC000005567472	342766254	/nfs/dbraw/zinc/76/62/54/342766254.db2.gz	OKEFWSQIRMCREF-SNVBAGLBSA-N	0	3	204.181	0.731	40	10		BCCBHN
Cc1ccc(C2OC(=O)C(=O)C2=O)cc1	ZINC000001588565	383908533	/nfs/dbraw/zinc/90/85/33/383908533.db2.gz	OKEFWSQIRMCREF-JTQLQIEISA-N	0	3	204.181	0.731	40	10		BCCBHN
CCS(=O)(=O)c1ccc(O)nc1O	ZINC000217756707	387551454	/nfs/dbraw/zinc/55/14/54/387551454.db2.gz	AQLHTCGCWLPKSF-UHFFFAOYSA-N	0	3	203.219	0.286	40	10		BCCBHN