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@H]1C[N@@H+](Cc2cc(Br)ccc2O)C[C@H]1N1CCOCC1	ZINC000245689386	548975677	/nfs/dbraw/zinc/97/56/77/548975677.db2.gz	BDBUCASWGVFBKW-SWLSCSKDSA-N	-1	1	355.276	2.307	10	10		FECEMM
CC(C)CN1C(=O)C(=CN[C@H](C)c2ccc(F)c(F)c2)C(=O)[N-]C1=S	ZINC000072680457	670497305	/nfs/dbraw/zinc/49/73/05/670497305.db2.gz	HSTIHVDKEGNIQQ-VPMLRQHESA-N	-1	1	367.421	2.399	10	10		FECEMM
Cc1nc2c(cnn2C)c(N2CCN(Cc3cccc(Cl)c3[O-])CC2)n1	ZINC000180120061	547054143	/nfs/dbraw/zinc/05/41/43/547054143.db2.gz	ABNJIADCSTXHMT-UHFFFAOYSA-N	-1	1	372.860	2.353	10	10		FECEMM
CN(C)c1ccc(Cn2c(=O)c3ccc(C(=O)[O-])cc3[nH]c2=S)cc1	ZINC000100091077	209209267	/nfs/dbraw/zinc/20/92/67/209209267.db2.gz	OJXAXDJWMYECQK-UHFFFAOYSA-N	-1	1	355.419	2.498	10	10		FECEMM
CCc1nc([C@@H]2CN(Cc3cc(Cl)cc([N+](=O)[O-])c3[O-])CCO2)n[nH]1	ZINC000129196104	544096402	/nfs/dbraw/zinc/09/64/02/544096402.db2.gz	AITHSBSXZKRBFG-LBPRGKRZSA-N	-1	1	367.793	2.208	10	10		FECEMM
C[C@@H](NC=C1C(=O)[N-]C(=S)NC1=O)c1ccc(-c2ccccc2)cc1	ZINC000121035493	671940885	/nfs/dbraw/zinc/94/08/85/671940885.db2.gz	SUVYFSBVVRAYMP-GFCCVEGCSA-N	-1	1	351.431	2.419	10	10		FECEMM
CC(C)CN1C(=O)C(=CN[C@H](C)c2ccc(F)c(F)c2)C(=O)[N-]C1=S	ZINC000255216733	672886970	/nfs/dbraw/zinc/88/69/70/672886970.db2.gz	HSTIHVDKEGNIQQ-CEXMDJMXSA-N	-1	1	367.421	2.399	10	10		FECEMM
Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccc(S(N)(=O)=O)cc1	ZINC000102936780	222315112	/nfs/dbraw/zinc/31/51/12/222315112.db2.gz	IUWZDABDTAUMTC-LFIBNONCSA-N	-1	1	356.407	2.053	10	10		FECEMM
CCC(=O)Oc1ccc(C(=O)Nc2cc(=O)n(-c3ccccc3)[n-]2)cc1	ZINC000021024247	211302996	/nfs/dbraw/zinc/30/29/96/211302996.db2.gz	GUTVWXUQLCBMHA-UHFFFAOYSA-N	-1	1	351.362	2.482	10	10		FECEMM
CC(C)CN1C(=O)C(=CN[C@@H](C)c2ccc(F)cc2F)C(=O)[N-]C1=S	ZINC000060865411	670390537	/nfs/dbraw/zinc/39/05/37/670390537.db2.gz	XWFRCMLKPIJHFA-BNDQCTAISA-N	-1	1	367.421	2.399	10	10		FECEMM
CC(C)CN1C(=O)C(=CN[C@H](C)c2ccc(F)cc2F)C(=O)[N-]C1=S	ZINC000121037520	671941243	/nfs/dbraw/zinc/94/12/43/671941243.db2.gz	XWFRCMLKPIJHFA-QVASGMJFSA-N	-1	1	367.421	2.399	10	10		FECEMM
C[C@@H]1C[N@@H+](Cc2cc(Br)ccc2O)C[C@H]1N1CCOCC1	ZINC000245689381	548975369	/nfs/dbraw/zinc/97/53/69/548975369.db2.gz	BDBUCASWGVFBKW-IUODEOHRSA-N	-1	1	355.276	2.307	10	10		FECEMM
CCc1nc([C@H]2CN(Cc3cc(Cl)cc([N+](=O)[O-])c3[O-])CCO2)n[nH]1	ZINC000129196333	544096427	/nfs/dbraw/zinc/09/64/27/544096427.db2.gz	AITHSBSXZKRBFG-GFCCVEGCSA-N	-1	1	367.793	2.208	10	10		FECEMM
CC(C)CN1C(=O)C(=CN[C@@H](C)c2ccc(F)cc2F)C(=O)[N-]C1=S	ZINC000255437753	672890887	/nfs/dbraw/zinc/89/08/87/672890887.db2.gz	XWFRCMLKPIJHFA-JLATVTFTSA-N	-1	1	367.421	2.399	10	10		FECEMM
COc1cc(/C=C2\C(=O)[N-]N(c3ccc(C)cc3)C2=O)cc([N+](=O)[O-])c1O	ZINC000036108074	205005148	/nfs/dbraw/zinc/00/51/48/205005148.db2.gz	LSPXELCXNCFDKU-NTUHNPAUSA-N	-1	1	369.333	2.079	10	10		FECEMM
CC[C@@H]1CN(Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])CC[N@H+]1C[C@@H](C)O	ZINC000120705464	671933206	/nfs/dbraw/zinc/93/32/06/671933206.db2.gz	VCWIZOIQUVYJIY-BXUZGUMPSA-N	-1	1	357.838	2.231	10	10		FECEMM
CC(C)CN1C(=O)C(=CN[C@@H](C)c2ccc(F)c(F)c2)C(=O)[N-]C1=S	ZINC000255216740	672886745	/nfs/dbraw/zinc/88/67/45/672886745.db2.gz	HSTIHVDKEGNIQQ-QVIVLVACSA-N	-1	1	367.421	2.399	10	10		FECEMM
Cc1nc([C@@H]2CN(Cc3cccc(Br)c3[O-])CCO2)n[nH]1	ZINC000180112825	672408960	/nfs/dbraw/zinc/40/89/60/672408960.db2.gz	DIQFULAWYGBJIO-LBPRGKRZSA-N	-1	1	353.220	2.155	10	10		FECEMM
C[C@H](NC=C1C(=O)[N-]C(=S)NC1=O)c1ccc(-c2ccccc2)cc1	ZINC000121035359	671940932	/nfs/dbraw/zinc/94/09/32/671940932.db2.gz	SUVYFSBVVRAYMP-LBPRGKRZSA-N	-1	1	351.431	2.419	10	10		FECEMM
CC(=O)c1cc(Cl)cc(CN2CCO[C@@H](c3nnc(C)[nH]3)C2)c1[O-]	ZINC000177349977	546599444	/nfs/dbraw/zinc/59/94/44/546599444.db2.gz	UCBYDDPYVKUMKP-CQSZACIVSA-N	-1	1	350.806	2.248	10	10		FECEMM
CCCCCCN1C(=O)NC(=O)/C(=C\c2ccccc2OCC(=O)[O-])C1=O	ZINC000002288616	210388236	/nfs/dbraw/zinc/38/82/36/210388236.db2.gz	PACWITHATJNNSY-SDNWHVSQSA-N	-1	1	374.393	2.192	10	10		FECEMM
CC[C@H]1CN(Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])CC[N@H+]1C[C@@H](C)O	ZINC000120705627	671932919	/nfs/dbraw/zinc/93/29/19/671932919.db2.gz	VCWIZOIQUVYJIY-RISCZKNCSA-N	-1	1	357.838	2.231	10	10		FECEMM
Cc1nc([C@H]2CN(Cc3cccc(Br)c3[O-])CCO2)n[nH]1	ZINC000180112840	672408981	/nfs/dbraw/zinc/40/89/81/672408981.db2.gz	DIQFULAWYGBJIO-GFCCVEGCSA-N	-1	1	353.220	2.155	10	10		FECEMM
COc1ccc(CC(=O)Nc2cc(=O)n(-c3ccccc3)[n-]2)cc1OC	ZINC000021024240	211303641	/nfs/dbraw/zinc/30/36/41/211303641.db2.gz	WGIUFZLDACJSGD-UHFFFAOYSA-N	-1	1	353.378	2.113	10	10		FECEMM
CC(=O)c1cc(Cl)cc(CN2CCO[C@H](c3nnc(C)[nH]3)C2)c1[O-]	ZINC000177349962	546599438	/nfs/dbraw/zinc/59/94/38/546599438.db2.gz	UCBYDDPYVKUMKP-AWEZNQCLSA-N	-1	1	350.806	2.248	10	10		FECEMM
COc1ccc(O[C@@H](C)C(=O)Nc2cc(=O)n(-c3ccccc3)[n-]2)cc1	ZINC000021024970	220349650	/nfs/dbraw/zinc/34/96/50/220349650.db2.gz	RKONBYHBRYUTQA-ZDUSSCGKSA-N	-1	1	353.378	2.329	10	10		FECEMM
CC(C)CN1C(=O)C(=CN[C@H](C)c2ccc(F)cc2F)C(=O)[N-]C1=S	ZINC000255437754	672890930	/nfs/dbraw/zinc/89/09/30/672890930.db2.gz	XWFRCMLKPIJHFA-SRMXYGTFSA-N	-1	1	367.421	2.399	10	10		FECEMM
CC(C)CN1C(=O)C(=CN[C@@H](C)c2ccc(F)c(F)c2)C(=O)[N-]C1=S	ZINC000072680456	670497320	/nfs/dbraw/zinc/49/73/20/670497320.db2.gz	HSTIHVDKEGNIQQ-BZPKPHBRSA-N	-1	1	367.421	2.399	10	10		FECEMM
CC(=O)c1cc(CN2CCOCC2)c([O-])c(CN2CCS[C@@H](C)C2)c1	ZINC000171604822	672333709	/nfs/dbraw/zinc/33/37/09/672333709.db2.gz	BTLOEVWKOQROMO-AWEZNQCLSA-N	-1	1	364.511	2.364	10	10		FECEMM