smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCN1C[C@H]2CN(C(=O)c3ccc[nH]3)CCN2C[C@@H](C(=O)[O-])C1	ZINC000096064140	436508354	/nfs/dbraw/zinc/50/83/54/436508354.db2.gz	NLEKIOKHMUYMHB-KBPBESRZSA-N	-1	3	332.404	0.344	40	30		ECEBHM
CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c(/C(N)=N/[O-])c1N	ZINC000005672698	210513692	/nfs/dbraw/zinc/51/36/92/210513692.db2.gz	MRJLGWBTIXZNDN-UHFFFAOYSA-N	-1	3	347.331	0.095	40	30		ECEBHM
N=C(N/N=C/c1ccc(O)cc1[O-])c1nc2ccccc2[n+]([O-])c1N	ZINC000035183062	213013617	/nfs/dbraw/zinc/01/36/17/213013617.db2.gz	WWDMPSJWHUDFLV-UFWORHAWSA-N	-1	3	338.327	0.811	40	30		ECEBHM
CCOC(=O)C([N+]#N)=C([O-])[N-]c1nn2nnnc2c2ccccc21	ZINC000005835475	435995170	/nfs/dbraw/zinc/99/51/70/435995170.db2.gz	ATZISFOTIRQALD-UHFFFAOYSA-N	-1	3	326.276	0.494	40	30		ECEBHM
CC(=O)OCC1=C(COC(C)=O)C(=O)c2c(O)ccc([O-])c2C1=O	ZINC000005664344	435991899	/nfs/dbraw/zinc/99/18/99/435991899.db2.gz	YJXJGPBESUIAMQ-UHFFFAOYSA-N	-1	3	334.280	0.900	40	30		ECEBHM
C=CCN1C[C@@H]2CN(Cc3cnn(C)c3)CCN2C[C@H](C(=O)[O-])C1	ZINC000096100482	436512588	/nfs/dbraw/zinc/51/25/88/436512588.db2.gz	KFSWPMUZUDMSBP-HZPDHXFCSA-N	-1	3	333.436	0.109	40	30		ECEBHM
O=c1[nH]cnc2nc(NN=Cc3cc4c(cc3[N+](=O)[O-])OCO4)[n-]c21	ZINC000035188442	213013577	/nfs/dbraw/zinc/01/35/77/213013577.db2.gz	CCKFRIHBVFELRP-XFQLMFQHSA-N	-1	3	343.259	0.729	40	30		ECEBHM
O=c1[nH]cnc2[n-]c(NN=Cc3cc4c(cc3[N+](=O)[O-])OCO4)nc21	ZINC000035188442	213013580	/nfs/dbraw/zinc/01/35/80/213013580.db2.gz	CCKFRIHBVFELRP-XFQLMFQHSA-N	-1	3	343.259	0.729	40	30		ECEBHM
C=CCN1C[C@@H]2CN(Cc3cnn(C)c3)CCN2C[C@@H](C(=O)[O-])C1	ZINC000306131479	437168487	/nfs/dbraw/zinc/16/84/87/437168487.db2.gz	KFSWPMUZUDMSBP-JKSUJKDBSA-N	-1	3	333.436	0.109	40	30		ECEBHM
COc1cc(CN=Nc2nncn2N)cc(Br)c1[O-]	ZINC000408720429	438583412	/nfs/dbraw/zinc/58/34/12/438583412.db2.gz	OMOFGHQCDPLISU-YIXHJXPBSA-N	-1	3	327.142	0.915	40	30		ECEBHM
C/C(=N/[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc[n+]([O-])n1	ZINC000005892520	545655124	/nfs/dbraw/zinc/65/51/24/545655124.db2.gz	YYCPWJDTMANMDX-LCYFTJDESA-N	-1	3	337.317	0.326	40	30		ECEBHM
C=CCN1C[C@H]2CN(Cc3cnn(C)c3)CCN2C[C@H](C(=O)[O-])C1	ZINC000107845527	436614829	/nfs/dbraw/zinc/61/48/29/436614829.db2.gz	KFSWPMUZUDMSBP-CVEARBPZSA-N	-1	3	333.436	0.109	40	30		ECEBHM
O=c1[nH]cnc2nc(NN=Cc3cc4c(cc3[N+](=O)[O-])OCO4)[n-]c21	ZINC000016383145	436090498	/nfs/dbraw/zinc/09/04/98/436090498.db2.gz	CCKFRIHBVFELRP-UHFFFAOYSA-N	-1	3	343.259	0.729	40	30		ECEBHM
O=c1[nH]cnc2[n-]c(NN=Cc3cc4c(cc3[N+](=O)[O-])OCO4)nc21	ZINC000016383145	436090500	/nfs/dbraw/zinc/09/05/00/436090500.db2.gz	CCKFRIHBVFELRP-UHFFFAOYSA-N	-1	3	343.259	0.729	40	30		ECEBHM
C=CCN1C[C@H]2CN(C(=O)c3ccc[nH]3)CCN2C[C@H](C(=O)[O-])C1	ZINC000096064141	436508554	/nfs/dbraw/zinc/50/85/54/436508554.db2.gz	NLEKIOKHMUYMHB-KGLIPLIRSA-N	-1	3	332.404	0.344	40	30		ECEBHM
C/C(=N\N=C\c1ccc(O)cc1[O-])c1nnn(-c2nonc2N)c1C	ZINC000008442585	436029319	/nfs/dbraw/zinc/02/93/19/436029319.db2.gz	IMBPHUZPTADYRP-KGMKFKQSSA-N	-1	3	342.319	0.795	40	30		ECEBHM
COc1cccc(C[C@@H]2C(=O)[N-]/C(=N\C(C)=O)N2C)c1OC(C)=O	ZINC000005602237	435992338	/nfs/dbraw/zinc/99/23/38/435992338.db2.gz	CFGQXVNKVHFFIC-GFCCVEGCSA-N	-1	3	333.344	0.496	40	30		ECEBHM
COc1cccc(C[C@H]2C(=O)[N-]/C(=N\C(C)=O)N2C)c1OC(C)=O	ZINC000005851660	435994409	/nfs/dbraw/zinc/99/44/09/435994409.db2.gz	CFGQXVNKVHFFIC-LBPRGKRZSA-N	-1	3	333.344	0.496	40	30		ECEBHM
C=CCN1C[C@@H]2CN(C(=O)c3ccc[nH]3)CCN2C[C@H](C(=O)[O-])C1	ZINC000107768829	436614138	/nfs/dbraw/zinc/61/41/38/436614138.db2.gz	NLEKIOKHMUYMHB-ZIAGYGMSSA-N	-1	3	332.404	0.344	40	30		ECEBHM
C=CCN1C[C@@H]2CN(C(=O)c3ccc[nH]3)CCN2C[C@@H](C(=O)[O-])C1	ZINC000248164441	436800336	/nfs/dbraw/zinc/80/03/36/436800336.db2.gz	NLEKIOKHMUYMHB-UONOGXRCSA-N	-1	3	332.404	0.344	40	30		ECEBHM
C/C(=N\[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc[n+]([O-])n1	ZINC000016957280	545657992	/nfs/dbraw/zinc/65/79/92/545657992.db2.gz	YYCPWJDTMANMDX-UKTHLTGXSA-N	-1	3	337.317	0.326	40	30		ECEBHM
CCOC(=O)/C(=C/n1c(=O)[nH]c(=O)[n-]c1=S)C(=O)c1ccccc1	ZINC000008665182	436031990	/nfs/dbraw/zinc/03/19/90/436031990.db2.gz	BTTAICHOPUAUGD-CSKARUKUSA-N	-1	3	347.352	0.881	40	30		ECEBHM
O=c1[nH]cnc2nc(NN=Cc3cc4c(cc3[N+](=O)[O-])OCO4)[n-]c21	ZINC000016383149	436089712	/nfs/dbraw/zinc/08/97/12/436089712.db2.gz	CCKFRIHBVFELRP-HQYXKAPLSA-N	-1	3	343.259	0.729	40	30		ECEBHM
O=c1[nH]cnc2[n-]c(NN=Cc3cc4c(cc3[N+](=O)[O-])OCO4)nc21	ZINC000016383149	436089721	/nfs/dbraw/zinc/08/97/21/436089721.db2.gz	CCKFRIHBVFELRP-HQYXKAPLSA-N	-1	3	343.259	0.729	40	30		ECEBHM
COc1cc(CN=Nc2nnc(C)n2N)cc(Br)c1[O-]	ZINC000408719413	438583225	/nfs/dbraw/zinc/58/32/25/438583225.db2.gz	DJTQRABAZVDRNS-LHHJGKSTSA-N	-1	3	341.169	1.223	40	30		ECEBHM
Cc1nnc(N=NCc2cc(Br)c([O-])cc2O)n1N	ZINC000008375242	436027555	/nfs/dbraw/zinc/02/75/55/436027555.db2.gz	URFGYHBSLRXZBB-YIXHJXPBSA-N	-1	3	327.142	0.920	40	30		ECEBHM
C=CCN1C[C@H]2CN(Cc3cnn(C)c3)CCN2C[C@@H](C(=O)[O-])C1	ZINC000306131478	437167303	/nfs/dbraw/zinc/16/73/03/437167303.db2.gz	KFSWPMUZUDMSBP-HOTGVXAUSA-N	-1	3	333.436	0.109	40	30		ECEBHM