smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1ccc(Nc2nnc(-c3ccccc3)c(=O)[nH]2)cc1	ZINC000019689886	361547138	/nfs/dbraw/zinc/54/71/38/361547138.db2.gz	BFDMPHOHNVDOIP-UHFFFAOYSA-N	0	2	279.303	2.158	40	10		CECBLN
Nc1ccc(Cc2[nH]c3ccc(C(=O)[O-])cc3[nH+]2)cc1	ZINC000009379609	414747157	/nfs/dbraw/zinc/74/71/57/414747157.db2.gz	LUSMSAJRZGXJCJ-UHFFFAOYSA-N	0	2	267.288	2.434	40	10		CECBLN
O=C1c2ccccc2NS(=O)(=O)c2ccccc21	ZINC000135827847	344383144	/nfs/dbraw/zinc/38/31/44/344383144.db2.gz	QSXVAZSYOKDHJY-UHFFFAOYSA-N	0	2	259.286	2.032	40	10		CECBLN
O=[N+]([O-])c1ccc(O)c(C2=NN[C@@H](c3cccnc3)C2)c1	ZINC000035026067	361804612	/nfs/dbraw/zinc/80/46/12/361804612.db2.gz	ATBGKGJXFHDSQM-GFCCVEGCSA-N	0	2	284.275	2.134	40	10		CECBLN
CC1=NN(c2cccc3ccccc32)C(=O)C1=CNO	ZINC000016160702	361484612	/nfs/dbraw/zinc/48/46/12/361484612.db2.gz	PBEDRRMIFPCVSC-LCYFTJDESA-N	0	2	267.288	2.425	40	10		CECBLN
C[C@@H](NN)c1cc(Cl)cc(Br)c1O	ZINC000199536303	539185174	/nfs/dbraw/zinc/18/51/74/539185174.db2.gz	QLCIINOLNUSCRM-SCSAIBSYSA-N	0	2	265.538	2.332	40	10		CECBLN
C[C@H](NN)c1cc(Cl)cc(Br)c1O	ZINC000199536290	539185191	/nfs/dbraw/zinc/18/51/91/539185191.db2.gz	QLCIINOLNUSCRM-BYPYZUCNSA-N	0	2	265.538	2.332	40	10		CECBLN
O=[N+]([O-])c1ccc(O)c(C2=NN[C@H](c3cccnc3)C2)c1	ZINC000035026066	361803965	/nfs/dbraw/zinc/80/39/65/361803965.db2.gz	ATBGKGJXFHDSQM-LBPRGKRZSA-N	0	2	284.275	2.134	40	10		CECBLN
COC(=O)c1sc(OC)c(Br)c1O	ZINC000039294860	394498915	/nfs/dbraw/zinc/49/89/15/394498915.db2.gz	ZBXVXAACBFBICA-UHFFFAOYSA-N	0	2	267.100	2.011	40	10		CECBLN
O=c1oc2ccc(O)c(O)c2c2ccc([N+](=O)[O-])cc12	ZINC000087493591	363858106	/nfs/dbraw/zinc/85/81/06/363858106.db2.gz	GRFGIIJCSBXOTA-UHFFFAOYSA-N	0	2	273.200	2.266	40	10		CECBLN
CC[N@H+](CCCC(=O)[O-])c1ccc(OC)cc1OC	ZINC000225000214	370284211	/nfs/dbraw/zinc/28/42/11/370284211.db2.gz	SATWBPVZCXVBAL-UHFFFAOYSA-N	0	2	267.325	2.395	40	10		CECBLN
CC[N@@H+](CCCC(=O)[O-])c1ccc(OC)cc1OC	ZINC000225000214	370284217	/nfs/dbraw/zinc/28/42/17/370284217.db2.gz	SATWBPVZCXVBAL-UHFFFAOYSA-N	0	2	267.325	2.395	40	10		CECBLN
CN1C(=O)C(N=Nc2ccc([N+](=O)[O-])cc2)SC1=S	ZINC000008214434	361342179	/nfs/dbraw/zinc/34/21/79/361342179.db2.gz	HHLAJTWCKSBJFA-MDBUJETNSA-N	0	2	296.333	2.495	40	10	in-man	CECBLN
CN1C(=O)C(N=Nc2ccc([N+](=O)[O-])cc2)SC1=S	ZINC000100522667	364547695	/nfs/dbraw/zinc/54/76/95/364547695.db2.gz	HHLAJTWCKSBJFA-RWKJSZNZSA-N	0	2	296.333	2.495	40	10	in-man	CECBLN
CN1C(=O)C(N=Nc2ccc([N+](=O)[O-])cc2)SC1=S	ZINC000100373060	364544103	/nfs/dbraw/zinc/54/41/03/364544103.db2.gz	HHLAJTWCKSBJFA-BVKVCPRXSA-N	0	2	296.333	2.495	40	10	in-man	CECBLN
O=C1c2ccccc2C(=O)c2c(O)cc([N+](=O)[O-])cc21	ZINC000005699235	361335196	/nfs/dbraw/zinc/33/51/96/361335196.db2.gz	KGZXPGUXBNWRFB-UHFFFAOYSA-N	0	2	269.212	2.076	40	10		CECBLN
CN1C(=O)C(N=Nc2ccc([N+](=O)[O-])cc2)SC1=S	ZINC000056897649	362564699	/nfs/dbraw/zinc/56/46/99/362564699.db2.gz	HHLAJTWCKSBJFA-WYNUBKAASA-N	0	2	296.333	2.495	40	10	in-man	CECBLN
CCOc1sc(C(=O)OC)c(O)c1Br	ZINC000096511002	394694181	/nfs/dbraw/zinc/69/41/81/394694181.db2.gz	ULYNRLVFMJGCAI-UHFFFAOYSA-N	0	2	281.127	2.402	40	10		CECBLN
O=[N+]([O-])c1ccc(O)c(C2=NN=C(C(F)(F)F)C2)c1	ZINC000198894384	344526582	/nfs/dbraw/zinc/52/65/82/344526582.db2.gz	OBCPSNHYVRWQBV-UHFFFAOYSA-N	0	2	273.170	2.412	40	10		CECBLN
[NH3+][C@H](CC(=O)[O-])c1cc(Cl)cc(Cl)c1O	ZINC000002586218	361242581	/nfs/dbraw/zinc/24/25/81/361242581.db2.gz	BRFAIKLOYWPAPR-SSDOTTSWSA-N	0	2	250.081	2.174	40	10		CECBLN
[NH3+][C@@H](CC(=O)[O-])c1cc(Cl)cc(Cl)c1O	ZINC000044197369	333207775	/nfs/dbraw/zinc/20/77/75/333207775.db2.gz	BRFAIKLOYWPAPR-ZETCQYMHSA-N	0	2	250.081	2.174	40	10		CECBLN
CN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2O)SC1=S	ZINC000033319503	361776146	/nfs/dbraw/zinc/77/61/46/361776146.db2.gz	DYPMEUSUFWXBDB-YVMONPNESA-N	0	2	296.329	2.131	40	10		CECBLN