smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)Cn1cc([N+](=O)[O-])cn1	ZINC000020294316	568597461	/nfs/dbraw/zinc/59/74/61/568597461.db2.gz	FRAICORXVYSVEC-UHFFFAOYSA-N	0	0	423.260	3.598	10	5		HHBERN
O=C(CSc1n[nH]c(-c2ccccc2)n1)Nc1nc2cc([N+](=O)[O-])ccc2s1	ZINC000020530144	568625786	/nfs/dbraw/zinc/62/57/86/568625786.db2.gz	MSMAKCHHVKOUCB-UHFFFAOYSA-N	0	0	412.456	3.720	10	5		HHBERN
Cn1cc(C(N)=O)c([C@H]2CCCN(c3ccc([N+](=O)[O-])c(-c4ccccc4)n3)C2)n1	ZINC000328607909	569419328	/nfs/dbraw/zinc/41/93/28/569419328.db2.gz	XJCSVQQYTRUJKC-HNNXBMFYSA-N	0	0	406.446	3.658	10	5		HHBERN
CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)Nc1cc(Br)ccc1[N+](=O)[O-]	ZINC000583653022	560778848	/nfs/dbraw/zinc/77/88/48/560778848.db2.gz	VMPGVBAJBQWAPV-CYBMUJFWSA-N	0	0	414.256	3.695	10	5		HHBERN
Cc1ccc(Cl)cc1NC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000005942664	568831372	/nfs/dbraw/zinc/83/13/72/568831372.db2.gz	ZOZFKVPLYCSNKU-QGZVFWFLSA-N	0	0	400.822	3.823	10	5		HHBERN
Cc1c(Cl)cccc1NC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000005921537	568829708	/nfs/dbraw/zinc/82/97/08/568829708.db2.gz	ILOAKLNVYFFSED-QGZVFWFLSA-N	0	0	400.822	3.823	10	5		HHBERN
Cc1nn(CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)c(C)c1[N+](=O)[O-]	ZINC000003038325	568845932	/nfs/dbraw/zinc/84/59/32/568845932.db2.gz	QSJZEISXGXWXSA-UHFFFAOYSA-N	0	0	412.833	3.931	10	5		HHBERN
O=C1CS[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)N1c1ccc(Br)cc1	ZINC000002485273	568460037	/nfs/dbraw/zinc/46/00/37/568460037.db2.gz	DHRGHUPVNYTISW-MRXNPFEDSA-N	0	0	423.244	3.865	10	5		HHBERN
O=C1CS[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)N1c1ccc(Br)cc1	ZINC000002485275	568460149	/nfs/dbraw/zinc/46/01/49/568460149.db2.gz	DHRGHUPVNYTISW-INIZCTEOSA-N	0	0	423.244	3.865	10	5		HHBERN
CC1CCN([C@H](C(=O)NC2CCCCC2)c2cc3c(cc2[N+](=O)[O-])OCO3)CC1	ZINC000035318107	569031415	/nfs/dbraw/zinc/03/14/15/569031415.db2.gz	MECBVDFKVYGXEC-FQEVSTJZSA-N	0	0	403.479	3.545	10	5		HHBERN
CCN(CC)S(=O)(=O)c1cc2cccc3c4nc5ccccc5n4c(=O)c(c1)c23	ZINC000048524143	569358350	/nfs/dbraw/zinc/35/83/50/569358350.db2.gz	QTPCUWRYZWMSDV-UHFFFAOYSA-N	0	0	405.479	3.622	10	5		HHBERN
COc1cccc(C(=O)Nc2ccc3cnn(C(=O)OC(C)(C)C)c3c2)c1[N+](=O)[O-]	ZINC000089195714	525834805	/nfs/dbraw/zinc/83/48/05/525834805.db2.gz	DLZHIMDZVOBEQO-UHFFFAOYSA-N	0	0	412.402	3.989	10	5		HHBERN
Cn1cc(C(N)=O)c([C@@H]2CCCN(c3ccc([N+](=O)[O-])c(-c4ccccc4)n3)C2)n1	ZINC000328607910	569419324	/nfs/dbraw/zinc/41/93/24/569419324.db2.gz	XJCSVQQYTRUJKC-OAHLLOKOSA-N	0	0	406.446	3.658	10	5		HHBERN
Cc1c(Cl)cccc1NC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000005921538	568829704	/nfs/dbraw/zinc/82/97/04/568829704.db2.gz	ILOAKLNVYFFSED-KRWDZBQOSA-N	0	0	400.822	3.823	10	5		HHBERN
CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1cc(Br)ccc1[N+](=O)[O-]	ZINC000583653023	560778248	/nfs/dbraw/zinc/77/82/48/560778248.db2.gz	VMPGVBAJBQWAPV-ZDUSSCGKSA-N	0	0	414.256	3.695	10	5		HHBERN
CCOC(=O)c1c(-c2ccccc2)noc1-c1cn(-c2ccc([N+](=O)[O-])cc2)nn1	ZINC000095079678	568595255	/nfs/dbraw/zinc/59/52/55/568595255.db2.gz	AHYXOBDHEJDMQK-UHFFFAOYSA-N	0	0	405.370	3.674	10	5		HHBERN
Nc1c(C(=O)Nc2ccc([N+](=O)[O-])cc2)sc(=S)n1-c1ccc([N+](=O)[O-])cc1	ZINC000020103091	568587864	/nfs/dbraw/zinc/58/78/64/568587864.db2.gz	JVTAKEQLUIJMMK-UHFFFAOYSA-N	0	0	417.428	3.919	10	5		HHBERN
CC1CCN([C@@H](C(=O)NC2CCCCC2)c2cc3c(cc2[N+](=O)[O-])OCO3)CC1	ZINC000035318110	569031383	/nfs/dbraw/zinc/03/13/83/569031383.db2.gz	MECBVDFKVYGXEC-HXUWFJFHSA-N	0	0	403.479	3.545	10	5		HHBERN
Cc1nn(Cc2cccc(Cl)c2Cl)c(C)c1NC(=O)Cn1cc([N+](=O)[O-])cn1	ZINC000020294438	568597587	/nfs/dbraw/zinc/59/75/87/568597587.db2.gz	OIPVSYDNURRHGI-UHFFFAOYSA-N	0	0	423.260	3.598	10	5		HHBERN
C[N+](C)(C)CCO[P@](=O)([O-])Oc1c[nH]c2cc(Cl)c(Br)cc12	ZINC000015205364	717111435	/nfs/dbraw/zinc/11/14/35/717111435.db2.gz	NZAYYRWXAYVGMD-UHFFFAOYSA-O	0	0	412.628	3.786	10	5		HHBERN
Cc1ccc(Cl)cc1NC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000005942666	568831349	/nfs/dbraw/zinc/83/13/49/568831349.db2.gz	ZOZFKVPLYCSNKU-KRWDZBQOSA-N	0	0	400.822	3.823	10	5		HHBERN
COc1cc([N+](=O)[O-])ccc1NC(=O)Cn1c2ccccc2c(=O)c2ccccc21	ZINC000027532179	569367305	/nfs/dbraw/zinc/36/73/05/569367305.db2.gz	DRIDOZURPFEGMA-UHFFFAOYSA-N	0	0	403.394	3.710	10	5		HHBERN