smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])[C@H](Sc1nc2ccc([N+](=O)[O-])cc2n1[C@@H](C(=O)[O-])c1ccccc1)c1ccccc1	ZINC000016477184	526315002	/nfs/dbraw/zinc/31/50/02/526315002.db2.gz	XTPPYDCZVVJLND-WOJBJXKFSA-N	-2	0	463.471	4.537	40	5		JJBBRL
O=C([O-])c1ccc(-c2c3cccc4c3c(cc2[N+](=O)[O-])C(=O)N(c2ccc(C(=O)[O-])cc2)C4=O)cc1	ZINC000409000893	570096338	/nfs/dbraw/zinc/09/63/38/570096338.db2.gz	NPYKKQPDVFZYDH-UHFFFAOYSA-N	-2	0	482.404	4.612	40	5		JJBBRL
O=C([O-])[C@@H](Sc1nc2ccc([N+](=O)[O-])cc2n1[C@H](C(=O)[O-])c1ccccc1)c1ccccc1	ZINC000016477187	527657116	/nfs/dbraw/zinc/65/71/16/527657116.db2.gz	XTPPYDCZVVJLND-PMACEKPBSA-N	-2	0	463.471	4.537	40	5		JJBBRL
Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccccc1[N+](=O)[O-]	ZINC000100619333	569765710	/nfs/dbraw/zinc/76/57/10/569765710.db2.gz	CPUPBBKPKDIGSV-NOZRDPDXSA-N	-2	0	481.512	4.965	40	5		JJBBRL
O=C([O-])C(=Cc1cc([N+](=O)[O-])cc(Br)c1[O-])Sc1n[nH]c(-c2ccc(Cl)cc2)n1	ZINC000408633892	569984833	/nfs/dbraw/zinc/98/48/33/569984833.db2.gz	MVIIFRMSDNSPCC-MLPAPPSSSA-N	-2	0	497.714	4.719	40	5		JJBBRL
Cc1ccc(C(=O)[O-])cc1N1C(=O)c2cccc3c2c(cc([N+](=O)[O-])c3-c2ccc(C(=O)[O-])cc2)C1=O	ZINC000408999026	570095909	/nfs/dbraw/zinc/09/59/09/570095909.db2.gz	REPRBUDDGMNMHP-UHFFFAOYSA-N	-2	0	496.431	4.920	40	5		JJBBRL
Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc([N+](=O)[O-])cc1	ZINC000100998840	569778850	/nfs/dbraw/zinc/77/88/50/569778850.db2.gz	UPLCSJYZDURRJX-XMGLRAKGSA-N	-2	0	481.512	4.756	40	5		JJBBRL
O=C([O-])c1ccc(N2C(=O)c3cccc4c(-c5cccc(C(=O)[O-])c5)c([N+](=O)[O-])cc(c34)C2=O)cc1	ZINC000408995027	570095218	/nfs/dbraw/zinc/09/52/18/570095218.db2.gz	KUPNIHSTDAWFSN-UHFFFAOYSA-N	-2	0	482.404	4.612	40	5		JJBBRL
Cc1ccc(C(=O)[O-])cc1N1C(=O)c2cccc3c2c(cc([N+](=O)[O-])c3-c2cccc(C(=O)[O-])c2)C1=O	ZINC000408996476	570095427	/nfs/dbraw/zinc/09/54/27/570095427.db2.gz	PLALJYIYYAMORE-UHFFFAOYSA-N	-2	0	496.431	4.920	40	5		JJBBRL
O=C([O-])c1ccc(-c2c3cccc4c3c(cc2[N+](=O)[O-])C(=O)N(c2cccc(C(=O)[O-])c2)C4=O)cc1	ZINC000409000495	570096324	/nfs/dbraw/zinc/09/63/24/570096324.db2.gz	TVKKQVALTNOHHJ-UHFFFAOYSA-N	-2	0	482.404	4.612	40	5		JJBBRL
O=S(=O)([O-])Oc1c2ccccc2[nH]c1-c1ccc2cc3ccccc3cc2c1OS(=O)(=O)[O-]	ZINC000068601246	569691353	/nfs/dbraw/zinc/69/13/53/569691353.db2.gz	NXLNNNHEGQNRQM-UHFFFAOYSA-N	-2	0	485.495	4.505	40	5		JJBBRL
O=C([O-])C(=Cc1cc(Br)c([O-])c([N+](=O)[O-])c1)Sc1n[nH]c(-c2ccc(Cl)cc2)n1	ZINC000408633881	569984843	/nfs/dbraw/zinc/98/48/43/569984843.db2.gz	MRXXNHQBDDVUQA-QPEQYQDCSA-N	-2	0	497.714	4.719	40	5		JJBBRL
O=C([O-])/C(=C/c1cc([N+](=O)[O-])cc(Br)c1[O-])Sc1nnc(-c2ccc(Cl)cc2)o1	ZINC000408634086	569984917	/nfs/dbraw/zinc/98/49/17/569984917.db2.gz	OTTRDVFPZRUAQH-MLPAPPSSSA-N	-2	0	498.698	4.984	40	5		JJBBRL
O=C([O-])/C(=C/c1cc(Br)cc([N+](=O)[O-])c1[O-])Sc1nnc(-c2ccc(Cl)cc2)o1	ZINC000408634971	569985451	/nfs/dbraw/zinc/98/54/51/569985451.db2.gz	VZMXOVLSIUNQDP-MLPAPPSSSA-N	-2	0	498.698	4.984	40	5		JJBBRL
O=S(=O)([O-])c1c2c(-c3ccccc3)ccnc2c2nccc(-c3ccccc3)c2c1S(=O)(=O)[O-]	ZINC000200347835	1065068309	/nfs/dbraw/zinc/06/83/09/1065068309.db2.gz	MYCRWKMHKPWFFY-UHFFFAOYSA-N	-2	0	492.534	4.610	40	5		JJBBRL
O=S(=O)([O-])c1cnc2c(ccc3c2ncc(S(=O)(=O)[O-])c3-c2ccccc2)c1-c1ccccc1	ZINC000013509012	555480339	/nfs/dbraw/zinc/48/03/39/555480339.db2.gz	ZRRDUOSGBYFNPH-UHFFFAOYSA-N	-2	0	492.534	4.610	40	5		JJBBRL
Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccccc1[N+](=O)[O-]	ZINC000100619330	569765659	/nfs/dbraw/zinc/76/56/59/569765659.db2.gz	CPUPBBKPKDIGSV-ZCYQVOJMSA-N	-2	0	481.512	4.965	40	5		JJBBRL
O=C([O-])/C(=C/c1cc(/C=C(/C(=O)[O-])c2ccccc2)c([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1	ZINC000003845550	194364158	/nfs/dbraw/zinc/36/41/58/194364158.db2.gz	CMCSGZKHQGITQU-KVOOEGMKSA-N	-2	0	460.398	4.753	40	5		JJBBRL
O=C([O-])[C@H](Sc1nc2ccc([N+](=O)[O-])cc2n1[C@H](C(=O)[O-])c1ccccc1)c1ccccc1	ZINC000016477190	526315379	/nfs/dbraw/zinc/31/53/79/526315379.db2.gz	XTPPYDCZVVJLND-VQTJNVASSA-N	-2	0	463.471	4.537	40	5		JJBBRL
O=C([O-])C(=Cc1cc(Br)cc([N+](=O)[O-])c1[O-])Sc1n[nH]c(-c2ccc(Cl)cc2)n1	ZINC000408632027	569983492	/nfs/dbraw/zinc/98/34/92/569983492.db2.gz	CQGICBNXINOSGO-MLPAPPSSSA-N	-2	0	497.714	4.719	40	5		JJBBRL
Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccccc1[N+](=O)[O-]	ZINC000100619331	569765676	/nfs/dbraw/zinc/76/56/76/569765676.db2.gz	CPUPBBKPKDIGSV-UKILVPOCSA-N	-2	0	481.512	4.965	40	5		JJBBRL
O=C([O-])/C(=C/c1cc(Br)c([O-])c([N+](=O)[O-])c1)Sc1nnc(-c2ccc(Cl)cc2)o1	ZINC000408633642	569984696	/nfs/dbraw/zinc/98/46/96/569984696.db2.gz	LECHCTGEKDUEJK-QPEQYQDCSA-N	-2	0	498.698	4.984	40	5		JJBBRL
O=C([O-])c1cccc(-c2c3cccc4c3c(cc2[N+](=O)[O-])C(=O)N(c2cccc(C(=O)[O-])c2)C4=O)c1	ZINC000408998883	570095987	/nfs/dbraw/zinc/09/59/87/570095987.db2.gz	VGGDNQIXOPXSEN-UHFFFAOYSA-N	-2	0	482.404	4.612	40	5		JJBBRL
O=C([O-])[C@@H](c1ccccc1)n1c(S[C@H](C(=O)[O-])c2ccccc2)nc2ccc([N+](=O)[O-])cc21	ZINC000016477181	527657024	/nfs/dbraw/zinc/65/70/24/527657024.db2.gz	XTPPYDCZVVJLND-UXHICEINSA-N	-2	0	463.471	4.537	40	5		JJBBRL
Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccccc1[N+](=O)[O-]	ZINC000100619335	569765698	/nfs/dbraw/zinc/76/56/98/569765698.db2.gz	CPUPBBKPKDIGSV-ILBGXUMGSA-N	-2	0	481.512	4.965	40	5		JJBBRL