smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc([N+](=O)[O-])cc5)[C@@H](C2)N(C)CC[C@]314	ZINC000026846730	563037116	/nfs/dbraw/zinc/03/71/16/563037116.db2.gz	VSIGMWSIMODNPX-UXWNPHPLSA-N	0	1	489.528	2.794	1	5		JFBFMN
COC(=O)c1ccc(CN(CCCc2c(N)nc(N)[nH]c2=O)c2cc(F)c(F)cc2[N+](=O)[O-])cc1	ZINC000029244710	563099425	/nfs/dbraw/zinc/09/94/25/563099425.db2.gz	AJUGMILYKYHZCC-UHFFFAOYSA-N	0	1	488.451	2.547	1	5		JFBFMN
O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@H]3Nc4ccccc4[C@@]3(Cc3cc([N+](=O)[O-])ccc3O)C[C@@H]12	ZINC000027212328	563042144	/nfs/dbraw/zinc/04/21/44/563042144.db2.gz	LBAAIVZXZRLIKD-DOQQYFFYSA-N	0	1	484.512	2.875	1	5		JFBFMN
O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@H]1C[C@@]1(Cc3cc([N+](=O)[O-])ccc3O)c3ccccc3N[C@@H]21	ZINC000027212117	563042135	/nfs/dbraw/zinc/04/21/35/563042135.db2.gz	LBAAIVZXZRLIKD-XQVMISGQSA-N	0	1	484.512	2.875	1	5		JFBFMN
Cc1cc(NCc2ccccc2)nc(N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)n1	ZINC000045358437	563192673	/nfs/dbraw/zinc/19/26/73/563192673.db2.gz	JNUHPSRMYPECKK-UHFFFAOYSA-N	0	1	468.539	2.816	1	5		JFBFMN
O=c1oc2cc(OC[C@H](O)C[NH+]3CCN(Cc4ccc(Cl)cc4)CC3)ccc2c([O-])c1[N+](=O)[O-]	ZINC000029234964	563099144	/nfs/dbraw/zinc/09/91/44/563099144.db2.gz	RDQUKXHNHWGTLC-QGZVFWFLSA-N	0	1	489.912	2.618	1	5		JFBFMN
COC(=O)c1ccc(CN(CCCc2c(N)nc(N)[nH]c2=O)c2cc(F)cc(F)c2[N+](=O)[O-])cc1	ZINC000029247934	563099487	/nfs/dbraw/zinc/09/94/87/563099487.db2.gz	DGHNCDMWIFZJRY-UHFFFAOYSA-N	0	1	488.451	2.547	1	5		JFBFMN
CCN(CC)C(=O)c1c(N)c(O)c(C)c2oc3c(C)c(=O)c(N)c(C(=O)N(CC)CC)c-3nc21	ZINC000027712659	563049946	/nfs/dbraw/zinc/04/99/46/563049946.db2.gz	XTAFPCLJGZTKGG-UHFFFAOYSA-N	0	1	469.542	2.744	1	5		JFBFMN
O=C1CCNC(=O)CCc2ccc(c([N+](=O)[O-])c2)Oc2cc(cc(Br)c2O)CCN1	ZINC000036473346	563130306	/nfs/dbraw/zinc/13/03/06/563130306.db2.gz	SXUIRPYMJKUCAW-UHFFFAOYSA-N	0	1	478.299	2.966	1	5		JFBFMN
COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CNC(=O)c2ccc([N+](=O)[O-])o2)CC1	ZINC000040423839	563142565	/nfs/dbraw/zinc/14/25/65/563142565.db2.gz	ADPQGLQYCSLPFE-UHFFFAOYSA-N	0	1	480.905	2.731	1	5		JFBFMN
COc1cc2c3cnc4cc5c(cc4c3n(CCN3CCN(C)CC3)c(=O)c2cc1OC)OCO5	ZINC000028521209	563066366	/nfs/dbraw/zinc/06/63/66/563066366.db2.gz	RUZDATVGHQQGPD-UHFFFAOYSA-N	0	1	476.533	2.696	1	5		JFBFMN
O=c1oc2cc(OC[C@@H](O)C[NH+]3CCN(Cc4ccc(Cl)cc4)CC3)ccc2c([O-])c1[N+](=O)[O-]	ZINC000029234972	563099133	/nfs/dbraw/zinc/09/91/33/563099133.db2.gz	RDQUKXHNHWGTLC-KRWDZBQOSA-N	0	1	489.912	2.618	1	5		JFBFMN
COc1ccccc1N1CCN(CCCCNC(=O)c2cn(-c3ccc([N+](=O)[O-])cc3)nn2)CC1	ZINC000045285315	563183794	/nfs/dbraw/zinc/18/37/94/563183794.db2.gz	ICAXJXBKECLWJQ-UHFFFAOYSA-N	0	1	479.541	2.516	1	5		JFBFMN
COc1cc2[nH+]c(N3CCC(Nc4ccc(C(=O)[O-])cc4[N+](=O)[O-])CC3)nc(N)c2cc1OC	ZINC000027523575	563045274	/nfs/dbraw/zinc/04/52/74/563045274.db2.gz	ANDRFDFWUWTKKC-UHFFFAOYSA-N	0	1	468.470	2.917	1	5		JFBFMN
CNC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc([N+](=O)[O-])c1	ZINC000052996268	563204894	/nfs/dbraw/zinc/20/48/94/563204894.db2.gz	OPMHEDJSTOLLOT-UHFFFAOYSA-N	0	1	462.514	2.983	1	5		JFBFMN
Nn1c(=O)c2ccc([N+](=O)[O-])cc2nc1SCCCN1CCN(c2ccc3ccccc3n2)CC1	ZINC000059855250	563209331	/nfs/dbraw/zinc/20/93/31/563209331.db2.gz	WCGCGRZZPCFDSO-UHFFFAOYSA-N	0	1	491.577	2.871	1	5		JFBFMN
COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)Cc2ccc([N+](=O)[O-])cc2)CC1	ZINC000040949881	563159332	/nfs/dbraw/zinc/15/93/32/563159332.db2.gz	KUKYRDPDAIAODE-UHFFFAOYSA-N	0	1	490.944	2.819	1	5		JFBFMN
COC(=O)c1ccc(CN(CCCc2c(N)nc(N)[nH]c2=O)c2ccc([N+](=O)[O-])c(F)c2F)cc1	ZINC000029245999	563099421	/nfs/dbraw/zinc/09/94/21/563099421.db2.gz	WQTWZWJOKSFBJG-UHFFFAOYSA-N	0	1	488.451	2.547	1	5		JFBFMN