smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc(C(F)F)nc2sc3c(ncn4nc([C@H](C)CN5CCCCC5)nc34)c21	ZINC000033327010	559059708	/nfs/dbraw/zinc/05/97/08/559059708.db2.gz	KZORSRBQRDCUGE-GFCCVEGCSA-N	0	3	416.501	4.723	50	5		HJBAHN
Cc1cc(C)c2c(n1)sc1c3nc(-c4ccc(CN5CCCCC5)o4)nn3cnc12	ZINC000033326955	559059652	/nfs/dbraw/zinc/05/96/52/559059652.db2.gz	FBVXMRVMTYOUAL-UHFFFAOYSA-N	0	3	418.526	4.750	50	5		HJBAHN
CCN1CCC[C@H]1CNC(=O)c1ccc(Sc2ccccc2Cl)c([N+](=O)[O-])c1	ZINC000003020228	568838102	/nfs/dbraw/zinc/83/81/02/568838102.db2.gz	JVIVUSCHJWLOEZ-HNNXBMFYSA-N	0	3	419.934	4.614	50	5		HJBAHN
c1ccc(N2CCN(CCn3c4ccccc4c4nc5ccccc5nc43)CC2)cc1	ZINC000054220060	569061222	/nfs/dbraw/zinc/06/12/22/569061222.db2.gz	SEUSYFOLYUFZLD-UHFFFAOYSA-N	0	3	407.521	4.560	50	5		HJBAHN
Cc1ccc([C@@H](CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)N2CCCCCC2)cc1	ZINC000027795386	569395269	/nfs/dbraw/zinc/39/52/69/569395269.db2.gz	JTNXXSQXROTVLA-OAQYLSRUSA-N	0	3	415.921	4.904	50	5		HJBAHN
Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)c1cccc2nc3ccccc3nc21	ZINC000005524956	560604875	/nfs/dbraw/zinc/60/48/75/560604875.db2.gz	NBFWQHUSMJBCCD-CYFREDJKSA-N	0	3	408.505	4.540	50	5		HJBAHN
O=C(c1cccs1)[C@@H]1[C@H](c2ccccc2)C([N+](=O)[O-])[C@H]2C=Cc3ccccc3N21	ZINC000229950568	558462789	/nfs/dbraw/zinc/46/27/89/558462789.db2.gz	IVXTXTKDOXPLHH-NMIHRBCNSA-N	0	3	402.475	4.644	50	5		HJBAHN
Clc1ccc(-c2nn3c4cc(N5CCNCC5)ccc4nc3c3ccccc32)cc1	ZINC000004622460	132280329	/nfs/dbraw/zinc/28/03/29/132280329.db2.gz	LHOSLHUMWQBJPR-UHFFFAOYSA-N	0	3	413.912	4.766	50	5		HJBAHN
C[C@@H](O)c1ccc(-c2ccc(CNCCNc3ccc([N+](=O)[O-])cc3Cl)o2)cc1	ZINC000007541022	569248728	/nfs/dbraw/zinc/24/87/28/569248728.db2.gz	NLJQCNDFKOBOSP-CQSZACIVSA-N	0	3	415.877	4.763	50	5		HJBAHN
CCN1CCN(c2ccc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4s3)c(C)c2)CC1	ZINC000022067960	568764574	/nfs/dbraw/zinc/76/45/74/568764574.db2.gz	OGSNMRLVTGJXMJ-UHFFFAOYSA-N	0	3	424.526	4.512	50	5		HJBAHN
O=C(c1cccs1)[C@@H]1[C@H](c2ccccc2)C([N+](=O)[O-])[C@H]2C=Cc3ccccc3N21	ZINC000229950576	558462813	/nfs/dbraw/zinc/46/28/13/558462813.db2.gz	IVXTXTKDOXPLHH-YJMBLLCNSA-N	0	3	402.475	4.644	50	5		HJBAHN
Cc1cc(N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c2ccccc2n1	ZINC000004065363	132270870	/nfs/dbraw/zinc/27/08/70/132270870.db2.gz	JHFSCODFHNZLRH-UHFFFAOYSA-N	0	3	416.403	4.797	50	5		HJBAHN
CN(Cc1cc([N+](=O)[O-])ccc1Cl)C(=O)c1ccc(CN2CCCCC2)cc1	ZINC000010902897	558556235	/nfs/dbraw/zinc/55/62/35/558556235.db2.gz	FCUATHKGYWBOEE-UHFFFAOYSA-N	0	3	401.894	4.506	50	5		HJBAHN
CN(C)CCCN1C(=O)c2oc3c4ccccc4ccc3c(=O)c2[C@@H]1c1cccs1	ZINC000011614635	559114498	/nfs/dbraw/zinc/11/44/98/559114498.db2.gz	FDIKOGXLCXHVAR-FQEVSTJZSA-N	0	3	418.518	4.505	50	5		HJBAHN
O=C(c1cccs1)[C@@H]1[C@H](c2ccccc2)C([N+](=O)[O-])[C@@H]2C=Cc3ccccc3N21	ZINC000004168883	568947337	/nfs/dbraw/zinc/94/73/37/568947337.db2.gz	IVXTXTKDOXPLHH-FKVLARQCSA-N	0	3	402.475	4.644	50	5		HJBAHN
Cc1c(C(=O)NC[C@@H](c2cccc3ccccc32)N2CCCC2)cccc1[N+](=O)[O-]	ZINC000010330566	571300469	/nfs/dbraw/zinc/30/04/69/571300469.db2.gz	NTGJEXJMEGPRHT-QHCPKHFHSA-N	0	3	403.482	4.623	50	5		HJBAHN
Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1	ZINC000020363548	568600438	/nfs/dbraw/zinc/60/04/38/568600438.db2.gz	CLSFVMWBQKWXIJ-UHFFFAOYSA-N	0	3	401.466	4.714	50	5		HJBAHN
Cc1ccc([C@H](CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)N2CCCCCC2)cc1	ZINC000027795389	569395291	/nfs/dbraw/zinc/39/52/91/569395291.db2.gz	JTNXXSQXROTVLA-NRFANRHFSA-N	0	3	415.921	4.904	50	5		HJBAHN
Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)c1cccc2nc3ccccc3nc21	ZINC000241401111	569054784	/nfs/dbraw/zinc/05/47/84/569054784.db2.gz	NBFWQHUSMJBCCD-NTKDMRAZSA-N	0	3	408.505	4.540	50	5		HJBAHN
Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2C(=O)c1cccc2nc3ccccc3nc21	ZINC000015906317	558761734	/nfs/dbraw/zinc/76/17/34/558761734.db2.gz	NBFWQHUSMJBCCD-YADARESESA-N	0	3	408.505	4.540	50	5		HJBAHN
Cc1cc(C(F)F)nc2sc3c(ncn4nc([C@@H](C)CN5CCCCC5)nc34)c21	ZINC000033327009	559059663	/nfs/dbraw/zinc/05/96/63/559059663.db2.gz	KZORSRBQRDCUGE-LBPRGKRZSA-N	0	3	416.501	4.723	50	5		HJBAHN
C[C@H](O)c1ccc(-c2ccc(CNCCNc3ccc([N+](=O)[O-])cc3Cl)o2)cc1	ZINC000007541017	569248717	/nfs/dbraw/zinc/24/87/17/569248717.db2.gz	NLJQCNDFKOBOSP-AWEZNQCLSA-N	0	3	415.877	4.763	50	5		HJBAHN
Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C(=O)c1cccc2nc3ccccc3nc21	ZINC000005524959	560604907	/nfs/dbraw/zinc/60/49/07/560604907.db2.gz	NBFWQHUSMJBCCD-DVECYGJZSA-N	0	3	408.505	4.540	50	5		HJBAHN
Cc1c(C(=O)NC[C@H](c2cccc3ccccc32)N2CCCC2)cccc1[N+](=O)[O-]	ZINC000010330567	571300572	/nfs/dbraw/zinc/30/05/72/571300572.db2.gz	NTGJEXJMEGPRHT-HSZRJFAPSA-N	0	3	403.482	4.623	50	5		HJBAHN
CCN1CCC[C@@H]1CNC(=O)c1ccc(Sc2ccccc2Cl)c([N+](=O)[O-])c1	ZINC000003020232	568838114	/nfs/dbraw/zinc/83/81/14/568838114.db2.gz	JVIVUSCHJWLOEZ-OAHLLOKOSA-N	0	3	419.934	4.614	50	5		HJBAHN
O=C(c1cccs1)[C@@H]1[C@H](c2ccccc2)C([N+](=O)[O-])[C@@H]2C=Cc3ccccc3N21	ZINC000004168879	568948121	/nfs/dbraw/zinc/94/81/21/568948121.db2.gz	IVXTXTKDOXPLHH-PDGJWGCVSA-N	0	3	402.475	4.644	50	5		HJBAHN
CN(C)CCCN1C(=O)c2oc3c4ccccc4ccc3c(=O)c2[C@H]1c1cccs1	ZINC000011614636	559114467	/nfs/dbraw/zinc/11/44/67/559114467.db2.gz	FDIKOGXLCXHVAR-HXUWFJFHSA-N	0	3	418.518	4.505	50	5		HJBAHN
CN(Cc1ccccc1NC(=O)CC(=O)c1ccc([N+](=O)[O-])cc1)C1CCCCC1	ZINC000002632745	568791383	/nfs/dbraw/zinc/79/13/83/568791383.db2.gz	PKGFFGSSCQJOPH-UHFFFAOYSA-N	0	3	409.486	4.571	50	5		HJBAHN
Cc1cccc(C(=O)NCc2ccccc2-c2ccc(CN(C)C)cc2)c1[N+](=O)[O-]	ZINC000012909108	569021676	/nfs/dbraw/zinc/02/16/76/569021676.db2.gz	CATBAPLFHGBTRI-UHFFFAOYSA-N	0	3	403.482	4.562	50	5		HJBAHN