smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)C[C@H]1c2ccc(Cl)cc2NC(=O)C1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000027087307	563039188	/nfs/dbraw/zinc/03/91/88/563039188.db2.gz	FXSFCIZZSPZFCD-YOEHRIQHSA-N	0	3	438.845	2.690	1	5		IFBFHN
Cc1[nH]c(=O)nc(NCCNCCO)c1C(=O)Nc1cccc2cc3ccccc3cc21	ZINC000001647200	562923707	/nfs/dbraw/zinc/92/37/07/562923707.db2.gz	NFDFVCRJQZFRGP-UHFFFAOYSA-N	0	3	431.496	2.631	1	5		IFBFHN
COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)Cc2ccc([N+](=O)[O-])cc2)CC1	ZINC000029390334	563078860	/nfs/dbraw/zinc/07/88/60/563078860.db2.gz	CWPRAFYRGKYFIO-UHFFFAOYSA-N	0	3	439.512	2.850	1	5		IFBFHN
NC(=O)C[C@H](NC(=O)c1ccccc1)c1ccc(NCCN2CCCCC2)c([N+](=O)[O-])c1	ZINC000015935111	563018477	/nfs/dbraw/zinc/01/84/77/563018477.db2.gz	YCDKQOWBRKVICZ-FQEVSTJZSA-N	0	3	439.516	2.839	3	5		IFBFHN
CCOC(=O)C1=C(COCCN(C)C)NC(C)=C(C(=O)OC)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000029404506	563079397	/nfs/dbraw/zinc/07/93/97/563079397.db2.gz	QPPLBHWDQFBYJS-ABDBUPHLSA-N	0	3	447.488	2.964	1	5		IFBFHN
NC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccc(NCCN2CCCCC2)c([N+](=O)[O-])c1	ZINC000015935110	563018489	/nfs/dbraw/zinc/01/84/89/563018489.db2.gz	YCDKQOWBRKVICZ-HXUWFJFHSA-N	0	3	439.516	2.839	3	5		IFBFHN
COC(=O)C[C@H]1c2ccc(Cl)cc2NC(=O)C1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000027087296	563039220	/nfs/dbraw/zinc/03/92/20/563039220.db2.gz	FXSFCIZZSPZFCD-WMLDXEAASA-N	0	3	438.845	2.690	1	5		IFBFHN
CN(C)C[C@@H](O)COc1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccccc3O)n2)cc1	ZINC000045231032	563126193	/nfs/dbraw/zinc/12/61/93/563126193.db2.gz	QMUIWAXTGGBBKF-OAHLLOKOSA-N	0	3	440.460	2.879	1	5		IFBFHN
CCOC(=O)C1=C(COCCN(C)C)NC(C)=C(C(=O)OC)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000029404504	563079407	/nfs/dbraw/zinc/07/94/07/563079407.db2.gz	QPPLBHWDQFBYJS-QGWGWZPUSA-N	0	3	447.488	2.964	1	5		IFBFHN
N[C@@H](CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc([N+](=O)[O-])cc1)Cc1ccccc1	ZINC000040915178	563111350	/nfs/dbraw/zinc/11/13/50/563111350.db2.gz	WCMCCSIYZNRTRY-GGAORHGYSA-N	0	3	446.507	2.622	1	5		IFBFHN
[NH3+]CC(=O)N1CCn2c3c4[nH]c5ccccc5c4c4c(c3c3cccc(c32)C1)C(=O)[N-]C4=O	ZINC000014945566	563015342	/nfs/dbraw/zinc/01/53/42/563015342.db2.gz	CDRZODHERXGITD-UHFFFAOYSA-N	0	3	437.459	2.614	1	5		IFBFHN
Cn1ccc2ccc3c4[nH]c5c(cccc5CC[NH2+]CCO)c4c4c(c3c21)C(=O)[N-]C4=O	ZINC000013535134	562992319	/nfs/dbraw/zinc/99/23/19/562992319.db2.gz	BRGYPSBHCUNPNP-UHFFFAOYSA-N	0	3	426.476	2.974	1	5		IFBFHN
COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4cc([N+](=O)[O-])ccc4c3=O)C[C@@H]21	ZINC000013863031	563013188	/nfs/dbraw/zinc/01/31/88/563013188.db2.gz	DQSYTGKEJVGVLB-IFXJQAMLSA-N	0	3	436.468	2.681	1	5		IFBFHN
COC(=O)C[C@@H]1c2ccc(Cl)cc2NC(=O)C1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000027087301	563039175	/nfs/dbraw/zinc/03/91/75/563039175.db2.gz	FXSFCIZZSPZFCD-RHSMWYFYSA-N	0	3	438.845	2.690	1	5		IFBFHN
COc1ccc2c(CN3CCN(CCOCCO)CC3)cc3cc4c(cc3c2c1)OCO4	ZINC000028706251	563061999	/nfs/dbraw/zinc/06/19/99/563061999.db2.gz	RLNKGMFWJIAXNC-UHFFFAOYSA-N	0	3	438.524	2.857	1	5		IFBFHN
N[C@@H](CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2F)CC1)Cc1cc(F)c(F)cc1F	ZINC000084688153	563175985	/nfs/dbraw/zinc/17/59/85/563175985.db2.gz	GNYSEVAVKFKYBS-CYBMUJFWSA-N	0	3	440.397	2.760	1	5		IFBFHN
COc1ccc([C@@H]2Cc3c([N+](=O)[O-])cccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1	ZINC000013450841	562987338	/nfs/dbraw/zinc/98/73/38/562987338.db2.gz	DNGRBKGBPLWGQC-PGRDOPGGSA-N	0	3	441.484	2.770	1	5		IFBFHN
COc1cc2c(cc1OC)c1nnc3cc4c(cc3c1n([C@H](C)CN(C)C)c2=O)OCO4	ZINC000013649122	562998814	/nfs/dbraw/zinc/99/88/14/562998814.db2.gz	IAZKLGONZZCWLY-GFCCVEGCSA-N	0	3	436.468	2.966	1	5		IFBFHN
COc1cc2c(cc1OC)c1nnc3cc4c(cc3c1n([C@@H](C)CN(C)C)c2=O)OCO4	ZINC000013649120	562998825	/nfs/dbraw/zinc/99/88/25/562998825.db2.gz	IAZKLGONZZCWLY-LBPRGKRZSA-N	0	3	436.468	2.966	1	5		IFBFHN
COC(=O)C[C@@H]1c2ccc(Cl)cc2NC(=O)C1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000013833649	563011825	/nfs/dbraw/zinc/01/18/25/563011825.db2.gz	FXSFCIZZSPZFCD-PBHICJAKSA-N	0	3	438.845	2.690	1	5		IFBFHN
CN(C)C[C@H](O)COc1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccccc3O)n2)cc1	ZINC000045231028	563126216	/nfs/dbraw/zinc/12/62/16/563126216.db2.gz	QMUIWAXTGGBBKF-HNNXBMFYSA-N	0	3	440.460	2.879	1	5		IFBFHN
CCn1cc(-c2nc3ccc([N+](=O)[O-])cc3o2)c(=O)c2cc(F)c(N3CCNCC3)nc21	ZINC000043080027	563118566	/nfs/dbraw/zinc/11/85/66/563118566.db2.gz	PQWNFMNMXNWVME-UHFFFAOYSA-N	0	3	438.419	2.682	1	5		IFBFHN