smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN1CCN(S(=O)(=O)N2CCN(C(=O)c3cc([N+](=O)[O-])c[n-]c3=O)CC2)CC1	ZINC000030697506	1071466943	/nfs/dbraw/zinc/46/69/43/1071466943.db2.gz	KLFDTGAXLWGVDD-UHFFFAOYSA-N	-1	1	414.444	-1.467	20	5		HABDMM
CCn1cc(S(=O)(=O)[N-][C@@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)c([N+](=O)[O-])n1	ZINC000444038706	1071134620	/nfs/dbraw/zinc/13/46/20/1071134620.db2.gz	JGSVDKFODXQURL-GHMZBOCLSA-N	-1	1	423.473	-1.413	20	5		HABDMM
CCn1cc(S(=O)(=O)[N-][C@@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)c([N+](=O)[O-])n1	ZINC000444038710	1071134601	/nfs/dbraw/zinc/13/46/01/1071134601.db2.gz	JGSVDKFODXQURL-MNOVXSKESA-N	-1	1	423.473	-1.413	20	5		HABDMM
CCn1cc(S(=O)(=O)[N-][C@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)c([N+](=O)[O-])n1	ZINC000444038712	1071134093	/nfs/dbraw/zinc/13/40/93/1071134093.db2.gz	JGSVDKFODXQURL-QWRGUYRKSA-N	-1	1	423.473	-1.413	20	5		HABDMM
CCn1cc(S(=O)(=O)[N-][C@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)c([N+](=O)[O-])n1	ZINC000444038714	1071133984	/nfs/dbraw/zinc/13/39/84/1071133984.db2.gz	JGSVDKFODXQURL-WDEREUQCSA-N	-1	1	423.473	-1.413	20	5		HABDMM
CN1CCN(S(=O)(=O)N2CCN(C(=O)c3c[n-]c(=O)c([N+](=O)[O-])c3)CC2)CC1	ZINC000484233213	1071340828	/nfs/dbraw/zinc/34/08/28/1071340828.db2.gz	IRJYAKXZEMYEMK-UHFFFAOYSA-N	-1	1	414.444	-1.055	20	5		HABDMM
CCn1cc(S(=O)(=O)[N-]CCN2CCN(S(C)(=O)=O)CC2)c([N+](=O)[O-])n1	ZINC000611107385	1071641858	/nfs/dbraw/zinc/64/18/58/1071641858.db2.gz	QMGBUHVMTHJKAH-UHFFFAOYSA-N	-1	1	410.478	-1.333	20	5		HABDMM
O=C(CCn1cc[n-]c(=O)c1=O)NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000727851784	1071646594	/nfs/dbraw/zinc/64/65/94/1071646594.db2.gz	NNZWAOSWMRKXAJ-UHFFFAOYSA-N	-1	1	411.396	-1.070	20	5		HABDMM
O=C(CCn1cc[n-]c(=O)c1=O)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000727853106	1071646448	/nfs/dbraw/zinc/64/64/48/1071646448.db2.gz	ODZITKUUASUPIW-UHFFFAOYSA-N	-1	1	411.396	-1.070	20	5		HABDMM
O=C(CCn1cc[n-]c(=O)c1=O)NCCNS(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000735060919	1071659341	/nfs/dbraw/zinc/65/93/41/1071659341.db2.gz	ZZBOAPAHWZEBMC-UHFFFAOYSA-N	-1	1	411.396	-1.070	20	5		HABDMM
C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]1O	ZINC001173226758	1071781413	/nfs/dbraw/zinc/78/14/13/1071781413.db2.gz	ZQPRQZPLOQDZDR-BUYINNJUSA-N	-1	1	422.412	-1.258	20	5		HABDMM
C[C@H](Cc1ccc([N+](=O)[O-])cc1)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]1O	ZINC001173226768	1071781504	/nfs/dbraw/zinc/78/15/04/1071781504.db2.gz	ZQPRQZPLOQDZDR-KGOYKBJISA-N	-1	1	422.412	-1.258	20	5		HABDMM
C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]1O	ZINC001173226770	1071781603	/nfs/dbraw/zinc/78/16/03/1071781603.db2.gz	ZQPRQZPLOQDZDR-MIQUVIGZSA-N	-1	1	422.412	-1.258	20	5		HABDMM
C[C@H](Cc1ccc([N+](=O)[O-])cc1)N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]1O	ZINC001173226772	1071781516	/nfs/dbraw/zinc/78/15/16/1071781516.db2.gz	ZQPRQZPLOQDZDR-SSPFGONASA-N	-1	1	422.412	-1.258	20	5		HABDMM
C[C@@H](Cc1ccccc1[N+](=O)[O-])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]1O	ZINC001254543804	1072321928	/nfs/dbraw/zinc/32/19/28/1072321928.db2.gz	HHCDQEMAGZBNEO-BUYINNJUSA-N	-1	1	422.412	-1.258	20	5		HABDMM
C[C@H](Cc1ccccc1[N+](=O)[O-])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]1O	ZINC001254543808	1072322093	/nfs/dbraw/zinc/32/20/93/1072322093.db2.gz	HHCDQEMAGZBNEO-KGOYKBJISA-N	-1	1	422.412	-1.258	20	5		HABDMM
C[C@@H](Cc1ccccc1[N+](=O)[O-])N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]1O	ZINC001254543809	1072321863	/nfs/dbraw/zinc/32/18/63/1072321863.db2.gz	HHCDQEMAGZBNEO-MIQUVIGZSA-N	-1	1	422.412	-1.258	20	5		HABDMM
C[C@H](Cc1ccccc1[N+](=O)[O-])N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]1O	ZINC001254543810	1072322206	/nfs/dbraw/zinc/32/22/06/1072322206.db2.gz	HHCDQEMAGZBNEO-SSPFGONASA-N	-1	1	422.412	-1.258	20	5		HABDMM
O=[N+]([O-])c1ccc2c(c1)C[C@@H](N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]1O)C2	ZINC001254585263	1072321818	/nfs/dbraw/zinc/32/18/18/1072321818.db2.gz	CWHFKLAWPGWDAF-ARYYTZDLSA-N	-1	1	420.396	-1.721	20	5		HABDMM
O=[N+]([O-])c1ccc2c(c1)C[C@H](N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]1O)C2	ZINC001254585269	1072321952	/nfs/dbraw/zinc/32/19/52/1072321952.db2.gz	CWHFKLAWPGWDAF-ICLPOSBMSA-N	-1	1	420.396	-1.721	20	5		HABDMM
O=[N+]([O-])c1ccc2c(c1)C[C@H](N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]1O)C2	ZINC001254585274	1072321881	/nfs/dbraw/zinc/32/18/81/1072321881.db2.gz	CWHFKLAWPGWDAF-NUPQKNFTSA-N	-1	1	420.396	-1.721	20	5		HABDMM
O=[N+]([O-])c1ccc2c(c1)C[C@@H](N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]1O)C2	ZINC001254585275	1072322182	/nfs/dbraw/zinc/32/21/82/1072322182.db2.gz	CWHFKLAWPGWDAF-PDAWATHFSA-N	-1	1	420.396	-1.721	20	5		HABDMM