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(=O)NCc2cccc(C[NH+]3CCOCC3)c2)ccc1[N+](=O)[O-]	ZINC000047218730	507285752	/nfs/dbraw/zinc/28/57/52/507285752.db2.gz	KCGUHDYTJKTIAU-UHFFFAOYSA-N	1	1	369.421	2.665	40	5		FFBBMO
[NH2+]=C(Nc1ncccc1[N+](=O)[O-])N1CCN(c2cccc(Cl)c2)CC1	ZINC000225244469	132284369	/nfs/dbraw/zinc/28/43/69/132284369.db2.gz	KENWBTNCPJNTIE-UHFFFAOYSA-N	1	1	360.805	2.812	40	5		FFBBMO
CC[C@H]1CCCC[N@H+]1CCCNS(=O)(=O)Cc1cccc([N+](=O)[O-])c1	ZINC000216359150	523020983	/nfs/dbraw/zinc/02/09/83/523020983.db2.gz	SZIBAEGOUYLXCB-INIZCTEOSA-N	1	1	369.487	2.669	40	5		FFBBMO
Cc1cc([N+](=O)[O-])ccc1NC(=O)CN1CC[NH+](Cc2ccccc2)CC1	ZINC000004981393	206188290	/nfs/dbraw/zinc/18/82/90/206188290.db2.gz	HXEAJGAZDHYCSI-UHFFFAOYSA-N	1	1	368.437	2.660	40	5		FFBBMO
CC[C@@H]1CCCC[N@H+]1CCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000010544224	204398738	/nfs/dbraw/zinc/39/87/38/204398738.db2.gz	NGOFBFVNQXYBFU-CQSZACIVSA-N	1	1	355.460	2.528	40	5		FFBBMO
Cc1[nH+]ccn1-c1ccccc1CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000022530694	507296756	/nfs/dbraw/zinc/29/67/56/507296756.db2.gz	USVNFCKBSRJERV-UHFFFAOYSA-N	1	1	372.406	2.567	40	5		FFBBMO
CC[C@@H]1CCCC[N@H+]1CCCNS(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000010544208	207303731	/nfs/dbraw/zinc/30/37/31/207303731.db2.gz	UPJIDWDBLUTLOC-CQSZACIVSA-N	1	1	355.460	2.528	40	5		FFBBMO
CC[C@H]1CCCC[N@H+]1CCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000010544223	263366271	/nfs/dbraw/zinc/36/62/71/263366271.db2.gz	GFCKGNOZCOWVPA-AWEZNQCLSA-N	1	1	355.460	2.528	40	5		FFBBMO
Cc1[nH+]ccn1-c1ccc(CNS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1	ZINC000020042560	507209326	/nfs/dbraw/zinc/20/93/26/507209326.db2.gz	VYNXNFIKCLTFPR-UHFFFAOYSA-N	1	1	372.406	2.567	40	5		FFBBMO
O=C(c1ccc([N+](=O)[O-])cc1)N1CC[C@H]([N@H+]2CCc3ccccc3C2)C1	ZINC000408604854	513088757	/nfs/dbraw/zinc/08/87/57/513088757.db2.gz	FNCQDWHAIDMFCB-IBGZPJMESA-N	1	1	351.406	2.868	40	5		FFBBMO
Cc1[nH+]ccn1-c1ccc(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000044841829	506893927	/nfs/dbraw/zinc/89/39/27/506893927.db2.gz	DUTMTDDAJHZYRG-UHFFFAOYSA-N	1	1	372.406	2.567	40	5		FFBBMO
O=C(N1CC[NH+](Cc2ccccc2)CC1)C1(c2ccc([N+](=O)[O-])cc2)CC1	ZINC000225991507	509395576	/nfs/dbraw/zinc/39/55/76/509395576.db2.gz	XTDXWHSOKKTIBL-UHFFFAOYSA-N	1	1	365.433	2.971	40	5		FFBBMO
CC[C@H]1CCCC[N@H+]1CCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1C	ZINC000013674063	220083476	/nfs/dbraw/zinc/08/34/76/220083476.db2.gz	DFSWHKWKCRSBAP-HNNXBMFYSA-N	1	1	369.487	2.836	40	5		FFBBMO
Cc1c(C(=O)NCc2cccc(C[NH+]3CCOCC3)c2)cccc1[N+](=O)[O-]	ZINC000047276399	507300390	/nfs/dbraw/zinc/30/03/90/507300390.db2.gz	MPGORSNZZJKFNB-UHFFFAOYSA-N	1	1	369.421	2.665	40	5		FFBBMO
CCOc1ccc([C@@H]([NH3+])c2nc(-c3cccc([N+](=O)[O-])c3)n[nH]2)cc1OC	ZINC000095534227	508197792	/nfs/dbraw/zinc/19/77/92/508197792.db2.gz	VKUBQLZVPPNNSE-MRXNPFEDSA-N	1	1	369.381	2.835	40	5		FFBBMO
Cc1[nH+]ccn1-c1ccc(CNC(=O)Cc2ccccc2[N+](=O)[O-])cc1	ZINC000020104554	527370868	/nfs/dbraw/zinc/37/08/68/527370868.db2.gz	HLGFCQLEFKPTLK-UHFFFAOYSA-N	1	1	350.378	2.948	40	5		FFBBMO
CC[C@H]1CCCC[N@H+]1CCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000010544225	506746195	/nfs/dbraw/zinc/74/61/95/506746195.db2.gz	NGOFBFVNQXYBFU-AWEZNQCLSA-N	1	1	355.460	2.528	40	5		FFBBMO
CCOc1cc([C@@H]([NH3+])c2nc(-c3ccc([N+](=O)[O-])cc3)n[nH]2)ccc1OC	ZINC000095534381	508198139	/nfs/dbraw/zinc/19/81/39/508198139.db2.gz	GOMJIXHWKZVWES-MRXNPFEDSA-N	1	1	369.381	2.835	40	5		FFBBMO
CCOc1cc([C@H]([NH3+])c2nc(-c3ccccc3[N+](=O)[O-])n[nH]2)ccc1OC	ZINC000095534376	508197642	/nfs/dbraw/zinc/19/76/42/508197642.db2.gz	HBQFENCXNOLLNM-INIZCTEOSA-N	1	1	369.381	2.835	40	5		FFBBMO
O=C(c1ccccc1[N+](=O)[O-])N1CC[C@@H]([N@H+]2CCc3ccccc3C2)C1	ZINC000408603986	513088720	/nfs/dbraw/zinc/08/87/20/513088720.db2.gz	CLWNAVFWNJFPTN-QGZVFWFLSA-N	1	1	351.406	2.868	40	5		FFBBMO
CCOc1ccc([C@H]([NH3+])c2nc(-c3ccc([N+](=O)[O-])cc3)n[nH]2)cc1OC	ZINC000095534236	508197833	/nfs/dbraw/zinc/19/78/33/508197833.db2.gz	MHNDYUAFGXMHEJ-INIZCTEOSA-N	1	1	369.381	2.835	40	5		FFBBMO
O=C(c1ccccc1[N+](=O)[O-])N1CC[C@H]([N@H+]2CCc3ccccc3C2)C1	ZINC000408603983	513088651	/nfs/dbraw/zinc/08/86/51/513088651.db2.gz	CLWNAVFWNJFPTN-KRWDZBQOSA-N	1	1	351.406	2.868	40	5		FFBBMO
Cc1ccc(S(=O)(=O)NCCC[N@@H+]2C[C@H](C)C[C@H](C)C2)cc1[N+](=O)[O-]	ZINC000013668813	220081719	/nfs/dbraw/zinc/08/17/19/220081719.db2.gz	WMQGTCYDEZUTAD-OKILXGFUSA-N	1	1	369.487	2.550	40	5		FFBBMO
[NH2+]=C(Nc1ncccc1[N+](=O)[O-])N1CCN(c2ccc(Cl)cc2)CC1	ZINC000225246042	132284353	/nfs/dbraw/zinc/28/43/53/132284353.db2.gz	LFOJNSSMURGPRT-UHFFFAOYSA-N	1	1	360.805	2.812	40	5		FFBBMO
CCOc1cc([C@H]([NH3+])c2nc(-c3cccc([N+](=O)[O-])c3)n[nH]2)ccc1OC	ZINC000095534370	508197615	/nfs/dbraw/zinc/19/76/15/508197615.db2.gz	XDALXNYUFXTPKN-INIZCTEOSA-N	1	1	369.381	2.835	40	5		FFBBMO
CCOc1cc([C@@H]([NH3+])c2nc(-c3cccc([N+](=O)[O-])c3)n[nH]2)ccc1OC	ZINC000095534371	508197704	/nfs/dbraw/zinc/19/77/04/508197704.db2.gz	XDALXNYUFXTPKN-MRXNPFEDSA-N	1	1	369.381	2.835	40	5		FFBBMO
CCOc1ccc([C@H]([NH3+])c2nc(-c3cccc([N+](=O)[O-])c3)n[nH]2)cc1OC	ZINC000095534226	508197730	/nfs/dbraw/zinc/19/77/30/508197730.db2.gz	VKUBQLZVPPNNSE-INIZCTEOSA-N	1	1	369.381	2.835	40	5		FFBBMO
CC[C@@H]1CCCC[N@H+]1CCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1C	ZINC000013674062	506948940	/nfs/dbraw/zinc/94/89/40/506948940.db2.gz	DFSWHKWKCRSBAP-OAHLLOKOSA-N	1	1	369.487	2.836	40	5		FFBBMO
CC[C@@H]1CCCC[N@H+]1CCCNS(=O)(=O)Cc1cccc([N+](=O)[O-])c1	ZINC000216359106	523171465	/nfs/dbraw/zinc/17/14/65/523171465.db2.gz	SZIBAEGOUYLXCB-MRXNPFEDSA-N	1	1	369.487	2.669	40	5		FFBBMO
CC[NH+]1CCN(c2cc(NC(=O)C(C)C)c(Cl)cc2[N+](=O)[O-])CC1	ZINC000045891903	132375376	/nfs/dbraw/zinc/37/53/76/132375376.db2.gz	PWDCABGLBOHFTN-UHFFFAOYSA-N	1	1	354.838	2.985	40	5		FFBBMO
CC[C@@H]1CCCC[N@H+]1CCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000010544222	263366251	/nfs/dbraw/zinc/36/62/51/263366251.db2.gz	GFCKGNOZCOWVPA-CQSZACIVSA-N	1	1	355.460	2.528	40	5		FFBBMO
CCOc1cc([C@@H]([NH3+])c2nc(-c3ccccc3[N+](=O)[O-])n[nH]2)ccc1OC	ZINC000095534377	508197598	/nfs/dbraw/zinc/19/75/98/508197598.db2.gz	HBQFENCXNOLLNM-MRXNPFEDSA-N	1	1	369.381	2.835	40	5		FFBBMO
O=C(OCc1ccccc1C[NH+]1CCOCC1)c1ccc([N+](=O)[O-])cc1	ZINC000031948016	208020274	/nfs/dbraw/zinc/02/02/74/208020274.db2.gz	CQVWWUSDJLTREN-UHFFFAOYSA-N	1	1	356.378	2.784	40	5		FFBBMO
Cc1[nH+]ccn1-c1ccccc1CNS(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000044901701	208320266	/nfs/dbraw/zinc/32/02/66/208320266.db2.gz	LQLCAYMASUCKAI-UHFFFAOYSA-N	1	1	372.406	2.567	40	5		FFBBMO
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCC[N@@H+]1C[C@H](C)C[C@H](C)C1	ZINC000013648061	506948849	/nfs/dbraw/zinc/94/88/49/506948849.db2.gz	LRUOPTHSUAGSDL-OKILXGFUSA-N	1	1	369.487	2.550	40	5		FFBBMO
Cc1[nH+]ccn1-c1ccc(CNS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1	ZINC000038756370	208206121	/nfs/dbraw/zinc/20/61/21/208206121.db2.gz	PBXDHBKHLXUNBC-UHFFFAOYSA-N	1	1	372.406	2.567	40	5		FFBBMO
CC[C@@H]1CCCC[N@H+]1CCCNS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1	ZINC000013631937	220080793	/nfs/dbraw/zinc/08/07/93/220080793.db2.gz	KYLLWXKEKQQNHM-OAHLLOKOSA-N	1	1	369.487	2.836	40	5		FFBBMO
CC[C@H]1CCCC[N@H+]1CCCNS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1	ZINC000013631939	220080815	/nfs/dbraw/zinc/08/08/15/220080815.db2.gz	KYLLWXKEKQQNHM-HNNXBMFYSA-N	1	1	369.487	2.836	40	5		FFBBMO
Cc1ccc(C(=O)NCc2cccc(C[NH+]3CCOCC3)c2)cc1[N+](=O)[O-]	ZINC000047227559	507287479	/nfs/dbraw/zinc/28/74/79/507287479.db2.gz	ILVGOJXFIJXNRW-UHFFFAOYSA-N	1	1	369.421	2.665	40	5		FFBBMO
CCOc1ccc([C@@H]([NH3+])c2nc(-c3ccccc3[N+](=O)[O-])n[nH]2)cc1OC	ZINC000095534233	508197872	/nfs/dbraw/zinc/19/78/72/508197872.db2.gz	RDCKUSZUTWWTSA-MRXNPFEDSA-N	1	1	369.381	2.835	40	5		FFBBMO
CC[C@H]1CCCC[N@H+]1CCCNS(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000010544209	506746772	/nfs/dbraw/zinc/74/67/72/506746772.db2.gz	UPJIDWDBLUTLOC-AWEZNQCLSA-N	1	1	355.460	2.528	40	5		FFBBMO
Cc1[nH+]ccn1-c1ccccc1CNC(=O)Cc1ccccc1[N+](=O)[O-]	ZINC000044884343	506896045	/nfs/dbraw/zinc/89/60/45/506896045.db2.gz	UHDCLCOCKTVFLD-UHFFFAOYSA-N	1	1	350.378	2.948	40	5		FFBBMO
O=C(c1cccc([N+](=O)[O-])c1)N1CC[C@H]([N@H+]2CCc3ccccc3C2)C1	ZINC000408604042	513089031	/nfs/dbraw/zinc/08/90/31/513089031.db2.gz	CXZZIUYKFAIJQC-IBGZPJMESA-N	1	1	351.406	2.868	40	5		FFBBMO
O=C(c1ccc([N+](=O)[O-])cc1)N1CC[C@@H]([N@H+]2CCc3ccccc3C2)C1	ZINC000408604857	513088984	/nfs/dbraw/zinc/08/89/84/513088984.db2.gz	FNCQDWHAIDMFCB-LJQANCHMSA-N	1	1	351.406	2.868	40	5		FFBBMO
Cc1ccc(NC(=O)CN2CC[NH+](Cc3ccccc3)CC2)cc1[N+](=O)[O-]	ZINC000016445798	507090079	/nfs/dbraw/zinc/09/00/79/507090079.db2.gz	MZZWTTADGFWESJ-UHFFFAOYSA-N	1	1	368.437	2.660	40	5		FFBBMO
CCOc1ccc([C@@H]([NH3+])c2nc(-c3ccc([N+](=O)[O-])cc3)n[nH]2)cc1OC	ZINC000095534237	508197594	/nfs/dbraw/zinc/19/75/94/508197594.db2.gz	MHNDYUAFGXMHEJ-MRXNPFEDSA-N	1	1	369.381	2.835	40	5		FFBBMO
CCOc1ccc([C@H]([NH3+])c2nc(-c3ccccc3[N+](=O)[O-])n[nH]2)cc1OC	ZINC000095534232	508198150	/nfs/dbraw/zinc/19/81/50/508198150.db2.gz	RDCKUSZUTWWTSA-INIZCTEOSA-N	1	1	369.381	2.835	40	5		FFBBMO
CCOc1cc([C@H]([NH3+])c2nc(-c3ccc([N+](=O)[O-])cc3)n[nH]2)ccc1OC	ZINC000095534380	508197600	/nfs/dbraw/zinc/19/76/00/508197600.db2.gz	GOMJIXHWKZVWES-INIZCTEOSA-N	1	1	369.381	2.835	40	5		FFBBMO
CCc1nc(N)nc(N)c1-c1ccc(NCCCCCC[NH3+])c([N+](=O)[O-])c1	ZINC000033794845	506363900	/nfs/dbraw/zinc/36/39/00/506363900.db2.gz	RMCIAMGPYIRSIC-UHFFFAOYSA-N	1	1	373.461	2.710	40	5		FFBBMO
O=C(c1cccc([N+](=O)[O-])c1)N1CC[C@@H]([N@H+]2CCc3ccccc3C2)C1	ZINC000408604043	513089186	/nfs/dbraw/zinc/08/91/86/513089186.db2.gz	CXZZIUYKFAIJQC-LJQANCHMSA-N	1	1	351.406	2.868	40	5		FFBBMO
Cc1[nH+]ccn1-c1ccccc1CNS(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000020106892	527385340	/nfs/dbraw/zinc/38/53/40/527385340.db2.gz	FWDUVYOVHJIVJI-UHFFFAOYSA-N	1	1	372.406	2.567	40	5		FFBBMO