smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)(C)OC(=O)N1CCN(C(=[NH2+])Nc2ncccc2[N+](=O)[O-])CC1	ZINC000225243012	537543334	/nfs/dbraw/zinc/54/33/34/537543334.db2.gz	VAERLAUDKXBGND-UHFFFAOYSA-N	1	1	350.379	1.889	40	5		FDBBMO
O=[N+]([O-])c1cccc(-c2noc([C@@H]3C[C@@H](O)C[N@H+]3C3CCOCC3)n2)c1	ZINC000015674863	206315945	/nfs/dbraw/zinc/31/59/45/206315945.db2.gz	XMNWIZLXMWGDDY-CABCVRRESA-N	1	1	360.370	1.932	40	5	biogenic,in-vitro	FDBBMO
O=C(CSCc1ccc([N+](=O)[O-])cc1)NCCC[NH+]1CCOCC1	ZINC000408577185	570568829	/nfs/dbraw/zinc/56/88/29/570568829.db2.gz	WZXGWPNKCPBYSN-UHFFFAOYSA-N	1	1	353.444	1.667	40	5		FDBBMO
Cc1ccc([N+](=O)[O-])cc1N1C(=O)C[C@@H]([N@@H+]2CCCC[C@H]2CCO)C1=O	ZINC000251154662	571271798	/nfs/dbraw/zinc/27/17/98/571271798.db2.gz	MNIUEVQXDXPSJX-XJKSGUPXSA-N	1	1	361.398	1.772	40	5		FDBBMO
Cc1ccc([N+](=O)[O-])cc1N1C(=O)C[C@@H]([N@H+]2CCCC[C@H]2CCO)C1=O	ZINC000251154662	571271799	/nfs/dbraw/zinc/27/17/99/571271799.db2.gz	MNIUEVQXDXPSJX-XJKSGUPXSA-N	1	1	361.398	1.772	40	5		FDBBMO
Cc1ccc([N+](=O)[O-])cc1N1C(=O)C[C@@H]([N@@H+]2CCCC[C@@H]2CCO)C1=O	ZINC000008570052	263355883	/nfs/dbraw/zinc/35/58/83/263355883.db2.gz	MNIUEVQXDXPSJX-CZUORRHYSA-N	1	1	361.398	1.772	40	5		FDBBMO
Cc1ccc([N+](=O)[O-])cc1N1C(=O)C[C@@H]([N@H+]2CCCC[C@@H]2CCO)C1=O	ZINC000008570052	263355886	/nfs/dbraw/zinc/35/58/86/263355886.db2.gz	MNIUEVQXDXPSJX-CZUORRHYSA-N	1	1	361.398	1.772	40	5		FDBBMO
C[NH+]1CCN(C(=O)C2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)CC1	ZINC000045855661	522177809	/nfs/dbraw/zinc/17/78/09/522177809.db2.gz	DGGVWFFVTGBTRV-UHFFFAOYSA-N	1	1	360.414	1.221	40	5		FDBBMO
Cc1ccc(N2C(=O)C[C@H]([N@@H+]3CCCC[C@@H]3CCO)C2=O)cc1[N+](=O)[O-]	ZINC000017074392	518774642	/nfs/dbraw/zinc/77/46/42/518774642.db2.gz	XGBDYBVRNXTPPD-CJNGLKHVSA-N	1	1	361.398	1.772	40	5		FDBBMO
Cc1ccc(N2C(=O)C[C@H]([N@H+]3CCCC[C@@H]3CCO)C2=O)cc1[N+](=O)[O-]	ZINC000017074392	518774646	/nfs/dbraw/zinc/77/46/46/518774646.db2.gz	XGBDYBVRNXTPPD-CJNGLKHVSA-N	1	1	361.398	1.772	40	5		FDBBMO
O=C(C[N@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1)Nc1ccc([N+](=O)[O-])cc1	ZINC000035325297	519603047	/nfs/dbraw/zinc/60/30/47/519603047.db2.gz	FDOYPGUBVMTRDR-UONOGXRCSA-N	1	1	368.393	1.814	40	5		FDBBMO
O=C(C[N@@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1)Nc1ccc([N+](=O)[O-])cc1	ZINC000035325297	519603056	/nfs/dbraw/zinc/60/30/56/519603056.db2.gz	FDOYPGUBVMTRDR-UONOGXRCSA-N	1	1	368.393	1.814	40	5		FDBBMO
Cc1ccc([N+](=O)[O-])cc1N1C(=O)C[C@H]([N@@H+]2CCCC[C@@H]2CCO)C1=O	ZINC000021122940	263382723	/nfs/dbraw/zinc/38/27/23/263382723.db2.gz	MNIUEVQXDXPSJX-CJNGLKHVSA-N	1	1	361.398	1.772	40	5		FDBBMO
Cc1ccc([N+](=O)[O-])cc1N1C(=O)C[C@H]([N@H+]2CCCC[C@@H]2CCO)C1=O	ZINC000021122940	263382728	/nfs/dbraw/zinc/38/27/28/263382728.db2.gz	MNIUEVQXDXPSJX-CJNGLKHVSA-N	1	1	361.398	1.772	40	5		FDBBMO
Cc1ccc([N+](=O)[O-])cc1N1C(=O)C[C@H]([N@@H+]2CCCC[C@H]2CCO)C1=O	ZINC000251154656	571271801	/nfs/dbraw/zinc/27/18/01/571271801.db2.gz	MNIUEVQXDXPSJX-BBRMVZONSA-N	1	1	361.398	1.772	40	5		FDBBMO
Cc1ccc([N+](=O)[O-])cc1N1C(=O)C[C@H]([N@H+]2CCCC[C@H]2CCO)C1=O	ZINC000251154656	571271802	/nfs/dbraw/zinc/27/18/02/571271802.db2.gz	MNIUEVQXDXPSJX-BBRMVZONSA-N	1	1	361.398	1.772	40	5		FDBBMO
O=[N+]([O-])c1ccc(NCCC[NH+]2CCOCC2)cc1N1CCOCC1	ZINC000022388143	263386373	/nfs/dbraw/zinc/38/63/73/263386373.db2.gz	ZRVDQBDOPHVQJA-UHFFFAOYSA-N	1	1	350.419	1.566	40	5		FDBBMO
Cc1ccc(N2C(=O)C[C@@H]([N@@H+]3CCCC[C@@H]3CCO)C2=O)cc1[N+](=O)[O-]	ZINC000105330658	525502255	/nfs/dbraw/zinc/50/22/55/525502255.db2.gz	XGBDYBVRNXTPPD-CZUORRHYSA-N	1	1	361.398	1.772	40	5		FDBBMO
Cc1ccc(N2C(=O)C[C@@H]([N@H+]3CCCC[C@@H]3CCO)C2=O)cc1[N+](=O)[O-]	ZINC000105330658	525502256	/nfs/dbraw/zinc/50/22/56/525502256.db2.gz	XGBDYBVRNXTPPD-CZUORRHYSA-N	1	1	361.398	1.772	40	5		FDBBMO
O=c1cccc2n1C[C@H]1C[C@@H]2C[N@@H+](C[C@H](O)c2ccc([N+](=O)[O-])cc2)C1	ZINC000033935500	519591910	/nfs/dbraw/zinc/59/19/10/519591910.db2.gz	XDDIETTXSKTQLA-JOQOYGCGSA-N	1	1	355.394	1.909	40	5		FDBBMO
O=c1cccc2n1C[C@H]1C[C@@H]2C[N@@H+](C[C@@H](O)c2ccc([N+](=O)[O-])cc2)C1	ZINC000169480261	525625367	/nfs/dbraw/zinc/62/53/67/525625367.db2.gz	XDDIETTXSKTQLA-JCKWVBRZSA-N	1	1	355.394	1.909	40	5		FDBBMO
Cc1ccc(N2C(=O)C[C@H]([N@@H+]3CCCC[C@H]3CCO)C2=O)cc1[N+](=O)[O-]	ZINC000250927541	571271621	/nfs/dbraw/zinc/27/16/21/571271621.db2.gz	XGBDYBVRNXTPPD-BBRMVZONSA-N	1	1	361.398	1.772	40	5		FDBBMO
Cc1ccc(N2C(=O)C[C@H]([N@H+]3CCCC[C@H]3CCO)C2=O)cc1[N+](=O)[O-]	ZINC000250927541	571271623	/nfs/dbraw/zinc/27/16/23/571271623.db2.gz	XGBDYBVRNXTPPD-BBRMVZONSA-N	1	1	361.398	1.772	40	5		FDBBMO
Cc1ccc(N2C(=O)C[C@@H]([N@@H+]3CCCC[C@H]3CCO)C2=O)cc1[N+](=O)[O-]	ZINC000250927544	571271651	/nfs/dbraw/zinc/27/16/51/571271651.db2.gz	XGBDYBVRNXTPPD-XJKSGUPXSA-N	1	1	361.398	1.772	40	5		FDBBMO
Cc1ccc(N2C(=O)C[C@@H]([N@H+]3CCCC[C@H]3CCO)C2=O)cc1[N+](=O)[O-]	ZINC000250927544	571271652	/nfs/dbraw/zinc/27/16/52/571271652.db2.gz	XGBDYBVRNXTPPD-XJKSGUPXSA-N	1	1	361.398	1.772	40	5		FDBBMO
CN1CC[NH+](CCCNC(=O)CSCc2ccc([N+](=O)[O-])cc2)CC1	ZINC000013672992	220082073	/nfs/dbraw/zinc/08/20/73/220082073.db2.gz	KFMYJUUWGNKLRZ-UHFFFAOYSA-N	1	1	366.487	1.582	40	5		FDBBMO