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)c1ccc(-c2ccc(C(C)(C)C)cc2[N+](=O)[O-])cc1	ZINC000091693004	193093208	/nfs/dbraw/zinc/09/32/08/193093208.db2.gz	KJIBNMFWZIUIOK-UHFFFAOYSA-N	0	0	311.425	5.857	20	5		DKBDRN
C[C@H](Nc1ccc(-c2ccccc2)cc1)c1ccccc1[N+](=O)[O-]	ZINC000324851677	336265024	/nfs/dbraw/zinc/26/50/24/336265024.db2.gz	KMRFHJSYODHYST-HNNXBMFYSA-N	0	0	318.376	5.435	20	5		DKBDRN
C[C@@H](Nc1ccc(-c2ccccc2)cc1)c1ccccc1[N+](=O)[O-]	ZINC000324851679	336265055	/nfs/dbraw/zinc/26/50/55/336265055.db2.gz	KMRFHJSYODHYST-OAHLLOKOSA-N	0	0	318.376	5.435	20	5		DKBDRN
O=[N+]([O-])c1cc(CNc2ccc3oc4ccccc4c3c2)cs1	ZINC000390289051	333259501	/nfs/dbraw/zinc/25/95/01/333259501.db2.gz	OEEWVOXOJYDUDM-UHFFFAOYSA-N	0	0	324.361	5.168	20	5		DKBDRN
Cc1ccc(N[C@H](C)c2ccccc2[N+](=O)[O-])cc1C(F)(F)F	ZINC000390695154	333315622	/nfs/dbraw/zinc/31/56/22/333315622.db2.gz	REFQGEOTDFSHKV-LLVKDONJSA-N	0	0	324.302	5.095	20	5		DKBDRN
Cc1ccc(N[C@@H](C)c2ccccc2[N+](=O)[O-])cc1C(F)(F)F	ZINC000390695156	333315632	/nfs/dbraw/zinc/31/56/32/333315632.db2.gz	REFQGEOTDFSHKV-NSHDSACASA-N	0	0	324.302	5.095	20	5		DKBDRN
O=[N+]([O-])c1cccc(-c2nc(C3CCC(F)(F)CC3)cs2)c1	ZINC000430832667	338116506	/nfs/dbraw/zinc/11/65/06/338116506.db2.gz	IIANBNJWJPYHDD-UHFFFAOYSA-N	0	0	324.352	5.011	20	5		DKBDRN
O=[N+]([O-])c1ccccc1-c1nc(C2CCC(F)(F)CC2)cs1	ZINC000430839681	338116758	/nfs/dbraw/zinc/11/67/58/338116758.db2.gz	UJEJNELSMJKGNR-UHFFFAOYSA-N	0	0	324.352	5.011	20	5		DKBDRN
CC(C)c1nc(CS[C@H](C)c2ccccc2[N+](=O)[O-])cs1	ZINC000437256632	334039368	/nfs/dbraw/zinc/03/93/68/334039368.db2.gz	FILRQXYEPGZQSN-LLVKDONJSA-N	0	0	322.455	5.169	20	5		DKBDRN
CC(C)c1nc(CS[C@@H](C)c2ccccc2[N+](=O)[O-])cs1	ZINC000437256633	334039399	/nfs/dbraw/zinc/03/93/99/334039399.db2.gz	FILRQXYEPGZQSN-NSHDSACASA-N	0	0	322.455	5.169	20	5		DKBDRN
Cc1cscc1NC(=O)c1cc2ccccc2c2cccnc12	ZINC000439616706	338374717	/nfs/dbraw/zinc/37/47/17/338374717.db2.gz	XBUKLQIBRBQJPP-UHFFFAOYSA-N	0	0	318.401	5.010	20	5		DKBDRN
Cc1c(CNc2cccc(-c3cccs3)c2)cccc1[N+](=O)[O-]	ZINC000462232722	339074744	/nfs/dbraw/zinc/07/47/44/339074744.db2.gz	IQZNOGHMIAIEPK-UHFFFAOYSA-N	0	0	324.405	5.244	20	5		DKBDRN
COc1ccccc1[C@@H](C)S[C@H](C)c1cccc([N+](=O)[O-])c1	ZINC000463205202	339109355	/nfs/dbraw/zinc/10/93/55/339109355.db2.gz	LTDXXZZZDKKMAL-CHWSQXEVSA-N	0	0	317.410	5.159	20	5		DKBDRN
COc1ccccc1[C@H](C)S[C@H](C)c1cccc([N+](=O)[O-])c1	ZINC000463205203	339109357	/nfs/dbraw/zinc/10/93/57/339109357.db2.gz	LTDXXZZZDKKMAL-OLZOCXBDSA-N	0	0	317.410	5.159	20	5		DKBDRN
COc1ccccc1[C@@H](C)S[C@@H](C)c1cccc([N+](=O)[O-])c1	ZINC000463205204	339109445	/nfs/dbraw/zinc/10/94/45/339109445.db2.gz	LTDXXZZZDKKMAL-QWHCGFSZSA-N	0	0	317.410	5.159	20	5		DKBDRN
COc1ccccc1[C@H](C)S[C@@H](C)c1cccc([N+](=O)[O-])c1	ZINC000463205205	333179977	/nfs/dbraw/zinc/17/99/77/333179977.db2.gz	LTDXXZZZDKKMAL-STQMWFEESA-N	0	0	317.410	5.159	20	5		DKBDRN
COc1ccccc1[C@@H](C)S[C@H](C)c1ccccc1[N+](=O)[O-]	ZINC000463215289	339109847	/nfs/dbraw/zinc/10/98/47/339109847.db2.gz	UDAKQKYEQBVELH-CHWSQXEVSA-N	0	0	317.410	5.159	20	5		DKBDRN
COc1ccccc1[C@H](C)S[C@H](C)c1ccccc1[N+](=O)[O-]	ZINC000463215290	339109789	/nfs/dbraw/zinc/10/97/89/339109789.db2.gz	UDAKQKYEQBVELH-OLZOCXBDSA-N	0	0	317.410	5.159	20	5		DKBDRN
COc1ccccc1[C@@H](C)S[C@@H](C)c1ccccc1[N+](=O)[O-]	ZINC000463215291	333192159	/nfs/dbraw/zinc/19/21/59/333192159.db2.gz	UDAKQKYEQBVELH-QWHCGFSZSA-N	0	0	317.410	5.159	20	5		DKBDRN
COc1ccccc1[C@H](C)S[C@@H](C)c1ccccc1[N+](=O)[O-]	ZINC000463215292	333192128	/nfs/dbraw/zinc/19/21/28/333192128.db2.gz	UDAKQKYEQBVELH-STQMWFEESA-N	0	0	317.410	5.159	20	5		DKBDRN
C[C@@H](Nc1ccc2c3c(cccc31)CC2)c1ccccc1[N+](=O)[O-]	ZINC000463917546	339129078	/nfs/dbraw/zinc/12/90/78/339129078.db2.gz	YCWUGOXWPROWHV-CYBMUJFWSA-N	0	0	318.376	5.020	20	5		DKBDRN
C[C@H](Nc1ccc2c3c(cccc31)CC2)c1ccccc1[N+](=O)[O-]	ZINC000463917547	339129049	/nfs/dbraw/zinc/12/90/49/339129049.db2.gz	YCWUGOXWPROWHV-ZDUSSCGKSA-N	0	0	318.376	5.020	20	5		DKBDRN
C/C(=C/c1cccc([N+](=O)[O-])c1)CNc1cccc(C(F)F)c1	ZINC000468744680	339269666	/nfs/dbraw/zinc/26/96/66/339269666.db2.gz	NXMZTGPSPLLYCR-WQLSENKSSA-N	0	0	318.323	5.048	20	5		DKBDRN
C/C(=C\c1cccc([N+](=O)[O-])c1)CNc1cccc(C(F)F)c1	ZINC000468744681	335823425	/nfs/dbraw/zinc/82/34/25/335823425.db2.gz	NXMZTGPSPLLYCR-XYOKQWHBSA-N	0	0	318.323	5.048	20	5		DKBDRN
CCCC[C@H](C)N(C)C(=O)c1cc2ccccc2c2cccnc12	ZINC000485156807	339699277	/nfs/dbraw/zinc/69/92/77/339699277.db2.gz	DITWGBNCZXLBRX-HNNXBMFYSA-N	0	0	320.436	5.039	20	5		DKBDRN
C[C@H](SCCCCC(F)(F)F)c1ccccc1[N+](=O)[O-]	ZINC000507632975	340226827	/nfs/dbraw/zinc/22/68/27/340226827.db2.gz	CBEUFXLOLKJBNE-JTQLQIEISA-N	0	0	307.337	5.122	20	5		DKBDRN
C[C@@H](SCCCCC(F)(F)F)c1ccccc1[N+](=O)[O-]	ZINC000507632977	340226835	/nfs/dbraw/zinc/22/68/35/340226835.db2.gz	CBEUFXLOLKJBNE-SNVBAGLBSA-N	0	0	307.337	5.122	20	5		DKBDRN
C[C@H](SCCCCC(F)(F)F)c1cccc([N+](=O)[O-])c1	ZINC000507643990	340227196	/nfs/dbraw/zinc/22/71/96/340227196.db2.gz	MBROPEOQTISDKC-JTQLQIEISA-N	0	0	307.337	5.122	20	5		DKBDRN
C[C@@H](SCCCCC(F)(F)F)c1cccc([N+](=O)[O-])c1	ZINC000507643992	340227168	/nfs/dbraw/zinc/22/71/68/340227168.db2.gz	MBROPEOQTISDKC-SNVBAGLBSA-N	0	0	307.337	5.122	20	5		DKBDRN
CSc1cccc(NCc2ccc(C(C)C)c([N+](=O)[O-])c2)c1	ZINC000513577258	340414025	/nfs/dbraw/zinc/41/40/25/340414025.db2.gz	RZYGILWPMUSGRO-UHFFFAOYSA-N	0	0	316.426	5.052	20	5		DKBDRN
Oc1ccccc1SCc1nc2ccccc2c2ccccc12	ZINC000523377362	340622271	/nfs/dbraw/zinc/62/22/71/340622271.db2.gz	NHLMDVMQOGUEMJ-UHFFFAOYSA-N	0	0	317.413	5.386	20	5		DKBDRN
CCSCc1cccc(N[C@H](C)c2ccccc2[N+](=O)[O-])c1	ZINC000525244053	340696722	/nfs/dbraw/zinc/69/67/22/340696722.db2.gz	YNOIIEGDSZEEOO-CYBMUJFWSA-N	0	0	316.426	5.021	20	5		DKBDRN
CCSCc1cccc(N[C@@H](C)c2ccccc2[N+](=O)[O-])c1	ZINC000525244054	340696709	/nfs/dbraw/zinc/69/67/09/340696709.db2.gz	YNOIIEGDSZEEOO-ZDUSSCGKSA-N	0	0	316.426	5.021	20	5		DKBDRN
CC[C@H](Nc1ccc(CSC)cc1)c1cccc([N+](=O)[O-])c1	ZINC000540832017	340947628	/nfs/dbraw/zinc/94/76/28/340947628.db2.gz	GXHRFRPZKYFRPS-KRWDZBQOSA-N	0	0	316.426	5.021	20	5		DKBDRN
CC[C@H](Nc1ccc([N+](=O)[O-])c2cnccc12)c1ccc(C)cc1	ZINC000550300567	341314652	/nfs/dbraw/zinc/31/46/52/341314652.db2.gz	YRFXWXFAQFBHOS-KRWDZBQOSA-N	0	0	321.380	5.015	20	5		DKBDRN
CC[C@@H](Nc1ccc([N+](=O)[O-])c2cnccc12)c1ccc(C)cc1	ZINC000550300568	341314653	/nfs/dbraw/zinc/31/46/53/341314653.db2.gz	YRFXWXFAQFBHOS-QGZVFWFLSA-N	0	0	321.380	5.015	20	5		DKBDRN