smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[N+]12CCC(CC1)[C@H](c1nc(N)no1)C2	ZINC000040466583	717127505	/nfs/dbraw/zinc/12/75/05/717127505.db2.gz	ODQCFEYFDRBIIB-ZLJRZNNWSA-N	1	0	209.273	0.606	1	5		BCBFRO
NC(=[NH2+])n1cc2cccc([N+](=O)[O-])c2n1	ZINC000003871238	181196921	/nfs/dbraw/zinc/19/69/21/181196921.db2.gz	GFYAZUABYOOPCN-UHFFFAOYSA-N	1	0	205.177	0.686	1	5	in-vivo	BCBFRO
CN1C(=O)N(Cl)[C@](C)(C[N+](C)(C)C)C1=O	ZINC000069058884	172969152	/nfs/dbraw/zinc/96/91/52/172969152.db2.gz	FICIOZBBNIRYKY-SECBINFHSA-N	1	0	234.707	0.499	1	5		BCBFRO
CN1C=CN(CC[N+](C)(C)C)/C1=C/N=O	ZINC000209141891	717161148	/nfs/dbraw/zinc/16/11/48/717161148.db2.gz	ANTZMHGJHNIQSP-MDZDMXLPSA-N	1	0	211.289	0.977	1	5		BCBFRO
[NH3+][C@H]1CO[C@@H](c2ccc([N+](=O)[O-])cc2)OC1	ZINC000101965758	181656439	/nfs/dbraw/zinc/65/64/39/181656439.db2.gz	KITRMISGIRRUFX-CZMCAQCFSA-N	1	0	224.216	0.968	1	5		BCBFRO
COC1=NO[C@@]2(C1)C[N+]1(C)CCC2CC1	ZINC000073291804	174014200	/nfs/dbraw/zinc/01/42/00/174014200.db2.gz	DVUOFEKQISWFPX-QDYJBQRPSA-N	1	0	211.285	0.976	1	5		BCBFRO
COCCOC(=O)NCC[N+](C)(C)C	ZINC000071281305	174343828	/nfs/dbraw/zinc/34/38/28/174343828.db2.gz	XMXJUVPFDQDEIR-UHFFFAOYSA-O	1	0	205.278	0.065	1	5		BCBFRO
COCCOCCOCC[N+]1(C)CCCC1	ZINC000006519723	174359321	/nfs/dbraw/zinc/35/93/21/174359321.db2.gz	KCAISQRZFPTKMH-UHFFFAOYSA-N	1	0	232.344	0.906	1	5		BCBFRO
COCCOCCOC[C@@H]1CCC[N+]1(C)C	ZINC000006519775	174359962	/nfs/dbraw/zinc/35/99/62/174359962.db2.gz	LYEMJXXVZNOFIF-LBPRGKRZSA-N	1	0	232.344	0.905	1	5		BCBFRO
C[C@@H]1O[C@H]([C@@H]2CCC[N+]2(C)C)C[S@]1=O	ZINC000013683914	717109311	/nfs/dbraw/zinc/10/93/11/717109311.db2.gz	DAXFFIHSDRDSKA-YCWTYVPXSA-N	1	0	218.342	0.719	1	5		BCBFRO
C[N+]1(CCNC(=O)CN=O)CCCCC1	ZINC000169689206	717156815	/nfs/dbraw/zinc/15/68/15/717156815.db2.gz	HBKUPBDMPCSNGD-UHFFFAOYSA-O	1	0	214.289	0.500	1	5		BCBFRO
CC1(C)OC[C@@H](C[N+](C)(C)CCO)O1	ZINC000028021141	717115128	/nfs/dbraw/zinc/11/51/28/717115128.db2.gz	FNWDFZULLVCZCE-SECBINFHSA-N	1	0	204.290	0.207	1	5		BCBFRO
CC[NH2+]C[C@H](O)c1ccc(N)c([N+](=O)[O-])c1	ZINC000005499567	170122951	/nfs/dbraw/zinc/12/29/51/170122951.db2.gz	PZAKUZQJPGDNIX-JTQLQIEISA-N	1	0	225.248	0.820	1	5		BCBFRO
COC1=NO[C@]2(C1)C[N+]1(C)CCC2CC1	ZINC000073291807	174014599	/nfs/dbraw/zinc/01/45/99/174014599.db2.gz	DVUOFEKQISWFPX-DMLGSKKGSA-N	1	0	211.285	0.976	1	5		BCBFRO
CC1(C)OC[C@H](C[N+](C)(C)CCO)O1	ZINC000029480818	717119171	/nfs/dbraw/zinc/11/91/71/717119171.db2.gz	FNWDFZULLVCZCE-VIFPVBQESA-N	1	0	204.290	0.207	1	5		BCBFRO
C[C@@H]1O[C@H]([C@H]2CCC[N+]2(C)C)C[S@]1=O	ZINC000013683876	176485378	/nfs/dbraw/zinc/48/53/78/176485378.db2.gz	DAXFFIHSDRDSKA-RBQUTUCGSA-N	1	0	218.342	0.719	1	5		BCBFRO
CN1C=CN(CC[N+](C)(C)C)/C1=C\N=O	ZINC000148145619	717153678	/nfs/dbraw/zinc/15/36/78/717153678.db2.gz	ANTZMHGJHNIQSP-KTKRTIGZSA-N	1	0	211.289	0.977	1	5		BCBFRO
O=[N+]([O-])c1ccc(N2CC[C@H]3C[NH2+][C@H]3C2)cn1	ZINC000035080260	132337576	/nfs/dbraw/zinc/33/75/76/132337576.db2.gz	OBAMBLJKDDEQNH-WPRPVWTQSA-N	1	0	234.259	0.788	1	5		BCBFRO
O=[N+]([O-])c1ccc(N2CC[C@@H]3C[NH2+][C@@H]3C2)cn1	ZINC000035080301	132337653	/nfs/dbraw/zinc/33/76/53/132337653.db2.gz	OBAMBLJKDDEQNH-PSASIEDQSA-N	1	0	234.259	0.788	1	5		BCBFRO
COCCOC(=O)N1CC[N+](C)(C)CC1	ZINC000071280999	174343718	/nfs/dbraw/zinc/34/37/18/174343718.db2.gz	QNPRVIWDOWJWMV-UHFFFAOYSA-N	1	0	217.289	0.161	1	5		BCBFRO
C[N+]1(C)CCN([P@@]2(=O)NCCCO2)CC1	ZINC000040565600	717127405	/nfs/dbraw/zinc/12/74/05/717127405.db2.gz	NZMOIYSUFAOJKF-OAHLLOKOSA-N	1	0	234.260	0.496	1	5		BCBFRO
CN1C(=O)N(Cl)[C@@](C)(C[N+](C)(C)C)C1=O	ZINC000069058879	717132848	/nfs/dbraw/zinc/13/28/48/717132848.db2.gz	FICIOZBBNIRYKY-VIFPVBQESA-N	1	0	234.707	0.499	1	5		BCBFRO
COc1nsnc1OCC[N+](C)(C)C	ZINC000103261334	175417959	/nfs/dbraw/zinc/41/79/59/175417959.db2.gz	PNPVHPJDVGLEKC-UHFFFAOYSA-N	1	0	218.302	0.632	1	5		BCBFRO
C[N+]1(C)CCN(C(=O)C(F)(F)F)CC1	ZINC000027641253	717114844	/nfs/dbraw/zinc/11/48/44/717114844.db2.gz	FUPARMURUCEUOZ-UHFFFAOYSA-N	1	0	211.207	0.467	1	5		BCBFRO
COCCOCCOC(=O)NCC[N+](C)(C)C	ZINC000071295656	174359261	/nfs/dbraw/zinc/35/92/61/174359261.db2.gz	AHAFTPIXUUMSLG-UHFFFAOYSA-O	1	0	249.331	0.082	1	5		BCBFRO
C[C@H]1O[C@@H]([C@@H]2CCC[N+]2(C)C)C[S@]1=O	ZINC000013683906	177409973	/nfs/dbraw/zinc/40/99/73/177409973.db2.gz	DAXFFIHSDRDSKA-RZGXBDKHSA-N	1	0	218.342	0.719	1	5		BCBFRO
C[N+]1(C)[C@@H]2CC[C@H]1C[C@@]1(CC(CO)=NO1)C2	ZINC000103040811	717146219	/nfs/dbraw/zinc/14/62/19/717146219.db2.gz	JBWCULUTJOKQIF-ZSBIGDGJSA-N	1	0	225.312	0.895	1	5		BCBFRO
CC[NH2+]C[C@@H](O)c1ccc(N)c([N+](=O)[O-])c1	ZINC000005499570	170119803	/nfs/dbraw/zinc/11/98/03/170119803.db2.gz	PZAKUZQJPGDNIX-SNVBAGLBSA-N	1	0	225.248	0.820	1	5		BCBFRO
C[N+](C)(C)CCN1C(=O)c2ccccc2C1=O	ZINC000039298360	717126824	/nfs/dbraw/zinc/12/68/24/717126824.db2.gz	HIRINICXCIVFTP-UHFFFAOYSA-N	1	0	233.291	0.989	3	5		BCBFRO
COCCOCCOC[C@H]1CCC[N+]1(C)C	ZINC000006519761	174359545	/nfs/dbraw/zinc/35/95/45/174359545.db2.gz	LYEMJXXVZNOFIF-GFCCVEGCSA-N	1	0	232.344	0.905	1	5		BCBFRO
C[C@@H]1O[C@H]([C@@H]2CCC[N+]2(C)C)C[S@@]1=O	ZINC000013683910	176485888	/nfs/dbraw/zinc/48/58/88/176485888.db2.gz	DAXFFIHSDRDSKA-MAGOMRGPSA-N	1	0	218.342	0.719	1	5		BCBFRO
C[N+]12CCC(CC1)[C@@H](c1nc(N)no1)C2	ZINC000040466585	188118600	/nfs/dbraw/zinc/11/86/00/188118600.db2.gz	ODQCFEYFDRBIIB-PSVZYIBISA-N	1	0	209.273	0.606	1	5		BCBFRO
C(CN1CC[N+]2(CCCC2)CC1)C1OCCO1	ZINC000029325594	717118436	/nfs/dbraw/zinc/11/84/36/717118436.db2.gz	GJQQIYHYPINSRX-UHFFFAOYSA-N	1	0	241.355	0.676	1	5		BCBFRO
C[N+]1(C)CCN([P@]2(=O)NCCCO2)CC1	ZINC000040565602	177488263	/nfs/dbraw/zinc/48/82/63/177488263.db2.gz	NZMOIYSUFAOJKF-HNNXBMFYSA-N	1	0	234.260	0.496	1	5		BCBFRO
C[C@H]1O[C@@H]([C@@H]2CCC[N+]2(C)C)C[S@@]1=O	ZINC000013683902	717109246	/nfs/dbraw/zinc/10/92/46/717109246.db2.gz	DAXFFIHSDRDSKA-LFNDISMMSA-N	1	0	218.342	0.719	1	5		BCBFRO
C[C@@H]1O[C@H]([C@H]2CCC[N+]2(C)C)C[S@@]1=O	ZINC000013683872	717109237	/nfs/dbraw/zinc/10/92/37/717109237.db2.gz	DAXFFIHSDRDSKA-DLVJRCHESA-N	1	0	218.342	0.719	1	5		BCBFRO
Nc1ccc(NCCC[NH3+])c([N+](=O)[O-])c1	ZINC000169327545	181383535	/nfs/dbraw/zinc/38/35/35/181383535.db2.gz	QXSCNLAYQJIVDC-UHFFFAOYSA-N	1	0	210.237	0.938	1	5		BCBFRO
[NH3+]CCCOc1ccc(CO)cc1[N+](=O)[O-]	ZINC000169328772	181385057	/nfs/dbraw/zinc/38/50/57/181385057.db2.gz	ZHXYBIAJPRPITJ-UHFFFAOYSA-N	1	0	226.232	0.815	1	5		BCBFRO