smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(Cn2c(NCCO)cc(=O)n(C)c2=O)cc1[N+](=O)[O-]	ZINC000012649398	210234148	/nfs/dbraw/zinc/23/41/48/210234148.db2.gz	GUDIAFFENVXUOX-UHFFFAOYSA-N	0	0	350.331	-0.084	10	5		FBBERN
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Sc1ccc([N+](=O)[O-])cc1	ZINC000013515325	483630407	/nfs/dbraw/zinc/63/04/07/483630407.db2.gz	XXHJAPWYKMBYHF-KSTCHIGDSA-N	0	0	358.372	-0.369	10	5		FBBERN
COC(=O)c1nn(-c2nc([N+](=O)[O-])nn2C)c(C(=O)OC)c1[N+](=O)[O-]	ZINC000039248527	203779044	/nfs/dbraw/zinc/77/90/44/203779044.db2.gz	CFXZDAYDKLDPFV-UHFFFAOYSA-N	0	0	355.223	-0.610	10	5		FBBERN
CCn1c(=O)c2c(c3c(c4c2c(=O)n(CC)c4=O)c(=O)n(CC)c3=O)c1=O	ZINC000040177124	208241394	/nfs/dbraw/zinc/24/13/94/208241394.db2.gz	QRSSUGHRBPDAIP-UHFFFAOYSA-N	0	0	369.333	-0.915	10	5		FBBERN
CN1CCN(N=c2nc[nH]c(NN3CCN(C)CC3)c2[N+](=O)[O-])CC1	ZINC000040623439	208258062	/nfs/dbraw/zinc/25/80/62/208258062.db2.gz	SETRXSDBIVBCDM-UHFFFAOYSA-N	0	0	351.415	-0.467	10	5		FBBERN
CN1C[C@H](NC(=O)CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1=O	ZINC000116588308	483484502	/nfs/dbraw/zinc/48/45/02/483484502.db2.gz	IKOBRSRQUNEUNS-SECBINFHSA-N	0	0	356.360	-0.780	10	5		FBBERN
CN1C[C@@H](NC(=O)CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1=O	ZINC000116588310	483484651	/nfs/dbraw/zinc/48/46/51/483484651.db2.gz	IKOBRSRQUNEUNS-VIFPVBQESA-N	0	0	356.360	-0.780	10	5		FBBERN
CC(=O)N1CCO[C@@H](CNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])C1	ZINC000116883521	483846876	/nfs/dbraw/zinc/84/68/76/483846876.db2.gz	HFBFQERRSPMRJY-JTQLQIEISA-N	0	0	358.376	-0.099	10	5		FBBERN
CC(=O)N1CCO[C@H](CNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])C1	ZINC000116883523	483846881	/nfs/dbraw/zinc/84/68/81/483846881.db2.gz	HFBFQERRSPMRJY-SNVBAGLBSA-N	0	0	358.376	-0.099	10	5		FBBERN
COCCOCCS(=O)(=O)c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]	ZINC000116884324	484789108	/nfs/dbraw/zinc/78/91/08/484789108.db2.gz	OJHCJGHFUHAITQ-UHFFFAOYSA-N	0	0	368.389	-0.321	10	5		FBBERN
Cc1nc([N+](=O)[O-])cn1CC(=O)N1CCN(c2ccc3nncn3n2)CC1	ZINC000136377754	243181124	/nfs/dbraw/zinc/18/11/24/243181124.db2.gz	LDKSPJRQDQGCMD-UHFFFAOYSA-N	0	0	371.361	-0.114	10	5		FBBERN
O=C(CCn1cc([N+](=O)[O-])cn1)N1CCN(c2ccc3nncn3n2)CC1	ZINC000136420684	243183380	/nfs/dbraw/zinc/18/33/80/243183380.db2.gz	UPDASYWKTMAKJV-UHFFFAOYSA-N	0	0	371.361	-0.032	10	5		FBBERN
O=C(Cn1cc([N+](=O)[O-])cn1)N1CCN(c2ccc3nncn3n2)CC1	ZINC000172350094	243207410	/nfs/dbraw/zinc/20/74/10/243207410.db2.gz	ZWGSBGXGOMCAHY-UHFFFAOYSA-N	0	0	357.334	-0.422	10	5		FBBERN
O=[N+]([O-])c1cnn(C[C@H](O)CN2CCN(c3ccc4nncn4n3)CC2)c1	ZINC000174781454	485142272	/nfs/dbraw/zinc/14/22/72/485142272.db2.gz	CFZWCZIZIXJYBT-CYBMUJFWSA-N	0	0	373.377	-0.588	10	5		FBBERN
CC[N@H+](CC(=O)[O-])C1CC(NC(=O)Cn2cc([N+](=O)[O-])ccc2=O)C1	ZINC000262854931	243338731	/nfs/dbraw/zinc/33/87/31/243338731.db2.gz	XXXYMVNPPGRVNX-UHFFFAOYSA-N	0	0	352.347	-0.190	10	5		FBBERN
O=[N+]([O-])N(CC(Cl)([N+](=O)[O-])[N+](=O)[O-])CC(Cl)([N+](=O)[O-])[N+](=O)[O-]	ZINC000584657350	483838163	/nfs/dbraw/zinc/83/81/63/483838163.db2.gz	IGFJDACOLPFELW-UHFFFAOYSA-N	0	0	367.014	-0.628	10	5		FBBERN
CNc1nc2cc(C(=O)OC)c([N+](=O)[O-])cc2n1S(=O)(=O)N(C)C	ZINC000584659264	484223861	/nfs/dbraw/zinc/22/38/61/484223861.db2.gz	BCCDXCWWFMQZEN-UHFFFAOYSA-N	0	0	357.348	0.427	10	5		FBBERN
CNc1nc2cc([N+](=O)[O-])c(C(=O)OC)cc2n1S(=O)(=O)N(C)C	ZINC000584659633	484223546	/nfs/dbraw/zinc/22/35/46/484223546.db2.gz	MWWASUUJFCFRGB-UHFFFAOYSA-N	0	0	357.348	0.427	10	5		FBBERN