smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])[C@H](C(Cl)=C(Cl)Cl)[N+](=O)[O-]	ZINC000003122193	342730651	/nfs/dbraw/zinc/73/06/51/342730651.db2.gz	QSJYGHMBSMVVJR-REOHCLBHSA-N	-1	2	234.422	1.602	50	30		BDEALM
O=C([O-])C(C(Cl)=C(Cl)Cl)[N+](=O)[O-]	ZINC000003122193	342730652	/nfs/dbraw/zinc/73/06/52/342730652.db2.gz	QSJYGHMBSMVVJR-REOHCLBHSA-N	-1	2	234.422	1.602	50	30		BDEALM
O=C([O-])[C@@H](C(Cl)=C(Cl)Cl)[N+](=O)[O-]	ZINC000003122192	383999351	/nfs/dbraw/zinc/99/93/51/383999351.db2.gz	QSJYGHMBSMVVJR-UWTATZPHSA-N	-1	2	234.422	1.602	50	30		BDEALM
O=C([O-])C(C(Cl)=C(Cl)Cl)[N+](=O)[O-]	ZINC000003122192	383999361	/nfs/dbraw/zinc/99/93/61/383999361.db2.gz	QSJYGHMBSMVVJR-UWTATZPHSA-N	-1	2	234.422	1.602	50	30		BDEALM
CC(=NN=C(C)C(Cl)=NO)C(Cl)=N[O-]	ZINC000252620664	364167688	/nfs/dbraw/zinc/16/76/88/364167688.db2.gz	MJGUZPNGYDQOOD-UHFFFAOYSA-N	-1	2	239.062	1.876	50	30		BDEALM
CSc1[nH]c(=O)c(C(=O)[O-])cc1C#N	ZINC000008664888	370346893	/nfs/dbraw/zinc/34/68/93/370346893.db2.gz	DHWIFHCOMJIINQ-UHFFFAOYSA-N	-1	2	210.214	1.079	50	30		BDEALM
C=CCOc1ccccc1[P@](=O)([O-])O	ZINC000009183698	388421892	/nfs/dbraw/zinc/42/18/92/388421892.db2.gz	NZIDPRXYQCDDEL-UHFFFAOYSA-N	-1	2	214.157	1.054	50	30		BDEALM
C=CCOc1ccccc1[P@@](=O)([O-])O	ZINC000009183698	388421897	/nfs/dbraw/zinc/42/18/97/388421897.db2.gz	NZIDPRXYQCDDEL-UHFFFAOYSA-N	-1	2	214.157	1.054	50	30		BDEALM
COc1cccc(-c2[nH]c(=O)[n-]c(=O)c2C#N)c1	ZINC000670425459	487476198	/nfs/dbraw/zinc/47/61/98/487476198.db2.gz	DWCUKGVZTPVDKZ-UHFFFAOYSA-N	-1	2	243.222	1.023	50	30		BDEALM
N#Cc1c(=O)[n-]c(O)cc1-c1ccncc1	ZINC000006494069	181073014	/nfs/dbraw/zinc/07/30/14/181073014.db2.gz	SHSJAEZNDFPADM-UHFFFAOYSA-N	-1	2	213.196	1.014	50	30		BDEALM
O=C([O-])c1cc(Cl)cc2c1NC(=O)C2=NO	ZINC000242592203	526345976	/nfs/dbraw/zinc/34/59/76/526345976.db2.gz	OMGJFJCTVNQMSJ-UHFFFAOYSA-N	-1	2	240.602	1.169	50	30		BDEALM
O/N=C(/CC[NH+]1CCOCC1)c1ccccc1	ZINC000012395624	384316727	/nfs/dbraw/zinc/31/67/27/384316727.db2.gz	ZAIKTKHMAIYBHA-YPKPFQOOSA-N	-1	2	234.299	1.587	50	30		BDEALM
CC1(C)CCc2c(c(C#N)c([O-])[nH]c2=O)C1	ZINC000091690685	167943977	/nfs/dbraw/zinc/94/39/77/167943977.db2.gz	HMAQVGUVSOKPSH-UHFFFAOYSA-N	-1	2	218.256	1.467	50	30		BDEALM
N#Cc1cc(Br)c(O)cc1C(=O)[O-]	ZINC000263625223	181082063	/nfs/dbraw/zinc/08/20/63/181082063.db2.gz	XVEVWHWCDCHDRK-UHFFFAOYSA-N	-1	2	242.028	1.725	50	30		BDEALM