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(COc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc1)NC[C@@H]1CCCO1	ZINC000408607487	559221266	/nfs/dbraw/zinc/22/12/66/559221266.db2.gz	SPJJGXACIHDUDB-GPAKFWEMSA-N	-1	1	416.390	1.640	40	5		HDBBMM
O=C(Nc1cccc([N+](=O)[O-])c1)[C@H]1CC(=O)Nc2nc(N3CCCCC3)[n-]c(=O)c21	ZINC000020800119	527374752	/nfs/dbraw/zinc/37/47/52/527374752.db2.gz	FFUOXAFTTJHULD-ZDUSSCGKSA-N	-1	1	412.406	1.733	40	5		HDBBMM
Cc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCCC4)[n-]c(=O)c32)cc1[N+](=O)[O-]	ZINC000019961242	568586077	/nfs/dbraw/zinc/58/60/77/568586077.db2.gz	AWHHGKJENKKUOY-LBPRGKRZSA-N	-1	1	412.406	1.651	40	5		HDBBMM
O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H]1CC(=O)Nc2nc(N3CCCCC3)[n-]c(=O)c21	ZINC000020800107	527260770	/nfs/dbraw/zinc/26/07/70/527260770.db2.gz	OGOUVTDSLUUFAC-CYBMUJFWSA-N	-1	1	412.406	1.733	40	5		HDBBMM
O=C(C1=NO[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C([O-])=C12)c1ccc([N+](=O)[O-])cc1	ZINC000018206344	558833361	/nfs/dbraw/zinc/83/33/61/558833361.db2.gz	OHFWWHNIWSUOME-XJKSGUPXSA-N	-1	1	410.298	1.630	40	5		HDBBMM
CC(C)N1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3C[C@H](C)O[C@H](C)[C@H]32)C1=O	ZINC000102770888	560825282	/nfs/dbraw/zinc/82/52/82/560825282.db2.gz	UCPQMLNEVWWEOG-YINZYUKRSA-N	-1	1	416.434	1.606	40	5		HDBBMM
CC(=O)c1nn(-c2ccccc2[N+](=O)[O-])c2c(O)n(-c3ccccc3[N+](=O)[O-])c([O-])c12	ZINC000104497028	560851834	/nfs/dbraw/zinc/85/18/34/560851834.db2.gz	HQTBMWNSTCRTFD-RDJZCZTQSA-N	-1	1	423.341	1.826	40	5		HDBBMM
O=C(Nc1ccccc1[N+](=O)[O-])[C@H]1CC(=O)Nc2nc(N3CCCCC3)[n-]c(=O)c21	ZINC000022609943	568771799	/nfs/dbraw/zinc/77/17/99/568771799.db2.gz	LMKBPILYCXYRSX-NSHDSACASA-N	-1	1	412.406	1.733	40	5		HDBBMM
CNS(=O)(=O)c1ccc(C)c([N-]S(=O)(=O)c2ccc(F)c([N+](=O)[O-])c2)c1	ZINC000226862513	568824852	/nfs/dbraw/zinc/82/48/52/568824852.db2.gz	GRXCFLUOGMLYDE-UHFFFAOYSA-N	-1	1	403.413	1.751	40	5		HDBBMM
CC(C)N1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3C[C@H](C)O[C@@H](C)[C@H]32)C1=O	ZINC000009009579	132334918	/nfs/dbraw/zinc/33/49/18/132334918.db2.gz	UCPQMLNEVWWEOG-PUDLSGOKSA-N	-1	1	416.434	1.606	40	5		HDBBMM
O=C(C1=NO[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C([O-])=C12)c1ccc([N+](=O)[O-])cc1	ZINC000016400689	569041172	/nfs/dbraw/zinc/04/11/72/569041172.db2.gz	OHFWWHNIWSUOME-CZUORRHYSA-N	-1	1	410.298	1.630	40	5		HDBBMM
O=C(C1=NO[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C([O-])=C12)c1ccc([N+](=O)[O-])cc1	ZINC000104819155	560855048	/nfs/dbraw/zinc/85/50/48/560855048.db2.gz	OHFWWHNIWSUOME-CJNGLKHVSA-N	-1	1	410.298	1.630	40	5		HDBBMM
CCCN1C(=O)[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3C[C@@H](C)O[C@@H](C)[C@@H]32)C1=O	ZINC000009108954	132335817	/nfs/dbraw/zinc/33/58/17/132335817.db2.gz	XFCKPAHRJYWKFD-LPADPPLNSA-N	-1	1	416.434	1.608	40	5		HDBBMM
CCCN1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3C[C@@H](C)O[C@@H](C)[C@@H]32)C1=O	ZINC000009108953	132335785	/nfs/dbraw/zinc/33/57/85/132335785.db2.gz	XFCKPAHRJYWKFD-LLHLMSRXSA-N	-1	1	416.434	1.608	40	5		HDBBMM
CC(=O)c1nn(-c2ccccc2[N+](=O)[O-])c2c(O)n(-c3ccccc3[N+](=O)[O-])c([O-])c12	ZINC000104497014	560851816	/nfs/dbraw/zinc/85/18/16/560851816.db2.gz	HQTBMWNSTCRTFD-NVXWUHKLSA-N	-1	1	423.341	1.826	40	5		HDBBMM
Cc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCCC4)[n-]c(=O)c32)cc1[N+](=O)[O-]	ZINC000019961238	568586289	/nfs/dbraw/zinc/58/62/89/568586289.db2.gz	AWHHGKJENKKUOY-GFCCVEGCSA-N	-1	1	412.406	1.651	40	5		HDBBMM
COc1ccc(NC(=O)C(=O)c2c([O-])c3ccc(O)cc3oc2=O)c([N+](=O)[O-])c1	ZINC000005824123	557676452	/nfs/dbraw/zinc/67/64/52/557676452.db2.gz	UCKDPASPZJIABB-UHFFFAOYSA-N	-1	1	400.299	1.942	40	5		HDBBMM
O=C(Nc1cccc([N+](=O)[O-])c1)[C@@H]1CC(=O)Nc2nc(N3CCCCC3)[n-]c(=O)c21	ZINC000020800115	527375045	/nfs/dbraw/zinc/37/50/45/527375045.db2.gz	FFUOXAFTTJHULD-CYBMUJFWSA-N	-1	1	412.406	1.733	40	5		HDBBMM
CC(=O)c1nn(-c2ccccc2[N+](=O)[O-])c2c(O)n(-c3ccccc3[N+](=O)[O-])c([O-])c12	ZINC000104497019	560851797	/nfs/dbraw/zinc/85/17/97/560851797.db2.gz	HQTBMWNSTCRTFD-WBVHZDCISA-N	-1	1	423.341	1.826	40	5		HDBBMM
O=C(C1=NO[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C([O-])=C12)c1ccc([N+](=O)[O-])cc1	ZINC000104819158	560854992	/nfs/dbraw/zinc/85/49/92/560854992.db2.gz	OHFWWHNIWSUOME-BBRMVZONSA-N	-1	1	410.298	1.630	40	5		HDBBMM
CC(=O)c1nn(-c2ccccc2[N+](=O)[O-])c2c(O)n(-c3ccccc3[N+](=O)[O-])c([O-])c12	ZINC000104497022	560851804	/nfs/dbraw/zinc/85/18/04/560851804.db2.gz	HQTBMWNSTCRTFD-DOTOQJQBSA-N	-1	1	423.341	1.826	40	5		HDBBMM
O=C(CN1C(=O)SC(=C2SC(=O)[N-]C2=O)C1=O)Nc1cccc([N+](=O)[O-])c1	ZINC000065090534	569391176	/nfs/dbraw/zinc/39/11/76/569391176.db2.gz	ZUQVYSVZKCTQRE-MDZDMXLPSA-N	-1	1	408.373	1.423	40	5		HDBBMM
Cc1ccc(S(=O)(=O)[N-]c2ccc3nc4c(=O)n(C)c(=O)n(C)c4nc3c2)cc1	ZINC000005260168	557642338	/nfs/dbraw/zinc/64/23/38/557642338.db2.gz	ZLUYCFOZSNTFPW-UHFFFAOYSA-N	-1	1	411.443	1.290	40	5		HDBBMM
Cn1c2cc([N-]C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c([N+](=O)[O-])cc2n(C)c1=O	ZINC000408526457	559214963	/nfs/dbraw/zinc/21/49/63/559214963.db2.gz	CBAWEXGSPRUALR-UHFFFAOYSA-N	-1	1	416.306	1.854	40	5		HDBBMM
O=C(Nc1ccc([N+](=O)[O-])cc1)[C@H]1CC(=O)Nc2nc(N3CCCCC3)[n-]c(=O)c21	ZINC000020800111	527262244	/nfs/dbraw/zinc/26/22/44/527262244.db2.gz	OGOUVTDSLUUFAC-ZDUSSCGKSA-N	-1	1	412.406	1.733	40	5		HDBBMM
O=C(COc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc1)NC[C@H]1CCCO1	ZINC000408607490	559221339	/nfs/dbraw/zinc/22/13/39/559221339.db2.gz	SPJJGXACIHDUDB-LHRNQBEKSA-N	-1	1	416.390	1.640	40	5		HDBBMM
CCCN1C(=O)[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3C[C@@H](C)O[C@H](C)[C@@H]32)C1=O	ZINC000102785421	560827306	/nfs/dbraw/zinc/82/73/06/560827306.db2.gz	XFCKPAHRJYWKFD-OUMSGZHISA-N	-1	1	416.434	1.608	40	5		HDBBMM
O=C(CN1C(=O)SC(=C2SC(=O)[N-]C2=O)C1=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000065090532	569391202	/nfs/dbraw/zinc/39/12/02/569391202.db2.gz	ZGRXANCMLBFGFA-MDZDMXLPSA-N	-1	1	408.373	1.423	40	5		HDBBMM
O=C(Nc1ccccc1[N+](=O)[O-])[C@@H]1CC(=O)Nc2nc(N3CCCCC3)[n-]c(=O)c21	ZINC000022609939	568771625	/nfs/dbraw/zinc/77/16/25/568771625.db2.gz	LMKBPILYCXYRSX-LLVKDONJSA-N	-1	1	412.406	1.733	40	5		HDBBMM
CCCN1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3C[C@@H](C)O[C@H](C)[C@@H]32)C1=O	ZINC000102785419	560827274	/nfs/dbraw/zinc/82/72/74/560827274.db2.gz	XFCKPAHRJYWKFD-VIIZEREPSA-N	-1	1	416.434	1.608	40	5		HDBBMM