smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(C)CCNc1nc(Nc2cc(Cl)ccc2[N+](=O)[O-])cc(-c2ccccc2)n1	ZINC000328969958	569422872	/nfs/dbraw/zinc/42/28/72/569422872.db2.gz	DHIGNMIOOPTKCK-UHFFFAOYSA-N	0	3	412.881	3.266	40	5		HGBBHN
CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCNCC2)c([N+](=O)[O-])c1	ZINC000020154352	568590375	/nfs/dbraw/zinc/59/03/75/568590375.db2.gz	GYTUSYPJDFYEJK-UHFFFAOYSA-N	0	3	418.881	3.454	40	5		HGBBHN
CC(C)(C)NC(=O)COc1ccc(CNCCNc2ccc([N+](=O)[O-])cc2)cc1	ZINC000006858813	569154505	/nfs/dbraw/zinc/15/45/05/569154505.db2.gz	FYVAIWZYTBFIHD-UHFFFAOYSA-N	0	3	400.479	3.090	40	5		HGBBHN
O=C1C2ON(c3ccccc3)[C@H](c3ccncc3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	ZINC000102736317	560822381	/nfs/dbraw/zinc/82/23/81/560822381.db2.gz	AFCTZKYPTZBVGN-AQNXPRMDSA-N	0	3	416.393	3.041	40	5		HGBBHN
Cc1cc(OCC(=O)Nc2ccc(N3CCNCC3)c([N+](=O)[O-])c2)cc(C)c1Cl	ZINC000020154340	568590709	/nfs/dbraw/zinc/59/07/09/568590709.db2.gz	DCKJYXNJQXWBRK-UHFFFAOYSA-N	0	3	418.881	3.292	40	5		HGBBHN
O=[N+]([O-])c1ccc(NCCNCCOc2nonc2-c2ccccc2)c(Cl)c1	ZINC000059384048	568952399	/nfs/dbraw/zinc/95/23/99/568952399.db2.gz	KTBLBTVNKDKVMZ-UHFFFAOYSA-N	0	3	403.826	3.379	40	5		HGBBHN
O=C(Nc1ccc(N2CCNCC2)c([N+](=O)[O-])c1)c1ccccc1Br	ZINC000020154225	568590447	/nfs/dbraw/zinc/59/04/47/568590447.db2.gz	PDNUGECHFPKUEX-UHFFFAOYSA-N	0	3	405.252	3.019	40	5		HGBBHN
COc1cc([N+](=O)[O-])ccc1-c1ccc(C=Cc2nc(O)c([N+](=O)[O-])c(O)n2)o1	ZINC000409343596	560711923	/nfs/dbraw/zinc/71/19/23/560711923.db2.gz	HXPAIHOKWKBXLB-DAXSKMNVSA-N	0	3	400.303	3.143	40	5		HGBBHN
CN(C)CCOc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCOCC2)cc1	ZINC000225563449	568773814	/nfs/dbraw/zinc/77/38/14/568773814.db2.gz	INNCNYMWQVKJOQ-UHFFFAOYSA-N	0	3	413.474	3.222	40	5		HGBBHN
COc1ccc(Oc2cc([N+](=O)[O-])cc(N3C(=O)C4C5CCC(O5)C4C3=O)c2)cc1	ZINC000013960412	559034455	/nfs/dbraw/zinc/03/44/55/559034455.db2.gz	XNGUJDZEBTVAIX-RDGPPVDQSA-N	0	3	410.382	3.063	40	5		HGBBHN
O=C(CSc1ccc(Cl)cc1)Nc1ccc(N2CCNCC2)c([N+](=O)[O-])c1	ZINC000020154397	568590686	/nfs/dbraw/zinc/59/06/86/568590686.db2.gz	FISSZGRDXNOYPT-UHFFFAOYSA-N	0	3	406.895	3.389	40	5		HGBBHN
CCN(CCO)C[C@@H](C)Nc1ccc([N+](=O)[O-])c2sc3ccccc3c(=O)c12	ZINC000005840877	557677153	/nfs/dbraw/zinc/67/71/53/557677153.db2.gz	RCBZMNRNGFRNBY-CYBMUJFWSA-N	0	3	401.488	3.438	40	5		HGBBHN
COc1cc(OCC(=O)Nc2ccc(OC3CCN(C)CC3)cc2)ccc1[N+](=O)[O-]	ZINC000219830374	558302068	/nfs/dbraw/zinc/30/20/68/558302068.db2.gz	GTOFMZYUDPIEDI-UHFFFAOYSA-N	0	3	415.446	3.094	40	5		HGBBHN
CCN(CCO)CCNc1ccc(CO)c2sc3cc(Cl)ccc3c(=O)c12	ZINC000005010732	569255685	/nfs/dbraw/zinc/25/56/85/569255685.db2.gz	CTALNPUOYPMUNW-UHFFFAOYSA-N	0	3	406.935	3.287	40	5		HGBBHN
CCN(CCNc1ccc(CO)c2sc3ccccc3c(=O)c12)CC(C)(C)O	ZINC000005010737	557625425	/nfs/dbraw/zinc/62/54/25/557625425.db2.gz	QHXAKFDWYXSMJM-UHFFFAOYSA-N	0	3	400.544	3.412	40	5		HGBBHN
O=C(Nc1ccc(N2CCNCC2)c([N+](=O)[O-])c1)c1cccc(Br)c1	ZINC000020154226	568590485	/nfs/dbraw/zinc/59/04/85/568590485.db2.gz	YDVNXMQLHRGMQD-UHFFFAOYSA-N	0	3	405.252	3.019	40	5		HGBBHN
CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)CC1C(=O)Nc1cccc([N+](=O)[O-])c1	ZINC000020798549	568643824	/nfs/dbraw/zinc/64/38/24/568643824.db2.gz	RLLIYWPNNZNCFT-SFHVURJKSA-N	0	3	423.425	3.424	40	5		HGBBHN
CC(C)(C)c1ccc(OCC(=O)Nc2ccc(N3CCNCC3)c([N+](=O)[O-])c2)cc1	ZINC000020154329	568590436	/nfs/dbraw/zinc/59/04/36/568590436.db2.gz	XPJMEFVUFUBOAR-UHFFFAOYSA-N	0	3	412.490	3.319	40	5		HGBBHN
O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1CCC(N2CCc3ccccc3C2)CC1	ZINC000408610670	559221314	/nfs/dbraw/zinc/22/13/14/559221314.db2.gz	RHFBKHKGHDVRTK-UHFFFAOYSA-N	0	3	410.430	3.166	40	5		HGBBHN
O=C1C2ON(c3ccccc3)[C@H](c3cccnc3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	ZINC000102728720	560821276	/nfs/dbraw/zinc/82/12/76/560821276.db2.gz	SIPUPZSEKHAJRB-AQNXPRMDSA-N	0	3	416.393	3.041	40	5		HGBBHN
Cc1ccc(S(=O)(=O)NCc2ccccc2CN2CCCCC2)cc1[N+](=O)[O-]	ZINC000015360787	568881417	/nfs/dbraw/zinc/88/14/17/568881417.db2.gz	CDFQYMRISOZFMF-UHFFFAOYSA-N	0	3	403.504	3.368	40	5		HGBBHN
CCN(CCO)C[C@H](C)Nc1ccc([N+](=O)[O-])c2sc3ccccc3c(=O)c12	ZINC000004707077	557585260	/nfs/dbraw/zinc/58/52/60/557585260.db2.gz	RCBZMNRNGFRNBY-ZDUSSCGKSA-N	0	3	401.488	3.438	40	5		HGBBHN
CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)CC1C(=O)Nc1cccc([N+](=O)[O-])c1	ZINC000020798553	568643737	/nfs/dbraw/zinc/64/37/37/568643737.db2.gz	RLLIYWPNNZNCFT-GOSISDBHSA-N	0	3	423.425	3.424	40	5		HGBBHN
CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)CC1C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000020634775	568638612	/nfs/dbraw/zinc/63/86/12/568638612.db2.gz	MWURFSLMVQZCSL-GOSISDBHSA-N	0	3	423.425	3.424	40	5		HGBBHN
COc1cc(OCC(=O)NCc2ccccc2CN2CCCCC2)ccc1[N+](=O)[O-]	ZINC000224841874	569292268	/nfs/dbraw/zinc/29/22/68/569292268.db2.gz	RGFAHNOKYTTYIP-UHFFFAOYSA-N	0	3	413.474	3.285	40	5		HGBBHN
O=C1C2ON(c3ccccc3)[C@H](c3cccnc3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	ZINC000102728716	560821281	/nfs/dbraw/zinc/82/12/81/560821281.db2.gz	SIPUPZSEKHAJRB-ZCNNSNEGSA-N	0	3	416.393	3.041	40	5		HGBBHN
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCc1ccccc1CN1CCCCC1	ZINC000015360750	568881408	/nfs/dbraw/zinc/88/14/08/568881408.db2.gz	VJHVHUNPMRUULV-UHFFFAOYSA-N	0	3	403.504	3.368	40	5		HGBBHN
O=C(Nc1ccc(N2CCNCC2)c([N+](=O)[O-])c1)c1ccc(Br)cc1	ZINC000020154234	568590517	/nfs/dbraw/zinc/59/05/17/568590517.db2.gz	FAYQYFXTJAPOGZ-UHFFFAOYSA-N	0	3	405.252	3.019	40	5		HGBBHN
O=C1C2ON(c3ccccc3)[C@H](c3ccncc3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1	ZINC000102736314	560822410	/nfs/dbraw/zinc/82/24/10/560822410.db2.gz	AFCTZKYPTZBVGN-ZCNNSNEGSA-N	0	3	416.393	3.041	40	5		HGBBHN
CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)CC1C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000020634772	568638686	/nfs/dbraw/zinc/63/86/86/568638686.db2.gz	MWURFSLMVQZCSL-SFHVURJKSA-N	0	3	423.425	3.424	40	5		HGBBHN
COc1cc2ccccc2cc1C(=O)Nc1ccc(N2CCNCC2)c([N+](=O)[O-])c1	ZINC000020154253	568590459	/nfs/dbraw/zinc/59/04/59/568590459.db2.gz	JDODCYNUIKVORB-UHFFFAOYSA-N	0	3	406.442	3.419	40	5		HGBBHN
Cc1cc(C)c(OCC(=O)Nc2ccc(N3CCNCC3)c([N+](=O)[O-])c2)c(Cl)c1	ZINC000020154342	568590509	/nfs/dbraw/zinc/59/05/09/568590509.db2.gz	ZTGUWQVZVJJPEH-UHFFFAOYSA-N	0	3	418.881	3.292	40	5		HGBBHN
CN1CCC(Oc2ccc(NS(=O)(=O)Cc3cccc([N+](=O)[O-])c3)cc2)CC1	ZINC000217029308	568855036	/nfs/dbraw/zinc/85/50/36/568855036.db2.gz	USWKXJLTAVGDEN-UHFFFAOYSA-N	0	3	405.476	3.010	40	5		HGBBHN