smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1NC(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)N1	ZINC000005568290	204140372	/nfs/dbraw/zinc/14/03/72/204140372.db2.gz	IZMPRHGGCWQKJU-IZZDOVSWSA-N	0	1	378.138	2.798	40	5		GFBBMN
CCc1n[nH]c(-n2ccc3nc4ccn(-c5ccc(C)cc5)c(=O)c4cc3c2=O)n1	ZINC000040399129	205064499	/nfs/dbraw/zinc/06/44/99/205064499.db2.gz	UGRNAINSMGEPDJ-UHFFFAOYSA-N	0	1	398.426	2.679	40	5		GFBBMN
CCc1nc(-n2ccc3nc4ccn(-c5ccc(C)cc5)c(=O)c4cc3c2=O)n[nH]1	ZINC000040399129	205064500	/nfs/dbraw/zinc/06/45/00/205064500.db2.gz	UGRNAINSMGEPDJ-UHFFFAOYSA-N	0	1	398.426	2.679	40	5		GFBBMN
CCn1c2ccc(S(=O)(=O)Nc3ccc([N+](=O)[O-])cc3C)cc2oc1=O	ZINC000223350626	570225997	/nfs/dbraw/zinc/22/59/97/570225997.db2.gz	MZMJFISEZLITID-UHFFFAOYSA-N	0	1	377.378	2.632	40	5		GFBBMN
COc1cc([N+](=O)[O-])cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)c1O	ZINC000409229580	533132521	/nfs/dbraw/zinc/13/25/21/533132521.db2.gz	RLEZZEATDQOFGP-OVCLIPMQSA-N	0	1	383.360	2.710	40	5		GFBBMN
COc1ccc(C(=O)N2CC[C@H](N3CCc4ccccc4C3)C2)cc1[N+](=O)[O-]	ZINC000408609763	533311095	/nfs/dbraw/zinc/31/10/95/533311095.db2.gz	OQZGCABUBJDGGG-SFHVURJKSA-N	0	1	381.432	2.876	40	5		GFBBMN
CCN1CC[C@@](O)(c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2ccc([N+](=O)[O-])cc2)C1	ZINC000001652668	570326332	/nfs/dbraw/zinc/32/63/32/570326332.db2.gz	XVBUSJRKIWVZEM-AZUAARDMSA-N	0	1	399.403	2.915	40	5		GFBBMN
Cc1ccc(C(=O)NC(=O)C[C@H]2Sc3ccccc3NC2=O)c([N+](=O)[O-])c1	ZINC000001086629	570750714	/nfs/dbraw/zinc/75/07/14/570750714.db2.gz	OZBGLJKRZNJQMI-OAHLLOKOSA-N	0	1	385.401	2.663	40	5		GFBBMN
O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1CC[C@@H](N2CCc3ccccc3C2)C1	ZINC000408604942	231075973	/nfs/dbraw/zinc/07/59/73/231075973.db2.gz	FZECZRRVBPRFIE-QGZVFWFLSA-N	0	1	396.403	2.776	40	5		GFBBMN
COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nc(-c2ccncc2)n[nH]1	ZINC000408581471	533223899	/nfs/dbraw/zinc/22/38/99/533223899.db2.gz	IHPYRIAXOIBENI-UHFFFAOYSA-N	0	1	386.393	2.514	40	5		GFBBMN
CCOc1cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc([N+](=O)[O-])c1O	ZINC000409230769	528195678	/nfs/dbraw/zinc/19/56/78/528195678.db2.gz	GIFKNDKEVORPNN-UKTHLTGXSA-N	0	1	382.394	2.772	40	5		GFBBMN
CCOc1cc([N+](=O)[O-])cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)c1O	ZINC000409241977	528336435	/nfs/dbraw/zinc/33/64/35/528336435.db2.gz	ZPOMGVPMIDLDDU-OQLLNIDSSA-N	0	1	383.360	2.792	40	5		GFBBMN
COc1cc([N+](=O)[O-])cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)c1O	ZINC000409389477	533132959	/nfs/dbraw/zinc/13/29/59/533132959.db2.gz	BFGLMCMFMJKIPQ-APSNUPSMSA-N	0	1	397.412	2.696	40	5		GFBBMN
O=C([O-])CC[C@@H](c1ccccc1)[NH+]1CCN(C(=O)c2ccccc2[N+](=O)[O-])CC1	ZINC000408613612	231080829	/nfs/dbraw/zinc/08/08/29/231080829.db2.gz	YTTIHKSAPDLUTI-SFHVURJKSA-N	0	1	397.431	2.959	40	5		GFBBMN
Cc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1N1CCCC1=O	ZINC000005329573	206606571	/nfs/dbraw/zinc/60/65/71/206606571.db2.gz	GQPDQNDIFYWFJS-UHFFFAOYSA-N	0	1	375.406	2.831	40	5		GFBBMN
CCOc1cc(/C=C2/NC(=O)NC2=O)ccc1OCc1cccc([N+](=O)[O-])c1	ZINC000409039114	528195108	/nfs/dbraw/zinc/19/51/08/528195108.db2.gz	BMXNNBXYKQYOSW-OQLLNIDSSA-N	0	1	383.360	2.753	40	5		GFBBMN
O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1CC[C@H](N2CCc3ccccc3C2)C1	ZINC000408604941	231076421	/nfs/dbraw/zinc/07/64/21/231076421.db2.gz	FZECZRRVBPRFIE-KRWDZBQOSA-N	0	1	396.403	2.776	40	5		GFBBMN
CCn1c2cc(C)c(S(=O)(=O)Nc3ccc([N+](=O)[O-])cc3C)cc2oc1=O	ZINC000223359061	570226197	/nfs/dbraw/zinc/22/61/97/570226197.db2.gz	VVLFYJNIWXFKAJ-UHFFFAOYSA-N	0	1	391.405	2.940	40	5		GFBBMN
O=[N+]([O-])c1ccccc1S(=O)(=O)N[C@@H](CN1CCCC1)c1ccccc1	ZINC000030004425	206303869	/nfs/dbraw/zinc/30/38/69/206303869.db2.gz	PYNCWUSAPJIGMN-INIZCTEOSA-N	0	1	375.450	2.710	40	5		GFBBMN
COc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc([N+](=O)[O-])c1O	ZINC000409237431	533471347	/nfs/dbraw/zinc/47/13/47/533471347.db2.gz	WSLSZYPLXSYQEH-VGOFMYFVSA-N	0	1	383.360	2.710	40	5		GFBBMN
CCOc1cc([N+](=O)[O-])cc(/C=C2/SC(=O)N(CCCOC)C2=O)c1O	ZINC000409241021	528337053	/nfs/dbraw/zinc/33/70/53/528337053.db2.gz	MWUWZNNNWCRFPO-MDWZMJQESA-N	0	1	382.394	2.772	40	5		GFBBMN
CCOc1cc(/C=C2\NC(=O)N(Cc3ccccc3)C2=O)cc([N+](=O)[O-])c1O	ZINC000409193963	528197183	/nfs/dbraw/zinc/19/71/83/528197183.db2.gz	JACIUKUBRCGDTC-ZSOIEALJSA-N	0	1	383.360	2.792	40	5		GFBBMN
COc1cc(NC(=O)CSc2nc(-c3ccco3)n[nH]2)ccc1[N+](=O)[O-]	ZINC000408554885	532983436	/nfs/dbraw/zinc/98/34/36/532983436.db2.gz	GBNCVUGUUUTWJL-UHFFFAOYSA-N	0	1	375.366	2.712	40	5		GFBBMN
CCN1CC[C@](O)(c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)c2ccc([N+](=O)[O-])cc2)C1	ZINC000005845852	570796846	/nfs/dbraw/zinc/79/68/46/570796846.db2.gz	XVBUSJRKIWVZEM-ICSRJNTNSA-N	0	1	399.403	2.915	40	5		GFBBMN
Cc1ccc(C(=O)NC(=O)C[C@@H]2Sc3ccccc3NC2=O)c([N+](=O)[O-])c1	ZINC000001086628	209298377	/nfs/dbraw/zinc/29/83/77/209298377.db2.gz	OZBGLJKRZNJQMI-HNNXBMFYSA-N	0	1	385.401	2.663	40	5		GFBBMN
O=C([O-])CC[C@H](c1ccccc1)[NH+]1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1	ZINC000408611508	534495067	/nfs/dbraw/zinc/49/50/67/534495067.db2.gz	SOHAYORQBMTDJC-LJQANCHMSA-N	0	1	397.431	2.959	40	5		GFBBMN
Cc1ccc(-c2noc(CNS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)n2)cc1	ZINC000223771544	570325860	/nfs/dbraw/zinc/32/58/60/570325860.db2.gz	JMMHJGODEHBHFE-UHFFFAOYSA-N	0	1	388.405	2.740	40	5		GFBBMN
O=C(CN1C(=O)S/C(=C\c2ccco2)C1=O)Nc1ccc([N+](=O)[O-])cc1O	ZINC000016921177	221373488	/nfs/dbraw/zinc/37/34/88/221373488.db2.gz	DQZXWAPLXCATFN-QPEQYQDCSA-N	0	1	389.345	2.568	40	5		GFBBMN
Cc1c(NS(=O)(=O)c2cc3oc(=O)n(C)c3cc2Cl)cccc1[N+](=O)[O-]	ZINC000223348799	570224442	/nfs/dbraw/zinc/22/44/42/570224442.db2.gz	RCNTTWFPPWXJRG-UHFFFAOYSA-N	0	1	397.796	2.802	40	5		GFBBMN
COc1cc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(C(C)=O)cc1OC	ZINC000223251866	570986131	/nfs/dbraw/zinc/98/61/31/570986131.db2.gz	YKGIEOITSCGMNE-UHFFFAOYSA-N	0	1	380.378	2.615	40	5		GFBBMN
COc1cc([N+](=O)[O-])cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)c1O	ZINC000409074633	533131895	/nfs/dbraw/zinc/13/18/95/533131895.db2.gz	UGKFYIPSLNBHMK-VGOFMYFVSA-N	0	1	387.323	2.541	40	5		GFBBMN
CCc1n[nH]c(-n2ccc3nc4ccn(-c5ccccc5C)c(=O)c4cc3c2=O)n1	ZINC000040399131	570603083	/nfs/dbraw/zinc/60/30/83/570603083.db2.gz	MXHPSHWORDQPTI-UHFFFAOYSA-N	0	1	398.426	2.679	40	5		GFBBMN
CCc1nc(-n2ccc3nc4ccn(-c5ccccc5C)c(=O)c4cc3c2=O)n[nH]1	ZINC000040399131	570603084	/nfs/dbraw/zinc/60/30/84/570603084.db2.gz	MXHPSHWORDQPTI-UHFFFAOYSA-N	0	1	398.426	2.679	40	5		GFBBMN
COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(N2CCCC2=O)cc1	ZINC000007708100	221006821	/nfs/dbraw/zinc/00/68/21/221006821.db2.gz	DPGUECYXEIODBT-UHFFFAOYSA-N	0	1	391.405	2.531	40	5		GFBBMN
COc1cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)cc([N+](=O)[O-])c1O	ZINC000409033937	533470243	/nfs/dbraw/zinc/47/02/43/533470243.db2.gz	MRQRMQXWFOQPTO-ZROIWOOFSA-N	0	1	385.401	2.913	40	5		GFBBMN
CCn1c2cc(C)c(S(=O)(=O)Nc3ccc([N+](=O)[O-])cc3)cc2oc1=O	ZINC000223358982	570226012	/nfs/dbraw/zinc/22/60/12/570226012.db2.gz	ZIYLKTUYLDZJFN-UHFFFAOYSA-N	0	1	377.378	2.632	40	5		GFBBMN
CCc1n[nH]c(-n2ccc3nc4ccn(C5CCCCC5)c(=O)c4cc3c2=O)n1	ZINC000040399145	570602994	/nfs/dbraw/zinc/60/29/94/570602994.db2.gz	IRCCRRJQBOHBII-UHFFFAOYSA-N	0	1	390.447	2.886	40	5		GFBBMN
CCc1nc(-n2ccc3nc4ccn(C5CCCCC5)c(=O)c4cc3c2=O)n[nH]1	ZINC000040399145	570603000	/nfs/dbraw/zinc/60/30/00/570603000.db2.gz	IRCCRRJQBOHBII-UHFFFAOYSA-N	0	1	390.447	2.886	40	5		GFBBMN
Cc1cccc(-c2noc(CNS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)n2)c1	ZINC000223771463	206005703	/nfs/dbraw/zinc/00/57/03/206005703.db2.gz	QGPSGLYZQFXOHU-UHFFFAOYSA-N	0	1	388.405	2.740	40	5		GFBBMN
CCOc1cc(/C=C2/NC(=O)NC2=O)ccc1OCc1ccc([N+](=O)[O-])cc1	ZINC000409046490	528194435	/nfs/dbraw/zinc/19/44/35/528194435.db2.gz	KXJSOQJGKABPRW-OQLLNIDSSA-N	0	1	383.360	2.753	40	5		GFBBMN
COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nc(-c2ccccn2)n[nH]1	ZINC000408582209	533224690	/nfs/dbraw/zinc/22/46/90/533224690.db2.gz	MKJIVOFJRBBUIU-UHFFFAOYSA-N	0	1	386.393	2.514	40	5		GFBBMN
CCc1n[nH]c(-n2ccc3nc4ccn(-c5cccc(C)c5)c(=O)c4cc3c2=O)n1	ZINC000040399130	205063710	/nfs/dbraw/zinc/06/37/10/205063710.db2.gz	FYXPVUJRNZCRST-UHFFFAOYSA-N	0	1	398.426	2.679	40	5		GFBBMN
CCc1nc(-n2ccc3nc4ccn(-c5cccc(C)c5)c(=O)c4cc3c2=O)n[nH]1	ZINC000040399130	205063715	/nfs/dbraw/zinc/06/37/15/205063715.db2.gz	FYXPVUJRNZCRST-UHFFFAOYSA-N	0	1	398.426	2.679	40	5		GFBBMN
COc1cc([N+](=O)[O-])cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)c1O	ZINC000409232865	533132923	/nfs/dbraw/zinc/13/29/23/533132923.db2.gz	SOXNSVMPURLOPZ-OVCLIPMQSA-N	0	1	383.360	2.710	40	5		GFBBMN
CCn1c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2sc1=O	ZINC000225092471	553058367	/nfs/dbraw/zinc/05/83/67/553058367.db2.gz	GDPORFBLPJHRLN-UHFFFAOYSA-N	0	1	379.419	2.792	40	5		GFBBMN
COc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc([N+](=O)[O-])c1O	ZINC000409223209	533471063	/nfs/dbraw/zinc/47/10/63/533471063.db2.gz	DLBRRVOYCJTUAM-VGOFMYFVSA-N	0	1	383.360	2.710	40	5		GFBBMN
COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nc(-c2ccco2)n[nH]1	ZINC000408583130	533224920	/nfs/dbraw/zinc/22/49/20/533224920.db2.gz	RUGPBRCAOGINGJ-UHFFFAOYSA-N	0	1	375.366	2.712	40	5		GFBBMN
COc1ccc(C(=O)N2CC[C@@H](N3CCc4ccccc4C3)C2)cc1[N+](=O)[O-]	ZINC000408609761	533310750	/nfs/dbraw/zinc/31/07/50/533310750.db2.gz	OQZGCABUBJDGGG-GOSISDBHSA-N	0	1	381.432	2.876	40	5		GFBBMN
CCn1c2ccc(S(=O)(=O)Nc3cc([N+](=O)[O-])ccc3C)cc2oc1=O	ZINC000019936848	210308854	/nfs/dbraw/zinc/30/88/54/210308854.db2.gz	XHHQCTRJUKRXSN-UHFFFAOYSA-N	0	1	377.378	2.632	40	5		GFBBMN
Cc1c(NS(=O)(=O)c2cc3oc(=O)[nH]c3cc2Cl)cccc1[N+](=O)[O-]	ZINC000135683548	551388318	/nfs/dbraw/zinc/38/83/18/551388318.db2.gz	GKWZGMHMTHUZCQ-UHFFFAOYSA-N	0	1	383.769	2.792	40	5		GFBBMN
CCn1c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2sc1=O	ZINC000225092412	553058389	/nfs/dbraw/zinc/05/83/89/553058389.db2.gz	JSSUSGYHGOXREU-UHFFFAOYSA-N	0	1	379.419	2.792	40	5		GFBBMN
O=C([O-])CC[C@@H](c1ccccc1)[NH+]1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1	ZINC000408611506	231080108	/nfs/dbraw/zinc/08/01/08/231080108.db2.gz	SOHAYORQBMTDJC-IBGZPJMESA-N	0	1	397.431	2.959	40	5		GFBBMN
COc1ccc(NC(=O)CSc2nc(-c3ccccn3)n[nH]2)c([N+](=O)[O-])c1	ZINC000408581191	534086178	/nfs/dbraw/zinc/08/61/78/534086178.db2.gz	HLAIVLLKOWXHLG-UHFFFAOYSA-N	0	1	386.393	2.514	40	5		GFBBMN
O=C([O-])CC[C@H](c1ccccc1)[NH+]1CCN(C(=O)c2ccccc2[N+](=O)[O-])CC1	ZINC000408613611	534494502	/nfs/dbraw/zinc/49/45/02/534494502.db2.gz	YTTIHKSAPDLUTI-GOSISDBHSA-N	0	1	397.431	2.959	40	5		GFBBMN
COc1cc([N+](=O)[O-])cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)c1O	ZINC000409020878	533131839	/nfs/dbraw/zinc/13/18/39/533131839.db2.gz	VAEPORPYPCUQNB-VGOFMYFVSA-N	0	1	387.323	2.541	40	5		GFBBMN
COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc(-c2ccccn2)n[nH]1	ZINC000408580579	533139977	/nfs/dbraw/zinc/13/99/77/533139977.db2.gz	CPPBZBPCFCBOCK-UHFFFAOYSA-N	0	1	386.393	2.514	40	5		GFBBMN
COc1cc(NC(=O)CSc2nc(-c3ccncc3)n[nH]2)ccc1[N+](=O)[O-]	ZINC000408557590	532983516	/nfs/dbraw/zinc/98/35/16/532983516.db2.gz	PAXDKJWOJJUXCW-UHFFFAOYSA-N	0	1	386.393	2.514	40	5		GFBBMN
Cc1ccccc1-c1noc(CNS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)n1	ZINC000223596195	570322353	/nfs/dbraw/zinc/32/23/53/570322353.db2.gz	DDAWXKLHVTZVNM-UHFFFAOYSA-N	0	1	388.405	2.740	40	5		GFBBMN
Cc1cc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc1N1CCCC1=O	ZINC000005329305	570553137	/nfs/dbraw/zinc/55/31/37/570553137.db2.gz	KMEPBWRZBSEULL-UHFFFAOYSA-N	0	1	375.406	2.831	40	5		GFBBMN
COc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc([N+](=O)[O-])c1O	ZINC000409096537	533471537	/nfs/dbraw/zinc/47/15/37/533471537.db2.gz	LJIWAGMUKGNJMT-AWNIVKPZSA-N	0	1	387.323	2.541	40	5		GFBBMN
O=C1NC(=O)/C(=C\c2ccc(-c3cc([N+](=O)[O-])ccc3Br)o2)N1	ZINC000005568370	551098361	/nfs/dbraw/zinc/09/83/61/551098361.db2.gz	ASBFTTGFTNKKAZ-IZZDOVSWSA-N	0	1	378.138	2.798	40	5		GFBBMN