smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCOC[C@@H]32)C(=O)N1Cc1ccccc1	ZINC000009123228	132305049	/nfs/dbraw/zinc/30/50/49/132305049.db2.gz	OMAILDRIPQYTJF-XMSQKQJNSA-N	-1	1	436.424	1.621	50	5		IDBAMM
O=C(c1nn(-c2cc(Cl)ccc2[N+](=O)[O-])cc1[O-])N1CCN(C[C@@H]2CCOC2)CC1	ZINC000242284681	569210765	/nfs/dbraw/zinc/21/07/65/569210765.db2.gz	YIXBHRHGOUCCKF-ZDUSSCGKSA-N	-1	1	435.868	1.934	50	5		IDBAMM
CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2cccc([N+](=O)[O-])c2)c2c(nc(N)[n-]c2=O)N1	ZINC000008439393	569464262	/nfs/dbraw/zinc/46/42/62/569464262.db2.gz	CFROSEDAMXYLOG-UKRRQHHQSA-N	-1	1	427.417	1.814	50	5		IDBAMM
COc1cccc(C2=NOC3=C([O-])N(c4ccc([N+](=O)[O-])cc4OC)C(=O)[C@@H]23)c1OC	ZINC000102557424	557358855	/nfs/dbraw/zinc/35/88/55/557358855.db2.gz	LULKPPQXBCOLNF-MAUKXSAKSA-N	-1	1	427.369	1.913	50	5		IDBAMM
COc1ccc(C2=NOC3=C([O-])N(c4cc([N+](=O)[O-])ccc4OC)C(=O)[C@H]23)cc1OC	ZINC000104128490	557450759	/nfs/dbraw/zinc/45/07/59/557450759.db2.gz	UWFOXJYVQARMGP-SJLPKXTDSA-N	-1	1	427.369	1.913	50	5		IDBAMM
Cc1nn(CC(=O)OCC(=O)[N-]C(=O)c2ccc(OC(F)F)cc2)c(C)c1[N+](=O)[O-]	ZINC000003401672	569449739	/nfs/dbraw/zinc/44/97/39/569449739.db2.gz	RIGKZHIULMUYCM-UHFFFAOYSA-N	-1	1	426.332	1.509	50	5		IDBAMM
O=c1[n-]c(=S)[nH]c2c1[C@H](c1cc([N+](=O)[O-])c(N3CCOCC3)cc1N1CCOCC1)O2	ZINC000013523705	132349199	/nfs/dbraw/zinc/34/91/99/132349199.db2.gz	URWSGDPPIZGQRJ-INIZCTEOSA-N	-1	1	447.473	1.496	50	5		IDBAMM
CN1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccccc4)C[C@@H]32)C1=O	ZINC000009433924	536322797	/nfs/dbraw/zinc/32/27/97/536322797.db2.gz	SOSQBHQEJXJWKA-XMSQKQJNSA-N	-1	1	435.440	1.541	50	5		IDBAMM
COc1ccc(C2=NOC3=C([O-])N(c4ccc([N+](=O)[O-])cc4OC)C(=O)[C@@H]23)cc1OC	ZINC000103521437	557438380	/nfs/dbraw/zinc/43/83/80/557438380.db2.gz	XYCWHSAQRUUPMK-FUHWJXTLSA-N	-1	1	427.369	1.913	50	5		IDBAMM
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(OCC(=O)N2CCOCC2)cc1	ZINC000015919292	563018324	/nfs/dbraw/zinc/01/83/24/563018324.db2.gz	SYFKRGVEMPYMFV-UHFFFAOYSA-N	-1	1	435.458	1.942	50	5		IDBAMM
COc1ccc(S(=O)(=O)[N-]c2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1[N+](=O)[O-]	ZINC000009714967	569562903	/nfs/dbraw/zinc/56/29/03/569562903.db2.gz	FYLNHMOXPOGMDZ-UHFFFAOYSA-N	-1	1	429.476	1.963	50	5		IDBAMM
COc1ccc(C2=NOC3=C([O-])N(c4ccc([N+](=O)[O-])cc4OC)C(=O)[C@H]23)cc1OC	ZINC000101272790	557268926	/nfs/dbraw/zinc/26/89/26/557268926.db2.gz	XYCWHSAQRUUPMK-AEFFLSMTSA-N	-1	1	427.369	1.913	50	5		IDBAMM
COC(=O)CNC(=O)Cc1ccc([N-]S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1	ZINC000058055121	569446231	/nfs/dbraw/zinc/44/62/31/569446231.db2.gz	UFZSBBUGSCXZKG-UHFFFAOYSA-N	-1	1	441.849	1.881	50	5		IDBAMM
O=c1[n-]c(=S)[nH]c2c1Cc1c(N3CCOCC3)cc(N3CCOCC3)c([N+](=O)[O-])c1O2	ZINC000059442722	556801190	/nfs/dbraw/zinc/80/11/90/556801190.db2.gz	RCVUHNYCSIKMGD-UHFFFAOYSA-N	-1	1	447.473	1.710	50	5		IDBAMM
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cccc([N+](=O)[O-])c2)c2c(nc(N)[n-]c2=O)N1	ZINC000008439389	569464284	/nfs/dbraw/zinc/46/42/84/569464284.db2.gz	CFROSEDAMXYLOG-ZFWWWQNUSA-N	-1	1	427.417	1.814	50	5		IDBAMM
O=C1[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCOC[C@@H]32)C(=O)N1Cc1ccccc1	ZINC000009123231	132305046	/nfs/dbraw/zinc/30/50/46/132305046.db2.gz	OMAILDRIPQYTJF-GCJKJVERSA-N	-1	1	436.424	1.621	50	5		IDBAMM
COc1ccc(C2=NOC3=C([O-])N(c4cc([N+](=O)[O-])ccc4OC)C(=O)[C@H]23)cc1OC	ZINC000100831977	557190671	/nfs/dbraw/zinc/19/06/71/557190671.db2.gz	UWFOXJYVQARMGP-AEFFLSMTSA-N	-1	1	427.369	1.913	50	5		IDBAMM
COc1ccc(C2=NOC3=C([O-])N(c4cc([N+](=O)[O-])ccc4OC)C(=O)[C@@H]23)cc1OC	ZINC000104128489	557450644	/nfs/dbraw/zinc/45/06/44/557450644.db2.gz	UWFOXJYVQARMGP-FUHWJXTLSA-N	-1	1	427.369	1.913	50	5		IDBAMM
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cccc([N+](=O)[O-])c2)c2c(nc(N)[n-]c2=O)N1	ZINC000008439390	569464293	/nfs/dbraw/zinc/46/42/93/569464293.db2.gz	CFROSEDAMXYLOG-DZGCQCFKSA-N	-1	1	427.417	1.814	50	5		IDBAMM
COc1ccc(S(=O)(=O)[N-]c2cc(S(=O)(=O)N(C)C)ccc2C)cc1[N+](=O)[O-]	ZINC000009791602	569568219	/nfs/dbraw/zinc/56/82/19/569568219.db2.gz	OZRMCHGKTGIXML-UHFFFAOYSA-N	-1	1	429.476	1.963	50	5		IDBAMM
O=C1[N-]C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccc(F)cc4)C[C@H]32)C(=O)N1	ZINC000009488463	132319260	/nfs/dbraw/zinc/31/92/60/132319260.db2.gz	VTHRZLDSQBPMMM-KRWDZBQOSA-N	-1	1	439.403	1.338	50	5		IDBAMM
COc1ccc(C2=NOC3=C([O-])N(c4ccc([N+](=O)[O-])cc4OC)C(=O)[C@H]23)cc1OC	ZINC000103521435	557438371	/nfs/dbraw/zinc/43/83/71/557438371.db2.gz	XYCWHSAQRUUPMK-SJLPKXTDSA-N	-1	1	427.369	1.913	50	5		IDBAMM
CCOC(=O)[C@@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)[N-]C(=O)N(C)C3=O)[C@H]2C1	ZINC000245324896	569503314	/nfs/dbraw/zinc/50/33/14/569503314.db2.gz	BXQJZILBJOAUSY-PLTJGGDTSA-N	-1	1	430.417	1.198	50	5		IDBAMM
O=C1[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCOC[C@H]32)C(=O)N1Cc1ccccc1	ZINC000013730663	132354220	/nfs/dbraw/zinc/35/42/20/132354220.db2.gz	OMAILDRIPQYTJF-PGRDOPGGSA-N	-1	1	436.424	1.621	50	5		IDBAMM
CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1OCC(=O)N1CCOCC1	ZINC000009295546	569520380	/nfs/dbraw/zinc/52/03/80/569520380.db2.gz	VLBUTXDEDNDDGR-GQCTYLIASA-N	-1	1	446.416	1.190	50	5		IDBAMM
CN1C(=O)[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccccc4)C[C@@H]32)C1=O	ZINC000009433925	536322968	/nfs/dbraw/zinc/32/29/68/536322968.db2.gz	SOSQBHQEJXJWKA-GCJKJVERSA-N	-1	1	435.440	1.541	50	5		IDBAMM
Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NCCC(=O)N(C)C)cc2)cc1[N+](=O)[O-]	ZINC000032937120	556679124	/nfs/dbraw/zinc/67/91/24/556679124.db2.gz	MKGIVMHYNSRABF-UHFFFAOYSA-N	-1	1	434.474	1.912	50	5		IDBAMM
COc1cc(/C=C2\NC(=S)[N-]C2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000013546244	556695826	/nfs/dbraw/zinc/69/58/26/556695826.db2.gz	KVXWSZAFQMAXRK-DHZHZOJOSA-N	-1	1	435.439	1.716	50	5		IDBAMM
CC(=O)N1N=C(c2c([O-])[nH]c(=O)n(Cc3ccccc3)c2=O)C[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000101455823	557286355	/nfs/dbraw/zinc/28/63/55/557286355.db2.gz	YAPLPKSOEYQWEP-SFHVURJKSA-N	-1	1	449.423	1.896	50	5		IDBAMM
CCOC(=O)[C@@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(C)C3=O)[C@H]2C1	ZINC000245324895	569503347	/nfs/dbraw/zinc/50/33/47/569503347.db2.gz	BXQJZILBJOAUSY-CVWILIBFSA-N	-1	1	430.417	1.198	50	5		IDBAMM
O=C1[N-]C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccccc4F)C[C@H]32)C(=O)N1	ZINC000009267132	132311987	/nfs/dbraw/zinc/31/19/87/132311987.db2.gz	XTIHMOYCXGKWGX-KRWDZBQOSA-N	-1	1	439.403	1.338	50	5		IDBAMM
CN1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccccc4)C[C@H]32)C1=O	ZINC000229901313	556406676	/nfs/dbraw/zinc/40/66/76/556406676.db2.gz	SOSQBHQEJXJWKA-PGRDOPGGSA-N	-1	1	435.440	1.541	50	5		IDBAMM
CC(=O)N1N=C(c2c([O-])[nH]c(=O)n(Cc3ccccc3)c2=O)C[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000101456388	557287113	/nfs/dbraw/zinc/28/71/13/557287113.db2.gz	MGVSOPQPOJOCGG-SFHVURJKSA-N	-1	1	449.423	1.896	50	5		IDBAMM
COc1ccc(C2=NOC3=C([O-])N(c4ccc([N+](=O)[O-])cc4OC)C(=O)[C@@H]23)cc1OC	ZINC000103521439	557438429	/nfs/dbraw/zinc/43/84/29/557438429.db2.gz	XYCWHSAQRUUPMK-WMZOPIPTSA-N	-1	1	427.369	1.913	50	5		IDBAMM
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2C(c3cccc(OC)c3OC)=NOC2=C1[O-]	ZINC000104136550	557451089	/nfs/dbraw/zinc/45/10/89/557451089.db2.gz	VIMZKSWSPLNAGX-MAUKXSAKSA-N	-1	1	427.369	1.913	50	5		IDBAMM
O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)cc1	ZINC000006089035	568821794	/nfs/dbraw/zinc/82/17/94/568821794.db2.gz	QKDJIWFOEATBPK-UHFFFAOYSA-N	-1	1	435.443	1.986	50	5		IDBAMM
O=C1OCCN1c1ccc(S(=O)(=O)[N-]c2nc(CCc3ccco3)n[nH]2)cc1[N+](=O)[O-]	ZINC000225693355	569407227	/nfs/dbraw/zinc/40/72/27/569407227.db2.gz	MNLKUTXAASAFEF-UHFFFAOYSA-N	-1	1	448.417	1.849	50	5		IDBAMM
CC(C)(C)NS(=O)(=O)c1ccc(=N[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])[nH]c1	ZINC000032092739	569459654	/nfs/dbraw/zinc/45/96/54/569459654.db2.gz	HNNMVHXNYPBZIL-UHFFFAOYSA-N	-1	1	429.480	1.372	50	5		IDBAMM
CC1CCC(NS(=O)(=O)c2ccc(-n3cc(Cl)c(=O)[n-]c3=O)c([N+](=O)[O-])c2)CC1	ZINC000072307677	556562149	/nfs/dbraw/zinc/56/21/49/556562149.db2.gz	DOCZMOODSRFTKP-UHFFFAOYSA-N	-1	1	442.881	1.944	50	5		IDBAMM
CC(=O)N1N=C(c2c([O-])[nH]c(=O)n(Cc3ccccc3)c2=O)C[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000101456391	557287285	/nfs/dbraw/zinc/28/72/85/557287285.db2.gz	MGVSOPQPOJOCGG-GOSISDBHSA-N	-1	1	449.423	1.896	50	5		IDBAMM
COc1ccc(C2=NOC3=C([O-])N(c4cc([N+](=O)[O-])ccc4OC)C(=O)[C@@H]23)cc1OC	ZINC000104128483	557450716	/nfs/dbraw/zinc/45/07/16/557450716.db2.gz	UWFOXJYVQARMGP-WMZOPIPTSA-N	-1	1	427.369	1.913	50	5		IDBAMM
O=C1[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCOC[C@H]32)C(=O)N1Cc1ccccc1	ZINC000230030693	569418235	/nfs/dbraw/zinc/41/82/35/569418235.db2.gz	OMAILDRIPQYTJF-AVRDEDQJSA-N	-1	1	436.424	1.826	50	5		IDBAMM
CN1C(=O)[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccccc4)C[C@H]32)C1=O	ZINC000229901305	556406668	/nfs/dbraw/zinc/40/66/68/556406668.db2.gz	SOSQBHQEJXJWKA-AVRDEDQJSA-N	-1	1	435.440	1.541	50	5		IDBAMM
CC(=O)N1N=C(c2c([O-])[nH]c(=O)n(Cc3ccccc3)c2=O)C[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000101455828	557286239	/nfs/dbraw/zinc/28/62/39/557286239.db2.gz	YAPLPKSOEYQWEP-GOSISDBHSA-N	-1	1	449.423	1.896	50	5		IDBAMM
Cc1[nH]c(=O)sc1S(=O)(=O)[N-]CCNc1ccc(Br)cc1[N+](=O)[O-]	ZINC000095943709	569375721	/nfs/dbraw/zinc/37/57/21/569375721.db2.gz	XJHAMYFDYHISGB-UHFFFAOYSA-N	-1	1	437.297	1.806	50	5		IDBAMM
O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]N=c1ccc(S(=O)(=O)N2CCCC2)c[nH]1	ZINC000032093336	569459690	/nfs/dbraw/zinc/45/96/90/569459690.db2.gz	XAKMYIIOBQABLC-UHFFFAOYSA-N	-1	1	427.464	1.080	50	5		IDBAMM
Cc1cccc(N2CCN3c4ccc([N+](=O)[O-])cc4CC4(C(=O)[N-]C(=O)NC4=O)[C@@H]3C2)c1C	ZINC000016976690	569168569	/nfs/dbraw/zinc/16/85/69/569168569.db2.gz	KBIBAPSUHHWJRS-IBGZPJMESA-N	-1	1	449.467	1.815	50	5		IDBAMM
O=C(c1nn(-c2cc(Cl)ccc2[N+](=O)[O-])cc1[O-])N1CCN(C[C@H]2CCOC2)CC1	ZINC000242284680	569210734	/nfs/dbraw/zinc/21/07/34/569210734.db2.gz	YIXBHRHGOUCCKF-CYBMUJFWSA-N	-1	1	435.868	1.934	50	5		IDBAMM
CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2cccc([N+](=O)[O-])c2)c2c(nc(N)[n-]c2=O)N1	ZINC000008439392	569464275	/nfs/dbraw/zinc/46/42/75/569464275.db2.gz	CFROSEDAMXYLOG-HIFRSBDPSA-N	-1	1	427.417	1.814	50	5		IDBAMM
O=c1[n-]c(=S)[nH]c2c1[C@@H](c1cc([N+](=O)[O-])c(N3CCOCC3)cc1N1CCOCC1)O2	ZINC000013523709	132349259	/nfs/dbraw/zinc/34/92/59/132349259.db2.gz	URWSGDPPIZGQRJ-MRXNPFEDSA-N	-1	1	447.473	1.496	50	5		IDBAMM
CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1OCC(=O)N1CCCC1	ZINC000016688904	520620978	/nfs/dbraw/zinc/62/09/78/520620978.db2.gz	HESCEDCXXDIULS-SOFGYWHQSA-N	-1	1	430.417	1.954	50	5		IDBAMM
O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1ccc(S(=O)(=O)Nc2ncccn2)cc1	ZINC000002749179	569419924	/nfs/dbraw/zinc/41/99/24/569419924.db2.gz	SQJJWHIEDQQDBR-UHFFFAOYSA-N	-1	1	435.443	1.986	50	5		IDBAMM