smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccccc1NC(=O)COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccccc2[N+](=O)[O-])C1	ZINC000408673307	556614237	/nfs/dbraw/zinc/61/42/37/556614237.db2.gz	ZTXXVAWDICQEHQ-CQSZACIVSA-N	-1	0	440.412	1.578	40	5		IDBBRM
COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000409201685	556634307	/nfs/dbraw/zinc/63/43/07/556634307.db2.gz	NKDXXEXFWPOLMO-AWNIVKPZSA-N	-1	0	430.348	1.980	40	5		IDBBRM
O=C(CN1C(=O)S/C(=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])C1=O)N1CCOCC1	ZINC000409138930	556971091	/nfs/dbraw/zinc/97/10/91/556971091.db2.gz	JZKZLMDBRZRQBN-WUXMJOGZSA-N	-1	0	427.822	1.849	40	5		IDBBRM
COc1cccc(C(=O)COC(=O)[C@H]2CC(=O)N([N-]C(=O)c3ccccc3[N+](=O)[O-])C2)c1	ZINC000408637936	557423669	/nfs/dbraw/zinc/42/36/69/557423669.db2.gz	ODRBWQAQWMOKAE-AWEZNQCLSA-N	-1	0	441.396	1.523	40	5		IDBBRM
COc1ccc(C(=O)COC(=O)[C@@H]2CC(=O)N([N-]C(=O)c3ccccc3[N+](=O)[O-])C2)cc1	ZINC000408636789	557423352	/nfs/dbraw/zinc/42/33/52/557423352.db2.gz	CHAAWUWKQMRIKY-CQSZACIVSA-N	-1	0	441.396	1.523	40	5		IDBBRM
C[C@H](OC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccccc2[N+](=O)[O-])C1)C(=O)c1ccccc1	ZINC000408639107	557423960	/nfs/dbraw/zinc/42/39/60/557423960.db2.gz	VETZQTUDPNYDJQ-ZFWWWQNUSA-N	-1	0	425.397	1.903	40	5		IDBBRM
CCOc1cc([N+](=O)[O-])cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)c1[O-]	ZINC000214258760	569270983	/nfs/dbraw/zinc/27/09/83/569270983.db2.gz	BECGKQCKYCSFNN-RIYZIHGNSA-N	-1	0	437.430	1.594	40	5		IDBBRM
O=C([O-])c1ccc(CNC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1	ZINC000020153309	569336342	/nfs/dbraw/zinc/33/63/42/569336342.db2.gz	XKDYXQFKQDZJRD-UHFFFAOYSA-N	-1	0	444.469	1.934	40	5		IDBBRM
Cn1c2cc([N-]S(=O)(=O)c3ccccc3[N+](=O)[O-])c(N3CCOCC3)cc2n(C)c1=O	ZINC000408529173	555722549	/nfs/dbraw/zinc/72/25/49/555722549.db2.gz	HEDWSXDWXRZELO-UHFFFAOYSA-N	-1	0	447.473	1.423	40	5		IDBBRM
COc1cc(/C=C2\SC(=O)N(CC(=O)NC[C@@H]3CCCO3)C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000409211538	557006156	/nfs/dbraw/zinc/00/61/56/557006156.db2.gz	JUVMTJSZQYLTJB-ODYDIQAQSA-N	-1	0	437.430	1.641	40	5		IDBBRM
CN1CCN(c2cc3[nH]c(=O)[nH]c3cc2[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1	ZINC000408527176	557412911	/nfs/dbraw/zinc/41/29/11/557412911.db2.gz	CYLIUULVBJIDQC-UHFFFAOYSA-N	-1	0	432.462	1.729	40	5		IDBBRM
Cc1ccc(C(=O)COC(=O)[C@H]2CC(=O)N([N-]C(=O)c3ccccc3[N+](=O)[O-])C2)cc1	ZINC000408637012	557423379	/nfs/dbraw/zinc/42/33/79/557423379.db2.gz	FIXNHBJUNJSESQ-HNNXBMFYSA-N	-1	0	425.397	1.823	40	5		IDBBRM
COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3n[nH]cc3[N+](=O)[O-])cc2)nc(OC)n1	ZINC000002764198	569420497	/nfs/dbraw/zinc/42/04/97/569420497.db2.gz	OJHNXJJYVQGDES-UHFFFAOYSA-N	-1	0	449.405	1.178	40	5		IDBBRM
O=C(COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccccc2[N+](=O)[O-])C1)Nc1ccccc1	ZINC000408670334	556057540	/nfs/dbraw/zinc/05/75/40/556057540.db2.gz	XCKPRUHBUPYDLN-ZDUSSCGKSA-N	-1	0	426.385	1.270	40	5		IDBBRM
Cc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccccc2[N+](=O)[O-])C1	ZINC000408673306	556614246	/nfs/dbraw/zinc/61/42/46/556614246.db2.gz	ZTXXVAWDICQEHQ-AWEZNQCLSA-N	-1	0	440.412	1.578	40	5		IDBBRM
CCOC(=O)c1[n-]n(-c2ccc([N+](=O)[O-])cc2)c2c(O)n(-c3ccccc3OC)c(=O)c1-2	ZINC000100942597	557203175	/nfs/dbraw/zinc/20/31/75/557203175.db2.gz	CSWNUPOLUWUUAZ-WMZOPIPTSA-N	-1	0	438.396	1.901	40	5		IDBBRM
COc1ccc(C(=O)COC(=O)[C@H]2CC(=O)N([N-]C(=O)c3ccccc3[N+](=O)[O-])C2)cc1	ZINC000408636788	557423344	/nfs/dbraw/zinc/42/33/44/557423344.db2.gz	CHAAWUWKQMRIKY-AWEZNQCLSA-N	-1	0	441.396	1.523	40	5		IDBBRM
C[C@@H](OC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccccc2[N+](=O)[O-])C1)C(=O)c1ccccc1	ZINC000408639105	557423901	/nfs/dbraw/zinc/42/39/01/557423901.db2.gz	VETZQTUDPNYDJQ-UKRRQHHQSA-N	-1	0	425.397	1.903	40	5		IDBBRM
CSc1nnc(C)n1[N-]C(=S)NC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1	ZINC000017101423	569173427	/nfs/dbraw/zinc/17/34/27/569173427.db2.gz	VQOCQEKKINJSEF-UHFFFAOYSA-N	-1	0	437.507	1.312	40	5		IDBBRM
COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2cc([N+](=O)[O-])ccc2OC)cc1OC	ZINC000224810453	569187322	/nfs/dbraw/zinc/18/73/22/569187322.db2.gz	ZDGSTUPFLULIFP-UHFFFAOYSA-N	-1	0	426.403	1.901	40	5		IDBBRM
CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000214316548	569282928	/nfs/dbraw/zinc/28/29/28/569282928.db2.gz	ZLZHYEUQEWWGIQ-NTEUORMPSA-N	-1	0	437.430	1.594	40	5		IDBBRM
Cc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N([N-]C(=O)c3ccccc3[N+](=O)[O-])C2)cc1	ZINC000408654165	556613456	/nfs/dbraw/zinc/61/34/56/556613456.db2.gz	JYCFHKRMXBBSHY-AWEZNQCLSA-N	-1	0	440.412	1.578	40	5		IDBBRM
Cc1cccc(NC(=O)COC(=O)[C@H]2CC(=O)N([N-]C(=O)c3ccccc3[N+](=O)[O-])C2)c1	ZINC000408656775	556613961	/nfs/dbraw/zinc/61/39/61/556613961.db2.gz	JBTVDDMJRIHEQD-AWEZNQCLSA-N	-1	0	440.412	1.578	40	5		IDBBRM
O=C(COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccccc2[N+](=O)[O-])C1)Nc1ccc(F)cc1	ZINC000408652225	557428216	/nfs/dbraw/zinc/42/82/16/557428216.db2.gz	FXZYMPQQJVYAJU-GFCCVEGCSA-N	-1	0	444.375	1.409	40	5		IDBBRM
COC(=O)[C@H]1Sc2[nH]c(=O)sc2[C@H](c2cc([N+](=O)[O-])ccc2[O-])[C@H]1C(=O)OC	ZINC000035974091	523997379	/nfs/dbraw/zinc/99/73/79/523997379.db2.gz	KEVXQYVXTVVSMH-FOGDFJRCSA-N	-1	0	426.428	1.619	40	5		IDBBRM
O=C(CN1C(=O)N/C(=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])C1=O)Nc1ccccc1F	ZINC000409213132	556634965	/nfs/dbraw/zinc/63/49/65/556634965.db2.gz	ORDAVZQFTIGZCG-AWNIVKPZSA-N	-1	0	445.319	1.879	40	5		IDBBRM
COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(OC)c([O-])c([N+](=O)[O-])c2)C1=O	ZINC000409239062	556635712	/nfs/dbraw/zinc/63/57/12/556635712.db2.gz	GBPIHVMEZPQTKP-NTUHNPAUSA-N	-1	0	442.384	1.849	40	5		IDBBRM
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(S(=O)(=O)N2CCOCC2)cc1	ZINC000014398492	557337280	/nfs/dbraw/zinc/33/72/80/557337280.db2.gz	SOLWTVNCFXMIRB-UHFFFAOYSA-N	-1	0	441.487	1.725	40	5		IDBBRM
COc1cc(/C=C2\SC(=O)N(CC(=O)NC[C@H]3CCCO3)C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000409211534	556634675	/nfs/dbraw/zinc/63/46/75/556634675.db2.gz	JUVMTJSZQYLTJB-DKTFCQPKSA-N	-1	0	437.430	1.641	40	5		IDBBRM
COc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc(I)c1O	ZINC000096624500	556839398	/nfs/dbraw/zinc/83/93/98/556839398.db2.gz	CJICHCSNGGGKMI-IHWYPQMZSA-N	-1	0	431.142	1.873	40	5		IDBBRM
Cc1ccc(C(=O)COC(=O)[C@@H]2CC(=O)N([N-]C(=O)c3ccccc3[N+](=O)[O-])C2)cc1	ZINC000408637013	557423580	/nfs/dbraw/zinc/42/35/80/557423580.db2.gz	FIXNHBJUNJSESQ-OAHLLOKOSA-N	-1	0	425.397	1.823	40	5		IDBBRM
O=C([O-])c1cc(NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)ccc1O	ZINC000020153143	569336252	/nfs/dbraw/zinc/33/62/52/569336252.db2.gz	VTGLENBILQPOFS-UHFFFAOYSA-N	-1	0	446.441	1.962	40	5		IDBBRM
CCOC(=O)c1[n-]n(-c2ccc([N+](=O)[O-])cc2)c2c(O)n(-c3ccccc3OC)c(=O)c1-2	ZINC000100942594	557203184	/nfs/dbraw/zinc/20/31/84/557203184.db2.gz	CSWNUPOLUWUUAZ-AEFFLSMTSA-N	-1	0	438.396	1.901	40	5		IDBBRM
O=C(COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccccc2[N+](=O)[O-])C1)Nc1ccc(F)cc1	ZINC000408652227	557428219	/nfs/dbraw/zinc/42/82/19/557428219.db2.gz	FXZYMPQQJVYAJU-LBPRGKRZSA-N	-1	0	444.375	1.409	40	5		IDBBRM
O=c1[n-]/c(=C/C=C/c2ccccc2[N+](=O)[O-])c(=O)[nH]/c1=C/C=C/c1ccccc1[N+](=O)[O-]	ZINC000016448950	527434702	/nfs/dbraw/zinc/43/47/02/527434702.db2.gz	WJDCHXRYSOXMMA-RNMAHOQESA-N	-1	0	432.392	1.867	40	5		IDBBRM
COc1cccc(C(=O)COC(=O)[C@@H]2CC(=O)N([N-]C(=O)c3ccccc3[N+](=O)[O-])C2)c1	ZINC000408637939	557423694	/nfs/dbraw/zinc/42/36/94/557423694.db2.gz	ODRBWQAQWMOKAE-CQSZACIVSA-N	-1	0	441.396	1.523	40	5		IDBBRM
O=C(COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccccc2[N+](=O)[O-])C1)c1ccc(F)cc1	ZINC000408636832	557423305	/nfs/dbraw/zinc/42/33/05/557423305.db2.gz	CZPDGACVJNJCSD-ZDUSSCGKSA-N	-1	0	429.360	1.653	40	5		IDBBRM
O=C([O-])c1cc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)ccc1O	ZINC000020153315	569336249	/nfs/dbraw/zinc/33/62/49/569336249.db2.gz	OBFJPBHBCIXRPL-UHFFFAOYSA-N	-1	0	446.441	1.962	40	5		IDBBRM
O=C([O-])c1ccc(CNC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1	ZINC000020153137	569336127	/nfs/dbraw/zinc/33/61/27/569336127.db2.gz	HWUPVGDJILASDC-UHFFFAOYSA-N	-1	0	444.469	1.934	40	5		IDBBRM
Cc1cccc(NC(=O)COC(=O)[C@@H]2CC(=O)N([N-]C(=O)c3ccccc3[N+](=O)[O-])C2)c1	ZINC000408656777	556613897	/nfs/dbraw/zinc/61/38/97/556613897.db2.gz	JBTVDDMJRIHEQD-CQSZACIVSA-N	-1	0	440.412	1.578	40	5		IDBBRM
Cc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N([N-]C(=O)c3ccccc3[N+](=O)[O-])C2)cc1	ZINC000408654167	556613514	/nfs/dbraw/zinc/61/35/14/556613514.db2.gz	JYCFHKRMXBBSHY-CQSZACIVSA-N	-1	0	440.412	1.578	40	5		IDBBRM
CCOc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])ccc1OCC(=O)N1CCOCC1	ZINC000409311968	557057963	/nfs/dbraw/zinc/05/79/63/557057963.db2.gz	IHGWKNMBOAGQSI-HWKANZROSA-N	-1	0	446.416	1.603	40	5		IDBBRM
CCOC(=O)c1[n-]n(-c2ccc([N+](=O)[O-])cc2)c2c(O)n(-c3ccccc3OC)c(=O)c1-2	ZINC000100942591	557203042	/nfs/dbraw/zinc/20/30/42/557203042.db2.gz	CSWNUPOLUWUUAZ-SJLPKXTDSA-N	-1	0	438.396	1.901	40	5		IDBBRM
C[C@@H](OC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccccc2[N+](=O)[O-])C1)C(=O)c1ccccc1	ZINC000408639104	557423865	/nfs/dbraw/zinc/42/38/65/557423865.db2.gz	VETZQTUDPNYDJQ-HIFRSBDPSA-N	-1	0	425.397	1.903	40	5		IDBBRM
CN1CCN(S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)CC1	ZINC000014867822	557514269	/nfs/dbraw/zinc/51/42/69/557514269.db2.gz	LDTZGRUNQZRILA-UHFFFAOYSA-N	-1	0	440.503	1.332	40	5		IDBBRM
CN1CCN(S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)CC1	ZINC000014867835	557514291	/nfs/dbraw/zinc/51/42/91/557514291.db2.gz	WQSKBRIPFQGGBB-UHFFFAOYSA-N	-1	0	440.503	1.332	40	5		IDBBRM
CCOC(=O)c1[n-]n(-c2ccc([N+](=O)[O-])cc2)c2c(O)n(-c3ccccc3OC)c(=O)c1-2	ZINC000016682633	568937714	/nfs/dbraw/zinc/93/77/14/568937714.db2.gz	CSWNUPOLUWUUAZ-FUHWJXTLSA-N	-1	0	438.396	1.901	40	5		IDBBRM
CSc1nnc(C)n1[N-]C(=S)NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	ZINC000107985329	569251895	/nfs/dbraw/zinc/25/18/95/569251895.db2.gz	ROBDNCFPGPIQTA-UHFFFAOYSA-N	-1	0	437.507	1.312	40	5		IDBBRM
COCCCNC(=O)CN1C(=O)S/C(=C\c2cc(OC)c([O-])c([N+](=O)[O-])c2)C1=O	ZINC000409211786	557006486	/nfs/dbraw/zinc/00/64/86/557006486.db2.gz	KCRGKVASVNNNBT-JYRVWZFOSA-N	-1	0	425.419	1.498	40	5		IDBBRM
COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc([N+](=O)[O-])cc(OC)c2[O-])C1=O	ZINC000409247228	556636325	/nfs/dbraw/zinc/63/63/25/556636325.db2.gz	COHDAUCMMNCKBZ-RIYZIHGNSA-N	-1	0	442.384	1.849	40	5		IDBBRM
COc1cc([N+](=O)[O-])cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c1[O-]	ZINC000409200042	556999151	/nfs/dbraw/zinc/99/91/51/556999151.db2.gz	FTUBQDDZSWFSRV-VGOFMYFVSA-N	-1	0	430.348	1.980	40	5		IDBBRM
C[C@H](OC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccccc2[N+](=O)[O-])C1)C(=O)c1ccccc1	ZINC000408639103	557423952	/nfs/dbraw/zinc/42/39/52/557423952.db2.gz	VETZQTUDPNYDJQ-DZGCQCFKSA-N	-1	0	425.397	1.903	40	5		IDBBRM
O=C(CN1C(=O)S/C(=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])C1=O)N1CCOCC1	ZINC000214284257	569282340	/nfs/dbraw/zinc/28/23/40/569282340.db2.gz	COGNKZDXYKHPFD-WUXMJOGZSA-N	-1	0	438.374	1.104	40	5		IDBBRM
COc1n[nH]c(C(=O)Nc2ccc(S(=O)(=O)[N-]c3onc(C)c3C)cc2)c1[N+](=O)[O-]	ZINC000009557273	569297295	/nfs/dbraw/zinc/29/72/95/569297295.db2.gz	VVLFTCAWPQWEER-UHFFFAOYSA-N	-1	0	436.406	1.984	40	5		IDBBRM
COC(=O)[C@H]1Sc2[nH]c(=O)sc2[C@@H](c2cc([N+](=O)[O-])ccc2[O-])[C@H]1C(=O)OC	ZINC000035974090	523996581	/nfs/dbraw/zinc/99/65/81/523996581.db2.gz	KEVXQYVXTVVSMH-UMNHJUIQSA-N	-1	0	426.428	1.619	40	5		IDBBRM
O=C([O-])c1ccc(NC(=S)NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1O	ZINC000020153313	526377811	/nfs/dbraw/zinc/37/78/11/526377811.db2.gz	LVLYFQQSHSUKHT-UHFFFAOYSA-N	-1	0	446.441	1.962	40	5		IDBBRM
O=C(COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccccc2[N+](=O)[O-])C1)c1ccc(F)cc1	ZINC000408636831	557423374	/nfs/dbraw/zinc/42/33/74/557423374.db2.gz	CZPDGACVJNJCSD-CYBMUJFWSA-N	-1	0	429.360	1.653	40	5		IDBBRM
O=C(COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccccc2[N+](=O)[O-])C1)Nc1ccccc1	ZINC000408670332	557426836	/nfs/dbraw/zinc/42/68/36/557426836.db2.gz	XCKPRUHBUPYDLN-CYBMUJFWSA-N	-1	0	426.385	1.270	40	5		IDBBRM
O=C([O-])c1ccc(NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1O	ZINC000020153141	569336325	/nfs/dbraw/zinc/33/63/25/569336325.db2.gz	CEKUGBOARMHLMH-UHFFFAOYSA-N	-1	0	446.441	1.962	40	5		IDBBRM