smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1noc(/C=C/c2ccc(C)c(S(=O)(=O)[N-]c3ccc(C)c(Cl)c3)c2)c1[N+](=O)[O-]	ZINC000021112582	526457873	/nfs/dbraw/zinc/45/78/73/526457873.db2.gz	OWOILUFIHOMBLB-VQHVLOKHSA-N	-1	1	447.900	5.133	50	5		IKBAMM
O=C([N-]c1nnc(SCc2ccccc2)s1)c1ccc(-c2ccccc2[N+](=O)[O-])o1	ZINC000009981138	569576520	/nfs/dbraw/zinc/57/65/20/569576520.db2.gz	ZUFYNRWGZSUTJN-UHFFFAOYSA-N	-1	1	438.490	5.251	50	5		IKBAMM
O=C(Nc1ccc([O-])c(-c2nc3ccccc3o2)c1)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1	ZINC000001208210	556574395	/nfs/dbraw/zinc/57/43/95/556574395.db2.gz	ODPGBBXVZMTVFB-UHFFFAOYSA-N	-1	1	441.399	5.621	50	5		IKBAMM
C[C@@H]1CCc2c(sc([N-]C(=O)c3ccc([N+](=O)[O-])o3)c2-c2nc3ccccc3s2)C1	ZINC000011847395	556660227	/nfs/dbraw/zinc/66/02/27/556660227.db2.gz	OQTFRTNUWODVAV-LLVKDONJSA-N	-1	1	439.518	5.903	50	5		IKBAMM
C[C@H]1CCc2c(sc([N-]C(=O)c3ccc([N+](=O)[O-])o3)c2-c2nc3ccccc3s2)C1	ZINC000011847396	556660267	/nfs/dbraw/zinc/66/02/67/556660267.db2.gz	OQTFRTNUWODVAV-NSHDSACASA-N	-1	1	439.518	5.903	50	5		IKBAMM
O=C(Nc1ccc([O-])c(-c2nc3ccccc3o2)c1)C1(c2ccc([N+](=O)[O-])cc2)CCCC1	ZINC000013124698	562984829	/nfs/dbraw/zinc/98/48/29/562984829.db2.gz	VDHCYFIDEKSNHH-UHFFFAOYSA-N	-1	1	443.459	5.559	50	5		IKBAMM
O=C1[N-]C(=S)SC1=Cc1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1	ZINC000015746116	568818739	/nfs/dbraw/zinc/81/87/39/568818739.db2.gz	QCXRNDONRDCAOU-AUWJEWJLSA-N	-1	1	426.397	5.735	50	5		IKBAMM
O=C1[N-]C(=S)SC1=Cc1cc([N+](=O)[O-])ccc1OCCOc1ccccc1Cl	ZINC000015800344	568839349	/nfs/dbraw/zinc/83/93/49/568839349.db2.gz	BIVIUWZUBISFCC-YBEGLDIGSA-N	-1	1	436.898	5.035	50	5		IKBAMM
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc2oc3c(c2c1)C[C@@H](C(C)(C)C)CC3	ZINC000006142748	568845496	/nfs/dbraw/zinc/84/54/96/568845496.db2.gz	JSXKZLYIXHTOCR-HNNXBMFYSA-N	-1	1	442.537	5.601	50	5		IKBAMM
Cc1ccc(S(=O)(=O)[N-]c2ccc(CSc3ccccc3)cc2C)cc1[N+](=O)[O-]	ZINC000008384258	569462586	/nfs/dbraw/zinc/46/25/86/569462586.db2.gz	SJQWXKZPAQBQNQ-UHFFFAOYSA-N	-1	1	428.535	5.305	50	5		IKBAMM
CCOc1ccc(NC(=O)c2oc3ccccc3c2[N-]C(=O)c2ccccc2[N+](=O)[O-])cc1	ZINC000009414070	569531954	/nfs/dbraw/zinc/53/19/54/569531954.db2.gz	JQMXTQAWFGJQMN-UHFFFAOYSA-N	-1	1	445.431	5.244	50	5		IKBAMM
COc1cc(C=C2SC(=S)[N-]C2=O)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1	ZINC000016193348	568872440	/nfs/dbraw/zinc/87/24/40/568872440.db2.gz	HEIMYYSJVQGTOM-NVNXTCNLSA-N	-1	1	436.898	5.165	50	5		IKBAMM
CCc1cc(C)cc(OCCOc2ccc([N+](=O)[O-])cc2C=C2SC(=S)[N-]C2=O)c1	ZINC000013940211	569321742	/nfs/dbraw/zinc/32/17/42/569321742.db2.gz	GLQPMZAENAYWCY-XDHOZWIPSA-N	-1	1	444.534	5.253	50	5		IKBAMM
CCCCc1ccc(-n2nc3cc(Cl)c([N-]C(=O)c4ccc([N+](=O)[O-])o4)cc3n2)cc1	ZINC000002842078	569423227	/nfs/dbraw/zinc/42/32/27/569423227.db2.gz	CAWMCWUSBOFGSQ-UHFFFAOYSA-N	-1	1	439.859	5.170	50	5		IKBAMM
CCCCCCc1cc2cc(-c3nnc(-c4ccc([N+](=O)[O-])cc4)o3)c(=O)oc2cc1[O-]	ZINC000005220328	556742169	/nfs/dbraw/zinc/74/21/69/556742169.db2.gz	YIXBXBSCLHNPRF-UHFFFAOYSA-N	-1	1	435.436	5.247	50	5	biogenic	IKBAMM
O=C(Nc1ccc([N+](=O)[O-])cc1)c1oc2ccccc2c1[N-]C(=O)c1c(F)cccc1F	ZINC000009414222	569531979	/nfs/dbraw/zinc/53/19/79/569531979.db2.gz	SJRVRWSCHKOJBN-UHFFFAOYSA-N	-1	1	437.358	5.124	50	5		IKBAMM
Cc1cc(NC(=O)c2ccccc2[N+](=O)[O-])cc(-c2nc3cc(C(C)C)ccc3o2)c1[O-]	ZINC000012856531	525254921	/nfs/dbraw/zinc/25/49/21/525254921.db2.gz	HAQIFQRVRPTIJM-UHFFFAOYSA-N	-1	1	431.448	5.793	50	5		IKBAMM
Cc1ccc2nc(-c3ccc([N-]S(=O)(=O)c4ccc(C)c([N+](=O)[O-])c4)cc3)sc2c1	ZINC000012462633	526241941	/nfs/dbraw/zinc/24/19/41/526241941.db2.gz	PPOLSNMQHMNDQM-UHFFFAOYSA-N	-1	1	439.518	5.289	50	5		IKBAMM
O=C1[N-]C(=S)SC1=Cc1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1	ZINC000015011920	557242606	/nfs/dbraw/zinc/24/26/06/557242606.db2.gz	QCXRNDONRDCAOU-VGOFMYFVSA-N	-1	1	426.397	5.735	50	5		IKBAMM
CC(=O)c1ccc(-c2ccc(-c3c4cnn(C)c4[nH]c4c3oc3cc([O-])cc(=O)c34)o2)cc1	ZINC000524730805	557369517	/nfs/dbraw/zinc/36/95/17/557369517.db2.gz	XYUQRWMHWGFIBV-UHFFFAOYSA-N	-1	1	439.427	5.409	50	5	biogenic	IKBAMM
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc2oc3c(c2c1)C[C@H](C(C)(C)C)CC3	ZINC000006142749	568845381	/nfs/dbraw/zinc/84/53/81/568845381.db2.gz	JSXKZLYIXHTOCR-OAHLLOKOSA-N	-1	1	442.537	5.601	50	5		IKBAMM
COc1cc(C=C2SC(=S)[N-]C2=O)cc(Cl)c1OCc1ccccc1[N+](=O)[O-]	ZINC000016192982	568872570	/nfs/dbraw/zinc/87/25/70/568872570.db2.gz	XFJOKBSWCRHWQS-NVNXTCNLSA-N	-1	1	436.898	5.165	50	5		IKBAMM
O=[N+]([O-])c1ccc([O-])c(-c2nc(-c3ccccc3)c(-c3ccc(-c4ccccc4)cc3)[nH]2)c1	ZINC000002057912	568940447	/nfs/dbraw/zinc/94/04/47/568940447.db2.gz	SRFBNJKHKMMINP-UHFFFAOYSA-N	-1	1	433.467	6.692	50	5		IKBAMM
CCC(C)(C)[C@@H]1CC[C@@H]2Oc3ccc([N-]S(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3[C@H]2C1	ZINC000238900863	569268656	/nfs/dbraw/zinc/26/86/56/569268656.db2.gz	KLOIUKFRCWQAQR-VMRPVKRXSA-N	-1	1	444.553	5.477	50	5		IKBAMM
CCc1ccc2oc(-c3cc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)ccc3[O-])nc2c1	ZINC000008991903	569495324	/nfs/dbraw/zinc/49/53/24/569495324.db2.gz	HWLORXWYLOHYFV-UHFFFAOYSA-N	-1	1	437.839	5.577	50	5		IKBAMM
O=[N+]([O-])c1ccc([O-])c(-c2nc(-c3cccc(Cl)c3Cl)c(-c3ccccc3)[nH]2)c1	ZINC000009110084	569502162	/nfs/dbraw/zinc/50/21/62/569502162.db2.gz	ZNKBBGNUASQZSJ-UHFFFAOYSA-N	-1	1	426.259	6.331	50	5		IKBAMM
CC(=O)c1ccc(Oc2ccc(S(=O)(=O)[N-]c3ccc(C)cc3C)cc2[N+](=O)[O-])cc1	ZINC000009255092	569516483	/nfs/dbraw/zinc/51/64/83/569516483.db2.gz	DAWTUGMKEWYFSP-UHFFFAOYSA-N	-1	1	440.477	5.007	50	5		IKBAMM
O=c1[n-]c(-c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)nc2sc3c(c21)CCCC3	ZINC000408735072	557142724	/nfs/dbraw/zinc/14/27/24/557142724.db2.gz	NOGRWBZMSWCUQQ-UHFFFAOYSA-N	-1	1	427.869	5.764	50	5		IKBAMM
O=C(Nc1ccc(-c2nc3ccccc3s2)c([O-])c1)c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000000830195	557287072	/nfs/dbraw/zinc/28/70/72/557287072.db2.gz	MWVSYXPDLZPBOU-UHFFFAOYSA-N	-1	1	425.853	5.483	50	5		IKBAMM
Cc1c(Cl)cc(S(=O)(=O)[N-]c2cccc(C3SCCCS3)c2)cc1[N+](=O)[O-]	ZINC000018708314	557854738	/nfs/dbraw/zinc/85/47/38/557854738.db2.gz	FHSVUXHUSXLNIE-UHFFFAOYSA-N	-1	1	444.987	5.226	50	5		IKBAMM
CCC(C)(C)[C@@H]1CC[C@@H]2Oc3ccc([N-]S(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3[C@@H]2C1	ZINC000006142737	568845395	/nfs/dbraw/zinc/84/53/95/568845395.db2.gz	KLOIUKFRCWQAQR-JJXUHFIVSA-N	-1	1	444.553	5.477	50	5		IKBAMM
O=C([N-]c1sc2c(c1-c1nc3ccccc3s1)CCCC2)c1ccc([N+](=O)[O-])o1	ZINC000001746128	568903332	/nfs/dbraw/zinc/90/33/32/568903332.db2.gz	SFEBZLNGKKMQDZ-UHFFFAOYSA-N	-1	1	425.491	5.657	50	5		IKBAMM
O=C(Nc1ccc([O-])c(-c2nc3cc(Cl)ccc3o2)c1)c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000027522720	569262529	/nfs/dbraw/zinc/26/25/29/569262529.db2.gz	BBIOXCBBGHWFDY-UHFFFAOYSA-N	-1	1	444.230	5.668	50	5		IKBAMM
O=C(Nc1ccc(-c2nc3ccccc3o2)c([O-])c1)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1	ZINC000001206166	568736899	/nfs/dbraw/zinc/73/68/99/568736899.db2.gz	GLOHIPNXERFLOL-UHFFFAOYSA-N	-1	1	441.399	5.621	50	5		IKBAMM
Cc1cc2nc(-c3cc(NC(=O)/C=C/c4cccc([N+](=O)[O-])c4)ccc3[O-])oc2cc1C	ZINC000001208193	568737006	/nfs/dbraw/zinc/73/70/06/568737006.db2.gz	GJFQAGOACBBCOC-RMKNXTFCSA-N	-1	1	429.432	5.377	50	5		IKBAMM
Cn1ncc2c1[nH]c1c(oc3cc([O-])cc(=O)c31)c2-c1ccc(OCc2ccccc2)cc1	ZINC000263587895	568760813	/nfs/dbraw/zinc/76/08/13/568760813.db2.gz	MNNZMDYFSWKLQN-UHFFFAOYSA-N	-1	1	437.455	5.525	50	5		IKBAMM
CCC(C)(C)[C@@H]1CC[C@H]2Oc3ccc([N-]S(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3[C@@H]2C1	ZINC000006142735	568845374	/nfs/dbraw/zinc/84/53/74/568845374.db2.gz	KLOIUKFRCWQAQR-MFMILTCTSA-N	-1	1	444.553	5.477	50	5		IKBAMM
CCC(C)(C)[C@@H]1CC[C@H]2Oc3ccc([N-]S(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3[C@H]2C1	ZINC000238900862	569137707	/nfs/dbraw/zinc/13/77/07/569137707.db2.gz	KLOIUKFRCWQAQR-QFIXIFRTSA-N	-1	1	444.553	5.477	50	5		IKBAMM
Cc1cc2nc(-c3cc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)ccc3[O-])oc2c(C)c1	ZINC000008990984	569292732	/nfs/dbraw/zinc/29/27/32/569292732.db2.gz	MHQFTVKKBFRNNE-UHFFFAOYSA-N	-1	1	437.839	5.631	50	5		IKBAMM
CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000003043929	569438345	/nfs/dbraw/zinc/43/83/45/569438345.db2.gz	UNBSZQSNUJHVJI-LZYBPNLTSA-N	-1	1	447.450	5.023	50	5		IKBAMM
O=[N+]([O-])c1cc(Cl)ccc1Sc1ccccc1[N-]S(=O)(=O)c1ccc(F)cc1	ZINC000008617999	569469385	/nfs/dbraw/zinc/46/93/85/569469385.db2.gz	BEJMSPATIMCRPY-UHFFFAOYSA-N	-1	1	438.889	5.339	50	5		IKBAMM
Cc1cc2nc(-c3cc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)ccc3[O-])oc2cc1C	ZINC000001216667	568737775	/nfs/dbraw/zinc/73/77/75/568737775.db2.gz	AJAHMLKURQVAEH-UHFFFAOYSA-N	-1	1	437.839	5.631	50	5		IKBAMM
CCC(C)(C)c1ccc(Oc2ccc([N-]S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1	ZINC000003383879	569448925	/nfs/dbraw/zinc/44/89/25/569448925.db2.gz	HQYACTUGJKHHFA-UHFFFAOYSA-N	-1	1	440.521	5.876	50	5		IKBAMM