smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[N+](C)(C)CCO[P@](=O)(OCCCCCCC(=O)[O-])Oc1ccc([N+](=O)[O-])cc1	ZINC000585138906	717184860	/nfs/dbraw/zinc/18/48/60/717184860.db2.gz	CFXKKUURXDOVIU-LJAQVGFWSA-O	0	0	433.418	3.856	10	5		IHBERN
CC(C)COC[C@@H](O)CN[C@H](Cc1ccccc1)c1nc(-c2ccc([N+](=O)[O-])cc2)no1	ZINC000036154888	568964759	/nfs/dbraw/zinc/96/47/59/568964759.db2.gz	OXNPJKVQNGONHY-LEWJYISDSA-N	0	0	440.500	3.552	10	5		IHBERN
Cc1ccc(N2C[C@H](c3nnc(NC(=O)c4cccc(C)c4[N+](=O)[O-])s3)CC2=O)cc1	ZINC000020582312	524987719	/nfs/dbraw/zinc/98/77/19/524987719.db2.gz	KAYKLVUKQMMBFV-CQSZACIVSA-N	0	0	437.481	3.836	10	5		IHBERN
Cc1c(Cc2ccccc2)sc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1C(N)=O	ZINC000012572196	525739523	/nfs/dbraw/zinc/73/95/23/525739523.db2.gz	CYHQZKJMJNPDPF-UHFFFAOYSA-N	0	0	440.437	3.815	10	5		IHBERN
O=C(COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O)c1ccc(F)cc1	ZINC000020457427	526945188	/nfs/dbraw/zinc/94/51/88/526945188.db2.gz	WYBHGXSQTYKGNI-ZVLVQXPOSA-N	0	0	438.411	3.531	10	5		IHBERN
O=C([C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCCC[C@H]12)N1CCN(c2ccccc2F)CC1	ZINC000035870865	526568852	/nfs/dbraw/zinc/56/88/52/526568852.db2.gz	CXLYMTDSSDOHGE-SIKLNZKXSA-N	0	0	438.503	3.614	10	5		IHBERN
C[C@@H]1CC[C@@H]2[C@](C)(O)[C@@H]3CC[C@H]4[C@H]5CC(=O)[C@@H]6C[C@H](O)CC[C@@]6(C)[C@@H]5C[C@@H]4[C@@H]3C[N@+]2([O-])C1	ZINC000257535653	717178483	/nfs/dbraw/zinc/17/84/83/717178483.db2.gz	RTQDXHMAHWNJLQ-JEFOHXMMSA-N	0	0	445.644	3.899	10	5		IHBERN
COc1c(O)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)C[C@@H](O)C(C)(C)O4	ZINC000013382498	556503838	/nfs/dbraw/zinc/50/38/38/556503838.db2.gz	KCMPFWGUVNEDHW-GOSISDBHSA-N	0	0	426.465	3.949	10	5	endogenous,in-man	IHBERN
Cc1[nH]nc(-c2ccccc2)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1	ZINC000084758744	563179633	/nfs/dbraw/zinc/17/96/33/563179633.db2.gz	GQPOBTGNALRLCC-UHFFFAOYSA-N	0	0	425.876	3.909	10	5		IHBERN
Cc1cc(C)n2cc(CN3CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC3)nc2n1	ZINC000020103910	569334176	/nfs/dbraw/zinc/33/41/76/569334176.db2.gz	WKSUWDGVSKZUDJ-UHFFFAOYSA-N	0	0	434.422	3.595	10	5		IHBERN
C[C@H]1CC[C@H]2[C@@](C)(O)[C@@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4CC(=O)[C@H]4C[C@@H](O)CC[C@]54C)[C@@H]3C[N@+]2([O-])C1	ZINC000253393685	717165874	/nfs/dbraw/zinc/16/58/74/717165874.db2.gz	ZSDBUJBJWGVNKA-XDQGMKDOSA-N	0	0	446.652	3.790	10	5		IHBERN
CCOC(=O)c1c(C)nc(/C=C/c2ccc([N+](=O)[O-])o2)c(Br)c1OC(C)=O	ZINC000034882952	569257581	/nfs/dbraw/zinc/25/75/81/569257581.db2.gz	BTHYFPXAFQAZCF-FNORWQNLSA-N	0	0	439.218	3.926	10	5		IHBERN
O=C(c1ccc2c3nc4ccccc4n3c(=S)[nH]c2c1)N1CCN(c2ccccn2)CC1	ZINC000020643525	526731022	/nfs/dbraw/zinc/73/10/22/526731022.db2.gz	DDQDCKDPKCZBGS-UHFFFAOYSA-N	0	0	440.532	3.682	10	5		IHBERN
CC(C)COC[C@H](O)CN[C@@H](Cc1ccccc1)c1nc(-c2ccc([N+](=O)[O-])cc2)no1	ZINC000036154878	568964725	/nfs/dbraw/zinc/96/47/25/568964725.db2.gz	OXNPJKVQNGONHY-RTWAWAEBSA-N	0	0	440.500	3.552	10	5		IHBERN
COc1c(O)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)C[C@H](O)C(C)(C)O4	ZINC000013382497	556503863	/nfs/dbraw/zinc/50/38/63/556503863.db2.gz	KCMPFWGUVNEDHW-SFHVURJKSA-N	0	0	426.465	3.949	10	5	endogenous,in-man	IHBERN
C[C@H]1CC[C@H]2[C@@](C)(O)[C@@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4CC(=O)[C@H]4C[C@@H](O)CC[C@]54C)[C@@H]3C[N@@+]2([O-])C1	ZINC000253393684	717165847	/nfs/dbraw/zinc/16/58/47/717165847.db2.gz	ZSDBUJBJWGVNKA-SIDOSKNHSA-N	0	0	446.652	3.790	10	5		IHBERN
COc1ccc(-n2c(CN3CCC(C)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c(OC)c1	ZINC000013574104	562994396	/nfs/dbraw/zinc/99/43/96/562994396.db2.gz	YNKXQNBEBKTYCN-UHFFFAOYSA-N	0	0	438.484	3.543	10	5		IHBERN
Cc1cccc(N2C(=O)[C@H](N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)[C@@H]2c2ccc(F)cc2)c1	ZINC000002462881	569403828	/nfs/dbraw/zinc/40/38/28/569403828.db2.gz	GCKXYRPKXPPBRT-LEWJYISDSA-N	0	0	445.406	3.795	10	5		IHBERN
[NH3+][C@H](CC(=O)[O-])[C@@H](C(=O)OCC1c2ccccc2-c2ccccc21)c1ccc([N+](=O)[O-])cc1	ZINC000021301728	527384447	/nfs/dbraw/zinc/38/44/47/527384447.db2.gz	UWHYWQPVYHZUQY-VWNXMTODSA-N	0	0	446.459	3.836	10	5		IHBERN
Cc1cccc(N2C(=O)[C@@H](N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)[C@@H]2c2ccc(F)cc2)c1	ZINC000002462884	569403839	/nfs/dbraw/zinc/40/38/39/569403839.db2.gz	GCKXYRPKXPPBRT-SFTDATJTSA-N	0	0	445.406	3.795	10	5		IHBERN
c1ccc(-n2nc3c(n2)c2nn(-c4ccccc4)nc2c2nn(-c4ccccc4)nc32)cc1	ZINC000003101669	555887057	/nfs/dbraw/zinc/88/70/57/555887057.db2.gz	RBXQOMXZTGFKMU-UHFFFAOYSA-N	0	0	429.447	3.888	10	5		IHBERN
Cc1ccc(N2C[C@@H](c3nnc(NC(=O)c4cccc(C)c4[N+](=O)[O-])s3)CC2=O)cc1	ZINC000020582308	524982803	/nfs/dbraw/zinc/98/28/03/524982803.db2.gz	KAYKLVUKQMMBFV-AWEZNQCLSA-N	0	0	437.481	3.836	10	5		IHBERN
C[C@@H]1CC[C@@H]2[C@](C)(O)[C@@H]3CC[C@H]4[C@H]5CC(=O)[C@@H]6C[C@H](O)CC[C@@]6(C)[C@@H]5C[C@@H]4[C@H]3C[N@@+]2([O-])C1	ZINC000257535654	717178456	/nfs/dbraw/zinc/17/84/56/717178456.db2.gz	RTQDXHMAHWNJLQ-JESAJTARSA-N	0	0	445.644	3.899	10	5		IHBERN
[NH3+][C@@H](CC(=O)[O-])[C@@H](C(=O)OCC1c2ccccc2-c2ccccc21)c1ccc([N+](=O)[O-])cc1	ZINC000021302092	527329280	/nfs/dbraw/zinc/32/92/80/527329280.db2.gz	UWHYWQPVYHZUQY-UPVQGACJSA-N	0	0	446.459	3.836	10	5		IHBERN
[NH3+][C@@H](CC(=O)[O-])[C@H](C(=O)OCC1c2ccccc2-c2ccccc21)c1ccc([N+](=O)[O-])cc1	ZINC000021302097	527329550	/nfs/dbraw/zinc/32/95/50/527329550.db2.gz	UWHYWQPVYHZUQY-LADGPHEKSA-N	0	0	446.459	3.836	10	5		IHBERN
Cc1ccccc1N1C[C@H](c2nnc(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)s2)CC1=O	ZINC000020579590	525226855	/nfs/dbraw/zinc/22/68/55/525226855.db2.gz	KBWJSHJAPREUKH-ZNFPLGDCSA-N	0	0	449.492	3.927	10	5		IHBERN
Cc1nn2c(SCC(=O)Nc3ccccc3C(F)(F)F)nc3ccccc3c2nc1=O	ZINC000098082117	563200500	/nfs/dbraw/zinc/20/05/00/563200500.db2.gz	CWVJUERTCAQQRU-UHFFFAOYSA-N	0	0	445.426	3.696	10	5		IHBERN
Cc1cccc(N2C(=O)[C@H](N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)[C@H]2c2ccc(F)cc2)c1	ZINC000002462886	569403831	/nfs/dbraw/zinc/40/38/31/569403831.db2.gz	GCKXYRPKXPPBRT-NHCUHLMSSA-N	0	0	445.406	3.795	10	5		IHBERN
C[C@@H]1CC[C@@H]2[C@](C)(O)[C@@H]3CC[C@H]4[C@H]5CC(=O)[C@@H]6C[C@H](O)CC[C@@]6(C)[C@@H]5C[C@@H]4[C@@H]3C[N@@+]2([O-])C1	ZINC000257535652	717178581	/nfs/dbraw/zinc/17/85/81/717178581.db2.gz	RTQDXHMAHWNJLQ-IOYKBUTBSA-N	0	0	445.644	3.899	10	5		IHBERN
C[C@@H]1CC[C@@H]2[C@](C)(O)[C@@H]3CC[C@H]4[C@H]5CC(=O)[C@@H]6C[C@H](O)CC[C@@]6(C)[C@@H]5C[C@@H]4[C@H]3C[N@+]2([O-])C1	ZINC000257535655	717178585	/nfs/dbraw/zinc/17/85/85/717178585.db2.gz	RTQDXHMAHWNJLQ-LSOBMIOXSA-N	0	0	445.644	3.899	10	5		IHBERN
C[C@H]1CC[C@H]2[C@@](C)(O)[C@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4CC(=O)[C@H]4C[C@H](O)CC[C@]54C)[C@@H]3C[N@+]2([O-])C1	ZINC000253393682	717165876	/nfs/dbraw/zinc/16/58/76/717165876.db2.gz	ZSDBUJBJWGVNKA-FKAHYCTHSA-N	0	0	446.652	3.790	10	5		IHBERN
[NH3+][C@H](CC(=O)[O-])[C@H](C(=O)OCC1c2ccccc2-c2ccccc21)c1ccc([N+](=O)[O-])cc1	ZINC000021301734	527384094	/nfs/dbraw/zinc/38/40/94/527384094.db2.gz	UWHYWQPVYHZUQY-ISKFKSNPSA-N	0	0	446.459	3.836	10	5		IHBERN
Cc1ccccc1N1C[C@@H](c2nnc(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)s2)CC1=O	ZINC000020579586	525226198	/nfs/dbraw/zinc/22/61/98/525226198.db2.gz	KBWJSHJAPREUKH-SCOAYWHSSA-N	0	0	449.492	3.927	10	5		IHBERN
CCOc1ccc2c(c1)s/c(=N\C(=O)/C=C/c1cccc([N+](=O)[O-])c1)n2CCOC	ZINC000009279881	569294923	/nfs/dbraw/zinc/29/49/23/569294923.db2.gz	UAOYITOKWVIFEX-SAKSVJJPSA-N	0	0	427.482	3.797	10	5		IHBERN
CC(C)COC[C@H](O)CN[C@H](Cc1ccccc1)c1nc(-c2ccc([N+](=O)[O-])cc2)no1	ZINC000036154885	568964629	/nfs/dbraw/zinc/96/46/29/568964629.db2.gz	OXNPJKVQNGONHY-NHCUHLMSSA-N	0	0	440.500	3.552	10	5		IHBERN
C[N+](C)(C)CCO[P@](=O)([O-])OC[C@@H](COCc1ccccc1)OCc1ccccc1	ZINC000015206761	563017708	/nfs/dbraw/zinc/01/77/08/563017708.db2.gz	SAFMOEAXGRUPBZ-JOCHJYFZSA-O	0	0	438.481	3.628	10	5		IHBERN
C[N+](C)(C)CCO[P@](=O)([O-])OC[C@H](COCc1ccccc1)OCc1ccccc1	ZINC000015206769	563017728	/nfs/dbraw/zinc/01/77/28/563017728.db2.gz	SAFMOEAXGRUPBZ-QFIPXVFZSA-O	0	0	438.481	3.628	10	5		IHBERN
Cc1cccc(N2C(=O)[C@@H](N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)[C@H]2c2ccc(F)cc2)c1	ZINC000002462887	569403824	/nfs/dbraw/zinc/40/38/24/569403824.db2.gz	GCKXYRPKXPPBRT-RTWAWAEBSA-N	0	0	445.406	3.795	10	5		IHBERN
C[N+](C)(C)CCO[P@@](=O)(OCCCCCCC(=O)[O-])Oc1ccc([N+](=O)[O-])cc1	ZINC000585138905	717184710	/nfs/dbraw/zinc/18/47/10/717184710.db2.gz	CFXKKUURXDOVIU-GDLZYMKVSA-O	0	0	433.418	3.856	10	5		IHBERN
O=C(COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O)c1ccc(F)cc1	ZINC000020457425	526945757	/nfs/dbraw/zinc/94/57/57/526945757.db2.gz	WYBHGXSQTYKGNI-BAEXCKCRSA-N	0	0	438.411	3.531	10	5		IHBERN
CC(C)COC[C@@H](O)CN[C@@H](Cc1ccccc1)c1nc(-c2ccc([N+](=O)[O-])cc2)no1	ZINC000036154882	568964704	/nfs/dbraw/zinc/96/47/04/568964704.db2.gz	OXNPJKVQNGONHY-SFTDATJTSA-N	0	0	440.500	3.552	10	5		IHBERN
C[C@H]1CC[C@H]2[C@@](C)(O)[C@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4CC(=O)[C@H]4C[C@H](O)CC[C@]54C)[C@@H]3C[N@@+]2([O-])C1	ZINC000253393683	717165843	/nfs/dbraw/zinc/16/58/43/717165843.db2.gz	ZSDBUJBJWGVNKA-IMNHPGOESA-N	0	0	446.652	3.790	10	5		IHBERN
O=C([C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCCC[C@H]12)N1CCN(c2ccccc2F)CC1	ZINC000035870863	526515337	/nfs/dbraw/zinc/51/53/37/526515337.db2.gz	CXLYMTDSSDOHGE-DENIHFKCSA-N	0	0	438.503	3.614	10	5		IHBERN