smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCc1nnc(S/C(=C\c2cc([N+](=O)[O-])ccc2O)C(=O)[O-])o1	ZINC000038423292	463445665	/nfs/dbraw/zinc/44/56/65/463445665.db2.gz	OJWOMKNIMMZCLV-POHAHGRESA-N	-1	1	337.313	2.464	40	5		EEBBMM
CN(C)c1ccc(C(=O)c2ccc([N+](=O)[O-])cc2C(=O)[O-])c(O)c1	ZINC000002387143	462592586	/nfs/dbraw/zinc/59/25/86/462592586.db2.gz	PRRWAMBIGMTQIQ-UHFFFAOYSA-N	-1	1	330.296	2.296	40	5	in-vitro	EEBBMM
CC(C)c1cc([N-]S(=O)(=O)c2cc(F)cc([N+](=O)[O-])c2)[nH]n1	ZINC000096469249	463277583	/nfs/dbraw/zinc/27/75/83/463277583.db2.gz	YYYWEAHWNCINDX-UHFFFAOYSA-N	-1	1	328.325	2.381	40	5		EEBBMM
CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1OC	ZINC000409344591	466686835	/nfs/dbraw/zinc/68/68/35/466686835.db2.gz	HGXXIRBUXYFWQF-ALCCZGGFSA-N	-1	1	333.300	2.374	40	5		EEBBMM
Cc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(C)c(C(N)=O)c1	ZINC000047219421	462756656	/nfs/dbraw/zinc/75/66/56/462756656.db2.gz	KPZQIEKXSLQTRI-UHFFFAOYSA-N	-1	1	349.368	2.111	40	5		EEBBMM
CCOc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc1OCC	ZINC000015009304	462938328	/nfs/dbraw/zinc/93/83/28/462938328.db2.gz	WSBKSAQVULWSAN-SOFGYWHQSA-N	-1	1	347.327	2.352	40	5		EEBBMM
Cc1cnc(C[N-]S(=O)(=O)c2cc(F)c(C)c([N+](=O)[O-])c2)s1	ZINC000195567393	464078321	/nfs/dbraw/zinc/07/83/21/464078321.db2.gz	JRFFFILWGFTANQ-UHFFFAOYSA-N	-1	1	345.377	2.286	40	5		EEBBMM
CCOc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)c(OCC)c1	ZINC000015009270	462937671	/nfs/dbraw/zinc/93/76/71/462937671.db2.gz	MALWWWHYBQEKFD-SOFGYWHQSA-N	-1	1	347.327	2.352	40	5		EEBBMM
O=C(CSc1nccc(=O)[n-]1)Nc1ccc(Cl)c([N+](=O)[O-])c1	ZINC000033657060	463423716	/nfs/dbraw/zinc/42/37/16/463423716.db2.gz	MQOAOBKIDHPDEV-UHFFFAOYSA-N	-1	1	340.748	2.475	40	5		EEBBMM
O=C(NC[C@@H]1[C@@H]2Cc3ccccc3[C@H]12)c1c[n-]c(=O)c([N+](=O)[O-])c1	ZINC000193731613	240286261	/nfs/dbraw/zinc/28/62/61/240286261.db2.gz	HVNYTBBEURBMOJ-GUTXKFCHSA-N	-1	1	325.324	2.011	40	5		EEBBMM
CNC(=O)c1cc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)ccc1C	ZINC000408597629	466681839	/nfs/dbraw/zinc/68/18/39/466681839.db2.gz	VQCNLOORRGMNAD-UHFFFAOYSA-N	-1	1	349.368	2.064	40	5		EEBBMM
O=C1[C@@H]2Sc3ccccc3NC2=C([O-])N1c1cccc([N+](=O)[O-])c1	ZINC000102938083	463393592	/nfs/dbraw/zinc/39/35/92/463393592.db2.gz	YLNRKQNNHZDAES-ZIAGYGMSSA-N	-1	1	341.348	2.423	40	5		EEBBMM
Cc1cccc2[nH]cc(CCNC(=O)c3c[n-]c(=O)c([N+](=O)[O-])c3)c21	ZINC000193547191	240207895	/nfs/dbraw/zinc/20/78/95/240207895.db2.gz	XOLZXHWZRZPJRI-UHFFFAOYSA-N	-1	1	340.339	2.458	40	5		EEBBMM
Cc1cc([N+](=O)[O-])ccc1[N-]S(=O)(=O)c1ccc(C)c(C(N)=O)c1	ZINC000223281776	464139584	/nfs/dbraw/zinc/13/95/84/464139584.db2.gz	JYXQUAFTHOYYAS-UHFFFAOYSA-N	-1	1	349.368	2.111	40	5		EEBBMM
Cc1n[nH]c([N-]S(=O)(=O)c2cc(F)c(C)c([N+](=O)[O-])c2)c1C	ZINC000191904201	534848938	/nfs/dbraw/zinc/84/89/38/534848938.db2.gz	ODUKYHXWARPWFW-UHFFFAOYSA-N	-1	1	328.325	2.183	40	5		EEBBMM
O=C1[C@H]2Sc3ccccc3NC2=C([O-])N1c1cccc([N+](=O)[O-])c1	ZINC000001624749	462585315	/nfs/dbraw/zinc/58/53/15/462585315.db2.gz	YLNRKQNNHZDAES-KGLIPLIRSA-N	-1	1	341.348	2.423	40	5		EEBBMM
O=C([N-]N1C(=O)c2cccc([N+](=O)[O-])c2C1=O)c1ccccc1Cl	ZINC000007881739	462755639	/nfs/dbraw/zinc/75/56/39/462755639.db2.gz	GULYAZOOLOPYGN-UHFFFAOYSA-N	-1	1	345.698	2.189	40	5		EEBBMM
Cc1nc(C[N-]S(=O)(=O)c2cc(F)c(C)c([N+](=O)[O-])c2)oc1C	ZINC000097097267	463322570	/nfs/dbraw/zinc/32/25/70/463322570.db2.gz	DMHGLGZLUHNYPE-UHFFFAOYSA-N	-1	1	343.336	2.126	40	5		EEBBMM
CC(=O)N(C)c1ccc(S(=O)(=O)[N-]c2ccc([N+](=O)[O-])cc2)cc1	ZINC000223273360	464139372	/nfs/dbraw/zinc/13/93/72/464139372.db2.gz	HBMUXFSPSBNVQT-UHFFFAOYSA-N	-1	1	349.368	2.378	40	5		EEBBMM
Cc1cc2[nH]c(=O)oc2cc1S(=O)(=O)[N-]c1cccc([N+](=O)[O-])c1	ZINC000223320180	464141206	/nfs/dbraw/zinc/14/12/06/464141206.db2.gz	NQGFSWBFWBCEJL-UHFFFAOYSA-N	-1	1	349.324	2.139	40	5		EEBBMM
Cc1cc(=O)[n-]c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)n1	ZINC000009143561	462798422	/nfs/dbraw/zinc/79/84/22/462798422.db2.gz	QWENPLZCDWWOMH-UHFFFAOYSA-N	-1	1	334.357	2.026	40	5		EEBBMM
O=C([O-])c1cc(S(=O)(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c[nH]1	ZINC000253393901	464999061	/nfs/dbraw/zinc/99/90/61/464999061.db2.gz	VJYWPTQOOCPLJS-UHFFFAOYSA-N	-1	1	345.720	2.075	40	5		EEBBMM
CCCOc1c(OC)cc(C=C2NC(=S)[N-]C2=O)cc1[N+](=O)[O-]	ZINC000005952100	462672841	/nfs/dbraw/zinc/67/28/41/462672841.db2.gz	VLSBBKNCQFYNIT-WEVVVXLNSA-N	-1	1	337.357	2.149	40	5		EEBBMM
CC(=O)N(C)c1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)cc1	ZINC000078234628	217032068	/nfs/dbraw/zinc/03/20/68/217032068.db2.gz	CJUHQYAMDWOZHP-UHFFFAOYSA-N	-1	1	349.368	2.378	40	5		EEBBMM
O=C(CSc1nccc(=O)[n-]1)Nc1cc([N+](=O)[O-])ccc1Cl	ZINC000408544308	466680544	/nfs/dbraw/zinc/68/05/44/466680544.db2.gz	VHNJGLMERNKLEB-UHFFFAOYSA-N	-1	1	340.748	2.475	40	5		EEBBMM
Cc1nc(C(C)(C)C)[n-]c(=O)c1C(=O)NCc1cccc([N+](=O)[O-])c1	ZINC000081596004	463468273	/nfs/dbraw/zinc/46/82/73/463468273.db2.gz	RNNNLAQLKLYOJK-UHFFFAOYSA-N	-1	1	344.371	2.214	40	5		EEBBMM
O=C(NC[C@H]1[C@@H]2c3ccccc3C[C@H]12)c1c[n-]c(=O)c([N+](=O)[O-])c1	ZINC000193731597	240284760	/nfs/dbraw/zinc/28/47/60/240284760.db2.gz	HVNYTBBEURBMOJ-UMVBOHGHSA-N	-1	1	325.324	2.011	40	5		EEBBMM
O=C1[C@H]2Sc3ccccc3NC2=C([O-])N1c1cccc([N+](=O)[O-])c1	ZINC000102938088	285011130	/nfs/dbraw/zinc/01/11/30/285011130.db2.gz	YLNRKQNNHZDAES-KBPBESRZSA-N	-1	1	341.348	2.423	40	5		EEBBMM
O=C1[C@@H]2Sc3ccccc3NC2=C([O-])N1c1cccc([N+](=O)[O-])c1	ZINC000102938085	285011547	/nfs/dbraw/zinc/01/15/47/285011547.db2.gz	YLNRKQNNHZDAES-UONOGXRCSA-N	-1	1	341.348	2.423	40	5		EEBBMM
Cc1cc(=O)[n-]c(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)n1	ZINC000006160934	462678972	/nfs/dbraw/zinc/67/89/72/462678972.db2.gz	OMOXDNPNQDLGFK-UHFFFAOYSA-N	-1	1	334.357	2.026	40	5		EEBBMM
CCCCS(=O)(=O)[N-]c1cc(C(=O)OCC)cc([N+](=O)[O-])c1	ZINC000001655449	462585433	/nfs/dbraw/zinc/58/54/33/462585433.db2.gz	NLANBLXIFVQSPC-UHFFFAOYSA-N	-1	1	330.362	2.313	40	5		EEBBMM
O=[N+]([O-])c1cccc(CS(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)c1	ZINC000020453267	212130687	/nfs/dbraw/zinc/13/06/87/212130687.db2.gz	IXIBYZPOQUDFKO-UHFFFAOYSA-N	-1	1	337.313	2.445	40	5		EEBBMM
CCc1nc(SC(=Cc2cc([N+](=O)[O-])ccc2O)C(=O)[O-])n[nH]1	ZINC000038419927	463445811	/nfs/dbraw/zinc/44/58/11/463445811.db2.gz	BMAUVEMSWBBQNK-POHAHGRESA-N	-1	1	336.329	2.199	40	5		EEBBMM