smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)N(C)c1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2C)cc1	ZINC000135677682	206128561	/nfs/dbraw/zinc/12/85/61/206128561.db2.gz	XONNFTKSHOKTAK-UHFFFAOYSA-N	-1	1	363.395	2.687	40	5		FFBBMM
O=C([O-])c1cc(Cl)ccc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000013263426	205094945	/nfs/dbraw/zinc/09/49/45/205094945.db2.gz	BLYJYNUUDZQINY-UHFFFAOYSA-N	-1	1	356.743	2.747	40	5		FFBBMM
O=C([O-])c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1Cl	ZINC000060554425	507561342	/nfs/dbraw/zinc/56/13/42/507561342.db2.gz	GHQISMJZJQNTOP-UHFFFAOYSA-N	-1	1	356.743	2.747	40	5		FFBBMM
COC(=O)c1cccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)c1C	ZINC000007363513	506556140	/nfs/dbraw/zinc/55/61/40/506556140.db2.gz	WBXDBIJJBWUVMU-UHFFFAOYSA-N	-1	1	364.379	2.799	40	5		FFBBMM
CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1OC(C)C	ZINC000013123902	506929329	/nfs/dbraw/zinc/92/93/29/506929329.db2.gz	IQDHVHBUPVGLOE-VURMDHGXSA-N	-1	1	361.354	2.740	40	5		FFBBMM
COc1ccc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2C)cc1OC	ZINC000006362247	506478699	/nfs/dbraw/zinc/47/86/99/506478699.db2.gz	UUQAVXDKKQWLJH-UHFFFAOYSA-N	-1	1	352.368	2.721	40	5		FFBBMM
O=C1CCCN1c1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)cc1	ZINC000007708181	506583829	/nfs/dbraw/zinc/58/38/29/506583829.db2.gz	RZVKZYZYOGPDBM-UHFFFAOYSA-N	-1	1	361.379	2.522	40	5		FFBBMM
CC(=O)Nc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2C)cc1C	ZINC000408601159	513088575	/nfs/dbraw/zinc/08/85/75/513088575.db2.gz	AFJMDWPPFYFTMD-UHFFFAOYSA-N	-1	1	363.395	2.971	40	5		FFBBMM
CC(=O)N(C)c1ccc(S(=O)(=O)[N-]c2ccc([N+](=O)[O-])cc2C)cc1	ZINC000093928870	508161384	/nfs/dbraw/zinc/16/13/84/508161384.db2.gz	FMCLXECILIWSQF-UHFFFAOYSA-N	-1	1	363.395	2.687	40	5		FFBBMM
CCOC(=O)c1cccc([N-]S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c1	ZINC000013667871	220081571	/nfs/dbraw/zinc/08/15/71/220081571.db2.gz	QPXWPNPTHDUOHC-UHFFFAOYSA-N	-1	1	364.379	2.881	40	5		FFBBMM
Cc1c(NC(=O)c2cnc(-c3ccccc3)[n-]c2=O)cccc1[N+](=O)[O-]	ZINC000019937312	220306079	/nfs/dbraw/zinc/30/60/79/220306079.db2.gz	MRGRJCPMLXXMLL-UHFFFAOYSA-N	-1	1	350.334	2.906	40	5		FFBBMM
Cc1cc([N+](=O)[O-])ccc1NS(=O)(=O)c1ccc(CCC(=O)[O-])cc1	ZINC000223256656	509333901	/nfs/dbraw/zinc/33/39/01/509333901.db2.gz	LELYKKHJBWSGES-UHFFFAOYSA-N	-1	1	364.379	2.721	40	5		FFBBMM
COC(=O)c1cc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2C)ccc1C	ZINC000223801095	222794537	/nfs/dbraw/zinc/79/45/37/222794537.db2.gz	XJXSKJVIDDXLKQ-UHFFFAOYSA-N	-1	1	364.379	2.799	40	5		FFBBMM
COC(=O)c1ccc(C)c(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2C)c1	ZINC000223836510	509349989	/nfs/dbraw/zinc/34/99/89/509349989.db2.gz	YUYNNTGXKATAES-UHFFFAOYSA-N	-1	1	364.379	2.799	40	5		FFBBMM
CC(=O)Nc1ccc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2C)cc1C	ZINC000408601287	263478961	/nfs/dbraw/zinc/47/89/61/263478961.db2.gz	ASOAVOWLCJRXSF-UHFFFAOYSA-N	-1	1	363.395	2.971	40	5		FFBBMM
CCCc1nc(SC(=Cc2cc([N+](=O)[O-])ccc2O)C(=O)[O-])n[nH]1	ZINC000038419731	506437595	/nfs/dbraw/zinc/43/75/95/506437595.db2.gz	VBNBYPKOBWCLSO-XFFZJAGNSA-N	-1	1	350.356	2.589	40	5		FFBBMM
O=C([O-])c1cc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc1Cl	ZINC000047318035	507307681	/nfs/dbraw/zinc/30/76/81/507307681.db2.gz	OHGQMVOHLDQMNS-UHFFFAOYSA-N	-1	1	356.743	2.747	40	5		FFBBMM
O=C1[N-]C(=S)SC1=Cc1cc([N+](=O)[O-])ccc1N1CCOCC1	ZINC000033729654	263397263	/nfs/dbraw/zinc/39/72/63/263397263.db2.gz	PIJVFMIXDBICRW-XYOKQWHBSA-N	-1	1	351.409	2.761	40	5		FFBBMM
Cc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)Cc1cccc([N+](=O)[O-])c1	ZINC000020111185	507213650	/nfs/dbraw/zinc/21/36/50/507213650.db2.gz	WYWSTGXAGWZWGG-UHFFFAOYSA-N	-1	1	351.340	2.753	40	5		FFBBMM
CCOC(=O)Nc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)cc1	ZINC000408552640	513086857	/nfs/dbraw/zinc/08/68/57/513086857.db2.gz	MGFMQZYVBHFOPY-UHFFFAOYSA-N	-1	1	365.367	2.964	40	5		FFBBMM
O=C1[N-]C(=S)NC1=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1	ZINC000408719568	513092644	/nfs/dbraw/zinc/09/26/44/513092644.db2.gz	WSGOLZBNIMOKJT-OQLLNIDSSA-N	-1	1	355.375	2.519	40	5		FFBBMM
COC(=O)c1cc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2C)ccc1C	ZINC000223800922	509347994	/nfs/dbraw/zinc/34/79/94/509347994.db2.gz	YTGIHQHPVCDWSO-UHFFFAOYSA-N	-1	1	364.379	2.799	40	5		FFBBMM
COc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1OC	ZINC000007363388	263350285	/nfs/dbraw/zinc/35/02/85/263350285.db2.gz	JZOJVRZYRYPYRC-UHFFFAOYSA-N	-1	1	352.368	2.721	40	5		FFBBMM
COc1c([N+](=O)[O-])cc([N-]C(=O)c2ccccc2[N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000103933568	508324326	/nfs/dbraw/zinc/32/43/26/508324326.db2.gz	GYIUOYVEWPBUOH-UHFFFAOYSA-N	-1	1	362.254	2.672	40	5		FFBBMM
O=C([N-]c1nnc(-c2ccccc2)o1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	ZINC000009062137	506679412	/nfs/dbraw/zinc/67/94/12/506679412.db2.gz	XHCNXQNNHJBZHF-UHFFFAOYSA-N	-1	1	355.266	2.805	40	5		FFBBMM
Cc1ccc([N+](=O)[O-])cc1NC(=O)c1cnc(-c2ccccc2)[n-]c1=O	ZINC000019937310	507205806	/nfs/dbraw/zinc/20/58/06/507205806.db2.gz	DXRLOBQYHWRCQA-UHFFFAOYSA-N	-1	1	350.334	2.906	40	5		FFBBMM
O=C([O-])C1CCN(Cc2c(-c3ccco3)nc3ccc([N+](=O)[O-])cn32)CC1	ZINC000006740888	506502155	/nfs/dbraw/zinc/50/21/55/506502155.db2.gz	GDJZDIGBPAZGQU-UHFFFAOYSA-N	-1	1	370.365	2.799	40	5		FFBBMM
O=C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cnc2ccccc2c1[O-]	ZINC000005646912	506452628	/nfs/dbraw/zinc/45/26/28/506452628.db2.gz	VFBZSBVJUOWFJO-UHFFFAOYSA-N	-1	1	354.278	2.597	40	5		FFBBMM
CCc1c(C)nc(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)[n-]c1=O	ZINC000006667754	210091290	/nfs/dbraw/zinc/09/12/90/210091290.db2.gz	VGDAJZQPLJYFLM-UHFFFAOYSA-N	-1	1	362.411	2.588	40	5		FFBBMM
COc1ccc(S(=O)(=O)[N-]c2ccc([N+](=O)[O-])cc2C)cc1OC	ZINC000014256196	211088512	/nfs/dbraw/zinc/08/85/12/211088512.db2.gz	RLSHLUHRIDDSKO-UHFFFAOYSA-N	-1	1	352.368	2.721	40	5		FFBBMM
COC(=O)c1ccc(C)c([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)c1	ZINC000007363403	506556996	/nfs/dbraw/zinc/55/69/96/506556996.db2.gz	LDQNYIJZYLUYHH-UHFFFAOYSA-N	-1	1	364.379	2.799	40	5		FFBBMM
C=Cn1nnc([N-]C(=O)c2sc3c(cccc3[N+](=O)[O-])c2Cl)n1	ZINC000010119611	506729134	/nfs/dbraw/zinc/72/91/34/506729134.db2.gz	PDEXOMXDJDPAES-UHFFFAOYSA-N	-1	1	350.747	2.802	40	5		FFBBMM
Cc1cc(=O)[n-]c(SCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)n1	ZINC000408544517	513086159	/nfs/dbraw/zinc/08/61/59/513086159.db2.gz	UMWGVJOBFCAIAT-UHFFFAOYSA-N	-1	1	354.775	2.783	40	5		FFBBMM
CC(=O)N(C)c1ccc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2C)cc1	ZINC000078234642	507848336	/nfs/dbraw/zinc/84/83/36/507848336.db2.gz	PQIYQWSDHGJIEN-UHFFFAOYSA-N	-1	1	363.395	2.687	40	5		FFBBMM
COC(=O)c1ccc(C)c(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2C)c1	ZINC000045712577	507006399	/nfs/dbraw/zinc/00/63/99/507006399.db2.gz	RBOJRTHSJJVQCR-UHFFFAOYSA-N	-1	1	364.379	2.799	40	5		FFBBMM
Nc1cc(=O)[n-]c(Sc2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])n1	ZINC000016476987	220185364	/nfs/dbraw/zinc/18/53/64/220185364.db2.gz	UKTODVOSPOXOHW-UHFFFAOYSA-N	-1	1	368.374	2.643	40	5		FFBBMM