smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(C2=NO[C@H](c3ccco3)C2)cc1	ZINC000005579438	562944240	/nfs/dbraw/zinc/94/42/40/562944240.db2.gz	XMKNEKNCBQOPCV-IBGZPJMESA-N	-1	0	427.438	4.163	1	5		IIBFRM
CCCCCNC(=O)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Nc1ccc(C)cc1C	ZINC000035902116	563090379	/nfs/dbraw/zinc/09/03/79/563090379.db2.gz	AUEYPIRVTQOLKH-UHFFFAOYSA-N	-1	0	434.518	4.133	1	5		IIBFRM
COc1ccc2nc(/C=C/c3cccc([N+](=O)[O-])c3)n(-c3cccc(C(=O)[O-])c3)c(=O)c2c1	ZINC000058541131	563144266	/nfs/dbraw/zinc/14/42/66/563144266.db2.gz	RCYRDLKSQJZDNH-DHZHZOJOSA-N	-1	0	443.415	4.171	1	5		IIBFRM
CCCN(CCC)c1c([N+](=O)[O-])cc(S(=O)(=O)[N-]c2cccc(F)c2)cc1[N+](=O)[O-]	ZINC000040565423	563104777	/nfs/dbraw/zinc/10/47/77/563104777.db2.gz	QCGQJKBZPXLHEG-UHFFFAOYSA-N	-1	0	440.453	4.069	1	5		IIBFRM
Cc1ccc(-n2nc(-c3ccc([N-]S(=O)(=O)c4ccccc4[N+](=O)[O-])cc3)cc2N)cc1	ZINC000026390845	563031648	/nfs/dbraw/zinc/03/16/48/563031648.db2.gz	JZKRZAQZWNLPQY-UHFFFAOYSA-N	-1	0	449.492	4.139	1	5		IIBFRM
CCCCCNC(=O)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Nc1cc(C)cc(C)c1	ZINC000036190356	563091944	/nfs/dbraw/zinc/09/19/44/563091944.db2.gz	DQRYGXUTHQISAW-UHFFFAOYSA-N	-1	0	434.518	4.133	1	5		IIBFRM
O=C([O-])Cc1nn(Cc2ccc(Br)cc2F)c(=O)c2cc3ccccc3cc12	ZINC000012343983	562981255	/nfs/dbraw/zinc/98/12/55/562981255.db2.gz	OAIUSPVUOPBGKV-UHFFFAOYSA-N	-1	0	441.256	4.127	1	5		IIBFRM
COc1ccc2nc(/C=C/c3ccc([N+](=O)[O-])cc3)n(-c3cccc(C(=O)[O-])c3)c(=O)c2c1	ZINC000058590674	563145451	/nfs/dbraw/zinc/14/54/51/563145451.db2.gz	QGELATWZMBBEFM-KPKJPENVSA-N	-1	0	443.415	4.171	1	5		IIBFRM
CCCCCNC(=O)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Nc1c(C)cccc1C	ZINC000035827478	563090105	/nfs/dbraw/zinc/09/01/05/563090105.db2.gz	GCTPICZXMFRDTI-UHFFFAOYSA-N	-1	0	434.518	4.133	1	5		IIBFRM
CCCCCNC(=O)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Nc1c(C)cc(C)cc1C	ZINC000035998304	563090663	/nfs/dbraw/zinc/09/06/63/563090663.db2.gz	DTVMDLPSENVVDE-UHFFFAOYSA-N	-1	0	448.545	4.442	1	5		IIBFRM
CCCCCNC(=O)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Nc1cc(C)ccc1C	ZINC000040564768	563104701	/nfs/dbraw/zinc/10/47/01/563104701.db2.gz	YLMJWOCVTALBJL-UHFFFAOYSA-N	-1	0	434.518	4.133	1	5		IIBFRM
CCOC(=O)c1cc(NC(=O)c2ccccc2)c(=O)n2c(cc3c2cccc3Cl)c1[O-]	ZINC000001856333	562924924	/nfs/dbraw/zinc/92/49/24/562924924.db2.gz	HVJIICUNLYOSAD-UHFFFAOYSA-N	-1	0	436.851	4.241	1	5		IIBFRM
Cc1ccc2nc(/C=C/c3cccc([N+](=O)[O-])c3)n(-c3ccc(C(=O)[O-])cc3)c(=O)c2c1	ZINC000058568501	563144594	/nfs/dbraw/zinc/14/45/94/563144594.db2.gz	TYUCUCMQIPGMAW-WUXMJOGZSA-N	-1	0	427.416	4.471	1	5		IIBFRM
O=C([O-])Cc1cc([N+](=O)[O-])c([N+](=O)[O-])cc1Oc1c(Cl)cc(Cl)cc1[N+](=O)[O-]	ZINC000049589365	563138982	/nfs/dbraw/zinc/13/89/82/563138982.db2.gz	SCXNWFNFMCZTGS-UHFFFAOYSA-N	-1	0	432.128	4.137	1	5		IIBFRM
CCCCCNC(=O)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Nc1cccc(C)c1C	ZINC000035827477	563090122	/nfs/dbraw/zinc/09/01/22/563090122.db2.gz	MBGNUFJWISUWKT-UHFFFAOYSA-N	-1	0	434.518	4.133	1	5		IIBFRM
CCCCCCc1cc([S@](C)(=O)=NC(N)=O)cc2c1oc1ccc(C(=O)[O-])cc1c2=O	ZINC000060168545	563147022	/nfs/dbraw/zinc/14/70/22/563147022.db2.gz	ZIYPUCXOKPJILR-HKBQPEDESA-N	-1	0	444.509	4.303	1	5		IIBFRM
CCCCCCNC(=O)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(C)cc1	ZINC000036190359	563092038	/nfs/dbraw/zinc/09/20/38/563092038.db2.gz	QZJDWMYQUUOVPQ-UHFFFAOYSA-N	-1	0	435.502	4.264	1	5		IIBFRM
Cc1ccc2nc(Sc3cc([N+](=O)[O-])ccc3C(=O)[O-])n(-c3ccccc3)c(=O)c2c1	ZINC000096258072	563196501	/nfs/dbraw/zinc/19/65/01/563196501.db2.gz	NBNOPWBYFTZEGT-UHFFFAOYSA-N	-1	0	433.445	4.452	1	5		IIBFRM
CC(C)(C)c1ccc(CCC(=S)NCc2ccc([N-]S(C)(=O)=O)c([N+](=O)[O-])c2)cc1	ZINC000036486299	563095697	/nfs/dbraw/zinc/09/56/97/563095697.db2.gz	WJKWETUNXPJMOL-UHFFFAOYSA-N	-1	0	449.598	4.314	1	5		IIBFRM
Cc1cc(C(=O)[O-])nn1Cc1cc(Br)ccc1OCc1cccc([N+](=O)[O-])c1	ZINC000040762890	563106313	/nfs/dbraw/zinc/10/63/13/563106313.db2.gz	PEFWYQSRMAXILL-UHFFFAOYSA-N	-1	0	446.257	4.188	1	5		IIBFRM
CCCCCNC(=O)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Sc1ccc(C)cc1	ZINC000035998043	563090674	/nfs/dbraw/zinc/09/06/74/563090674.db2.gz	IQOPTPWQQQOGLW-UHFFFAOYSA-N	-1	0	437.543	4.233	1	5		IIBFRM
Cc1ccc2c(c1)c(-c1ccc(C)[nH]c1=O)c(C(=O)[O-])n2Cc1cc([N+](=O)[O-])ccc1F	ZINC000084729379	563178448	/nfs/dbraw/zinc/17/84/48/563178448.db2.gz	JRHADLGIHRUXGX-UHFFFAOYSA-N	-1	0	435.411	4.407	1	5		IIBFRM
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)Nc1cc(N2CCC[C@H]2C(=O)[O-])ccc1[N+](=O)[O-]	ZINC000013553381	562992832	/nfs/dbraw/zinc/99/28/32/562992832.db2.gz	VQJLJGFMNFFKDI-YDPGBSGYSA-N	-1	0	447.532	4.064	1	5		IIBFRM
CCCCCNC(=O)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Sc1ccccc1C	ZINC000035819569	563089974	/nfs/dbraw/zinc/08/99/74/563089974.db2.gz	CXVCEHQWAIZMJU-UHFFFAOYSA-N	-1	0	437.543	4.233	1	5		IIBFRM
CC1=C(C(=O)[O-])[C@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OC/C=C/c2ccccc2)=C(C)N1	ZINC000028568000	563058403	/nfs/dbraw/zinc/05/84/03/563058403.db2.gz	ULEJCAREEWJVCF-FNNXTJRKSA-N	-1	0	434.448	4.171	1	5		IIBFRM
CC(C)(C)NC(=O)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1	ZINC000035902336	563090351	/nfs/dbraw/zinc/09/03/51/563090351.db2.gz	DTHMAIBRMAAIJG-UHFFFAOYSA-N	-1	0	443.934	4.186	1	5		IIBFRM
Cc1ccc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]C(=O)NC2CCCCC2)cc1	ZINC000036190328	563091932	/nfs/dbraw/zinc/09/19/32/563091932.db2.gz	IDPWSIWQGCMVFU-UHFFFAOYSA-N	-1	0	433.486	4.016	1	5		IIBFRM
Cc1ccc(-n2nc(-c3ccc([N-]S(=O)(=O)c4ccc([N+](=O)[O-])cc4)cc3)cc2N)cc1	ZINC000026378183	563031255	/nfs/dbraw/zinc/03/12/55/563031255.db2.gz	LLDXCXPWVDBVNS-UHFFFAOYSA-N	-1	0	449.492	4.139	1	5		IIBFRM
O=C([O-])c1ccc(-n2c(=O)c3cc(F)ccc3nc2/C=C/c2cccc([N+](=O)[O-])c2)cc1	ZINC000058575396	563144757	/nfs/dbraw/zinc/14/47/57/563144757.db2.gz	QGGFOIODGFERBM-NYYWCZLTSA-N	-1	0	431.379	4.302	1	5		IIBFRM
COC(=O)c1ccc([N-]S(=O)(=O)c2sc3ccc(Cl)cc3c2C)c([N+](=O)[O-])c1	ZINC000013587570	562995715	/nfs/dbraw/zinc/99/57/15/562995715.db2.gz	UWQKSXFJZSTDPS-UHFFFAOYSA-N	-1	0	440.886	4.359	1	5		IIBFRM
CC1=C(C(=O)[O-])[C@@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OC/C=C/c2ccccc2)=C(C)N1	ZINC000028567999	563058400	/nfs/dbraw/zinc/05/84/00/563058400.db2.gz	ULEJCAREEWJVCF-HWWNHIDJSA-N	-1	0	434.448	4.171	1	5		IIBFRM
O=[N+]([O-])c1ccc(-c2nc(S(=O)(=O)C(F)(F)C(F)F)[n-]c2-c2ccc(F)cc2)cc1	ZINC000040504856	563104265	/nfs/dbraw/zinc/10/42/65/563104265.db2.gz	VKHBEKZMQZUTII-UHFFFAOYSA-N	-1	0	447.341	4.423	1	5		IIBFRM
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)Nc1cc(N2CCC[C@@H]2C(=O)[O-])ccc1[N+](=O)[O-]	ZINC000013553380	562992787	/nfs/dbraw/zinc/99/27/87/562992787.db2.gz	VQJLJGFMNFFKDI-ZHFAOOELSA-N	-1	0	447.532	4.064	1	5		IIBFRM
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(C2=NO[C@@H](c3ccco3)C2)cc1	ZINC000031905899	563083828	/nfs/dbraw/zinc/08/38/28/563083828.db2.gz	XMKNEKNCBQOPCV-LJQANCHMSA-N	-1	0	427.438	4.163	1	5		IIBFRM
CCCCCNC(=O)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Nc1ccc(C)c(C)c1	ZINC000040565784	563104880	/nfs/dbraw/zinc/10/48/80/563104880.db2.gz	MSFFPIVFWATNKZ-UHFFFAOYSA-N	-1	0	434.518	4.133	1	5		IIBFRM
O=C(Nc1ccc([N+](=O)[O-])cc1[O-])Nc1ccc(Br)cc1Br	ZINC000045366913	563133077	/nfs/dbraw/zinc/13/30/77/563133077.db2.gz	MGOABCWEOZZCDP-UHFFFAOYSA-N	-1	0	431.040	4.469	1	5		IIBFRM
COc1ccc2nc(/C=C/c3ccc([N+](=O)[O-])cc3)n(-c3ccc(C(=O)[O-])cc3)c(=O)c2c1	ZINC000058569257	563144661	/nfs/dbraw/zinc/14/46/61/563144661.db2.gz	ILZHIKMHEYERHC-YIXHJXPBSA-N	-1	0	443.415	4.171	1	5		IIBFRM