smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cccc(OC)c1C[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000223735662	548723908	/nfs/dbraw/zinc/72/39/08/548723908.db2.gz	BGSGEIZTVHGKBT-UHFFFAOYSA-N	-1	3	352.368	2.091	40	5		FEBBHM
O=C(NC(=S)[N-]c1ccccc1[N+](=O)[O-])c1ccc2c(c1)OCCO2	ZINC000009064017	539497603	/nfs/dbraw/zinc/49/76/03/539497603.db2.gz	MQCSWEVHCFFYRC-UHFFFAOYSA-N	-1	3	359.363	2.493	40	5		FEBBHM
O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]Cc1ccc(-n2ccnc2)cc1	ZINC000044903358	208321503	/nfs/dbraw/zinc/32/15/03/208321503.db2.gz	MFZRPBYPYXNQMX-UHFFFAOYSA-N	-1	3	358.379	2.259	40	5		FEBBHM
COC(=O)CSc1nnc([N-]C(=O)c2ccc([N+](=O)[O-])c(C)c2)s1	ZINC000223786281	548724967	/nfs/dbraw/zinc/72/49/67/548724967.db2.gz	PIMGAMDKUDLTEF-UHFFFAOYSA-N	-1	3	368.396	2.272	40	5		FEBBHM
COc1cccc(OC)c1C[N-]S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1	ZINC000223726161	548723106	/nfs/dbraw/zinc/72/31/06/548723106.db2.gz	JLQGRPULOBXXKI-UHFFFAOYSA-N	-1	3	366.395	2.399	40	5		FEBBHM
COC(=O)[C@H]([N-]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@H](O)c1ccccc1	ZINC000004824846	207052730	/nfs/dbraw/zinc/05/27/30/207052730.db2.gz	KMEZEAFDGVJMKW-HUUCEWRRSA-N	-1	3	361.310	2.190	40	5		FEBBHM
COC(=O)[C@@H]([N-]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@H](O)c1ccccc1	ZINC000004824849	207052272	/nfs/dbraw/zinc/05/22/72/207052272.db2.gz	KMEZEAFDGVJMKW-GJZGRUSLSA-N	-1	3	361.310	2.190	40	5		FEBBHM
O=C([N-]c1ccc([N+](=O)[O-])cc1N1CCOCC1)c1ccc([N+](=O)[O-])o1	ZINC000020611781	539675667	/nfs/dbraw/zinc/67/56/67/539675667.db2.gz	CBBJFARRTSSWSP-UHFFFAOYSA-N	-1	3	362.298	2.185	40	5		FEBBHM
COc1ccc([N+](=O)[O-])cc1NC(=O)C[C@@H](NCc1ccccc1)C(=O)[O-]	ZINC000039880779	208214985	/nfs/dbraw/zinc/21/49/85/208214985.db2.gz	DDCWAUZUQOIABC-OAHLLOKOSA-N	-1	3	373.365	2.175	40	5		FEBBHM
COc1cccc(OC)c1C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000033904813	539975957	/nfs/dbraw/zinc/97/59/57/539975957.db2.gz	QFGFSSMTIZAJMZ-UHFFFAOYSA-N	-1	3	352.368	2.091	40	5		FEBBHM
O=C([O-])[C@@H](Cc1cccc([N+](=O)[O-])c1)N1CCN(c2ccccc2)CC1	ZINC000225149699	132284371	/nfs/dbraw/zinc/28/43/71/132284371.db2.gz	UTCLFUKECQUBOB-GOSISDBHSA-N	-1	3	355.394	2.413	40	5		FEBBHM
CCOC(=O)Cc1nnc([N-]C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)s1	ZINC000005325725	539408204	/nfs/dbraw/zinc/40/82/04/539408204.db2.gz	LBRWAPNGDRGFLZ-UHFFFAOYSA-N	-1	3	370.774	2.458	40	5		FEBBHM
COc1ccc(C[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1	ZINC000033894201	539976019	/nfs/dbraw/zinc/97/60/19/539976019.db2.gz	UQPZVJVFWXHYBH-UHFFFAOYSA-N	-1	3	352.368	2.091	40	5		FEBBHM
O=C([N-]c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])o1	ZINC000008902454	539494673	/nfs/dbraw/zinc/49/46/73/539494673.db2.gz	JPZWNXGGBDHBRV-UHFFFAOYSA-N	-1	3	362.298	2.185	40	5		FEBBHM
COC(=O)[C@@H]([N-]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@H](O)c1ccccc1	ZINC000004824847	539393308	/nfs/dbraw/zinc/39/33/08/539393308.db2.gz	KMEZEAFDGVJMKW-LSDHHAIUSA-N	-1	3	361.310	2.190	40	5		FEBBHM
CCOc1cc(C[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])ccc1OC	ZINC000223697200	222790422	/nfs/dbraw/zinc/79/04/22/222790422.db2.gz	AOFLYSMJJUKDCM-UHFFFAOYSA-N	-1	3	366.395	2.481	40	5		FEBBHM
O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]Cc1nc(-c2cccs2)no1	ZINC000024577056	220452544	/nfs/dbraw/zinc/45/25/44/220452544.db2.gz	XEUREIPJZZBJGP-UHFFFAOYSA-N	-1	3	366.380	2.185	40	5		FEBBHM
CCOc1ccc(C(=O)NC(=S)Nc2ncccc2[O-])cc1[N+](=O)[O-]	ZINC000005874397	539418476	/nfs/dbraw/zinc/41/84/76/539418476.db2.gz	JVDSGJVRDHNSFN-UHFFFAOYSA-N	-1	3	362.367	2.221	40	5		FEBBHM
COc1ccc([N+](=O)[O-])cc1NC(=O)C[C@H](NCc1ccccc1)C(=O)[O-]	ZINC000039880778	540003383	/nfs/dbraw/zinc/00/33/83/540003383.db2.gz	DDCWAUZUQOIABC-HNNXBMFYSA-N	-1	3	373.365	2.175	40	5		FEBBHM
COc1ccc(OC[C@H](C)[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1	ZINC000013645984	539589686	/nfs/dbraw/zinc/58/96/86/539589686.db2.gz	TVNDBBIIHLGYAH-LBPRGKRZSA-N	-1	3	366.395	2.349	40	5		FEBBHM
COc1c([O-])ccc(/C=c2\sc3nc4ccccc4n3c2=O)c1[N+](=O)[O-]	ZINC000000842348	219330166	/nfs/dbraw/zinc/33/01/66/219330166.db2.gz	FMOORAMTMCILOL-JYRVWZFOSA-N	-1	3	369.358	2.079	40	5		FEBBHM
O=C([O-])[C@H](Cc1cccc([N+](=O)[O-])c1)N1CCN(c2ccccc2)CC1	ZINC000225149737	132284321	/nfs/dbraw/zinc/28/43/21/132284321.db2.gz	UTCLFUKECQUBOB-SFHVURJKSA-N	-1	3	355.394	2.413	40	5		FEBBHM
C=Cn1nnc([N-]C(=O)c2ccc(-c3ccc(OC)cc3[N+](=O)[O-])o2)n1	ZINC000010119657	539513196	/nfs/dbraw/zinc/51/31/96/539513196.db2.gz	QPPQZFXUZMGXNK-UHFFFAOYSA-N	-1	3	356.298	2.203	40	5		FEBBHM
COc1ccc([C@@H](N)c2n[nH]c(-c3ccc([O-])c([N+](=O)[O-])c3)n2)cc1OC	ZINC000095533899	542982812	/nfs/dbraw/zinc/98/28/12/542982812.db2.gz	XKIAIUKLPQJVAZ-OAHLLOKOSA-N	-1	3	371.353	2.151	40	5		FEBBHM
Cn1c(NC(=O)c2n[n-]c([N+](=O)[O-])c2Br)nc2ccccc21	ZINC000006382788	571135172	/nfs/dbraw/zinc/13/51/72/571135172.db2.gz	ZLFISWNZAPYGJD-UHFFFAOYSA-N	-1	3	365.147	2.219	40	5		FEBBHM
Cn1c(NC(=O)c2[n-]nc([N+](=O)[O-])c2Br)nc2ccccc21	ZINC000006382788	571135174	/nfs/dbraw/zinc/13/51/74/571135174.db2.gz	ZLFISWNZAPYGJD-UHFFFAOYSA-N	-1	3	365.147	2.219	40	5		FEBBHM
COC(=O)c1cccc([N-]S(=O)(=O)Cc2cccc([N+](=O)[O-])c2)c1	ZINC000038755181	208205638	/nfs/dbraw/zinc/20/56/38/208205638.db2.gz	NWHHHYDUUPSSNG-UHFFFAOYSA-N	-1	3	350.352	2.323	40	5		FEBBHM
COc1cccc(OC)c1C[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1C	ZINC000223738786	548723851	/nfs/dbraw/zinc/72/38/51/548723851.db2.gz	DAZJWTRJWLCEGI-UHFFFAOYSA-N	-1	3	366.395	2.399	40	5		FEBBHM
CC(C)OCC(=O)[N-]N1C(=O)S/C(=C\c2ccc([N+](=O)[O-])cc2)C1=O	ZINC000002597868	539349790	/nfs/dbraw/zinc/34/97/90/539349790.db2.gz	DBFTVUIDFRMXBR-GHXNOFRVSA-N	-1	3	365.367	2.087	40	5		FEBBHM
O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]CCc1c[nH]c2ccc(O)cc12	ZINC000005898895	207121955	/nfs/dbraw/zinc/12/19/55/207121955.db2.gz	HDSPEONAUUCFBB-UHFFFAOYSA-N	-1	3	361.379	2.303	40	5		FEBBHM
O=C([O-])[C@@H](CC(=O)Nc1cc([N+](=O)[O-])ccc1Cl)NCc1ccco1	ZINC000039880705	208213786	/nfs/dbraw/zinc/21/37/86/208213786.db2.gz	IPELQVHWGDLTCH-CYBMUJFWSA-N	-1	3	367.745	2.413	40	5		FEBBHM
CC(=O)Nc1ccc2nc([N-]C(=O)c3nn(C)cc3[N+](=O)[O-])sc2c1	ZINC000002802028	539353749	/nfs/dbraw/zinc/35/37/49/539353749.db2.gz	VMEKDZZIWYWCNI-UHFFFAOYSA-N	-1	3	360.355	2.149	40	5		FEBBHM
CCCn1nnc([N-]C(=O)c2cc([N+](=O)[O-])ccc2Br)n1	ZINC000006593852	539430887	/nfs/dbraw/zinc/43/08/87/539430887.db2.gz	OPYDOOHUVWPGCC-UHFFFAOYSA-N	-1	3	355.152	2.006	40	5		FEBBHM
O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]Cc1ccccc1-n1ccnc1	ZINC000022513285	211351793	/nfs/dbraw/zinc/35/17/93/211351793.db2.gz	PRGNBRVCBTUFDR-UHFFFAOYSA-N	-1	3	358.379	2.259	40	5		FEBBHM
COc1ccc(OC[C@@H](C)[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1	ZINC000013645983	211046827	/nfs/dbraw/zinc/04/68/27/211046827.db2.gz	TVNDBBIIHLGYAH-GFCCVEGCSA-N	-1	3	366.395	2.349	40	5		FEBBHM
COC(=O)c1ccc([N-]S(=O)(=O)Cc2cccc([N+](=O)[O-])c2)cc1	ZINC000019931653	522130287	/nfs/dbraw/zinc/13/02/87/522130287.db2.gz	AWTXCXJBPYNJES-UHFFFAOYSA-N	-1	3	350.352	2.323	40	5		FEBBHM
COc1ccc([C@H](N)c2n[nH]c(-c3ccc([O-])c([N+](=O)[O-])c3)n2)cc1OC	ZINC000095533898	542983313	/nfs/dbraw/zinc/98/33/13/542983313.db2.gz	XKIAIUKLPQJVAZ-HNNXBMFYSA-N	-1	3	371.353	2.151	40	5		FEBBHM
COC(=O)[C@H]([N-]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@H](O)c1ccccc1	ZINC000004824848	539393314	/nfs/dbraw/zinc/39/33/14/539393314.db2.gz	KMEZEAFDGVJMKW-CABCVRRESA-N	-1	3	361.310	2.190	40	5		FEBBHM
O=C([O-])[C@H](CC(=O)Nc1cc([N+](=O)[O-])ccc1Cl)NCc1ccco1	ZINC000039880704	540003010	/nfs/dbraw/zinc/00/30/10/540003010.db2.gz	IPELQVHWGDLTCH-ZDUSSCGKSA-N	-1	3	367.745	2.413	40	5		FEBBHM