smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C(Cn1ccc([N+](=O)[O-])n1)N1CCC[C@]2(CNC(=O)C2)C1	ZINC000408248417	138212054	/nfs/dbraw/zinc/21/20/54/138212054.db2.gz	VDRFSWZRUHCJTE-ZDUSSCGKSA-N	0	0	307.310	-0.080	10	5		DBBERN
NS(=O)(=O)c1ccc(SC[C@H](O)CO)c([N+](=O)[O-])c1	ZINC000093958233	378358257	/nfs/dbraw/zinc/35/82/57/378358257.db2.gz	FRIWPPBDRMDVCV-ZCFIWIBFSA-N	0	0	308.337	-0.313	10	5		DBBERN
Cc1nc([N+](=O)[O-])cn1CC(=O)NC[C@H]1CN2CCN1CC2	ZINC000178655821	379736567	/nfs/dbraw/zinc/73/65/67/379736567.db2.gz	PGWQDWOKCDKZAX-NSHDSACASA-N	0	0	308.342	-0.784	10	5		DBBERN
O=[N+]([O-])c1ccc(S[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]2O)cc1	ZINC000106384560	382353068	/nfs/dbraw/zinc/35/30/68/382353068.db2.gz	IXFOBQXJWRLXMD-HGCLJGPKSA-N	0	0	317.319	-0.513	10	5		DBBERN
O=[N+]([O-])c1ccccc1S[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000106384555	382353105	/nfs/dbraw/zinc/35/31/05/382353105.db2.gz	SZAOZNVCHHBUDZ-KDQWQRHNSA-N	0	0	317.319	-0.513	10	5		DBBERN
C[C@H](C(N)=O)N1CCN(c2ccc3ncc([N+](=O)[O-])n3n2)CC1	ZINC000301916147	382553592	/nfs/dbraw/zinc/55/35/92/382553592.db2.gz	DOHOBTMXVZHXIN-SECBINFHSA-N	0	0	319.325	-0.367	10	5		DBBERN
Cc1nnc([C@@H]2CN(C(=O)Cn3cc([N+](=O)[O-])cn3)CCO2)[nH]1	ZINC000173541707	382687226	/nfs/dbraw/zinc/68/72/26/382687226.db2.gz	HBAFWIARNFIEDR-JTQLQIEISA-N	0	0	321.297	-0.182	10	5		DBBERN
O=C(Cn1cc([N+](=O)[O-])cn1)N1CC(NC(=O)C2CCC2)C1	ZINC000188493508	527371560	/nfs/dbraw/zinc/37/15/60/527371560.db2.gz	FVAUQYAYDKYSSB-UHFFFAOYSA-N	0	0	307.310	-0.082	10	5		DBBERN
CCCCOC[C@@H](O)C[N+](C)(C)C[C@H](O)CS(=O)(=O)[O-]	ZINC000033650090	717121512	/nfs/dbraw/zinc/12/15/12/717121512.db2.gz	NMZCVTRJSNHYLV-RYUDHWBXSA-O	0	0	314.424	-0.511	10	5		DBBERN
O=C([C@H]1COCCN1)N1CC[C@@H](Nc2ccc([N+](=O)[O-])cn2)C1	ZINC000238011197	375047521	/nfs/dbraw/zinc/04/75/21/375047521.db2.gz	YGPWNBFDMHSMAT-ZYHUDNBSSA-N	0	0	321.337	-0.009	10	5		DBBERN
CN1CCO[C@@H](CNC(=O)NCCn2cc([N+](=O)[O-])cn2)C1	ZINC000150914049	377123622	/nfs/dbraw/zinc/12/36/22/377123622.db2.gz	WWJZYCUGGWRFBT-NSHDSACASA-N	0	0	312.330	-0.579	10	5		DBBERN
NS(=O)(=O)c1ccc(SC[C@@H](O)CO)c([N+](=O)[O-])c1	ZINC000093958234	378358454	/nfs/dbraw/zinc/35/84/54/378358454.db2.gz	FRIWPPBDRMDVCV-LURJTMIESA-N	0	0	308.337	-0.313	10	5		DBBERN
CNS(=O)(=O)c1ccc(SC[C@@H](O)CO)c([N+](=O)[O-])c1	ZINC000093958210	378358681	/nfs/dbraw/zinc/35/86/81/378358681.db2.gz	VXJMWJQYMHKCSQ-ZETCQYMHSA-N	0	0	322.364	-0.052	10	5		DBBERN
Cn1cc([C@@H]2CNCCN2C(=O)c2n[nH]cc2[N+](=O)[O-])cn1	ZINC000181437900	379750011	/nfs/dbraw/zinc/75/00/11/379750011.db2.gz	ALQDWOVHZPDSAP-VIFPVBQESA-N	0	0	305.298	-0.162	10	5		DBBERN
Cn1cc([C@@H]2CNCCN2C(=O)Cn2ccc([N+](=O)[O-])n2)cn1	ZINC000181411581	379750066	/nfs/dbraw/zinc/75/00/66/379750066.db2.gz	JJWVZTASWYFQGK-NSHDSACASA-N	0	0	319.325	-0.302	10	5		DBBERN
C[C@@H]1C(=O)NCCCN1C(=O)NCCn1cc([N+](=O)[O-])cn1	ZINC000191500673	379788708	/nfs/dbraw/zinc/78/87/08/379788708.db2.gz	VGJIDYALBKEYGA-SECBINFHSA-N	0	0	310.314	-0.289	10	5		DBBERN
CN1CCN(Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1	ZINC000008375930	382651739	/nfs/dbraw/zinc/65/17/39/382651739.db2.gz	VZSCBESJZWONNL-UHFFFAOYSA-N	0	0	315.355	-0.184	10	5		DBBERN
O=C(Cn1cc([N+](=O)[O-])cn1)N1CCO[C@@H](Cn2cccn2)C1	ZINC000171883762	382664270	/nfs/dbraw/zinc/66/42/70/382664270.db2.gz	DZMOXNZORULXSL-GFCCVEGCSA-N	0	0	320.309	-0.085	10	5		DBBERN
O=C(NCCn1cc([N+](=O)[O-])cn1)N[C@H]1CCc2ncnn2C1	ZINC000152757796	392593971	/nfs/dbraw/zinc/59/39/71/392593971.db2.gz	NZWLJHODEVUEOR-VIFPVBQESA-N	0	0	320.313	-0.303	10	5		DBBERN
C[C@@H]1C(=O)NCCCN1C(=O)Cn1cc([N+](=O)[O-])ccc1=O	ZINC000191759303	526201801	/nfs/dbraw/zinc/20/18/01/526201801.db2.gz	YXJQKMOEOOFSLU-SECBINFHSA-N	0	0	308.294	-0.507	10	5		DBBERN
CCc1nn(C)c(N2CC[C@@H]3OCC(=O)N[C@H]3C2)c1[N+](=O)[O-]	ZINC000373760021	138173620	/nfs/dbraw/zinc/17/36/20/138173620.db2.gz	JPWRUJSLNWCTLU-UWVGGRQHSA-N	0	0	309.326	-0.016	10	5		DBBERN
O=C(Cn1cc([N+](=O)[O-])cn1)N1CCC[C@]2(CNC(=O)C2)C1	ZINC000408247250	138212002	/nfs/dbraw/zinc/21/20/02/138212002.db2.gz	NALDVVXLYVVIGJ-ZDUSSCGKSA-N	0	0	307.310	-0.080	10	5		DBBERN
O=[N+]([O-])c1ccc(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	ZINC000013520501	374545908	/nfs/dbraw/zinc/54/59/08/374545908.db2.gz	IXFOBQXJWRLXMD-ZIQFBCGOSA-N	0	0	317.319	-0.513	10	5	in-vivo	DBBERN
CO[C@H]1CS(=O)(=O)C[C@@H]1Nc1c([N+](=O)[O-])c(C)nn1C	ZINC000596433486	376084846	/nfs/dbraw/zinc/08/48/46/376084846.db2.gz	HBQLJEZAHARZDV-YUMQZZPRSA-N	0	0	304.328	-0.139	10	5		DBBERN
CNS(=O)(=O)c1ccc(SC[C@H](O)CO)c([N+](=O)[O-])c1	ZINC000093958209	378358227	/nfs/dbraw/zinc/35/82/27/378358227.db2.gz	VXJMWJQYMHKCSQ-SSDOTTSWSA-N	0	0	322.364	-0.052	10	5		DBBERN
Cn1cc([C@H]2CNCCN2C(=O)Cn2cc([N+](=O)[O-])cn2)cn1	ZINC000181364816	379750115	/nfs/dbraw/zinc/75/01/15/379750115.db2.gz	VWUBALMGFJOSPQ-GFCCVEGCSA-N	0	0	319.325	-0.302	10	5		DBBERN
O=C([C@@H]1COCCN1)N1CC[C@H](Nc2ccc([N+](=O)[O-])cn2)C1	ZINC000237960060	380444760	/nfs/dbraw/zinc/44/47/60/380444760.db2.gz	YGPWNBFDMHSMAT-JQWIXIFHSA-N	0	0	321.337	-0.009	10	5		DBBERN
O=C(Cn1cc([N+](=O)[O-])cn1)N1CC[C@@H](N2CCOCC2)C1	ZINC000172763028	382676488	/nfs/dbraw/zinc/67/64/88/382676488.db2.gz	QFUZCCDDBROWJO-LLVKDONJSA-N	0	0	309.326	-0.276	10	5		DBBERN
CN1CCO[C@H]2CCN(C(=O)Cn3ccc([N+](=O)[O-])n3)C[C@H]21	ZINC000284455906	131082145	/nfs/dbraw/zinc/08/21/45/131082145.db2.gz	KYRQJGKIZFXYAG-MNOVXSKESA-N	0	0	309.326	-0.277	10	5		DBBERN
O=C(CCn1cc([N+](=O)[O-])cn1)N1CC(NC(=O)C2CC2)C1	ZINC000189413710	526670977	/nfs/dbraw/zinc/67/09/77/526670977.db2.gz	CGAXDPRLFZGXEF-UHFFFAOYSA-N	0	0	307.310	-0.082	10	5		DBBERN
O=C(NC1CN(C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)C1)C1CC1	ZINC000187978119	527542886	/nfs/dbraw/zinc/54/28/86/527542886.db2.gz	XZEFEZMIYNBPJY-GFCCVEGCSA-N	0	0	309.326	-0.637	10	5		DBBERN
Cn1c(N)c(NC(=O)c2ccc([N+](=O)[O-])cc2)c(=O)n(C)c1=O	ZINC000039125207	282575612	/nfs/dbraw/zinc/57/56/12/282575612.db2.gz	FHBQGPIIROINIF-UHFFFAOYSA-N	0	0	319.277	-0.173	10	5		DBBERN
O=C(COc1ccccc1[N+](=O)[O-])Nc1c[nH]c(=O)[nH]c1=O	ZINC000016856822	182061505	/nfs/dbraw/zinc/06/15/05/182061505.db2.gz	YWTCJDVNTSTFSB-UHFFFAOYSA-N	0	0	306.234	-0.011	10	5		DBBERN
O=C(NC1CN(C[C@H](O)Cn2cc([N+](=O)[O-])cn2)C1)C1CCC1	ZINC000185935237	375565321	/nfs/dbraw/zinc/56/53/21/375565321.db2.gz	FEJNBBACYBNOBG-ZDUSSCGKSA-N	0	0	323.353	-0.247	10	5		DBBERN
O=C(NC1CN(C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)C1)C1CCC1	ZINC000185935215	375566173	/nfs/dbraw/zinc/56/61/73/375566173.db2.gz	FEJNBBACYBNOBG-CYBMUJFWSA-N	0	0	323.353	-0.247	10	5		DBBERN
CO[C@@H]1CS(=O)(=O)C[C@H]1Nc1c([N+](=O)[O-])c(C)nn1C	ZINC000596433483	376085290	/nfs/dbraw/zinc/08/52/90/376085290.db2.gz	HBQLJEZAHARZDV-HTQZYQBOSA-N	0	0	304.328	-0.139	10	5		DBBERN
Nc1ncc([N+](=O)[O-])cc1C(=O)NC[C@H]1CN2CCN1CC2	ZINC000185565229	376393899	/nfs/dbraw/zinc/39/38/99/376393899.db2.gz	MHYURWLKHXIAJA-JTQLQIEISA-N	0	0	306.326	-0.698	10	5		DBBERN
NS(=O)(=O)c1cc(NCCn2ccnn2)cc([N+](=O)[O-])c1	ZINC000302165746	378608661	/nfs/dbraw/zinc/60/86/61/378608661.db2.gz	KUIFXPMXNHGDPH-UHFFFAOYSA-N	0	0	312.311	-0.054	10	5		DBBERN
O=C(Cc1ccccc1[N+](=O)[O-])NC[C@@H](O)CN1CCOCC1	ZINC000154118534	382577511	/nfs/dbraw/zinc/57/75/11/382577511.db2.gz	NLZAERODARWLGC-CYBMUJFWSA-N	0	0	323.349	-0.053	10	5		DBBERN
Cc1nn(C)c(C(=O)N2C[C@H]3OCCN(C)[C@H]3C2)c1[N+](=O)[O-]	ZINC000347987911	392903263	/nfs/dbraw/zinc/90/32/63/392903263.db2.gz	YETZQDXLHGULSN-VHSXEESVSA-N	0	0	309.326	-0.208	10	5		DBBERN
O=C(Cn1ccc([N+](=O)[O-])n1)N1CC(NC(=O)C2CCC2)C1	ZINC000188557137	527376411	/nfs/dbraw/zinc/37/64/11/527376411.db2.gz	CAUXUERIAOTDAG-UHFFFAOYSA-N	0	0	307.310	-0.082	10	5		DBBERN
O=[N+]([O-])c1nonc1-c1no[n+]([O-])c1-c1nonc1[N+](=O)[O-]	ZINC000032232005	534973636	/nfs/dbraw/zinc/97/36/36/534973636.db2.gz	OWENQKNSBKQTSM-UHFFFAOYSA-N	0	0	312.114	-0.776	10	5		DBBERN
COc1nc(NCCS(N)(=O)=O)nc(OC)c1[N+](=O)[O-]	ZINC000090555712	185303080	/nfs/dbraw/zinc/30/30/80/185303080.db2.gz	TVJSWRXUPIHZFQ-UHFFFAOYSA-N	0	0	307.288	-0.898	10	5		DBBERN
O=[N+]([O-])c1ccc(S[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1	ZINC000017044328	182070949	/nfs/dbraw/zinc/07/09/49/182070949.db2.gz	IXFOBQXJWRLXMD-LDMBFOFVSA-N	0	0	317.319	-0.513	10	5		DBBERN
CN1CCCN(C(=O)NCCn2cc([N+](=O)[O-])cn2)CC1=O	ZINC000188364383	379772508	/nfs/dbraw/zinc/77/25/08/379772508.db2.gz	UXYTXJYJLXTEAO-UHFFFAOYSA-N	0	0	310.314	-0.335	10	5		DBBERN
O=C([C@H]1COCCN1)N1CC[C@H](Nc2ccc([N+](=O)[O-])cn2)C1	ZINC000238011406	380484203	/nfs/dbraw/zinc/48/42/03/380484203.db2.gz	YGPWNBFDMHSMAT-CMPLNLGQSA-N	0	0	321.337	-0.009	10	5		DBBERN
O=C1OCC[C@]12CCCN2C[C@@H](O)Cn1cc([N+](=O)[O-])cn1	ZINC000249572451	380853546	/nfs/dbraw/zinc/85/35/46/380853546.db2.gz	OQYYWDKMYXEKKE-DGCLKSJQSA-N	0	0	310.310	-0.066	10	5		DBBERN
O=[N+]([O-])c1cnc2ccc(NC[C@@H](O)CN3CCOCC3)nn21	ZINC000301909133	304812461	/nfs/dbraw/zinc/81/24/61/304812461.db2.gz	FKEDBTHJTQOYLM-SNVBAGLBSA-N	0	0	322.325	-0.258	10	5		DBBERN
O=C(CN1C(=O)C(=O)c2cc([N+](=O)[O-])ccc21)N1CCOCC1	ZINC000006243464	181322082	/nfs/dbraw/zinc/32/20/82/181322082.db2.gz	DAXOBTAIXZJPET-UHFFFAOYSA-N	0	0	319.273	-0.017	10	5		DBBERN
CC(C)[C@](O)(C(=O)OCC1=CC[N@+]2([O-])CC[C@H](O)[C@@H]12)[C@@H](C)O	ZINC000248144678	202724395	/nfs/dbraw/zinc/72/43/95/202724395.db2.gz	DNAWGBOKUFFVMB-FESDDOHESA-N	0	0	315.366	-0.315	10	5		DBBERN
O=C1CN(S(=O)(=O)c2ccc(F)c([N+](=O)[O-])c2)CCN1	ZINC000007216363	181446888	/nfs/dbraw/zinc/44/68/88/181446888.db2.gz	RSVAGIDBJLXWII-UHFFFAOYSA-N	0	0	303.271	-0.146	10	5		DBBERN
CN(C(=O)CN1C[C@@H](O)C[C@@H]1CO)c1ccc([N+](=O)[O-])cc1	ZINC000179185429	375517804	/nfs/dbraw/zinc/51/78/04/375517804.db2.gz	WAUDOTAITZGQDH-OLZOCXBDSA-N	0	0	309.322	-0.015	10	5		DBBERN
C[C@H]1C(=O)NCCCN1C(=O)NCCn1cc([N+](=O)[O-])cn1	ZINC000191500689	379789836	/nfs/dbraw/zinc/78/98/36/379789836.db2.gz	VGJIDYALBKEYGA-VIFPVBQESA-N	0	0	310.314	-0.289	10	5		DBBERN
O=[N+]([O-])c1ccc(S[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000002046911	380507747	/nfs/dbraw/zinc/50/77/47/380507747.db2.gz	IXFOBQXJWRLXMD-SVNGYHJRSA-N	0	0	317.319	-0.513	10	5		DBBERN
NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NCCn1ccnn1	ZINC000302192577	527305224	/nfs/dbraw/zinc/30/52/24/527305224.db2.gz	RMZLEUGEDIPCJN-UHFFFAOYSA-N	0	0	312.311	-0.054	10	5		DBBERN
Nc1c(C(=O)NCCCS(N)(=O)=O)cccc1[N+](=O)[O-]	ZINC000157318717	527426178	/nfs/dbraw/zinc/42/61/78/527426178.db2.gz	JPZNFLOXXKQNFT-UHFFFAOYSA-N	0	0	302.312	-0.415	10	5		DBBERN
O=[N+]([O-])c1nonc1C1=NOC(c2nonc2[N+](=O)[O-])=NO1	ZINC000032602821	534973885	/nfs/dbraw/zinc/97/38/85/534973885.db2.gz	PLEIGVXJUVPFGV-UHFFFAOYSA-N	0	0	312.114	-0.661	10	5		DBBERN
C[C@H]1CN(Cc2c([N+](=O)[O-])ncn2C)CCN1S(C)(=O)=O	ZINC000408121885	138207905	/nfs/dbraw/zinc/20/79/05/138207905.db2.gz	RYVFLPWBPZXTHV-VIFPVBQESA-N	0	0	317.371	-0.206	10	5		DBBERN
Nc1cccc([N+](=O)[O-])c1C(=O)NC[C@@H]1CN2CCN1CC2	ZINC000181239682	379747611	/nfs/dbraw/zinc/74/76/11/379747611.db2.gz	RFMSAQLVMKXQQC-SNVBAGLBSA-N	0	0	305.338	-0.093	10	5		DBBERN
Cn1cc([C@@H]2CNCCN2C(=O)Cn2cc([N+](=O)[O-])cn2)cn1	ZINC000181364802	379749418	/nfs/dbraw/zinc/74/94/18/379749418.db2.gz	VWUBALMGFJOSPQ-LBPRGKRZSA-N	0	0	319.325	-0.302	10	5		DBBERN
NS(=O)(=O)c1ccc([N+](=O)[O-])cc1NCCn1ccnn1	ZINC000302135128	382616652	/nfs/dbraw/zinc/61/66/52/382616652.db2.gz	CXTIDTOLVLKIAR-UHFFFAOYSA-N	0	0	312.311	-0.054	10	5		DBBERN
CN1CCO[C@@H]2CCN(C(=O)Cn3ccc([N+](=O)[O-])n3)C[C@@H]21	ZINC000284455912	131082499	/nfs/dbraw/zinc/08/24/99/131082499.db2.gz	KYRQJGKIZFXYAG-WDEREUQCSA-N	0	0	309.326	-0.277	10	5		DBBERN
CCCCOC[C@H](O)C[N+](C)(C)C[C@H](O)CS(=O)(=O)[O-]	ZINC000033650089	717121477	/nfs/dbraw/zinc/12/14/77/717121477.db2.gz	NMZCVTRJSNHYLV-NEPJUHHUSA-O	0	0	314.424	-0.511	10	5		DBBERN
[O-][N+]1(CCOCCOCC[N+]2([O-])CCOCC2)CCOCC1	ZINC000039793114	717127507	/nfs/dbraw/zinc/12/75/07/717127507.db2.gz	VYESWLZUPHOZSM-UHFFFAOYSA-N	0	0	320.386	-0.291	10	5		DBBERN
NC(=O)CN1CCC(Nc2ccc3ncc([N+](=O)[O-])n3n2)CC1	ZINC000301915969	138097931	/nfs/dbraw/zinc/09/79/31/138097931.db2.gz	IZGGROCYVDKKMF-UHFFFAOYSA-N	0	0	319.325	-0.001	10	5		DBBERN
O=C(Cn1cc([N+](=O)[O-])cn1)N1CCC[C@@]2(CNC(=O)C2)C1	ZINC000408247249	138212247	/nfs/dbraw/zinc/21/22/47/138212247.db2.gz	NALDVVXLYVVIGJ-CYBMUJFWSA-N	0	0	307.310	-0.080	10	5		DBBERN
O=C(Cn1ccc([N+](=O)[O-])n1)N1CCC[C@@]2(CNC(=O)C2)C1	ZINC000408248416	138212260	/nfs/dbraw/zinc/21/22/60/138212260.db2.gz	VDRFSWZRUHCJTE-CYBMUJFWSA-N	0	0	307.310	-0.080	10	5		DBBERN
Nc1ccc(S(=O)(=O)NCC(=O)NC2CC2)cc1[N+](=O)[O-]	ZINC000017120905	182076660	/nfs/dbraw/zinc/07/66/60/182076660.db2.gz	SANDWXQTEMPBGP-UHFFFAOYSA-N	0	0	314.323	-0.266	10	5		DBBERN
O=c1[nH]cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c(=O)[nH]1	ZINC000021026888	182262386	/nfs/dbraw/zinc/26/23/86/182262386.db2.gz	YYLSGQVLXXQWJJ-UHFFFAOYSA-N	0	0	312.263	-0.228	10	5		DBBERN
CN1CCO[C@H](CNC(=O)NCCn2cc([N+](=O)[O-])cn2)C1	ZINC000150914000	377123379	/nfs/dbraw/zinc/12/33/79/377123379.db2.gz	WWJZYCUGGWRFBT-LLVKDONJSA-N	0	0	312.330	-0.579	10	5		DBBERN
CS(=O)(=O)CCNS(=O)(=O)c1ccc(N)c([N+](=O)[O-])c1	ZINC000037751090	381582697	/nfs/dbraw/zinc/58/26/97/381582697.db2.gz	UFIKZPCWMDYUKX-UHFFFAOYSA-N	0	0	323.352	-0.500	10	5		DBBERN
C[C@@H]1CN(C(=O)Cn2cc([N+](=O)[O-])cn2)C[C@H]1N1CCOCC1	ZINC000173828970	382693833	/nfs/dbraw/zinc/69/38/33/382693833.db2.gz	CUTCOEIDJSPATN-DGCLKSJQSA-N	0	0	323.353	-0.030	10	5		DBBERN
CO[C@H]1CS(=O)(=O)C[C@H]1Nc1ccc(N)c([N+](=O)[O-])n1	ZINC000596432560	411765694	/nfs/dbraw/zinc/76/56/94/411765694.db2.gz	HBIGJFIEFDXTMI-SFYZADRCSA-N	0	0	302.312	-0.204	10	5		DBBERN
CC(C)[C@](O)(C(=O)OCC1=CC[N@+]2([O-])CC[C@H](O)[C@@H]12)[C@H](C)O	ZINC000248144680	717164205	/nfs/dbraw/zinc/16/42/05/717164205.db2.gz	DNAWGBOKUFFVMB-GIRXQMHSSA-N	0	0	315.366	-0.315	10	5		DBBERN
O=[N+]([O-])c1ccccc1S[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1O	ZINC000015206456	181991977	/nfs/dbraw/zinc/99/19/77/181991977.db2.gz	SZAOZNVCHHBUDZ-CFVLRQLYSA-N	0	0	317.319	-0.513	10	5		DBBERN
Cn1cc([C@H]2CNCCN2C(=O)c2n[nH]cc2[N+](=O)[O-])cn1	ZINC000181437921	379749718	/nfs/dbraw/zinc/74/97/18/379749718.db2.gz	ALQDWOVHZPDSAP-SECBINFHSA-N	0	0	305.298	-0.162	10	5		DBBERN
O=[N+]([O-])c1cnc2ccc(NC[C@H](O)CN3CCOCC3)nn21	ZINC000301909132	382546097	/nfs/dbraw/zinc/54/60/97/382546097.db2.gz	FKEDBTHJTQOYLM-JTQLQIEISA-N	0	0	322.325	-0.258	10	5		DBBERN
C[C@H]1CN(C(=O)Cn2cc([N+](=O)[O-])cn2)C[C@H]1N1CCOCC1	ZINC000173828980	382693812	/nfs/dbraw/zinc/69/38/12/382693812.db2.gz	CUTCOEIDJSPATN-WCQYABFASA-N	0	0	323.353	-0.030	10	5		DBBERN
CNC(=O)[C@H]1CCCN1C(=O)NCCn1cc([N+](=O)[O-])cn1	ZINC000160091918	521750537	/nfs/dbraw/zinc/75/05/37/521750537.db2.gz	BMQSAXVBUPDNLY-SNVBAGLBSA-N	0	0	310.314	-0.289	10	5		DBBERN
CC(C)[C@](O)(C(=O)OCC1=CC[N@+]2([O-])CC[C@H](O)[C@H]12)[C@H](C)O	ZINC000248144681	717164382	/nfs/dbraw/zinc/16/43/82/717164382.db2.gz	DNAWGBOKUFFVMB-SERXHIIQSA-N	0	0	315.366	-0.315	10	5		DBBERN
Cn1cnc([N+](=O)[O-])c1CN1CCCN(S(C)(=O)=O)CC1	ZINC000408306920	138214134	/nfs/dbraw/zinc/21/41/34/138214134.db2.gz	BYMGIJLMFFFZRA-UHFFFAOYSA-N	0	0	317.371	-0.204	10	5		DBBERN
O=C(Cc1ccccc1[N+](=O)[O-])NC[C@H](O)CN1CCOCC1	ZINC000154118446	382577728	/nfs/dbraw/zinc/57/77/28/382577728.db2.gz	NLZAERODARWLGC-ZDUSSCGKSA-N	0	0	323.349	-0.053	10	5		DBBERN
C[C@@H]1CN(C(=O)Cn2cc([N+](=O)[O-])cn2)C[C@@H]1N1CCOCC1	ZINC000173828946	382693988	/nfs/dbraw/zinc/69/39/88/382693988.db2.gz	CUTCOEIDJSPATN-YPMHNXCESA-N	0	0	323.353	-0.030	10	5		DBBERN
CO[C@@H]1CS(=O)(=O)C[C@H]1Nc1ccc(N)c([N+](=O)[O-])n1	ZINC000596432549	411764749	/nfs/dbraw/zinc/76/47/49/411764749.db2.gz	HBIGJFIEFDXTMI-HTQZYQBOSA-N	0	0	302.312	-0.204	10	5		DBBERN
CCc1nn(C)c(N2CC[C@H]3OCC(=O)N[C@H]3C2)c1[N+](=O)[O-]	ZINC000373760022	138174048	/nfs/dbraw/zinc/17/40/48/138174048.db2.gz	JPWRUJSLNWCTLU-VHSXEESVSA-N	0	0	309.326	-0.016	10	5		DBBERN
O=C(COc1ccc([N+](=O)[O-])cc1)Nc1c[nH]c(=O)[nH]c1=O	ZINC000016856821	182061695	/nfs/dbraw/zinc/06/16/95/182061695.db2.gz	UHKCXIHGTSDOOR-UHFFFAOYSA-N	0	0	306.234	-0.011	10	5		DBBERN
CCc1nn(C)c(NC[C@@H](O)CN2CCOCC2)c1[N+](=O)[O-]	ZINC000094132246	375185570	/nfs/dbraw/zinc/18/55/70/375185570.db2.gz	WBIAUTHIVSESRN-SNVBAGLBSA-N	0	0	313.358	-0.004	10	5		DBBERN
O=C(Cn1cc([N+](=O)[O-])cn1)N1CCO[C@H](Cn2cccn2)C1	ZINC000171883761	375477009	/nfs/dbraw/zinc/47/70/09/375477009.db2.gz	DZMOXNZORULXSL-LBPRGKRZSA-N	0	0	320.309	-0.085	10	5		DBBERN
O=C(CN1C[C@@H](O)C[C@@H]1CO)N1CCc2cc([N+](=O)[O-])ccc21	ZINC000179178974	375517860	/nfs/dbraw/zinc/51/78/60/375517860.db2.gz	UCYLAEQAFMBRAQ-OLZOCXBDSA-N	0	0	321.333	-0.089	10	5		DBBERN
O=C(NC1CN(C(=O)NCCn2cc([N+](=O)[O-])cn2)C1)C1CC1	ZINC000187632538	375586858	/nfs/dbraw/zinc/58/68/58/375586858.db2.gz	KTQTWRIJRJKQNJ-UHFFFAOYSA-N	0	0	322.325	-0.289	10	5		DBBERN
Nc1ncc([N+](=O)[O-])cc1C(=O)NC[C@@H]1CN2CCN1CC2	ZINC000185565212	376394003	/nfs/dbraw/zinc/39/40/03/376394003.db2.gz	MHYURWLKHXIAJA-SNVBAGLBSA-N	0	0	306.326	-0.698	10	5		DBBERN
Nc1ccc([N+](=O)[O-])cc1C(=O)NC[C@@H]1CN2CCN1CC2	ZINC000188489340	378229932	/nfs/dbraw/zinc/22/99/32/378229932.db2.gz	SOPYFYGBTMFMBP-LLVKDONJSA-N	0	0	305.338	-0.093	10	5		DBBERN
O=[N+]([O-])c1ccc(S[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	ZINC000001757589	379875160	/nfs/dbraw/zinc/87/51/60/379875160.db2.gz	IXFOBQXJWRLXMD-PZWNZHSQSA-N	0	0	317.319	-0.513	10	5		DBBERN
CC(COCOCC(C)([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	ZINC000095678382	382600913	/nfs/dbraw/zinc/60/09/13/382600913.db2.gz	ZQXWPHXDXHONFS-UHFFFAOYSA-N	0	0	312.191	-0.484	10	5		DBBERN
Cc1nn(C)c(C(=O)N2C[C@@H]3OCCN(C)[C@H]3C2)c1[N+](=O)[O-]	ZINC000347987904	393638642	/nfs/dbraw/zinc/63/86/42/393638642.db2.gz	YETZQDXLHGULSN-UWVGGRQHSA-N	0	0	309.326	-0.208	10	5		DBBERN
CNC(=O)[C@@H]1CCCN1C(=O)NCCn1cc([N+](=O)[O-])cn1	ZINC000160091793	524082396	/nfs/dbraw/zinc/08/23/96/524082396.db2.gz	BMQSAXVBUPDNLY-JTQLQIEISA-N	0	0	310.314	-0.289	10	5		DBBERN
O=C(Cc1cccc([N+](=O)[O-])c1)NC[C@H](O)CN1CCOCC1	ZINC000128074852	527270988	/nfs/dbraw/zinc/27/09/88/527270988.db2.gz	DUXDHPKWWXVJAR-AWEZNQCLSA-N	0	0	323.349	-0.053	10	5		DBBERN
O=C(NC1CN(C[C@H](O)Cn2cc([N+](=O)[O-])cn2)C1)C1CC1	ZINC000187978143	527543599	/nfs/dbraw/zinc/54/35/99/527543599.db2.gz	XZEFEZMIYNBPJY-LBPRGKRZSA-N	0	0	309.326	-0.637	10	5		DBBERN
Cn1cnc([N+](=O)[O-])c1CN1CCN(S(C)(=O)=O)CC1	ZINC000408311185	138214454	/nfs/dbraw/zinc/21/44/54/138214454.db2.gz	XWCHEEDTKNWOED-UHFFFAOYSA-N	0	0	303.344	-0.595	10	5		DBBERN
CC(C)NC(=O)CNS(=O)(=O)c1ccc(N)c([N+](=O)[O-])c1	ZINC000017300003	182081831	/nfs/dbraw/zinc/08/18/31/182081831.db2.gz	SQOFWXDXBWDWAK-UHFFFAOYSA-N	0	0	316.339	-0.020	10	5		DBBERN
NS(=O)(=O)c1ccc(S(=O)(=O)CCCO)c([N+](=O)[O-])c1	ZINC000026838788	182454954	/nfs/dbraw/zinc/45/49/54/182454954.db2.gz	QQQVGFJTVPMUPD-UHFFFAOYSA-N	0	0	324.336	-0.602	10	5		DBBERN
Cc1nc([N+](=O)[O-])cn1CC(=O)NC[C@@H]1CN2CCN1CC2	ZINC000178655809	379736048	/nfs/dbraw/zinc/73/60/48/379736048.db2.gz	PGWQDWOKCDKZAX-LLVKDONJSA-N	0	0	308.342	-0.784	10	5		DBBERN
Cc1nc([N+](=O)[O-])cn1CCC(=O)NC[C@@H]1CN(C)CCO1	ZINC000195456872	379932389	/nfs/dbraw/zinc/93/23/89/379932389.db2.gz	YLGCFDOHHDTIDO-LLVKDONJSA-N	0	0	311.342	-0.063	10	5		DBBERN
Cc1nn(C)c(C(=O)N2C[C@H]3OCCN(C)[C@@H]3C2)c1[N+](=O)[O-]	ZINC000347987898	380380583	/nfs/dbraw/zinc/38/05/83/380380583.db2.gz	YETZQDXLHGULSN-NXEZZACHSA-N	0	0	309.326	-0.208	10	5		DBBERN
NS(=O)(=O)c1ccc(N(CCO)CCO)c([N+](=O)[O-])c1	ZINC000008418139	382657230	/nfs/dbraw/zinc/65/72/30/382657230.db2.gz	CHNHSOPSMZSGDK-UHFFFAOYSA-N	0	0	305.312	-0.967	10	5		DBBERN
CO[C@H]1CS(=O)(=O)C[C@@H]1Nc1ccc(N)c([N+](=O)[O-])n1	ZINC000596432561	412422618	/nfs/dbraw/zinc/42/26/18/412422618.db2.gz	HBIGJFIEFDXTMI-YUMQZZPRSA-N	0	0	302.312	-0.204	10	5		DBBERN
Cc1nc([N+](=O)[O-])cn1CC(=O)N1CC(NC(=O)C2CC2)C1	ZINC000189413020	527086467	/nfs/dbraw/zinc/08/64/67/527086467.db2.gz	LWHUBNHBIGVZMD-UHFFFAOYSA-N	0	0	307.310	-0.163	10	5		DBBERN
Cc1nn(C)c(C(=O)N2CC(NC(=O)C3CC3)C2)c1[N+](=O)[O-]	ZINC000189393017	527600233	/nfs/dbraw/zinc/60/02/33/527600233.db2.gz	FZHBJDORESBBBK-UHFFFAOYSA-N	0	0	307.310	-0.013	10	5		DBBERN
CN(C(=O)CN1C[C@H](O)C[C@@H]1CO)c1ccc([N+](=O)[O-])cc1	ZINC000179185414	375517508	/nfs/dbraw/zinc/51/75/08/375517508.db2.gz	WAUDOTAITZGQDH-CHWSQXEVSA-N	0	0	309.322	-0.015	10	5		DBBERN
O=C(CN1C[C@H](O)C[C@@H]1CO)N1CCc2ccc([N+](=O)[O-])cc21	ZINC000185177211	375559003	/nfs/dbraw/zinc/55/90/03/375559003.db2.gz	HRDGXCFVLHKBSI-CHWSQXEVSA-N	0	0	321.333	-0.089	10	5		DBBERN
CO[C@@H]1CS(=O)(=O)C[C@@H]1Nc1c([N+](=O)[O-])c(C)nn1C	ZINC000596433484	376084858	/nfs/dbraw/zinc/08/48/58/376084858.db2.gz	HBQLJEZAHARZDV-JGVFFNPUSA-N	0	0	304.328	-0.139	10	5		DBBERN
CNC(=O)[C@H](NC(=O)Cn1cc([N+](=O)[O-])ccc1=O)C(C)C	ZINC000178854300	392545279	/nfs/dbraw/zinc/54/52/79/392545279.db2.gz	NNEFVHRSNOWJCO-GFCCVEGCSA-N	0	0	310.310	-0.357	10	5		DBBERN
CNC(=O)[C@H](NC(=O)NCCn1cc([N+](=O)[O-])cn1)C(C)C	ZINC000178452660	392675684	/nfs/dbraw/zinc/67/56/84/392675684.db2.gz	UAKYNKGEXBDVLY-SNVBAGLBSA-N	0	0	312.330	-0.139	10	5		DBBERN
Cc1nn(C)c(C(=O)N2C[C@@H]3[C@H](C2)OCCN3C)c1[N+](=O)[O-]	ZINC000347987918	393638477	/nfs/dbraw/zinc/63/84/77/393638477.db2.gz	YETZQDXLHGULSN-ZJUUUORDSA-N	0	0	309.326	-0.208	10	5		DBBERN
CO[C@@H]1CS(=O)(=O)C[C@@H]1Nc1ccc(N)c([N+](=O)[O-])n1	ZINC000596432558	412419818	/nfs/dbraw/zinc/41/98/18/412419818.db2.gz	HBIGJFIEFDXTMI-JGVFFNPUSA-N	0	0	302.312	-0.204	10	5		DBBERN
[NH3+]CC(=O)N[C@@H](CCC(=O)[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000071788477	303367399	/nfs/dbraw/zinc/36/73/99/303367399.db2.gz	YGNKCZSRIZYXAW-JTQLQIEISA-N	0	0	324.293	-0.158	10	5		DBBERN
O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1[N+](=O)[O-]	ZINC000584630598	337376752	/nfs/dbraw/zinc/37/67/52/337376752.db2.gz	AYTNQEKRUAAWSI-YTWAJWBKSA-N	0	0	316.222	-0.679	10	5		DBBERN
O=C(Cc1cccc([N+](=O)[O-])c1)NC[C@@H](O)CN1CCOCC1	ZINC000128075126	527270305	/nfs/dbraw/zinc/27/03/05/527270305.db2.gz	DUXDHPKWWXVJAR-CQSZACIVSA-N	0	0	323.349	-0.053	10	5		DBBERN
CCCCOC[C@@H](O)C[N+](C)(C)C[C@@H](O)CS(=O)(=O)[O-]	ZINC000033650092	717121444	/nfs/dbraw/zinc/12/14/44/717121444.db2.gz	NMZCVTRJSNHYLV-NWDGAFQWSA-O	0	0	314.424	-0.511	10	5		DBBERN
NS(=O)(=O)c1ccc(NN2CCOCC2)c([N+](=O)[O-])c1	ZINC000015210123	374465018	/nfs/dbraw/zinc/46/50/18/374465018.db2.gz	FWMTYKVMPFFRRS-UHFFFAOYSA-N	0	0	302.312	-0.099	10	5		DBBERN
O=C(CN1C[C@@H](O)C[C@@H]1CO)N1CCc2ccc([N+](=O)[O-])cc21	ZINC000185177232	375558604	/nfs/dbraw/zinc/55/86/04/375558604.db2.gz	HRDGXCFVLHKBSI-OLZOCXBDSA-N	0	0	321.333	-0.089	10	5		DBBERN
CO[C@H]1CS(=O)(=O)C[C@H]1Nc1c([N+](=O)[O-])c(C)nn1C	ZINC000596433485	376085242	/nfs/dbraw/zinc/08/52/42/376085242.db2.gz	HBQLJEZAHARZDV-SFYZADRCSA-N	0	0	304.328	-0.139	10	5		DBBERN
O=C1OCC[C@]12CCCN2C[C@H](O)Cn1cc([N+](=O)[O-])cn1	ZINC000249572453	380855291	/nfs/dbraw/zinc/85/52/91/380855291.db2.gz	OQYYWDKMYXEKKE-WCQYABFASA-N	0	0	310.310	-0.066	10	5		DBBERN
CN1CCO[C@H]2CCN(C(=O)Cn3ccc([N+](=O)[O-])n3)C[C@@H]21	ZINC000284455909	131082603	/nfs/dbraw/zinc/08/26/03/131082603.db2.gz	KYRQJGKIZFXYAG-QWRGUYRKSA-N	0	0	309.326	-0.277	10	5		DBBERN
CCCCOC[C@H](O)C[N+](C)(C)C[C@@H](O)CS(=O)(=O)[O-]	ZINC000033650091	717121393	/nfs/dbraw/zinc/12/13/93/717121393.db2.gz	NMZCVTRJSNHYLV-VXGBXAGGSA-O	0	0	314.424	-0.511	10	5		DBBERN
C[C@@H](C(N)=O)N1CCN(c2ccc3ncc([N+](=O)[O-])n3n2)CC1	ZINC000301916148	138097832	/nfs/dbraw/zinc/09/78/32/138097832.db2.gz	DOHOBTMXVZHXIN-VIFPVBQESA-N	0	0	319.325	-0.367	10	5		DBBERN
CCc1nn(C)c(N2CC[C@@H]3OCC(=O)N[C@@H]3C2)c1[N+](=O)[O-]	ZINC000373760024	138174053	/nfs/dbraw/zinc/17/40/53/138174053.db2.gz	JPWRUJSLNWCTLU-ZJUUUORDSA-N	0	0	309.326	-0.016	10	5		DBBERN
CCc1nn(C)c(NC[C@H](O)CN2CCOCC2)c1[N+](=O)[O-]	ZINC000094132245	375184100	/nfs/dbraw/zinc/18/41/00/375184100.db2.gz	WBIAUTHIVSESRN-JTQLQIEISA-N	0	0	313.358	-0.004	10	5		DBBERN
O=C1NCC[C@H]1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1F	ZINC000594790329	375950961	/nfs/dbraw/zinc/95/09/61/375950961.db2.gz	HTAPBIUFVATTCX-MRVPVSSYSA-N	0	0	303.271	-0.099	10	5		DBBERN
Nc1ccc([N+](=O)[O-])cc1C(=O)NC[C@H]1CN2CCN1CC2	ZINC000188489363	378230767	/nfs/dbraw/zinc/23/07/67/378230767.db2.gz	SOPYFYGBTMFMBP-NSHDSACASA-N	0	0	305.338	-0.093	10	5		DBBERN
Cc1nc([N+](=O)[O-])cn1CCC(=O)NC[C@H]1CN(C)CCO1	ZINC000195456877	379932588	/nfs/dbraw/zinc/93/25/88/379932588.db2.gz	YLGCFDOHHDTIDO-NSHDSACASA-N	0	0	311.342	-0.063	10	5		DBBERN
Cc1nnc([C@H]2CN(C(=O)Cn3cc([N+](=O)[O-])cn3)CCO2)[nH]1	ZINC000173541721	382687257	/nfs/dbraw/zinc/68/72/57/382687257.db2.gz	HBAFWIARNFIEDR-SNVBAGLBSA-N	0	0	321.297	-0.182	10	5		DBBERN
O=[N+]([O-])c1ccc(O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1[N+](=O)[O-]	ZINC000584630596	337376717	/nfs/dbraw/zinc/37/67/17/337376717.db2.gz	AYTNQEKRUAAWSI-LMLFDSFASA-N	0	0	316.222	-0.679	10	5		DBBERN
Cn1cc([C@H]2CNCCN2C(=O)Cn2ccc([N+](=O)[O-])n2)cn1	ZINC000181411596	527320927	/nfs/dbraw/zinc/32/09/27/527320927.db2.gz	JJWVZTASWYFQGK-LLVKDONJSA-N	0	0	319.325	-0.302	10	5		DBBERN
O=C(Cn1cc([N+](=O)[O-])ccc1=O)N1CC(NC(=O)C2CC2)C1	ZINC000189371652	527371690	/nfs/dbraw/zinc/37/16/90/527371690.db2.gz	PHCLMDDXXBPJSF-UHFFFAOYSA-N	0	0	320.305	-0.507	10	5		DBBERN
Nc1cccc([N+](=O)[O-])c1C(=O)NC[C@H]1CN2CCN1CC2	ZINC000181239691	379747721	/nfs/dbraw/zinc/74/77/21/379747721.db2.gz	RFMSAQLVMKXQQC-JTQLQIEISA-N	0	0	305.338	-0.093	10	5		DBBERN
O=C([C@@H]1COCCN1)N1CC[C@@H](Nc2ccc([N+](=O)[O-])cn2)C1	ZINC000237959852	380445251	/nfs/dbraw/zinc/44/52/51/380445251.db2.gz	YGPWNBFDMHSMAT-PWSUYJOCSA-N	0	0	321.337	-0.009	10	5		DBBERN
O=C(Cn1cc([N+](=O)[O-])cn1)N1CC[C@H](N2CCOCC2)C1	ZINC000172763021	382676646	/nfs/dbraw/zinc/67/66/46/382676646.db2.gz	QFUZCCDDBROWJO-NSHDSACASA-N	0	0	309.326	-0.276	10	5		DBBERN
C[C@H]1CN(C(=O)Cn2cc([N+](=O)[O-])cn2)C[C@@H]1N1CCOCC1	ZINC000173828957	382694030	/nfs/dbraw/zinc/69/40/30/382694030.db2.gz	CUTCOEIDJSPATN-AAEUAGOBSA-N	0	0	323.353	-0.030	10	5		DBBERN
CN1CCO[C@@H]2CCN(C(=O)Cn3ccc([N+](=O)[O-])n3)C[C@H]21	ZINC000284455902	131082832	/nfs/dbraw/zinc/08/28/32/131082832.db2.gz	KYRQJGKIZFXYAG-GHMZBOCLSA-N	0	0	309.326	-0.277	10	5		DBBERN
O=C(NCCn1cc([N+](=O)[O-])cn1)N[C@@H]1CCc2ncnn2C1	ZINC000152757701	392592847	/nfs/dbraw/zinc/59/28/47/392592847.db2.gz	NZWLJHODEVUEOR-SECBINFHSA-N	0	0	320.313	-0.303	10	5		DBBERN
O=C(CN1C[C@H](O)C[C@@H]1CO)N1CCc2cc([N+](=O)[O-])ccc21	ZINC000179178962	526819801	/nfs/dbraw/zinc/81/98/01/526819801.db2.gz	UCYLAEQAFMBRAQ-CHWSQXEVSA-N	0	0	321.333	-0.089	10	5		DBBERN
CC(C)[C@](O)(C(=O)OCC1=CC[N@+]2([O-])CC[C@H](O)[C@H]12)[C@@H](C)O	ZINC000248144676	717164366	/nfs/dbraw/zinc/16/43/66/717164366.db2.gz	DNAWGBOKUFFVMB-BEYOIGNWSA-N	0	0	315.366	-0.315	10	5		DBBERN