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([N-]N1C(=O)NC2(CCCCC2)C1=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	ZINC000009961024	132344518	/nfs/dbraw/zinc/34/45/18/132344518.db2.gz	URQRGUUSXYKJKW-UHFFFAOYSA-N	-1	3	417.422	1.331	50	5		HDBAHM
Cc1ccc(S(=O)(=O)NC[C@@H](C)[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1	ZINC000002847204	568812880	/nfs/dbraw/zinc/81/28/80/568812880.db2.gz	IIGWEQQMWNRRRQ-CYBMUJFWSA-N	-1	3	413.477	1.549	50	5		HDBAHM
CCOc1nn(CCC[N-]S(=O)(=O)c2cn(C(F)F)nc2C)cc1[N+](=O)[O-]	ZINC000036614924	569206807	/nfs/dbraw/zinc/20/68/07/569206807.db2.gz	RGPARKYVMIKIQR-UHFFFAOYSA-N	-1	3	408.387	1.459	50	5		HDBAHM
O=[N+]([O-])c1cc(S(=O)(=O)[N-]C[C@]2(CCO)CCOC2)ccc1Br	ZINC000095443872	559078405	/nfs/dbraw/zinc/07/84/05/559078405.db2.gz	LHMFCJUKRGLXLY-ZDUSSCGKSA-N	-1	3	409.258	1.425	50	5		HDBAHM
CN1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(C(C)(C)C)C3=O)[C@H]2C1	ZINC000055246750	569396257	/nfs/dbraw/zinc/39/62/57/569396257.db2.gz	JITQOXBPJHLUPR-FOIQADDNSA-N	-1	3	415.450	1.135	50	5		HDBAHM
C[C@@]1(c2ccccc2)NC(=O)N([N-]C(=O)COC(=O)c2ccc([N+](=O)[O-])cc2)C1=O	ZINC000008876996	571130829	/nfs/dbraw/zinc/13/08/29/571130829.db2.gz	YHJCTAVWEVKNKH-IBGZPJMESA-N	-1	3	412.358	1.250	50	5		HDBAHM
COc1ccc([N+](=O)[O-])cc1-n1c([O-])c2onc(-c3cccc([N+](=O)[O-])c3)c2c1O	ZINC000103561504	560843191	/nfs/dbraw/zinc/84/31/91/560843191.db2.gz	VHNIXYXGZOURIT-HOCLYGCPSA-N	-1	3	412.314	1.804	50	5		HDBAHM
COc1ccc([N+](=O)[O-])cc1-n1c([O-])c2c(-c3cccc([N+](=O)[O-])c3)noc2c1O	ZINC000103561504	560843193	/nfs/dbraw/zinc/84/31/93/560843193.db2.gz	VHNIXYXGZOURIT-HOCLYGCPSA-N	-1	3	412.314	1.804	50	5		HDBAHM
COc1ccc(S(=O)(=O)[N-][C@@H](CN2CCOCC2)c2ccccc2)c([N+](=O)[O-])c1	ZINC000032895551	525070705	/nfs/dbraw/zinc/07/07/05/525070705.db2.gz	HRTXEKTYAILTGN-KRWDZBQOSA-N	-1	3	421.475	1.955	50	5		HDBAHM
COc1cccc([C@H](C[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])N2CCOCC2)c1	ZINC000023108061	559010826	/nfs/dbraw/zinc/01/08/26/559010826.db2.gz	CMHFMIWULAKMGB-SFHVURJKSA-N	-1	3	421.475	1.955	50	5		HDBAHM
O=C(COC(=O)[C@H]1CC(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1)c1ccccc1	ZINC000006227486	569033453	/nfs/dbraw/zinc/03/34/53/569033453.db2.gz	MOBJOODSBQFBFK-HNNXBMFYSA-N	-1	3	411.370	1.514	50	5		HDBAHM
C[C@]1(c2ccccc2)NC(=O)N([N-]C(=O)COC(=O)c2ccc([N+](=O)[O-])cc2)C1=O	ZINC000008877003	571130895	/nfs/dbraw/zinc/13/08/95/571130895.db2.gz	YHJCTAVWEVKNKH-LJQANCHMSA-N	-1	3	412.358	1.250	50	5		HDBAHM
CCOc1ccc(-n2nnnc2C[N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1	ZINC000009571149	571268973	/nfs/dbraw/zinc/26/89/73/571268973.db2.gz	GAMVBXMKTPINSN-UHFFFAOYSA-N	-1	3	418.435	1.756	50	5		HDBAHM
Cc1nn(C)c(C)c1-c1noc2c([O-])n(-c3ccc(Cl)c([N+](=O)[O-])c3)c(O)c12	ZINC000102725760	560821674	/nfs/dbraw/zinc/82/16/74/560821674.db2.gz	XQQZYBNDRKQGGI-HIFRSBDPSA-N	-1	3	403.782	1.891	50	5		HDBAHM
CN(C)C(=O)[C@@H]1CCCN1CCC[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl	ZINC000058277575	568907782	/nfs/dbraw/zinc/90/77/82/568907782.db2.gz	FXMASFWBPOHBAL-AWEZNQCLSA-N	-1	3	418.903	1.469	50	5		HDBAHM
C[N+]1([O-])CCN(C(=O)Oc2c3[n-]ccnc-3c(=O)n2-c2ccc(Cl)cn2)CC1	ZINC000006068248	569027236	/nfs/dbraw/zinc/02/72/36/569027236.db2.gz	IPTIKKTXLHVRKN-MRXNPFEDSA-N	-1	3	404.814	1.581	50	5	world	HDBAHM
COC(=O)C[N-]C(=O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[S@](=O)Cc1ccccc1	ZINC000008955565	571181548	/nfs/dbraw/zinc/18/15/48/571181548.db2.gz	WQLJEPCRHZSYFJ-LJAQVGFWSA-N	-1	3	421.387	1.714	50	5		HDBAHM
Cc1nn(C)c(C)c1-c1noc2c([O-])n(-c3ccc(Cl)c([N+](=O)[O-])c3)c(O)c12	ZINC000102725757	560821645	/nfs/dbraw/zinc/82/16/45/560821645.db2.gz	XQQZYBNDRKQGGI-UKRRQHHQSA-N	-1	3	403.782	1.891	50	5		HDBAHM
COc1cccc(C(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)c1[O-]	ZINC000024842678	568470749	/nfs/dbraw/zinc/47/07/49/568470749.db2.gz	DAOZOJAZDBODNR-UHFFFAOYSA-N	-1	3	421.431	1.456	50	5		HDBAHM
CCn1nc(C(N)=O)c(C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]C(C)C	ZINC000096279204	568717240	/nfs/dbraw/zinc/71/72/40/568717240.db2.gz	JNVQBHVCNXVCSW-UHFFFAOYSA-N	-1	3	411.440	1.698	50	5		HDBAHM
O=C(c1ccc2c(c1)C(=O)N(c1c[nH]c(=O)[n-]c1=O)C2=O)c1cccc([N+](=O)[O-])c1	ZINC000003613759	568919813	/nfs/dbraw/zinc/91/98/13/568919813.db2.gz	MVZIXTOMQNADNV-UHFFFAOYSA-N	-1	3	406.310	1.003	50	5		HDBAHM
O=C(Nc1c[nH]c(=O)[n-]c1=O)c1ccc2c(c1)C(=O)N(c1cccc([N+](=O)[O-])c1)C2=O	ZINC000008935198	569391078	/nfs/dbraw/zinc/39/10/78/569391078.db2.gz	KDAPCSXKFGXASU-UHFFFAOYSA-N	-1	3	421.325	1.024	50	5		HDBAHM
CCOC(=O)c1ccnc(N2CCN(C(=O)c3ccc([O-])cc3)CC2)c1[N+](=O)[O-]	ZINC000079063548	569426391	/nfs/dbraw/zinc/42/63/91/569426391.db2.gz	HJWISYJLWDBOIN-UHFFFAOYSA-N	-1	3	400.391	1.835	50	5		HDBAHM
COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]CCCCN1C[C@@H](C)O[C@H](C)C1	ZINC000079108127	569427826	/nfs/dbraw/zinc/42/78/26/569427826.db2.gz	IVHWTRSLTOORCJ-ZIAGYGMSSA-N	-1	3	401.485	1.771	50	5		HDBAHM
CCN(CC)S(=O)(=O)c1ccc(C(=O)Oc2cc(C)[n-]c(=O)c2[N+](=O)[O-])cc1	ZINC000013523207	558835894	/nfs/dbraw/zinc/83/58/94/558835894.db2.gz	QIYZSRZPNFOSRE-UHFFFAOYSA-N	-1	3	409.420	1.841	50	5		HDBAHM
C[C@@H]1SC([N-]C(=O)CCCCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)=NC1=O	ZINC000013839412	558886000	/nfs/dbraw/zinc/88/60/00/558886000.db2.gz	BGFMWHSJOBLZGY-VIFPVBQESA-N	-1	3	404.404	1.495	50	5		HDBAHM
Cc1ccc(S(=O)(=O)NC[C@H](C)[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1	ZINC000002847205	568812934	/nfs/dbraw/zinc/81/29/34/568812934.db2.gz	IIGWEQQMWNRRRQ-ZDUSSCGKSA-N	-1	3	413.477	1.549	50	5		HDBAHM
CN(C(=O)COc1cc(=O)c2c([O-])c3ccccc3oc-2c1)[C@@H]1CCS(=O)(=O)C1	ZINC000013722134	558582537	/nfs/dbraw/zinc/58/25/37/558582537.db2.gz	HOWHBZUQIGVMTE-GFCCVEGCSA-N	-1	3	417.439	1.676	50	5		HDBAHM
CN(C(=O)COc1cc([O-])c2c(c1)oc1ccccc1c2=O)[C@@H]1CCS(=O)(=O)C1	ZINC000013722134	558582540	/nfs/dbraw/zinc/58/25/40/558582540.db2.gz	HOWHBZUQIGVMTE-GFCCVEGCSA-N	-1	3	417.439	1.676	50	5		HDBAHM
Cc1cc(OC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c([N+](=O)[O-])c(=O)[n-]1	ZINC000013878774	558889731	/nfs/dbraw/zinc/88/97/31/558889731.db2.gz	MJMHPJCQOQCBQO-UHFFFAOYSA-N	-1	3	421.431	1.985	50	5		HDBAHM
O=[N+]([O-])c1cc(S(=O)(=O)[N-]C[C@@]2(CCO)CCOC2)ccc1Br	ZINC000095443873	559078468	/nfs/dbraw/zinc/07/84/68/559078468.db2.gz	LHMFCJUKRGLXLY-CYBMUJFWSA-N	-1	3	409.258	1.425	50	5		HDBAHM
Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)N1NC(C)=C[C@]1([O-])C(F)(F)F	ZINC000001012155	568762948	/nfs/dbraw/zinc/76/29/48/568762948.db2.gz	OMPDVCAPPCFTTH-JTQLQIEISA-N	-1	3	414.138	1.721	50	5		HDBAHM
C[N+]1([O-])CCN(C(=O)Oc2c3[n-]ccnc-3c(=O)n2-c2ccc(Cl)cn2)CC1	ZINC000006068249	569027249	/nfs/dbraw/zinc/02/72/49/569027249.db2.gz	IPTIKKTXLHVRKN-INIZCTEOSA-N	-1	3	404.814	1.581	50	5	world	HDBAHM
CCOc1ccc(-n2nnnc2C[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000016837619	569263875	/nfs/dbraw/zinc/26/38/75/569263875.db2.gz	KXAUTIMZQLDJPC-UHFFFAOYSA-N	-1	3	404.408	1.448	50	5		HDBAHM
CN1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)[N-]C(=O)N(C(C)(C)C)C3=O)[C@H]2C1	ZINC000055246753	569396275	/nfs/dbraw/zinc/39/62/75/569396275.db2.gz	JITQOXBPJHLUPR-QRWLVFNGSA-N	-1	3	415.450	1.135	50	5		HDBAHM
CCCNC(=O)c1cc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]C2CC2)n(C)n1	ZINC000096293728	568722063	/nfs/dbraw/zinc/72/20/63/568722063.db2.gz	UNARYMUMIIBIPM-UHFFFAOYSA-N	-1	3	423.451	1.701	50	5		HDBAHM
NC(=O)c1cc([N+](=O)[O-])cnc1N1CCC([N-]S(=O)(=O)c2cccs2)CC1	ZINC000040083062	571156504	/nfs/dbraw/zinc/15/65/04/571156504.db2.gz	FQLTUKZQPHOJEU-UHFFFAOYSA-N	-1	3	411.465	1.098	50	5		HDBAHM
Cc1ccc(S(=O)(=O)NCC[N-]C(=O)C(Cl)(Cl)Cl)cc1[N+](=O)[O-]	ZINC000334160472	558979979	/nfs/dbraw/zinc/97/99/79/558979979.db2.gz	FMGJCWWUYJLSOY-UHFFFAOYSA-N	-1	3	404.659	1.668	50	5		HDBAHM
CN(C(=O)COc1cc(=O)c2c([O-])c3ccccc3oc-2c1)[C@H]1CCS(=O)(=O)C1	ZINC000013722137	558582517	/nfs/dbraw/zinc/58/25/17/558582517.db2.gz	HOWHBZUQIGVMTE-LBPRGKRZSA-N	-1	3	417.439	1.676	50	5		HDBAHM
CN(C(=O)COc1cc([O-])c2c(c1)oc1ccccc1c2=O)[C@H]1CCS(=O)(=O)C1	ZINC000013722137	558582519	/nfs/dbraw/zinc/58/25/19/558582519.db2.gz	HOWHBZUQIGVMTE-LBPRGKRZSA-N	-1	3	417.439	1.676	50	5		HDBAHM
O=C(Nc1c[nH]c(=O)[n-]c1=O)c1cccc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1	ZINC000012428806	569401237	/nfs/dbraw/zinc/40/12/37/569401237.db2.gz	HZHLYIAIWVWMDB-UHFFFAOYSA-N	-1	3	421.325	1.024	50	5		HDBAHM
NC(=O)Cn1ccc([N-]c2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])n1	ZINC000069458653	571228284	/nfs/dbraw/zinc/22/82/84/571228284.db2.gz	YIGJPCANLDIVPY-UHFFFAOYSA-N	-1	3	422.467	1.585	50	5		HDBAHM
CCC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cc(C(=O)NC2CC2)nn1C	ZINC000096291797	568720835	/nfs/dbraw/zinc/72/08/35/568720835.db2.gz	BNXGITLSPZZZMI-UHFFFAOYSA-N	-1	3	423.451	1.701	50	5		HDBAHM
C[C@H](OC(=O)Cn1[n-]c(=O)c2ccccc2c1=O)C(=O)Nc1ccccc1[N+](=O)[O-]	ZINC000009032648	571212701	/nfs/dbraw/zinc/21/27/01/571212701.db2.gz	WCVVULPWRAGUAW-NSHDSACASA-N	-1	3	412.358	1.581	50	5		HDBAHM
Cc1nn(C)c(C)c1-c1noc2c([O-])n(-c3ccc(Cl)c([N+](=O)[O-])c3)c(O)c12	ZINC000102725765	560821726	/nfs/dbraw/zinc/82/17/26/560821726.db2.gz	XQQZYBNDRKQGGI-ZFWWWQNUSA-N	-1	3	403.782	1.891	50	5		HDBAHM
Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)N1NC(C)=C[C@@]1([O-])C(F)(F)F	ZINC000001012156	568762930	/nfs/dbraw/zinc/76/29/30/568762930.db2.gz	OMPDVCAPPCFTTH-SNVBAGLBSA-N	-1	3	414.138	1.721	50	5		HDBAHM
O=C1[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccccn4)C[C@@H]32)C(=O)N1	ZINC000018212101	560784654	/nfs/dbraw/zinc/78/46/54/560784654.db2.gz	KDOVSKBCUZRSDY-OAHLLOKOSA-N	-1	3	422.401	1.638	50	5		HDBAHM
O=C1[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccccn4)C[C@@H]32)C(=O)N1	ZINC000018212101	560784655	/nfs/dbraw/zinc/78/46/55/560784655.db2.gz	KDOVSKBCUZRSDY-OAHLLOKOSA-N	-1	3	422.401	1.638	50	5		HDBAHM
Cc1nn(C)c(C)c1-c1noc2c([O-])n(-c3ccc(Cl)c([N+](=O)[O-])c3)c(O)c12	ZINC000101475334	560795670	/nfs/dbraw/zinc/79/56/70/560795670.db2.gz	XQQZYBNDRKQGGI-DZGCQCFKSA-N	-1	3	403.782	1.891	50	5		HDBAHM
COc1ccc(Cn2cc(I)c(=O)[n-]c2=O)cc1[N+](=O)[O-]	ZINC000001114188	568770595	/nfs/dbraw/zinc/77/05/95/568770595.db2.gz	KCYXRASKZALTQU-UHFFFAOYSA-N	-1	3	403.132	1.106	50	5		HDBAHM
Cc1nc(-c2cccc(NC(=O)C[N-]S(=O)(=O)c3ccccc3[N+](=O)[O-])c2)n[nH]1	ZINC000253419247	569367675	/nfs/dbraw/zinc/36/76/75/569367675.db2.gz	DOKHXQPQGUKXKQ-UHFFFAOYSA-N	-1	3	416.419	1.605	50	5		HDBAHM
C[C@H]1SC([N-]C(=O)CCCCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)=NC1=O	ZINC000013839415	558886019	/nfs/dbraw/zinc/88/60/19/558886019.db2.gz	BGFMWHSJOBLZGY-SECBINFHSA-N	-1	3	404.404	1.495	50	5		HDBAHM
O=C(Nc1c[nH]c(=O)[n-]c1=O)c1ccc2c(c1)C(=O)N(c1ccc([N+](=O)[O-])cc1)C2=O	ZINC000012374532	569400516	/nfs/dbraw/zinc/40/05/16/569400516.db2.gz	CXCXJPHFVLOUKJ-UHFFFAOYSA-N	-1	3	421.325	1.024	50	5		HDBAHM
COc1ccc([N+](=O)[O-])cc1-n1c([O-])c2onc(-c3cccc([N+](=O)[O-])c3)c2c1O	ZINC000009312531	571247136	/nfs/dbraw/zinc/24/71/36/571247136.db2.gz	VHNIXYXGZOURIT-GDBMZVCRSA-N	-1	3	412.314	1.804	50	5		HDBAHM
COc1ccc([N+](=O)[O-])cc1-n1c([O-])c2c(-c3cccc([N+](=O)[O-])c3)noc2c1O	ZINC000009312531	571247138	/nfs/dbraw/zinc/24/71/38/571247138.db2.gz	VHNIXYXGZOURIT-GDBMZVCRSA-N	-1	3	412.314	1.804	50	5		HDBAHM
CCN1CCN(c2nc([N-]c3cc(OC)ccc3OC)nc(N)c2[N+](=O)[O-])CC1	ZINC000017208363	571307547	/nfs/dbraw/zinc/30/75/47/571307547.db2.gz	VARLAEDUOASWLB-UHFFFAOYSA-N	-1	3	403.443	1.870	50	5		HDBAHM
O=C(Cn1[n-]c(=O)c2ccccc2c1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1	ZINC000005827484	132308182	/nfs/dbraw/zinc/30/81/82/132308182.db2.gz	JBYCRAOLYVZIPQ-UHFFFAOYSA-N	-1	3	409.402	1.359	50	5		HDBAHM
COC(=O)c1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-][C@H](C)c1nnc2ccccn21	ZINC000170604984	569244529	/nfs/dbraw/zinc/24/45/29/569244529.db2.gz	AXHSEHOUCKEHTQ-SNVBAGLBSA-N	-1	3	405.392	1.464	50	5		HDBAHM
Cc1cccc(Cn2[n-]ccc2=NC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1	ZINC000252452868	569286360	/nfs/dbraw/zinc/28/63/60/569286360.db2.gz	JLSXQWJQKWRDDR-UHFFFAOYSA-N	-1	3	419.397	1.805	50	5		HDBAHM
COc1cc(S(=O)(=O)N2CCOCC2)ccc1[N-]C(=O)c1ccc([N+](=O)[O-])o1	ZINC000003235390	568865522	/nfs/dbraw/zinc/86/55/22/568865522.db2.gz	PXUDZGKHHCZKDB-UHFFFAOYSA-N	-1	3	411.392	1.470	50	5		HDBAHM
COc1ccc([N+](=O)[O-])cc1-n1c([O-])c2onc(-c3cccc([N+](=O)[O-])c3)c2c1O	ZINC000101038256	560767097	/nfs/dbraw/zinc/76/70/97/560767097.db2.gz	VHNIXYXGZOURIT-ZBFHGGJFSA-N	-1	3	412.314	1.804	50	5		HDBAHM
COc1ccc([N+](=O)[O-])cc1-n1c([O-])c2c(-c3cccc([N+](=O)[O-])c3)noc2c1O	ZINC000101038256	560767099	/nfs/dbraw/zinc/76/70/99/560767099.db2.gz	VHNIXYXGZOURIT-ZBFHGGJFSA-N	-1	3	412.314	1.804	50	5		HDBAHM
COc1ccc(OC)c(-n2c(=O)c3ccc4c(=O)[n-]c(=O)c5ccc(c2=O)c3c45)c1	ZINC000227116834	568827734	/nfs/dbraw/zinc/82/77/34/568827734.db2.gz	XFRBRBWRNJSTCI-UHFFFAOYSA-N	-1	3	402.362	1.599	50	5		HDBAHM
CN(C)C(=O)[C@H]1CCCN1CCC[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl	ZINC000058277577	568907883	/nfs/dbraw/zinc/90/78/83/568907883.db2.gz	FXMASFWBPOHBAL-CQSZACIVSA-N	-1	3	418.903	1.469	50	5		HDBAHM
Cc1ccc2c([O-])c3c(=O)cc(OCC(=O)N[C@@H]4CCS(=O)(=O)C4)cc-3oc2c1	ZINC000040267444	571214560	/nfs/dbraw/zinc/21/45/60/571214560.db2.gz	GQQZCYCWJFFLPZ-GFCCVEGCSA-N	-1	3	417.439	1.642	50	5		HDBAHM
Cc1ccc2c(c1)oc1cc(OCC(=O)N[C@@H]3CCS(=O)(=O)C3)cc([O-])c1c2=O	ZINC000040267444	571214561	/nfs/dbraw/zinc/21/45/61/571214561.db2.gz	GQQZCYCWJFFLPZ-GFCCVEGCSA-N	-1	3	417.439	1.642	50	5		HDBAHM
O=C(COc1cc(=O)c2c([O-])c3ccccc3oc-2c1)N[C@@H]1CCS(=O)(=O)C1	ZINC000013683931	558568244	/nfs/dbraw/zinc/56/82/44/558568244.db2.gz	JPTFXZSFCAMMRS-LLVKDONJSA-N	-1	3	403.412	1.334	50	5		HDBAHM
O=C(COc1cc([O-])c2c(c1)oc1ccccc1c2=O)N[C@@H]1CCS(=O)(=O)C1	ZINC000013683931	558568246	/nfs/dbraw/zinc/56/82/46/558568246.db2.gz	JPTFXZSFCAMMRS-LLVKDONJSA-N	-1	3	403.412	1.334	50	5		HDBAHM
COc1ccc([C@@H](C[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])N2CCOCC2)cc1	ZINC000023108176	559010977	/nfs/dbraw/zinc/01/09/77/559010977.db2.gz	LPLKDGZALCTHGN-GOSISDBHSA-N	-1	3	421.475	1.955	50	5		HDBAHM
O=C(COC(=O)[C@@H]1CC(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1)c1ccccc1	ZINC000006227484	569033461	/nfs/dbraw/zinc/03/34/61/569033461.db2.gz	MOBJOODSBQFBFK-OAHLLOKOSA-N	-1	3	411.370	1.514	50	5		HDBAHM
COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]CCCCN1C[C@@H](C)O[C@@H](C)C1	ZINC000079108121	569427873	/nfs/dbraw/zinc/42/78/73/569427873.db2.gz	IVHWTRSLTOORCJ-OKILXGFUSA-N	-1	3	401.485	1.771	50	5		HDBAHM
Cc1ccc(S(=O)(=O)NCCC[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1	ZINC000002832567	568812484	/nfs/dbraw/zinc/81/24/84/568812484.db2.gz	BDHWFNCZARHUQM-UHFFFAOYSA-N	-1	3	413.477	1.550	50	5		HDBAHM
O=C(c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)C(=O)N(c1c[nH]c(=O)[n-]c1=O)C2=O	ZINC000003154437	568858446	/nfs/dbraw/zinc/85/84/46/568858446.db2.gz	CYVUDLZPMUGSTB-UHFFFAOYSA-N	-1	3	406.310	1.003	50	5		HDBAHM
COC(=O)C[N-]C(=O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[S@@](=O)Cc1ccccc1	ZINC000008856060	571128049	/nfs/dbraw/zinc/12/80/49/571128049.db2.gz	WQLJEPCRHZSYFJ-GDLZYMKVSA-N	-1	3	421.387	1.714	50	5		HDBAHM
Cc1nc2ccccc2c(=O)n1[N-]C(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1	ZINC000006831960	132318343	/nfs/dbraw/zinc/31/83/43/132318343.db2.gz	SRUQIADITDTDON-UHFFFAOYSA-N	-1	3	409.402	1.834	50	5		HDBAHM
CN1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)[N-]C(=O)N(C(C)(C)C)C3=O)[C@@H]2C1	ZINC000015024204	568743372	/nfs/dbraw/zinc/74/33/72/568743372.db2.gz	JITQOXBPJHLUPR-YWZLYKJASA-N	-1	3	415.450	1.135	50	5		HDBAHM
Cc1nn(Cn2ccc(C(=O)N3NC(C)=C[C@@]3([O-])C(F)(F)F)n2)c(C)c1[N+](=O)[O-]	ZINC000017090237	569273683	/nfs/dbraw/zinc/27/36/83/569273683.db2.gz	LJJHBJLZSIOGJR-CQSZACIVSA-N	-1	3	415.332	1.583	50	5		HDBAHM
Cc1cc(OC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c([N+](=O)[O-])c(=O)[n-]1	ZINC000013878773	558889733	/nfs/dbraw/zinc/88/97/33/558889733.db2.gz	UUCBYIAWDQWSDK-UHFFFAOYSA-N	-1	3	407.404	1.595	50	5		HDBAHM
COc1ccc([N-]C(=S)NC(=O)CN2C(=O)c3ccccc3C2=O)c([N+](=O)[O-])c1	ZINC000016383723	569040154	/nfs/dbraw/zinc/04/01/54/569040154.db2.gz	GYRAUZDAAJXZNC-UHFFFAOYSA-N	-1	3	414.399	1.713	50	5		HDBAHM
COC(=O)c1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-][C@@H](C)c1nnc2ccccn21	ZINC000170604983	569244504	/nfs/dbraw/zinc/24/45/04/569244504.db2.gz	AXHSEHOUCKEHTQ-JTQLQIEISA-N	-1	3	405.392	1.464	50	5		HDBAHM
Cc1nn(Cn2ccc(C(=O)N3NC(C)=C[C@]3([O-])C(F)(F)F)n2)c(C)c1[N+](=O)[O-]	ZINC000017090236	569274636	/nfs/dbraw/zinc/27/46/36/569274636.db2.gz	LJJHBJLZSIOGJR-AWEZNQCLSA-N	-1	3	415.332	1.583	50	5		HDBAHM
O=C(Nc1cccc2c(=O)[nH][n-]c(=O)c12)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	ZINC000009087035	132335534	/nfs/dbraw/zinc/33/55/34/132335534.db2.gz	RWJUGDCVYNMWRQ-UHFFFAOYSA-N	-1	3	411.374	1.626	50	5		HDBAHM
O=C(Nc1cccc2c(=O)[n-][nH]c(=O)c12)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	ZINC000009087035	132335537	/nfs/dbraw/zinc/33/55/37/132335537.db2.gz	RWJUGDCVYNMWRQ-UHFFFAOYSA-N	-1	3	411.374	1.626	50	5		HDBAHM
COc1cccc([C@@H](C[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])N2CCOCC2)c1	ZINC000023108059	559010843	/nfs/dbraw/zinc/01/08/43/559010843.db2.gz	CMHFMIWULAKMGB-GOSISDBHSA-N	-1	3	421.475	1.955	50	5		HDBAHM
C[C@@H](OC(=O)Cn1[n-]c(=O)c2ccccc2c1=O)C(=O)Nc1ccccc1[N+](=O)[O-]	ZINC000009032649	571212728	/nfs/dbraw/zinc/21/27/28/571212728.db2.gz	WCVVULPWRAGUAW-LLVKDONJSA-N	-1	3	412.358	1.581	50	5		HDBAHM
Cc1nc2sc([C@@H](c3ccc([N+](=O)[O-])cc3)N3CCC(C(N)=O)CC3)c([O-])n2n1	ZINC000037355756	569271748	/nfs/dbraw/zinc/27/17/48/569271748.db2.gz	MOKCBFGBANNBIA-CQSZACIVSA-N	-1	3	416.463	2.000	50	5		HDBAHM
O=C(Cn1[n-]c(=O)c2ccccc2c1=O)OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1	ZINC000009959896	571292123	/nfs/dbraw/zinc/29/21/23/571292123.db2.gz	CFHRRNFHNRPMHP-UHFFFAOYSA-N	-1	3	423.341	1.804	50	5		HDBAHM
CN1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(C(C)(C)C)C3=O)[C@@H]2C1	ZINC000013729656	558860805	/nfs/dbraw/zinc/86/08/05/558860805.db2.gz	JITQOXBPJHLUPR-MGPUTAFESA-N	-1	3	415.450	1.135	50	5		HDBAHM
O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]CCNS(=O)(=O)c1ccc(Cl)cc1	ZINC000334160404	558979775	/nfs/dbraw/zinc/97/97/75/558979775.db2.gz	DCCALRBKHCANFY-UHFFFAOYSA-N	-1	3	419.868	1.505	50	5		HDBAHM
O=C(Cn1[n-]c(=O)c2ccccc2c1=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2	ZINC000003429320	568901213	/nfs/dbraw/zinc/90/12/13/568901213.db2.gz	MXFMBJXWNCJCFS-UHFFFAOYSA-N	-1	3	413.342	1.620	50	5		HDBAHM
COc1ccc(S(=O)(=O)[N-][C@H](CN2CCOCC2)c2ccccc2)c([N+](=O)[O-])c1	ZINC000032895552	525073621	/nfs/dbraw/zinc/07/36/21/525073621.db2.gz	HRTXEKTYAILTGN-QGZVFWFLSA-N	-1	3	421.475	1.955	50	5		HDBAHM
O=C(COc1cc(=O)c2c([O-])c3ccccc3oc-2c1)N[C@H]1CCS(=O)(=O)C1	ZINC000013683935	558568266	/nfs/dbraw/zinc/56/82/66/558568266.db2.gz	JPTFXZSFCAMMRS-NSHDSACASA-N	-1	3	403.412	1.334	50	5		HDBAHM
O=C(COc1cc([O-])c2c(c1)oc1ccccc1c2=O)N[C@H]1CCS(=O)(=O)C1	ZINC000013683935	558568270	/nfs/dbraw/zinc/56/82/70/558568270.db2.gz	JPTFXZSFCAMMRS-NSHDSACASA-N	-1	3	403.412	1.334	50	5		HDBAHM
COc1ccc([C@H](C[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])N2CCOCC2)cc1	ZINC000023108178	559010988	/nfs/dbraw/zinc/01/09/88/559010988.db2.gz	LPLKDGZALCTHGN-SFHVURJKSA-N	-1	3	421.475	1.955	50	5		HDBAHM
Cn1cnc([N+](=O)[O-])c1Sc1nc(C2CC2)nc2c1c(=O)[n-]c(=O)n2C1CC1	ZINC000023619168	559178257	/nfs/dbraw/zinc/17/82/57/559178257.db2.gz	VWWBHQFMTJRGGT-UHFFFAOYSA-N	-1	3	401.408	1.485	50	5		HDBAHM
Cc1nc2sc([C@H](c3ccc([N+](=O)[O-])cc3)N3CCC(C(N)=O)CC3)c([O-])n2n1	ZINC000037355757	569271640	/nfs/dbraw/zinc/27/16/40/569271640.db2.gz	MOKCBFGBANNBIA-AWEZNQCLSA-N	-1	3	416.463	2.000	50	5		HDBAHM
COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]CCCCN1C[C@H](C)O[C@@H](C)C1	ZINC000079108125	569427782	/nfs/dbraw/zinc/42/77/82/569427782.db2.gz	IVHWTRSLTOORCJ-KBPBESRZSA-N	-1	3	401.485	1.771	50	5		HDBAHM
Cc1ccc2c([O-])c3c(=O)cc(OCC(=O)N[C@H]4CCS(=O)(=O)C4)cc-3oc2c1	ZINC000040267445	571214464	/nfs/dbraw/zinc/21/44/64/571214464.db2.gz	GQQZCYCWJFFLPZ-LBPRGKRZSA-N	-1	3	417.439	1.642	50	5		HDBAHM
Cc1ccc2c(c1)oc1cc(OCC(=O)N[C@H]3CCS(=O)(=O)C3)cc([O-])c1c2=O	ZINC000040267445	571214466	/nfs/dbraw/zinc/21/44/66/571214466.db2.gz	GQQZCYCWJFFLPZ-LBPRGKRZSA-N	-1	3	417.439	1.642	50	5		HDBAHM