smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)[C@@H](CCSC)[N-]c1c([N+](=O)[O-])cc(C)cc1[N+](=O)[O-]	ZINC000003879711	291251694	/nfs/dbraw/zinc/25/16/94/291251694.db2.gz	NGBNHLXIZOMLKU-SECBINFHSA-N	-1	1	343.361	2.518	50	5		EFBAMM
O=C([N-]c1ccccc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000102105833	204032370	/nfs/dbraw/zinc/03/23/70/204032370.db2.gz	ZRVLRHOWKLIQPJ-UHFFFAOYSA-N	-1	1	332.228	2.664	50	5		EFBAMM
COC(=O)[C@H](CCSC)[N-]c1c([N+](=O)[O-])cc(C)cc1[N+](=O)[O-]	ZINC000003879710	284276179	/nfs/dbraw/zinc/27/61/79/284276179.db2.gz	NGBNHLXIZOMLKU-VIFPVBQESA-N	-1	1	343.361	2.518	50	5		EFBAMM
Cc1ccc(S(=O)(=O)[N-]c2ccc(F)c(F)c2)cc1[N+](=O)[O-]	ZINC000004704945	471472754	/nfs/dbraw/zinc/47/27/54/471472754.db2.gz	GYXBULYURWWADQ-UHFFFAOYSA-N	-1	1	328.296	2.982	50	5		EFBAMM
CCCc1cc(=O)[n-]c(SCc2nc3cc([N+](=O)[O-])ccc3[nH]2)n1	ZINC000009635686	471720387	/nfs/dbraw/zinc/72/03/87/471720387.db2.gz	UCUSKZJEPGFMAZ-UHFFFAOYSA-N	-1	1	345.384	2.799	50	5		EFBAMM
CCCn1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)c2ccccc21	ZINC000016361857	471932080	/nfs/dbraw/zinc/93/20/80/471932080.db2.gz	HHPJYWGYMHQALA-BQYQJAHWSA-N	-1	1	340.339	2.919	50	5		EFBAMM
COc1ccc(S(=O)(=O)[N-]c2ccc(F)c([N+](=O)[O-])c2)cc1	ZINC000000304352	209525764	/nfs/dbraw/zinc/52/57/64/209525764.db2.gz	BTSDZERPLVBESL-UHFFFAOYSA-N	-1	1	326.305	2.543	50	5		EFBAMM
CCn1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)c2ccccc21	ZINC000009010341	211031116	/nfs/dbraw/zinc/03/11/16/211031116.db2.gz	WGDZDJNBKAPORZ-BQYQJAHWSA-N	-1	1	326.312	2.529	50	5		EFBAMM
CC(=O)Nc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2C)cc1	ZINC000000264962	471341847	/nfs/dbraw/zinc/34/18/47/471341847.db2.gz	SKIPTCRONUNHIR-UHFFFAOYSA-N	-1	1	349.368	2.662	50	5		EFBAMM
O=C([O-])c1ccc(N2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1	ZINC000003913730	471457016	/nfs/dbraw/zinc/45/70/16/471457016.db2.gz	REFSVKKOJWQTOU-UHFFFAOYSA-N	-1	1	341.367	2.615	50	5		EFBAMM
CC(=O)c1ccc([N-]S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1	ZINC000004596971	210228859	/nfs/dbraw/zinc/22/88/59/210228859.db2.gz	DPHXJGXFDCQVOB-UHFFFAOYSA-N	-1	1	334.353	2.907	50	5		EFBAMM
O=C([O-])[C@H]1Cc2c3ccccc3[nH]c2[C@H](c2cccc([N+](=O)[O-])c2)N1	ZINC000000188516	284450602	/nfs/dbraw/zinc/45/06/02/284450602.db2.gz	CYXGKHWORVZUGJ-CVEARBPZSA-N	-1	1	337.335	2.764	50	5	biogenic	EFBAMM
CC[C@@H](C)Oc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc1	ZINC000009239054	211058330	/nfs/dbraw/zinc/05/83/30/211058330.db2.gz	MVJLFIDJTSUEKO-OLKPEBQYSA-N	-1	1	331.328	2.731	50	5		EFBAMM
CCc1cccc2c(C=Cc3nc([O-])c([N+](=O)[O-])c(=O)[nH]3)c[nH]c21	ZINC000009010317	211031902	/nfs/dbraw/zinc/03/19/02/211031902.db2.gz	CGNOSFJHPJMEFT-VOTSOKGWSA-N	-1	1	326.312	2.598	50	5		EFBAMM
CCOc1cc(/C=C/[N+](=O)[O-])cc(I)c1[O-]	ZINC000000475143	471364133	/nfs/dbraw/zinc/36/41/33/471364133.db2.gz	CXTWTQFEUFZRHZ-ONEGZZNKSA-N	-1	1	335.097	2.643	50	5		EFBAMM
COC(=O)c1c([N-]C(=O)c2ccc([N+](=O)[O-])o2)sc2c1CCC2	ZINC000004194746	471461813	/nfs/dbraw/zinc/46/18/13/471461813.db2.gz	WIKCGVZTDKZYIR-UHFFFAOYSA-N	-1	1	336.325	2.777	50	5		EFBAMM
CC(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1	ZINC000004662705	210240600	/nfs/dbraw/zinc/24/06/00/210240600.db2.gz	MVOHRZIFQFSOSK-UHFFFAOYSA-N	-1	1	349.368	2.662	50	5		EFBAMM
NC(=O)c1oc2ccccc2c1[N-]C(=O)c1ccc([N+](=O)[O-])s1	ZINC000004135055	210129299	/nfs/dbraw/zinc/12/92/99/210129299.db2.gz	WFSVKBMBFSWWDT-UHFFFAOYSA-N	-1	1	331.309	2.754	50	5		EFBAMM
CC(=O)c1cccc([N-]S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c1	ZINC000004873203	210309650	/nfs/dbraw/zinc/30/96/50/210309650.db2.gz	KYXICCPTAIQTCI-UHFFFAOYSA-N	-1	1	334.353	2.907	50	5		EFBAMM
CCCc1nnc([N-]C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)s1	ZINC000009348631	211071789	/nfs/dbraw/zinc/07/17/89/211071789.db2.gz	VWWLGVVJTHKAFD-UHFFFAOYSA-N	-1	1	337.317	2.559	50	5		EFBAMM
COCc1cccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)c1	ZINC000004980330	210347652	/nfs/dbraw/zinc/34/76/52/210347652.db2.gz	MEBCTCBQGZATRS-UHFFFAOYSA-N	-1	1	336.369	2.850	50	5		EFBAMM
O=C([O-])c1ccc(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1	ZINC000003880051	471456108	/nfs/dbraw/zinc/45/61/08/471456108.db2.gz	ONSSEHIFCFLFOL-UHFFFAOYSA-N	-1	1	341.367	2.615	50	5		EFBAMM
CCOc1cc(/C=C\[N+](=O)[O-])cc(I)c1[O-]	ZINC000005996958	471529889	/nfs/dbraw/zinc/52/98/89/471529889.db2.gz	CXTWTQFEUFZRHZ-ARJAWSKDSA-N	-1	1	335.097	2.643	50	5		EFBAMM
COc1ccc(C([O-])=Cc2nc3cccc([N+](=O)[O-])c3[nH]c2=O)cc1	ZINC000013212186	471821414	/nfs/dbraw/zinc/82/14/14/471821414.db2.gz	KIIJDNBTMVIYHS-UHFFFAOYSA-N	-1	1	339.307	2.678	50	5		EFBAMM
O=c1[nH]c2cc(Cl)ccc2nc1C=C([O-])c1ccc([N+](=O)[O-])cc1	ZINC000017822645	471964735	/nfs/dbraw/zinc/96/47/35/471964735.db2.gz	UKQJEJHYQFBSRB-UHFFFAOYSA-N	-1	1	343.726	2.910	50	5		EFBAMM
Cn1cc(-c2c3cnn(C)c3[nH]c3c2oc2cc([O-])cc(=O)c23)cn1	ZINC000409415369	476984024	/nfs/dbraw/zinc/98/40/24/476984024.db2.gz	CVLZDNHLTKQYMP-UHFFFAOYSA-N	-1	1	335.323	2.679	50	5		EFBAMM
O=[N+]([O-])c1cc(CN2CCN(Cc3ccccc3)CC2)ccc1[O-]	ZINC000019608607	202015666	/nfs/dbraw/zinc/01/56/66/202015666.db2.gz	YIVHMOLYVFAUGQ-UHFFFAOYSA-N	-1	1	327.384	2.618	50	5		EFBAMM
O=C1[N-]C(=S)NC1=Cc1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1	ZINC000004688448	471470836	/nfs/dbraw/zinc/47/08/36/471470836.db2.gz	URTRHGOPPVBPKF-KPKJPENVSA-N	-1	1	342.336	2.539	50	5		EFBAMM
O=[N+]([O-])c1ccc([N-]S(=O)(=O)c2ccc3ncccc3c2)cc1	ZINC000005034979	471484249	/nfs/dbraw/zinc/48/42/49/471484249.db2.gz	IBPWXGAMUOKGEW-UHFFFAOYSA-N	-1	1	329.337	2.944	50	5		EFBAMM
O=c1[nH]c(C=Cc2ccc(-c3ccc(F)cc3)o2)nc([O-])c1[N+](=O)[O-]	ZINC000009010301	471709616	/nfs/dbraw/zinc/70/96/16/471709616.db2.gz	FPEJDNONIMGXQT-SOFGYWHQSA-N	-1	1	343.270	2.953	50	5		EFBAMM
CC[C@H](C)Oc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc1	ZINC000009239055	471712786	/nfs/dbraw/zinc/71/27/86/471712786.db2.gz	MVJLFIDJTSUEKO-ZKXNXJMVSA-N	-1	1	331.328	2.731	50	5		EFBAMM
O=[N+]([O-])c1cc([N+](=O)[O-])c([N-]c2ccccc2CO)c([N+](=O)[O-])c1	ZINC000100288819	472527370	/nfs/dbraw/zinc/52/73/70/472527370.db2.gz	BRRNCNFTEPRLHZ-UHFFFAOYSA-N	-1	1	334.244	2.647	50	5		EFBAMM
CCCCOc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc1	ZINC000009295534	211062882	/nfs/dbraw/zinc/06/28/82/211062882.db2.gz	GVMIPZONMIVMIB-RMKNXTFCSA-N	-1	1	331.328	2.733	50	5		EFBAMM
O=c1[nH]c(C=Cc2ccc(-c3ccccc3)o2)nc([O-])c1[N+](=O)[O-]	ZINC000009010351	211031494	/nfs/dbraw/zinc/03/14/94/211031494.db2.gz	CRMXRNNQQQETCQ-VQHVLOKHSA-N	-1	1	325.280	2.814	50	5		EFBAMM
CC(=O)Nc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1	ZINC000004980333	210348194	/nfs/dbraw/zinc/34/81/94/210348194.db2.gz	COWXBMSNTRCULX-UHFFFAOYSA-N	-1	1	349.368	2.662	50	5		EFBAMM
CC(=O)Nc1ccc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2C)cc1	ZINC000000183523	471332700	/nfs/dbraw/zinc/33/27/00/471332700.db2.gz	ULBIXIKPJPBQLO-UHFFFAOYSA-N	-1	1	349.368	2.662	50	5		EFBAMM
CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(C)c([N+](=O)[O-])c2)cc1	ZINC000000476649	471364483	/nfs/dbraw/zinc/36/44/83/471364483.db2.gz	VVHPOAAQLVZMOX-UHFFFAOYSA-N	-1	1	349.368	2.662	50	5		EFBAMM
CC(=O)Oc1cc([O-])cc(O)c1C(=O)CCc1ccc([N+](=O)[O-])cc1	ZINC000003122440	471433082	/nfs/dbraw/zinc/43/30/82/471433082.db2.gz	PUAVLYKEJPNJQE-UHFFFAOYSA-N	-1	1	345.307	2.747	50	5		EFBAMM
COc1ccc2ccccc2c1C=Cc1nc([O-])c([N+](=O)[O-])c(=O)[nH]1	ZINC000009234966	211056055	/nfs/dbraw/zinc/05/60/55/211056055.db2.gz	PVRRXJVEMQMRHW-VQHVLOKHSA-N	-1	1	339.307	2.716	50	5		EFBAMM
CCN1C(=O)C(=C2SC(=S)[N-]C2=O)c2cc([N+](=O)[O-])ccc21	ZINC000004845346	276145573	/nfs/dbraw/zinc/14/55/73/276145573.db2.gz	CQPCLQXICCBRRC-KTKRTIGZSA-N	-1	1	335.366	2.661	50	5		EFBAMM
COc1cc(OC)c([N+](=O)[O-])cc1C=C1SC(=S)[N-]C1=O	ZINC000002301863	471406003	/nfs/dbraw/zinc/40/60/03/471406003.db2.gz	DBMCXFNFJPZBJR-ONNFQVAWSA-N	-1	1	326.355	2.941	50	5		EFBAMM
COc1cc2c(cc1[O-])oc1cc(OC)c(OC)c(OC)c1c2=O	ZINC000014648883	471876427	/nfs/dbraw/zinc/87/64/27/471876427.db2.gz	MLDGGHTUGFLZII-UHFFFAOYSA-N	-1	1	332.308	2.686	50	5	biogenic,in-vitro	EFBAMM
O=C([O-])[C@H]1Cc2c3ccccc3[nH]c2[C@@H](c2cccc([N+](=O)[O-])c2)N1	ZINC000000188510	471332531	/nfs/dbraw/zinc/33/25/31/471332531.db2.gz	CYXGKHWORVZUGJ-HZPDHXFCSA-N	-1	1	337.335	2.764	50	5	biogenic	EFBAMM
COc1cc(C=C2SC(=S)[N-]C2=O)c([N+](=O)[O-])cc1OC	ZINC000001194415	471381989	/nfs/dbraw/zinc/38/19/89/471381989.db2.gz	PDHLPWGLBDIAAP-ONNFQVAWSA-N	-1	1	326.355	2.941	50	5		EFBAMM
O=c1cc(-c2ccccc2)nc(Nc2nc3cc([N+](=O)[O-])ccc3[nH]2)[n-]1	ZINC000016979976	201983250	/nfs/dbraw/zinc/98/32/50/201983250.db2.gz	VUQRJYPNRWCXDR-UHFFFAOYSA-N	-1	1	348.322	2.965	50	5		EFBAMM
CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc([N+](=O)[O-])cc2C)cc1	ZINC000004548661	471468571	/nfs/dbraw/zinc/46/85/71/471468571.db2.gz	PHLMASOFLQTZRT-UHFFFAOYSA-N	-1	1	349.368	2.662	50	5		EFBAMM
O=C([N-]C(=O)C(Cl)(Cl)Cl)Nc1ccccc1[N+](=O)[O-]	ZINC000015636070	1312275010	/nfs/dbraw/zinc/27/50/10/1312275010.db2.gz	DNHRZGRLOABUIY-UHFFFAOYSA-N	-1	1	326.523	2.613	50	5		EFBAMM
O=C([O-])[C@@H]1Cc2c3ccccc3[nH]c2[C@@H](c2cccc([N+](=O)[O-])c2)N1	ZINC000000188513	304151193	/nfs/dbraw/zinc/15/11/93/304151193.db2.gz	CYXGKHWORVZUGJ-JKSUJKDBSA-N	-1	1	337.335	2.764	50	5	biogenic	EFBAMM
Cc1ccc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])c(Cl)cc2N)cc1	ZINC000601148103	478688283	/nfs/dbraw/zinc/68/82/83/478688283.db2.gz	PNUNYJSKCZTOKY-UHFFFAOYSA-N	-1	1	341.776	2.940	50	5		EFBAMM
CC(C)COc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc1	ZINC000009235169	211057160	/nfs/dbraw/zinc/05/71/60/211057160.db2.gz	JFUNSKYGZIGLDI-VMPITWQZSA-N	-1	1	331.328	2.589	50	5		EFBAMM
COc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)c2ccccc12	ZINC000009234995	211057207	/nfs/dbraw/zinc/05/72/07/211057207.db2.gz	QATPWDMICJRAQT-VQHVLOKHSA-N	-1	1	339.307	2.716	50	5		EFBAMM
O=c1[nH]c2cc([N+](=O)[O-])ccc2nc1C=C([O-])c1ccc(F)cc1	ZINC000013212122	471821511	/nfs/dbraw/zinc/82/15/11/471821511.db2.gz	XLLDQCRLRDOSRL-UHFFFAOYSA-N	-1	1	327.271	2.808	50	5		EFBAMM
O=C([O-])[C@@H]1Cc2c3ccccc3[nH]c2[C@H](c2cccc([N+](=O)[O-])c2)N1	ZINC000000188518	471332243	/nfs/dbraw/zinc/33/22/43/471332243.db2.gz	CYXGKHWORVZUGJ-HOTGVXAUSA-N	-1	1	337.335	2.764	50	5	biogenic	EFBAMM