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-])cc1NC(=O)[C@H]1CCCN(Cc2ccc(F)cc2)C1	ZINC000038859697	205045283	/nfs/dbraw/zinc/04/52/83/205045283.db2.gz	MEIYDPUZSOVZIS-INIZCTEOSA-N	0	3	371.412	3.893	40	5		FHBBHN
C=S(=O)(NCCNc1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1	ZINC000408723370	570573241	/nfs/dbraw/zinc/57/32/41/570573241.db2.gz	SXPOPBKMFAXEEW-QHCPKHFHSA-N	0	3	353.831	3.962	40	5		FHBBHN
Cc1ccc(CN2CCC(C(=O)Nc3cccc([N+](=O)[O-])c3)CC2)cc1	ZINC000039772529	571065480	/nfs/dbraw/zinc/06/54/80/571065480.db2.gz	XFTODTFDVUEUFX-UHFFFAOYSA-N	0	3	353.422	3.754	40	5		FHBBHN
CC(C)c1ccc(CNc2cc(N3CCNCC3)ccc2[N+](=O)[O-])cc1	ZINC000005522911	132828500	/nfs/dbraw/zinc/82/85/00/132828500.db2.gz	GDXGNXHQFOAKPK-UHFFFAOYSA-N	0	3	354.454	3.740	40	5		FHBBHN
Cc1cc(C(=O)Nc2ccc(OC3CCN(C)CC3)cc2)ccc1[N+](=O)[O-]	ZINC000216930338	206360569	/nfs/dbraw/zinc/36/05/69/206360569.db2.gz	RIQAHIPGEQBCHL-UHFFFAOYSA-N	0	3	369.421	3.629	40	5		FHBBHN
O=C(Nc1cccc([N+](=O)[O-])c1)[C@@H]1CCCN(Cc2ccc(F)cc2)C1	ZINC000038853916	205042326	/nfs/dbraw/zinc/04/23/26/205042326.db2.gz	SHDLIUYNSVNRTJ-OAHLLOKOSA-N	0	3	357.385	3.585	40	5		FHBBHN
COc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(CN2CCCCC2)cc1	ZINC000010369426	570700274	/nfs/dbraw/zinc/70/02/74/570700274.db2.gz	RMXUQJZIJDQGJU-UHFFFAOYSA-N	0	3	369.421	3.842	40	5		FHBBHN
Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1CCCN(Cc2ccc(F)cc2)C1	ZINC000038859695	205045239	/nfs/dbraw/zinc/04/52/39/205045239.db2.gz	MEIYDPUZSOVZIS-MRXNPFEDSA-N	0	3	371.412	3.893	40	5		FHBBHN
O=C(Nc1cccc([N+](=O)[O-])c1)C1CCN(Cc2ccc(F)cc2)CC1	ZINC000039754633	263399612	/nfs/dbraw/zinc/39/96/12/263399612.db2.gz	IFOGIJNHAYQKFG-UHFFFAOYSA-N	0	3	357.385	3.585	40	5		FHBBHN
Cc1ccc([N+](=O)[O-])cc1NC(=O)C1CCN(Cc2ccc(F)cc2)CC1	ZINC000009063619	571302734	/nfs/dbraw/zinc/30/27/34/571302734.db2.gz	BUYBDEACGIFDRI-UHFFFAOYSA-N	0	3	371.412	3.893	40	5		FHBBHN
CCOc1ccc(CNCCNc2ccc([N+](=O)[O-])cc2)cc1OCC	ZINC000006870546	263348050	/nfs/dbraw/zinc/34/80/50/263348050.db2.gz	ORYWQZLIZJXJPE-UHFFFAOYSA-N	0	3	359.426	3.594	40	5		FHBBHN
O=C(Nc1cccc([N+](=O)[O-])c1)[C@H]1CCCN(Cc2ccc(F)cc2)C1	ZINC000038853919	208209022	/nfs/dbraw/zinc/20/90/22/208209022.db2.gz	SHDLIUYNSVNRTJ-HNNXBMFYSA-N	0	3	357.385	3.585	40	5		FHBBHN
COc1ccc2ccccc2c1CNCCNc1ccc([N+](=O)[O-])cc1	ZINC000007276168	263349722	/nfs/dbraw/zinc/34/97/22/263349722.db2.gz	MRYRWPPVAYYSJI-UHFFFAOYSA-N	0	3	351.406	3.958	40	5		FHBBHN
COc1ccc(C(=O)Nc2ccc(CN3CCCCC3)cc2)cc1[N+](=O)[O-]	ZINC000006297643	571170988	/nfs/dbraw/zinc/17/09/88/571170988.db2.gz	IQUXLYSCGCONOL-UHFFFAOYSA-N	0	3	369.421	3.842	40	5		FHBBHN
Cc1ccc([N+](=O)[O-])cc1NC(=O)C1CCN(Cc2ccccc2)CC1	ZINC000009062830	571302424	/nfs/dbraw/zinc/30/24/24/571302424.db2.gz	DPRWJJJTMRPZKY-UHFFFAOYSA-N	0	3	353.422	3.754	40	5		FHBBHN
CCN(CC)CCNc1ccc(CO)c2oc3cc(Cl)ccc3c(=O)c12	ZINC000005010728	571271043	/nfs/dbraw/zinc/27/10/43/571271043.db2.gz	SXELCCLTOPMSOW-UHFFFAOYSA-N	0	3	374.868	3.846	40	5		FHBBHN
Cc1c(C(=O)Nc2ccc(OC3CCN(C)CC3)cc2)cccc1[N+](=O)[O-]	ZINC000216926092	571343713	/nfs/dbraw/zinc/34/37/13/571343713.db2.gz	SLEQQAYYRLLUHQ-UHFFFAOYSA-N	0	3	369.421	3.629	40	5		FHBBHN
Cc1c(NC(=O)C2CCN(Cc3ccccc3)CC2)cccc1[N+](=O)[O-]	ZINC000009062831	571302368	/nfs/dbraw/zinc/30/23/68/571302368.db2.gz	XGKVJLLJZMBPES-UHFFFAOYSA-N	0	3	353.422	3.754	40	5		FHBBHN
O=[N+]([O-])c1ccc(CN2CC[C@H](c3nnc(-c4ccccc4)o3)C2)cc1	ZINC000049169343	221020827	/nfs/dbraw/zinc/02/08/27/221020827.db2.gz	XQUXGOLGVBKTDS-INIZCTEOSA-N	0	3	350.378	3.634	40	5	biogenic,in-vitro	FHBBHN
O=[N+]([O-])c1ccc(NCCNCc2ccc(Br)cc2)cc1	ZINC000008418779	263354150	/nfs/dbraw/zinc/35/41/50/263354150.db2.gz	IDVQRRCXPHTFMT-UHFFFAOYSA-N	0	3	350.216	3.559	40	5		FHBBHN
O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc(CN2CCCCC2)cc1	ZINC000017075708	263372168	/nfs/dbraw/zinc/37/21/68/263372168.db2.gz	OUQGNPYHQRQOFR-UHFFFAOYSA-N	0	3	369.421	3.598	40	5		FHBBHN
CCN(CC)C[C@@H](O)CNc1ccc(C)c2sc3ccccc3c(=O)c12	ZINC000005840007	570636974	/nfs/dbraw/zinc/63/69/74/570636974.db2.gz	SVAJGDDAQWJZFK-HNNXBMFYSA-N	0	3	370.518	3.838	40	5		FHBBHN
Cc1c(NC(=O)[C@@H]2CCCN(Cc3ccc(F)cc3)C2)cccc1[N+](=O)[O-]	ZINC000038860169	571052006	/nfs/dbraw/zinc/05/20/06/571052006.db2.gz	IBMFNANIJWWWGR-MRXNPFEDSA-N	0	3	371.412	3.893	40	5		FHBBHN
O=C(OCCN1CCCCC1)c1cc2c(ccc3ccccc32)oc1=O	ZINC000036627519	571080544	/nfs/dbraw/zinc/08/05/44/571080544.db2.gz	GBLFAOVUHJBLDB-UHFFFAOYSA-N	0	3	351.402	3.589	40	5		FHBBHN
C=S(=O)(NCCNc1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1	ZINC000408723369	570573283	/nfs/dbraw/zinc/57/32/83/570573283.db2.gz	SXPOPBKMFAXEEW-HSZRJFAPSA-N	0	3	353.831	3.962	40	5		FHBBHN
COc1cc2c(cc1OC)[C@H](CCc1ccc([N+](=O)[O-])cc1)N(C)CC2	ZINC000001999638	210376569	/nfs/dbraw/zinc/37/65/69/210376569.db2.gz	AWDKLHCXDUACLM-SFHVURJKSA-N	0	3	356.422	3.774	40	5		FHBBHN
Cc1cc(N)c2cc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)ccc2n1	ZINC000072414092	570668938	/nfs/dbraw/zinc/66/89/38/570668938.db2.gz	FRLCQEFADQNQTE-UHFFFAOYSA-N	0	3	356.769	3.939	40	5		FHBBHN
Cc1c(NC(=O)C2CCN(Cc3ccc(F)cc3)CC2)cccc1[N+](=O)[O-]	ZINC000009063620	571302658	/nfs/dbraw/zinc/30/26/58/571302658.db2.gz	LJCKMWQGGDUBQP-UHFFFAOYSA-N	0	3	371.412	3.893	40	5		FHBBHN
Cc1c(NC(=O)[C@H]2CCCN(Cc3ccc(F)cc3)C2)cccc1[N+](=O)[O-]	ZINC000038860172	571052017	/nfs/dbraw/zinc/05/20/17/571052017.db2.gz	IBMFNANIJWWWGR-INIZCTEOSA-N	0	3	371.412	3.893	40	5		FHBBHN
CN(C)CCOC(=O)Oc1c(Cl)cc(Cl)c(Cl)c1[N+](=O)[O-]	ZINC000001661146	571162495	/nfs/dbraw/zinc/16/24/95/571162495.db2.gz	OPOLPNFVORQKOU-UHFFFAOYSA-N	0	3	357.577	3.632	40	5		FHBBHN
CCN(CC)C[C@H](O)CNc1ccc(C)c2sc3ccccc3c(=O)c12	ZINC000004366902	570587525	/nfs/dbraw/zinc/58/75/25/570587525.db2.gz	SVAJGDDAQWJZFK-OAHLLOKOSA-N	0	3	370.518	3.838	40	5		FHBBHN
O=[N+]([O-])[C@H]1CN(Cc2ccccc2)C[C@@H]1c1c2cccnc2[nH]c1C1CC1	ZINC000057773955	221092810	/nfs/dbraw/zinc/09/28/10/221092810.db2.gz	SNBJECJCIORMBC-ROUUACIJSA-N	0	3	362.433	3.685	40	5		FHBBHN
Cc1ccc(C(=O)Nc2ccc(OC3CCN(C)CC3)cc2)cc1[N+](=O)[O-]	ZINC000216927296	571343704	/nfs/dbraw/zinc/34/37/04/571343704.db2.gz	IPFLNNIZZKQFNH-UHFFFAOYSA-N	0	3	369.421	3.629	40	5		FHBBHN
CCN(CC)CCn1c2ccccc2c(=O)c2c(OC)ccc(OC)c21	ZINC000005499410	571271090	/nfs/dbraw/zinc/27/10/90/571271090.db2.gz	IVUHEFXAWHNEER-UHFFFAOYSA-N	0	3	354.450	3.514	40	5		FHBBHN
COc1cc2ccc3c4cc(OC)c(OC)cc4c[n+](C)c3c2cc1[O-]	ZINC000001766259	570506695	/nfs/dbraw/zinc/50/66/95/570506695.db2.gz	IRDGPROXZSEVTI-UHFFFAOYSA-O	0	3	350.394	3.702	40	5		FHBBHN
O=[N+]([O-])c1ccc(NCCNCc2cccc(Br)c2)cc1	ZINC000008418215	263354339	/nfs/dbraw/zinc/35/43/39/263354339.db2.gz	IVOICPFZNFZJGK-UHFFFAOYSA-N	0	3	350.216	3.559	40	5		FHBBHN
Cc1cccc(CN2CCC(C(=O)Nc3cccc([N+](=O)[O-])c3)CC2)c1	ZINC000009063032	571302478	/nfs/dbraw/zinc/30/24/78/571302478.db2.gz	VDLAYVYBYOEEPV-UHFFFAOYSA-N	0	3	353.422	3.754	40	5		FHBBHN