smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(Cc2nc3cc([N+](=O)[O-])ccc3n2C[C@@H]2CCC[N@H+]3CCCC[C@@H]23)cc1	ZINC000005544522	562944095	/nfs/dbraw/zinc/94/40/95/562944095.db2.gz	ZNPZRHFEKKYHGT-CVDCTZTESA-N	1	1	434.540	4.808	1	5		IJBFMO
Cc1cc(OCc2ccc3c(c2)c(=O)c2ccccc2cc3-c2nn[nH]n2)c2c([nH+]1)CCCC2	ZINC000013742167	563003389	/nfs/dbraw/zinc/00/33/89/563003389.db2.gz	UKLUCJLTIYRIDN-UHFFFAOYSA-N	1	1	449.514	4.695	1	5		IJBFMO
COc1cc2c(cc1OC)c1c(cc(OC)c(OC)c1OC)c1c2C[N@@H+](C(C)C)CC1	ZINC000095576281	563185963	/nfs/dbraw/zinc/18/59/63/563185963.db2.gz	SEDLOEBWIVVEHX-UHFFFAOYSA-N	1	1	425.525	4.803	1	5		IJBFMO
O=[N+]([O-])c1cccc(NC(=S)N2CCC[N@@H+](Cc3ccc(C(F)(F)F)cc3)CC2)c1	ZINC000045195397	563124482	/nfs/dbraw/zinc/12/44/82/563124482.db2.gz	NDTIPWZBUUMYNQ-UHFFFAOYSA-N	1	1	438.475	4.518	1	5		IJBFMO
C[NH+]1CCN(C(=O)CCC(=O)Nc2ccc3c(ccc4c5ccccc5ccc34)c2)CC1	ZINC000026732934	563036014	/nfs/dbraw/zinc/03/60/14/563036014.db2.gz	YSCAPUDMBZUFTM-UHFFFAOYSA-N	1	1	425.532	4.639	1	5		IJBFMO
COc1cc2c(cc1OC)[C@H](c1ccccc1[N+](=O)[O-])[N@H+](CCOc1ccccc1)CC2	ZINC000040891674	563109889	/nfs/dbraw/zinc/10/98/89/563109889.db2.gz	LHNJVWFGOZBFDI-VWLOTQADSA-N	1	1	434.492	4.639	1	5		IJBFMO
COc1cc2c(cc1OC)[C@H](c1ccccc1[N+](=O)[O-])[N@@H+](CCOc1ccccc1)CC2	ZINC000040891674	563109890	/nfs/dbraw/zinc/10/98/90/563109890.db2.gz	LHNJVWFGOZBFDI-VWLOTQADSA-N	1	1	434.492	4.639	1	5		IJBFMO
C[N@H+]1[C@@H]2CC[C@H]1[C@@H](C(=O)OCCc1ccc([N+](=O)[O-])cc1)[C@@H](c1ccc(Cl)cc1)C2	ZINC000056727911	563142677	/nfs/dbraw/zinc/14/26/77/563142677.db2.gz	NIAWVABUSUNUMW-CZYKHXBRSA-N	1	1	428.916	4.600	1	5		IJBFMO
COc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2CN2CC[N@H+](CC(C)C)C[C@H]2C1	ZINC000072112107	563163461	/nfs/dbraw/zinc/16/34/61/563163461.db2.gz	SVQQHBTYZIFDTH-GOSISDBHSA-N	1	1	434.580	4.717	1	5		IJBFMO
Nc1sc2c(c1C(=O)c1ccc(Cl)cc1)CC[N@H+](CCc1ccc([N+](=O)[O-])cc1)C2	ZINC000026145582	563028982	/nfs/dbraw/zinc/02/89/82/563028982.db2.gz	KFMLWKYJGFGILS-UHFFFAOYSA-N	1	1	441.940	4.724	1	5		IJBFMO
CCC[N@H+]1CCc2c3cc(OC)c(OC)c(OC)c3c3cc(OC)c(OC)cc3c2C1	ZINC000095574629	563185406	/nfs/dbraw/zinc/18/54/06/563185406.db2.gz	PAMFPKCXSWJIDM-UHFFFAOYSA-N	1	1	425.525	4.804	1	5		IJBFMO
COc1ccc(Cc2nc3cc([N+](=O)[O-])ccc3n2C[C@@H]2CCC[N@H+]3CCCC[C@H]23)cc1	ZINC000005544519	562944110	/nfs/dbraw/zinc/94/41/10/562944110.db2.gz	ZNPZRHFEKKYHGT-WMZHIEFXSA-N	1	1	434.540	4.808	1	5		IJBFMO
COc1cc2c(cc1OC)[C@@H](c1ccccc1[N+](=O)[O-])[N@H+](CCOc1ccccc1)CC2	ZINC000040891675	563109901	/nfs/dbraw/zinc/10/99/01/563109901.db2.gz	LHNJVWFGOZBFDI-RUZDIDTESA-N	1	1	434.492	4.639	1	5		IJBFMO
COc1cc2c(cc1OC)[C@@H](c1ccccc1[N+](=O)[O-])[N@@H+](CCOc1ccccc1)CC2	ZINC000040891675	563109902	/nfs/dbraw/zinc/10/99/02/563109902.db2.gz	LHNJVWFGOZBFDI-RUZDIDTESA-N	1	1	434.492	4.639	1	5		IJBFMO
COc1cc(NS(C)(=O)=O)ccc1Nc1c2[nH]c3ccccc3c2[nH+]c2ccccc21	ZINC000000597193	562918506	/nfs/dbraw/zinc/91/85/06/562918506.db2.gz	RBUYDQBTXGKOAC-UHFFFAOYSA-N	1	1	432.505	4.993	1	5		IJBFMO
CC(C)c1ccccc1Sc1ccc(/C=C/C(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-]	ZINC000013863812	563013466	/nfs/dbraw/zinc/01/34/66/563013466.db2.gz	HVZJOWMEYSKFNV-PKNBQFBNSA-N	1	1	425.554	4.657	1	5		IJBFMO
COc1cc([N+](=O)[O-])ccc1NC(=S)NCCCNc1cc[nH+]c2cc(Cl)ccc12	ZINC000040875258	563109375	/nfs/dbraw/zinc/10/93/75/563109375.db2.gz	IOGMBHHQNSIOEA-UHFFFAOYSA-N	1	1	445.932	4.594	1	5		IJBFMO
CNC(=O)Oc1cccc(C[N@@H+](C)CCCOc2ccc3c(c2)oc2ccccc2c3=O)c1	ZINC000013646410	562998721	/nfs/dbraw/zinc/99/87/21/562998721.db2.gz	DNSUFPJFKSCBRT-UHFFFAOYSA-N	1	1	446.503	4.565	1	5	in-vivo	IJBFMO
C[NH+]1CCN(C(=O)CCC(=O)Nc2cc3c4ccccc4ccc3c3ccccc23)CC1	ZINC000029308308	563077474	/nfs/dbraw/zinc/07/74/74/563077474.db2.gz	AUVXVDFHHKPHQH-UHFFFAOYSA-N	1	1	425.532	4.639	1	5		IJBFMO
CC[N@@H+](CCCCCN(C(C)=O)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1)Cc1ccccc1	ZINC000013738621	563002884	/nfs/dbraw/zinc/00/28/84/563002884.db2.gz	FNNJASPFRMWKET-SAPNQHFASA-N	1	1	437.540	4.676	1	5		IJBFMO