smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CC[NH+](CCO)CC2)SC1=S	ZINC000008858042	554754822	/nfs/dbraw/zinc/75/48/22/554754822.db2.gz	BAZHTIUQCNJLLY-LGMDPLHJSA-N	1	1	489.623	0.965	50	10		JCCAMO
COc1ccc(N2CC[NH+](CCNC(=O)c3nn(-c4ccc(C)cc4)c(=O)n(C)c3=O)CC2)cc1	ZINC000015786453	556005897	/nfs/dbraw/zinc/00/58/97/556005897.db2.gz	PXKVFKNNOXPUFY-UHFFFAOYSA-N	1	1	478.553	0.800	50	10		JCCAMO
COCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CC[NH+](CCO)CC2)SC1=S	ZINC000019929185	555545900	/nfs/dbraw/zinc/54/59/00/555545900.db2.gz	ZZRIJBDDUQUOOX-VKAVYKQESA-N	1	1	489.623	0.965	50	10		JCCAMO
COCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](CCO)CC2)SC1=S	ZINC000020842141	195230030	/nfs/dbraw/zinc/23/00/30/195230030.db2.gz	MAZGSJHGXNWINK-PEZBUJJGSA-N	1	1	475.596	0.656	50	10		JCCAMO
COCCN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CC[NH+](CCO)CC2)SC1=S	ZINC000026687061	556259102	/nfs/dbraw/zinc/25/91/02/556259102.db2.gz	MAZGSJHGXNWINK-JQIJEIRASA-N	1	1	475.596	0.656	50	10		JCCAMO
COc1ccc(N2CC[NH+](CCNC(=O)C3CCN(c4cc(=O)n(C)c(=O)n4C)CC3)CC2)cc1	ZINC000033124309	524423019	/nfs/dbraw/zinc/42/30/19/524423019.db2.gz	RQMAXILSHMIDBI-UHFFFAOYSA-N	1	1	484.601	0.247	50	10		JCCAMO
CCn1c(N2CCC(C(=O)NCC[NH+]3CCN(c4ccc(OC)cc4)CC3)CC2)cc(=O)n(C)c1=O	ZINC000033124483	523209986	/nfs/dbraw/zinc/20/99/86/523209986.db2.gz	IZFQYCSYZGLCNU-UHFFFAOYSA-N	1	1	498.628	0.730	50	10		JCCAMO
COCCN1C(=O)/C(=C\c2c(=O)n3cc(C)ccc3nc2N2CC[NH+](CCO)CC2)SC1=S	ZINC000033898197	1068825885	/nfs/dbraw/zinc/82/58/85/1068825885.db2.gz	BAZHTIUQCNJLLY-GHRIWEEISA-N	1	1	489.623	0.965	50	10		JCCAMO
COCCN1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2CC[NH+](CCO)CC2)SC1=S	ZINC000033935917	569638244	/nfs/dbraw/zinc/63/82/44/569638244.db2.gz	ZZRIJBDDUQUOOX-SAPNQHFASA-N	1	1	489.623	0.965	50	10		JCCAMO
COCCn1c(=O)[nH]c2cc(C(=O)NCC[NH+]3CCN(c4ccc(OC)cc4)CC3)ccc2c1=O	ZINC000059889551	563209375	/nfs/dbraw/zinc/20/93/75/563209375.db2.gz	CWFNMDSZRBSJPP-UHFFFAOYSA-N	1	1	481.553	0.897	50	10		JCCAMO
COc1ccc(N2CC[NH+](CCNC(=O)c3nn(-c4ccc(F)cc4)c(=O)n(C)c3=O)CC2)cc1	ZINC000064966983	524425176	/nfs/dbraw/zinc/42/51/76/524425176.db2.gz	HGEODCWVWLQANA-UHFFFAOYSA-N	1	1	482.516	0.631	50	10		JCCAMO
COc1ccc(N2CC[NH+](CCNC(=O)[C@H]3CCCN(c4cc(=O)n(C)c(=O)n4C)C3)CC2)cc1	ZINC000065024113	569650020	/nfs/dbraw/zinc/65/00/20/569650020.db2.gz	SXWVMRSWNHROBE-IBGZPJMESA-N	1	1	484.601	0.247	50	10		JCCAMO
COc1ccc(N2CC[NH+](CCNC(=O)[C@@H]3CCCN(c4cc(=O)n(C)c(=O)n4C)C3)CC2)cc1	ZINC000065024114	569649981	/nfs/dbraw/zinc/64/99/81/569649981.db2.gz	SXWVMRSWNHROBE-LJQANCHMSA-N	1	1	484.601	0.247	50	10		JCCAMO
COc1c(O)c(C[N@H+]2CC[C@H](c3ccccc3)C2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O	ZINC000079193971	569707303	/nfs/dbraw/zinc/70/73/03/569707303.db2.gz	ZVISHGGRQSHCBS-FOMMOHAESA-N	1	1	487.505	0.789	50	10	biogenic	JCCAMO
COc1c(O)c(C[N@H+]2CC[C@@H](c3ccccc3)C2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O	ZINC000079193975	569707289	/nfs/dbraw/zinc/70/72/89/569707289.db2.gz	ZVISHGGRQSHCBS-LZKCXYJBSA-N	1	1	487.505	0.789	50	10	biogenic	JCCAMO
COc1c(O)c(C[N@H+]2CC[C@H](c3ccccc3)C2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OC2=O	ZINC000170622022	569873245	/nfs/dbraw/zinc/87/32/45/569873245.db2.gz	ZVISHGGRQSHCBS-LDXCKNNPSA-N	1	1	487.505	0.789	50	10		JCCAMO
COc1c(O)c(C[N@H+]2CC[C@H](c3ccccc3)C2)c2c(c1O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O	ZINC000223880321	569926090	/nfs/dbraw/zinc/92/60/90/569926090.db2.gz	ZVISHGGRQSHCBS-UELOJPDTSA-N	1	1	487.505	0.789	50	10		JCCAMO
COc1c(O)c(C[N@H+]2CC[C@H](c3ccccc3)C2)c2c(c1O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OC2=O	ZINC000223880380	569926104	/nfs/dbraw/zinc/92/61/04/569926104.db2.gz	ZVISHGGRQSHCBS-GIGPFMAYSA-N	1	1	487.505	0.789	50	10		JCCAMO
CC1(C)OCC([N+](=O)[O-])([N+](=O)[N-]c2nonc2N[N+](=O)C2([N+](=O)[O-])COC(C)(C)OC2)CO1	ZINC000225422899	569996159	/nfs/dbraw/zinc/99/61/59/569996159.db2.gz	KUKRQUGMVLIPDP-UHFFFAOYSA-N	1	1	478.375	0.552	50	10		JCCAMO
CN1C(=O)C(=CNc2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@H]2C[N@H+](C)CCN32)C(=O)N(C)C1=O	ZINC000245325178	570064013	/nfs/dbraw/zinc/06/40/13/570064013.db2.gz	CTVHNTQXJHVYLU-MRXNPFEDSA-N	1	1	495.496	0.106	50	10		JCCAMO
CN1C(=O)NC(=O)C(=Cc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2C[N@H+](C)CCN32)C1=O	ZINC000245327772	570065461	/nfs/dbraw/zinc/06/54/61/570065461.db2.gz	QVXGRVDKXSNWIX-XBNGYDHASA-N	1	1	494.508	0.332	50	10		JCCAMO
CN1C(=O)NC(=O)C(=Cc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2C[N@@H+](C)CCN32)C1=O	ZINC000245327772	570065460	/nfs/dbraw/zinc/06/54/60/570065460.db2.gz	QVXGRVDKXSNWIX-XBNGYDHASA-N	1	1	494.508	0.332	50	10		JCCAMO