smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000001727586	553984938	/nfs/dbraw/zinc/98/49/38/553984938.db2.gz	BZCNWOSOHAOTMX-HNNXBMFYSA-N	-2	0	480.485	0.825	40	30		JCEBRL
COC(=O)/C(=N/[O-])[C@@H](C(=O)OC)C(=O)C(=O)Nc1c(Cl)cc(C)cc1S(=O)(=O)[O-]	ZINC000005810019	554494447	/nfs/dbraw/zinc/49/44/47/554494447.db2.gz	KMFZEIBLKQAYCS-CLBHNAFJSA-N	-2	0	450.809	0.195	40	30		JCEBRL
COC(=O)/C(=N/[O-])[C@H](C(=O)OC)C(=O)C(=O)Nc1c(Cl)cc(C)cc1S(=O)(=O)[O-]	ZINC000005810021	554494463	/nfs/dbraw/zinc/49/44/63/554494463.db2.gz	KMFZEIBLKQAYCS-QBFYAJDLSA-N	-2	0	450.809	0.195	40	30		JCEBRL
N=C(NN=Cc1ccccc1S(=O)(=O)[O-])C(=N)NN=Cc1ccccc1S(=O)(=O)[O-]	ZINC000008616773	526825420	/nfs/dbraw/zinc/82/54/20/526825420.db2.gz	SBGISQMXXJZQDG-KFSYKRRRSA-N	-2	0	452.474	0.682	40	30		JCEBRL
C=CCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000008628650	518794876	/nfs/dbraw/zinc/79/48/76/518794876.db2.gz	BZCNWOSOHAOTMX-OAHLLOKOSA-N	-2	0	480.485	0.825	40	30		JCEBRL
C#CC[C@H](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000011616926	555791917	/nfs/dbraw/zinc/79/19/17/555791917.db2.gz	OGSBUKJUDHAQEA-GDBMZVCRSA-N	-2	0	477.481	0.982	40	30		JCEBRL
C#CC[C@@H](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000011616927	555791912	/nfs/dbraw/zinc/79/19/12/555791912.db2.gz	OGSBUKJUDHAQEA-GOEBONIOSA-N	-2	0	477.481	0.982	40	30		JCEBRL
O=C([O-])CCC(N=Nc1cc(N=NC(CCC(=O)[O-])C(=O)[O-])c([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)[O-]	ZINC000016383097	527567199	/nfs/dbraw/zinc/56/71/99/527567199.db2.gz	YLAJWADJOSKHQO-ZZDPWUPLSA-N	-4	0	484.334	0.938	40	30		JCEBRL
COC(=O)/C(=N\[O-])[C@@H](C(=O)OC)C(=O)C(=O)Nc1c(Cl)cc(C)cc1S(=O)(=O)[O-]	ZINC000016957752	556188931	/nfs/dbraw/zinc/18/89/31/556188931.db2.gz	KMFZEIBLKQAYCS-MIXBIVSBSA-N	-2	0	450.809	0.195	40	30		JCEBRL
COC(=O)/C(=N\[O-])[C@H](C(=O)OC)C(=O)C(=O)Nc1c(Cl)cc(C)cc1S(=O)(=O)[O-]	ZINC000017211554	556241823	/nfs/dbraw/zinc/24/18/23/556241823.db2.gz	KMFZEIBLKQAYCS-XDFUXBNQSA-N	-2	0	450.809	0.195	40	30		JCEBRL
O=S(=O)([O-])c1cc([O-])c(/N=N\C2S(=O)(=O)OCCOS2(=O)=O)c2ccccc21	ZINC000073408586	569704490	/nfs/dbraw/zinc/70/44/90/569704490.db2.gz	SFGXHBZZOUUGLQ-PFONDFGASA-N	-2	0	452.444	0.866	40	30		JCEBRL
O=S(=O)([O-])c1cc([O-])c(/N=N/C2S(=O)(=O)OCCOS2(=O)=O)c2ccccc21	ZINC000104317028	1070323047	/nfs/dbraw/zinc/32/30/47/1070323047.db2.gz	SFGXHBZZOUUGLQ-CCEZHUSRSA-N	-2	0	452.444	0.866	40	30		JCEBRL
N=C(N/N=C\c1ccc(O)c(S(=O)(=O)[O-])c1)C(=N)N/N=C\c1ccc(O)c(S(=O)(=O)[O-])c1	ZINC000104369789	569845363	/nfs/dbraw/zinc/84/53/63/569845363.db2.gz	MINBCDKYDQCJNX-DWVBSFERSA-N	-2	0	484.472	0.093	40	30		JCEBRL
N=C(N/N=C/c1ccc(O)c(S(=O)(=O)[O-])c1)C(=N)N/N=C\c1ccc(O)c(S(=O)(=O)[O-])c1	ZINC000104369795	569845387	/nfs/dbraw/zinc/84/53/87/569845387.db2.gz	MINBCDKYDQCJNX-NORIJPHCSA-N	-2	0	484.472	0.093	40	30		JCEBRL
N=C(N/N=C\c1ccccc1S(=O)(=O)[O-])C(=N)N/N=C\c1ccccc1S(=O)(=O)[O-]	ZINC000104369804	569845350	/nfs/dbraw/zinc/84/53/50/569845350.db2.gz	SBGISQMXXJZQDG-QJUDHZBZSA-N	-2	0	452.474	0.682	40	30		JCEBRL
CN(C)c1ccc(O)c2c1C[C@@H]1C[C@@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000104691374	569846115	/nfs/dbraw/zinc/84/61/15/569846115.db2.gz	CUJCFMVUUMIFDR-PQUFTOPASA-N	-2	0	457.483	0.030	40	30		JCEBRL
CN(C)c1ccc(O)c2c1C[C@@H]1C[C@@H]3[C@@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000255967965	570106547	/nfs/dbraw/zinc/10/65/47/570106547.db2.gz	CUJCFMVUUMIFDR-IZDGXVOGSA-N	-2	0	457.483	0.030	40	30		JCEBRL