smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C(=NNc1nnn[n-]1)c1ccc(CN=Nc2nnn[n-]2)cc1	ZINC000030761528	544417930	/nfs/dbraw/zinc/41/79/30/544417930.db2.gz	GBOVPZMAZCSYKZ-JTAXDKCCSA-N	-2	0	298.274	-0.395	50	30		CBEARL
O=C([O-])C(CC#CCC(C(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000002154793	351308027	/nfs/dbraw/zinc/30/80/27/351308027.db2.gz	QHIUYLCEVMTSBB-UHFFFAOYSA-N	-4	0	258.182	-0.659	50	30		CBEARL
COc1ccccc1Nc1nc([O-])c([N+](=O)[O-])c(=O)[n-]1	ZINC000005796352	170141187	/nfs/dbraw/zinc/14/11/87/170141187.db2.gz	PCZPGCXJPUYETB-UHFFFAOYSA-N	-2	0	278.224	-0.235	50	30		CBEARL
O=C1[N-]C(=O)C(=NNc2cc([N+](=O)[O-])ccc2[O-])C(=O)N1	ZINC000002135029	351307966	/nfs/dbraw/zinc/30/79/66/351307966.db2.gz	MOCCDYJPNJYYNS-UHFFFAOYSA-N	-2	0	293.195	-0.566	50	30	biogenic,in-vitro	CBEARL
Cc1ccc(C(=O)[O-])cc1NN=C1C(=O)[N-]C(=O)NC1=O	ZINC000002661621	351310720	/nfs/dbraw/zinc/31/07/20/351310720.db2.gz	IDVIEHWMUUFRIL-UHFFFAOYSA-N	-2	0	290.235	-0.173	50	30		CBEARL
O=c1nc2nc(NN=Cc3ccc(O)cc3)[n-]nc-2c(=O)[n-]1	ZINC000032623995	171740496	/nfs/dbraw/zinc/74/04/96/171740496.db2.gz	IBKRVZMRMWVJKF-ACAGNQJTSA-N	-2	0	299.250	-0.035	50	30		CBEARL
NC1=NC(=O)[N-]C(=O)C1=NNc1ccc(C(=O)[O-])cc1	ZINC000254746111	656123760	/nfs/dbraw/zinc/12/37/60/656123760.db2.gz	WLXNQVQSWJVEAO-UHFFFAOYSA-N	-2	0	275.224	-0.036	50	30		CBEARL
O=C([O-])C[C@H](NC=C1C(=O)CCCC1=O)C(=O)[O-]	ZINC000019639050	351350499	/nfs/dbraw/zinc/35/04/99/351350499.db2.gz	MVCZOJHWMPOIJG-ZETCQYMHSA-N	-2	0	255.226	-0.290	50	30		CBEARL
N#Cc1cc(NC(=O)C(=O)[O-])ccc1NC(=O)C(=O)[O-]	ZINC000071772795	351644222	/nfs/dbraw/zinc/64/42/22/351644222.db2.gz	FGUGBIDOXZHDLK-UHFFFAOYSA-N	-2	0	277.192	-0.396	50	30		CBEARL
O=c1nc2[n-]c(NN=Cc3ccco3)nnc-2c(=O)[n-]1	ZINC000006188214	170181597	/nfs/dbraw/zinc/18/15/97/170181597.db2.gz	VNFNYPYNAMUXGX-NYYWCZLTSA-N	-2	0	273.212	-0.560	50	30		CBEARL
O=c1nc2nc(NN=Cc3ccc(O)cc3)[n-]nc-2c(=O)[n-]1	ZINC000004028130	351316589	/nfs/dbraw/zinc/31/65/89/351316589.db2.gz	IBKRVZMRMWVJKF-WLRTZDKTSA-N	-2	0	299.250	-0.035	50	30		CBEARL
O=C([O-])C[C@@H](NC=C1C(=O)CCCC1=O)C(=O)[O-]	ZINC000019639046	351350543	/nfs/dbraw/zinc/35/05/43/351350543.db2.gz	MVCZOJHWMPOIJG-SSDOTTSWSA-N	-2	0	255.226	-0.290	50	30		CBEARL
N#Cc1ccc(NC(=O)C(=O)[O-])cc1NC(=O)C(=O)[O-]	ZINC000071772785	184575957	/nfs/dbraw/zinc/57/59/57/184575957.db2.gz	CSBVWSAEXAZWEL-UHFFFAOYSA-N	-2	0	277.192	-0.396	50	30		CBEARL
NC1=NC(=O)[N-]C(=O)C1=NNc1ccc(C(=O)[O-])cc1	ZINC000012601454	303360178	/nfs/dbraw/zinc/36/01/78/303360178.db2.gz	WLXNQVQSWJVEAO-FRKPEAEDSA-N	-2	0	275.224	-0.240	50	30		CBEARL
Cc1nnc(NN=C(CCC(=O)[O-])C(=O)[O-])[n-]c1=O	ZINC000003901920	351315545	/nfs/dbraw/zinc/31/55/45/351315545.db2.gz	VTDVKSDSOLZOAP-LFYBBSHMSA-N	-3	0	269.217	-0.809	50	30		CBEARL
CCOC(=O)NC(=O)C(=N[O-])C(=O)N=C([O-])OCC	ZINC000075260989	351666738	/nfs/dbraw/zinc/66/67/38/351666738.db2.gz	BOGOWEYPGUIAOZ-UHFFFAOYSA-N	-2	0	275.217	-0.638	50	30		CBEARL