smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccccc1/C=C1/SC(=S)N([C@H](C)C(=O)N[C@@H]2C=CS(=O)(=O)C2)C1=O	ZINC000015837112	524322051	/nfs/dbraw/zinc/32/20/51/524322051.db2.gz	BWAMXUZHCREIIZ-RLYUOEPHSA-N	0	0	438.552	1.712	10	10		IDCERN
O=C([O-])[C@]1(CC2=NC=NC2)[NH2+][C@H](c2ccccc2O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21	ZINC000103548503	557316206	/nfs/dbraw/zinc/31/62/06/557316206.db2.gz	GEBRGSCQNSWEPL-PWSZPPJVSA-N	0	0	446.463	1.534	10	10		IDCERN
O=C([O-])[C@@]1(CC2=NC=NC2)[NH2+][C@@H](c2ccccc2O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21	ZINC000247367426	557136857	/nfs/dbraw/zinc/13/68/57/557136857.db2.gz	GEBRGSCQNSWEPL-VKDGWMQASA-N	0	0	446.463	1.534	10	10		IDCERN
CC[C@@]1(O)C[C@H](O)c2c(O)c3c(c(O)c2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O	ZINC000003850731	557139625	/nfs/dbraw/zinc/13/96/25/557139625.db2.gz	PYFOXRACBORDCT-GOSXWKPOSA-N	0	0	428.393	1.414	10	10	in-vitro	IDCERN
O=C([O-])[C@]1(CC2=NC=NC2)[NH2+][C@@H](c2ccccc2O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21	ZINC000247367417	557136804	/nfs/dbraw/zinc/13/68/04/557136804.db2.gz	GEBRGSCQNSWEPL-CMCWBKRRSA-N	0	0	446.463	1.534	10	10		IDCERN
[N-]=[N+]=NCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21	ZINC000096034847	557163479	/nfs/dbraw/zinc/16/34/79/557163479.db2.gz	ZWFOOMQCYIGZBE-VYDXJSESSA-N	0	0	444.558	1.189	10	10		IDCERN
COc1ccc(N2CCN(S(=O)(=O)c3c(C)noc3/C=C/N3CCOCC3)CC2)cc1	ZINC000049548432	557112314	/nfs/dbraw/zinc/11/23/14/557112314.db2.gz	VJRAACFONWWGEH-BQYQJAHWSA-N	0	0	448.545	1.805	10	10		IDCERN
COc1ccccc1/C=C1/SC(=S)N([C@H](C)C(=O)N[C@H]2C=CS(=O)(=O)C2)C1=O	ZINC000015837106	563018080	/nfs/dbraw/zinc/01/80/80/563018080.db2.gz	BWAMXUZHCREIIZ-JXIANXGOSA-N	0	0	438.552	1.712	10	10		IDCERN
[N-]=[N+]=NCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]21	ZINC000096034849	557163301	/nfs/dbraw/zinc/16/33/01/557163301.db2.gz	ZWFOOMQCYIGZBE-YQQAZPJKSA-N	0	0	444.558	1.189	10	10		IDCERN
[N-]=[N+]=NCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21	ZINC000096034848	557163527	/nfs/dbraw/zinc/16/35/27/557163527.db2.gz	ZWFOOMQCYIGZBE-HLLBOEOZSA-N	0	0	444.558	1.189	10	10		IDCERN
O=C([O-])[C@]1(CC2=NC=NC2)[NH2+][C@@H](c2ccccc2O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21	ZINC000103548495	557316144	/nfs/dbraw/zinc/31/61/44/557316144.db2.gz	GEBRGSCQNSWEPL-AZXNSQLWSA-N	0	0	446.463	1.534	10	10		IDCERN
O=C([O-])[C@]1(CC2=NC=NC2)[NH2+][C@@H](c2ccccc2O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21	ZINC000103548498	557316111	/nfs/dbraw/zinc/31/61/11/557316111.db2.gz	GEBRGSCQNSWEPL-KCOOYEKVSA-N	0	0	446.463	1.534	10	10		IDCERN
O=C([O-])[C@]1(CC2=NC=NC2)[NH2+][C@H](c2ccccc2O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21	ZINC000103548507	557316257	/nfs/dbraw/zinc/31/62/57/557316257.db2.gz	GEBRGSCQNSWEPL-ZBNTXBBCSA-N	0	0	446.463	1.534	10	10		IDCERN
O=C([O-])[C@@]1(CC2=NC=NC2)[NH2+][C@@H](c2ccccc2O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21	ZINC000247367435	557136843	/nfs/dbraw/zinc/13/68/43/557136843.db2.gz	GEBRGSCQNSWEPL-XHOYROJHSA-N	0	0	446.463	1.534	10	10		IDCERN
CCN1C(=O)/C(=C\c2c(NCCOCCO)nc3c(C)cccn3c2=O)SC1=S	ZINC000033361866	521515548	/nfs/dbraw/zinc/51/55/48/521515548.db2.gz	BDHNWXBDPPWPHI-SDNWHVSQSA-N	0	0	434.543	1.645	10	10		IDCERN
CC[C@@](O)(C(=O)[O-])c1cc2n(c(=O)c1CO)Cc1cc3c(ccc(O)c3C[NH+](C)C)nc1-2	ZINC000022067027	523690056	/nfs/dbraw/zinc/69/00/56/523690056.db2.gz	DPQJTQJZJNYUEC-QHCPKHFHSA-N	0	0	439.468	1.367	10	10	in-vitro	IDCERN
CC[C@]1(O)C[C@H](O)c2c(O)c3c(c(O)c2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O	ZINC000034173159	563085753	/nfs/dbraw/zinc/08/57/53/563085753.db2.gz	PYFOXRACBORDCT-IBEUMLEUSA-N	0	0	428.393	1.414	10	10		IDCERN
CN(C)c1ccc(CNC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc1	ZINC000009608537	569552146	/nfs/dbraw/zinc/55/21/46/569552146.db2.gz	BTPMANPOQMDPBW-UHFFFAOYSA-N	0	0	430.530	1.574	10	10		IDCERN