smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1COC([O-])=C1[C@@H](C1=C([O-])COC1=O)c1ccccc1N1CCN(c2ccccc2)CC1	ZINC000101370497	557278835	/nfs/dbraw/zinc/27/88/35/557278835.db2.gz	AKXPIVPSZFSKDJ-OAQYLSRUSA-N	-2	0	448.475	2.835	50	30		IFEARL
Cc1cc([N-]S(=O)(=O)c2ccc(N=Cc3c([O-])c4ccccc4oc3=O)cc2)no1	ZINC000102814963	557393447	/nfs/dbraw/zinc/39/34/47/557393447.db2.gz	ILYQJCRTQCTSOG-WJDWOHSUSA-N	-2	0	425.422	2.882	50	30		IFEARL
N#Cc1ccc(-n2c(O)c3[n-][n-]c(C(=O)C(c4ccccc4)c4ccccc4)c-3c2=O)cc1	ZINC000103544567	557438629	/nfs/dbraw/zinc/43/86/29/557438629.db2.gz	FQMOLCNZCLNJKB-GMAHTHKFSA-N	-2	0	434.455	2.777	50	30		IFEARL
O=C([O-])/C=C/C(=O)Nc1cccc(/C=C/C(=O)c2cccc(NC(=O)/C=C/C(=O)[O-])c2)c1	ZINC000009724319	556307453	/nfs/dbraw/zinc/30/74/53/556307453.db2.gz	IAUGFOAULXDJJS-BGSVYHRFSA-N	-2	0	434.404	2.741	50	30		IFEARL
O=C1C=C(c2c(=O)oc3ccccc3c2[O-])C(=O)C=C1c1c(=O)oc2ccccc2c1[O-]	ZINC000104161887	557452191	/nfs/dbraw/zinc/45/21/91/557452191.db2.gz	JLKVTNAEKGTFEI-UHFFFAOYSA-N	-2	0	428.352	2.929	50	30		IFEARL
COc1cc([N-]S(=O)(=O)c2ccc(N=Cc3cc([N+](=O)[O-])ccc3[O-])cc2)ncn1	ZINC000252613965	569197526	/nfs/dbraw/zinc/19/75/26/569197526.db2.gz	JFSPKHWQIHNHBK-UHFFFAOYSA-N	-2	0	429.414	2.650	50	30		IFEARL
N#Cc1ccc(-n2c(O)c3[n-][n-]c(C(=O)C(c4ccccc4)c4ccccc4)c-3c2=O)cc1	ZINC000009411194	569531522	/nfs/dbraw/zinc/53/15/22/569531522.db2.gz	FQMOLCNZCLNJKB-JTHBVZDNSA-N	-2	0	434.455	2.777	50	30		IFEARL
CCOC(=O)C1=C([O-])CSC1=Nc1ccc(N=C2SCC([O-])=C2C(=O)OCC)cc1	ZINC000001617377	555706050	/nfs/dbraw/zinc/70/60/50/555706050.db2.gz	BDRHPHNVAGHZLH-UHFFFAOYSA-N	-2	0	448.522	2.692	50	30		IFEARL
Cn1c(=O)c(-c2[n-][nH]c(=O)c2N=Nc2cc(Cl)ccc2Cl)c([O-])c2ccccc21	ZINC000100353790	557258708	/nfs/dbraw/zinc/25/87/08/557258708.db2.gz	VGJSDRKYVNYPLT-UHFFFAOYSA-N	-2	0	430.251	2.853	50	30		IFEARL
COC(=O)C[C@H](c1ccc(OCC(=O)[O-])c(OC)c1)C1=C([O-])c2ccccc2C(=O)C1=O	ZINC000217822664	569453720	/nfs/dbraw/zinc/45/37/20/569453720.db2.gz	NEKNUBHOAHVFSV-OAHLLOKOSA-N	-2	0	440.404	2.697	50	30		IFEARL
COc1ccc([N-]S(=O)(=O)c2ccc(/N=C/c3cc([N+](=O)[O-])ccc3[O-])cc2)nn1	ZINC000006115907	524690373	/nfs/dbraw/zinc/69/03/73/524690373.db2.gz	MZVOWBGRMOTNOU-YBFXNURJSA-N	-2	0	429.414	2.650	50	30		IFEARL
N#Cc1ccc(-n2c(O)c3[n-][n-]c(C(=O)C(c4ccccc4)c4ccccc4)c-3c2=O)cc1	ZINC000103544561	557438792	/nfs/dbraw/zinc/43/87/92/557438792.db2.gz	FQMOLCNZCLNJKB-FYYLOGMGSA-N	-2	0	434.455	2.777	50	30		IFEARL
O=[N+]([O-])c1ccc([O-])c(C=NC(=S)N=NC([S-])=NCc2cc([N+](=O)[O-])ccc2[O-])c1	ZINC000016385630	556604345	/nfs/dbraw/zinc/60/43/45/556604345.db2.gz	PASXZUGIGKYRRC-ZEELXFFVSA-N	-3	0	448.442	2.528	50	30		IFEARL
N#Cc1ccc(-n2c(O)c3[n-][n-]c(C(=O)C(c4ccccc4)c4ccccc4)c-3c2=O)cc1	ZINC000100673359	556642803	/nfs/dbraw/zinc/64/28/03/556642803.db2.gz	FQMOLCNZCLNJKB-GGAORHGYSA-N	-2	0	434.455	2.777	50	30	aggregator	IFEARL
O=C1COC([O-])=C1[C@H](C1=C([O-])COC1=O)c1ccccc1N1CCN(c2ccccc2)CC1	ZINC000101370496	557278780	/nfs/dbraw/zinc/27/87/80/557278780.db2.gz	AKXPIVPSZFSKDJ-NRFANRHFSA-N	-2	0	448.475	2.835	50	30		IFEARL
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COP(=O)([O-])[O-]	ZINC000004082559	569458717	/nfs/dbraw/zinc/45/87/17/569458717.db2.gz	NVDJORDAHOURAX-OBQKJFGGSA-N	-2	0	426.446	2.928	50	30		IFEARL
O=C([O-])C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(=O)[O-]	ZINC000095676627	527550757	/nfs/dbraw/zinc/55/07/57/527550757.db2.gz	QPFPCCRSQCFOIH-UHFFFAOYSA-N	-2	0	438.073	2.762	50	30		IFEARL
COC(=O)C[C@@H](c1ccc(OCC(=O)[O-])c(OC)c1)C1=C([O-])c2ccccc2C(=O)C1=O	ZINC000217822736	569453711	/nfs/dbraw/zinc/45/37/11/569453711.db2.gz	NEKNUBHOAHVFSV-HNNXBMFYSA-N	-2	0	440.404	2.697	50	30		IFEARL
C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1cc(/C=C/C(=O)[O-])cc(OC)c1OC	ZINC000013262218	518944054	/nfs/dbraw/zinc/94/40/54/518944054.db2.gz	BFGTXTCYTZBSQS-MDZDMXLPSA-N	-2	0	446.481	2.518	50	30		IFEARL
C=CCN1C(=O)[N-]C(=O)/C(=C/c2ccc(OCc3ccc(C(=O)[O-])cc3)c(OC)c2)C1=O	ZINC000098086453	557123061	/nfs/dbraw/zinc/12/30/61/557123061.db2.gz	VNBPFUWDCRPYCP-BOPFTXTBSA-N	-2	0	436.420	2.620	50	30		IFEARL