smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCc1[n-]n(Cc2ccccc2C)c(=O)c1CCNC(=O)c1cc(F)cc(Cl)c1[O-]	ZINC000328598895	569318106	/nfs/dbraw/zinc/31/81/06/569318106.db2.gz	OTDBNFVZFLKTEO-INIZCTEOSA-N	-2	0	431.895	4.612	50	30		IJEARL
CCC(CC)N1C/C(=C\c2ccc(C(=O)[O-])cc2)C(=O)/C(=C\c2ccc(C(=O)[O-])cc2)C1	ZINC000058263986	521563030	/nfs/dbraw/zinc/56/30/30/521563030.db2.gz	DWLYMSCBAXNXNK-VOKWCDJLSA-N	-2	0	433.504	4.623	50	30		IJEARL
CN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)[O-])cc3)o2)S/C1=N/c1ccc(C(=O)[O-])cc1	ZINC000100215241	557248214	/nfs/dbraw/zinc/24/82/14/557248214.db2.gz	DQRXPUILNMMPHE-OBVMKBCJSA-N	-2	0	448.456	4.577	50	30		IJEARL
Cc1ccccc1-c1nc2cc(/N=C/c3cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c3[O-])ccc2o1	ZINC000003113257	569440388	/nfs/dbraw/zinc/44/03/88/569440388.db2.gz	BJJLELZFYNMMBV-LSHDLFTRSA-N	-2	0	434.364	4.781	50	30		IJEARL
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@H]2c2ccccc2F)cc1	ZINC000009086070	569500628	/nfs/dbraw/zinc/50/06/28/569500628.db2.gz	DVJKDWLCVKAOIF-NRFANRHFSA-N	-2	0	431.419	4.615	50	30		IJEARL
CN1C(=O)/C(=C/c2ccc(-c3ccccc3C(=O)[O-])o2)S/C1=N/c1ccc(C(=O)[O-])cc1	ZINC000100215613	557248174	/nfs/dbraw/zinc/24/81/74/557248174.db2.gz	PDKJWMQAZRNVGP-OBVMKBCJSA-N	-2	0	448.456	4.577	50	30		IJEARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccccc1[N-]S(=O)(=O)c1ccc(C)cc1	ZINC000252599456	569193527	/nfs/dbraw/zinc/19/35/27/569193527.db2.gz	DJMMGDORCQCOJO-UHFFFAOYSA-N	-2	0	446.532	4.746	50	30		IJEARL
CN1C(=O)/C(=C\c2ccc(-c3ccccc3C(=O)[O-])o2)SC1=Nc1ccc(C(=O)[O-])cc1	ZINC000252623978	569202648	/nfs/dbraw/zinc/20/26/48/569202648.db2.gz	PDKJWMQAZRNVGP-XMVHLTQBSA-N	-2	0	448.456	4.577	50	30		IJEARL
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@@H]2c2ccccc2F)cc1	ZINC000009086069	569500635	/nfs/dbraw/zinc/50/06/35/569500635.db2.gz	DVJKDWLCVKAOIF-OAQYLSRUSA-N	-2	0	431.419	4.615	50	30		IJEARL
Cc1ccc(S(=O)(=O)[N-]c2ccccc2N=Cc2c([O-])ccc3c(C)cc(=O)oc23)cc1	ZINC000252637314	569208207	/nfs/dbraw/zinc/20/82/07/569208207.db2.gz	XRTOHEDDVGDIHD-UHFFFAOYSA-N	-2	0	448.500	4.667	50	30		IJEARL
Cc1cccc2oc(-c3cc(/N=C/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])ccc3[O-])nc21	ZINC000003114301	556685980	/nfs/dbraw/zinc/68/59/80/556685980.db2.gz	AEXAWZITFBCJCE-LSHDLFTRSA-N	-2	0	434.364	4.781	50	30		IJEARL
Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1N=Nc1cccc(-c2cccc(C(=O)[O-])c2)c1O	ZINC000011679756	556346561	/nfs/dbraw/zinc/34/65/61/556346561.db2.gz	XDXWLKQMMKQXPV-QYQHSDTDSA-N	-2	0	442.475	4.565	50	30	fda	IJEARL
CN1C(=O)/C(=C/c2ccc(-c3ccccc3C(=O)[O-])o2)SC1=Nc1ccc(C(=O)[O-])cc1	ZINC000252623977	569202610	/nfs/dbraw/zinc/20/26/10/569202610.db2.gz	PDKJWMQAZRNVGP-JWIFITGBSA-N	-2	0	448.456	4.577	50	30		IJEARL
CN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)[O-])cc3)o2)SC1=Nc1ccc(C(=O)[O-])cc1	ZINC000252600401	569193426	/nfs/dbraw/zinc/19/34/26/569193426.db2.gz	DQRXPUILNMMPHE-JWIFITGBSA-N	-2	0	448.456	4.577	50	30		IJEARL
CCc1[n-]n(Cc2ccccc2C)c(=O)c1CCNC(=O)c1cc(F)cc(Cl)c1[O-]	ZINC000328598896	569318133	/nfs/dbraw/zinc/31/81/33/569318133.db2.gz	OTDBNFVZFLKTEO-MRXNPFEDSA-N	-2	0	431.895	4.612	50	30		IJEARL
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@@H]2c2cccc(F)c2)cc1	ZINC000009086009	569500646	/nfs/dbraw/zinc/50/06/46/569500646.db2.gz	XZHMILWBMKHBML-OAQYLSRUSA-N	-2	0	431.419	4.615	50	30		IJEARL
O=C([O-])c1ccc(/C=C/C(=O)c2cc(Br)cc(Br)c2[O-])cc1	ZINC000526059834	569140730	/nfs/dbraw/zinc/14/07/30/569140730.db2.gz	RQWFUBASIQAWBL-ZZXKWVIFSA-N	-2	0	426.060	4.512	50	30		IJEARL
Cc1ccc(S(=O)(=O)[N-]c2ccccc2/N=C/c2c([O-])ccc3c(C)cc(=O)oc23)cc1	ZINC000096581456	569401647	/nfs/dbraw/zinc/40/16/47/569401647.db2.gz	XRTOHEDDVGDIHD-AFUMVMLFSA-N	-2	0	448.500	4.667	50	30		IJEARL
CCc1ccc(-n2c(O)c(C=Nc3ccc(Br)cc3C)c(=O)[n-]c2=S)cc1	ZINC000101600456	557291280	/nfs/dbraw/zinc/29/12/80/557291280.db2.gz	YLTUDVWRGDFYLN-SSDVNMTOSA-N	-2	0	444.354	4.985	50	30		IJEARL
CN1C(=O)/C(=C\c2ccc(-c3ccc(C(=O)[O-])cc3)o2)SC1=Nc1ccc(C(=O)[O-])cc1	ZINC000252600402	569193392	/nfs/dbraw/zinc/19/33/92/569193392.db2.gz	DQRXPUILNMMPHE-XMVHLTQBSA-N	-2	0	448.456	4.577	50	30		IJEARL
Cc1ccccc1-c1nc2cc(N=Cc3cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c3[O-])ccc2o1	ZINC000252593094	569192757	/nfs/dbraw/zinc/19/27/57/569192757.db2.gz	BJJLELZFYNMMBV-UHFFFAOYSA-N	-2	0	434.364	4.781	50	30		IJEARL
Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1N=Nc1cccc(-c2cccc(C(=O)[O-])c2)c1O	ZINC000100015243	557237220	/nfs/dbraw/zinc/23/72/20/557237220.db2.gz	XDXWLKQMMKQXPV-HPNDGRJYSA-N	-2	0	442.475	4.565	50	30	in-man	IJEARL
CCc1ccc(-n2c(O)c(C=Nc3cccc(Br)c3)c(=O)[n-]c2=S)cc1	ZINC000101596757	557291363	/nfs/dbraw/zinc/29/13/63/557291363.db2.gz	XRTPDYONAZYECT-SRZZPIQSSA-N	-2	0	430.327	4.676	50	30		IJEARL
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(=O)[O-])c3)[C@H]2c2cccc(F)c2)cc1	ZINC000009086010	569500600	/nfs/dbraw/zinc/50/06/00/569500600.db2.gz	XZHMILWBMKHBML-NRFANRHFSA-N	-2	0	431.419	4.615	50	30		IJEARL