smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc(-c2ccc(C=C3C(=O)[N-]C(=O)N(c4ccccc4F)C3=O)o2)cc1C(=O)[O-]	ZINC000059105249	569458975	/nfs/dbraw/zinc/45/89/75/569458975.db2.gz	FKAKXBHRGMNFJR-LFIBNONCSA-N	-2	0	434.379	4.599	50	10		IJCARL
O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc(/C=C3/SC(=O)N(Cc4ccccc4)C3=O)o2)c1	ZINC000015008947	556482638	/nfs/dbraw/zinc/48/26/38/556482638.db2.gz	LZMAYYUNXXESFA-YBFXNURJSA-N	-2	0	449.440	4.580	50	10		IJCARL
Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccccc4C(=O)[O-])o3)C2=O)c1	ZINC000008768605	132293699	/nfs/dbraw/zinc/29/36/99/132293699.db2.gz	GKYUOSALODTUOW-XDHOZWIPSA-N	-2	0	430.416	4.768	50	10		IJCARL
CN(C)c1ccc([C@H]2CC(c3ccccc3)=NN2c2cc(C(=O)[O-])cc(C(=O)[O-])c2)cc1	ZINC000004558652	556001129	/nfs/dbraw/zinc/00/11/29/556001129.db2.gz	QCHJVNPRNSILCD-HSZRJFAPSA-N	-2	0	429.476	4.505	50	10		IJCARL
Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc(C)c(C(=O)[O-])c4)o3)C2=O)cc1	ZINC000017145782	569174588	/nfs/dbraw/zinc/17/45/88/569174588.db2.gz	ZLOKXVIDHXNMJU-XDHOZWIPSA-N	-2	0	430.416	4.768	50	10		IJCARL
O=S(=O)([N-]c1nccs1)c1ccc(NCc2cc(Cl)cc(Cl)c2[O-])cc1	ZINC000000793993	555557700	/nfs/dbraw/zinc/55/77/00/555557700.db2.gz	ZERAQHWOQSYHGE-UHFFFAOYSA-N	-2	0	430.338	4.568	50	10		IJCARL
Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4cccc(C(=O)[O-])c4)o3)C2=O)c1	ZINC000008914922	132297956	/nfs/dbraw/zinc/29/79/56/132297956.db2.gz	HAZBRBLEPNPFPL-UNOMPAQXSA-N	-2	0	430.416	4.768	50	10		IJCARL
Cc1cc(C)cc(N2C(=O)C(=Cc3ccc(-c4ccc(C(=O)[O-])cc4)o3)C(=O)[N-]C2=S)c1	ZINC000016193515	556589274	/nfs/dbraw/zinc/58/92/74/556589274.db2.gz	QACCIOUTGAIGRZ-XDHOZWIPSA-N	-2	0	446.484	4.933	50	10		IJCARL
CC(C)(C)c1ccc(/C=C2/SC(=S)N(c3cc(C(=O)[O-])cc(C(=O)[O-])c3)C2=O)cc1	ZINC000035080283	519011437	/nfs/dbraw/zinc/01/14/37/519011437.db2.gz	CYKGJFSILYVMNQ-CAOOACKPSA-N	-2	0	441.530	4.786	50	10		IJCARL
Cc1ccc(N2C(=O)C(=Cc3ccc(-c4ccccc4C(=O)[O-])o3)C(=O)[N-]C2=S)cc1	ZINC000017044378	556654054	/nfs/dbraw/zinc/65/40/54/556654054.db2.gz	XDDKTWMJPWXZER-PDGQHHTCSA-N	-2	0	432.457	4.625	50	10		IJCARL
O=C([O-])c1cc(-c2ccc(C=C3C(=O)[N-]C(=O)N(c4ccccc4)C3=O)o2)ccc1Cl	ZINC000018193766	557247312	/nfs/dbraw/zinc/24/73/12/557247312.db2.gz	FHAGMIYIEXIYSY-LFIBNONCSA-N	-2	0	436.807	4.805	50	10		IJCARL
O=C([O-])c1ccc(-c2c3oc4c(ccc(O)c4[O-])c3nc3c2c(=O)[nH]n3C2CCCC2)cc1	ZINC000085879260	568838958	/nfs/dbraw/zinc/83/89/58/568838958.db2.gz	GVRHOFRTNWSTRP-UHFFFAOYSA-N	-2	0	445.431	4.516	50	10	biogenic	IJCARL
Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4cc(C(=O)[O-])ccc4C)o3)C2=O)cc1	ZINC000015745861	556547902	/nfs/dbraw/zinc/54/79/02/556547902.db2.gz	VKLQENKPIXWDGP-XDHOZWIPSA-N	-2	0	430.416	4.768	50	10		IJCARL
CC[C@H](C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)c([O-])c(Cl)c3)C2=O)cc1	ZINC000012285192	522036544	/nfs/dbraw/zinc/03/65/44/522036544.db2.gz	QJVJQIMFLLKVTC-LWHXSLQUSA-N	-2	0	433.291	4.879	50	10		IJCARL
O=C([O-])c1cc(C(=O)[O-])cc(N2C(=O)/C(=C\c3cccc4ccccc34)SC2=S)c1	ZINC000002679713	555798045	/nfs/dbraw/zinc/79/80/45/555798045.db2.gz	MZIQXISSOSEOMZ-WOJGMQOQSA-N	-2	0	435.482	4.642	50	10		IJCARL
Cc1cc(C(=O)[O-])ccc1-c1ccc(C=C2C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)o1	ZINC000016182832	557470499	/nfs/dbraw/zinc/47/04/99/557470499.db2.gz	NFWQSKBWNQUKIA-LFIBNONCSA-N	-2	0	434.379	4.599	50	10		IJCARL
Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4cc(C(=O)[O-])ccc4C)o3)C2=O)cc1	ZINC000016995504	569169982	/nfs/dbraw/zinc/16/99/82/569169982.db2.gz	VKLQENKPIXWDGP-UNOMPAQXSA-N	-2	0	430.416	4.768	50	10		IJCARL
O=C([O-])c1cccc(-c2ccc(C=C3C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)o2)c1	ZINC000013893279	132355215	/nfs/dbraw/zinc/35/52/15/132355215.db2.gz	SBYZFWUWMLXMCF-GZTJUZNOSA-N	-2	0	436.807	4.805	50	10		IJCARL
Cc1cc(C(=O)[O-])ccc1-c1ccc(C=C2C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)o1	ZINC000013940425	132355427	/nfs/dbraw/zinc/35/54/27/132355427.db2.gz	NFWQSKBWNQUKIA-WJDWOHSUSA-N	-2	0	434.379	4.599	50	10		IJCARL
CC(C)c1ccc(S(=O)(=O)[N-]c2cc(Sc3nc[nH]n3)c([O-])c3ccccc23)cc1	ZINC000002685397	555798812	/nfs/dbraw/zinc/79/88/12/555798812.db2.gz	MFEOAVQPFYZKIH-UHFFFAOYSA-N	-2	0	440.550	4.739	50	10		IJCARL
O=C([O-])C1=Cc2ccccc2C(=NNc2c(O)cc(S(=O)(=O)[O-])c3ccccc32)C1=O	ZINC000003861030	555949266	/nfs/dbraw/zinc/94/92/66/555949266.db2.gz	MVQBFZXBLLMXGS-GHVJWSGMSA-N	-2	0	438.417	4.765	50	10		IJCARL
O=C([O-])CCCC1=NN(c2ccc(C(=O)[O-])cc2)C(=O)/C1=C\c1ccc(-c2ccccc2)o1	ZINC000585151863	557112299	/nfs/dbraw/zinc/11/22/99/557112299.db2.gz	UIIJASIGXUOSED-HKWRFOASSA-N	-2	0	444.443	4.686	50	10		IJCARL
O=C([O-])C1=Cc2ccccc2C(=NNc2c(O)cc(S(=O)(=O)[O-])c3ccccc32)C1=O	ZINC000252438254	568638986	/nfs/dbraw/zinc/63/89/86/568638986.db2.gz	MVQBFZXBLLMXGS-UHFFFAOYSA-N	-2	0	438.417	4.765	50	10		IJCARL
CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc(C(=O)[O-])cc4)o3)C2=O)cc1	ZINC000013685522	132353487	/nfs/dbraw/zinc/35/34/87/132353487.db2.gz	JMVLAYXITOQORQ-UYRXBGFRSA-N	-2	0	430.416	4.714	50	10		IJCARL
CC[C@@H](C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)c([O-])c(Cl)c3)C2=O)cc1	ZINC000012285191	522426274	/nfs/dbraw/zinc/42/62/74/522426274.db2.gz	QJVJQIMFLLKVTC-SHLUWWQESA-N	-2	0	433.291	4.879	50	10		IJCARL
Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccccc4C(=O)[O-])o3)C2=O)cc1C	ZINC000096562516	569401185	/nfs/dbraw/zinc/40/11/85/569401185.db2.gz	PNSLVYZQBRGPIT-XDHOZWIPSA-N	-2	0	430.416	4.768	50	10		IJCARL
CN(C)c1ccc([C@@H]2CC(c3ccccc3)=NN2c2cc(C(=O)[O-])cc(C(=O)[O-])c2)cc1	ZINC000004558651	556001089	/nfs/dbraw/zinc/00/10/89/556001089.db2.gz	QCHJVNPRNSILCD-QHCPKHFHSA-N	-2	0	429.476	4.505	50	10		IJCARL
Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc(C(=O)[O-])cc4C)o3)C2=O)cc1	ZINC000013943908	556341096	/nfs/dbraw/zinc/34/10/96/556341096.db2.gz	QROWPEYGIUVPOC-XDHOZWIPSA-N	-2	0	430.416	4.768	50	10		IJCARL
CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4cccc(C(=O)[O-])c4)o3)C2=O)cc1	ZINC000020171736	556994803	/nfs/dbraw/zinc/99/48/03/556994803.db2.gz	ZAOPLYDDMFMYON-UYRXBGFRSA-N	-2	0	430.416	4.714	50	10		IJCARL
Cc1[n-]n(-c2cc(Cl)c(S(=O)(=O)[O-])cc2Cl)c(=O)c1N=Nc1ccccc1	ZINC000101147767	557283583	/nfs/dbraw/zinc/28/35/83/557283583.db2.gz	YMXFMCLSMMNPAB-VXPUYCOJSA-N	-2	0	427.269	4.855	50	10		IJCARL
CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccccc4C(=O)[O-])o3)C2=O)cc1	ZINC000033343659	557122273	/nfs/dbraw/zinc/12/22/73/557122273.db2.gz	BJNJUMDPLDXLBZ-UYRXBGFRSA-N	-2	0	446.415	4.550	50	10		IJCARL
CC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1=CNc1ccc(O)c(C(=O)[O-])c1	ZINC000100148730	557335433	/nfs/dbraw/zinc/33/54/33/557335433.db2.gz	ILGNSMYEXSYDJK-KPKJPENVSA-N	-2	0	440.670	4.769	50	10		IJCARL
O=C([O-])Cc1c(-c2ccc(O)cc2)oc2c1c1oc(-c3ccccc3)cc([O-])c-1c(=O)c2O	ZINC000524731490	569126626	/nfs/dbraw/zinc/12/66/26/569126626.db2.gz	ZRAPSGUZDLAWOO-UHFFFAOYSA-N	-2	0	444.395	4.617	50	10	biogenic	IJCARL
O=C([O-])c1cccc(-c2ccc(-c3c4c[nH]nc4nc4c5ccc(O)c([O-])c5oc43)o2)c1	ZINC000217754054	569452781	/nfs/dbraw/zinc/45/27/81/569452781.db2.gz	TXAZTVMWZLHQRF-UHFFFAOYSA-N	-2	0	427.372	4.894	50	10	biogenic	IJCARL