smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cn1cc([C@H]2COC3(C2)CCN(C(F)(F)c2cc(Cl)nnc2C(=O)[O-])CC3)cn1	ZINC001164698154	719827229	/nfs/dbraw/zinc/82/72/29/719827229.db2.gz	RYRLSUUAQYLZTB-LLVKDONJSA-N	-1	0	427.839	2.650	20	0		IFADRM
O=C([O-])c1nnc(Cl)cc1C(F)(F)N1Cc2cncn2C[C@H](COCC2CC2)C1	ZINC001164756444	720985264	/nfs/dbraw/zinc/98/52/64/720985264.db2.gz	IIZPBOBZAZSJOP-LBPRGKRZSA-N	-1	0	427.839	2.633	20	0		IFADRM
CC(C)n1nc(CN(C)C)c2c1CN(C(F)(F)c1cc(Cl)nnc1C(=O)[O-])CC2	ZINC001164654090	719317886	/nfs/dbraw/zinc/31/78/86/719317886.db2.gz	OKKRFKLNVCFART-UHFFFAOYSA-N	-1	0	428.871	2.775	20	0		IFADRM
CC(C)C(=O)N[C@@H]1COCCC12CCN(C(F)(F)c1cc(Cl)nnc1C(=O)[O-])CC2	ZINC001164897290	721502643	/nfs/dbraw/zinc/50/26/43/721502643.db2.gz	KZJWEJBUPGQCLQ-CYBMUJFWSA-N	-1	0	446.882	2.521	20	0		IFADRM
O=C([O-])c1nnc(Cl)cc1C(F)(F)N1CCC[C@@H]2CN(C(=O)c3ccco3)C[C@H]21	ZINC001165015055	721773733	/nfs/dbraw/zinc/77/37/33/721773733.db2.gz	HRZMFIZKPQHULU-ZYHUDNBSSA-N	-1	0	426.807	2.707	20	0		IFADRM
O=C([O-])c1nnc(Cl)cc1C(F)(F)N1CCO[C@@H]2[C@H](Oc3ncccc3F)CC[C@@H]21	ZINC001164957090	722030301	/nfs/dbraw/zinc/03/03/01/722030301.db2.gz	LJCGQHMGJFBYMB-ZOWXZIJZSA-N	-1	0	444.797	2.722	20	0		IFADRM
CCN(CC)c1ccnc([C@@H]2COCCN2C(F)(F)c2cc(Cl)nnc2C(=O)[O-])n1	ZINC001164998720	722227571	/nfs/dbraw/zinc/22/75/71/722227571.db2.gz	DVNDNOVIYXQLGC-LBPRGKRZSA-N	-1	0	442.854	2.587	20	0		IFADRM
O=C([O-])C1CCN(C(=O)c2ccc(NC(=O)[C@H]3CC(=O)N(c4ccccc4)C3)cc2)CC1	ZINC000058828131	569588218	/nfs/dbraw/zinc/58/82/18/569588218.db2.gz	YEIOZPISTAFMQZ-SFHVURJKSA-N	-1	0	435.480	2.615	20	0		IFADRM
O=C([O-])c1nnc(Cl)cc1C(F)(F)N1CCO[C@@H]2[C@H](OCc3ccncc3)CC[C@@H]21	ZINC001164647084	719295832	/nfs/dbraw/zinc/29/58/32/719295832.db2.gz	CGQGBTNOVYZYDX-VBQJREDUSA-N	-1	0	440.834	2.721	20	0		IFADRM
O=C([O-])c1nnc(Cl)cc1C(F)(F)N1Cc2cncn2C[C@@H](COCC2CC2)C1	ZINC001164756443	720985293	/nfs/dbraw/zinc/98/52/93/720985293.db2.gz	IIZPBOBZAZSJOP-GFCCVEGCSA-N	-1	0	427.839	2.633	20	0		IFADRM
CCOc1ccc([N-]S(=O)(=O)c2cccnc2N2CCN(C[C@H]3CCCO3)CC2)cc1	ZINC001165037640	721915183	/nfs/dbraw/zinc/91/51/83/721915183.db2.gz	HQLRYCDQARWBCF-HXUWFJFHSA-N	-1	0	446.573	2.582	20	0		IFADRM
NS(=O)(=O)c1cccc(NC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(F)cc2)c1	ZINC000009097225	562967052	/nfs/dbraw/zinc/96/70/52/562967052.db2.gz	LXONDWZHUJDUIT-UHFFFAOYSA-N	-1	0	449.485	2.526	20	0		IFADRM
O=C([O-])c1nnc(Cl)cc1C(F)(F)N1CCO[C@@H]2[C@@H](OCc3ccncc3)CC[C@@H]21	ZINC001164647088	719295794	/nfs/dbraw/zinc/29/57/94/719295794.db2.gz	CGQGBTNOVYZYDX-ZQIUZPCESA-N	-1	0	440.834	2.721	20	0		IFADRM
O=C([O-])c1nnc(Cl)cc1C(F)(F)N1CCC2(CC1)CN(c1ccccn1)CCO2	ZINC001164874277	721221993	/nfs/dbraw/zinc/22/19/93/721221993.db2.gz	UBFYSMXGVVJWRN-UHFFFAOYSA-N	-1	0	439.850	2.644	20	0		IFADRM
CC(C)C(=O)N[C@H]1COCCC12CCN(C(F)(F)c1cc(Cl)nnc1C(=O)[O-])CC2	ZINC001164897293	721502675	/nfs/dbraw/zinc/50/26/75/721502675.db2.gz	KZJWEJBUPGQCLQ-ZDUSSCGKSA-N	-1	0	446.882	2.521	20	0		IFADRM
O=C([O-])c1nnc(Cl)cc1C(F)(F)N1CC[C@@]2(C[C@H](Oc3cccnc3)CO2)C1	ZINC001164919253	721808472	/nfs/dbraw/zinc/80/84/72/721808472.db2.gz	XFKQNPMGRYGBNC-YVEFUNNKSA-N	-1	0	426.807	2.585	20	0		IFADRM
Cn1cc([C@@H]2COC3(C2)CCN(C(F)(F)c2cc(Cl)nnc2C(=O)[O-])CC3)cn1	ZINC001164698156	719827004	/nfs/dbraw/zinc/82/70/04/719827004.db2.gz	RYRLSUUAQYLZTB-NSHDSACASA-N	-1	0	427.839	2.650	20	0		IFADRM
O=S(=O)([N-]c1cccc(F)c1)c1cccnc1N1CCN(CCc2ccccn2)CC1	ZINC001165054784	722018931	/nfs/dbraw/zinc/01/89/31/722018931.db2.gz	CCWDLNCPTUKSES-UHFFFAOYSA-N	-1	0	441.532	2.781	20	0		IFADRM
O=C([O-])c1nnc(Cl)cc1C(F)(F)N1CCO[C@H]2[C@H]1CC[C@@H]2Oc1ncccc1F	ZINC001164957089	722030286	/nfs/dbraw/zinc/03/02/86/722030286.db2.gz	LJCGQHMGJFBYMB-XUJVJEKNSA-N	-1	0	444.797	2.722	20	0		IFADRM
O=C(CCCCCn1c(=O)c2ccccc2[n-]c1=S)N1CCN(c2ncccn2)CC1	ZINC000017299589	563021893	/nfs/dbraw/zinc/02/18/93/563021893.db2.gz	MHIPVGSOSMADQG-UHFFFAOYSA-N	-1	0	438.557	2.758	20	0		IFADRM
O=C([O-])c1nnc(Cl)cc1C(F)(F)N1CCC[C@H]2CN(C(=O)c3ccco3)C[C@H]21	ZINC001165015052	721773754	/nfs/dbraw/zinc/77/37/54/721773754.db2.gz	HRZMFIZKPQHULU-CMPLNLGQSA-N	-1	0	426.807	2.707	20	0		IFADRM
O=C([O-])c1nnc(Cl)cc1C(F)(F)N1CCO[C@@H]2[C@@H](Oc3ncccc3F)CC[C@@H]21	ZINC001164957087	722030270	/nfs/dbraw/zinc/03/02/70/722030270.db2.gz	LJCGQHMGJFBYMB-HUBLWGQQSA-N	-1	0	444.797	2.722	20	0		IFADRM
O=C([O-])c1nnc(Cl)cc1C(F)(F)N1CC[C@@H]2O[C@H](COc3cccnc3)CC[C@@H]21	ZINC001164877761	721253275	/nfs/dbraw/zinc/25/32/75/721253275.db2.gz	RPLQYSZASUCNGF-QEJZJMRPSA-N	-1	0	440.834	2.973	20	0		IFADRM
O=C([O-])c1nnc(Cl)cc1C(F)(F)N1CCC2(CC1)C(=O)NC[C@@H]2c1ccccc1	ZINC001164874635	721319897	/nfs/dbraw/zinc/31/98/97/721319897.db2.gz	CVXSRXCGLJLLKS-CQSZACIVSA-N	-1	0	436.846	2.873	20	0		IFADRM
O=C([O-])c1nnc(Cl)cc1C(F)(F)N1CCO[C@@H]2[C@H](Oc3ncccc3F)CC[C@H]21	ZINC001164957088	722030441	/nfs/dbraw/zinc/03/04/41/722030441.db2.gz	LJCGQHMGJFBYMB-JMSVASOKSA-N	-1	0	444.797	2.722	20	0		IFADRM
CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1cccc(Cl)c1[O-]	ZINC000549722779	450601980	/nfs/dbraw/zinc/60/19/80/450601980.db2.gz	DXRAYYKEQQINHB-UHFFFAOYSA-N	-1	0	444.962	2.828	20	0		IFADRM
O=S(=O)(NCc1ccco1)c1cccc(NS(=O)(=O)c2cccc(Cl)c2[O-])c1	ZINC000571303066	450602950	/nfs/dbraw/zinc/60/29/50/450602950.db2.gz	XLUWIMLCUIIUQR-UHFFFAOYSA-N	-1	0	442.902	2.918	20	0		IFADRM
COc1ccc(S(=O)(=O)Nc2ccc(I)cc2)cc1C(=O)[O-]	ZINC000226856752	557244124	/nfs/dbraw/zinc/24/41/24/557244124.db2.gz	CKNWKMBCSFDQQT-UHFFFAOYSA-N	-1	0	433.223	2.799	20	0		IFADRM
O=C([O-])c1nnc(Cl)cc1C(F)(F)N1CC[C@@H]2O[C@H](COc3cccnc3)CC[C@H]21	ZINC001164877749	721253371	/nfs/dbraw/zinc/25/33/71/721253371.db2.gz	RPLQYSZASUCNGF-CFVMTHIKSA-N	-1	0	440.834	2.973	20	0		IFADRM
O=C([O-])c1nnc(Cl)cc1C(F)(F)N1CC[C@@]2(C[C@@H](Oc3cccnc3)CO2)C1	ZINC001164919251	721808301	/nfs/dbraw/zinc/80/83/01/721808301.db2.gz	XFKQNPMGRYGBNC-SJKOYZFVSA-N	-1	0	426.807	2.585	20	0		IFADRM
O=c1n2ccccc2nn1Cc1cccc(NS(=O)(=O)c2cccc(Cl)c2[O-])c1	ZINC000516552759	450602547	/nfs/dbraw/zinc/60/25/47/450602547.db2.gz	JMDWPMXUJXFRAH-UHFFFAOYSA-N	-1	0	430.873	2.704	20	0		IFADRM
COc1cc(C(=O)[N-]S(=O)(=O)c2cncc(Br)c2)ccc1OC(C)C	ZINC000069521450	522129271	/nfs/dbraw/zinc/12/92/71/522129271.db2.gz	SNQICXPVQKTYLR-UHFFFAOYSA-N	-1	0	429.292	2.759	20	0		IFADRM
O=C([O-])c1nnc(Cl)cc1C(F)(F)N1CCO[C@H]2[C@H]1CC[C@@H]2OCc1ccncc1	ZINC001164647077	719295821	/nfs/dbraw/zinc/29/58/21/719295821.db2.gz	CGQGBTNOVYZYDX-KEYYUXOJSA-N	-1	0	440.834	2.721	20	0		IFADRM
O=C([O-])c1nnc(Cl)cc1C(F)(F)N1CC[C@@H]2O[C@@H](COc3cccnc3)CC[C@@H]21	ZINC001164877771	721253352	/nfs/dbraw/zinc/25/33/52/721253352.db2.gz	RPLQYSZASUCNGF-SNPRPXQTSA-N	-1	0	440.834	2.973	20	0		IFADRM
CCCCNc1ccc(S(N)(=O)=O)cc1NS(=O)(=O)c1cccc(Cl)c1[O-]	ZINC000436480019	450603102	/nfs/dbraw/zinc/60/31/02/450603102.db2.gz	YMNKVUQTJZIUAM-UHFFFAOYSA-N	-1	0	433.939	2.706	20	0		IFADRM
O=C([O-])c1nnc(Cl)cc1C(F)(F)N1CCC[C@H]2CN(C(=O)c3ccco3)C[C@@H]21	ZINC001165015053	721773543	/nfs/dbraw/zinc/77/35/43/721773543.db2.gz	HRZMFIZKPQHULU-JQWIXIFHSA-N	-1	0	426.807	2.707	20	0		IFADRM
O=C([O-])c1nnc(Cl)cc1C(F)(F)N1CC[C@]2(C[C@@H](Oc3cccnc3)CO2)C1	ZINC001164919248	721808312	/nfs/dbraw/zinc/80/83/12/721808312.db2.gz	XFKQNPMGRYGBNC-PXAZEXFGSA-N	-1	0	426.807	2.585	20	0		IFADRM
CCNc1ccc(S(=O)(=O)N(C)C)cc1NS(=O)(=O)c1cccc(Cl)c1[O-]	ZINC000579089326	450602324	/nfs/dbraw/zinc/60/23/24/450602324.db2.gz	PNTSJFUKAHUGSF-UHFFFAOYSA-N	-1	0	433.939	2.529	20	0		IFADRM
O=C([O-])c1nnc(Cl)cc1C(F)(F)N1CCO[C@@H]2[C@H](OCc3ccncc3)CC[C@H]21	ZINC001164647073	719295825	/nfs/dbraw/zinc/29/58/25/719295825.db2.gz	CGQGBTNOVYZYDX-CPUCHLNUSA-N	-1	0	440.834	2.721	20	0		IFADRM
O=C([O-])c1nnc(Cl)cc1C(F)(F)N1CCC2(CC1)C(=O)NC[C@H]2c1ccccc1	ZINC001164874634	721319751	/nfs/dbraw/zinc/31/97/51/721319751.db2.gz	CVXSRXCGLJLLKS-AWEZNQCLSA-N	-1	0	436.846	2.873	20	0		IFADRM
O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1ccc(N2CCCC2=O)cc1	ZINC000002625647	562928685	/nfs/dbraw/zinc/92/86/85/562928685.db2.gz	AXOLRFISQQOWBE-UHFFFAOYSA-N	-1	0	437.481	2.657	20	0		IFADRM
COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)C2CC2)ccc1N1CCOCC1	ZINC000009492916	562972169	/nfs/dbraw/zinc/97/21/69/562972169.db2.gz	PQXVZUDHIBTBSQ-UHFFFAOYSA-N	-1	0	431.514	2.681	20	0		IFADRM
CCOc1ccc([N-]S(=O)(=O)c2cccnc2N2CCN(C[C@@H]3CCCO3)CC2)cc1	ZINC001165037636	721914996	/nfs/dbraw/zinc/91/49/96/721914996.db2.gz	HQLRYCDQARWBCF-FQEVSTJZSA-N	-1	0	446.573	2.582	20	0		IFADRM
O=C([O-])c1nnc(Cl)cc1C(F)(F)N1CCC[C@@H]2CN(C(=O)c3ccco3)C[C@@H]21	ZINC001165015054	721773626	/nfs/dbraw/zinc/77/36/26/721773626.db2.gz	HRZMFIZKPQHULU-PWSUYJOCSA-N	-1	0	426.807	2.707	20	0		IFADRM
O=C([O-])c1nnc(Cl)cc1C(F)(F)N1CC[C@]2(C[C@H](Oc3cccnc3)CO2)C1	ZINC001164919249	721808383	/nfs/dbraw/zinc/80/83/83/721808383.db2.gz	XFKQNPMGRYGBNC-SJCJKPOMSA-N	-1	0	426.807	2.585	20	0		IFADRM
O=C([O-])c1nnc(Cl)cc1C(F)(F)N1CC[C@@H]2O[C@@H](COc3cccnc3)CC[C@H]21	ZINC001164877782	721253316	/nfs/dbraw/zinc/25/33/16/721253316.db2.gz	RPLQYSZASUCNGF-YUELXQCFSA-N	-1	0	440.834	2.973	20	0		IFADRM
O=C([O-])c1nnc(Cl)cc1C(F)(F)N1CCC2(CC1)Cc1ccccc1CNC2=O	ZINC001164968086	722078706	/nfs/dbraw/zinc/07/87/06/722078706.db2.gz	PUHMFMOFTKYREI-UHFFFAOYSA-N	-1	0	436.846	2.832	20	0		IFADRM
CCN(CC)c1ccnc([C@H]2COCCN2C(F)(F)c2cc(Cl)nnc2C(=O)[O-])n1	ZINC001164998719	722227444	/nfs/dbraw/zinc/22/74/44/722227444.db2.gz	DVNDNOVIYXQLGC-GFCCVEGCSA-N	-1	0	442.854	2.587	20	0		IFADRM
O=C([O-])c1nnc(Cl)cc1C(F)(F)N1CCc2onc(COc3ccccn3)c2C1	ZINC001164970146	722083103	/nfs/dbraw/zinc/08/31/03/722083103.db2.gz	VGTZNKGKGVYAHM-UHFFFAOYSA-N	-1	0	437.790	2.898	20	0		IFADRM
O=C([O-])C1CCN(C(=O)c2ccc(NC(=O)[C@@H]3CC(=O)N(c4ccccc4)C3)cc2)CC1	ZINC000058828129	569588213	/nfs/dbraw/zinc/58/82/13/569588213.db2.gz	YEIOZPISTAFMQZ-GOSISDBHSA-N	-1	0	435.480	2.615	20	0		IFADRM