smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])N[C@@H](CC(=O)NNC(=O)c1ccc(Cl)cc1F)c1ccccc1	ZINC000834128180	605619543	/nfs/dbraw/zinc/61/95/43/605619543.db2.gz	TVYDNXAZTGKHOH-AWEZNQCLSA-N	-2	0	379.775	2.639	20	50		GFGDRL
O=C([O-])Nc1cnc(C(=O)[N-]NC(=O)Nc2ccc(-c3ccccc3)cc2)cn1	ZINC000834277414	606004720	/nfs/dbraw/zinc/00/47/20/606004720.db2.gz	YXAHNHNYVFBSLA-UHFFFAOYSA-N	-2	0	392.375	2.700	20	50		GFGDRL
CN(CC(C)(C)CNC(=O)[O-])C(=O)N[N-]C(=O)c1c(Cl)cccc1Cl	ZINC000828143301	603528586	/nfs/dbraw/zinc/52/85/86/603528586.db2.gz	YOQOYMMYUGWGTG-UHFFFAOYSA-N	-2	0	391.255	2.573	20	50		GFGDRL
O=C([O-])c1ccc(C(=O)NN=c2[n-]c(-c3ccc(Cl)cc3)no2)cc1F	ZINC000833148651	604273465	/nfs/dbraw/zinc/27/34/65/604273465.db2.gz	OOMMTSWGQGHRJL-UHFFFAOYSA-N	-2	0	376.731	2.984	20	50		GFGDRL
O=C([O-])Nc1ccc(CCNC(=O)N[N-]C(=O)c2cc3ccccc3o2)cc1	ZINC000833287020	601335737	/nfs/dbraw/zinc/33/57/37/601335737.db2.gz	APZXGNBKOSFMAQ-UHFFFAOYSA-N	-2	0	382.376	2.709	20	50		GFGDRL
C[C@H](C(=O)N[N-]C(=O)c1cc2ccccc2o1)[C@H](NC(=O)[O-])c1ccccc1	ZINC000823703493	603495744	/nfs/dbraw/zinc/49/57/44/603495744.db2.gz	OUIFCEKRHYJEHP-SJCJKPOMSA-N	-2	0	381.388	2.839	20	50		GFGDRL
Cc1ncsc1C(=O)[N-]NC(=O)c1cc(NC(=O)[O-])cc(C(F)(F)F)c1	ZINC000833009912	602003510	/nfs/dbraw/zinc/00/35/10/602003510.db2.gz	FZFCCADXDHMGHW-UHFFFAOYSA-N	-2	0	388.327	2.635	20	50		GFGDRL
CCc1cccc(C)c1NC(=S)N[N-]C(=O)c1ccc(CNC(=O)[O-])o1	ZINC000827593326	604030907	/nfs/dbraw/zinc/03/09/07/604030907.db2.gz	BANSJXGFYRNOPS-UHFFFAOYSA-N	-2	0	376.438	2.549	20	50		GFGDRL
O=C([O-])N[C@H](CCC(=O)N[N-]C(=O)c1cc2ccccc2o1)c1ccccc1	ZINC000832121210	603497570	/nfs/dbraw/zinc/49/75/70/603497570.db2.gz	UZCIYQUBOKYVOZ-OAHLLOKOSA-N	-2	0	381.388	2.983	20	50		GFGDRL
O=C([O-])N1CCC[C@H](C(=O)N[N-]C(=O)c2sc3ccccc3c2Cl)C1	ZINC000831735946	605290396	/nfs/dbraw/zinc/29/03/96/605290396.db2.gz	FJOFHCSRPKHCTO-VIFPVBQESA-N	-2	0	381.841	2.706	20	50		GFGDRL
Cc1cc(C(=O)N[N-]C(=O)c2cc(-c3ccccc3)on2)ccc1NC(=O)[O-]	ZINC000829961519	605804114	/nfs/dbraw/zinc/80/41/14/605804114.db2.gz	IHMUUXRFBDFNAW-UHFFFAOYSA-N	-2	0	380.360	2.815	20	50		GFGDRL
N#C/C(=C\c1cccc2c1N(C(=O)[O-])CC2)C(=O)Nc1ccc(C(=O)[O-])cc1	ZINC000831064481	603810205	/nfs/dbraw/zinc/81/02/05/603810205.db2.gz	GYDZQXSOVNZUKZ-XNTDXEJSSA-N	-2	0	377.356	2.971	20	50		GFGDRL
O=C([O-])c1cn(CC(=O)N[N-]C(=O)c2cc3ccccc3o2)c2ccccc12	ZINC000833119719	601324766	/nfs/dbraw/zinc/32/47/66/601324766.db2.gz	JZLRGRXVAXIUPM-UHFFFAOYSA-N	-2	0	377.356	2.547	20	50		GFGDRL
O=C([O-])c1cc(C(=O)NN=c2[n-]c(C(F)(F)F)cs2)cc([N+](=O)[O-])c1	ZINC000833297163	601799796	/nfs/dbraw/zinc/79/97/96/601799796.db2.gz	BWVDKPHXJMJUTC-UHFFFAOYSA-N	-2	0	376.272	2.525	20	50		GFGDRL
C[C@H](C(=O)N[N-]C(=O)c1cc2ccccc2o1)[C@@H](NC(=O)[O-])c1ccccc1	ZINC000823703498	603495364	/nfs/dbraw/zinc/49/53/64/603495364.db2.gz	OUIFCEKRHYJEHP-YVEFUNNKSA-N	-2	0	381.388	2.839	20	50		GFGDRL
O=C([O-])c1cn(CC(=O)NN=c2[n-]c(C(F)(F)F)cs2)c2ccccc12	ZINC000833120461	601799437	/nfs/dbraw/zinc/79/94/37/601799437.db2.gz	XKLJVOOXNRXJOV-UHFFFAOYSA-N	-2	0	384.339	2.958	20	50		GFGDRL
C[C@@H](C(=O)N[N-]C(=O)c1cc2ccccc2o1)[C@@H](NC(=O)[O-])c1ccccc1	ZINC000823703494	603495673	/nfs/dbraw/zinc/49/56/73/603495673.db2.gz	OUIFCEKRHYJEHP-SJKOYZFVSA-N	-2	0	381.388	2.839	20	50		GFGDRL
O=C([O-])N[C@@H](C(=O)N[N-]C(=O)c1cc2ccccc2o1)c1cccc(Cl)c1	ZINC000832091526	603497264	/nfs/dbraw/zinc/49/72/64/603497264.db2.gz	DYNSPIVZXDCEJI-OAHLLOKOSA-N	-2	0	387.779	2.856	20	50		GFGDRL
Cc1[nH]c(C(=O)[O-])c(C)c1C(=O)N[N-]C(=O)c1ccc(COc2ccccc2)o1	ZINC000832846305	604267104	/nfs/dbraw/zinc/26/71/04/604267104.db2.gz	XLRRCOLLKPCSNI-UHFFFAOYSA-N	-2	0	397.387	2.577	20	50		GFGDRL
CC(C)(CC(=O)[O-])CC(=O)NNC(=O)c1ccc(Br)cc1Cl	ZINC000833454926	605107874	/nfs/dbraw/zinc/10/78/74/605107874.db2.gz	XTXIFZCBZIMAOA-UHFFFAOYSA-N	-2	0	391.649	2.755	20	50		GFGDRL
C[C@@H](C(=O)N[N-]C(=O)c1cc2ccccc2o1)[C@H](NC(=O)[O-])c1ccccc1	ZINC000823703491	603495667	/nfs/dbraw/zinc/49/56/67/603495667.db2.gz	OUIFCEKRHYJEHP-PXAZEXFGSA-N	-2	0	381.388	2.839	20	50		GFGDRL
O=C([O-])N1CCC2(C[C@H]2C(=O)NN=c2[n-]c(-c3ccc(Cl)cc3)no2)CC1	ZINC000834049442	605928026	/nfs/dbraw/zinc/92/80/26/605928026.db2.gz	RHGLZTVNFYUETR-LBPRGKRZSA-N	-2	0	391.815	2.613	20	50		GFGDRL
O=C([O-])N[C@@H](CC(=O)NN=c1[n-]c(C(F)(F)F)cs1)Cc1ccccc1	ZINC000832106382	603483467	/nfs/dbraw/zinc/48/34/67/603483467.db2.gz	YKBUSXQEGSSLDS-SNVBAGLBSA-N	-2	0	388.371	2.874	20	50		GFGDRL
O=C([O-])N[C@H](CC(=O)NN=c1[n-]c(C(F)(F)F)cs1)Cc1ccccc1	ZINC000832106381	603483249	/nfs/dbraw/zinc/48/32/49/603483249.db2.gz	YKBUSXQEGSSLDS-JTQLQIEISA-N	-2	0	388.371	2.874	20	50		GFGDRL
Cc1cc(C=NNC(=O)Nc2ccc(C(=O)[O-])cc2)cc(C)c1OCC(=O)[O-]	ZINC000832881545	600724302	/nfs/dbraw/zinc/72/43/02/600724302.db2.gz	RQVIAGWEHAUUDO-UHFFFAOYSA-N	-2	0	385.376	2.621	20	50		GFGDRL
C[C@H](C(=O)NN=c1[n-]c(-c2ccccc2)no1)[C@H](NC(=O)[O-])c1ccccc1	ZINC000823705495	602901920	/nfs/dbraw/zinc/90/19/20/602901920.db2.gz	WVPFIMVPURCRCL-WFASDCNBSA-N	-2	0	381.392	2.825	20	50		GFGDRL
O=C([O-])NCc1ccc(C(=O)NN=c2[n-]c(-c3ccc(Cl)cc3)no2)o1	ZINC000832702830	602925146	/nfs/dbraw/zinc/92/51/46/602925146.db2.gz	XZOHEGAOIIZRFB-UHFFFAOYSA-N	-2	0	377.744	2.508	20	50		GFGDRL
Cc1ccc(C(=O)N[N-]C(=O)c2cc(-c3ccccc3)on2)cc1NC(=O)[O-]	ZINC000830225294	603264865	/nfs/dbraw/zinc/26/48/65/603264865.db2.gz	JYKMOUJWVBKNTR-UHFFFAOYSA-N	-2	0	380.360	2.815	20	50		GFGDRL
Cc1ccc(C(=O)N[N-]C(=O)C(F)(F)Oc2ccccc2)cc1NC(=O)[O-]	ZINC000830225400	602990302	/nfs/dbraw/zinc/99/03/02/602990302.db2.gz	MIWBYXXJHUVGOB-UHFFFAOYSA-N	-2	0	379.319	2.518	20	50		GFGDRL
C[C@@H](C(=O)NN=c1[n-]c(-c2ccccc2)no1)[C@H](NC(=O)[O-])c1ccccc1	ZINC000823705492	602901807	/nfs/dbraw/zinc/90/18/07/602901807.db2.gz	WVPFIMVPURCRCL-DOMZBBRYSA-N	-2	0	381.392	2.825	20	50		GFGDRL
Cc1cc(C(=O)NN=c2[n-]c(C(F)(F)F)cs2)cc(C)c1OCC(=O)[O-]	ZINC000832864937	601799356	/nfs/dbraw/zinc/79/93/56/601799356.db2.gz	XQYWYQMIINWHPN-UHFFFAOYSA-N	-2	0	389.355	2.999	20	50		GFGDRL
O=C([O-])c1cccc(CC(=O)N[N-]C(=O)c2ccc(COc3ccccc3)o2)c1	ZINC000833765723	604667581	/nfs/dbraw/zinc/66/75/81/604667581.db2.gz	JOPKSQUHJCAEIU-UHFFFAOYSA-N	-2	0	394.383	2.561	20	50		GFGDRL
CC(C)(C)[C@@H]1CCc2sc(C(=O)N[N-]C(=O)c3cc(C(=O)[O-])no3)cc2C1	ZINC000833425113	605866990	/nfs/dbraw/zinc/86/69/90/605866990.db2.gz	NHQCDKOAESVAPY-SNVBAGLBSA-N	-2	0	391.449	2.660	20	50		GFGDRL
O=C([O-])c1cccc(C(=O)[N-]NC(=O)Nc2ccc(-c3ccccc3)cc2)n1	ZINC000833149362	600815056	/nfs/dbraw/zinc/81/50/56/600815056.db2.gz	NZKWDJDBQMHSFX-UHFFFAOYSA-N	-2	0	376.372	2.913	20	50		GFGDRL
CCS(=O)(=O)[N-]c1ccccc1C(=O)NNc1ccc(C(=O)[O-])c(Cl)c1	ZINC000833666251	605247892	/nfs/dbraw/zinc/24/78/92/605247892.db2.gz	YPCLXWBWPJKBGS-UHFFFAOYSA-N	-2	0	397.840	2.557	20	50		GFGDRL
O=C([O-])N[N-]C(=O)c1c(C(F)(F)F)nn(-c2ccccc2)c1C(F)(F)F	ZINC000832748346	603629518	/nfs/dbraw/zinc/62/95/18/603629518.db2.gz	HKJKXUJLPBMAGF-UHFFFAOYSA-N	-2	0	382.220	2.822	20	50		GFGDRL
O=C([O-])NCc1ccc(C(=O)[N-]NC(=O)c2cc3c(s2)CCCCCC3)o1	ZINC000832701932	603232063	/nfs/dbraw/zinc/23/20/63/603232063.db2.gz	GXFJKSZVWDPNOY-UHFFFAOYSA-N	-2	0	391.449	2.843	20	50		GFGDRL
O=C([O-])N[C@H](C(=O)N[N-]C(=O)c1cc2ccccc2o1)c1cccc(Cl)c1	ZINC000832091520	603497171	/nfs/dbraw/zinc/49/71/71/603497171.db2.gz	DYNSPIVZXDCEJI-HNNXBMFYSA-N	-2	0	387.779	2.856	20	50		GFGDRL
Cc1ccc(C(=O)[N-]NC(=O)NC[C@H](NC(=O)[O-])c2ccc(C(C)C)cc2)o1	ZINC000830225727	603853159	/nfs/dbraw/zinc/85/31/59/603853159.db2.gz	VOTBOWATSMZELX-HNNXBMFYSA-N	-2	0	388.424	2.664	20	50		GFGDRL
O=C([O-])N[C@@H](CCC(=O)N[N-]C(=O)c1cc2ccccc2o1)c1ccccc1	ZINC000832121208	603497421	/nfs/dbraw/zinc/49/74/21/603497421.db2.gz	UZCIYQUBOKYVOZ-HNNXBMFYSA-N	-2	0	381.388	2.983	20	50		GFGDRL
CC(C)c1ccccc1NC(=S)N[N-]C(=O)c1ccc(CNC(=O)[O-])o1	ZINC000824475750	603554481	/nfs/dbraw/zinc/55/44/81/603554481.db2.gz	ASJDRHDUFZGMAQ-UHFFFAOYSA-N	-2	0	376.438	2.802	20	50		GFGDRL
C[C@H](C(=O)NN=c1[n-]c(-c2ccccc2)no1)[C@@H](NC(=O)[O-])c1ccccc1	ZINC000823705494	602901773	/nfs/dbraw/zinc/90/17/73/602901773.db2.gz	WVPFIMVPURCRCL-SWLSCSKDSA-N	-2	0	381.392	2.825	20	50		GFGDRL
Cc1cc(C(=O)NN=c2[n-]c(-c3ccccc3)no2)cc(C)c1OCC(=O)[O-]	ZINC000832864515	601687039	/nfs/dbraw/zinc/68/70/39/601687039.db2.gz	LGZKHDUCPYNYBW-UHFFFAOYSA-N	-2	0	382.376	2.574	20	50		GFGDRL
N#C/C(=C/c1cccc2c1N(C(=O)[O-])CC2)C(=O)Nc1ccc(C(=O)[O-])cc1	ZINC000831064475	603810375	/nfs/dbraw/zinc/81/03/75/603810375.db2.gz	GYDZQXSOVNZUKZ-GDNBJRDFSA-N	-2	0	377.356	2.971	20	50		GFGDRL
C[C@@H](C(=O)NN=c1[n-]c(-c2ccccc2)no1)[C@@H](NC(=O)[O-])c1ccccc1	ZINC000823705493	602902028	/nfs/dbraw/zinc/90/20/28/602902028.db2.gz	WVPFIMVPURCRCL-IUODEOHRSA-N	-2	0	381.392	2.825	20	50		GFGDRL
O=C([O-])N[C@H](CC(=O)NNC(=O)c1ccc(Cl)cc1F)c1ccccc1	ZINC000834128183	605619374	/nfs/dbraw/zinc/61/93/74/605619374.db2.gz	TVYDNXAZTGKHOH-CQSZACIVSA-N	-2	0	379.775	2.639	20	50		GFGDRL
O=C([O-])N1CCC2(C[C@@H]2C(=O)NN=c2[n-]c(-c3ccc(Cl)cc3)no2)CC1	ZINC000834049441	605927980	/nfs/dbraw/zinc/92/79/80/605927980.db2.gz	RHGLZTVNFYUETR-GFCCVEGCSA-N	-2	0	391.815	2.613	20	50		GFGDRL
Cc1cc(C(=O)N[N-]C(=O)c2cc3ccccc3o2)cc(C)c1OCC(=O)[O-]	ZINC000832864539	601624620	/nfs/dbraw/zinc/62/46/20/601624620.db2.gz	MORIJKNRUZQVEH-UHFFFAOYSA-N	-2	0	382.372	2.588	20	50		GFGDRL
Cc1ccc(C(=O)[N-]NC(=O)NC[C@@H](NC(=O)[O-])c2ccc(C(C)C)cc2)o1	ZINC000830225728	603853282	/nfs/dbraw/zinc/85/32/82/603853282.db2.gz	VOTBOWATSMZELX-OAHLLOKOSA-N	-2	0	388.424	2.664	20	50		GFGDRL
Cc1cc(C(=O)[O-])cc(S(=O)(=O)[N-]NC(=O)c2ccc3ccccc3c2)c1C	ZINC000832868251	601324878	/nfs/dbraw/zinc/32/48/78/601324878.db2.gz	KBBOIKFOMRXNMG-UHFFFAOYSA-N	-2	0	398.440	2.778	20	50		GFGDRL
CCC(CC)(CNC(=O)N[N-]C(=O)c1c(Cl)cccc1Cl)NC(=O)[O-]	ZINC000826541233	603546154	/nfs/dbraw/zinc/54/61/54/603546154.db2.gz	SBQIRDOQTBWIAY-UHFFFAOYSA-N	-2	0	391.255	2.764	20	50		GFGDRL
CC(C)(C)[C@H]1CCc2sc(C(=O)N[N-]C(=O)c3cc(C(=O)[O-])no3)cc2C1	ZINC000833425107	605867360	/nfs/dbraw/zinc/86/73/60/605867360.db2.gz	NHQCDKOAESVAPY-JTQLQIEISA-N	-2	0	391.449	2.660	20	50		GFGDRL
O=C([O-])c1ccc(C(=O)N[N-]C(=O)c2ccc(COc3ccccc3)o2)cc1F	ZINC000833149709	604802737	/nfs/dbraw/zinc/80/27/37/604802737.db2.gz	ZOFMBUSWNQPADX-UHFFFAOYSA-N	-2	0	398.346	2.771	20	50		GFGDRL
O=C([O-])N1CCC[C@@H](C(=O)N[N-]C(=O)c2sc3ccccc3c2Cl)C1	ZINC000831735945	605290282	/nfs/dbraw/zinc/29/02/82/605290282.db2.gz	FJOFHCSRPKHCTO-SECBINFHSA-N	-2	0	381.841	2.706	20	50		GFGDRL