smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1c(Cl)c(Cl)nc(C(=O)[N-]N=Cc2cccc(C(=O)[O-])c2)c1Cl	ZINC000814735861	955358163	/nfs/dbraw/zinc/35/81/63/955358163.db2.gz	GKCDHNNTKDZLQD-UHFFFAOYSA-N	-2	3	387.610	3.086	20	50		GGGDHL
CCCc1c(C(=O)NNc2nc3ccccc3[n-]c2=S)[nH]c(C)c1C(=O)[O-]	ZINC001596045712	983335948	/nfs/dbraw/zinc/33/59/48/983335948.db2.gz	LVHJHJFIZKNDAN-UHFFFAOYSA-N	-2	3	385.449	3.337	20	50		GGGDHL
O=C([O-])Nc1cc(C(=O)N[N-]C(=O)c2ccccc2F)cc(C(F)(F)F)c1	ZINC000833280907	601952298	/nfs/dbraw/zinc/95/22/98/601952298.db2.gz	CQLTWPQMMKPUJF-UHFFFAOYSA-N	-2	3	385.273	3.009	20	50		GGGDHL
O=C(NNc1cccc(-c2nn[n-]n2)c1)c1cc(Oc2ccccc2)ccc1[O-]	ZINC000826449046	1424981057	/nfs/dbraw/zinc/98/10/57/1424981057.db2.gz	ZARMYUJEBCSATH-UHFFFAOYSA-N	-2	3	388.387	3.122	20	50		GGGDHL
O=C(NNc1cccc(-c2nnn[n-]2)c1)c1cc(Oc2ccccc2)ccc1[O-]	ZINC000826449046	1424981062	/nfs/dbraw/zinc/98/10/62/1424981062.db2.gz	ZARMYUJEBCSATH-UHFFFAOYSA-N	-2	3	388.387	3.122	20	50		GGGDHL
O=C([O-])C1CCC(NC(=O)NN=c2[n-]c(Cl)c(Cl)cc2Cl)CC1	ZINC000739454695	955253892	/nfs/dbraw/zinc/25/38/92/955253892.db2.gz	UFIDYHZKHTXNHY-UHFFFAOYSA-N	-2	3	381.647	3.311	20	50		GGGDHL
CCc1ccc([O-])c(C(=O)NNc2cc(C(=O)[O-])ccc2Br)c1	ZINC001597556538	988289712	/nfs/dbraw/zinc/28/97/12/988289712.db2.gz	QDIZCIFVSGTCFT-UHFFFAOYSA-N	-2	3	379.210	3.172	20	50		GGGDHL
N#C/C(=C\c1ccc([O-])cc1)C(=O)OCCOc1ccc(C(=O)[O-])cc1Cl	ZINC000833064957	601590534	/nfs/dbraw/zinc/59/05/34/601590534.db2.gz	YPULAXUKTUKSJV-NTEUORMPSA-N	-2	3	387.775	3.273	20	50		GGGDHL
Cc1c([N-]S(=O)(=O)c2ccc(CCCCl)cc2)cccc1-c1nn[n-]n1	ZINC000822123234	1427548631	/nfs/dbraw/zinc/54/86/31/1427548631.db2.gz	WZTRVENBZXPRGP-UHFFFAOYSA-N	-2	3	391.884	3.147	20	50		GGGDHL
Cc1c([N-]S(=O)(=O)c2ccc(CCCCl)cc2)cccc1-c1nnn[n-]1	ZINC000822123234	1427548638	/nfs/dbraw/zinc/54/86/38/1427548638.db2.gz	WZTRVENBZXPRGP-UHFFFAOYSA-N	-2	3	391.884	3.147	20	50		GGGDHL
CC(C)Oc1c(NC(=O)N[N-]C(=O)c2ccccc2Cl)cccc1C(=O)[O-]	ZINC001591747424	975792276	/nfs/dbraw/zinc/79/22/76/975792276.db2.gz	NAUFPMLZCSVSFP-UHFFFAOYSA-N	-2	3	391.811	3.292	20	50		GGGDHL
COc1ccc([N-]S(=O)(=O)c2ccc(CCCCl)cc2)c(C(=O)[O-])c1	ZINC000775467999	978747738	/nfs/dbraw/zinc/74/77/38/978747738.db2.gz	RRZGNPULXLQRJN-UHFFFAOYSA-N	-2	3	383.853	3.366	20	50		GGGDHL
Cc1[nH]c(C(=O)NN=c2ccc(-c3ccc(Cl)s3)n[n-]2)c(C)c1C(=O)[O-]	ZINC001599954025	985656133	/nfs/dbraw/zinc/65/61/33/985656133.db2.gz	RYUYMKYNCMGJOZ-UHFFFAOYSA-N	-2	3	391.840	3.259	20	50		GGGDHL
CC(C)(C)OC(=O)N=c1[n-]cc(C(=O)NNc2ccc(C(=O)[O-])cc2F)s1	ZINC001590319346	989754823	/nfs/dbraw/zinc/75/48/23/989754823.db2.gz	DHJAVEKELIXGCL-UHFFFAOYSA-N	-2	3	396.400	3.084	20	50		GGGDHL
C[C@@H]1CCc2sc(C(=O)N[N-]C(=O)c3cc(C(=O)[O-])ccc3Cl)cc2C1	ZINC001594450889	999648853	/nfs/dbraw/zinc/64/88/53/999648853.db2.gz	NLBXGOYIFULQAZ-SECBINFHSA-N	-2	3	392.864	3.299	20	50		GGGDHL
C[C@H]1CCc2sc(C(=O)N[N-]C(=O)c3cc(C(=O)[O-])ccc3Cl)cc2C1	ZINC001594450890	999648885	/nfs/dbraw/zinc/64/88/85/999648885.db2.gz	NLBXGOYIFULQAZ-VIFPVBQESA-N	-2	3	392.864	3.299	20	50		GGGDHL
C=CCc1cc(C=C(C#N)C(=O)c2cccc(-c3nn[n-]n3)c2)cc(OC)c1[O-]	ZINC000823937023	1426994501	/nfs/dbraw/zinc/99/45/01/1426994501.db2.gz	FIWIIUROIGUDSW-RQZCQDPDSA-N	-2	3	387.399	3.099	20	50		GGGDHL
CC(C)C[C@H](CNC(=O)N[N-]C(=O)c1ccc(Cl)cc1Cl)CC(=O)[O-]	ZINC000851653752	955799153	/nfs/dbraw/zinc/79/91/53/955799153.db2.gz	ZTUZTDLTVKOTQU-JTQLQIEISA-N	-2	3	390.267	3.074	20	50		GGGDHL
N#C/C(=C/c1ccc([O-])cc1)C(=O)N1CCC(c2ccccc2C(=O)[O-])CC1	ZINC001594600598	956121958	/nfs/dbraw/zinc/12/19/58/956121958.db2.gz	AACVTSATTBRTBD-LGMDPLHJSA-N	-2	3	376.412	3.404	20	50		GGGDHL
O=C([O-])c1c(F)ccc(NC(=O)N[N-]C(=O)c2ccccc2Cl)c1Cl	ZINC001605815571	972545082	/nfs/dbraw/zinc/54/50/82/972545082.db2.gz	OFMCVCPXOBFSPM-UHFFFAOYSA-N	-2	3	386.166	3.297	20	50		GGGDHL
C[C@@](Cc1ccc(Cl)cc1)(NC(=O)/C(C#N)=C/c1ccc([O-])cc1)C(=O)[O-]	ZINC001592838059	979584984	/nfs/dbraw/zinc/58/49/84/979584984.db2.gz	IBRYYULESBZOQJ-XIJQHFHMSA-N	-2	3	384.819	3.155	20	50		GGGDHL
C[C@@H](Cc1ccc(NC(=O)N[N-]C(=O)c2ccccc2Cl)cc1)C(=O)[O-]	ZINC001592874111	979738728	/nfs/dbraw/zinc/73/87/28/979738728.db2.gz	XQEPJXFYSGOYPI-NSHDSACASA-N	-2	3	375.812	3.070	20	50		GGGDHL
CC(=N[N-]C(=O)c1nc(Cl)c(Cl)c(N)c1Cl)c1cc(C(=O)[O-])co1	ZINC001589016828	984998678	/nfs/dbraw/zinc/99/86/78/984998678.db2.gz	KZYAHZDPIRKASS-UHFFFAOYSA-N	-2	3	391.598	3.069	20	50		GGGDHL
CCOc1ccc(/C=C(/C#N)C(=O)Nc2cc(CCC(=O)[O-])ccc2[O-])cc1	ZINC001597081239	986623706	/nfs/dbraw/zinc/62/37/06/986623706.db2.gz	DVXKVPDSVGZDQS-WJDWOHSUSA-N	-2	3	380.400	3.354	20	50		GGGDHL
CC(C)(C(=O)[O-])[C@@H](NC(=O)N[N-]C(=O)c1ccccc1Cl)c1ccccc1	ZINC001589599641	987422990	/nfs/dbraw/zinc/42/29/90/987422990.db2.gz	YOCRXZBZHZYBFE-HNNXBMFYSA-N	-2	3	389.839	3.136	20	50		GGGDHL
N#C/C(=C/c1ccc([O-])cc1)C(=O)OCCOc1ccc(C(=O)[O-])cc1Cl	ZINC000833064960	601590505	/nfs/dbraw/zinc/59/05/05/601590505.db2.gz	YPULAXUKTUKSJV-ZROIWOOFSA-N	-2	3	387.775	3.273	20	50		GGGDHL
CCOc1cc(C=C(C#N)C(=O)c2cccc(-c3nn[n-]n3)c2)cc(Cl)c1[O-]	ZINC000825615611	608216539	/nfs/dbraw/zinc/21/65/39/608216539.db2.gz	CIFKXPOSJZRHCZ-NSIKDUERSA-N	-2	3	395.806	3.414	20	50		GGGDHL
N#CC(=Cc1ccc(C(=O)[O-])cc1Cl)C(=O)c1cccc(-c2nnn[n-]2)c1	ZINC000826379511	948174078	/nfs/dbraw/zinc/17/40/78/948174078.db2.gz	UHBZZZFLQGKLSI-NSIKDUERSA-N	-2	3	379.763	3.008	20	50		GGGDHL
N#CC(=Cc1ccc(C(=O)[O-])cc1Cl)C(=O)c1cccc(-c2nn[n-]n2)c1	ZINC000826379511	948174083	/nfs/dbraw/zinc/17/40/83/948174083.db2.gz	UHBZZZFLQGKLSI-NSIKDUERSA-N	-2	3	379.763	3.008	20	50		GGGDHL
N#C/C(=C\c1ccc([O-])cc1)C(=O)N1CCC(c2ccccc2C(=O)[O-])CC1	ZINC001594600597	956121806	/nfs/dbraw/zinc/12/18/06/956121806.db2.gz	AACVTSATTBRTBD-GHRIWEEISA-N	-2	3	376.412	3.404	20	50		GGGDHL
C[C@](Cc1ccc(Cl)cc1)(NC(=O)/C(C#N)=C\c1ccc([O-])cc1)C(=O)[O-]	ZINC001592838058	979585222	/nfs/dbraw/zinc/58/52/22/979585222.db2.gz	IBRYYULESBZOQJ-CKOFDZGGSA-N	-2	3	384.819	3.155	20	50		GGGDHL
C[C@H](Cc1ccc(NC(=O)N[N-]C(=O)c2ccccc2Cl)cc1)C(=O)[O-]	ZINC001592874110	979738804	/nfs/dbraw/zinc/73/88/04/979738804.db2.gz	XQEPJXFYSGOYPI-LLVKDONJSA-N	-2	3	375.812	3.070	20	50		GGGDHL
O=C([O-])CCOc1ccc([N-]S(=O)(=O)c2ccc(CCCl)cc2)cc1	ZINC000739672658	978648736	/nfs/dbraw/zinc/64/87/36/978648736.db2.gz	YWDUXIHATJKGHZ-UHFFFAOYSA-N	-2	3	383.853	3.122	20	50		GGGDHL
O=C([O-])c1ccc(COc2ccccc2C=NNC(=O)c2ccccc2[O-])cc1	ZINC001084404812	982922846	/nfs/dbraw/zinc/92/28/46/982922846.db2.gz	ZZRSRVGHPLROEW-UHFFFAOYSA-N	-2	3	390.395	3.433	20	50		GGGDHL
COc1cc(C(=O)[O-])ccc1NNC(=O)c1cn[n-]c1-c1ccc(Cl)s1	ZINC001599377305	998507458	/nfs/dbraw/zinc/50/74/58/998507458.db2.gz	RMUHRVCQHABDRE-UHFFFAOYSA-N	-2	3	392.824	3.255	20	50		GGGDHL
COc1cc(C(=O)[O-])ccc1NNC(=O)c1c[n-]nc1-c1ccc(Cl)s1	ZINC001599377305	998507466	/nfs/dbraw/zinc/50/74/66/998507466.db2.gz	RMUHRVCQHABDRE-UHFFFAOYSA-N	-2	3	392.824	3.255	20	50		GGGDHL
O=C([O-])NCc1ccc([N-]S(=O)(=O)c2ccc(CCCCl)cc2)cc1	ZINC000740001747	978662293	/nfs/dbraw/zinc/66/22/93/978662293.db2.gz	OXOANXZNEIHNKV-UHFFFAOYSA-N	-2	3	382.869	3.426	20	50		GGGDHL
C[C@@](Cc1ccc(Cl)cc1)(NC(=O)/C(C#N)=C\c1ccc([O-])cc1)C(=O)[O-]	ZINC001592838061	979584955	/nfs/dbraw/zinc/58/49/55/979584955.db2.gz	IBRYYULESBZOQJ-ZRGSNEMSSA-N	-2	3	384.819	3.155	20	50		GGGDHL
C[C@](Cc1ccc(Cl)cc1)(NC(=O)/C(C#N)=C/c1ccc([O-])cc1)C(=O)[O-]	ZINC001592838060	979585251	/nfs/dbraw/zinc/58/52/51/979585251.db2.gz	IBRYYULESBZOQJ-XMUSRXTASA-N	-2	3	384.819	3.155	20	50		GGGDHL
O=C([O-])c1ccc(COc2ccccc2C=NNC(=O)c2ccc([O-])cc2)cc1	ZINC001084574405	982923332	/nfs/dbraw/zinc/92/33/32/982923332.db2.gz	NWJDQYZUACQKPN-UHFFFAOYSA-N	-2	3	390.395	3.433	20	50		GGGDHL
CCOc1ccc(/C=C(\C#N)C(=O)Nc2cc(CCC(=O)[O-])ccc2[O-])cc1	ZINC001597081236	986623976	/nfs/dbraw/zinc/62/39/76/986623976.db2.gz	DVXKVPDSVGZDQS-LFIBNONCSA-N	-2	3	380.400	3.354	20	50		GGGDHL
CC(C)(C(=O)[O-])[C@H](NC(=O)N[N-]C(=O)c1ccccc1Cl)c1ccccc1	ZINC001589599642	987422916	/nfs/dbraw/zinc/42/29/16/987422916.db2.gz	YOCRXZBZHZYBFE-OAHLLOKOSA-N	-2	3	389.839	3.136	20	50		GGGDHL
CC(C)(C)OC(=O)N=c1[n-]cc(C(=O)NNc2cccc(F)c2C(=O)[O-])s1	ZINC001590319278	989753850	/nfs/dbraw/zinc/75/38/50/989753850.db2.gz	AEDXGKNFPBFYDT-UHFFFAOYSA-N	-2	3	396.400	3.084	20	50		GGGDHL
CC(C)(C)OC(=O)N=c1[n-]cc(C(=O)NNc2ccc(C(=O)[O-])c(F)c2)s1	ZINC001590319493	989755717	/nfs/dbraw/zinc/75/57/17/989755717.db2.gz	HGPJHGWMYTVTDJ-UHFFFAOYSA-N	-2	3	396.400	3.084	20	50		GGGDHL
N#CC(=Cc1ccc([O-])c(Br)c1)C(=O)c1cccc(-c2nnn[n-]2)c1	ZINC000826379637	608217964	/nfs/dbraw/zinc/21/79/64/608217964.db2.gz	XQORUWKSXVNNQP-MLPAPPSSSA-N	-2	3	396.204	3.125	20	50		GGGDHL
N#CC(=Cc1ccc([O-])c(Br)c1)C(=O)c1cccc(-c2nn[n-]n2)c1	ZINC000826379637	608217965	/nfs/dbraw/zinc/21/79/65/608217965.db2.gz	XQORUWKSXVNNQP-MLPAPPSSSA-N	-2	3	396.204	3.125	20	50		GGGDHL
O=C(NNc1ccc(-c2nnn[n-]2)c(C(F)(F)F)c1)c1cccc(Cl)c1[O-]	ZINC000826446497	948312910	/nfs/dbraw/zinc/31/29/10/948312910.db2.gz	NXIWJGOSRMEXMW-UHFFFAOYSA-N	-2	3	398.732	3.001	20	50		GGGDHL
O=C(NNc1ccc(-c2nn[n-]n2)c(C(F)(F)F)c1)c1cccc(Cl)c1[O-]	ZINC000826446497	948312915	/nfs/dbraw/zinc/31/29/15/948312915.db2.gz	NXIWJGOSRMEXMW-UHFFFAOYSA-N	-2	3	398.732	3.001	20	50		GGGDHL
O=C([O-])c1ccc(CCC(=O)N[N-]C(=O)c2ccc(Cl)cc2Cl)cc1	ZINC000739255555	978624146	/nfs/dbraw/zinc/62/41/46/978624146.db2.gz	ANMSIXBCMWXQMZ-UHFFFAOYSA-N	-2	3	381.215	3.085	20	50		GGGDHL
CC(=NNC(=O)c1ccc(C)cc1[O-])c1cnc2sc(C(=O)[O-])c(C)c2c1	ZINC001589012568	984993541	/nfs/dbraw/zinc/99/35/41/984993541.db2.gz	SXLRWEIPPVIQSL-UHFFFAOYSA-N	-2	3	383.429	3.471	20	50		GGGDHL
CCc1cccc(C(=O)NNc2cc(C(=O)[O-])ccc2Br)c1[O-]	ZINC001597576031	988364173	/nfs/dbraw/zinc/36/41/73/988364173.db2.gz	HZHBQNPNTXYDBC-UHFFFAOYSA-N	-2	3	379.210	3.172	20	50		GGGDHL
CC(C)(C)OC(=O)N=c1[n-]cc(C(=O)NNc2ccc(F)c(C(=O)[O-])c2)s1	ZINC001590319474	989755986	/nfs/dbraw/zinc/75/59/86/989755986.db2.gz	GDRZKCPDHSZCOC-UHFFFAOYSA-N	-2	3	396.400	3.084	20	50		GGGDHL
O=C(NN=C1CCCc2cc(-c3nn[n-]n3)ccc21)c1cc2ccccc2cc1[O-]	ZINC000823269391	1428974355	/nfs/dbraw/zinc/97/43/55/1428974355.db2.gz	FBJFMTZUTSVQHU-UHFFFAOYSA-N	-2	3	398.426	3.196	20	50		GGGDHL
O=C(NN=C1CCCc2cc(-c3nnn[n-]3)ccc21)c1cc2ccccc2cc1[O-]	ZINC000823269391	1428974361	/nfs/dbraw/zinc/97/43/61/1428974361.db2.gz	FBJFMTZUTSVQHU-UHFFFAOYSA-N	-2	3	398.426	3.196	20	50		GGGDHL
C=CCc1cc(C=C(C#N)C(=O)c2cccc(-c3nn[n-]n3)c2)cc(OC)c1[O-]	ZINC000823937022	1443729264	/nfs/dbraw/zinc/72/92/64/1443729264.db2.gz	FIWIIUROIGUDSW-MFOYZWKCSA-N	-2	3	387.399	3.099	20	50		GGGDHL