smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)(C)c1ccc(S(=O)(=O)[N-]c2ccsc2C(=O)[O-])cc1	ZINC000043202971	1138039255	/nfs/dbraw/zinc/03/92/55/1138039255.db2.gz	ZQGHKUXYQHDKBP-UHFFFAOYSA-N	-2	1	339.438	3.545	50	0		EHAAML
COc1ccc(C([O-])=CC(=O)c2cc(Cl)ccc2[O-])cc1OC	ZINC000101268280	204004214	/nfs/dbraw/zinc/00/42/14/204004214.db2.gz	JXTSHFQTPCUYHZ-UHFFFAOYSA-N	-2	1	334.755	3.519	50	0		EHAAML
O=C(/C=C/c1ccc([O-])c([N+](=O)[O-])c1)c1ccc([O-])c(CCCl)c1	ZINC000012909587	564133583	/nfs/dbraw/zinc/13/35/83/564133583.db2.gz	JAANIYVNYAHOPW-DAFODLJHSA-N	-2	1	347.754	3.683	50	0		EHAAML
Cc1cc(S(=O)(=O)[N-]c2ccc(C)cc2Cl)sc1C(=O)[O-]	ZINC000037238981	564109060	/nfs/dbraw/zinc/10/90/60/564109060.db2.gz	JDYWXQLKEKUBTN-UHFFFAOYSA-N	-2	1	345.829	3.517	50	0		EHAAML
O=C([O-])C/C(=C/c1cc(F)c([O-])c(F)c1)c1nc2ccccc2o1	ZINC000095964091	1034379353	/nfs/dbraw/zinc/37/93/53/1034379353.db2.gz	DUIMVLJMUYFLRX-YHYXMXQVSA-N	-2	1	331.274	3.827	50	0		EHAAML
O=P([O-])([O-])[C@@H](Nc1ccc(OC(F)F)cc1)c1cccs1	ZINC000012537060	258055190	/nfs/dbraw/zinc/05/51/90/258055190.db2.gz	IOZILNFNIQOTRP-LLVKDONJSA-N	-2	1	335.268	3.638	50	0		EHAAML
O=S(=O)([N-]c1cccc(Cl)c1)c1ccc2oc(=S)[n-]c2c1	ZINC000013142207	563690920	/nfs/dbraw/zinc/69/09/20/563690920.db2.gz	NMPQXUOXRPCYIJ-UHFFFAOYSA-N	-2	1	340.813	3.571	50	0		EHAAML
CC(C)c1ccc([C@@H](NCc2ccccc2F)P(=O)([O-])[O-])cc1	ZINC000012949561	564079862	/nfs/dbraw/zinc/07/98/62/564079862.db2.gz	UTYWMIQLAYGQBT-KRWDZBQOSA-N	-2	1	337.331	3.915	50	0		EHAAML
CCCc1cc2c(cc1[O-])oc(=O)c(-c1ccc3c(c1)OCO3)c2[O-]	ZINC000005686281	563545586	/nfs/dbraw/zinc/54/55/86/563545586.db2.gz	QZYZCUKSRGPQPV-UHFFFAOYSA-N	-2	1	340.331	3.552	50	0		EHAAML
CC(C)c1cccc([N-]S(=O)(=O)c2ccc(CCC(=O)[O-])cc2)c1	ZINC000008108765	564162741	/nfs/dbraw/zinc/16/27/41/564162741.db2.gz	QEDXXAZOGMBSTC-UHFFFAOYSA-N	-2	1	347.436	3.628	50	0		EHAAML
Cc1cc(C(=O)[O-])cc(S(=O)(=O)[N-]c2ccccc2C(C)C)c1C	ZINC000006919659	206520383	/nfs/dbraw/zinc/52/03/83/206520383.db2.gz	CXDRULXWFJPTNS-UHFFFAOYSA-N	-2	1	347.436	3.926	50	0		EHAAML
Cc1ccc(S(=O)(=O)[N-]c2cccc3cccc(C(=O)[O-])c32)cc1	ZINC000041124581	564173387	/nfs/dbraw/zinc/17/33/87/564173387.db2.gz	KIIQXQYEFQKVAD-UHFFFAOYSA-N	-2	1	341.388	3.647	50	0		EHAAML
CC[C@H](C)c1ccccc1[N-]S(=O)(=O)c1cccc(C(=O)[O-])c1	ZINC000007057658	564103991	/nfs/dbraw/zinc/10/39/91/564103991.db2.gz	LHHDKRDUKMEJKJ-LBPRGKRZSA-N	-2	1	333.409	3.699	50	0		EHAAML
CC(C)c1ccccc1[N-]S(=O)(=O)c1ccc(/C=C\C(=O)[O-])cc1	ZINC000096747815	601318473	/nfs/dbraw/zinc/31/84/73/601318473.db2.gz	DJDFZPVGBGCMID-XFXZXTDPSA-N	-2	1	345.420	3.709	50	0		EHAAML
CCOc1ccc(N[C@H](c2ccc(F)cc2)P(=O)([O-])[O-])cc1	ZINC000012536579	258054668	/nfs/dbraw/zinc/05/46/68/258054668.db2.gz	VJKPMEUICKFXRC-HNNXBMFYSA-N	-2	1	325.276	3.513	50	0		EHAAML
Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)c2ccccc12	ZINC000012291079	211332927	/nfs/dbraw/zinc/33/29/27/211332927.db2.gz	PFKZQVMKFNHIFB-UHFFFAOYSA-N	-2	1	341.388	3.647	50	0		EHAAML
Cc1cccc(C(=O)[O-])c1[N-]S(=O)(=O)c1ccc(C(C)C)cc1	ZINC000013464589	564020020	/nfs/dbraw/zinc/02/00/20/564020020.db2.gz	RHMGXGCWHQAJGC-UHFFFAOYSA-N	-2	1	333.409	3.617	50	0		EHAAML
CCCOc1ccc([C@H](Nc2ccc(F)cc2)P(=O)([O-])[O-])cc1	ZINC000012998743	564086218	/nfs/dbraw/zinc/08/62/18/564086218.db2.gz	BVDFKGZAZOPFGX-MRXNPFEDSA-N	-2	1	339.303	3.903	50	0		EHAAML
CC(C)c1ccccc1[N-]S(=O)(=O)c1ccc(CCC(=O)[O-])cc1	ZINC000008105369	564162709	/nfs/dbraw/zinc/16/27/09/564162709.db2.gz	VULJXYTWDAZWFB-UHFFFAOYSA-N	-2	1	347.436	3.628	50	0		EHAAML
Cc1cc(C(=O)[O-])ccc1[N-]S(=O)(=O)c1ccc2ccccc2c1	ZINC000012535915	564058380	/nfs/dbraw/zinc/05/83/80/564058380.db2.gz	VISJYRGCCMEIAZ-UHFFFAOYSA-N	-2	1	341.388	3.647	50	0		EHAAML
O=P([O-])([O-])C1(Nc2ccc(OC(F)(F)F)cc2)CCCCC1	ZINC000012527135	211399522	/nfs/dbraw/zinc/39/95/22/211399522.db2.gz	CHMWXBUYPYCODQ-UHFFFAOYSA-N	-2	1	339.250	3.835	50	0		EHAAML
CC(C)c1ccc([C@H](NCc2ccccc2F)P(=O)([O-])[O-])cc1	ZINC000012949564	564079842	/nfs/dbraw/zinc/07/98/42/564079842.db2.gz	UTYWMIQLAYGQBT-QGZVFWFLSA-N	-2	1	337.331	3.915	50	0		EHAAML
COc1ccccc1CN[C@@H](c1ccc(C(C)C)cc1)P(=O)([O-])[O-]	ZINC000012997561	564135877	/nfs/dbraw/zinc/13/58/77/564135877.db2.gz	FXCYMDVIPQCQCE-GOSISDBHSA-N	-2	1	349.367	3.785	50	0		EHAAML
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1C(C)C	ZINC000007708375	564122129	/nfs/dbraw/zinc/12/21/29/564122129.db2.gz	CWFDBVQPZSJEBR-UHFFFAOYSA-N	-2	1	333.409	3.617	50	0		EHAAML
CCCCc1ccc([N-]S(=O)(=O)c2cccc(C(=O)[O-])c2)cc1	ZINC000002859163	563456772	/nfs/dbraw/zinc/45/67/72/563456772.db2.gz	VCKYVPWUFMIGPP-UHFFFAOYSA-N	-2	1	333.409	3.528	50	0		EHAAML
Cc1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc2ccccc2c1	ZINC000003335555	210010601	/nfs/dbraw/zinc/01/06/01/210010601.db2.gz	UWOKQUAPGOAGJO-UHFFFAOYSA-N	-2	1	341.388	3.647	50	0		EHAAML
Cc1ccc2cc(S(=O)(=O)[N-]c3cccc(C(=O)[O-])c3)ccc2c1	ZINC000005234535	564001382	/nfs/dbraw/zinc/00/13/82/564001382.db2.gz	WFNQBWVEIPZAOP-UHFFFAOYSA-N	-2	1	341.388	3.647	50	0		EHAAML
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc2sccc2c1	ZINC000013454054	211558867	/nfs/dbraw/zinc/55/88/67/211558867.db2.gz	NMMFXVOGDMHQMS-UHFFFAOYSA-N	-2	1	347.417	3.709	50	0		EHAAML
Cc1ccc(C(C)(C)C)cc1S(=O)(=O)[N-]c1ccccc1C(=O)[O-]	ZINC000003243185	563478089	/nfs/dbraw/zinc/47/80/89/563478089.db2.gz	FUWMRGQUYIVRDW-UHFFFAOYSA-N	-2	1	347.436	3.792	50	0		EHAAML
Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)c2ccccc12	ZINC000012291089	211333741	/nfs/dbraw/zinc/33/37/41/211333741.db2.gz	MSGRCXQYCFUILC-UHFFFAOYSA-N	-2	1	341.388	3.647	50	0		EHAAML
O=P([O-])([O-])[C@@H](NCc1ccccc1Cl)c1ccc(F)c(F)c1	ZINC000012997550	564135823	/nfs/dbraw/zinc/13/58/23/564135823.db2.gz	WRODWCJLYXSQAB-CQSZACIVSA-N	-2	1	347.685	3.584	50	0		EHAAML
O=P([O-])([O-])[C@H](Nc1ccc(F)cc1)c1ccc(OC(F)F)cc1	ZINC000012950433	564080188	/nfs/dbraw/zinc/08/01/88/564080188.db2.gz	NOWNTVWKXFXQDO-ZDUSSCGKSA-N	-2	1	347.229	3.716	50	0		EHAAML
O=P([O-])([O-])[C@@H](Nc1ccc(F)cc1)c1ccc(OC(F)F)cc1	ZINC000012950429	564080168	/nfs/dbraw/zinc/08/01/68/564080168.db2.gz	NOWNTVWKXFXQDO-CYBMUJFWSA-N	-2	1	347.229	3.716	50	0		EHAAML
CCOc1ccc(N[C@@H](c2ccc(F)cc2)P(=O)([O-])[O-])cc1	ZINC000012536578	258054644	/nfs/dbraw/zinc/05/46/44/258054644.db2.gz	VJKPMEUICKFXRC-OAHLLOKOSA-N	-2	1	325.276	3.513	50	0		EHAAML
O=P([O-])([O-])[C@H](Nc1ccc(OC(F)F)cc1)c1cccs1	ZINC000012537061	258055154	/nfs/dbraw/zinc/05/51/54/258055154.db2.gz	IOZILNFNIQOTRP-NSHDSACASA-N	-2	1	335.268	3.638	50	0		EHAAML
Cc1oc2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc2c1C(=O)[O-]	ZINC000000096991	563224553	/nfs/dbraw/zinc/22/45/53/563224553.db2.gz	FSWXPHBTKMMOFE-UHFFFAOYSA-N	-2	1	345.376	3.549	50	0		EHAAML
CCCc1ccc(N[C@H](c2cccc(OC)c2)P(=O)([O-])[O-])cc1	ZINC000012540642	564058667	/nfs/dbraw/zinc/05/86/67/564058667.db2.gz	JHYHBCRIYQEHLQ-KRWDZBQOSA-N	-2	1	335.340	3.936	50	0		EHAAML
CC(C)c1ccccc1[N-]S(=O)(=O)c1ccc(/C=C/C(=O)[O-])cc1	ZINC000012605573	601317913	/nfs/dbraw/zinc/31/79/13/601317913.db2.gz	DJDFZPVGBGCMID-FMIVXFBMSA-N	-2	1	345.420	3.709	50	0		EHAAML
Cc1cccc(S(=O)(=O)[N-]c2cc3ccccc3cc2C(=O)[O-])c1	ZINC000013262995	564019659	/nfs/dbraw/zinc/01/96/59/564019659.db2.gz	OCGBMFAJWOAAGB-UHFFFAOYSA-N	-2	1	341.388	3.647	50	0		EHAAML
Cc1ccc(C(C)(C)C)cc1S(=O)(=O)[N-]c1cccc(C(=O)[O-])c1	ZINC000003223821	563477252	/nfs/dbraw/zinc/47/72/52/563477252.db2.gz	DNMXJICLNUMBIM-UHFFFAOYSA-N	-2	1	347.436	3.792	50	0		EHAAML
Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(C)(C)C)cc1C(=O)[O-]	ZINC000006549998	564091899	/nfs/dbraw/zinc/09/18/99/564091899.db2.gz	OMYVZKBQZOTNFE-UHFFFAOYSA-N	-2	1	347.436	3.792	50	0		EHAAML
CC(C)c1cccc([N-]S(=O)(=O)c2ccc(/C=C\C(=O)[O-])cc2)c1	ZINC000096747794	218888914	/nfs/dbraw/zinc/88/89/14/218888914.db2.gz	KCMNIWKLLBCIKC-FLIBITNWSA-N	-2	1	345.420	3.709	50	0		EHAAML
Cc1ccc(S(=O)(=O)[N-]c2cc3ccccc3cc2C(=O)[O-])cc1	ZINC000012461856	563661562	/nfs/dbraw/zinc/66/15/62/563661562.db2.gz	CDOUMSHICHGNCA-UHFFFAOYSA-N	-2	1	341.388	3.647	50	0		EHAAML
O=C([O-])c1ccc2ncc(C(=O)[O-])c(Nc3ccc(F)cc3)c2c1	ZINC000005610186	564006360	/nfs/dbraw/zinc/00/63/60/564006360.db2.gz	KKCUJQOFKBPIKP-UHFFFAOYSA-N	-2	1	326.283	3.514	50	0		EHAAML
COc1ccccc1CN[C@H](c1ccc(C(C)C)cc1)P(=O)([O-])[O-]	ZINC000012997563	564135866	/nfs/dbraw/zinc/13/58/66/564135866.db2.gz	FXCYMDVIPQCQCE-SFHVURJKSA-N	-2	1	349.367	3.785	50	0		EHAAML
O=C([O-])c1ccc(Cn2ccnc2-c2ccc([O-])c(Cl)c2)cc1	ZINC000072157074	216047340	/nfs/dbraw/zinc/04/73/40/216047340.db2.gz	XORDYADQOJKMHD-UHFFFAOYSA-N	-2	1	328.755	3.656	50	0		EHAAML
O=P([O-])([O-])[C@H](NCc1ccccc1Cl)c1ccc(F)c(F)c1	ZINC000012997552	564135841	/nfs/dbraw/zinc/13/58/41/564135841.db2.gz	WRODWCJLYXSQAB-AWEZNQCLSA-N	-2	1	347.685	3.584	50	0		EHAAML
Cc1ccc(C(C)C)cc1S(=O)(=O)[N-]c1cccc(C(=O)[O-])c1	ZINC000053944083	214205781	/nfs/dbraw/zinc/20/57/81/214205781.db2.gz	KBFMGCMQWBCRLM-UHFFFAOYSA-N	-2	1	333.409	3.617	50	0		EHAAML
CC(C)c1cccc([N-]S(=O)(=O)c2ccc(/C=C/C(=O)[O-])cc2)c1	ZINC000024102224	601318894	/nfs/dbraw/zinc/31/88/94/601318894.db2.gz	KCMNIWKLLBCIKC-DHZHZOJOSA-N	-2	1	345.420	3.709	50	0		EHAAML
CC[C@@H](C)c1ccccc1[N-]S(=O)(=O)c1cccc(C(=O)[O-])c1	ZINC000007057656	564103976	/nfs/dbraw/zinc/10/39/76/564103976.db2.gz	LHHDKRDUKMEJKJ-GFCCVEGCSA-N	-2	1	333.409	3.699	50	0		EHAAML
Cc1ccc(C(C)C)cc1S(=O)(=O)[N-]c1ccccc1C(=O)[O-]	ZINC000095945909	563977827	/nfs/dbraw/zinc/97/78/27/563977827.db2.gz	AWEDFOFFZLQIOV-UHFFFAOYSA-N	-2	1	333.409	3.617	50	0		EHAAML
Cc1cc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])c(Cl)c2)c(C)s1	ZINC000040158018	213275524	/nfs/dbraw/zinc/27/55/24/213275524.db2.gz	OLFORPSPDCCPCI-UHFFFAOYSA-N	-2	1	345.829	3.517	50	0		EHAAML
O=C([O-])c1ccccc1N(Cc1ccccc1)C(=O)c1ccccc1[O-]	ZINC000003267936	564156800	/nfs/dbraw/zinc/15/68/00/564156800.db2.gz	QGDGIUKHQZBUNW-UHFFFAOYSA-N	-2	1	347.370	3.937	50	0		EHAAML
Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)[O-])c2ccccc12	ZINC000012291092	563657280	/nfs/dbraw/zinc/65/72/80/563657280.db2.gz	UONZLJYEMPSDOR-UHFFFAOYSA-N	-2	1	341.388	3.647	50	0		EHAAML
CCCc1ccc(N[C@@H](c2cccc(OC)c2)P(=O)([O-])[O-])cc1	ZINC000012540639	564058676	/nfs/dbraw/zinc/05/86/76/564058676.db2.gz	JHYHBCRIYQEHLQ-QGZVFWFLSA-N	-2	1	335.340	3.936	50	0		EHAAML
Cc1c([N-]S(=O)(=O)c2ccc3ccccc3c2)cccc1C(=O)[O-]	ZINC000065844443	564121666	/nfs/dbraw/zinc/12/16/66/564121666.db2.gz	YCUIGXIOUBLBGX-UHFFFAOYSA-N	-2	1	341.388	3.647	50	0		EHAAML
Cc1ccc(S(=O)(=O)[N-]c2cccc3ccccc32)cc1C(=O)[O-]	ZINC000013348714	564019685	/nfs/dbraw/zinc/01/96/85/564019685.db2.gz	AOULAYMFWBQORK-UHFFFAOYSA-N	-2	1	341.388	3.647	50	0		EHAAML
Cc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1cccc2ccccc21	ZINC000007708230	564122132	/nfs/dbraw/zinc/12/21/32/564122132.db2.gz	BDXPOUAOZSQGGS-UHFFFAOYSA-N	-2	1	341.388	3.647	50	0		EHAAML
O=c1oc2cc([O-])ccc2c([O-])c1-c1ccc(Br)cc1	ZINC000011865286	211260954	/nfs/dbraw/zinc/26/09/54/211260954.db2.gz	GTKLFBQCPQSNKT-UHFFFAOYSA-N	-2	1	333.137	3.634	50	0		EHAAML
CCCOc1ccc([C@@H](Nc2ccc(F)cc2)P(=O)([O-])[O-])cc1	ZINC000012998741	564086242	/nfs/dbraw/zinc/08/62/42/564086242.db2.gz	BVDFKGZAZOPFGX-INIZCTEOSA-N	-2	1	339.303	3.903	50	0		EHAAML