smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)c1cc([O-])c(F)cc1[N-]S(=O)(=O)C[C@H]1CCCCO1	ZINC000830156820	594346522	/nfs/dbraw/zinc/34/65/22/594346522.db2.gz	ZWIJCVSPZGZCHJ-SECBINFHSA-N	-2	1	347.364	1.629	20	10		EDCDML
COCCn1cc(S(=O)(=O)[N-]c2ccc([O-])c(Cl)c2)cn1	ZINC000776749047	580427651	/nfs/dbraw/zinc/42/76/51/580427651.db2.gz	VLQOVAVHAGEABK-UHFFFAOYSA-N	-2	1	331.781	1.689	20	10		EDCDML
CONC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-]	ZINC000748024992	579666886	/nfs/dbraw/zinc/66/68/86/579666886.db2.gz	UKPGGPYLCRTUSS-UHFFFAOYSA-N	-2	1	328.371	1.546	20	10		EDCDML
COC(=O)c1cc(S(=O)(=O)[N-]c2ccc(O)cc2C(=O)[O-])c[nH]1	ZINC000776434183	580417235	/nfs/dbraw/zinc/41/72/35/580417235.db2.gz	ABYZTINDPVROJO-UHFFFAOYSA-N	-2	1	340.313	1.006	20	10		EDCDML
O=C1NN(c2ccccc2)C(=O)C1=Cc1ccc(-c2nn[nH]n2)s1	ZINC000823546385	594215755	/nfs/dbraw/zinc/21/57/55/594215755.db2.gz	BZXPKLWXOQHOJD-FLIBITNWSA-N	-2	1	338.352	1.390	20	10		EDCDML
COC(=O)c1cc([O-])c(F)cc1[N-]S(=O)(=O)C[C@H](OC)C(C)C	ZINC000842587037	595133270	/nfs/dbraw/zinc/13/32/70/595133270.db2.gz	UKHUYAIKFOYZSS-ZDUSSCGKSA-N	-2	1	349.380	1.731	20	10		EDCDML
CC(C)(C)[S@](C)(=O)=NS(=O)(=O)NCc1c(O)cccc1F	ZINC000921451012	697618562	/nfs/dbraw/zinc/61/85/62/697618562.db2.gz	IYAUBKQYXQIPHB-FQEVSTJZSA-N	-2	1	338.426	1.762	20	10		EDCDML
COC(=O)CN(CC(=O)[O-])Cc1cc(Cl)cc(C(C)=O)c1[O-]	ZINC000831170225	594574060	/nfs/dbraw/zinc/57/40/60/594574060.db2.gz	JRRATWVONQLDAW-UHFFFAOYSA-N	-2	1	329.736	1.308	20	10		EDCDML
O=C(NCc1cccc(Br)c1[O-])N[C@H]1C[C@H](C(=O)[O-])C1	ZINC000874428755	597074356	/nfs/dbraw/zinc/07/43/56/597074356.db2.gz	OSYDTNMHAOYYEX-KYZUINATSA-N	-2	1	343.177	1.817	20	10		EDCDML
Cc1cc(O)ccc1[N-]S(=O)(=O)c1ccc2c(c1)C(=O)NC2=O	ZINC000226859898	242117401	/nfs/dbraw/zinc/11/74/01/242117401.db2.gz	TVPNKGADVBOUED-UHFFFAOYSA-N	-2	1	332.337	1.385	20	10		EDCDML
CC(C)O[C@@]1(CS(=O)(=O)[N-]c2ccc(O)cc2F)CCOC1	ZINC000872361615	596895348	/nfs/dbraw/zinc/89/53/48/596895348.db2.gz	JUNWQVATJPSULB-AWEZNQCLSA-N	-2	1	333.381	1.857	20	10		EDCDML
COc1cc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2[O-])ccc1O	ZINC000797819740	580981642	/nfs/dbraw/zinc/98/16/42/580981642.db2.gz	QFIJSYZSEQKSBP-UHFFFAOYSA-N	-2	1	339.325	1.605	20	10		EDCDML
COC(=O)c1cc([O-])c(F)cc1[N-]S(=O)(=O)CCOCC1CC1	ZINC000818055209	593661939	/nfs/dbraw/zinc/66/19/39/593661939.db2.gz	VDIWQANXZMAFLP-UHFFFAOYSA-N	-2	1	347.364	1.486	20	10		EDCDML
Cc1oc(C(=O)[O-])cc1S(=O)(=O)Nc1ccc(O)c(C(=O)[O-])c1	ZINC000757655248	579969584	/nfs/dbraw/zinc/96/95/84/579969584.db2.gz	KVVCOCOYUHXWHT-UHFFFAOYSA-N	-2	1	341.297	1.491	20	10		EDCDML
NC(=O)c1ccc(S(=O)(=O)[N-]c2ccc([O-])c([N+](=O)[O-])c2)cc1	ZINC000775289461	580387394	/nfs/dbraw/zinc/38/73/94/580387394.db2.gz	VBKASNIBOKJAMZ-UHFFFAOYSA-N	-2	1	337.313	1.200	20	10		EDCDML
O=C([O-])c1cc(O)ccc1[N-]S(=O)(=O)c1ccc2c(c1)COC2	ZINC000776434802	580417183	/nfs/dbraw/zinc/41/71/83/580417183.db2.gz	NHYWVKMDHRIPAG-UHFFFAOYSA-N	-2	1	335.337	1.921	20	10		EDCDML
Cc1cc(Br)c([O-])c(CN2CCO[C@H](C(=O)[O-])C2)c1	ZINC000820949299	593927285	/nfs/dbraw/zinc/92/72/85/593927285.db2.gz	MPSIPWMHVBUKLI-NSHDSACASA-N	-2	1	330.178	1.749	20	10		EDCDML
COC(=O)c1cc([O-])c(F)cc1[N-]S(=O)(=O)CCOC(C)C	ZINC000830156724	594346712	/nfs/dbraw/zinc/34/67/12/594346712.db2.gz	WSEUFMQSEMVTNT-UHFFFAOYSA-N	-2	1	335.353	1.485	20	10		EDCDML
CN(C)c1ccc([C@@H](CNC(=O)c2cncc([O-])c2)NC(=O)[O-])cc1	ZINC000828064762	594333588	/nfs/dbraw/zinc/33/35/88/594333588.db2.gz	XJLUBLKXZVAHAC-OAHLLOKOSA-N	-2	1	344.371	1.592	20	10		EDCDML
O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc(O)c(C(=O)[O-])c2)cs1	ZINC000757655191	579969582	/nfs/dbraw/zinc/96/95/82/579969582.db2.gz	JWQVCXUAKFEKRM-UHFFFAOYSA-N	-3	1	343.338	1.651	20	10		EDCDML
COc1ccc(O)c(C[N-]S(=O)(=O)c2csnc2C(=O)[O-])c1	ZINC000833733857	594918237	/nfs/dbraw/zinc/91/82/37/594918237.db2.gz	TUVCIILNFRIUBH-UHFFFAOYSA-N	-2	1	344.370	1.034	20	10		EDCDML
COC(=O)c1cc([O-])c(F)cc1[N-]S(=O)(=O)C[C@@H]1CCCOC1	ZINC000830155233	594346610	/nfs/dbraw/zinc/34/66/10/594346610.db2.gz	COLRQIMSVYFIMZ-SECBINFHSA-N	-2	1	347.364	1.486	20	10		EDCDML
CC(C)O[C@]1(CS(=O)(=O)[N-]c2ccc(O)cc2F)CCOC1	ZINC000872361616	596895541	/nfs/dbraw/zinc/89/55/41/596895541.db2.gz	JUNWQVATJPSULB-CQSZACIVSA-N	-2	1	333.381	1.857	20	10		EDCDML
Cc1cc(C(=O)N(C)Cc2ccccc2O)[n-]c2nc(=O)[n-]c(=O)c1-2	ZINC000740750562	579384501	/nfs/dbraw/zinc/38/45/01/579384501.db2.gz	WEYGQQLBLUQTQB-UHFFFAOYSA-N	-2	1	340.339	1.722	20	10		EDCDML
CN(C)c1ccc([C@H](CNC(=O)c2cncc([O-])c2)NC(=O)[O-])cc1	ZINC000828064761	594333785	/nfs/dbraw/zinc/33/37/85/594333785.db2.gz	XJLUBLKXZVAHAC-HNNXBMFYSA-N	-2	1	344.371	1.592	20	10		EDCDML
COC(=O)c1cc([O-])c(F)cc1[N-]S(=O)(=O)C[C@H]1CCCO1	ZINC000830155296	594346778	/nfs/dbraw/zinc/34/67/78/594346778.db2.gz	DXJNVXGXPOZLGS-MRVPVSSYSA-N	-2	1	333.337	1.239	20	10		EDCDML
O=C1NN(c2ccccc2)C(=O)C1=Cc1ccc(-c2nn[nH]n2)s1	ZINC000823546382	594215845	/nfs/dbraw/zinc/21/58/45/594215845.db2.gz	BZXPKLWXOQHOJD-DHZHZOJOSA-N	-2	1	338.352	1.390	20	10		EDCDML
O=C([O-])Nc1ccc(C(=O)NCCc2ccc(O)c(O)c2)c([O-])c1	ZINC000834254873	595071251	/nfs/dbraw/zinc/07/12/51/595071251.db2.gz	DHMUVJNPPBQUPM-UHFFFAOYSA-N	-2	1	332.312	1.866	20	10		EDCDML
CCO[N-]C(=O)CNC(=O)NCc1cccc(Br)c1[O-]	ZINC000845539260	595514856	/nfs/dbraw/zinc/51/48/56/595514856.db2.gz	ULIZRPSTFHZNIG-UHFFFAOYSA-N	-2	1	346.181	1.022	20	10		EDCDML
CN(C)c1cccc(S(=O)(=O)[N-]c2ccc(O)cc2C(=O)[O-])c1	ZINC000787935268	580710047	/nfs/dbraw/zinc/71/00/47/580710047.db2.gz	NEQFHNCCZDNCIM-UHFFFAOYSA-N	-2	1	336.369	1.957	20	10		EDCDML
COC(=O)Cn1cc(S(=O)(=O)[N-]c2ccc([O-])c(Cl)c2)cn1	ZINC000776748985	580427690	/nfs/dbraw/zinc/42/76/90/580427690.db2.gz	SQJFIGKSHHULQE-UHFFFAOYSA-N	-2	1	345.764	1.216	20	10		EDCDML
COC(=O)c1cc([O-])c(F)cc1[N-]S(=O)(=O)C[C@@H](OC)C1CC1	ZINC000842586957	595133484	/nfs/dbraw/zinc/13/34/84/595133484.db2.gz	SFAVCUJHKNIWDN-CYBMUJFWSA-N	-2	1	347.364	1.485	20	10		EDCDML
COCCOCCS(=O)(=O)[N-]c1cc(Cl)c([O-])cc1F	ZINC000288284349	443831823	/nfs/dbraw/zinc/83/18/23/443831823.db2.gz	RHUAQYCMKTUDHH-UHFFFAOYSA-N	-2	1	327.761	1.589	20	10		EDCDML
COc1cc([N-]S(=O)(=O)c2cc(C(=O)[O-])n(C)c2)ccc1O	ZINC000797820416	580981728	/nfs/dbraw/zinc/98/17/28/580981728.db2.gz	WQXFXONCOPYGCK-UHFFFAOYSA-N	-2	1	326.330	1.238	20	10		EDCDML
Cc1n[nH]c(C(=O)NCc2cccc(Br)c2[O-])c1[O-]	ZINC000765750229	580150670	/nfs/dbraw/zinc/15/06/70/580150670.db2.gz	CLCIVCDSVVSNPH-UHFFFAOYSA-N	-2	1	326.150	1.822	20	10		EDCDML
O=C([O-])c1cc(O)ccc1[N-]S(=O)(=O)c1cccc2c1COC2=O	ZINC000776435210	580417228	/nfs/dbraw/zinc/41/72/28/580417228.db2.gz	YTPNVCPKAKCNFE-UHFFFAOYSA-N	-2	1	349.320	1.562	20	10		EDCDML
Cc1cc(C(=O)NCc2ccc(O)c(O)c2)[n-]c2nc(=O)[n-]c(=O)c1-2	ZINC000778917067	580475565	/nfs/dbraw/zinc/47/55/65/580475565.db2.gz	UPXJYKVOLFMFQY-UHFFFAOYSA-N	-2	1	342.311	1.086	20	10		EDCDML
COc1ccc(S(=O)(=O)[N-]c2ccc([O-])c([N+](=O)[O-])c2)cn1	ZINC000795348545	580919704	/nfs/dbraw/zinc/91/97/04/580919704.db2.gz	OGLGAUBWTCRDEF-UHFFFAOYSA-N	-2	1	325.302	1.505	20	10		EDCDML
CC(=O)c1cc(Cl)cc(CN2CCO[C@H](CC(=O)[O-])C2)c1[O-]	ZINC000825946541	594287960	/nfs/dbraw/zinc/28/79/60/594287960.db2.gz	DFKXARMBXIJRAW-GFCCVEGCSA-N	-2	1	327.764	1.924	20	10		EDCDML
CN(C)c1ccc([C@@H](CNC(=O)c2ncccc2[O-])NC(=O)[O-])cc1	ZINC000828064367	594333502	/nfs/dbraw/zinc/33/35/02/594333502.db2.gz	QBOWCJIPAWVNTC-CYBMUJFWSA-N	-2	1	344.371	1.592	20	10		EDCDML
COC(=O)c1cc([O-])c(F)cc1[N-]S(=O)(=O)C[C@@H]1CCCCO1	ZINC000830156821	594346683	/nfs/dbraw/zinc/34/66/83/594346683.db2.gz	ZWIJCVSPZGZCHJ-VIFPVBQESA-N	-2	1	347.364	1.629	20	10		EDCDML
COC(=O)c1cc(S(=O)(=O)[N-]c2ccc(O)c(C(=O)[O-])c2)c[nH]1	ZINC000757653686	579969614	/nfs/dbraw/zinc/96/96/14/579969614.db2.gz	CKFXXINHQDTPHN-UHFFFAOYSA-N	-2	1	340.313	1.006	20	10		EDCDML
C[C@@H]1C(=O)N(C)CN1Cc1c([O-])ccc(C(=O)c2ccccc2)c1[O-]	ZINC000842643236	595154359	/nfs/dbraw/zinc/15/43/59/595154359.db2.gz	YJOVSFWDDKLYOU-GFCCVEGCSA-N	-2	1	340.379	1.949	20	10		EDCDML
Cn1cnc2cc(S(=O)(=O)[N-]c3ccc(O)c(C(=O)[O-])c3)ccc21	ZINC000776434446	580417198	/nfs/dbraw/zinc/41/71/98/580417198.db2.gz	GEDOIJVYQFVOJO-UHFFFAOYSA-N	-2	1	347.352	1.778	20	10		EDCDML
COC(=O)c1cc([O-])c(F)cc1[N-]S(=O)(=O)C[C@@H](OC)C(C)C	ZINC000842587036	595133591	/nfs/dbraw/zinc/13/35/91/595133591.db2.gz	UKHUYAIKFOYZSS-CYBMUJFWSA-N	-2	1	349.380	1.731	20	10		EDCDML
CC[C@@H](CS(=O)(=O)[N-]c1cc(F)c([O-])cc1C(=O)OC)OC	ZINC000817352123	593594320	/nfs/dbraw/zinc/59/43/20/593594320.db2.gz	DADLZVMGQKRFOQ-QMMMGPOBSA-N	-2	1	335.353	1.485	20	10		EDCDML
CCONC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-]	ZINC000748012917	579666753	/nfs/dbraw/zinc/66/67/53/579666753.db2.gz	PWRLGNLJXJVWDD-UHFFFAOYSA-N	-2	1	342.398	1.936	20	10		EDCDML
COC(=O)c1c[nH]nc1S(=O)(=O)[N-]c1ccc([O-])c(Cl)c1	ZINC000912525591	593102864	/nfs/dbraw/zinc/10/28/64/593102864.db2.gz	BCHHYPVKNHNPEJ-UHFFFAOYSA-N	-2	1	331.737	1.356	20	10		EDCDML
O=C([O-])c1sccc1S(=O)(=O)[N-]c1ccc(O)c(C(=O)[O-])c1	ZINC000833301307	594823008	/nfs/dbraw/zinc/82/30/08/594823008.db2.gz	WEPNOGNJOSIRPN-UHFFFAOYSA-N	-3	1	343.338	1.651	20	10		EDCDML
NC(=O)c1cccc([N-]S(=O)(=O)c2cc(F)cc(F)c2[O-])c1	ZINC000753020689	579870726	/nfs/dbraw/zinc/87/07/26/579870726.db2.gz	UHZJWJJNRGPAQX-UHFFFAOYSA-N	-2	1	328.296	1.570	20	10		EDCDML
CC(=O)c1cc(Cl)cc(CN2CCNC(=O)[C@@H]2CC(=O)[O-])c1[O-]	ZINC000825946525	594288308	/nfs/dbraw/zinc/28/83/08/594288308.db2.gz	CNUBLTATQSLBJX-LBPRGKRZSA-N	-2	1	340.763	1.023	20	10		EDCDML
CCOc1ccc(S(=O)(=O)[N-]c2ccc([O-])c([N+](=O)[O-])c2)cn1	ZINC000775289136	580387425	/nfs/dbraw/zinc/38/74/25/580387425.db2.gz	SBQNTXLQLYNAJR-UHFFFAOYSA-N	-2	1	339.329	1.895	20	10		EDCDML
Cn1cc(S(=O)(=O)[N-]c2cc(Cl)c([O-])cc2F)cc1C(N)=O	ZINC000808115075	593224337	/nfs/dbraw/zinc/22/43/37/593224337.db2.gz	NLDCNPJYJDOYQV-UHFFFAOYSA-N	-2	1	347.755	1.423	20	10		EDCDML
O=S(=O)([N-]c1ccc([O-])c(Cl)c1)c1cnn2c1OCCC2	ZINC000821190642	593986917	/nfs/dbraw/zinc/98/69/17/593986917.db2.gz	DILCLEBTLCYRLN-UHFFFAOYSA-N	-2	1	329.765	1.825	20	10		EDCDML
Cc1ccc(C(=O)N2CC(C[N-]C(=O)C(F)(F)F)C2)c(O)c1O	ZINC000831134464	594565286	/nfs/dbraw/zinc/56/52/86/594565286.db2.gz	LYRDDHREQSBNCN-UHFFFAOYSA-N	-2	1	332.278	1.157	20	10		EDCDML
O=C([O-])c1cc(O)ccc1[N-]S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1	ZINC000324696831	696801790	/nfs/dbraw/zinc/80/17/90/696801790.db2.gz	OIVOHWJWOSQDCG-UHFFFAOYSA-N	-2	1	349.324	1.061	20	10		EDCDML
O=C1NCc2ccc([N-]S(=O)(=O)c3cc(F)cc(F)c3[O-])cc21	ZINC000821169130	593981539	/nfs/dbraw/zinc/98/15/39/593981539.db2.gz	RJSHOANKCVPOIH-UHFFFAOYSA-N	-2	1	340.307	1.715	20	10		EDCDML
CCn1cc(S(=O)(=O)[N-]c2ccc([O-])cc2F)c([N+](=O)[O-])n1	ZINC000758168749	579976074	/nfs/dbraw/zinc/97/60/74/579976074.db2.gz	FMLMUCMDZYHPPO-UHFFFAOYSA-N	-2	1	330.297	1.457	20	10		EDCDML
CC(=O)c1cc(Cl)cc(CN2CCNC(=O)[C@H]2CC(=O)[O-])c1[O-]	ZINC000825946524	594288324	/nfs/dbraw/zinc/28/83/24/594288324.db2.gz	CNUBLTATQSLBJX-GFCCVEGCSA-N	-2	1	340.763	1.023	20	10		EDCDML
COC(=O)c1cc([O-])c(F)cc1[N-]S(=O)(=O)C[C@H]1CCCOC1	ZINC000830155235	594346590	/nfs/dbraw/zinc/34/65/90/594346590.db2.gz	COLRQIMSVYFIMZ-VIFPVBQESA-N	-2	1	347.364	1.486	20	10		EDCDML
O=C1Cc2cc([N-]S(=O)(=O)c3cc(F)cc(F)c3[O-])ccc2N1	ZINC000753018149	579870715	/nfs/dbraw/zinc/87/07/15/579870715.db2.gz	UERBUMFYNUYNTJ-UHFFFAOYSA-N	-2	1	340.307	1.966	20	10		EDCDML