smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc(C)c(S(=O)(=O)[N-]c2cc(C(=O)[O-])cnc2N2CCCCCCC2)cc1C	ZINC000064844035	568971836	/nfs/dbraw/zinc/97/18/36/568971836.db2.gz	SVOBSJVWBNMDNE-UHFFFAOYSA-N	-2	0	431.558	4.276	50	0		IIAARL
O=C([O-])c1sccc1S(=O)(=O)[N-]c1ccc(Cc2nc3ccccc3s2)cc1	ZINC000012806971	526413270	/nfs/dbraw/zinc/41/32/70/526413270.db2.gz	JSTCLCOTOPTROS-UHFFFAOYSA-N	-2	0	430.532	4.448	50	0		IIAARL
Cc1ccc(C)c(S(=O)(=O)[N-]c2nc3ccccc3nc2Nc2ccc(C(=O)[O-])cc2)c1	ZINC000002414819	569301411	/nfs/dbraw/zinc/30/14/11/569301411.db2.gz	WYFQYJGTIAGQDQ-UHFFFAOYSA-N	-2	0	448.504	4.489	50	0		IIAARL
O=C([O-])c1ccc(-c2cc(C(=O)[O-])c3c(n[nH]c3-c3ccc(Br)cc3)n2)cc1	ZINC000020492202	526357799	/nfs/dbraw/zinc/35/77/99/526357799.db2.gz	GPBHKSYRKUSZQE-UHFFFAOYSA-N	-2	0	438.237	4.451	50	0		IIAARL
CCCCN(CC)c1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1cc(Cl)ccc1OC	ZINC000033254005	557327708	/nfs/dbraw/zinc/32/77/08/557327708.db2.gz	GDRCTHINPYFOEF-UHFFFAOYSA-N	-2	0	440.949	4.474	50	0		IIAARL
Cc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2Nc2cccc(C(=O)[O-])c2)c(C)c1	ZINC000002425142	569302477	/nfs/dbraw/zinc/30/24/77/569302477.db2.gz	SUCANYWABICUEC-UHFFFAOYSA-N	-2	0	448.504	4.489	50	0		IIAARL
CCCC(=O)Nc1ccc(Cc2ccc(NC(=O)CCC)c(C(=O)[O-])c2)cc1C(=O)[O-]	ZINC000009108869	556247100	/nfs/dbraw/zinc/24/71/00/556247100.db2.gz	XQORHADFFBBATL-UHFFFAOYSA-N	-2	0	426.469	4.151	50	0		IIAARL
COc1ccc(C(c2c([O-])c3ccccc3oc2=O)c2c([O-])c3ccccc3oc2=O)cc1	ZINC000004179475	562942519	/nfs/dbraw/zinc/94/25/19/562942519.db2.gz	CMEFNVYVKZNNGL-UHFFFAOYSA-N	-2	0	442.423	4.499	50	0	biogenic	IIAARL
CCCCN(Cc1ccccc1)c1ncc([N-]S(=O)(=O)c2cccs2)cc1C(=O)[O-]	ZINC000035397573	520543922	/nfs/dbraw/zinc/54/39/22/520543922.db2.gz	FCGOTHWMHREREB-UHFFFAOYSA-N	-2	0	445.566	4.449	50	0		IIAARL
O=C([O-])CC1(CC(=O)Nc2ccccc2S(=O)(=O)[N-]c2ccccc2)CCCCC1	ZINC000029006756	556465288	/nfs/dbraw/zinc/46/52/88/556465288.db2.gz	KTFZVWATFCZFAO-UHFFFAOYSA-N	-2	0	430.526	4.241	50	0		IIAARL
CCN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2cc(F)ccc2F)cc1C(=O)[O-]	ZINC000033253330	557327702	/nfs/dbraw/zinc/32/77/02/557327702.db2.gz	VHIKEGPQEXURET-UHFFFAOYSA-N	-2	0	446.475	4.490	50	0		IIAARL
Cc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2Nc2ccc(C(=O)[O-])cc2)c(C)c1	ZINC000002408274	569300335	/nfs/dbraw/zinc/30/03/35/569300335.db2.gz	JMURAVVKUNDUFE-UHFFFAOYSA-N	-2	0	448.504	4.489	50	0		IIAARL
Cc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2Nc2ccc(C(=O)[O-])cc2)cc1	ZINC000003146437	569440908	/nfs/dbraw/zinc/44/09/08/569440908.db2.gz	QDQSHWYDGZAZAV-UHFFFAOYSA-N	-2	0	434.477	4.181	50	0		IIAARL
CCOC(=O)C1C/C(=C/c2ccc(C(=O)[O-])cc2)C(=O)/C(=C\c2ccc(C(=O)[O-])cc2)C1	ZINC000096315903	520547292	/nfs/dbraw/zinc/54/72/92/520547292.db2.gz	WTYUUMHLQSLPIT-YZLQMOBTSA-N	-2	0	434.444	4.092	50	0		IIAARL
C[C@H]1CCCN(c2ncc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(Cl)c(Cl)c2)C1	ZINC000064843866	568971864	/nfs/dbraw/zinc/97/18/64/568971864.db2.gz	GDGPMCSBRKVOKK-NSHDSACASA-N	-2	0	444.340	4.124	50	0		IIAARL
Cc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2Nc2ccc(C(=O)[O-])cc2)cc1C	ZINC000006023688	569584269	/nfs/dbraw/zinc/58/42/69/569584269.db2.gz	SCIFYRMRRWAEDL-UHFFFAOYSA-N	-2	0	448.504	4.489	50	0		IIAARL
O=C([O-])c1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3)ccc2Cl)cc1	ZINC000006076092	568821023	/nfs/dbraw/zinc/82/10/23/568821023.db2.gz	QBHBOXMMKPGXQE-UHFFFAOYSA-N	-2	0	430.869	4.091	50	0		IIAARL
Cc1cc(C)c(S(=O)(=O)[N-]c2cc(C(=O)[O-])cnc2N(C)Cc2ccccc2)cc1C	ZINC000064843742	568971840	/nfs/dbraw/zinc/97/18/40/568971840.db2.gz	OXEBTFJLQDWRLD-UHFFFAOYSA-N	-2	0	439.537	4.142	50	0		IIAARL
COCCOc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2Oc2ccccc2)cc1	ZINC000058306855	556779027	/nfs/dbraw/zinc/77/90/27/556779027.db2.gz	IUAFHNQKEOLLLV-UHFFFAOYSA-N	-2	0	443.477	4.003	50	0		IIAARL
COc1ccc(Cl)cc1S(=O)(=O)[N-]c1ccc(N2CCCCCC2)cc1C(=O)[O-]	ZINC000033007306	556655769	/nfs/dbraw/zinc/65/57/69/556655769.db2.gz	OIRSYNSMVJNZEQ-UHFFFAOYSA-N	-2	0	438.933	4.228	50	0		IIAARL
CCCCN(C)c1ccc([N-]S(=O)(=O)c2cc(Cl)ccc2OC)cc1C(=O)[O-]	ZINC000033253362	556893792	/nfs/dbraw/zinc/89/37/92/556893792.db2.gz	AAWJQZIPNDFYFA-UHFFFAOYSA-N	-2	0	426.922	4.084	50	0		IIAARL
CCCN(CCC)c1ccc([N-]S(=O)(=O)c2cc(Cl)ccc2OC)cc1C(=O)[O-]	ZINC000033253497	556893986	/nfs/dbraw/zinc/89/39/86/556893986.db2.gz	QSPKIMZMRCQCDD-UHFFFAOYSA-N	-2	0	440.949	4.474	50	0		IIAARL
Cc1cccc(NC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(Cl)c(C(=O)[O-])c2)c1	ZINC000023425980	557092168	/nfs/dbraw/zinc/09/21/68/557092168.db2.gz	LZDAYJIZYRRHJY-UHFFFAOYSA-N	-2	0	444.896	4.400	50	0		IIAARL
COc1cc(OC)cc(C(=O)Nc2cccc(Oc3ccc(C(=O)[O-])c(C(=O)[O-])c3)c2)c1	ZINC000001022656	568653164	/nfs/dbraw/zinc/65/31/64/568653164.db2.gz	WLDPWZNGPXSFDI-UHFFFAOYSA-N	-2	0	437.404	4.145	50	0	biogenic	IIAARL
CCCCCCn1c2ccccc2c([O-])c(C(=O)NC2C(=O)c3ccccc3N=C2[O-])c1=O	ZINC000299738168	569408506	/nfs/dbraw/zinc/40/85/06/569408506.db2.gz	DPNMJRKLXKDCMJ-UHFFFAOYSA-N	-2	0	447.491	4.499	50	0		IIAARL
Cc1cc([O-])c(CC(Cc2c([O-])cc(C)oc2=O)c2ccc(Cl)c(Cl)c2)c(=O)o1	ZINC000016756402	556639202	/nfs/dbraw/zinc/63/92/02/556639202.db2.gz	BDULVGZZFNQLJC-UHFFFAOYSA-N	-2	0	437.275	4.497	50	0		IIAARL
CC(C)n1nccc1[C@@H](CC(=O)[O-])c1c(O)ccc(C(=O)c2ccc(Cl)cc2)c1[O-]	ZINC000524733183	569127111	/nfs/dbraw/zinc/12/71/11/569127111.db2.gz	CJMUFSQSXYFIEQ-MRXNPFEDSA-N	-2	0	428.872	4.366	50	0		IIAARL
O=c1oc2ccccc2c([O-])c1C(c1cccc(O)c1)c1c([O-])c2ccccc2oc1=O	ZINC000009779139	562976849	/nfs/dbraw/zinc/97/68/49/562976849.db2.gz	YCWLCPHVNHMAEQ-UHFFFAOYSA-N	-2	0	428.396	4.196	50	0	biogenic	IIAARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1ccco1)c1c(C)[n-]n(-c2ccccc2)c1=O	ZINC000138165047	568932477	/nfs/dbraw/zinc/93/24/77/568932477.db2.gz	VBHSXXHEDAKLNO-UHFFFAOYSA-N	-2	0	426.476	4.035	50	0		IIAARL
COC(=O)C[C@@H](c1ccc(-c2ccc(C(=O)[O-])cc2)o1)c1c([O-])c2ccccc2oc1=O	ZINC000217677727	569451531	/nfs/dbraw/zinc/45/15/31/569451531.db2.gz	QFTSWDBXYCJTMW-INIZCTEOSA-N	-2	0	434.400	4.152	50	0	biogenic	IIAARL
O=c1[nH]c2ccccc2c([O-])c1C(c1ccc(F)cc1)c1c([O-])c2ccccc2[nH]c1=O	ZINC000009190012	556252678	/nfs/dbraw/zinc/25/26/78/556252678.db2.gz	KWZFMGZDBLVYKF-UHFFFAOYSA-N	-2	0	428.419	4.100	50	0		IIAARL
COc1cccc(C(c2c([O-])c3ccccc3oc2=O)c2c([O-])c3ccccc3oc2=O)c1	ZINC000004209016	562942712	/nfs/dbraw/zinc/94/27/12/562942712.db2.gz	UNBKYLFATLEILA-UHFFFAOYSA-N	-2	0	442.423	4.499	50	0	biogenic	IIAARL
Cc1cccc(S(=O)(=O)[N-]c2nc3ccccc3nc2Nc2cccc(C(=O)[O-])c2)c1	ZINC000002345698	555770552	/nfs/dbraw/zinc/77/05/52/555770552.db2.gz	WMOMRTBRBCLZCA-UHFFFAOYSA-N	-2	0	434.477	4.181	50	0		IIAARL
Cc1ccc2nc(-c3ccc([N-]S(=O)(=O)c4cc(C(=O)[O-])n(C)c4)cc3)sc2c1	ZINC000032765594	556332883	/nfs/dbraw/zinc/33/28/83/556332883.db2.gz	LUDJLMPCBNWLOW-UHFFFAOYSA-N	-2	0	427.507	4.109	50	0		IIAARL
COc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(NCc2ccccc2)c(Cl)c1	ZINC000072275405	556455099	/nfs/dbraw/zinc/45/50/99/556455099.db2.gz	GMGQFPHHQNTLPS-UHFFFAOYSA-N	-2	0	446.912	4.460	50	0		IIAARL
O=c1oc2ccccc2c([O-])c1C(c1ccc(O)cc1)c1c([O-])c2ccccc2oc1=O	ZINC000101040277	557215028	/nfs/dbraw/zinc/21/50/28/557215028.db2.gz	CIFQMYGGABFTLD-UHFFFAOYSA-N	-2	0	428.396	4.196	50	0	biogenic	IIAARL
Cc1cc(S(=O)(=O)[N-]c2ccccc2[N-]S(=O)(=O)c2ccc(F)cc2)c(C)s1	ZINC000012630719	525422859	/nfs/dbraw/zinc/42/28/59/525422859.db2.gz	MRJNDFNWDQFFCU-UHFFFAOYSA-N	-2	0	440.543	4.106	50	0		IIAARL
Cc1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(C)cc3C(=O)[O-])c2)c(C(=O)[O-])c1	ZINC000013108179	556461728	/nfs/dbraw/zinc/46/17/28/556461728.db2.gz	WIWUKVPAJZLOCF-UHFFFAOYSA-N	-2	0	432.432	4.204	50	0		IIAARL
O=C([O-])C1(CC(=O)Nc2ccccc2S(=O)(=O)[N-]c2ccccc2)CCCCCC1	ZINC000013469697	556507437	/nfs/dbraw/zinc/50/74/37/556507437.db2.gz	JLQWCOHOKRJNJW-UHFFFAOYSA-N	-2	0	430.526	4.241	50	0		IIAARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccccc1	ZINC000017720700	556679115	/nfs/dbraw/zinc/67/91/15/556679115.db2.gz	NQILIQDJMSNNHL-UHFFFAOYSA-N	-2	0	436.515	4.442	50	0		IIAARL
Cc1[n-]n(-c2ccccn2)c(=O)c1C(c1c(C)[n-]n(-c2ccccn2)c1=O)c1ccccc1	ZINC000009144888	569507408	/nfs/dbraw/zinc/50/74/08/569507408.db2.gz	MZSQSIKYXRERNL-UHFFFAOYSA-N	-2	0	438.491	4.056	50	0		IIAARL
CCN(Cc1ccccc1)c1ncc([N-]S(=O)(=O)c2ccccc2Cl)cc1C(=O)[O-]	ZINC000035397232	521376321	/nfs/dbraw/zinc/37/63/21/521376321.db2.gz	DPQHWBIPRNGGSQ-UHFFFAOYSA-N	-2	0	445.928	4.261	50	0		IIAARL
Cc1cc(-c2ccc(NC(=O)CCCC(=O)[O-])c(C)c2)ccc1NC(=O)CCCC(=O)[O-]	ZINC000016320058	526042044	/nfs/dbraw/zinc/04/20/44/526042044.db2.gz	MJYRPRFCUNUXIH-UHFFFAOYSA-N	-2	0	440.496	4.357	50	0		IIAARL
O=S(=O)([N-]c1ccccc1S(=O)(=O)[N-]c1ccccc1)c1ccc2c(c1)CCCC2	ZINC000012548607	527254563	/nfs/dbraw/zinc/25/45/63/527254563.db2.gz	CZRHODRKKBLMPV-UHFFFAOYSA-N	-2	0	442.562	4.167	50	0		IIAARL
O=C([O-])c1cc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)c(Br)s1	ZINC000032585656	556405147	/nfs/dbraw/zinc/40/51/47/556405147.db2.gz	KBRITTNMHKOEDQ-UHFFFAOYSA-N	-2	0	430.223	4.028	50	0		IIAARL
O=C([O-])c1csc(S(=O)(=O)[N-]c2ccc3[nH]c(-c4ccccc4Cl)nc3c2)c1	ZINC000072027213	556761062	/nfs/dbraw/zinc/76/10/62/556761062.db2.gz	FAPHLZBUCRHHPB-UHFFFAOYSA-N	-2	0	433.898	4.444	50	0		IIAARL
CCOC(=O)C1C/C(=C\c2ccc(C(=O)[O-])cc2)C(=O)/C(=C/c2ccc(C(=O)[O-])cc2)C1	ZINC000096315904	557776104	/nfs/dbraw/zinc/77/61/04/557776104.db2.gz	WTYUUMHLQSLPIT-AYKLPDECSA-N	-2	0	434.444	4.092	50	0		IIAARL
CC(C)c1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])cnc2N2CCCCCCC2)cc1	ZINC000064844021	568971790	/nfs/dbraw/zinc/97/17/90/568971790.db2.gz	REJHIJFPPAVKNI-UHFFFAOYSA-N	-2	0	431.558	4.475	50	0		IIAARL
COC(=O)C[C@@H](c1cc2ccccc2[nH]c1=O)c1c(O)ccc(C(=O)c2ccccc2)c1[O-]	ZINC000253623811	569284569	/nfs/dbraw/zinc/28/45/69/569284569.db2.gz	MXJIXFLHOJNBQI-SFHVURJKSA-N	-2	0	443.455	4.278	50	0	biogenic	IIAARL
CC/C(=C(/CC)c1ccc(OP(=O)([O-])[O-])cc1)c1ccc(OP(=O)([O-])[O-])cc1	ZINC000001531012	555702907	/nfs/dbraw/zinc/70/29/07/555702907.db2.gz	NLORYLAYLIXTID-ISLYRVAYSA-N	-4	0	428.314	4.360	50	0	in-man	IIAARL
O=C([O-])c1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3)ccc2Cl)c1	ZINC000006073413	556073555	/nfs/dbraw/zinc/07/35/55/556073555.db2.gz	GWBNCDFIBFXWOQ-UHFFFAOYSA-N	-2	0	430.869	4.091	50	0		IIAARL
CCCc1cc2c(cc1[O-])oc(COCC(=O)[O-])c(-c1nc3ccccc3s1)c2=O	ZINC000001155565	562920645	/nfs/dbraw/zinc/92/06/45/562920645.db2.gz	QICRAZJGPNUXLJ-UHFFFAOYSA-N	-2	0	425.462	4.329	50	0		IIAARL
O=C([O-])c1ccc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)cc(-c5ccc(O)cc5)oc4c32)cc1	ZINC000217801909	569453558	/nfs/dbraw/zinc/45/35/58/569453558.db2.gz	PGRLXHDKGGWCME-INIZCTEOSA-N	-2	0	444.395	4.010	50	0	biogenic	IIAARL
CC(C)CN(CC(C)C)c1ncc([N-]S(=O)(=O)c2ccc(Cl)s2)cc1C(=O)[O-]	ZINC000035397517	519713611	/nfs/dbraw/zinc/71/36/11/519713611.db2.gz	GPISBBOKAPZJMG-UHFFFAOYSA-N	-2	0	445.994	4.414	50	0		IIAARL
Cc1cc(S(=O)(=O)[N-]c2ccc3nc(Cc4ccccc4)oc3c2)sc1C(=O)[O-]	ZINC000170661176	569192474	/nfs/dbraw/zinc/19/24/74/569192474.db2.gz	UBVOMCJLTUKIGZ-UHFFFAOYSA-N	-2	0	428.491	4.288	50	0		IIAARL
Cc1ccc(C(=O)[O-])cc1NC(=O)c1cccc(C(=O)Nc2cc(C(=O)[O-])ccc2C)c1	ZINC000001208592	555681581	/nfs/dbraw/zinc/68/15/81/555681581.db2.gz	WYYBGYRMWUDKDN-UHFFFAOYSA-N	-2	0	432.432	4.204	50	0		IIAARL
CN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2cc(F)ccc2F)cc1C(=O)[O-]	ZINC000033253475	556893734	/nfs/dbraw/zinc/89/37/34/556893734.db2.gz	QKOWOGKKIAOGNX-UHFFFAOYSA-N	-2	0	432.448	4.100	50	0		IIAARL
O=C([O-])c1cnc(N2CCCCCC2)c([N-]S(=O)(=O)c2ccc(Cl)c(Cl)c2)c1	ZINC000064843803	568971674	/nfs/dbraw/zinc/97/16/74/568971674.db2.gz	NSXJEJOYIOMJRJ-UHFFFAOYSA-N	-2	0	444.340	4.268	50	0		IIAARL
COC(=O)C[C@H](c1ccc(-c2ccc(C(=O)[O-])cc2)o1)c1c([O-])c2ccccc2oc1=O	ZINC000217677628	569451490	/nfs/dbraw/zinc/45/14/90/569451490.db2.gz	QFTSWDBXYCJTMW-MRXNPFEDSA-N	-2	0	434.400	4.152	50	0	biogenic	IIAARL
CC(C)CN(CC(C)C)c1ncc([N-]S(=O)(=O)c2ccccc2Cl)cc1C(=O)[O-]	ZINC000035397524	519713587	/nfs/dbraw/zinc/71/35/87/519713587.db2.gz	REUWHJRJHNNURS-UHFFFAOYSA-N	-2	0	439.965	4.352	50	0		IIAARL
CCCCN(CC)c1ccc([N-]S(=O)(=O)c2cc(Cl)ccc2OC)cc1C(=O)[O-]	ZINC000033253563	556893968	/nfs/dbraw/zinc/89/39/68/556893968.db2.gz	BYTCOMCMZYNFJN-UHFFFAOYSA-N	-2	0	440.949	4.474	50	0		IIAARL
O=C([O-])c1ccc(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(F)cc2)cc1	ZINC000002394824	562927400	/nfs/dbraw/zinc/92/74/00/562927400.db2.gz	PIULBZSENAIQJZ-UHFFFAOYSA-N	-2	0	438.440	4.012	50	0		IIAARL
O=C([O-])c1ccc([C@H]2CC(=O)Oc3cc([O-])c4c(=O)cc(-c5ccc(O)cc5)oc4c32)cc1	ZINC000217801976	569453551	/nfs/dbraw/zinc/45/35/51/569453551.db2.gz	PGRLXHDKGGWCME-MRXNPFEDSA-N	-2	0	444.395	4.010	50	0	biogenic	IIAARL
O=C([O-])c1ccc(Oc2cccc(Oc3ccc(C(=O)[O-])c(C(=O)[O-])c3)c2)cc1C(=O)[O-]	ZINC000003147034	557144579	/nfs/dbraw/zinc/14/45/79/557144579.db2.gz	GQUSLIBGUTZKJZ-UHFFFAOYSA-N	-4	0	438.344	4.064	50	0		IIAARL
CC(C)Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])cnc2N2CCC[C@H](C)C2)cc1	ZINC000064843832	568971754	/nfs/dbraw/zinc/97/17/54/568971754.db2.gz	QNUYMXXICMUNJA-INIZCTEOSA-N	-2	0	431.558	4.015	50	0		IIAARL
O=S(=O)([N-]c1ccccc1[N-]S(=O)(=O)c1ccc(F)cc1)c1ccc(Cl)s1	ZINC000009128389	569505391	/nfs/dbraw/zinc/50/53/91/569505391.db2.gz	GKNZYHSUDKEVGZ-UHFFFAOYSA-N	-2	0	446.934	4.142	50	0		IIAARL
O=S(=O)([N-]c1ccccc1[N-]S(=O)(=O)c1cccc(Cl)c1)c1ccc(F)cc1	ZINC000012605355	527255094	/nfs/dbraw/zinc/25/50/94/527255094.db2.gz	FRJHGVFMXBSCOW-UHFFFAOYSA-N	-2	0	440.905	4.081	50	0		IIAARL
COc1cc(OC)c([N-]S(=O)(=O)c2cc(C(=O)[O-])c(Cl)cc2Cl)cc1Cl	ZINC000003251851	555909019	/nfs/dbraw/zinc/90/90/19/555909019.db2.gz	GZRALVIQOKBQGS-UHFFFAOYSA-N	-2	0	440.688	4.163	50	0		IIAARL
O=C([O-])c1ccc(Oc2cccc(NC(=O)c3cc(Br)co3)c2)cc1C(=O)[O-]	ZINC000008417785	556167696	/nfs/dbraw/zinc/16/76/96/556167696.db2.gz	CEUFTIXSEFZUGF-UHFFFAOYSA-N	-2	0	446.209	4.483	50	0		IIAARL
O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc(Cl)c(Cl)c2)c(Br)s1	ZINC000032585554	556405131	/nfs/dbraw/zinc/40/51/31/556405131.db2.gz	UGUIGLVPAHDIPO-UHFFFAOYSA-N	-2	0	431.116	4.316	50	0		IIAARL
Cc1c(C(=O)[O-])sc2nc3c(Cl)cc(C(=O)c4cc(Cl)ccc4[O-])cn3c(=O)c12	ZINC000023883294	557123868	/nfs/dbraw/zinc/12/38/68/557123868.db2.gz	IJQWGJONATZWTQ-UHFFFAOYSA-N	-2	0	449.271	4.159	50	0		IIAARL
COc1ccc(OC)c(S(=O)(=O)[N-]c2cc3c(C(=O)[O-])c(C)oc3c3ccccc23)c1	ZINC000011851831	556661516	/nfs/dbraw/zinc/66/15/16/556661516.db2.gz	OUHKSEIEGUHTSO-UHFFFAOYSA-N	-2	0	441.461	4.411	50	0		IIAARL
COc1ccccc1C(c1c([O-])c2ccccc2oc1=O)c1c([O-])c2ccccc2oc1=O	ZINC000010013971	562978245	/nfs/dbraw/zinc/97/82/45/562978245.db2.gz	AGVFKBGSCZJNOY-UHFFFAOYSA-N	-2	0	442.423	4.499	50	0	biogenic	IIAARL
COC(=O)C[C@H](c1cc2ccccc2[nH]c1=O)c1c(O)ccc(C(=O)c2ccccc2)c1[O-]	ZINC000253623810	569284561	/nfs/dbraw/zinc/28/45/61/569284561.db2.gz	MXJIXFLHOJNBQI-GOSISDBHSA-N	-2	0	443.455	4.278	50	0	biogenic	IIAARL
COc1ccc(Cl)cc1S(=O)(=O)[N-]c1cc(C(=O)[O-])ccc1N1CCC[C@@H](C)C1	ZINC000032971137	556589108	/nfs/dbraw/zinc/58/91/08/556589108.db2.gz	RUMGFQZNIMJRIO-CYBMUJFWSA-N	-2	0	438.933	4.084	50	0		IIAARL
CCCCN(C)c1ncc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1	ZINC000064843620	568971526	/nfs/dbraw/zinc/97/15/26/568971526.db2.gz	QCXSOKSOPPPEIN-UHFFFAOYSA-N	-2	0	432.329	4.124	50	0		IIAARL
C[C@@H]1CCCN(c2ncc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccc(Cl)c(Cl)c2)C1	ZINC000064843861	568971851	/nfs/dbraw/zinc/97/18/51/568971851.db2.gz	GDGPMCSBRKVOKK-LLVKDONJSA-N	-2	0	444.340	4.124	50	0		IIAARL
CCCCN(CC)c1ncc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(CC(C)C)cc1	ZINC000064843962	568971878	/nfs/dbraw/zinc/97/18/78/568971878.db2.gz	LVLPOUICIQSRQZ-UHFFFAOYSA-N	-2	0	433.574	4.406	50	0		IIAARL
CC(C)Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])cnc2N2CCC(C)CC2)cc1	ZINC000064843714	568971807	/nfs/dbraw/zinc/97/18/07/568971807.db2.gz	WEYFQRVNGTXUKI-UHFFFAOYSA-N	-2	0	431.558	4.015	50	0		IIAARL
CC(C)n1nccc1[C@H](CC(=O)[O-])c1c(O)ccc(C(=O)c2ccc(Cl)cc2)c1[O-]	ZINC000524733182	569127104	/nfs/dbraw/zinc/12/71/04/569127104.db2.gz	CJMUFSQSXYFIEQ-INIZCTEOSA-N	-2	0	428.872	4.366	50	0		IIAARL
O=C([O-])CC1(CC(=O)Nc2ccccc2[N-]S(=O)(=O)c2cccs2)CCCCC1	ZINC000012739467	527568179	/nfs/dbraw/zinc/56/81/79/527568179.db2.gz	YROQZVVODOFSAE-UHFFFAOYSA-N	-2	0	436.555	4.303	50	0		IIAARL
Cc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2Nc2cccc(C(=O)[O-])c2)cc1	ZINC000000754646	555553800	/nfs/dbraw/zinc/55/38/00/555553800.db2.gz	IGZWBYQSQLIIJW-UHFFFAOYSA-N	-2	0	434.477	4.181	50	0		IIAARL
Cc1ccc(C)c(S(=O)(=O)[N-]c2nc3ccccc3nc2Nc2cccc(C(=O)[O-])c2)c1	ZINC000016955824	556650402	/nfs/dbraw/zinc/65/04/02/556650402.db2.gz	XVAZOHACHNJIRI-UHFFFAOYSA-N	-2	0	448.504	4.489	50	0		IIAARL
O=C([O-])c1cccc([N-]S(=O)(=O)c2csc(-c3ccc(Br)cc3)n2)c1	ZINC000058178726	556769944	/nfs/dbraw/zinc/76/99/44/556769944.db2.gz	JQWZGXVHNGVOHA-UHFFFAOYSA-N	-2	0	439.312	4.072	50	0		IIAARL
Cc1cc(C)c(S(=O)(=O)[N-]c2cc(C(=O)[O-])cnc2N(C)Cc2ccccc2)c(C)c1	ZINC000064843738	568971730	/nfs/dbraw/zinc/97/17/30/568971730.db2.gz	JHDPMCDYWRTVKW-UHFFFAOYSA-N	-2	0	439.537	4.142	50	0		IIAARL
O=C([O-])c1cc([N-]S(=O)(=O)c2ccc(Br)s2)cc(C(F)(F)F)c1	ZINC000057769710	569441298	/nfs/dbraw/zinc/44/12/98/569441298.db2.gz	GYGRUFHWGGYFTJ-UHFFFAOYSA-N	-2	0	430.223	4.028	50	0		IIAARL
CC(C)Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])cnc2N2CCC[C@@H](C)C2)cc1	ZINC000064843829	568971858	/nfs/dbraw/zinc/97/18/58/568971858.db2.gz	QNUYMXXICMUNJA-MRXNPFEDSA-N	-2	0	431.558	4.015	50	0		IIAARL
Cc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2Nc2cccc(C(=O)[O-])c2)cc1C	ZINC000006088362	569584328	/nfs/dbraw/zinc/58/43/28/569584328.db2.gz	DSVALLCUITURJW-UHFFFAOYSA-N	-2	0	448.504	4.489	50	0		IIAARL
COc1ccc(/C=C/C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc2c(c1)OC1(CCCCC1)O2	ZINC000012551952	523400762	/nfs/dbraw/zinc/40/07/62/523400762.db2.gz	QJALKZCHHBGVNN-UXBLZVDNSA-N	-2	0	445.493	4.025	50	0		IIAARL
Cc1ccc(S(=O)(=O)N=S(c2ccc(C(=O)[O-])cc2)c2ccc(C(=O)[O-])cc2)cc1	ZINC000006161610	556078946	/nfs/dbraw/zinc/07/89/46/556078946.db2.gz	HHXVRNUNNMPJFW-UHFFFAOYSA-N	-2	0	443.502	4.000	50	0		IIAARL
COc1ccc(Cl)cc1S(=O)(=O)[N-]c1ccc(N2CCC(C)CC2)c(C(=O)[O-])c1	ZINC000033253438	556893686	/nfs/dbraw/zinc/89/36/86/556893686.db2.gz	ASXJRCFBIRWIFE-UHFFFAOYSA-N	-2	0	438.933	4.084	50	0		IIAARL
O=c1oc2ccccc2c([O-])c1C(c1ccccc1O)c1c([O-])c2ccccc2oc1=O	ZINC000008681869	562961680	/nfs/dbraw/zinc/96/16/80/562961680.db2.gz	ORNXNKHIVJLHEW-UHFFFAOYSA-N	-2	0	428.396	4.196	50	0	biogenic	IIAARL
CCCCN(c1ccccc1C(=O)[O-])S(=O)(=O)c1cc(Cl)c(Cl)c(C(=O)[O-])c1	ZINC000170617697	569146931	/nfs/dbraw/zinc/14/69/31/569146931.db2.gz	QCZOIDXQUFNXIE-UHFFFAOYSA-N	-2	0	446.308	4.385	50	0		IIAARL
Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])cc(C(F)(F)F)c2)c(Br)c1	ZINC000057769629	569441290	/nfs/dbraw/zinc/44/12/90/569441290.db2.gz	RDMLDKOPTBXAQX-UHFFFAOYSA-N	-2	0	438.221	4.275	50	0		IIAARL
CCN(Cc1ccccc1)c1ncc(C(=O)[O-])cc1[N-]S(=O)(=O)c1cc(C)cc(C)c1	ZINC000035479647	521377055	/nfs/dbraw/zinc/37/70/55/521377055.db2.gz	CRTGQTMGIOMLIP-UHFFFAOYSA-N	-2	0	439.537	4.224	50	0		IIAARL
O=C([O-])c1cccc(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(F)cc2)c1	ZINC000002376361	555773683	/nfs/dbraw/zinc/77/36/83/555773683.db2.gz	FNXXASXJBSNEEE-UHFFFAOYSA-N	-2	0	438.440	4.012	50	0		IIAARL
CCCCN(C)c1ccc([N-]S(=O)(=O)c2ccc(Br)s2)cc1C(=O)[O-]	ZINC000032962049	556580055	/nfs/dbraw/zinc/58/00/55/556580055.db2.gz	DGNAISBQIJHSQA-UHFFFAOYSA-N	-2	0	447.376	4.246	50	0		IIAARL
COc1ccc(Cl)cc1S(=O)(=O)[N-]c1cc(C(=O)[O-])ccc1N1CCC[C@H](C)C1	ZINC000032971138	556589084	/nfs/dbraw/zinc/58/90/84/556589084.db2.gz	RUMGFQZNIMJRIO-ZDUSSCGKSA-N	-2	0	438.933	4.084	50	0		IIAARL
CCCCN(C)c1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(Br)s1	ZINC000032971098	556589134	/nfs/dbraw/zinc/58/91/34/556589134.db2.gz	OCFWPGVZQGXWOA-UHFFFAOYSA-N	-2	0	447.376	4.246	50	0		IIAARL
COc1cc(C(=O)[O-])c(F)cc1[N-]S(=O)(=O)c1ccc(Cl)cc1C(F)(F)F	ZINC000095439173	569366640	/nfs/dbraw/zinc/36/66/40/569366640.db2.gz	PYHOCZLHHMNTPR-UHFFFAOYSA-N	-2	0	427.759	4.006	50	0		IIAARL