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(/C=C\c1c(Cl)cccc1Cl)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	ZINC000033678627	527653522	/nfs/dbraw/zinc/65/35/22/527653522.db2.gz	XBONSSBZIFKIAN-HJWRWDBZSA-N	-1	0	454.360	4.903	10	0		JJAERM
CCOc1ccc(NC(=O)CS(=O)(=O)c2nc(-c3cccc(OC)c3)[n-]c2-c2ccccc2)cc1	ZINC000006150572	554512129	/nfs/dbraw/zinc/51/21/29/554512129.db2.gz	VKHFJBLJVBBMGI-UHFFFAOYSA-N	-1	0	491.569	4.563	10	0		JJAERM
CC(C)(C)c1cc2c(cc1O)CC[C@](C)(COc1ccc(C[C@@H]3SC(=O)[N-]C3=O)cc1)O2	ZINC000027425401	563043817	/nfs/dbraw/zinc/04/38/17/563043817.db2.gz	KMCXNGXUURGATQ-SQJMNOBHSA-N	-1	0	455.576	4.747	10	0		JJAERM
CC(C)(C)OC(=O)N1C[C@@H](CCNC(=O)OCC2c3ccccc3-c3ccccc32)C[C@@H]1C(=O)[O-]	ZINC000098209762	569750723	/nfs/dbraw/zinc/75/07/23/569750723.db2.gz	LFJMJOJQSNXENI-GAJHUEQPSA-N	-1	0	480.561	4.625	10	0		JJAERM
Cc1cccc(N2CCN(c3ncc(NC(=O)c4cccc(Cl)c4)cc3C(=O)[O-])C[C@H]2C)c1	ZINC000230088672	570044707	/nfs/dbraw/zinc/04/47/07/570044707.db2.gz	VZUNDLZNHBUPCX-QGZVFWFLSA-N	-1	0	464.953	4.709	10	0		JJAERM
COc1ccc(C[C@@](C)(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])cc1OC	ZINC000303092315	570178057	/nfs/dbraw/zinc/17/80/57/570178057.db2.gz	UYQHVGXTCLKBGQ-HHHXNRCGSA-N	-1	0	461.514	4.628	10	0		JJAERM
CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)[N-]c2ccc(C(F)(F)F)cc2)C[C@@H]1C	ZINC000004732483	194393966	/nfs/dbraw/zinc/39/39/66/194393966.db2.gz	JWOSUIXIGJLZOT-JTQLQIEISA-N	-1	0	477.302	4.566	10	0		JJAERM
O=C([O-])c1cccc(-n2cccc2/C=C2\SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)c1	ZINC000059315993	195397530	/nfs/dbraw/zinc/39/75/30/195397530.db2.gz	HBKTZTBBNWXIFR-UNOMPAQXSA-N	-1	0	481.917	4.504	10	0		JJAERM
O=C([O-])c1cc(NC(=O)c2ccc(Br)cc2)cnc1N1CC[C@H](c2ccccc2)C1	ZINC000064979009	526351414	/nfs/dbraw/zinc/35/14/14/526351414.db2.gz	HLXQXYHXJCUOKK-KRWDZBQOSA-N	-1	0	466.335	4.789	10	0		JJAERM
O=C([O-])[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)nc1	ZINC000309861110	570178847	/nfs/dbraw/zinc/17/88/47/570178847.db2.gz	NIXLXPSMPZBXSQ-FQEVSTJZSA-N	-1	0	453.292	4.509	10	0		JJAERM
CC(C)(C)OC(=O)CCSCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-]	ZINC000407985653	570185649	/nfs/dbraw/zinc/18/56/49/570185649.db2.gz	DUXGLVRYGWZGES-QFIPXVFZSA-N	-1	0	485.602	4.833	10	0		JJAERM
O=C([O-])CCc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(Cc2ccc(F)cc2)c1	ZINC000000835554	562919178	/nfs/dbraw/zinc/91/91/78/562919178.db2.gz	BSVIXLYGOXFRAH-UHFFFAOYSA-N	-1	0	475.969	4.608	10	0		JJAERM
CC(C)c1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1/C=C/[C@H](O)C[C@H](O)CC(=O)[O-]	ZINC000013833967	563000695	/nfs/dbraw/zinc/00/06/95/563000695.db2.gz	GQOQQDINYJTQDY-GOHIESPPSA-N	-1	0	456.489	4.676	10	0		JJAERM
COc1c(=O)c2c(O)cc([O-])cc2oc1-c1cc(CC=C(C)C)c(O)c(CC[C@@H](C)CO)c1	ZINC000084711473	569709604	/nfs/dbraw/zinc/70/96/04/569709604.db2.gz	DJUDTARIJQVMAT-OAHLLOKOSA-N	-1	0	454.519	4.655	10	0	biogenic	JJAERM
CC(C)(C)OC(=O)NC[C@@H]1CC[C@](NC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)[O-])C1	ZINC000098209765	569750715	/nfs/dbraw/zinc/75/07/15/569750715.db2.gz	MYCQIHLHHFMJLM-XGCWNURASA-N	-1	0	480.561	4.673	10	0		JJAERM
CC(C)(C)OC(=O)N1C[C@@H](CCNC(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1C(=O)[O-]	ZINC000098209764	569750735	/nfs/dbraw/zinc/75/07/35/569750735.db2.gz	LFJMJOJQSNXENI-SBUREZEXSA-N	-1	0	480.561	4.625	10	0		JJAERM
COc1cccc(CSC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])c1	ZINC000226828005	570038780	/nfs/dbraw/zinc/03/87/80/570038780.db2.gz	ALJALDDENZBIFS-XMMPIXPASA-N	-1	0	463.555	4.920	10	0		JJAERM
O=C([O-])[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)nc1	ZINC000309861113	570178856	/nfs/dbraw/zinc/17/88/56/570178856.db2.gz	NIXLXPSMPZBXSQ-HXUWFJFHSA-N	-1	0	453.292	4.509	10	0		JJAERM
CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)[N-]c2cccc(Cl)c2C)C[C@H]1C	ZINC000004759424	194395450	/nfs/dbraw/zinc/39/54/50/194395450.db2.gz	YCFWTKRIFCOGDU-SNVBAGLBSA-N	-1	0	457.777	4.509	10	0		JJAERM
CC(C)C[C@@]1(C(=O)OC(C)(C)C)C[C@H](C(=O)[O-])[C@H](c2cnco2)N1C(=O)OCc1ccccc1	ZINC000012506700	519285634	/nfs/dbraw/zinc/28/56/34/519285634.db2.gz	ZPAHMWPREKDORD-NNPDTBDGSA-N	-1	0	472.538	4.586	10	0		JJAERM
CCOC(=O)c1ccc(Nc2cnn(C34C[C@@H]5C[C@@H](CC(CC(=O)[O-])(C5)C3)C4)c(=O)c2Cl)cc1	ZINC000016687885	521523060	/nfs/dbraw/zinc/52/30/60/521523060.db2.gz	HPKHRLODGMXAIK-MEYXOBLXSA-N	-1	0	485.968	4.587	10	0		JJAERM
CCC(=O)Nc1cnc(N2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c(C(=O)[O-])c1	ZINC000035451362	569696938	/nfs/dbraw/zinc/69/69/38/569696938.db2.gz	ITAMOEDXNNUZGX-XMMPIXPASA-N	-1	0	478.980	4.693	10	0		JJAERM
CCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1[C@H](C(=O)[O-])COC1(C)C	ZINC000301320014	570177865	/nfs/dbraw/zinc/17/78/65/570177865.db2.gz	HOWANSABMUEQJI-ZEQRLZLVSA-N	-1	0	494.588	4.522	10	0		JJAERM
O=C([O-])[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(I)cc1	ZINC000310005127	570178892	/nfs/dbraw/zinc/17/88/92/570178892.db2.gz	UJSYGLNRJFGOAY-OAQYLSRUSA-N	-1	0	499.304	4.956	10	0		JJAERM
CC(C)C[C@]1(C(=O)OC(C)(C)C)C[C@@H](C(=O)[O-])[C@@H](c2cnco2)N1C(=O)OCc1ccccc1	ZINC000407987113	570185646	/nfs/dbraw/zinc/18/56/46/570185646.db2.gz	ZPAHMWPREKDORD-KNOQFWTLSA-N	-1	0	472.538	4.586	10	0		JJAERM
O=C(NCc1ccc(Br)cc1)c1cc(Br)cc(Br)c1[O-]	ZINC000004214965	194384935	/nfs/dbraw/zinc/38/49/35/194384935.db2.gz	SHZKJIKDCJBWRD-UHFFFAOYSA-N	-1	0	463.951	4.610	10	0	in-man	JJAERM
O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)[N-]c3ccc(C(F)(F)F)cc3)c21	ZINC000004732297	194394153	/nfs/dbraw/zinc/39/41/53/194394153.db2.gz	OXLCWGVPANCYNX-UHFFFAOYSA-N	-1	0	489.313	4.568	10	0		JJAERM
Cc1nc2cccnc2n1C1CCN(c2ncc(NC(=O)c3ccc(Cl)cc3)cc2C(=O)[O-])CC1	ZINC000096399435	130077159	/nfs/dbraw/zinc/07/71/59/130077159.db2.gz	LUZLNDWRBABQGP-UHFFFAOYSA-N	-1	0	490.951	4.580	10	0		JJAERM
O=C([O-])c1cc(NC(=O)c2ccc(F)cc2)cnc1N1CCN(c2cccc(C(F)(F)F)c2)CC1	ZINC000064979048	526350836	/nfs/dbraw/zinc/35/08/36/526350836.db2.gz	XKBMHXBZKGUJNT-UHFFFAOYSA-N	-1	0	488.441	4.517	10	0		JJAERM
Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)/C=C\c3ccc(Br)cc3)cc2)c1C	ZINC000033333978	526640680	/nfs/dbraw/zinc/64/06/80/526640680.db2.gz	DEISKWRUVWQTIF-XGICHPGQSA-N	-1	0	476.352	4.507	10	0		JJAERM
CCC(=O)Nc1cnc(N2CCN([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c(C(=O)[O-])c1	ZINC000035451357	569696731	/nfs/dbraw/zinc/69/67/31/569696731.db2.gz	ITAMOEDXNNUZGX-DEOSSOPVSA-N	-1	0	478.980	4.693	10	0		JJAERM
Cc1ccc(C(=O)Nc2cnc(N3CCN(c4cc(Cl)ccc4C)CC3)c(C(=O)[O-])c2)cc1	ZINC000035511044	569698379	/nfs/dbraw/zinc/69/83/79/569698379.db2.gz	DAGQCMZYYMYQJB-UHFFFAOYSA-N	-1	0	464.953	4.629	10	0		JJAERM
O=C([O-])[C@@H](Cc1ccc(O)c(Br)c1)NC(=O)OCC1c2ccccc2-c2ccccc21	ZINC000044320457	569838778	/nfs/dbraw/zinc/83/87/78/569838778.db2.gz	KPPHAEIHICCEBD-OAQYLSRUSA-N	-1	0	482.330	4.689	10	0		JJAERM
Cc1cccc(N2CCN(c3ncc(NC(=O)c4ccc(Cl)cc4)cc3C(=O)[O-])C[C@H]2C)c1	ZINC000106354693	569854111	/nfs/dbraw/zinc/85/41/11/569854111.db2.gz	VIGPYRIHRNNJEP-QGZVFWFLSA-N	-1	0	464.953	4.709	10	0		JJAERM
COc1cc(C(F)(F)F)ccc1-c1ncnc2cc(S(=O)(=O)[N-]c3nccs3)ccc21	ZINC000215506620	569877300	/nfs/dbraw/zinc/87/73/00/569877300.db2.gz	VSUDRCZPHWUXEW-UHFFFAOYSA-N	-1	0	466.466	4.582	10	0		JJAERM
O=C([O-])[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cncc(Br)c1	ZINC000231872141	570046825	/nfs/dbraw/zinc/04/68/25/570046825.db2.gz	VCVQNLBMIUTNOD-HXUWFJFHSA-N	-1	0	453.292	4.509	10	0		JJAERM
Cc1cccc(N2CCN(c3ncc(NC(=O)c4ccc(Cl)cc4)cc3C(=O)[O-])C[C@@H]2C)c1	ZINC000064978663	524563237	/nfs/dbraw/zinc/56/32/37/524563237.db2.gz	VIGPYRIHRNNJEP-KRWDZBQOSA-N	-1	0	464.953	4.709	10	0		JJAERM
Cc1ccccc1C(=O)Nc1cnc(N2CCN(c3cc(Cl)ccc3C)CC2)c(C(=O)[O-])c1	ZINC000064978656	525065358	/nfs/dbraw/zinc/06/53/58/525065358.db2.gz	FERJDVRKDGQZIT-UHFFFAOYSA-N	-1	0	464.953	4.629	10	0		JJAERM
O=C([O-])c1cc(NS(=O)(=O)c2ccc(F)cc2)ccc1N1CCC(Cc2ccccc2)CC1	ZINC000033253337	526353144	/nfs/dbraw/zinc/35/31/44/526353144.db2.gz	YYKBJSAXQPHUQU-UHFFFAOYSA-N	-1	0	468.550	4.784	10	0		JJAERM
CC(C)C[C@H](c1c([O-])c(C=O)c(O)c(C=O)c1O)[C@@H]1CC[C@@](C)(O)[C@@H]2C[C@H](C(C)(C)O)CC[C@]21C	ZINC000031494944	556397949	/nfs/dbraw/zinc/39/79/49/556397949.db2.gz	PXQFFMATXFLUPK-CHKSIUCGSA-N	-1	0	490.637	4.913	10	0	endogenous,in-man	JJAERM
CC(C)(C)c1cc2c(cc1O)CC[C@](C)(COc1ccc(C[C@H]3SC(=O)[N-]C3=O)cc1)O2	ZINC000027425410	563043879	/nfs/dbraw/zinc/04/38/79/563043879.db2.gz	KMCXNGXUURGATQ-PXDATVDWSA-N	-1	0	455.576	4.747	10	0		JJAERM
CC(C)(C)OC(=O)n1c2ccccc2cc1[C@H](C(=O)[O-])N1CCN(c2ccc(F)cc2)CC1	ZINC000095635401	569728333	/nfs/dbraw/zinc/72/83/33/569728333.db2.gz	KJMNCLQPVHTIOT-JOCHJYFZSA-N	-1	0	453.514	4.512	10	0		JJAERM
CC(C)(C)OC(=O)NC[C@@H]1CC[C@@](NC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)[O-])C1	ZINC000098209767	569750739	/nfs/dbraw/zinc/75/07/39/569750739.db2.gz	MYCQIHLHHFMJLM-CRYYWNKWSA-N	-1	0	480.561	4.673	10	0		JJAERM
O=C([O-])[C@H](CSCCOc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21	ZINC000226826894	570038839	/nfs/dbraw/zinc/03/88/39/570038839.db2.gz	QTUFDSNQXKMBDB-DEOSSOPVSA-N	-1	0	463.555	4.791	10	0		JJAERM
Cc1ccc(C(=O)Nc2ccc(Br)cc2)cc1S(=O)(=O)Nc1ccc(C(=O)[O-])cc1	ZINC000001508334	194126543	/nfs/dbraw/zinc/12/65/43/194126543.db2.gz	JERUPFMDPNGDMA-UHFFFAOYSA-N	-1	0	489.347	4.509	10	0		JJAERM
CC(C)c1ccc([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)cc1	ZINC000002459300	194161583	/nfs/dbraw/zinc/16/15/83/194161583.db2.gz	DOJXMFPJFGLDNB-UHFFFAOYSA-N	-1	0	463.397	4.672	10	0		JJAERM
CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)[N-]c2cccc(Cl)c2C)C[C@@H]1C	ZINC000004759426	194395400	/nfs/dbraw/zinc/39/54/00/194395400.db2.gz	YCFWTKRIFCOGDU-JTQLQIEISA-N	-1	0	457.777	4.509	10	0		JJAERM
Cc1nc2cccnc2n1C1CCN(c2ncc(NC(=O)c3ccccc3Cl)cc2C(=O)[O-])CC1	ZINC000096399433	130077183	/nfs/dbraw/zinc/07/71/83/130077183.db2.gz	XMKCCFQPRLAROA-UHFFFAOYSA-N	-1	0	490.951	4.580	10	0		JJAERM
Cc1cccc(C(=O)Nc2cnc(N3CCN(c4cc(Cl)ccc4C)CC3)c(C(=O)[O-])c2)c1	ZINC000064978657	524222348	/nfs/dbraw/zinc/22/23/48/524222348.db2.gz	HMHRKFYKQRYMQI-UHFFFAOYSA-N	-1	0	464.953	4.629	10	0		JJAERM
CCN(C(=O)[C@H]([N-]S(=O)(=O)c1ccc(Br)s1)c1ccccc1)c1cccc(C)c1	ZINC000009559392	555354084	/nfs/dbraw/zinc/35/40/84/555354084.db2.gz	PQAOTTDEDYSDGD-HXUWFJFHSA-N	-1	0	493.448	4.892	10	0		JJAERM
CC(C)(C)OC(=O)NC[C@H]1CC[C@@](NC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)[O-])C1	ZINC000098209768	569750736	/nfs/dbraw/zinc/75/07/36/569750736.db2.gz	MYCQIHLHHFMJLM-SOKVYYICSA-N	-1	0	480.561	4.673	10	0		JJAERM
O=C([O-])[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cc2c(c(Br)c1)OCO2	ZINC000226772333	570038455	/nfs/dbraw/zinc/03/84/55/570038455.db2.gz	DJIFHBNDKNCRPQ-OAQYLSRUSA-N	-1	0	496.313	4.842	10	0		JJAERM
Cc1cccc(N2CCN(c3ncc(NC(=O)c4ccccc4Cl)cc3C(=O)[O-])C[C@H]2C)c1	ZINC000230088612	570044723	/nfs/dbraw/zinc/04/47/23/570044723.db2.gz	SDKCMFXEJDNYIC-QGZVFWFLSA-N	-1	0	464.953	4.709	10	0		JJAERM
C[C@H](CNc1cnn(C23C[C@@H]4C[C@@H](CC(CC(=O)[O-])(C4)C2)C3)c(=O)c1Cl)c1ccccc1	ZINC000016576476	524512783	/nfs/dbraw/zinc/51/27/83/524512783.db2.gz	RZHZLQJEADSWBO-CREXJNCJSA-N	-1	0	455.986	4.883	10	0		JJAERM
O=S(=O)([N-]c1ncccn1)c1ccc(NNc2c3ccccc3[nH]c2-c2ccccc2)cc1	ZINC000033609622	527259178	/nfs/dbraw/zinc/25/91/78/527259178.db2.gz	GEYRMRADYOHWLO-UHFFFAOYSA-N	-1	0	456.531	4.865	10	0		JJAERM
CCCC[C@H](NC(=O)[C@H](CCCC)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-]	ZINC000015721800	555956317	/nfs/dbraw/zinc/95/63/17/555956317.db2.gz	ZKMWKHIVYXYTMB-ZEQRLZLVSA-N	-1	0	466.578	4.844	10	0		JJAERM
CC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)SC1=S	ZINC000026771472	556261175	/nfs/dbraw/zinc/26/11/75/556261175.db2.gz	RYVXARJHKGPRLC-ZVCOJXFSSA-N	-1	0	477.991	4.992	10	0		JJAERM
Cc1ccc(C)c(N2CCN(c3ncc(NC(=O)c4ccc(Cl)cc4)cc3C(=O)[O-])CC2)c1	ZINC000035511039	569698288	/nfs/dbraw/zinc/69/82/88/569698288.db2.gz	QIZSHIBMEPMLBQ-UHFFFAOYSA-N	-1	0	464.953	4.629	10	0		JJAERM
CC(C)(C)OC(=O)NC[C@H]1CC[C@](NC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)[O-])C1	ZINC000098209766	569750700	/nfs/dbraw/zinc/75/07/00/569750700.db2.gz	MYCQIHLHHFMJLM-CBZJRKILSA-N	-1	0	480.561	4.673	10	0		JJAERM
CC(C)(C)OC(=O)N1CCC(c2cc(=O)n3[n-]cc(C(=O)Nc4ccc(F)c(Cl)c4)c3n2)CC1	ZINC000100290317	569756817	/nfs/dbraw/zinc/75/68/17/569756817.db2.gz	BCQKLGVGCVHQQH-UHFFFAOYSA-N	-1	0	489.935	4.594	10	0		JJAERM
O=C([O-])[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cncc(Br)c1	ZINC000231872137	570046811	/nfs/dbraw/zinc/04/68/11/570046811.db2.gz	VCVQNLBMIUTNOD-FQEVSTJZSA-N	-1	0	453.292	4.509	10	0		JJAERM
Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc(N3CC[C@H](C(=O)[O-])C3)c3ccccc23)c1C	ZINC000263620292	570173765	/nfs/dbraw/zinc/17/37/65/570173765.db2.gz	BVYWIQHJXAEJOD-IBGZPJMESA-N	-1	0	452.576	4.785	10	0	in-vitro	JJAERM
O=C([O-])[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(I)c1	ZINC000382078729	570185366	/nfs/dbraw/zinc/18/53/66/570185366.db2.gz	VCGQJLOAKRMAAP-OAQYLSRUSA-N	-1	0	499.304	4.956	10	0		JJAERM
O=C([O-])[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(I)c1	ZINC000382078721	570185370	/nfs/dbraw/zinc/18/53/70/570185370.db2.gz	VCGQJLOAKRMAAP-NRFANRHFSA-N	-1	0	499.304	4.956	10	0		JJAERM
CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)[N-]c2ccc(C(F)(F)F)cc2)C[C@H]1C	ZINC000004732481	194394079	/nfs/dbraw/zinc/39/40/79/194394079.db2.gz	JWOSUIXIGJLZOT-SNVBAGLBSA-N	-1	0	477.302	4.566	10	0		JJAERM
CC(C)(C)OC(=O)N[C@H](COP(=O)(OCc1ccccc1)OCc1ccccc1)C(=O)[O-]	ZINC000033500296	518839994	/nfs/dbraw/zinc/83/99/94/518839994.db2.gz	KZUUIAQQHXTYFI-LJQANCHMSA-N	-1	0	465.439	4.523	10	0		JJAERM
Cc1cccc(CCNc2cnn(C34C[C@@H]5C[C@@H](CC(CC(=O)[O-])(C5)C3)C4)c(=O)c2Cl)c1	ZINC000016349170	524363164	/nfs/dbraw/zinc/36/31/64/524363164.db2.gz	GFWWAVAQFVKDCY-VINFYQEGSA-N	-1	0	455.986	4.630	10	0		JJAERM
Cc1cccc(N2CCN(c3ncc(NC(=O)c4cccc(Cl)c4)cc3C(=O)[O-])C[C@@H]2C)c1	ZINC000064978670	524563278	/nfs/dbraw/zinc/56/32/78/524563278.db2.gz	VZUNDLZNHBUPCX-KRWDZBQOSA-N	-1	0	464.953	4.709	10	0		JJAERM
Cc1cc(O[C@H](C)C(=O)NCC2CCC(C(=O)[O-])CC2)c2c(C)c(Cc3ccccc3)c(=O)oc2c1	ZINC000002116562	525382013	/nfs/dbraw/zinc/38/20/13/525382013.db2.gz	DSUHCVFNFSHVCM-JSRJAPPDSA-N	-1	0	491.584	4.775	10	0		JJAERM
O=C([O-])c1cc(NC(=O)c2cccs2)cnc1N(Cc1ccc(F)cc1)Cc1cccnc1	ZINC000064979016	526351050	/nfs/dbraw/zinc/35/10/50/526351050.db2.gz	OIQAENHLSXXFNK-UHFFFAOYSA-N	-1	0	462.506	4.835	10	0		JJAERM
COCOc1ccc(-c2oc3c(CC=C(C)C)c(OCOC)cc(=O)c-3c([O-])c2OCOC)cc1	ZINC000065739952	569676390	/nfs/dbraw/zinc/67/63/90/569676390.db2.gz	PEZYJMSUFWJXLX-UHFFFAOYSA-N	-1	0	486.517	4.622	10	0	in-vitro	JJAERM
COc1c(=O)c2c(O)cc([O-])cc2oc1-c1cc(CC=C(C)C)c(O)c(CC[C@H](C)CO)c1	ZINC000084711472	569709533	/nfs/dbraw/zinc/70/95/33/569709533.db2.gz	DJUDTARIJQVMAT-HNNXBMFYSA-N	-1	0	454.519	4.655	10	0	biogenic	JJAERM
O=C([O-])[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(I)cc1	ZINC000310005123	570178887	/nfs/dbraw/zinc/17/88/87/570178887.db2.gz	UJSYGLNRJFGOAY-NRFANRHFSA-N	-1	0	499.304	4.956	10	0		JJAERM
CC(C)C[C@H](c1c([O-])c(C=O)c(O)c(C=O)c1O)[C@@H]1CC[C@](C)(O)[C@@H]2C[C@@H](C(C)(C)O)CC[C@]21C	ZINC000031494948	574414035	/nfs/dbraw/zinc/41/40/35/574414035.db2.gz	PXQFFMATXFLUPK-LBAZGXEWSA-N	-1	0	490.637	4.913	10	0	endogenous,in-man	JJAERM
Cc1cccc(N2CCN(c3ncc(NC(=O)c4ccccc4Cl)cc3C(=O)[O-])C[C@@H]2C)c1	ZINC000064978661	524562955	/nfs/dbraw/zinc/56/29/55/524562955.db2.gz	SDKCMFXEJDNYIC-KRWDZBQOSA-N	-1	0	464.953	4.709	10	0		JJAERM
C[C@@H](CNc1cnn(C23C[C@@H]4C[C@@H](CC(CC(=O)[O-])(C4)C2)C3)c(=O)c1Cl)c1ccccc1	ZINC000016576474	524761120	/nfs/dbraw/zinc/76/11/20/524761120.db2.gz	RZHZLQJEADSWBO-DCZCJNEMSA-N	-1	0	455.986	4.883	10	0		JJAERM
CCN(C(=O)[C@@H]([N-]S(=O)(=O)c1ccc(Br)s1)c1ccccc1)c1cccc(C)c1	ZINC000009559393	555354134	/nfs/dbraw/zinc/35/41/34/555354134.db2.gz	PQAOTTDEDYSDGD-FQEVSTJZSA-N	-1	0	493.448	4.892	10	0		JJAERM
CC[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)SC1=S	ZINC000026771473	556261186	/nfs/dbraw/zinc/26/11/86/556261186.db2.gz	RYVXARJHKGPRLC-YDDPGSGASA-N	-1	0	477.991	4.992	10	0		JJAERM
CC(C)(C)c1cc2c(cc1O)CC[C@@](C)(COc1ccc(C[C@H]3SC(=O)[N-]C3=O)cc1)O2	ZINC000027425415	563043844	/nfs/dbraw/zinc/04/38/44/563043844.db2.gz	KMCXNGXUURGATQ-BWKNWUBXSA-N	-1	0	455.576	4.747	10	0		JJAERM
O=C([O-])[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cc2c(c(Br)c1)OCO2	ZINC000226772326	570038462	/nfs/dbraw/zinc/03/84/62/570038462.db2.gz	DJIFHBNDKNCRPQ-NRFANRHFSA-N	-1	0	496.313	4.842	10	0		JJAERM
CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)[N-]c2ccc(C(C)C)cc2)C[C@@H]1C	ZINC000004732452	194394169	/nfs/dbraw/zinc/39/41/69/194394169.db2.gz	UGULWNXUVPVSNY-ZDUSSCGKSA-N	-1	0	451.386	4.671	10	0		JJAERM
CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)[N-]c2cc(Cl)ccc2C)C[C@@H]1C	ZINC000004759263	194395426	/nfs/dbraw/zinc/39/54/26/194395426.db2.gz	CTUZSQMQMJCVEY-NSHDSACASA-N	-1	0	457.777	4.509	10	0		JJAERM
CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)[N-]c2cc(Cl)ccc2C)C[C@H]1C	ZINC000004759261	194395436	/nfs/dbraw/zinc/39/54/36/194395436.db2.gz	CTUZSQMQMJCVEY-LLVKDONJSA-N	-1	0	457.777	4.509	10	0		JJAERM
Cc1ccc(C)c(N2CCN(c3ncc(NC(=O)c4cccc(Cl)c4)cc3C(=O)[O-])CC2)c1	ZINC000064978654	524127932	/nfs/dbraw/zinc/12/79/32/524127932.db2.gz	IPJQSKZLHCQJJG-UHFFFAOYSA-N	-1	0	464.953	4.629	10	0		JJAERM
COc1cccc(-c2cc(OCC(=O)[O-])nc(Nc3ccc(OCc4ccccc4)cc3)n2)c1	ZINC000073699959	525709342	/nfs/dbraw/zinc/70/93/42/525709342.db2.gz	AJUDXMFOLXKTME-UHFFFAOYSA-N	-1	0	457.486	4.938	10	0		JJAERM
O=C([O-])c1cccc(NC(=O)c2sc(=S)n3c2[nH]c(=O)c2cc(Br)ccc23)c1	ZINC000033251439	526391723	/nfs/dbraw/zinc/39/17/23/526391723.db2.gz	WKPHWELDRLLZNV-UHFFFAOYSA-N	-1	0	476.333	4.697	10	0		JJAERM
CC(C)C[C@@H](c1c([O-])c(C=O)c(O)c(C=O)c1O)[C@@H]1CC[C@@](C)(O)[C@@H]2C[C@H](C(C)(C)O)CC[C@]21C	ZINC000031494946	556397903	/nfs/dbraw/zinc/39/79/03/556397903.db2.gz	PXQFFMATXFLUPK-WFKARHRNSA-N	-1	0	490.637	4.913	10	0	endogenous,in-man	JJAERM
CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)CC1(C(=O)[O-])CCCC1	ZINC000003806120	562928551	/nfs/dbraw/zinc/92/85/51/562928551.db2.gz	ZUMPSVPHCDJCMD-UHFFFAOYSA-N	-1	0	461.566	4.698	10	0	in-man	JJAERM
CCCCc1nc(Cl)c(CO)n1Cc1cc(OC)c(-c2ccccc2C(=O)[O-])c(OC)c1	ZINC000013823404	562998009	/nfs/dbraw/zinc/99/80/09/562998009.db2.gz	DCZWHMMYJIZMSO-UHFFFAOYSA-N	-1	0	458.942	4.802	10	0		JJAERM
CC(C)(C)c1cc2c(cc1O)CC[C@@](C)(COc1ccc(C[C@@H]3SC(=O)[N-]C3=O)cc1)O2	ZINC000027425405	563043853	/nfs/dbraw/zinc/04/38/53/563043853.db2.gz	KMCXNGXUURGATQ-OFVILXPXSA-N	-1	0	455.576	4.747	10	0		JJAERM
Cc1nc2cccnc2n1C1CCN(c2ccc(NC(=O)c3cccs3)cc2C(=O)[O-])CC1	ZINC000035451215	569696744	/nfs/dbraw/zinc/69/67/44/569696744.db2.gz	RNQDOPNFVDLFHB-UHFFFAOYSA-N	-1	0	461.547	4.593	10	0		JJAERM
CC(C)(C)OC(=O)n1c2ccccc2cc1[C@@H](C(=O)[O-])N1CCN(c2ccc(F)cc2)CC1	ZINC000095635400	569728360	/nfs/dbraw/zinc/72/83/60/569728360.db2.gz	KJMNCLQPVHTIOT-QFIPXVFZSA-N	-1	0	453.514	4.512	10	0		JJAERM
CC(C)(C)OC(=O)N1C[C@H](CCNC(=O)OCC2c3ccccc3-c3ccccc32)C[C@@H]1C(=O)[O-]	ZINC000098209761	569750740	/nfs/dbraw/zinc/75/07/40/569750740.db2.gz	LFJMJOJQSNXENI-UZUQRXQVSA-N	-1	0	480.561	4.625	10	0		JJAERM
O=C([O-])[C@@H](Cc1ccc(OC(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21	ZINC000044320493	569838734	/nfs/dbraw/zinc/83/87/34/569838734.db2.gz	FPFRRIPQOINVHF-JOCHJYFZSA-N	-1	0	453.441	4.822	10	0		JJAERM
O=C([O-])[C@H](Cc1ccc(OC(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21	ZINC000044320492	569838763	/nfs/dbraw/zinc/83/87/63/569838763.db2.gz	FPFRRIPQOINVHF-QFIPXVFZSA-N	-1	0	453.441	4.822	10	0		JJAERM
COc1cccc(CSC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])c1	ZINC000226828012	570038753	/nfs/dbraw/zinc/03/87/53/570038753.db2.gz	ALJALDDENZBIFS-DEOSSOPVSA-N	-1	0	463.555	4.920	10	0		JJAERM
CC(C)C[C@]1(C(=O)OC(C)(C)C)C[C@H](C(=O)[O-])[C@@H](c2cnco2)N1C(=O)OCc1ccccc1	ZINC000407987108	570185672	/nfs/dbraw/zinc/18/56/72/570185672.db2.gz	ZPAHMWPREKDORD-JVFUWBCBSA-N	-1	0	472.538	4.586	10	0		JJAERM
CCCOC(=O)c1ccc(Nc2cnn(C34C[C@@H]5C[C@@H](CC(CC(=O)[O-])(C5)C3)C4)c(=O)c2Cl)cc1	ZINC000016678237	520224019	/nfs/dbraw/zinc/22/40/19/520224019.db2.gz	GJGNQPDMGULOOY-PISAZTPISA-N	-1	0	499.995	4.977	10	0		JJAERM
O=C(CN1C(=O)S/C(=C/c2cc(Cl)cc(Br)c2[O-])C1=O)Nc1ccccc1F	ZINC000033293750	526715726	/nfs/dbraw/zinc/71/57/26/526715726.db2.gz	CKLGFWLDCKWTBE-MKMNVTDBSA-N	-1	0	485.718	4.622	10	0		JJAERM
CCCOP(=O)(OCCC)C([N-]S(=O)(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F	ZINC000020595435	555839026	/nfs/dbraw/zinc/83/90/26/555839026.db2.gz	KTVACUKSEYNSNO-UHFFFAOYSA-N	-1	0	471.356	4.832	10	0		JJAERM
COC(=O)N(CC(=O)[O-])Cc1cc(OCc2nc(-c3ccc(Cl)cc3)oc2C)ccc1F	ZINC000043175986	563168128	/nfs/dbraw/zinc/16/81/28/563168128.db2.gz	OPHWZEQODBXRCZ-UHFFFAOYSA-N	-1	0	462.861	4.675	10	0		JJAERM
COc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)c(C)c(C)n3C)cc1	ZINC000003634476	194345083	/nfs/dbraw/zinc/34/50/83/194345083.db2.gz	GXEXFQAMYREWDU-UHFFFAOYSA-N	-1	0	463.559	4.857	10	0		JJAERM
CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)[N-]c2ccc(C(C)C)cc2)C[C@H]1C	ZINC000004732449	194394067	/nfs/dbraw/zinc/39/40/67/194394067.db2.gz	UGULWNXUVPVSNY-CYBMUJFWSA-N	-1	0	451.386	4.671	10	0		JJAERM
CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)[N-]c3ccc(C(C)C)cc3)c21	ZINC000004732230	521155090	/nfs/dbraw/zinc/15/50/90/521155090.db2.gz	CXLVMOGHVADBDJ-UHFFFAOYSA-N	-1	0	451.386	4.672	10	0		JJAERM
COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@H](O)C[C@H](O)CC(=O)[O-])c1-c1ccc(F)cc1	ZINC000008101062	522900879	/nfs/dbraw/zinc/90/08/79/522900879.db2.gz	SEERZIQQUAZTOL-FWEDTRJPSA-N	-1	0	459.558	4.881	10	0		JJAERM
O=c1ccc2ccc(Oc3cc4ccc([O-])c(-c5c(O)ccc6ccc(=O)oc65)c4oc3=O)cc2o1	ZINC000014823902	527487917	/nfs/dbraw/zinc/48/79/17/527487917.db2.gz	GDHDMCIEKMVPIP-UHFFFAOYSA-N	-1	0	482.400	4.876	10	0		JJAERM
O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)c21	ZINC000002496499	554228235	/nfs/dbraw/zinc/22/82/35/554228235.db2.gz	YOWLLJSCESWJKF-UHFFFAOYSA-N	-1	0	489.313	4.568	10	0		JJAERM
COc1c(C)c(O)c(C(C)=O)c(O)c1Cc1c([O-])c(C(=O)C(C)C)c2c(c1O)C=CC(C)(C)O2	ZINC000000897931	562919484	/nfs/dbraw/zinc/91/94/84/562919484.db2.gz	BYAZINICHUCWIL-UHFFFAOYSA-N	-1	0	470.518	4.642	10	0	biogenic,in-vitro	JJAERM
COc1ccc(C(=O)Nc2ccc(N3CCC(n4c(C)nc5cccnc54)CC3)c(C(=O)[O-])c2)cc1	ZINC000035451223	569696722	/nfs/dbraw/zinc/69/67/22/569696722.db2.gz	HAPODMPSXLWYFJ-UHFFFAOYSA-N	-1	0	485.544	4.540	10	0		JJAERM
COCCCOc1cc(C[C@@H](C[C@H](NC(=O)OCc2ccccc2)C(=O)[O-])C(C)C)ccc1OC	ZINC000035873173	569719621	/nfs/dbraw/zinc/71/96/21/569719621.db2.gz	LNYJFEXIUDQQFH-GOTSBHOMSA-N	-1	0	487.593	4.695	10	0	in-vitro	JJAERM
Cc1c2c(cc(=O)n1CCc1c[nH]c3ccc(F)cc13)[n-]n(-c1nc3ccccc3s1)c2=O	ZINC000050813231	569850518	/nfs/dbraw/zinc/85/05/18/569850518.db2.gz	KBMLXQHUWDNFBM-UHFFFAOYSA-O	-1	0	460.514	4.505	10	0		JJAERM
O=C([O-])[C@@H](CSCCOc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21	ZINC000226826889	570038815	/nfs/dbraw/zinc/03/88/15/570038815.db2.gz	QTUFDSNQXKMBDB-XMMPIXPASA-N	-1	0	463.555	4.791	10	0		JJAERM
O=C([O-])[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cn1	ZINC000229368441	570040406	/nfs/dbraw/zinc/04/04/06/570040406.db2.gz	PTWSXLMBNRFTKB-HXUWFJFHSA-N	-1	0	453.292	4.509	10	0		JJAERM
COC(=O)[C@@]12C([O-])=C(C)C(=O)[C@]1(C)C(C)=C[C@H]1[C@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]3CC[C@@]12C	ZINC000031166791	290704308	/nfs/dbraw/zinc/70/43/08/290704308.db2.gz	WEGJVZIRVIPNFO-GFNHIPTJSA-N	-1	0	472.622	4.690	10	0		JJAERM
CC(=O)c1cccc(Nc2cnn(C34C[C@@H]5C[C@@H](CC(CC(=O)[O-])(C5)C3)C4)c(=O)c2Cl)c1	ZINC000016322031	518446827	/nfs/dbraw/zinc/44/68/27/518446827.db2.gz	ANSZRSSISXTHIJ-NYRSABAFSA-N	-1	0	455.942	4.613	10	0		JJAERM
CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)[N-]c2ccc(C)c(Cl)c2)C[C@H]1C	ZINC000020114121	555651874	/nfs/dbraw/zinc/65/18/74/555651874.db2.gz	UXPRJLHVDJYMIM-LLVKDONJSA-N	-1	0	457.777	4.509	10	0		JJAERM
CC(C)(C)OC(=O)N1C[C@H](CCNC(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1C(=O)[O-]	ZINC000098209763	569750748	/nfs/dbraw/zinc/75/07/48/569750748.db2.gz	LFJMJOJQSNXENI-HXOBKFHXSA-N	-1	0	480.561	4.625	10	0		JJAERM
O=C([O-])[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cn1	ZINC000229368432	570040445	/nfs/dbraw/zinc/04/04/45/570040445.db2.gz	PTWSXLMBNRFTKB-FQEVSTJZSA-N	-1	0	453.292	4.509	10	0		JJAERM
CC(C)C[C@H](c1c([O-])c(C=O)c(O)c(C=O)c1O)[C@@H]1CC[C@](C)(O)[C@@H]2C[C@H](C(C)(C)O)CC[C@]21C	ZINC000039036685	574414444	/nfs/dbraw/zinc/41/44/44/574414444.db2.gz	PXQFFMATXFLUPK-PFKLTMNMSA-N	-1	0	490.637	4.913	10	0	endogenous,in-man	JJAERM
C[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C(CO)=C[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O	ZINC000255223403	291547110	/nfs/dbraw/zinc/54/71/10/291547110.db2.gz	KQDIKHGGEUXUOH-JNRFZGABSA-N	-1	0	486.693	4.954	10	0		JJAERM
COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@H](O)CC(=O)[O-])c1-c1ccc(F)cc1	ZINC000003830519	194361951	/nfs/dbraw/zinc/36/19/51/194361951.db2.gz	SEERZIQQUAZTOL-WNGAPAKLSA-N	-1	0	459.558	4.881	10	0		JJAERM
Cc1nc2cccnc2n1C1CCN(c2ncc(NC(=O)c3cccc(Cl)c3)cc2C(=O)[O-])CC1	ZINC000096399443	130077228	/nfs/dbraw/zinc/07/72/28/130077228.db2.gz	YLSLMZKJRZWUQZ-UHFFFAOYSA-N	-1	0	490.951	4.580	10	0		JJAERM
COc1ccc(C(=O)NCc2nc(-c3ccccc3[N-]S(=O)(=O)c3cccc(F)c3)oc2C)cc1	ZINC000012246640	523715941	/nfs/dbraw/zinc/71/59/41/523715941.db2.gz	IPEIJVZZOXOVOJ-UHFFFAOYSA-N	-1	0	495.532	4.529	10	0		JJAERM
Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)/C=C\c3ccc(Cl)cc3Cl)cc2)no1	ZINC000033306897	525287561	/nfs/dbraw/zinc/28/75/61/525287561.db2.gz	BJZPYXJIIXAMMT-OQFOIZHKSA-N	-1	0	452.319	4.743	10	0		JJAERM
O=S(=O)(c1nnn2c3ccsc3c([N-]c3nc4ccccc4s3)nc12)c1ccccc1	ZINC000053226389	563205216	/nfs/dbraw/zinc/20/52/16/563205216.db2.gz	RVQMKNRXAFRONW-UHFFFAOYSA-N	-1	0	464.557	4.525	10	0		JJAERM
COc1c(=O)cc2oc(-c3cc(CC=C(C)C)c(O)c(CC[C@@H](C)CO)c3)c(OC)c(O)c-2c1[O-]	ZINC000084713617	569709522	/nfs/dbraw/zinc/70/95/22/569709522.db2.gz	HZKQZIBQTUUPIQ-OAHLLOKOSA-N	-1	0	484.545	4.664	10	0	biogenic	JJAERM
O=C([O-])c1ccc(N=C2C[C@H](c3ccc(Br)cc3)N(c3ccccc3)C2=O)cc1O	ZINC000103558042	569836178	/nfs/dbraw/zinc/83/61/78/569836178.db2.gz	PAGAZHFMDHUOLB-HXUWFJFHSA-N	-1	0	465.303	4.937	10	0		JJAERM
CCCC(=O)c1c([O-])c(Cc2c(O)c(C(C)=O)c(O)c(C)c2OC)c(O)c2c1OC(C)(C)C=C2	ZINC000000897912	291540821	/nfs/dbraw/zinc/54/08/21/291540821.db2.gz	KQDGTUWOPKXJII-UHFFFAOYSA-N	-1	0	470.518	4.786	10	0	biogenic,in-vitro	JJAERM
COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@H](O)C[C@@H](O)CC(=O)[O-])c1-c1ccc(F)cc1	ZINC000003830520	194361894	/nfs/dbraw/zinc/36/18/94/194361894.db2.gz	SEERZIQQUAZTOL-RRCSEMEMSA-N	-1	0	459.558	4.881	10	0		JJAERM
O=C([O-])c1ccc(N=C2C[C@@H](c3ccc(Br)cc3)N(c3ccccc3)C2=O)cc1O	ZINC000103558037	130643703	/nfs/dbraw/zinc/64/37/03/130643703.db2.gz	PAGAZHFMDHUOLB-FQEVSTJZSA-N	-1	0	465.303	4.937	10	0		JJAERM
CC(C)(C)c1ccc(OCCCC(=O)Nc2nc(CC(=O)[O-])cs2)c(Br)c1	ZINC000040538370	519040245	/nfs/dbraw/zinc/04/02/45/519040245.db2.gz	RZWRKAMSVBZVKG-UHFFFAOYSA-N	-1	0	455.374	4.628	10	0		JJAERM
CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)C[C@H]1C	ZINC000004732338	519638902	/nfs/dbraw/zinc/63/89/02/519638902.db2.gz	XKNBMVIJOJGBOY-SNVBAGLBSA-N	-1	0	477.302	4.566	10	0		JJAERM
CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)C[C@@H]1C	ZINC000004732341	519639050	/nfs/dbraw/zinc/63/90/50/519639050.db2.gz	XKNBMVIJOJGBOY-JTQLQIEISA-N	-1	0	477.302	4.566	10	0		JJAERM
CCN(Cc1ccccc1)c1ncc(NC(=O)c2ccc(Br)cc2)cc1C(=O)[O-]	ZINC000064978449	521376563	/nfs/dbraw/zinc/37/65/63/521376563.db2.gz	BKYAPZQIWIVHNE-UHFFFAOYSA-N	-1	0	454.324	4.821	10	0		JJAERM
O=C([O-])c1cc(NC(=O)c2ccc(Br)cc2)cnc1N1CC[C@@H](c2ccccc2)C1	ZINC000064979008	526351344	/nfs/dbraw/zinc/35/13/44/526351344.db2.gz	HLXQXYHXJCUOKK-QGZVFWFLSA-N	-1	0	466.335	4.789	10	0		JJAERM
CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)[N-]c2ccc(C)c(Cl)c2)C[C@@H]1C	ZINC000020114123	555651664	/nfs/dbraw/zinc/65/16/64/555651664.db2.gz	UXPRJLHVDJYMIM-NSHDSACASA-N	-1	0	457.777	4.509	10	0		JJAERM
COc1c(=O)cc2oc(-c3cc(CC=C(C)C)c(O)c(CC[C@H](C)CO)c3)c(OC)c(O)c-2c1[O-]	ZINC000084713616	569709575	/nfs/dbraw/zinc/70/95/75/569709575.db2.gz	HZKQZIBQTUUPIQ-HNNXBMFYSA-N	-1	0	484.545	4.664	10	0	biogenic	JJAERM
COc1ccc(-c2sc(NC(=O)C3CCCC3)nc2C)cc1S(=O)(=O)[N-]c1ccc(O)cc1	ZINC000143175007	569867588	/nfs/dbraw/zinc/86/75/88/569867588.db2.gz	KAXNDTMKFONXJM-UHFFFAOYSA-N	-1	0	487.603	4.762	10	0		JJAERM
COc1ccc(C[C@](C)(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])cc1OC	ZINC000303092319	570178091	/nfs/dbraw/zinc/17/80/91/570178091.db2.gz	UYQHVGXTCLKBGQ-MHZLTWQESA-N	-1	0	461.514	4.628	10	0		JJAERM