smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(C(=O)[O-])c1nc2ccc([S@](=O)c3ccccc3)cc2[nH]1	ZINC000090696780	185309845	/nfs/dbraw/zinc/30/98/45/185309845.db2.gz	AZSDRGLVIWSYCL-QFIPXVFZSA-N	-1	1	315.354	2.844	10	0		DFAEMM
COc1ccc(NC(=O)c2c([O-])n(C)c3ccccc3c2=O)cc1	ZINC000006557235	181354403	/nfs/dbraw/zinc/35/44/03/181354403.db2.gz	GPWGQVRMHBBKRC-UHFFFAOYSA-N	-1	1	324.336	2.505	10	0		DFAEMM
Cc1cc(Cl)ccc1C(=O)N=c1ccnc2n(C)[n-]cc1-2	ZINC000606443917	399072287	/nfs/dbraw/zinc/07/22/87/399072287.db2.gz	BZAMNSZFUQYTOL-UHFFFAOYSA-N	-1	1	300.749	2.556	10	0		DFAEMM
CC(C)Oc1ccc([N-]S(=O)(=O)c2cccc(O)c2)cc1	ZINC000019733696	182139480	/nfs/dbraw/zinc/13/94/80/182139480.db2.gz	QVRQNWLQCUQLNK-UHFFFAOYSA-N	-1	1	307.371	2.980	10	0		DFAEMM
O=C([O-])CSc1nc(-c2ccc(Cl)c(Cl)c2)n[nH]1	ZINC000020159415	182194242	/nfs/dbraw/zinc/19/42/42/182194242.db2.gz	BMTURAKQVVDNME-UHFFFAOYSA-N	-1	1	304.158	2.955	10	0		DFAEMM
CCc1ccccc1[N-]S(=O)(=O)c1ccccc1C(N)=S	ZINC000020559620	182231359	/nfs/dbraw/zinc/23/13/59/182231359.db2.gz	KWSPRZCTGGHYBT-UHFFFAOYSA-N	-1	1	320.439	2.684	10	0		DFAEMM
Nc1cc(Br)ccc1NC(=O)c1ccccc1[O-]	ZINC000020520946	182226547	/nfs/dbraw/zinc/22/65/47/182226547.db2.gz	AFLFRVDTZBUUOZ-UHFFFAOYSA-N	-1	1	307.147	2.989	10	0		DFAEMM
CC(C)(C)OC(=O)Nc1cccc([C@H]2CNCCN2C(=O)[O-])c1	ZINC000616637028	399493755	/nfs/dbraw/zinc/49/37/55/399493755.db2.gz	OJBBXWOQUWECCB-CYBMUJFWSA-N	-1	1	321.377	2.658	10	0		DFAEMM
COc1ccc([C@@H](C)N(C)CCC(=O)[O-])c(Br)c1	ZINC000263422955	286354102	/nfs/dbraw/zinc/35/41/02/286354102.db2.gz	PMMZQAJXUZXMMN-SECBINFHSA-N	-1	1	316.195	2.925	10	0		DFAEMM
CCOC(=O)c1c(Br)cc([O-])cc1OC(F)F	ZINC000575699535	430093802	/nfs/dbraw/zinc/09/38/02/430093802.db2.gz	HFYCQKFXOICMLF-UHFFFAOYSA-N	-1	1	311.078	2.933	10	0		DFAEMM
CCOC(=O)c1cc(OC(F)F)cc([O-])c1Br	ZINC000575699001	430094565	/nfs/dbraw/zinc/09/45/65/430094565.db2.gz	AKRFZGHEQJLJCA-UHFFFAOYSA-N	-1	1	311.078	2.933	10	0		DFAEMM
C[C@@H]1CN(Cc2ccccc2)CCN1Cc1ccoc1C(=O)[O-]	ZINC000382605977	600335785	/nfs/dbraw/zinc/33/57/85/600335785.db2.gz	XCDOMVUUXPSSAL-CQSZACIVSA-N	-1	1	314.385	2.684	10	0		DFAEMM
C[C@@H]1CN(Cc2ccccc2)CCN1Cc1occc1C(=O)[O-]	ZINC000382578507	600336213	/nfs/dbraw/zinc/33/62/13/600336213.db2.gz	CXUSLYTTXQRRKO-CQSZACIVSA-N	-1	1	314.385	2.684	10	0		DFAEMM
COc1ccc(CCc2cc(=O)c3c([O-])ccc(O)c3o2)cc1	ZINC000006018238	181306253	/nfs/dbraw/zinc/30/62/53/181306253.db2.gz	PCLFEHAPITXKJL-UHFFFAOYSA-N	-1	1	312.321	2.998	10	0	biogenic,in-vitro	DFAEMM
CCOC(=O)c1ccc2[nH]c([O-])c(Br)c(=O)c2c1	ZINC000606301967	399053771	/nfs/dbraw/zinc/05/37/71/399053771.db2.gz	QFKLTMXJRBWGFW-UHFFFAOYSA-N	-1	1	312.119	2.585	10	0		DFAEMM
COc1ccc([N-]S(=O)(=O)c2cccc(N)c2)cc1Cl	ZINC000019232024	182110337	/nfs/dbraw/zinc/11/03/37/182110337.db2.gz	OMUJDDKVVOINKT-UHFFFAOYSA-N	-1	1	312.778	2.732	10	0		DFAEMM
Nc1ccccc1S(=O)(=O)[N-]c1cccc2c1CCCC2	ZINC000019989265	182174721	/nfs/dbraw/zinc/17/47/21/182174721.db2.gz	VGCUJJCNUYTKGE-UHFFFAOYSA-N	-1	1	302.399	2.948	10	0		DFAEMM
Nc1ccccc1S(=O)(=O)[N-]c1ccc(F)c(Cl)c1	ZINC000020061398	182184849	/nfs/dbraw/zinc/18/48/49/182184849.db2.gz	RPOMYLJQCSMSEF-UHFFFAOYSA-N	-1	1	300.742	2.862	10	0		DFAEMM
CCN(CC)CC(=O)Nc1sc2c(c1C(=O)[O-])CC[C@@H](C)C2	ZINC000020342308	182209039	/nfs/dbraw/zinc/20/90/39/182209039.db2.gz	XKNKHJVLXSCCQM-SNVBAGLBSA-N	-1	1	324.446	2.851	10	0		DFAEMM
COCCN[C@@](C)(C(=O)[O-])c1cc(F)c(Cl)cc1Cl	ZINC000041735534	183218591	/nfs/dbraw/zinc/21/85/91/183218591.db2.gz	YUFQFNUDCJILQV-GFCCVEGCSA-N	-1	1	310.152	2.668	10	0		DFAEMM
CCOC(=O)c1cc(Br)c([O-])c(OC(F)F)c1	ZINC000575699052	430094272	/nfs/dbraw/zinc/09/42/72/430094272.db2.gz	BADSYEMBJLSQAZ-UHFFFAOYSA-N	-1	1	311.078	2.933	10	0		DFAEMM
Cc1ccc(NC(=O)CN(CCC(=O)[O-])C(C)C)c(Cl)c1	ZINC000037596185	600394674	/nfs/dbraw/zinc/39/46/74/600394674.db2.gz	UHCOFSOGGSJDIB-UHFFFAOYSA-N	-1	1	312.797	2.772	10	0		DFAEMM
Cc1ccc(C)c([N-]S(=O)(=O)c2ccccc2C(N)=S)c1	ZINC000020561463	182232579	/nfs/dbraw/zinc/23/25/79/182232579.db2.gz	XZEQNWNQNLEAKE-UHFFFAOYSA-N	-1	1	320.439	2.738	10	0		DFAEMM
COc1ccc([C@@H](C)N(C)CC(=O)[O-])c(Br)c1	ZINC000263395060	286354096	/nfs/dbraw/zinc/35/40/96/286354096.db2.gz	GIEGCBNLZVFMRL-MRVPVSSYSA-N	-1	1	302.168	2.535	10	0		DFAEMM
Cc1cc([N-]S(=O)(=O)c2ccccc2)cc2sc(N)nc21	ZINC000226314566	426620301	/nfs/dbraw/zinc/62/03/01/426620301.db2.gz	WDDJVYJOECOMDJ-UHFFFAOYSA-N	-1	1	319.411	2.988	10	0		DFAEMM
COC(=O)Cc1cc(Br)cc([O-])c1C(F)(F)F	ZINC000575712402	430096995	/nfs/dbraw/zinc/09/69/95/430096995.db2.gz	KZTGRWQJCRDKQC-UHFFFAOYSA-N	-1	1	313.069	2.889	10	0		DFAEMM
COC(=O)Cc1c(Br)c([O-])ccc1C(F)(F)F	ZINC000575712662	430097215	/nfs/dbraw/zinc/09/72/15/430097215.db2.gz	MRLXNWHAPVJDOB-UHFFFAOYSA-N	-1	1	313.069	2.889	10	0		DFAEMM
Nc1ccc(I)c([O-])c1C(F)(F)F	ZINC000575728293	430098530	/nfs/dbraw/zinc/09/85/30/430098530.db2.gz	MQJAPBRQOPPQIN-UHFFFAOYSA-N	-1	1	303.021	2.598	10	0		DFAEMM
COc1ccc([C@H]2COc3cc([O-])ccc3C2=O)c(OC)c1	ZINC000014811614	560099095	/nfs/dbraw/zinc/09/90/95/560099095.db2.gz	JOVYBWHPTQRVNZ-CQSZACIVSA-N	-1	1	300.310	2.768	10	0	endogenous,in-man	DFAEMM
COc1cccc(NC(=O)c2c([O-])n(C)c3ccccc3c2=O)c1	ZINC000006557238	181354512	/nfs/dbraw/zinc/35/45/12/181354512.db2.gz	ZPRKHMQRHQRJID-UHFFFAOYSA-N	-1	1	324.336	2.505	10	0		DFAEMM
CC(C)(C)OC(=O)Nc1cccc([C@@H]2CNCCN2C(=O)[O-])c1	ZINC000616636112	399493531	/nfs/dbraw/zinc/49/35/31/399493531.db2.gz	OJBBXWOQUWECCB-ZDUSSCGKSA-N	-1	1	321.377	2.658	10	0		DFAEMM
CCCc1cc(C(=O)Nc2nn[n-]n2)nc(-c2ccc(C)cc2)c1	ZINC000029316423	425824972	/nfs/dbraw/zinc/82/49/72/425824972.db2.gz	QOIDXWIVCUMBDX-UHFFFAOYSA-N	-1	1	322.372	2.775	10	0		DFAEMM
CCCc1ccc(-c2cc(C)cc(C(=O)Nc3nn[n-]n3)n2)cc1	ZINC000029316038	425825620	/nfs/dbraw/zinc/82/56/20/425825620.db2.gz	XXQPJIXXWPJSPB-UHFFFAOYSA-N	-1	1	322.372	2.775	10	0		DFAEMM
CCN(CCC(=O)[O-])Cc1cc(F)ccc1Br	ZINC000038024760	599780542	/nfs/dbraw/zinc/78/05/42/599780542.db2.gz	MHJUSLTUTJDRID-UHFFFAOYSA-N	-1	1	304.159	2.885	10	0		DFAEMM
O=C([O-])CSc1nc(-c2cc(Cl)cc(Cl)c2)n[nH]1	ZINC000037368428	600986301	/nfs/dbraw/zinc/98/63/01/600986301.db2.gz	LVGXMMRZNDRSCH-UHFFFAOYSA-N	-1	1	304.158	2.955	10	0		DFAEMM
CN(C)c1nc(-c2ccccc2O)nc2ccc(C(=O)[O-])cc21	ZINC000115195217	398750620	/nfs/dbraw/zinc/75/06/20/398750620.db2.gz	YFNLGCYTCQFPAE-UHFFFAOYSA-N	-1	1	309.325	2.767	10	0		DFAEMM
C[C@H](C(=O)c1ccc2c(c1)CCCC2)N1CCC[C@@H](C(=O)[O-])C1	ZINC000019776592	182146933	/nfs/dbraw/zinc/14/69/33/182146933.db2.gz	NMPKPAMWHFWJCU-CXAGYDPISA-N	-1	1	315.413	2.933	10	0		DFAEMM
COc1ccc(C(=O)Nc2ccc(Br)cn2)c([O-])c1	ZINC000020304796	182204693	/nfs/dbraw/zinc/20/46/93/182204693.db2.gz	DLJNFDUBIZDMIM-UHFFFAOYSA-N	-1	1	323.146	2.811	10	0		DFAEMM
Nc1ccc(S(=O)(=O)[N-]c2cc(Cl)cc(Cl)c2)cn1	ZINC000050633810	183792409	/nfs/dbraw/zinc/79/24/09/183792409.db2.gz	BODSFBPUFSAJPY-UHFFFAOYSA-N	-1	1	318.185	2.771	10	0		DFAEMM
O=C([O-])[C@@H]1C[N@@H+](Cc2cccc(Cl)c2)CC12CCOCC2	ZINC000008698651	425671773	/nfs/dbraw/zinc/67/17/73/425671773.db2.gz	BENMALFDCXEHDS-AWEZNQCLSA-N	-1	1	309.793	2.653	10	0		DFAEMM
O=C([O-])CCCCN1CCN(Cc2ccc(Cl)s2)CC1	ZINC000181578901	199321200	/nfs/dbraw/zinc/32/12/00/199321200.db2.gz	LIPMBHXBHQESGL-UHFFFAOYSA-N	-1	1	316.854	2.774	10	0		DFAEMM
CCCCOc1ccccc1-c1ncc(C(=O)OCC)c(=O)[n-]1	ZINC000039243748	398559312	/nfs/dbraw/zinc/55/93/12/398559312.db2.gz	QCQYODARJSKOCU-UHFFFAOYSA-N	-1	1	316.357	2.793	10	0		DFAEMM
COc1cnc(C=Cc2ccc(N(C)C(C)C)nc2)[n-]c1=O	ZINC000606442474	399072551	/nfs/dbraw/zinc/07/25/51/399072551.db2.gz	XXCCMILLSVGLNY-ALCCZGGFSA-N	-1	1	300.362	2.601	10	0		DFAEMM
Cc1ccc(NC(=O)[C@@H](C)Sc2nccc(=O)[n-]2)c(C)c1	ZINC000017946360	182088442	/nfs/dbraw/zinc/08/84/42/182088442.db2.gz	KDKVZASOSVJZFY-LLVKDONJSA-N	-1	1	303.387	2.506	10	0		DFAEMM
CCCCC(=O)Nc1sc2c(c1C(=O)[O-])CCN(CC)C2	ZINC000020335500	182209068	/nfs/dbraw/zinc/20/90/68/182209068.db2.gz	UTDKFBOWQGLGPQ-UHFFFAOYSA-N	-1	1	310.419	2.953	10	0		DFAEMM
CC(C)(C)OC(=O)N1c2ccccc2CC[C@H]1c1nn[n-]n1	ZINC000616667532	399496650	/nfs/dbraw/zinc/49/66/50/399496650.db2.gz	LYCOJWOZYIWUOJ-LBPRGKRZSA-N	-1	1	301.350	2.629	10	0		DFAEMM
Cc1c(C(=O)[O-])cc(C(C)(C)C)n1CCCN1CCOCC1	ZINC000000113744	425537164	/nfs/dbraw/zinc/53/71/64/425537164.db2.gz	CZNIFSBECUXHHB-UHFFFAOYSA-N	-1	1	308.422	2.515	10	0		DFAEMM
COc1cc(O)cc(OC)c1CCC(=O)c1ccc([O-])cc1	ZINC000014505475	425773187	/nfs/dbraw/zinc/77/31/87/425773187.db2.gz	WRSUVSOOJHAIRI-UHFFFAOYSA-N	-1	1	302.326	2.931	10	0	biogenic,in-vitro	DFAEMM
COc1cc([O-])c2c(=O)cc(-c3ccc(O)cc3)oc2c1O	ZINC000014757466	425774537	/nfs/dbraw/zinc/77/45/37/425774537.db2.gz	KOYNRSOHGXLRDW-UHFFFAOYSA-N	-1	1	300.266	2.585	10	0		DFAEMM
OC(c1nn[n-]n1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1	ZINC000027435367	425815967	/nfs/dbraw/zinc/81/59/67/425815967.db2.gz	UDOSTAIPHGRUEC-UHFFFAOYSA-N	-1	1	321.167	2.791	10	0		DFAEMM
[O-]c1ccc(F)cc1-c1nnc(I)s1	ZINC000150004255	426259721	/nfs/dbraw/zinc/25/97/21/426259721.db2.gz	XYMWUHCFPWFALK-UHFFFAOYSA-N	-1	1	322.102	2.654	10	0		DFAEMM
Cc1[nH]n(-c2ccc(Cl)c(Cl)c2)c(=O)c1CC(=O)[O-]	ZINC000034972622	398549493	/nfs/dbraw/zinc/54/94/93/398549493.db2.gz	GROYGOLUXGDXBB-QMMMGPOBSA-N	-1	1	301.129	2.807	10	0		DFAEMM
Cn1[n-]cc2c(=NC(=O)N[C@H]3CCCc4ccccc43)ccnc1-2	ZINC000606442790	399071618	/nfs/dbraw/zinc/07/16/18/399071618.db2.gz	BPBCJISKGSIJHL-HNNXBMFYSA-N	-1	1	321.384	2.541	10	0		DFAEMM
Nc1cc([N-]S(=O)(=O)c2cccc(F)c2)ccc1Cl	ZINC000040162421	183041645	/nfs/dbraw/zinc/04/16/45/183041645.db2.gz	XVHYKGPTPPJOPD-UHFFFAOYSA-N	-1	1	300.742	2.862	10	0		DFAEMM
Nc1cc(Cl)ccc1[N-]S(=O)(=O)c1ccc(F)cc1	ZINC000040162534	183041948	/nfs/dbraw/zinc/04/19/48/183041948.db2.gz	WXYJENYOFWRDJA-UHFFFAOYSA-N	-1	1	300.742	2.862	10	0		DFAEMM
O=C([O-])CCN(Cc1sccc1Br)C1CC1	ZINC000043676727	183378930	/nfs/dbraw/zinc/37/89/30/183378930.db2.gz	RKNKDCMGXUPQGY-UHFFFAOYSA-N	-1	1	304.209	2.950	10	0		DFAEMM
COC(=O)Cc1cc(C(F)(F)F)cc([O-])c1Br	ZINC000575712659	430097336	/nfs/dbraw/zinc/09/73/36/430097336.db2.gz	MLSUXHNNZXXEFJ-UHFFFAOYSA-N	-1	1	313.069	2.889	10	0		DFAEMM
O=C([O-])c1ccc(S(=O)(=O)Nc2cc(Cl)ccc2F)o1	ZINC000037464458	599736072	/nfs/dbraw/zinc/73/60/72/599736072.db2.gz	GUAKOHJTFODETA-UHFFFAOYSA-N	-1	1	319.697	2.571	10	0		DFAEMM
Nc1cc(F)ccc1[N-]S(=O)(=O)c1cccc(Cl)c1	ZINC000034955813	398549284	/nfs/dbraw/zinc/54/92/84/398549284.db2.gz	YSZHDIZYNDOMHE-UHFFFAOYSA-N	-1	1	300.742	2.862	10	0		DFAEMM
Cc1[nH]n(-c2ccc(Cl)cc2Cl)c(=O)c1CC(=O)[O-]	ZINC000034972628	398549939	/nfs/dbraw/zinc/54/99/39/398549939.db2.gz	OUCPZASSXPBHIH-QMMMGPOBSA-N	-1	1	301.129	2.807	10	0		DFAEMM
C[C@@H](Sc1nccc(=O)[n-]1)C(=O)Nc1ccc(Cl)cc1	ZINC000005237951	181219534	/nfs/dbraw/zinc/21/95/34/181219534.db2.gz	AEGBCLGXIKRLQF-MRVPVSSYSA-N	-1	1	309.778	2.543	10	0		DFAEMM
CCOC(=O)CCc1ccc([O-])c(C(=O)Nc2cccnc2)c1	ZINC000116767224	398762843	/nfs/dbraw/zinc/76/28/43/398762843.db2.gz	VMWGMUQWKLSYDV-UHFFFAOYSA-N	-1	1	314.341	2.535	10	0		DFAEMM
Cc1cc(C(=O)[N-]c2nnc(-c3ccc(Cl)cc3)o2)no1	ZINC000009204599	181606734	/nfs/dbraw/zinc/60/67/34/181606734.db2.gz	HPBSAQZOKIVIBN-UHFFFAOYSA-N	-1	1	304.693	2.939	10	0		DFAEMM
C[C@@H](Sc1nccc(=O)[n-]1)C(=O)Nc1ccccc1Cl	ZINC000017946349	182088329	/nfs/dbraw/zinc/08/83/29/182088329.db2.gz	NGNISGKEVYFSME-MRVPVSSYSA-N	-1	1	309.778	2.543	10	0		DFAEMM
C[C@@H](C(=O)c1ccc2c(c1)CCCC2)N1CCC[C@@H](C(=O)[O-])C1	ZINC000019776593	182146815	/nfs/dbraw/zinc/14/68/15/182146815.db2.gz	NMPKPAMWHFWJCU-SUMWQHHRSA-N	-1	1	315.413	2.933	10	0		DFAEMM
CCN1CCc2c(sc(NC(=O)CC(C)C)c2C(=O)[O-])C1	ZINC000020335514	182209127	/nfs/dbraw/zinc/20/91/27/182209127.db2.gz	NFTILFDBZHKABL-UHFFFAOYSA-N	-1	1	310.419	2.809	10	0		DFAEMM
CC(=O)c1ccccc1NC(=O)c1c[n-]c2ccccc2c1=O	ZINC000040176890	183044018	/nfs/dbraw/zinc/04/40/18/183044018.db2.gz	KXLUYRLXMJRSDC-UHFFFAOYSA-N	-1	1	306.321	2.983	10	0		DFAEMM
O=c1[n-]c(-c2cccs2)nc2c1nnn2Cc1ccccc1	ZINC000059086982	184134488	/nfs/dbraw/zinc/13/44/88/184134488.db2.gz	CHVZHARQIJTTNC-UHFFFAOYSA-N	-1	1	309.354	2.704	10	0		DFAEMM
Cc1ccc(S(=O)(=O)c2c[n-]c3nc(C)ccc3c2=O)cc1	ZINC000064591176	184301107	/nfs/dbraw/zinc/30/11/07/184301107.db2.gz	HKYPQRPXVSGMQC-UHFFFAOYSA-N	-1	1	314.366	2.785	10	0		DFAEMM
COc1cc(N)c(C)cc1[N-]S(=O)(=O)c1ccc(C)cc1	ZINC000098089994	286227531	/nfs/dbraw/zinc/22/75/31/286227531.db2.gz	CGYSECDGLSGHNT-UHFFFAOYSA-N	-1	1	306.387	2.695	10	0		DFAEMM
O=C([O-])c1sccc1CN1CCN(Cc2ccccc2)CC1	ZINC000390757562	601804407	/nfs/dbraw/zinc/80/44/07/601804407.db2.gz	JGFQAJJNAACFFL-UHFFFAOYSA-N	-1	1	316.426	2.764	10	0		DFAEMM
Nc1cccc(S(=O)(=O)[N-]c2ccc(F)c(Cl)c2)c1	ZINC000034940554	398549905	/nfs/dbraw/zinc/54/99/05/398549905.db2.gz	ZOLFIVSAWGODTA-UHFFFAOYSA-N	-1	1	300.742	2.862	10	0		DFAEMM
Nc1nc2ccc([N-]S(=O)(=O)c3ccccc3)cc2s1	ZINC000147119392	186038934	/nfs/dbraw/zinc/03/89/34/186038934.db2.gz	BGIFZXHYUVHUSD-UHFFFAOYSA-N	-1	1	305.384	2.679	10	0		DFAEMM
Cc1cc(=O)[n-]c(S[C@@H](C)C(=O)Nc2cccc(C)c2C)n1	ZINC000005237897	181219540	/nfs/dbraw/zinc/21/95/40/181219540.db2.gz	XGPGUSGUBTXGLA-LBPRGKRZSA-N	-1	1	317.414	2.814	10	0		DFAEMM
Cc1ccc(NC(=O)[C@H](C)Sc2nccc(=O)[n-]2)cc1Cl	ZINC000005238059	181219652	/nfs/dbraw/zinc/21/96/52/181219652.db2.gz	OYJLRJMNNADSFU-VIFPVBQESA-N	-1	1	323.805	2.851	10	0		DFAEMM
O=S(=O)([N-]c1ccc(F)c(Cl)c1)c1cccc(O)c1	ZINC000019733685	182139565	/nfs/dbraw/zinc/13/95/65/182139565.db2.gz	XNBNWKXKFZWGOM-UHFFFAOYSA-N	-1	1	301.726	2.986	10	0		DFAEMM
O=C([O-])Cc1ccc(NC(=O)c2ccc(Cl)cc2O)cc1	ZINC000020565315	182233323	/nfs/dbraw/zinc/23/33/23/182233323.db2.gz	HFWXTSQPAKYPQT-UHFFFAOYSA-N	-1	1	305.717	2.925	10	0		DFAEMM
O=C([O-])c1cc2[nH]nc(I)c2cc1Cl	ZINC000096321156	398659850	/nfs/dbraw/zinc/65/98/50/398659850.db2.gz	OBODVSLNPOSKHD-UHFFFAOYSA-N	-1	1	322.489	2.519	10	0		DFAEMM
CN(C(=O)c1c([O-])n(C)c2ccccc2c1=O)c1ccccc1	ZINC000005783605	181283455	/nfs/dbraw/zinc/28/34/55/181283455.db2.gz	ONCYIVQBAJEKOT-UHFFFAOYSA-N	-1	1	308.337	2.521	10	0		DFAEMM
O=C1c2cccc3c([O-])ccc(c32)C(=O)N1Cc1ccccn1	ZINC000006393693	181337218	/nfs/dbraw/zinc/33/72/18/181337218.db2.gz	QJFNJLBGMFFNHO-UHFFFAOYSA-N	-1	1	304.305	2.737	10	0		DFAEMM
COc1ccc([N-]S(=O)(=O)c2cccc(O)c2)cc1Cl	ZINC000019733687	182139181	/nfs/dbraw/zinc/13/91/81/182139181.db2.gz	QRRFVMIPQMVQIQ-UHFFFAOYSA-N	-1	1	313.762	2.855	10	0		DFAEMM
COc1ccc([N-]S(=O)(=O)c2ccc(Cl)cc2)c(N)c1	ZINC000021793191	182290077	/nfs/dbraw/zinc/29/00/77/182290077.db2.gz	BXOMEIYIWCZNBM-UHFFFAOYSA-N	-1	1	312.778	2.732	10	0		DFAEMM
COP(=O)([N-]C(=O)Nc1nc2ccccc2s1)OC	ZINC000001659724	425584328	/nfs/dbraw/zinc/58/43/28/425584328.db2.gz	SSCBVRKQMZPNEP-UHFFFAOYSA-N	-1	1	301.264	2.819	10	0		DFAEMM
COP(=O)(N=C([O-])Nc1nc2ccccc2s1)OC	ZINC000001659724	425584333	/nfs/dbraw/zinc/58/43/33/425584333.db2.gz	SSCBVRKQMZPNEP-UHFFFAOYSA-N	-1	1	301.264	2.819	10	0		DFAEMM
O=C([O-])c1ccccc1C(=O)c1ccc(N2CCCC2)cc1O	ZINC000033986163	425842593	/nfs/dbraw/zinc/84/25/93/425842593.db2.gz	XUYADCDXDRMDEV-UHFFFAOYSA-N	-1	1	311.337	2.922	10	0		DFAEMM
CC1(C)OC[C@H](c2ccccc2C[N-]C(=O)C(F)(F)F)O1	ZINC000584590954	337373441	/nfs/dbraw/zinc/37/34/41/337373441.db2.gz	BGYYTWYPTMQFME-LLVKDONJSA-N	-1	1	303.280	2.689	10	0		DFAEMM
CCN(C(=O)[O-])c1ccc(NCc2ccc(F)cc2)nc1N	ZINC000090450112	185297036	/nfs/dbraw/zinc/29/70/36/185297036.db2.gz	UGCGCXWTXUUBDY-UHFFFAOYSA-N	-1	1	304.325	2.919	10	0		DFAEMM
O=C(Nc1ccc(Br)cn1)c1cc(F)ccc1[O-]	ZINC000090549694	185302286	/nfs/dbraw/zinc/30/22/86/185302286.db2.gz	OWYGSTLQNOXYMS-UHFFFAOYSA-N	-1	1	311.110	2.941	10	0		DFAEMM
O=S(=O)([N-]c1cccc2c1CCCN2)c1cccc(F)c1	ZINC000020014986	182178371	/nfs/dbraw/zinc/17/83/71/182178371.db2.gz	MASPGTQOBHLCEY-UHFFFAOYSA-N	-1	1	306.362	2.985	10	0		DFAEMM
CCc1cccc([N-]S(=O)(=O)c2cccc(C(N)=S)c2)c1	ZINC000020018639	182179195	/nfs/dbraw/zinc/17/91/95/182179195.db2.gz	JSXBEGXKLJODNG-UHFFFAOYSA-N	-1	1	320.439	2.684	10	0		DFAEMM
O=C([O-])Cc1c(Br)ccc(Br)c1O	ZINC000575694848	430092656	/nfs/dbraw/zinc/09/26/56/430092656.db2.gz	OUSDJULIDKEBRM-UHFFFAOYSA-N	-1	1	309.941	2.544	10	0		DFAEMM
Cc1ccc(S(=O)(=O)c2c[n-]c3ccccc3c2=O)cc1C	ZINC000004903840	181170861	/nfs/dbraw/zinc/17/08/61/181170861.db2.gz	PDHLHKDPCGUUDL-UHFFFAOYSA-N	-1	1	313.378	2.978	10	0		DFAEMM
Cc1ccc(NC(=O)[C@H](C)Sc2nccc(=O)[n-]2)c(C)c1	ZINC000017946363	182088244	/nfs/dbraw/zinc/08/82/44/182088244.db2.gz	KDKVZASOSVJZFY-NSHDSACASA-N	-1	1	303.387	2.506	10	0		DFAEMM
O=C([O-])Cc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1	ZINC000019851775	182157389	/nfs/dbraw/zinc/15/73/89/182157389.db2.gz	XVBYHCMSKCFTEA-UHFFFAOYSA-N	-1	1	324.424	2.632	10	0		DFAEMM
[O-]c1c(Br)cc(Br)cc1/C=C/CO	ZINC000040545462	183099057	/nfs/dbraw/zinc/09/90/57/183099057.db2.gz	FMGQHKLBMCCFSH-OWOJBTEDSA-N	-1	1	307.969	2.923	10	0		DFAEMM
O=c1ccnc(SCc2cc(Cl)cc3c2OCOC3)[n-]1	ZINC000012339158	425723879	/nfs/dbraw/zinc/72/38/79/425723879.db2.gz	PFUJFWGPDONLLF-UHFFFAOYSA-N	-1	1	310.762	2.994	10	0		DFAEMM
[O-]c1c(F)cc(OC(F)F)cc1I	ZINC000575659716	430088511	/nfs/dbraw/zinc/08/85/11/430088511.db2.gz	JVKJTXPEPDFDKT-UHFFFAOYSA-N	-1	1	304.005	2.737	10	0		DFAEMM
Cc1cccc2nc(CCC(=O)NC(C)(C)CCC(=O)[O-])[nH]c21	ZINC000237671581	302050745	/nfs/dbraw/zinc/05/07/45/302050745.db2.gz	WRGROLHWXMGUGG-UHFFFAOYSA-N	-1	1	317.389	2.564	10	0		DFAEMM
CN1CCN(C(=O)c2ccc(C(=O)[O-])s2)C2(CCCCC2)C1	ZINC000823783887	600833027	/nfs/dbraw/zinc/83/30/27/600833027.db2.gz	NYTFQBUOEHESSN-UHFFFAOYSA-N	-1	1	322.430	2.537	10	0		DFAEMM
O=C([O-])[C@@H](O)c1ccc(C(F)(F)F)c(O)c1C(F)(F)F	ZINC000514283910	398357726	/nfs/dbraw/zinc/35/77/26/398357726.db2.gz	MQENWQHAUJUNQZ-LURJTMIESA-N	-1	1	304.142	2.548	10	0		DFAEMM
Cc1cccc([N-]S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c1	ZINC000003907525	181055764	/nfs/dbraw/zinc/05/57/64/181055764.db2.gz	FVLSXGNSQKPXJN-UHFFFAOYSA-N	-1	1	316.382	2.681	10	0		DFAEMM
Cc1ccc([N+](=O)[O-])cc1Nc1nc(-c2cccnc2)cc(=O)[n-]1	ZINC000138532420	398878739	/nfs/dbraw/zinc/87/87/39/398878739.db2.gz	SSWKNADLBNTMGX-UHFFFAOYSA-N	-1	1	323.312	2.792	10	0		DFAEMM
Cc1ccc(S(=O)(=O)c2cnc3ccc(C)cc3c2O)cc1	ZINC000006738170	181379811	/nfs/dbraw/zinc/37/98/11/181379811.db2.gz	BRTBPFJYIUXRKQ-UHFFFAOYSA-N	-1	1	313.378	2.978	10	0		DFAEMM
Cc1ccc(S(=O)(=O)c2c[n-]c3ccc(C)cc3c2=O)cc1	ZINC000006738170	181379812	/nfs/dbraw/zinc/37/98/12/181379812.db2.gz	BRTBPFJYIUXRKQ-UHFFFAOYSA-N	-1	1	313.378	2.978	10	0		DFAEMM
Cc1cc(C)n(-c2nc(C=Cc3ccnn3C(C)C)cc(=O)[n-]2)n1	ZINC000606445269	399071980	/nfs/dbraw/zinc/07/19/80/399071980.db2.gz	BWTVDLSMXVENSZ-WAYWQWQTSA-N	-1	1	324.388	2.933	10	0		DFAEMM
O=C([O-])[C@@H]1C[N@@H+](Cc2ccccc2Cl)CC12CCOCC2	ZINC000008698653	425672495	/nfs/dbraw/zinc/67/24/95/425672495.db2.gz	HITCRBCUNBZLTE-ZDUSSCGKSA-N	-1	1	309.793	2.653	10	0		DFAEMM
COc1cc(CNC(=O)c2cc(Cl)ccc2[O-])cc(OC)c1	ZINC000090527258	185300674	/nfs/dbraw/zinc/30/06/74/185300674.db2.gz	HPJMVMMJOIWFCP-UHFFFAOYSA-N	-1	1	321.760	2.993	10	0		DFAEMM
[O-]c1cc(F)c(I)c(Br)c1	ZINC000307267929	398510965	/nfs/dbraw/zinc/51/09/65/398510965.db2.gz	JLLNLQFHKGNSEL-UHFFFAOYSA-N	-1	1	316.895	2.898	10	0		DFAEMM
C[C@H](Sc1nccc(=O)[n-]1)C(=O)Nc1ccccc1Cl	ZINC000017946352	182088092	/nfs/dbraw/zinc/08/80/92/182088092.db2.gz	NGNISGKEVYFSME-QMMMGPOBSA-N	-1	1	309.778	2.543	10	0		DFAEMM
Cc1ccc(F)cc1[N-]S(=O)(=O)c1ccc(C(N)=S)cc1	ZINC000020559496	182231479	/nfs/dbraw/zinc/23/14/79/182231479.db2.gz	QPQSUWRIOPNTMO-UHFFFAOYSA-N	-1	1	324.402	2.569	10	0		DFAEMM
Cc1cc(F)ccc1[N-]S(=O)(=O)c1ccccc1C(N)=S	ZINC000020550375	182230227	/nfs/dbraw/zinc/23/02/27/182230227.db2.gz	UIZCOFAQGGATOB-UHFFFAOYSA-N	-1	1	324.402	2.569	10	0		DFAEMM
O=C([O-])c1[nH+]nc2ccc(-c3ccc(Cl)cc3)cc2c1[O-]	ZINC000098180360	426480604	/nfs/dbraw/zinc/48/06/04/426480604.db2.gz	BOTJGUFKXTXSKA-UHFFFAOYSA-N	-1	1	300.701	2.942	10	0		DFAEMM
COc1cc(=O)c2c([O-])c(O)c(-c3ccccc3)oc-2c1OC	ZINC000014757327	571722661	/nfs/dbraw/zinc/72/26/61/571722661.db2.gz	CILMBWBPHLLNEH-UHFFFAOYSA-N	-1	1	314.293	2.888	10	0	endogenous,in-man	DFAEMM
COc1cc([O-])c2c(=O)c(O)c(-c3ccccc3)oc2c1OC	ZINC000014757327	571722665	/nfs/dbraw/zinc/72/26/65/571722665.db2.gz	CILMBWBPHLLNEH-UHFFFAOYSA-N	-1	1	314.293	2.888	10	0	endogenous,in-man	DFAEMM
Nc1ccc(F)c([N-]S(=O)(=O)c2ccccc2Cl)c1	ZINC000034957253	398549359	/nfs/dbraw/zinc/54/93/59/398549359.db2.gz	ZHZGVNBJPJLSSA-UHFFFAOYSA-N	-1	1	300.742	2.862	10	0		DFAEMM
COc1ccc([N-]S(=O)(=O)c2ccccc2O)cc1Cl	ZINC000071670450	191003028	/nfs/dbraw/zinc/00/30/28/191003028.db2.gz	QDBLSVFMTOKKNC-UHFFFAOYSA-N	-1	1	313.762	2.855	10	0		DFAEMM
O=S(=O)([N-]c1ccnc(Br)c1)c1ccccc1	ZINC000114854400	398748202	/nfs/dbraw/zinc/74/82/02/398748202.db2.gz	PQERXEVLQIUTHC-UHFFFAOYSA-N	-1	1	313.176	2.645	10	0		DFAEMM
CCc1c(C)nc(SCc2ccc(C(=O)OC)cc2)[n-]c1=O	ZINC000005155385	181210665	/nfs/dbraw/zinc/21/06/65/181210665.db2.gz	NRJGKTMSBDGXOK-UHFFFAOYSA-N	-1	1	318.398	2.720	10	0		DFAEMM
O=S1(=O)[N-]N=C(NCc2ccc(F)cc2)c2ccccc21	ZINC000017213990	182080015	/nfs/dbraw/zinc/08/00/15/182080015.db2.gz	NLSILBUZGQYOAE-UHFFFAOYSA-N	-1	1	305.334	2.591	10	0		DFAEMM
CCN(CC)CC(=O)Nc1sc2c(c1C(=O)[O-])CC[C@H](C)C2	ZINC000020342305	182209418	/nfs/dbraw/zinc/20/94/18/182209418.db2.gz	XKNKHJVLXSCCQM-JTQLQIEISA-N	-1	1	324.446	2.851	10	0		DFAEMM
Nc1cc(S(=O)(=O)[N-]c2cccc(F)c2)ccc1Cl	ZINC000021814795	182292596	/nfs/dbraw/zinc/29/25/96/182292596.db2.gz	AIQYLECIICNJFH-UHFFFAOYSA-N	-1	1	300.742	2.862	10	0		DFAEMM
O=S(=O)([N-]Cc1ccccc1)c1nc2ccccc2s1	ZINC000038880936	183012271	/nfs/dbraw/zinc/01/22/71/183012271.db2.gz	PIFBXDVDAAEVBK-UHFFFAOYSA-N	-1	1	304.396	2.775	10	0		DFAEMM
CS(=O)(=O)c1ccc2[nH]c([O-])c(-c3ccccc3)c(=O)c2c1	ZINC000040565353	183103814	/nfs/dbraw/zinc/10/38/14/183103814.db2.gz	CVTHIBARZDDKKN-UHFFFAOYSA-N	-1	1	315.350	2.717	10	0		DFAEMM
CC(C)N(CCC(N)=S)C(=O)c1cc(Cl)ccc1[O-]	ZINC000042528781	183281222	/nfs/dbraw/zinc/28/12/22/183281222.db2.gz	KNNCXSXKNPEMJX-UHFFFAOYSA-N	-1	1	300.811	2.572	10	0		DFAEMM
[O-]c1ccc(I)c(OC(F)F)c1F	ZINC000575659975	430088835	/nfs/dbraw/zinc/08/88/35/430088835.db2.gz	MMJRIDNXGQXVFB-UHFFFAOYSA-N	-1	1	304.005	2.737	10	0		DFAEMM
[O-]c1c(I)ccc(F)c1OC(F)F	ZINC000575659752	430089154	/nfs/dbraw/zinc/08/91/54/430089154.db2.gz	KHZSHQCIFPWASV-UHFFFAOYSA-N	-1	1	304.005	2.737	10	0		DFAEMM
C[C@@H]1CN(Cc2ccccc2)CCN1Cc1cc(C(=O)[O-])co1	ZINC000382598840	600336259	/nfs/dbraw/zinc/33/62/59/600336259.db2.gz	POWYVCHASUICFK-CQSZACIVSA-N	-1	1	314.385	2.684	10	0		DFAEMM
CCCCc1nc(-c2ccccc2)c(C(=O)OCC)c(=O)[n-]1	ZINC000038818164	398557268	/nfs/dbraw/zinc/55/72/68/398557268.db2.gz	HNUCDSQYYNIMNA-UHFFFAOYSA-N	-1	1	300.358	2.956	10	0		DFAEMM
CCCN1CNc2c(c(=O)[n-]c(=S)n2Cc2ccccc2)C1	ZINC000073738974	191351216	/nfs/dbraw/zinc/35/12/16/191351216.db2.gz	GDVQFAXWLLYJML-UHFFFAOYSA-N	-1	1	316.430	2.549	10	0		DFAEMM
Cc1cc(=O)[n-]c(S[C@H](C)C(=O)Nc2ccccc2Cl)n1	ZINC000005237945	181219828	/nfs/dbraw/zinc/21/98/28/181219828.db2.gz	VZHNFUIPIIRWBG-SECBINFHSA-N	-1	1	323.805	2.851	10	0		DFAEMM
CC(C)N(CCC(N)=S)C(=O)c1ccc(Cl)cc1[O-]	ZINC000042528755	183281181	/nfs/dbraw/zinc/28/11/81/183281181.db2.gz	UQUQXXGVFNFXTO-UHFFFAOYSA-N	-1	1	300.811	2.572	10	0		DFAEMM
COc1ccc(C[N@H+]2Cc3cc(F)ccc3C[C@@H]2C(=O)[O-])cc1	ZINC000008698980	425672082	/nfs/dbraw/zinc/67/20/82/425672082.db2.gz	YUDGDJUJNRHKDA-QGZVFWFLSA-N	-1	1	315.344	2.846	10	0		DFAEMM
COc1ccc(CN2Cc3cc(F)ccc3C[C@@H]2C(=O)[O-])cc1	ZINC000008698980	425672087	/nfs/dbraw/zinc/67/20/87/425672087.db2.gz	YUDGDJUJNRHKDA-QGZVFWFLSA-N	-1	1	315.344	2.846	10	0		DFAEMM
Cc1nnc(-c2cccc(S(=O)(=O)[N-]c3ccccc3)c2)o1	ZINC000013364702	425753945	/nfs/dbraw/zinc/75/39/45/425753945.db2.gz	ASGVWZBQIPGRCR-UHFFFAOYSA-N	-1	1	315.354	2.846	10	0		DFAEMM
CCCCc1cc(C(=O)Nc2nn[n-]n2)nc(-c2ccccc2)c1	ZINC000029314739	425824994	/nfs/dbraw/zinc/82/49/94/425824994.db2.gz	LZVHSBJWXOAQBQ-UHFFFAOYSA-N	-1	1	322.372	2.857	10	0		DFAEMM
COC(=O)Cc1cc([O-])c(C(F)(F)F)cc1Br	ZINC000575712421	430097273	/nfs/dbraw/zinc/09/72/73/430097273.db2.gz	LQDVNJKZXGTFPT-UHFFFAOYSA-N	-1	1	313.069	2.889	10	0		DFAEMM
O=C([O-])CN(C(=O)c1ccc(Cl)cc1O)c1ccccc1	ZINC000037584551	600604213	/nfs/dbraw/zinc/60/42/13/600604213.db2.gz	WTMGNCHFBGELOH-UHFFFAOYSA-N	-1	1	305.717	2.777	10	0		DFAEMM
O=C([O-])c1occc1CNCc1cnn(Cc2ccccc2)c1	ZINC000390401080	605057386	/nfs/dbraw/zinc/05/73/86/605057386.db2.gz	VNNOSQPUCVTITC-UHFFFAOYSA-N	-1	1	311.341	2.512	10	0		DFAEMM
Cn1[n-]cc2c(=NC(=O)N[C@@H]3CCCc4ccccc43)ccnc1-2	ZINC000606442791	399071707	/nfs/dbraw/zinc/07/17/07/399071707.db2.gz	BPBCJISKGSIJHL-OAHLLOKOSA-N	-1	1	321.384	2.541	10	0		DFAEMM
CC(=O)Nc1nc(C=O)c(CCCCc2ccccc2)c(=O)[n-]1	ZINC000017039612	182070534	/nfs/dbraw/zinc/07/05/34/182070534.db2.gz	NSUGYBILZBKQMF-UHFFFAOYSA-N	-1	1	313.357	2.519	10	0		DFAEMM
O=S(=O)([N-]c1ccc(CCO)cc1)c1cccc(Cl)c1	ZINC000019781537	182147584	/nfs/dbraw/zinc/14/75/84/182147584.db2.gz	XCTBYBFIVOOPNV-UHFFFAOYSA-N	-1	1	311.790	2.676	10	0		DFAEMM
COc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc(N)cc1	ZINC000020023284	182179534	/nfs/dbraw/zinc/17/95/34/182179534.db2.gz	YDEXVPASRWJNGD-UHFFFAOYSA-N	-1	1	312.778	2.732	10	0		DFAEMM
Nc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)c(Cl)c1	ZINC000021506650	182275630	/nfs/dbraw/zinc/27/56/30/182275630.db2.gz	CJASLRNQFDVXPL-UHFFFAOYSA-N	-1	1	300.742	2.862	10	0		DFAEMM
COCCN[C@](C)(C(=O)[O-])c1cc(F)c(Cl)cc1Cl	ZINC000041735537	183218583	/nfs/dbraw/zinc/21/85/83/183218583.db2.gz	YUFQFNUDCJILQV-LBPRGKRZSA-N	-1	1	310.152	2.668	10	0		DFAEMM
O=S(=O)(c1ccc([O-])cc1)c1ccc(Br)cc1	ZINC000001593160	296469276	/nfs/dbraw/zinc/46/92/76/296469276.db2.gz	QWJWBOCALGDPED-UHFFFAOYSA-N	-1	1	313.172	2.988	10	0		DFAEMM
CO[C@@H](C)c1nc(CN2C[C@@H]3CCC[C@@]3(C(=O)[O-])C2)cs1	ZINC000262107975	146333947	/nfs/dbraw/zinc/33/39/47/146333947.db2.gz	IHKZNDYMTZVUCZ-ZIBATOQPSA-N	-1	1	310.419	2.537	10	0		DFAEMM
COc1cc(C=Cc2nc3c([O-])cccc3c(=O)[nH]2)cc(OC)c1	ZINC000045817580	425862614	/nfs/dbraw/zinc/86/26/14/425862614.db2.gz	XDCRQZZXIDRECR-VOTSOKGWSA-N	-1	1	324.336	2.816	10	0		DFAEMM
O=C([O-])[C@H](O)c1ccc(C(F)(F)F)c(O)c1C(F)(F)F	ZINC000514283911	398357497	/nfs/dbraw/zinc/35/74/97/398357497.db2.gz	MQENWQHAUJUNQZ-ZCFIWIBFSA-N	-1	1	304.142	2.548	10	0		DFAEMM
[O-]c1cc(-c2cn[nH]n2)c(Br)cc1Br	ZINC000033978229	398547715	/nfs/dbraw/zinc/54/77/15/398547715.db2.gz	PGLCHJVHPYBFQZ-UHFFFAOYSA-N	-1	1	318.956	2.702	10	0		DFAEMM
CC(C)Oc1ccc([N-]S(=O)(=O)c2ccccc2O)cc1	ZINC000071663387	191000084	/nfs/dbraw/zinc/00/00/84/191000084.db2.gz	YARIBBBGBIZANC-UHFFFAOYSA-N	-1	1	307.371	2.980	10	0		DFAEMM
CCCOc1cc(C=C2SC(N)=NC2=O)cc(Cl)c1[O-]	ZINC000144981619	398906829	/nfs/dbraw/zinc/90/68/29/398906829.db2.gz	ZYNTVGNQIXJEFU-POHAHGRESA-N	-1	1	312.778	2.763	10	0		DFAEMM
COc1cc(OC)cc(C(=O)c2ccc(OC)c(OC)c2[O-])c1	ZINC000150167195	398919962	/nfs/dbraw/zinc/91/99/62/398919962.db2.gz	JEXRMQLQZYNEAB-UHFFFAOYSA-N	-1	1	318.325	2.658	10	0		DFAEMM
Nc1cc(=O)[n-]c(SCc2ccc(OC(F)(F)F)cc2)n1	ZINC000020368676	182212560	/nfs/dbraw/zinc/21/25/60/182212560.db2.gz	UVMNLUAKEBPYGG-UHFFFAOYSA-N	-1	1	317.292	2.543	10	0		DFAEMM
Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc(C(N)=S)cc1	ZINC000020567025	182233045	/nfs/dbraw/zinc/23/30/45/182233045.db2.gz	YFPLKIUUPMTECJ-UHFFFAOYSA-N	-1	1	320.439	2.738	10	0		DFAEMM
[O-]c1cc(OC(F)F)c(I)cc1F	ZINC000575659084	430088241	/nfs/dbraw/zinc/08/82/41/430088241.db2.gz	AXPCWVMAOSBBJG-UHFFFAOYSA-N	-1	1	304.005	2.737	10	0		DFAEMM
COc1cc2occ(-c3ccc(O)cc3)c(=O)c2c([O-])c1OC	ZINC000014759246	560225616	/nfs/dbraw/zinc/22/56/16/560225616.db2.gz	JDKYUORVNMYEIK-UHFFFAOYSA-N	-1	1	314.293	2.888	10	0	in-vitro	DFAEMM
O=C([O-])c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2F)o1	ZINC000036983649	599734375	/nfs/dbraw/zinc/73/43/75/599734375.db2.gz	WSZYKRBQKYHMJH-UHFFFAOYSA-N	-1	1	319.697	2.571	10	0		DFAEMM
Cc1cccc(NC(=O)[C@H](C)Sc2nccc(=O)[n-]2)c1C	ZINC000005237899	181219673	/nfs/dbraw/zinc/21/96/73/181219673.db2.gz	NIKZJIWXMWGTNB-NSHDSACASA-N	-1	1	303.387	2.506	10	0		DFAEMM
Cc1cccc(NC(=O)[C@@H](C)Sc2nccc(=O)[n-]2)c1C	ZINC000005237898	181219996	/nfs/dbraw/zinc/21/99/96/181219996.db2.gz	NIKZJIWXMWGTNB-LLVKDONJSA-N	-1	1	303.387	2.506	10	0		DFAEMM
O=C(Nc1cncc(Br)c1)c1ccc(O)cc1[O-]	ZINC000153091354	283352385	/nfs/dbraw/zinc/35/23/85/283352385.db2.gz	YKNPNKCYGWKNQJ-UHFFFAOYSA-N	-1	1	309.119	2.508	10	0		DFAEMM
O=S(=O)([N-]c1ccc(CCO)cc1)c1ccc(Cl)cc1	ZINC000019781514	182147780	/nfs/dbraw/zinc/14/77/80/182147780.db2.gz	YLHOUCJMQZOGEP-UHFFFAOYSA-N	-1	1	311.790	2.676	10	0		DFAEMM
Cc1cccc([N-]S(=O)(=O)c2ccccc2C(N)=S)c1C	ZINC000019982002	182172894	/nfs/dbraw/zinc/17/28/94/182172894.db2.gz	WVBSECAZPMSJFP-UHFFFAOYSA-N	-1	1	320.439	2.738	10	0		DFAEMM
CN1CCc2c(sc(NC(=O)C3CCCCC3)c2C(=O)[O-])C1	ZINC000020335289	182209237	/nfs/dbraw/zinc/20/92/37/182209237.db2.gz	KKSARSGXOANLOR-UHFFFAOYSA-N	-1	1	322.430	2.953	10	0		DFAEMM
CCc1ccccc1[N-]S(=O)(=O)c1ccc(C(N)=S)cc1	ZINC000020553612	182231060	/nfs/dbraw/zinc/23/10/60/182231060.db2.gz	AYCLQHCVRDLFRW-UHFFFAOYSA-N	-1	1	320.439	2.684	10	0		DFAEMM
O=C([O-])[C@@H]1Cc2ccc(F)cc2CN1Cc1ccc(F)cc1	ZINC000016082855	425782845	/nfs/dbraw/zinc/78/28/45/425782845.db2.gz	LAEWPTVKQNNONI-INIZCTEOSA-N	-1	1	303.308	2.976	10	0		DFAEMM
[O-]c1c(I)c(F)ccc1OC(F)F	ZINC000575659220	430089334	/nfs/dbraw/zinc/08/93/34/430089334.db2.gz	FNWKASDZQLSIGC-UHFFFAOYSA-N	-1	1	304.005	2.737	10	0		DFAEMM
COC(=O)Cc1c(Br)ccc([O-])c1C(F)(F)F	ZINC000575712077	430097316	/nfs/dbraw/zinc/09/73/16/430097316.db2.gz	DNTVKXKJZSHBFS-UHFFFAOYSA-N	-1	1	313.069	2.889	10	0		DFAEMM
CCC[C@@](C)(NCC(=O)Nc1ccc(Cl)cc1C)C(=O)[O-]	ZINC000036807997	600151994	/nfs/dbraw/zinc/15/19/94/600151994.db2.gz	RSKKWNSFHBCWSQ-OAHLLOKOSA-N	-1	1	312.797	2.820	10	0		DFAEMM
O=C([O-])c1cc2[nH]nc(I)c2c(Cl)c1	ZINC000014983919	398392450	/nfs/dbraw/zinc/39/24/50/398392450.db2.gz	FGOZLSMTEUICHI-UHFFFAOYSA-N	-1	1	322.489	2.519	10	0		DFAEMM
Nc1cc(=O)[n-]c(SCc2ccccc2C(F)(F)F)n1	ZINC000006506840	181347327	/nfs/dbraw/zinc/34/73/27/181347327.db2.gz	ONCAAGOLTINRHE-UHFFFAOYSA-N	-1	1	301.293	2.663	10	0		DFAEMM
CCCCS(=O)(=O)[N-]c1ccc(Br)c(C)n1	ZINC000091508016	193067202	/nfs/dbraw/zinc/06/72/02/193067202.db2.gz	OEGJIEOHWYERFE-UHFFFAOYSA-N	-1	1	307.213	2.694	10	0		DFAEMM
CCN1CCc2c(sc(NC(=O)C(C)(C)C)c2C(=O)[O-])C1	ZINC000020335506	182209051	/nfs/dbraw/zinc/20/90/51/182209051.db2.gz	BLOVYIYYAXAWLE-UHFFFAOYSA-N	-1	1	310.419	2.809	10	0		DFAEMM
Nc1cc(F)ccc1[N-]S(=O)(=O)c1ccc(Cl)cc1	ZINC000021517397	182277352	/nfs/dbraw/zinc/27/73/52/182277352.db2.gz	FVNRKGJQQXWQOM-UHFFFAOYSA-N	-1	1	300.742	2.862	10	0		DFAEMM
CC(C)(C)OC(=O)Nc1ccc([C@@H]2CNCCN2C(=O)[O-])cc1	ZINC000616635718	399493296	/nfs/dbraw/zinc/49/32/96/399493296.db2.gz	LDNAVNLAZJIDOJ-ZDUSSCGKSA-N	-1	1	321.377	2.658	10	0		DFAEMM
COc1ccc(CCC(=O)c2c(O)cc([O-])cc2OC)cc1	ZINC000014505613	425772538	/nfs/dbraw/zinc/77/25/38/425772538.db2.gz	SGAQUVXWXIVPKX-UHFFFAOYSA-N	-1	1	302.326	2.931	10	0	biogenic,in-vitro	DFAEMM
[O-]c1cc(I)cc(OC(F)F)c1F	ZINC000575659943	430088742	/nfs/dbraw/zinc/08/87/42/430088742.db2.gz	LVNQVCITUGIRCK-UHFFFAOYSA-N	-1	1	304.005	2.737	10	0		DFAEMM
COC(=O)Cc1cc([O-])c(Br)cc1C(F)(F)F	ZINC000575712741	430097122	/nfs/dbraw/zinc/09/71/22/430097122.db2.gz	PESOXZYENNTXOA-UHFFFAOYSA-N	-1	1	313.069	2.889	10	0		DFAEMM
O=C([O-])c1cccc(CNC(=O)c2ccc(O)c(Cl)c2)c1	ZINC000037716468	602058604	/nfs/dbraw/zinc/05/86/04/602058604.db2.gz	ZMXCASKGSHNMPC-UHFFFAOYSA-N	-1	1	305.717	2.674	10	0		DFAEMM
CCC(CC)C(=O)Nc1sc2c(c1C(=O)[O-])CCN(C)C2	ZINC000020335281	182209203	/nfs/dbraw/zinc/20/92/03/182209203.db2.gz	ZKKCJEVPAHZCLH-UHFFFAOYSA-N	-1	1	310.419	2.809	10	0		DFAEMM
CC(C)(C)OC(=O)N1c2ccccc2CC[C@@H]1c1nn[n-]n1	ZINC000616669020	399496468	/nfs/dbraw/zinc/49/64/68/399496468.db2.gz	LYCOJWOZYIWUOJ-GFCCVEGCSA-N	-1	1	301.350	2.629	10	0		DFAEMM
CCC[C@](C)(NCC(=O)Nc1ccc(Cl)cc1C)C(=O)[O-]	ZINC000036807996	600152016	/nfs/dbraw/zinc/15/20/16/600152016.db2.gz	RSKKWNSFHBCWSQ-HNNXBMFYSA-N	-1	1	312.797	2.820	10	0		DFAEMM
Cc1ccc([N-]S(=O)(=O)c2ccc(C(N)=S)cc2)c(C)c1	ZINC000020561067	182232426	/nfs/dbraw/zinc/23/24/26/182232426.db2.gz	MFAOSYBQJOFTPZ-UHFFFAOYSA-N	-1	1	320.439	2.738	10	0		DFAEMM
CCc1ccc([N-]S(=O)(=O)c2ccc(C(N)=S)cc2)cc1	ZINC000020559721	182232641	/nfs/dbraw/zinc/23/26/41/182232641.db2.gz	AASMLJDRZAYMPG-UHFFFAOYSA-N	-1	1	320.439	2.684	10	0		DFAEMM
COc1ccc(C[N@H+]2Cc3cc(F)ccc3C[C@H]2C(=O)[O-])cc1	ZINC000008698981	425672205	/nfs/dbraw/zinc/67/22/05/425672205.db2.gz	YUDGDJUJNRHKDA-KRWDZBQOSA-N	-1	1	315.344	2.846	10	0		DFAEMM
COc1ccc(CN2Cc3cc(F)ccc3C[C@H]2C(=O)[O-])cc1	ZINC000008698981	425672206	/nfs/dbraw/zinc/67/22/06/425672206.db2.gz	YUDGDJUJNRHKDA-KRWDZBQOSA-N	-1	1	315.344	2.846	10	0		DFAEMM
O=C([O-])[C@H]1C[N@@H+](Cc2ccccc2Cl)CC12CCOCC2	ZINC000008698652	425672941	/nfs/dbraw/zinc/67/29/41/425672941.db2.gz	HITCRBCUNBZLTE-CYBMUJFWSA-N	-1	1	309.793	2.653	10	0		DFAEMM
COC(=O)Cc1cc(Br)cc(C(F)(F)F)c1[O-]	ZINC000260297606	427335529	/nfs/dbraw/zinc/33/55/29/427335529.db2.gz	CXFGNKPYWHKZGZ-UHFFFAOYSA-N	-1	1	313.069	2.889	10	0		DFAEMM
COC(=O)Cc1cc(C(F)(F)F)cc(Br)c1[O-]	ZINC000260683380	427336594	/nfs/dbraw/zinc/33/65/94/427336594.db2.gz	WWJAZHQFMXINFN-UHFFFAOYSA-N	-1	1	313.069	2.889	10	0		DFAEMM
COC(=O)Cc1cc(C(F)(F)F)c([O-])cc1Br	ZINC000575712435	430097346	/nfs/dbraw/zinc/09/73/46/430097346.db2.gz	LYTCWECFNYNKBP-UHFFFAOYSA-N	-1	1	313.069	2.889	10	0		DFAEMM
Cc1ccc2c(c1)N=C(CCc1ccccc1)[N-]S2(=O)=O	ZINC000584625656	337375688	/nfs/dbraw/zinc/37/56/88/337375688.db2.gz	WUDPDUAOGFXXAK-UHFFFAOYSA-N	-1	1	300.383	2.950	10	0		DFAEMM
O=S(=O)([N-]c1ccc(F)cc1F)c1cccnc1Cl	ZINC000035099224	527248662	/nfs/dbraw/zinc/24/86/62/527248662.db2.gz	FEHUAMBAMDFDHB-UHFFFAOYSA-N	-1	1	304.705	2.814	10	0		DFAEMM
CC[C@H](C)c1nc(OC)c(C(=O)c2ccc([O-])cc2)[nH]c1=O	ZINC000005115077	181204874	/nfs/dbraw/zinc/20/48/74/181204874.db2.gz	RNMOAWSVAHZYEV-VIFPVBQESA-N	-1	1	302.330	2.641	10	0		DFAEMM
Cc1cc(=O)[n-]c(S[C@H](C)C(=O)Nc2cccc(C)c2C)n1	ZINC000005237896	181219537	/nfs/dbraw/zinc/21/95/37/181219537.db2.gz	XGPGUSGUBTXGLA-GFCCVEGCSA-N	-1	1	317.414	2.814	10	0		DFAEMM
Cc1ccc(NC(=O)[C@@H](C)Sc2nc(C)cc(=O)[n-]2)c(C)c1	ZINC000005237924	181220035	/nfs/dbraw/zinc/22/00/35/181220035.db2.gz	DUCJUCYQVZMIOA-GFCCVEGCSA-N	-1	1	317.414	2.814	10	0		DFAEMM
O=C1CCc2cc(S(=O)(=O)[N-]c3cccc(F)c3)ccc2N1	ZINC000006818380	181393953	/nfs/dbraw/zinc/39/39/53/181393953.db2.gz	CBBKJQADPAHXLO-UHFFFAOYSA-N	-1	1	320.345	2.511	10	0		DFAEMM
Nc1cc(=O)[n-]c(SCc2cccc(C(F)(F)F)c2)n1	ZINC000020297561	182203940	/nfs/dbraw/zinc/20/39/40/182203940.db2.gz	NXQRZFRTOJLVKG-UHFFFAOYSA-N	-1	1	301.293	2.663	10	0		DFAEMM
O=C([O-])Cc1ccc(NC(=O)c2cc(Cl)ccc2O)cc1	ZINC000020563780	182232444	/nfs/dbraw/zinc/23/24/44/182232444.db2.gz	ANOSEKMNCAHJHF-UHFFFAOYSA-N	-1	1	305.717	2.925	10	0		DFAEMM
CCOc1ccc([N-]S(=O)(=O)c2ccnc(Cl)c2)cc1	ZINC000038008485	182961173	/nfs/dbraw/zinc/96/11/73/182961173.db2.gz	HXGQBBXNILJFBC-UHFFFAOYSA-N	-1	1	312.778	2.935	10	0		DFAEMM
[O-][C@]1(C(F)(F)F)CC(c2ccc(Br)cc2)=NO1	ZINC000039004468	183013598	/nfs/dbraw/zinc/01/35/98/183013598.db2.gz	UTIXPPRXNKFAPZ-SECBINFHSA-N	-1	1	310.069	2.824	10	0		DFAEMM
COc1ccc([O-])c(C(=O)c2cc(OC)c(OC)c(OC)c2)c1	ZINC000013474161	425755747	/nfs/dbraw/zinc/75/57/47/425755747.db2.gz	UGZSOJRBUSIFTA-UHFFFAOYSA-N	-1	1	318.325	2.658	10	0		DFAEMM
Cc1cc(C(=O)Nc2nn[n-]n2)nc(-c2ccc(C(C)C)cc2)c1	ZINC000029316476	425825629	/nfs/dbraw/zinc/82/56/29/425825629.db2.gz	AZYCZLWTPTYAKE-UHFFFAOYSA-N	-1	1	322.372	2.946	10	0		DFAEMM
O=C([O-])[C@@H](O)c1cc(C(F)(F)F)c(O)c(C(F)(F)F)c1	ZINC000575381566	430080124	/nfs/dbraw/zinc/08/01/24/430080124.db2.gz	PPJAONRLAMARHF-LURJTMIESA-N	-1	1	304.142	2.548	10	0		DFAEMM
O=C([O-])CCN(Cc1cn2ccccc2n1)Cc1ccccc1	ZINC000692437293	599842088	/nfs/dbraw/zinc/84/20/88/599842088.db2.gz	PRIHLZWPSUNVTH-UHFFFAOYSA-N	-1	1	309.369	2.811	10	0		DFAEMM
O=C(N[C@H](Cc1ccccc1)[P@H](=O)[O-])OCc1ccccc1	ZINC000034317798	398548468	/nfs/dbraw/zinc/54/84/68/398548468.db2.gz	JEFFINAXGSNNQU-HNNXBMFYSA-N	-1	1	319.297	2.949	10	0		DFAEMM
Cc1ccc(NC(=O)[C@@H](C)Sc2nccc(=O)[n-]2)cc1Cl	ZINC000005238058	181219943	/nfs/dbraw/zinc/21/99/43/181219943.db2.gz	OYJLRJMNNADSFU-SECBINFHSA-N	-1	1	323.805	2.851	10	0		DFAEMM
CCOC(=O)c1[n-]c(C(C)(C)C)nc1C(=O)Nc1cccnc1	ZINC000144056374	398904782	/nfs/dbraw/zinc/90/47/82/398904782.db2.gz	PEFCFHZQDUUFKT-UHFFFAOYSA-N	-1	1	316.361	2.531	10	0		DFAEMM
O=C(CS(=O)(=O)[N-]c1ccc(Cl)cc1)c1ccccc1	ZINC000198508493	399195536	/nfs/dbraw/zinc/19/55/36/399195536.db2.gz	AITDCGIWPGEWSZ-UHFFFAOYSA-N	-1	1	309.774	2.965	10	0		DFAEMM
Cc1cc(=O)[n-]c(Sc2ccc(Br)cc2N)n1	ZINC000019845657	182156696	/nfs/dbraw/zinc/15/66/96/182156696.db2.gz	JMVDWUDSZWHQDU-UHFFFAOYSA-N	-1	1	312.192	2.574	10	0		DFAEMM
CC(C)c1c(Br)c(C(=O)[O-])nn1-c1ccncc1	ZINC000059326707	184136712	/nfs/dbraw/zinc/13/67/12/184136712.db2.gz	MQCHOIRKYYIKNS-UHFFFAOYSA-N	-1	1	310.151	2.851	10	0		DFAEMM
COc1ccc([C@H](C)N(C)CCC(=O)[O-])c(Br)c1	ZINC000263422956	295235148	/nfs/dbraw/zinc/23/51/48/295235148.db2.gz	PMMZQAJXUZXMMN-VIFPVBQESA-N	-1	1	316.195	2.925	10	0		DFAEMM
O=C(N/N=C/c1c([O-])cccc1Cl)c1ccc([N+](=O)[O-])cc1	ZINC000114388869	398744605	/nfs/dbraw/zinc/74/46/05/398744605.db2.gz	YWGAOZJBKGHLIA-LZYBPNLTSA-N	-1	1	319.704	2.718	10	0		DFAEMM
O=C1CSc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2N1	ZINC000005126862	181207150	/nfs/dbraw/zinc/20/71/50/181207150.db2.gz	XDPGHPPBOIQZMM-UHFFFAOYSA-N	-1	1	320.395	2.532	10	0		DFAEMM
CCCCc1ccc(NC(=O)CN2CCC(C(=O)[O-])CC2)cc1	ZINC000019774860	182146240	/nfs/dbraw/zinc/14/62/40/182146240.db2.gz	XJHRHVCBUQZPHD-UHFFFAOYSA-N	-1	1	318.417	2.764	10	0		DFAEMM
O=C([O-])c1ccc(NC(=O)c2cc(Cl)ccc2O)cc1O	ZINC000020559687	182232707	/nfs/dbraw/zinc/23/27/07/182232707.db2.gz	XGSLNFHJELIZDN-UHFFFAOYSA-N	-1	1	307.689	2.702	10	0		DFAEMM
CC(C)(C)OC(=O)Nc1ccc([C@H]2CNCCN2C(=O)[O-])cc1	ZINC000616636380	399493553	/nfs/dbraw/zinc/49/35/53/399493553.db2.gz	LDNAVNLAZJIDOJ-CYBMUJFWSA-N	-1	1	321.377	2.658	10	0		DFAEMM
CCCCNC(=O)c1ccc(I)cc1[O-]	ZINC000196387547	426542808	/nfs/dbraw/zinc/54/28/08/426542808.db2.gz	QESSBHLBEIRHAU-UHFFFAOYSA-N	-1	1	319.142	2.527	10	0		DFAEMM
[O-]c1ccc(OC(F)F)c(F)c1I	ZINC000575659599	430088915	/nfs/dbraw/zinc/08/89/15/430088915.db2.gz	HCEKEOJWLJCCKZ-UHFFFAOYSA-N	-1	1	304.005	2.737	10	0		DFAEMM
COc1ccc([C@@H]2COc3cc([O-])ccc3C2=O)c(OC)c1	ZINC000014811612	560099098	/nfs/dbraw/zinc/09/90/98/560099098.db2.gz	JOVYBWHPTQRVNZ-AWEZNQCLSA-N	-1	1	300.310	2.768	10	0	endogenous,in-man	DFAEMM
O=C(Nc1ccccc1)c1ccc(SCc2nn[n-]n2)cc1	ZINC000115662215	398754155	/nfs/dbraw/zinc/75/41/55/398754155.db2.gz	HNFKJZOFTOJIGM-UHFFFAOYSA-N	-1	1	311.370	2.744	10	0		DFAEMM
C[C@H](Sc1nccc(=O)[n-]1)C(=O)Nc1ccc(Cl)cc1	ZINC000005237950	181219510	/nfs/dbraw/zinc/21/95/10/181219510.db2.gz	AEGBCLGXIKRLQF-QMMMGPOBSA-N	-1	1	309.778	2.543	10	0		DFAEMM
Cc1cc(=O)[n-]c(S[C@@H](C)C(=O)Nc2ccccc2Cl)n1	ZINC000005237944	181219917	/nfs/dbraw/zinc/21/99/17/181219917.db2.gz	VZHNFUIPIIRWBG-VIFPVBQESA-N	-1	1	323.805	2.851	10	0		DFAEMM
COC(=O)c1sccc1NC(=O)c1ccc(OC)cc1[O-]	ZINC000020363121	182211765	/nfs/dbraw/zinc/21/17/65/182211765.db2.gz	MJZOAJRDIIZHQB-UHFFFAOYSA-N	-1	1	307.327	2.501	10	0		DFAEMM
Nc1c(Nc2ccncc2)ncnc1Nc1ccc(C(=O)[O-])cc1	ZINC000040687692	183117884	/nfs/dbraw/zinc/11/78/84/183117884.db2.gz	YMLVKMAIMPZWTM-UHFFFAOYSA-N	-1	1	322.328	2.639	10	0		DFAEMM
O=c1cc(C(F)(F)F)nc(NCc2cc(F)cc(F)c2)[n-]1	ZINC000057342720	184034287	/nfs/dbraw/zinc/03/42/87/184034287.db2.gz	YXWVZVGUHWEZTA-UHFFFAOYSA-N	-1	1	305.206	2.679	10	0		DFAEMM
O=C([O-])[C@H]1C[N@@H+](Cc2cccc(Cl)c2)CC12CCOCC2	ZINC000008698650	425673056	/nfs/dbraw/zinc/67/30/56/425673056.db2.gz	BENMALFDCXEHDS-CQSZACIVSA-N	-1	1	309.793	2.653	10	0		DFAEMM
Cc1ccc(-c2cc(C(C)C)cc(C(=O)Nc3nn[n-]n3)n2)cc1	ZINC000029317894	425825114	/nfs/dbraw/zinc/82/51/14/425825114.db2.gz	IUQNBKZMYMUHNL-UHFFFAOYSA-N	-1	1	322.372	2.946	10	0		DFAEMM
COc1ccc(C(F)F)c([O-])c1I	ZINC000575669883	430091517	/nfs/dbraw/zinc/09/15/17/430091517.db2.gz	RHZMMFCUAHJSSG-UHFFFAOYSA-N	-1	1	300.042	2.943	10	0		DFAEMM
O=C([O-])CCCCCNCc1ncc(Br)s1	ZINC000714933321	597718820	/nfs/dbraw/zinc/71/88/20/597718820.db2.gz	NSMZVJNZWSRPOW-UHFFFAOYSA-N	-1	1	307.213	2.640	10	0		DFAEMM
COc1cc(CSc2nc(C)c(C)c(=O)[n-]2)cc(OC)c1	ZINC000005155281	181210788	/nfs/dbraw/zinc/21/07/88/181210788.db2.gz	NOBXHORXLLQLEI-UHFFFAOYSA-N	-1	1	306.387	2.696	10	0		DFAEMM
CC(C)(O)[C@@H](C(=O)[O-])N(Cc1ccccc1)Cc1ccccc1	ZINC000116524801	398761461	/nfs/dbraw/zinc/76/14/61/398761461.db2.gz	MVKIWIZQNXUGKX-QGZVFWFLSA-N	-1	1	313.397	2.913	10	0		DFAEMM
O=C([O-])[C@@H](NC(=O)c1ccc(O)c(Cl)c1)c1ccccc1	ZINC000020558421	182231435	/nfs/dbraw/zinc/23/14/35/182231435.db2.gz	ANLFDWQMDBDWAZ-ZDUSSCGKSA-N	-1	1	305.717	2.601	10	0		DFAEMM
CC(C)(C)OC(=O)Nc1ccccc1[C@H]1CNCCN1C(=O)[O-]	ZINC000616636310	399493748	/nfs/dbraw/zinc/49/37/48/399493748.db2.gz	IRAIRJFGBWBOIR-CYBMUJFWSA-N	-1	1	321.377	2.658	10	0		DFAEMM
CC(C)N(CCC(=O)[O-])CC(=O)Nc1ccc(F)cc1Cl	ZINC000037596151	600446174	/nfs/dbraw/zinc/44/61/74/600446174.db2.gz	SKAFXZMOEMIONG-UHFFFAOYSA-N	-1	1	316.760	2.603	10	0		DFAEMM
O=c1ccnc(-c2cc(Br)c(Br)o2)[n-]1	ZINC000050358954	398808359	/nfs/dbraw/zinc/80/83/59/398808359.db2.gz	MMYPDJNXTCLJRQ-UHFFFAOYSA-N	-1	1	319.940	2.555	10	0		DFAEMM
Nc1cc(Cl)ccc1S(=O)(=O)[N-]c1cccc(F)c1	ZINC000021016284	182260515	/nfs/dbraw/zinc/26/05/15/182260515.db2.gz	HVFABHMXTIRGFS-UHFFFAOYSA-N	-1	1	300.742	2.862	10	0		DFAEMM
O=C(Cc1cc(Br)cs1)[N-]OCC(F)(F)F	ZINC000042750503	183304467	/nfs/dbraw/zinc/30/44/67/183304467.db2.gz	AGYWZFBFQSNDAU-UHFFFAOYSA-N	-1	1	318.114	2.663	10	0		DFAEMM
CC1(C)OC[C@@H](c2ccccc2C[N-]C(=O)C(F)(F)F)O1	ZINC000584590955	337373460	/nfs/dbraw/zinc/37/34/60/337373460.db2.gz	BGYYTWYPTMQFME-NSHDSACASA-N	-1	1	303.280	2.689	10	0		DFAEMM
O=c1cc(-c2nn[n-]n2)oc2cc(OCc3ccccc3)ccc12	ZINC000003608810	181040094	/nfs/dbraw/zinc/04/00/94/181040094.db2.gz	RTOLKYBAJMRTMR-UHFFFAOYSA-N	-1	1	320.308	2.552	10	0		DFAEMM
Cc1cc(=O)[n-]c(SCC(=O)Nc2ccc(Cl)cc2C)n1	ZINC000005237521	181219756	/nfs/dbraw/zinc/21/97/56/181219756.db2.gz	SJNCWACCFZEVTG-UHFFFAOYSA-N	-1	1	323.805	2.771	10	0		DFAEMM
Cc1ccc(NC(=O)[C@H](C)Sc2nc(C)cc(=O)[n-]2)c(C)c1	ZINC000005237925	181219779	/nfs/dbraw/zinc/21/97/79/181219779.db2.gz	DUCJUCYQVZMIOA-LBPRGKRZSA-N	-1	1	317.414	2.814	10	0		DFAEMM
Nc1cc(Cl)ccc1[N-]S(=O)(=O)c1cccc(F)c1	ZINC000040162507	183042153	/nfs/dbraw/zinc/04/21/53/183042153.db2.gz	UHLQLHJGDBSCTJ-UHFFFAOYSA-N	-1	1	300.742	2.862	10	0		DFAEMM
CC(C)Cc1cc(C(=O)Nc2nn[n-]n2)nc(-c2ccccc2)c1	ZINC000029318333	425825524	/nfs/dbraw/zinc/82/55/24/425825524.db2.gz	VYUXXRFKMPJYJB-UHFFFAOYSA-N	-1	1	322.372	2.713	10	0		DFAEMM
COC(=O)Cc1c([O-])c(Br)ccc1C(F)(F)F	ZINC000575713106	430096959	/nfs/dbraw/zinc/09/69/59/430096959.db2.gz	VLUZGTVVOFRLCV-UHFFFAOYSA-N	-1	1	313.069	2.889	10	0		DFAEMM
COc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2N)cc1	ZINC000034955750	398549448	/nfs/dbraw/zinc/54/94/48/398549448.db2.gz	CEGXOAPCPCOQBT-UHFFFAOYSA-N	-1	1	312.778	2.732	10	0		DFAEMM
Cc1ccc(C)c(NC(=O)[C@H](C)Sc2nc(C)cc(=O)[n-]2)c1	ZINC000005238095	181220731	/nfs/dbraw/zinc/22/07/31/181220731.db2.gz	SARDQACVYLEKDY-LBPRGKRZSA-N	-1	1	317.414	2.814	10	0		DFAEMM
Cc1ccc(C)c(NC(=O)[C@@H](C)Sc2nccc(=O)[n-]2)c1	ZINC000007058122	181435625	/nfs/dbraw/zinc/43/56/25/181435625.db2.gz	FQZKPWDCHSOTQL-LLVKDONJSA-N	-1	1	303.387	2.506	10	0		DFAEMM
COc1ccc([N-]S(=O)(=O)c2ccccc2N)cc1Cl	ZINC000020061394	182184627	/nfs/dbraw/zinc/18/46/27/182184627.db2.gz	JGXGVZITAWOPLJ-UHFFFAOYSA-N	-1	1	312.778	2.732	10	0		DFAEMM
O=C(CN1CCCCCC1)Nc1sc2c(c1C(=O)[O-])CCC2	ZINC000020342398	182209355	/nfs/dbraw/zinc/20/93/55/182209355.db2.gz	JUTRBBVJFUVMBR-UHFFFAOYSA-N	-1	1	322.430	2.750	10	0		DFAEMM
O=C([O-])[C@H](NC(=O)c1ccc(O)c(Cl)c1)c1ccccc1	ZINC000020558423	182231705	/nfs/dbraw/zinc/23/17/05/182231705.db2.gz	ANLFDWQMDBDWAZ-CYBMUJFWSA-N	-1	1	305.717	2.601	10	0		DFAEMM
CC(C)(C)OC(=O)Nc1ccccc1[C@@H]1CNCCN1C(=O)[O-]	ZINC000616635607	399492508	/nfs/dbraw/zinc/49/25/08/399492508.db2.gz	IRAIRJFGBWBOIR-ZDUSSCGKSA-N	-1	1	321.377	2.658	10	0		DFAEMM
[O-]c1cc(F)c(OC(F)F)cc1I	ZINC000575660724	430088325	/nfs/dbraw/zinc/08/83/25/430088325.db2.gz	ZLTADTKKFBVYHM-UHFFFAOYSA-N	-1	1	304.005	2.737	10	0		DFAEMM
Nc1ccc(C(F)(F)F)c([O-])c1I	ZINC000575729375	430098670	/nfs/dbraw/zinc/09/86/70/430098670.db2.gz	ZCCHNDOBOYTULT-UHFFFAOYSA-N	-1	1	303.021	2.598	10	0		DFAEMM
O=C([O-])[C@H](O)c1cc(C(F)(F)F)c(O)c(C(F)(F)F)c1	ZINC000575381568	430079619	/nfs/dbraw/zinc/07/96/19/430079619.db2.gz	PPJAONRLAMARHF-ZCFIWIBFSA-N	-1	1	304.142	2.548	10	0		DFAEMM
CN(C(=O)[O-])c1nc2ccc([S@@](=O)c3ccccc3)cc2[nH]1	ZINC000090696779	185309821	/nfs/dbraw/zinc/30/98/21/185309821.db2.gz	AZSDRGLVIWSYCL-JOCHJYFZSA-N	-1	1	315.354	2.844	10	0		DFAEMM
CCCS(=O)(=O)[N-]c1cc(Cl)c(Br)cn1	ZINC000306787848	398509965	/nfs/dbraw/zinc/50/99/65/398509965.db2.gz	RARZKVIYBXLKCD-UHFFFAOYSA-N	-1	1	313.604	2.649	10	0		DFAEMM
COc1cc(O)cc([C@@H]2CC(=O)c3c(O)cc([O-])cc3O2)c1	ZINC000014728399	181967784	/nfs/dbraw/zinc/96/77/84/181967784.db2.gz	YNYGAMJOLICYES-AWEZNQCLSA-N	-1	1	302.282	2.519	10	0		DFAEMM
Cc1ccc([N-]S(=O)(=O)c2cccc(C(N)=S)c2)c(C)c1	ZINC000020013922	182178277	/nfs/dbraw/zinc/17/82/77/182178277.db2.gz	RMFUVTOJKULWEE-UHFFFAOYSA-N	-1	1	320.439	2.738	10	0		DFAEMM
O=c1cc(C(F)(F)F)nc(NCc2ccc(F)cc2F)[n-]1	ZINC000057342717	184034248	/nfs/dbraw/zinc/03/42/48/184034248.db2.gz	AISJMWVELAUPAI-UHFFFAOYSA-N	-1	1	305.206	2.679	10	0		DFAEMM
O=C([O-])[C@@H]1C[N@@H+](Cc2ccc(Cl)cc2)CC12CCOCC2	ZINC000008698649	425672142	/nfs/dbraw/zinc/67/21/42/425672142.db2.gz	NPUCIYTVRYGBAR-AWEZNQCLSA-N	-1	1	309.793	2.653	10	0		DFAEMM
COC(=O)Cc1cc(Br)c([O-])cc1C(F)(F)F	ZINC000260685679	427335047	/nfs/dbraw/zinc/33/50/47/427335047.db2.gz	XDRWNLOHVWSKEH-UHFFFAOYSA-N	-1	1	313.069	2.889	10	0		DFAEMM
Cc1ccc(C)c(NC(=O)[C@@H](C)Sc2nc(C)cc(=O)[n-]2)c1	ZINC000005238094	181220683	/nfs/dbraw/zinc/22/06/83/181220683.db2.gz	SARDQACVYLEKDY-GFCCVEGCSA-N	-1	1	317.414	2.814	10	0		DFAEMM
[O-][C@@]1(C(F)(F)F)CC(c2ccc(Br)cc2)=NO1	ZINC000039004467	183013478	/nfs/dbraw/zinc/01/34/78/183013478.db2.gz	UTIXPPRXNKFAPZ-VIFPVBQESA-N	-1	1	310.069	2.824	10	0		DFAEMM
O=C([O-])[C@H]1Cc2ccc(F)cc2CN1Cc1ccc(F)cc1	ZINC000016082856	425783990	/nfs/dbraw/zinc/78/39/90/425783990.db2.gz	LAEWPTVKQNNONI-MRXNPFEDSA-N	-1	1	303.308	2.976	10	0		DFAEMM
O=C(N[C@@H](Cc1ccccc1)[P@H](=O)[O-])OCc1ccccc1	ZINC000034317799	425842630	/nfs/dbraw/zinc/84/26/30/425842630.db2.gz	JEFFINAXGSNNQU-OAHLLOKOSA-N	-1	1	319.297	2.949	10	0		DFAEMM
[O-]c1cc(OC(F)F)cc(I)c1F	ZINC000575659095	430088040	/nfs/dbraw/zinc/08/80/40/430088040.db2.gz	BFFFOXINJLOZHV-UHFFFAOYSA-N	-1	1	304.005	2.737	10	0		DFAEMM
COC(=O)Cc1c(Br)ccc(C(F)(F)F)c1[O-]	ZINC000575711929	430096897	/nfs/dbraw/zinc/09/68/97/430096897.db2.gz	AKYOIAXSADQHNB-UHFFFAOYSA-N	-1	1	313.069	2.889	10	0		DFAEMM
CCOC(=S)SCC(=O)[N-]C(=O)c1ccc(Cl)cc1	ZINC000584651745	337380954	/nfs/dbraw/zinc/38/09/54/337380954.db2.gz	VPXRFUSYKLWUQQ-UHFFFAOYSA-N	-1	1	317.819	2.651	10	0		DFAEMM
C[C@@H]1CN(Cc2ccccc2)CCN1Cc1ccc(C(=O)[O-])o1	ZINC000382595780	600336004	/nfs/dbraw/zinc/33/60/04/600336004.db2.gz	LIVQRANOZRGFMJ-CQSZACIVSA-N	-1	1	314.385	2.684	10	0		DFAEMM