smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cccc([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)[N-]c3nnc(C4CC4)s3)c2)c1	ZINC000012825555	524692745	/nfs/dbraw/zinc/69/27/45/524692745.db2.gz	ZJVDVPZZPVQPMX-UHFFFAOYSA-N	-2	3	448.957	4.430	50	0		IIAAHL
O=C([O-])c1ccccc1[C@@H]1[C@@H]2C(=O)N(c3ccccc3Cl)C([O-])=C2ON1c1ccccc1	ZINC000013804787	556311188	/nfs/dbraw/zinc/31/11/88/556311188.db2.gz	PYZFNPKDFMBVOX-PWRODBHTSA-N	-2	3	448.862	4.089	50	0		IIAAHL
CN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2ccc(F)c(F)c2)cc1C(=O)[O-]	ZINC000033253476	556893781	/nfs/dbraw/zinc/89/37/81/556893781.db2.gz	ZZNMVAMBHXYJAD-UHFFFAOYSA-N	-2	3	432.448	4.100	50	0		IIAAHL
Cc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1	ZINC000009435037	569534745	/nfs/dbraw/zinc/53/47/45/569534745.db2.gz	DSHHYNVKHNURKP-UHFFFAOYSA-N	-2	3	436.942	4.250	50	0		IIAAHL
CC[C@H]1Cc2c3ccccc3[nH]c2[C@H](c2c(=O)[n-]c(=S)n(-c3ccc(OC)cc3)c2[O-])N1	ZINC000012895507	523407161	/nfs/dbraw/zinc/40/71/61/523407161.db2.gz	PKELPGGWOLFROF-ZSEKCTLFSA-N	-2	3	448.548	4.104	50	0	biogenic	IIAAHL
COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(NC(=O)c2cccc(Cl)c2)c1	ZINC000012521190	524646059	/nfs/dbraw/zinc/64/60/59/524646059.db2.gz	BAZWCVSLIWJDIG-UHFFFAOYSA-N	-2	3	432.885	4.107	50	0		IIAAHL
Cc1ccc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1Cl	ZINC000013004992	556434848	/nfs/dbraw/zinc/43/48/48/556434848.db2.gz	SMHNVJFMBDWYJF-HOTGVXAUSA-N	-2	3	448.928	4.055	50	0		IIAAHL
O=S(=O)([N-]c1ccc(S(=O)(=O)[N-]c2ccccc2)cc1)c1ccc(Cl)s1	ZINC000016097074	556582479	/nfs/dbraw/zinc/58/24/79/556582479.db2.gz	NWLXXCDIOFDMJE-UHFFFAOYSA-N	-2	3	428.944	4.003	50	0		IIAAHL
COc1ccc([C@H]2CC(c3c(=O)[n-]c(=S)n(C)c3[O-])=Nc3ccccc3S2)cc1O	ZINC000101494957	557288506	/nfs/dbraw/zinc/28/85/06/557288506.db2.gz	AQAYEDQTZJTDCP-QGZVFWFLSA-N	-2	3	441.534	4.221	50	0		IIAAHL
COc1cc([C@@H]2CC(c3c(=O)[n-]c(=S)n(C)c3[O-])=Nc3ccccc3S2)ccc1O	ZINC000101494823	557288770	/nfs/dbraw/zinc/28/87/70/557288770.db2.gz	GLAUUFVZRGEVJK-KRWDZBQOSA-N	-2	3	441.534	4.221	50	0		IIAAHL
COc1ccc([C@@H]2CC(c3c(=O)[n-]c(=S)n(C)c3[O-])=Nc3ccccc3S2)cc1O	ZINC000101494955	557288793	/nfs/dbraw/zinc/28/87/93/557288793.db2.gz	AQAYEDQTZJTDCP-KRWDZBQOSA-N	-2	3	441.534	4.221	50	0		IIAAHL
CC[C@H](C(=O)Nc1cc(S(=O)(=O)[N-]c2ccccc2OC)ccc1[O-])c1ccccc1	ZINC000012780429	568800672	/nfs/dbraw/zinc/80/06/72/568800672.db2.gz	BYKVXTVFTKWGQI-SFHVURJKSA-N	-2	3	440.521	4.334	50	0		IIAAHL
Cc1cc(C)c(S(=O)(=O)[N-]N=c2[n-]c3ccccc3nc2Cc2ccccc2)c(C)c1	ZINC000008781802	569475722	/nfs/dbraw/zinc/47/57/22/569475722.db2.gz	RIFQPTVRHUAZFO-UHFFFAOYSA-N	-2	3	432.549	4.451	50	0		IIAAHL
CCc1cc2c([n-]c(=S)n([N-]C(=O)c3cc(Br)ccc3Cl)c2=O)s1	ZINC000019642118	556837930	/nfs/dbraw/zinc/83/79/30/556837930.db2.gz	QUDQRQHXZQFZAR-UHFFFAOYSA-N	-2	3	444.763	4.483	50	0		IIAAHL
COC(=O)c1cc(-c2ccc(C(c3c(C)[n-][nH]c3=O)c3c(C)[n-][nH]c3=O)o2)ccc1Cl	ZINC000019823869	556925168	/nfs/dbraw/zinc/92/51/68/556925168.db2.gz	GMZAFLCFEWXJDV-UHFFFAOYSA-N	-2	3	442.859	4.041	50	0		IIAAHL
Cc1cc(C)c(S(=O)(=O)[N-]c2cc(C(=O)Nc3ncccc3[O-])ccc2C)c(C)c1	ZINC000012526015	524325112	/nfs/dbraw/zinc/32/51/12/524325112.db2.gz	OOKKOKZMQIKVOP-UHFFFAOYSA-N	-2	3	425.510	4.074	50	0		IIAAHL
O=C([O-])c1ccc(Nc2c(-c3cc(Br)ccc3[O-])nc3cnccn32)cc1	ZINC000035476607	526379807	/nfs/dbraw/zinc/37/98/07/526379807.db2.gz	NBEQMTJNRSGAQM-UHFFFAOYSA-N	-2	3	425.242	4.306	50	0		IIAAHL
Cc1noc(C)c1CCC(=O)Nc1cc(S(=O)(=O)[N-]c2cccc(Cl)c2)ccc1[O-]	ZINC000012824062	526489239	/nfs/dbraw/zinc/48/92/39/526489239.db2.gz	JFCGGBLPJSHXID-UHFFFAOYSA-N	-2	3	449.916	4.023	50	0		IIAAHL
CCN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2cccc(F)c2)cc1C(=O)[O-]	ZINC000033253325	556893524	/nfs/dbraw/zinc/89/35/24/556893524.db2.gz	QEVGDILGTWKPET-UHFFFAOYSA-N	-2	3	428.485	4.351	50	0		IIAAHL
Cc1ccc(F)cc1S(=O)(=O)[N-]c1ccc(N(C)Cc2ccccc2)c(C(=O)[O-])c1	ZINC000033253474	556893763	/nfs/dbraw/zinc/89/37/63/556893763.db2.gz	LMGNEFXMPQDSNP-UHFFFAOYSA-N	-2	3	428.485	4.270	50	0		IIAAHL
O=C(Nc1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1[O-])c1ccc(F)cc1F	ZINC000009138578	562967785	/nfs/dbraw/zinc/96/77/85/562967785.db2.gz	VBZUXOYCCREYOL-UHFFFAOYSA-N	-2	3	438.839	4.377	50	0		IIAAHL
COc1ccc([N-]S(=O)(=O)c2ccc([O-])c(NC(=O)c3cc4c(s3)CCC4)c2)cc1	ZINC000009139333	569507201	/nfs/dbraw/zinc/50/72/01/569507201.db2.gz	FPOABFOIQGRQHC-UHFFFAOYSA-N	-2	3	444.534	4.004	50	0		IIAAHL
Cc1ccc(S(=O)(=O)[N-]c2ccc(C)c(S(=O)(=O)[N-]c3ccccc3F)c2)c(C)c1	ZINC000012605143	525603452	/nfs/dbraw/zinc/60/34/52/525603452.db2.gz	WCUXTFMZROQJHF-UHFFFAOYSA-N	-2	3	448.541	4.353	50	0		IIAAHL
Cc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3c(C)cccc3C)cc2)cc1	ZINC000001042293	555610061	/nfs/dbraw/zinc/61/00/61/555610061.db2.gz	COYNQCRZAVZOQY-UHFFFAOYSA-N	-2	3	430.551	4.213	50	0		IIAAHL
Cc1ccccc1[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(Cl)cc2)cc1	ZINC000001126145	555640790	/nfs/dbraw/zinc/64/07/90/555640790.db2.gz	KDKDKTNNIMHWRJ-UHFFFAOYSA-N	-2	3	436.942	4.250	50	0		IIAAHL
Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1ccc(OC(=O)c2cccc(Cl)c2)cc1	ZINC000009246438	556266960	/nfs/dbraw/zinc/26/69/60/556266960.db2.gz	COHJZVZKILLNAO-UHFFFAOYSA-N	-2	3	438.871	4.214	50	0		IIAAHL
CC[C@@H]1Cc2c3ccccc3[nH]c2[C@H](c2c(=O)[n-]c(=S)n(-c3ccc(OC)cc3)c2[O-])N1	ZINC000012895503	523587574	/nfs/dbraw/zinc/58/75/74/523587574.db2.gz	PKELPGGWOLFROF-ASSNKEHSSA-N	-2	3	448.548	4.104	50	0	biogenic	IIAAHL
O=C(Nc1cc(S(=O)(=O)[N-]c2cccc(Cl)c2)ccc1[O-])c1ccc(F)cc1F	ZINC000012855027	527130070	/nfs/dbraw/zinc/13/00/70/527130070.db2.gz	HEQFRVJWBJZZED-UHFFFAOYSA-N	-2	3	438.839	4.377	50	0		IIAAHL
Cc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2)cc1	ZINC000001151323	555656355	/nfs/dbraw/zinc/65/63/55/555656355.db2.gz	UYBWLEKZLXNFOS-UHFFFAOYSA-N	-2	3	436.942	4.250	50	0		IIAAHL
CCCCn1c([O-])c(C2=NN(C(C)=O)[C@@H](c3ccc(C(C)C)cc3)C2)c(=O)[n-]c1=S	ZINC000101456181	557286728	/nfs/dbraw/zinc/28/67/28/557286728.db2.gz	YRACXXCIUYAYHF-GOSISDBHSA-N	-2	3	428.558	4.233	50	0		IIAAHL
COc1cc(-c2cc(C(=O)[O-])c3c(n[nH]c3-c3ccc(Cl)cc3)n2)cc(OC)c1[O-]	ZINC000009599400	569551253	/nfs/dbraw/zinc/55/12/53/569551253.db2.gz	IZLPDZGDBULUCZ-UHFFFAOYSA-N	-2	3	425.828	4.366	50	0		IIAAHL
Cc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1[N-]S(=O)(=O)c1ccccc1	ZINC000012557015	525605740	/nfs/dbraw/zinc/60/57/40/525605740.db2.gz	GJXQENBLITZZAN-UHFFFAOYSA-N	-2	3	436.942	4.250	50	0		IIAAHL
Cc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2)c(C)c1	ZINC000001157609	555659896	/nfs/dbraw/zinc/65/98/96/555659896.db2.gz	GQSDBQBMEKCRNL-UHFFFAOYSA-N	-2	3	434.514	4.044	50	0		IIAAHL
Cc1[n-][nH]c(=O)c1C(c1cn(-c2ccccc2)nc1-c1cccs1)c1c(C)[n-][nH]c1=O	ZINC000006300076	556084618	/nfs/dbraw/zinc/08/46/18/556084618.db2.gz	LXNXRBUYEMYSEZ-UHFFFAOYSA-N	-2	3	432.509	4.255	50	0		IIAAHL
CCc1cc2c([n-]c(=S)n([N-]C(=O)c3cc(Br)c(CC)s3)c2=O)s1	ZINC000019640061	556836931	/nfs/dbraw/zinc/83/69/31/556836931.db2.gz	GGKSZRDRHCCIGV-UHFFFAOYSA-N	-2	3	444.401	4.453	50	0		IIAAHL
Cc1ccc(S(=O)(=O)[N-]c2cc([O-])c(Br)cc2Br)c(C)c1	ZINC000225697915	557766031	/nfs/dbraw/zinc/76/60/31/557766031.db2.gz	KPWXUSIVLADUER-UHFFFAOYSA-N	-2	3	435.137	4.335	50	0		IIAAHL
Cc1ccc(S(=O)(=O)[N-]c2ccc(C)cc2[N-]S(=O)(=O)c2ccc(F)cc2)cc1	ZINC000001033013	555606513	/nfs/dbraw/zinc/60/65/13/555606513.db2.gz	GKBIEMYBFOWKRW-UHFFFAOYSA-N	-2	3	434.514	4.044	50	0		IIAAHL
Cc1ccc(S(=O)(=O)[N-]c2ccc(C)cc2[N-]S(=O)(=O)c2ccc(C)cc2)cc1	ZINC000001046894	555611229	/nfs/dbraw/zinc/61/12/29/555611229.db2.gz	MMNVZLJZTMBSGA-UHFFFAOYSA-N	-2	3	430.551	4.213	50	0		IIAAHL
Cc1ccc(C)c([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2)c1	ZINC000002458614	555782958	/nfs/dbraw/zinc/78/29/58/555782958.db2.gz	OXLNKVRARBMNQL-UHFFFAOYSA-N	-2	3	434.514	4.044	50	0		IIAAHL
Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1ccc(OC(=O)c2ccc(Cl)cc2)cc1	ZINC000009312133	556280516	/nfs/dbraw/zinc/28/05/16/556280516.db2.gz	KDVPWISSJIJWPC-UHFFFAOYSA-N	-2	3	438.871	4.214	50	0		IIAAHL
CC1CCN(c2ccc([N-]S(=O)(=O)c3ccc4c(c3)CCCC4)cc2C(=O)[O-])CC1	ZINC000033253435	556893747	/nfs/dbraw/zinc/89/37/47/556893747.db2.gz	VWKJYDQYGZARTC-UHFFFAOYSA-N	-2	3	428.554	4.301	50	0		IIAAHL
COc1ccc(S(=O)(=O)[N-]c2ccc(N3CCC(C)CC3)c(C(=O)[O-])c2)cc1Cl	ZINC000033253439	556893775	/nfs/dbraw/zinc/89/37/75/556893775.db2.gz	AAAAJZREXZNGIH-UHFFFAOYSA-N	-2	3	438.933	4.084	50	0		IIAAHL
COc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)ccc1OCc1ccc(F)cc1	ZINC000019930614	556948371	/nfs/dbraw/zinc/94/83/71/556948371.db2.gz	PWRRSIHDJBNCKJ-UHFFFAOYSA-N	-2	3	438.459	4.068	50	0		IIAAHL
Cc1ncc2c(c1[O-])[C@@H](c1c([O-])n(-c3ccccc3)c(=S)n(-c3ccccc3)c1=O)OC2	ZINC000009462629	569537272	/nfs/dbraw/zinc/53/72/72/569537272.db2.gz	MDQRSKCLOFDCGY-NRFANRHFSA-N	-2	3	445.500	4.092	50	0		IIAAHL
Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)c(C)c1	ZINC000012604675	524323501	/nfs/dbraw/zinc/32/35/01/524323501.db2.gz	YCEUPLRDODYAMQ-UHFFFAOYSA-N	-2	3	430.551	4.213	50	0		IIAAHL
COc1ccc([N-]S(=O)(=O)c2ccc([O-])c(NC(=O)c3cccc4ncccc43)c2)cc1	ZINC000012521318	524696270	/nfs/dbraw/zinc/69/62/70/524696270.db2.gz	UJRYZYJJUXMMIC-UHFFFAOYSA-N	-2	3	449.488	4.002	50	0		IIAAHL
O=C([O-])c1cccc(NC(=O)CSc2nnc(-c3ccccc3[O-])n2-c2ccccc2)c1	ZINC000002884771	555857452	/nfs/dbraw/zinc/85/74/52/555857452.db2.gz	POMJUSKKHDVFQZ-UHFFFAOYSA-N	-2	3	446.488	4.069	50	0		IIAAHL
CSc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(C)cc3)cc2)cc1	ZINC000002886334	555858089	/nfs/dbraw/zinc/85/80/89/555858089.db2.gz	AKZPPWVKZPJCIU-UHFFFAOYSA-N	-2	3	448.591	4.319	50	0		IIAAHL
Cc1c(CC(=O)NCCC(c2ccccc2)c2ccccc2)c(=O)oc2cc([O-])cc([O-])c12	ZINC000013576108	556525859	/nfs/dbraw/zinc/52/58/59/556525859.db2.gz	IDNDQFDQOLHSIB-UHFFFAOYSA-N	-2	3	443.499	4.394	50	0		IIAAHL
CCN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2ccc(F)c(F)c2)cc1C(=O)[O-]	ZINC000033253331	568615323	/nfs/dbraw/zinc/61/53/23/568615323.db2.gz	MSRRSLITLSUSJL-UHFFFAOYSA-N	-2	3	446.475	4.490	50	0		IIAAHL
Cc1cccc([N-]S(=O)(=O)c2ccc(C)c([N-]S(=O)(=O)c3ccccc3F)c2)c1	ZINC000009548711	569546521	/nfs/dbraw/zinc/54/65/21/569546521.db2.gz	BZCVMHXFKYWWNW-UHFFFAOYSA-N	-2	3	434.514	4.044	50	0		IIAAHL
O=S(=O)([N-]c1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2)cc1)c1ccc(F)cc1	ZINC000001122263	555638568	/nfs/dbraw/zinc/63/85/68/555638568.db2.gz	WSEHTDBXVMRCOO-UHFFFAOYSA-N	-2	3	440.905	4.081	50	0		IIAAHL
Cc1ccc(S(=O)(=O)[N-]c2ccc(C)c([N-]S(=O)(=O)c3ccc(C)cc3)c2)cc1	ZINC000008442278	556177414	/nfs/dbraw/zinc/17/74/14/556177414.db2.gz	CLHLBRIKYJXHHC-UHFFFAOYSA-N	-2	3	430.551	4.213	50	0		IIAAHL
CCc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccc3C)cc2)cc1	ZINC000014224000	556393780	/nfs/dbraw/zinc/39/37/80/556393780.db2.gz	GOPKTQZPOIRANR-UHFFFAOYSA-N	-2	3	430.551	4.159	50	0		IIAAHL
Cc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3)cc2)cc1	ZINC000016124644	556584309	/nfs/dbraw/zinc/58/43/09/556584309.db2.gz	JWZYMFHHFAWQNF-UHFFFAOYSA-N	-2	3	436.942	4.250	50	0		IIAAHL
Cc1ccc(F)c(S(=O)(=O)[N-]c2cc([O-])c(Br)cc2Br)c1	ZINC000225697850	557765968	/nfs/dbraw/zinc/76/59/68/557765968.db2.gz	NMLQZMVHMILGDO-UHFFFAOYSA-N	-2	3	439.100	4.166	50	0		IIAAHL
O=C([O-])c1ccc([C@@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccc([O-])cc5)coc4c32)cc1	ZINC000217667920	569451246	/nfs/dbraw/zinc/45/12/46/569451246.db2.gz	BTCYUKDBIVDGSX-SFHVURJKSA-N	-2	3	428.396	4.305	50	0	biogenic	IIAAHL
CC(C)=CCOC(=O)CC=C(C(=O)[O-])c1csc(=NC(=O)OCc2ccccc2)[n-]1	ZINC000021297472	519439439	/nfs/dbraw/zinc/43/94/39/519439439.db2.gz	QSJNRPJXKFDFPH-LZYBPNLTSA-N	-2	3	430.482	4.259	50	0		IIAAHL
Cc1ccc(S(=O)(=O)[N-]c2ccccc2[N-]S(=O)(=O)c2ccc(F)cc2)c(C)c1	ZINC000012536273	525618977	/nfs/dbraw/zinc/61/89/77/525618977.db2.gz	VVNKESFJOBNXKG-UHFFFAOYSA-N	-2	3	434.514	4.044	50	0		IIAAHL
Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1ccc(OC(=O)c2ccccc2Cl)cc1	ZINC000008740874	556206650	/nfs/dbraw/zinc/20/66/50/556206650.db2.gz	ODKKXOWWAJVQIU-UHFFFAOYSA-N	-2	3	438.871	4.214	50	0		IIAAHL
COc1ccc(S(=O)(=O)[N-]c2ccc(N(CC(C)C)CC(C)C)c(C(=O)[O-])c2)cc1	ZINC000033253578	556893983	/nfs/dbraw/zinc/89/39/83/556893983.db2.gz	ZUDBAPMCTNPHED-UHFFFAOYSA-N	-2	3	434.558	4.313	50	0		IIAAHL
Cn1c([O-])c(C2=Nc3ccccc3S[C@H](c3ccc4c(c3)OCO4)C2)c(=O)[n-]c1=S	ZINC000101494951	557288576	/nfs/dbraw/zinc/28/85/76/557288576.db2.gz	HJBFIEIRAGTWHM-KRWDZBQOSA-N	-2	3	439.518	4.235	50	0		IIAAHL
CC[C@@H](C(=O)Nc1cc(S(=O)(=O)[N-]c2ccccc2OC)ccc1[O-])c1ccccc1	ZINC000012780424	568800636	/nfs/dbraw/zinc/80/06/36/568800636.db2.gz	BYKVXTVFTKWGQI-GOSISDBHSA-N	-2	3	440.521	4.334	50	0		IIAAHL
CCCc1cc(=O)[n-]c(SCc2ccccc2CSc2nc(CCC)cc(=O)[n-]2)n1	ZINC000006143389	568845719	/nfs/dbraw/zinc/84/57/19/568845719.db2.gz	HPGAGODBAONNNL-UHFFFAOYSA-N	-2	3	442.610	4.343	50	0		IIAAHL
CC(C)n1nccc1[C@@H](CC(=O)[O-])c1c([O-])ccc(C(=O)c2ccc(Cl)cc2)c1[O-]	ZINC000524733183	569127113	/nfs/dbraw/zinc/12/71/13/569127113.db2.gz	CJMUFSQSXYFIEQ-MRXNPFEDSA-N	-3	3	428.872	4.366	50	0		IIAAHL
O=C([O-])c1cccc(Nc2c(-c3cc(Br)ccc3[O-])nc3cnccn32)c1	ZINC000035476610	526393620	/nfs/dbraw/zinc/39/36/20/526393620.db2.gz	BCGNRCDJNWJGNG-UHFFFAOYSA-N	-2	3	425.242	4.306	50	0		IIAAHL
Cc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2[N-]S(=O)(=O)c2ccc(C)cc2)cc1	ZINC000001046856	555611234	/nfs/dbraw/zinc/61/12/34/555611234.db2.gz	AMACBYWWJKXPSU-UHFFFAOYSA-N	-2	3	434.514	4.044	50	0		IIAAHL
Cc1cc(C)c([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccc3C(=O)[O-])cc2)c(C)c1	ZINC000003991866	555952569	/nfs/dbraw/zinc/95/25/69/555952569.db2.gz	CDORHVLQFWYBJB-UHFFFAOYSA-N	-2	3	438.505	4.363	50	0		IIAAHL
Cc1ccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1Cl	ZINC000013004993	556434839	/nfs/dbraw/zinc/43/48/39/556434839.db2.gz	SMHNVJFMBDWYJF-HZPDHXFCSA-N	-2	3	448.928	4.055	50	0		IIAAHL
CCCCn1c([O-])c(C2=NN(C(C)=O)[C@H](c3ccc(C(C)C)cc3)C2)c(=O)[n-]c1=S	ZINC000101456177	557286629	/nfs/dbraw/zinc/28/66/29/557286629.db2.gz	YRACXXCIUYAYHF-SFHVURJKSA-N	-2	3	428.558	4.233	50	0		IIAAHL
CC[C@H]1Cc2c3ccccc3[nH]c2[C@@H](c2c(=O)[n-]c(=S)n(-c3ccc(OC)cc3)c2[O-])N1	ZINC000012895499	523406018	/nfs/dbraw/zinc/40/60/18/523406018.db2.gz	PKELPGGWOLFROF-YEJXKQKISA-N	-2	3	448.548	4.104	50	0	biogenic	IIAAHL
CC(C)(C)SCC(=O)Nc1cc(S(=O)(=O)[N-]c2cccc(Cl)c2)ccc1[O-]	ZINC000030655676	556501193	/nfs/dbraw/zinc/50/11/93/556501193.db2.gz	FFGAXSWCOICRHL-UHFFFAOYSA-N	-2	3	428.963	4.317	50	0		IIAAHL
O=S(=O)([N-]c1cccc(Cl)c1)c1ccc([N-]S(=O)(=O)c2cccc(F)c2)cc1	ZINC000016124650	556584354	/nfs/dbraw/zinc/58/43/54/556584354.db2.gz	TXFNRWXUHJQXMJ-UHFFFAOYSA-N	-2	3	440.905	4.081	50	0		IIAAHL
O=C([O-])c1ccccc1[C@@H]1[C@@H]2C(=O)N(c3ccccc3Cl)C([O-])=C2ON1c1ccccc1	ZINC000245311675	568914545	/nfs/dbraw/zinc/91/45/45/568914545.db2.gz	PYZFNPKDFMBVOX-HBMCJLEFSA-N	-2	3	448.862	4.089	50	0		IIAAHL
Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)c(C)c1	ZINC000001145898	555653252	/nfs/dbraw/zinc/65/32/52/555653252.db2.gz	NRRUTJVTLBIFTI-UHFFFAOYSA-N	-2	3	448.541	4.353	50	0		IIAAHL
O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2)cc1	ZINC000006161607	556078911	/nfs/dbraw/zinc/07/89/11/556078911.db2.gz	YLVRQLPKTXYKCY-UHFFFAOYSA-N	-2	3	430.869	4.091	50	0		IIAAHL
CCCCn1c([O-])c(C2=NN(C(=O)CC)[C@H](c3ccc(Cl)cc3)C2)c(=O)[n-]c1=S	ZINC000101495509	557288990	/nfs/dbraw/zinc/28/89/90/557288990.db2.gz	KGBNHWFETNABJX-HNNXBMFYSA-N	-2	3	434.949	4.153	50	0		IIAAHL
O=C(CSCc1nc(=O)c2c(-c3cccs3)csc2[n-]1)[N-]OCc1ccccc1	ZINC000012774446	527030744	/nfs/dbraw/zinc/03/07/44/527030744.db2.gz	XQAPVFSQZJQHSN-UHFFFAOYSA-N	-2	3	443.575	4.194	50	0		IIAAHL
CSc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)cc1	ZINC000001058592	555615408	/nfs/dbraw/zinc/61/54/08/555615408.db2.gz	ALVRJPBYTVABLL-UHFFFAOYSA-N	-2	3	434.564	4.010	50	0		IIAAHL
CCOc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000003782818	555946590	/nfs/dbraw/zinc/94/65/90/555946590.db2.gz	HTQMVQVXFRQIKW-UHFFFAOYSA-N	-2	3	440.463	4.029	50	0	fda	IIAAHL
CCOc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000003782818	555946593	/nfs/dbraw/zinc/94/65/93/555946593.db2.gz	HTQMVQVXFRQIKW-UHFFFAOYSA-N	-2	3	440.463	4.029	50	0	fda	IIAAHL
COc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)ccc1OCc1ccccc1F	ZINC000004147359	555968244	/nfs/dbraw/zinc/96/82/44/555968244.db2.gz	FKUQPMDQZLZXTH-UHFFFAOYSA-N	-2	3	438.459	4.068	50	0		IIAAHL
Cc1ccc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1Cl	ZINC000013004994	556434726	/nfs/dbraw/zinc/43/47/26/556434726.db2.gz	SMHNVJFMBDWYJF-JKSUJKDBSA-N	-2	3	448.928	4.055	50	0		IIAAHL
COc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)ccc1OCc1cccc(C)c1	ZINC000014257508	556410939	/nfs/dbraw/zinc/41/09/39/556410939.db2.gz	LIRREICBWCCMOV-UHFFFAOYSA-N	-2	3	434.496	4.237	50	0		IIAAHL
CCCCN(C)c1ccc([N-]S(=O)(=O)c2ccc(OC)c(Cl)c2)cc1C(=O)[O-]	ZINC000033253363	556893703	/nfs/dbraw/zinc/89/37/03/556893703.db2.gz	MDRBYLNIXMPXSO-UHFFFAOYSA-N	-2	3	426.922	4.084	50	0		IIAAHL
O=C([O-])CCc1ccc(S(=O)(=O)[N-]c2ccc3nc(-c4ccc(F)cc4)[nH]c3c2)cc1	ZINC000060738756	557110676	/nfs/dbraw/zinc/11/06/76/557110676.db2.gz	PENNZYYZRKGRRP-UHFFFAOYSA-N	-2	3	439.468	4.187	50	0		IIAAHL
O=c1[n-]c(=S)n(-c2cccc3ccccc32)c([O-])c1[C@H]1NCCc2c3ccccc3[nH]c21	ZINC000002107585	569181365	/nfs/dbraw/zinc/18/13/65/569181365.db2.gz	BIHDBPLZLQXXKS-JOCHJYFZSA-N	-2	3	440.528	4.470	50	0	biogenic	IIAAHL
CC[C@@H]1Cc2c3ccccc3[nH]c2[C@@H](c2c(=O)[n-]c(=S)n(-c3ccc(OC)cc3)c2[O-])N1	ZINC000012895494	523588803	/nfs/dbraw/zinc/58/88/03/523588803.db2.gz	PKELPGGWOLFROF-LRTDBIEQSA-N	-2	3	448.548	4.104	50	0	biogenic	IIAAHL
Cc1ccc(CC(=O)Nc2cc(S(=O)(=O)[N-]c3cccc(Cl)c3)ccc2[O-])cc1	ZINC000012821464	524274281	/nfs/dbraw/zinc/27/42/81/524274281.db2.gz	XUWNVFXRWFFHLR-UHFFFAOYSA-N	-2	3	430.913	4.336	50	0		IIAAHL
CS(=O)(=O)[N-]c1cc([N-]S(=O)(=O)c2ccc(C3CCCCC3)cc2)ccc1F	ZINC000012775109	525215577	/nfs/dbraw/zinc/21/55/77/525215577.db2.gz	BLJUHUKLAITCAH-UHFFFAOYSA-N	-2	3	426.535	4.046	50	0		IIAAHL
O=C([O-])c1ccc(-c2oc3c(Br)cc(Br)cc3c(=O)c2[O-])cc1	ZINC000041195145	526359180	/nfs/dbraw/zinc/35/91/80/526359180.db2.gz	GDOSILZXICLCEI-UHFFFAOYSA-N	-2	3	440.043	4.389	50	0	in-vitro	IIAAHL
O=S(=O)([N-]c1ccccc1)c1ccc([N-]S(=O)(=O)c2ccc3ccccc3c2)cc1	ZINC000001076864	555624580	/nfs/dbraw/zinc/62/45/80/555624580.db2.gz	QYSHRONIRWYQQN-UHFFFAOYSA-N	-2	3	438.530	4.441	50	0		IIAAHL
CSc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccc(C)c3)cc2)cc1	ZINC000001079254	555625632	/nfs/dbraw/zinc/62/56/32/555625632.db2.gz	PKNZPJOHFUSNSV-UHFFFAOYSA-N	-2	3	448.591	4.319	50	0		IIAAHL
COc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)ccc1OCc1ccc(C)cc1	ZINC000004146673	555968202	/nfs/dbraw/zinc/96/82/02/555968202.db2.gz	OXOBMALASKYDRG-UHFFFAOYSA-N	-2	3	434.496	4.237	50	0		IIAAHL
O=C([O-])c1cc(N2CCCCCC2)ccc1[N-]S(=O)(=O)c1ccc(F)cc1Cl	ZINC000033007447	556656448	/nfs/dbraw/zinc/65/64/48/556656448.db2.gz	SQQKFDYMUMFHKN-UHFFFAOYSA-N	-2	3	426.897	4.359	50	0		IIAAHL
COCc1ccc(C(=O)Nc2cc(S(=O)(=O)[N-]c3cccc(Cl)c3)ccc2[O-])cc1	ZINC000022993301	557056397	/nfs/dbraw/zinc/05/63/97/557056397.db2.gz	VWCIWXLFDQQAGJ-UHFFFAOYSA-N	-2	3	446.912	4.245	50	0		IIAAHL
CCOc1ccc(S(=O)(=O)[N-]c2ccc(N(C)Cc3ccccc3)c(C(=O)[O-])c2)cc1	ZINC000033253473	557327716	/nfs/dbraw/zinc/32/77/16/557327716.db2.gz	GBSAVGUEUCTPNS-UHFFFAOYSA-N	-2	3	440.521	4.221	50	0		IIAAHL
CCCCc1nc(Cl)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1	ZINC000014952767	563015725	/nfs/dbraw/zinc/01/57/25/563015725.db2.gz	ZEUXAIYYDDCIRX-UHFFFAOYSA-N	-2	3	436.903	4.473	50	0	world	IIAAHL
CCCCc1nc(Cl)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1	ZINC000014952767	563015726	/nfs/dbraw/zinc/01/57/26/563015726.db2.gz	ZEUXAIYYDDCIRX-UHFFFAOYSA-N	-2	3	436.903	4.473	50	0	world	IIAAHL
COC(=O)C[C@@H](c1cc2ccccc2[nH]c1=O)c1c([O-])ccc(C(=O)c2ccccc2)c1[O-]	ZINC000253623811	569284571	/nfs/dbraw/zinc/28/45/71/569284571.db2.gz	MXJIXFLHOJNBQI-SFHVURJKSA-N	-2	3	443.455	4.278	50	0	biogenic	IIAAHL
COc1ccc(OC)c([C@@H](c2c([O-])[nH]c(=S)[n-]c2=O)N(Cc2ccccc2)C(C)C)c1	ZINC000020156082	569353736	/nfs/dbraw/zinc/35/37/36/569353736.db2.gz	KKHHRKMRHNLQAP-FQEVSTJZSA-N	-2	3	441.553	4.155	50	0		IIAAHL
O=C([O-])c1ccccc1[C@@H]1[C@H]2C(=O)N(c3ccccc3Cl)C([O-])=C2ON1c1ccccc1	ZINC000009479111	569539450	/nfs/dbraw/zinc/53/94/50/569539450.db2.gz	PYZFNPKDFMBVOX-NJDAHSKKSA-N	-2	3	448.862	4.089	50	0		IIAAHL
Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1	ZINC000001146722	555653808	/nfs/dbraw/zinc/65/38/08/555653808.db2.gz	BURKIUPCUYECHN-UHFFFAOYSA-N	-2	3	434.514	4.044	50	0		IIAAHL
Cc1cccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2)c1	ZINC000001147439	555654326	/nfs/dbraw/zinc/65/43/26/555654326.db2.gz	NFQFTSOMCJYFSW-UHFFFAOYSA-N	-2	3	436.942	4.250	50	0		IIAAHL
O=S(=O)([N-]c1ccccc1)c1cccc2c1cccc2S(=O)(=O)[N-]c1ccccc1	ZINC000008716709	556202448	/nfs/dbraw/zinc/20/24/48/556202448.db2.gz	DHPKPFUEFWTWOB-UHFFFAOYSA-N	-2	3	438.530	4.441	50	0		IIAAHL
O=C([O-])c1cc([N-]S(=O)(=O)c2ccc(C3CCCCC3)cc2)ccc1N1CCOCC1	ZINC000032962213	556580702	/nfs/dbraw/zinc/58/07/02/556580702.db2.gz	CBOQTAWEOMYYFN-UHFFFAOYSA-N	-2	3	444.553	4.070	50	0		IIAAHL
CC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(N3CCCCCCC3)c(C(=O)[O-])c2)cc1	ZINC000032962199	557319488	/nfs/dbraw/zinc/31/94/88/557319488.db2.gz	KHMLVZQKXNCLIU-UHFFFAOYSA-N	-2	3	430.526	4.159	50	0		IIAAHL
CCCc1cc(=O)[n-]c(SCc2ccc(CSc3nc(CCC)cc(=O)[n-]3)cc2)n1	ZINC000001918378	568922832	/nfs/dbraw/zinc/92/28/32/568922832.db2.gz	RVYJLVDBSXEDTG-UHFFFAOYSA-N	-2	3	442.610	4.343	50	0		IIAAHL
O=C([O-])c1ccc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)cc(-c5ccc([O-])cc5)oc4c32)cc1	ZINC000217801909	569453562	/nfs/dbraw/zinc/45/35/62/569453562.db2.gz	PGRLXHDKGGWCME-INIZCTEOSA-N	-3	3	444.395	4.010	50	0	biogenic	IIAAHL
Cc1ccc(S(=O)(=O)[N-]c2cccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)c2)cc1	ZINC000012630801	525614327	/nfs/dbraw/zinc/61/43/27/525614327.db2.gz	NSTGDZRSZFQORT-UHFFFAOYSA-N	-2	3	436.942	4.250	50	0		IIAAHL
O=C(Nc1cc(S(=O)(=O)[N-]c2cccc(Cl)c2)ccc1[O-])c1cc(F)ccc1F	ZINC000012821462	527129739	/nfs/dbraw/zinc/12/97/39/527129739.db2.gz	XKOYUQGXUXKCPD-UHFFFAOYSA-N	-2	3	438.839	4.377	50	0		IIAAHL
CSc1ccc(S(=O)(=O)[N-]c2cccc(S(=O)(=O)[N-]c3ccccc3)c2)cc1	ZINC000009526079	556297019	/nfs/dbraw/zinc/29/70/19/556297019.db2.gz	ZWROTBDBLQRHSY-UHFFFAOYSA-N	-2	3	434.564	4.010	50	0		IIAAHL
Cc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1	ZINC000032111897	568781278	/nfs/dbraw/zinc/78/12/78/568781278.db2.gz	REXMRZACTPPULD-UHFFFAOYSA-N	-2	3	436.942	4.250	50	0		IIAAHL
CCCc1cc(=O)[n-]c(SCc2cccc(CSc3nc(CCC)cc(=O)[n-]3)c2)n1	ZINC000000934674	569176263	/nfs/dbraw/zinc/17/62/63/569176263.db2.gz	UBUPYFZMVJKEJB-UHFFFAOYSA-N	-2	3	442.610	4.343	50	0		IIAAHL
Cc1ccc(C)c(S(=O)(=O)[N-]c2ccccc2[N-]S(=O)(=O)c2ccc(F)cc2)c1	ZINC000012605446	524194876	/nfs/dbraw/zinc/19/48/76/524194876.db2.gz	FPSFZNJVPCMZAQ-UHFFFAOYSA-N	-2	3	434.514	4.044	50	0		IIAAHL
O=C(Nc1cc(S(=O)(=O)[N-]c2cccc(Cl)c2)ccc1[O-])c1ccc[nH]c1=S	ZINC000012769372	527130400	/nfs/dbraw/zinc/13/04/00/527130400.db2.gz	UCUPZXXXRQOJCP-UHFFFAOYSA-N	-2	3	435.914	4.156	50	0		IIAAHL
Cc1[n-][nH]c(=O)c1C(c1cn(Cc2ccc(F)cc2)c2ccccc12)c1c(C)[n-][nH]c1=O	ZINC000008690031	556200220	/nfs/dbraw/zinc/20/02/20/556200220.db2.gz	NFWLZUZBNZNKQN-UHFFFAOYSA-N	-2	3	431.471	4.483	50	0		IIAAHL
COc1ccc(S(=O)(=O)[N-]c2ccc(N3CCCCCC3)c(C(=O)[O-])c2)cc1Cl	ZINC000032962102	556580280	/nfs/dbraw/zinc/58/02/80/556580280.db2.gz	IBFLHHAGKUHXDL-UHFFFAOYSA-N	-2	3	438.933	4.228	50	0		IIAAHL
CC(C)COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)[O-])c(Cl)c2)cc1Cl	ZINC000060318264	556664951	/nfs/dbraw/zinc/66/49/51/556664951.db2.gz	KWVMLQQQCOFTKW-UHFFFAOYSA-N	-2	3	448.324	4.292	50	0		IIAAHL
CCN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1C(=O)[O-]	ZINC000033253309	557327681	/nfs/dbraw/zinc/32/76/81/557327681.db2.gz	HNHXGFDEHMANRY-UHFFFAOYSA-N	-2	3	428.485	4.351	50	0		IIAAHL
O=C([O-])c1cc(S(=O)(=O)[N-]Cc2csc(-c3ccccc3)n2)c(Cl)cc1Cl	ZINC000036614789	569122335	/nfs/dbraw/zinc/12/23/35/569122335.db2.gz	RDVKUOKSGZYTPD-UHFFFAOYSA-N	-2	3	443.333	4.294	50	0		IIAAHL
CCOC(=O)c1sc([N-]C(=O)c2cc(-c3ccccc3[O-])on2)c(C(=O)OCC)c1C	ZINC000009597900	569550990	/nfs/dbraw/zinc/55/09/90/569550990.db2.gz	NVLAXHKBEPHPJN-UHFFFAOYSA-N	-2	3	444.465	4.023	50	0		IIAAHL
Cc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(C)c(C)c3)cc2)s1	ZINC000095951770	569376653	/nfs/dbraw/zinc/37/66/53/569376653.db2.gz	BYZQYAHPGJOSJR-UHFFFAOYSA-N	-2	3	436.580	4.275	50	0		IIAAHL
COC(=O)C[C@@H](c1ccc(O)cc1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21	ZINC000096114798	569383089	/nfs/dbraw/zinc/38/30/89/569383089.db2.gz	GKQQIQDTZCKJJY-KRWDZBQOSA-N	-2	3	432.428	4.272	50	0	biogenic	IIAAHL
O=C([O-])c1ccc([C@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccc([O-])cc5)coc4c32)cc1	ZINC000217667992	569451251	/nfs/dbraw/zinc/45/12/51/569451251.db2.gz	BTCYUKDBIVDGSX-GOSISDBHSA-N	-2	3	428.396	4.305	50	0	biogenic	IIAAHL
O=C([O-])c1ccc([C@H]2CC(=O)Oc3cc([O-])c4c(=O)cc(-c5ccc([O-])cc5)oc4c32)cc1	ZINC000217801976	569453555	/nfs/dbraw/zinc/45/35/55/569453555.db2.gz	PGRLXHDKGGWCME-MRXNPFEDSA-N	-3	3	444.395	4.010	50	0	biogenic	IIAAHL
Cc1ccc(S(=O)(=O)[N-]c2cccc([N-]S(=O)(=O)c3ccccc3F)c2)cc1C	ZINC000039996415	569482368	/nfs/dbraw/zinc/48/23/68/569482368.db2.gz	JYHFXZFQFDGUEY-UHFFFAOYSA-N	-2	3	434.514	4.044	50	0		IIAAHL
Cc1cc(C)c(S(=O)(=O)[N-]c2ccccc2[N-]S(=O)(=O)c2ccc(F)cc2)c(C)c1	ZINC000012630742	524327083	/nfs/dbraw/zinc/32/70/83/524327083.db2.gz	VFGSWHODIREJKI-UHFFFAOYSA-N	-2	3	448.541	4.353	50	0		IIAAHL
CC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(N(C)Cc3ccccc3)c(C(=O)[O-])c2)cc1	ZINC000032962083	556580429	/nfs/dbraw/zinc/58/04/29/556580429.db2.gz	ICMUWMHULHYAHM-UHFFFAOYSA-N	-2	3	438.505	4.025	50	0		IIAAHL
COc1ccc(OC)c([C@H](c2c([O-])[nH]c(=S)[n-]c2=O)N(Cc2ccccc2)C(C)C)c1	ZINC000020156080	569353787	/nfs/dbraw/zinc/35/37/87/569353787.db2.gz	KKHHRKMRHNLQAP-HXUWFJFHSA-N	-2	3	441.553	4.155	50	0		IIAAHL
O=S(=O)([N-]c1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1)c1ccc(Cl)cc1	ZINC000000671099	555531075	/nfs/dbraw/zinc/53/10/75/555531075.db2.gz	IUTAWZHZAUHALD-UHFFFAOYSA-N	-2	3	440.905	4.081	50	0		IIAAHL
O=C([O-])c1ccccc1NC(=O)c1cccc(S(=O)(=O)[N-]c2ccccc2Cl)c1	ZINC000020352010	556577018	/nfs/dbraw/zinc/57/70/18/556577018.db2.gz	ACOGEPWEEZJOAM-UHFFFAOYSA-N	-2	3	430.869	4.091	50	0		IIAAHL
CCOc1ccc(S(=O)(=O)[N-]c2ccc(N3CCCCCCC3)c(C(=O)[O-])c2)cc1	ZINC000032962190	556580370	/nfs/dbraw/zinc/58/03/70/556580370.db2.gz	SLJOKJSVVNGAEW-UHFFFAOYSA-N	-2	3	432.542	4.355	50	0		IIAAHL
Cc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2)cc1Cl	ZINC000000793278	557200184	/nfs/dbraw/zinc/20/01/84/557200184.db2.gz	WZABFUYMBANUHI-UHFFFAOYSA-N	-2	3	442.971	4.312	50	0		IIAAHL
CCOc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)ccc1OCc1ccccc1	ZINC000009272163	556271091	/nfs/dbraw/zinc/27/10/91/556271091.db2.gz	ARECINJCEDFZCY-UHFFFAOYSA-N	-2	3	434.496	4.319	50	0		IIAAHL
Cc1ccc(S(=O)(=O)[N-]c2cc([O-])c(Br)cc2Br)c(F)c1	ZINC000225697883	557766114	/nfs/dbraw/zinc/76/61/14/557766114.db2.gz	ZAJZCFJRMCYNCX-UHFFFAOYSA-N	-2	3	439.100	4.166	50	0		IIAAHL
COC(=O)C[C@H](c1ccc(-c2ccc(C(=O)[O-])cc2)o1)c1oc2ccccc2c(=O)c1[O-]	ZINC000253413097	569265965	/nfs/dbraw/zinc/26/59/65/569265965.db2.gz	TTWHFAOHOZHZSM-MRXNPFEDSA-N	-2	3	434.400	4.152	50	0	biogenic	IIAAHL
CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)[C@@H](C(=O)[O-])C(C)C	ZINC000003831602	252327775	/nfs/dbraw/zinc/32/77/75/252327775.db2.gz	ACWBQPMHZXGDFX-JOCHJYFZSA-N	-2	3	435.528	4.162	50	0	in-vitro	IIAAHL
CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)[C@@H](C(=O)[O-])C(C)C	ZINC000003831602	252327776	/nfs/dbraw/zinc/32/77/76/252327776.db2.gz	ACWBQPMHZXGDFX-JOCHJYFZSA-N	-2	3	435.528	4.162	50	0	in-vitro	IIAAHL
Cc1cc(=O)[n-]c(-c2cccc([N-]S(=O)(=O)c3c(C)c(Cl)cc(C)c3Cl)c2)n1	ZINC000032933527	526119671	/nfs/dbraw/zinc/11/96/71/526119671.db2.gz	XTLLIOUVXZKKDH-UHFFFAOYSA-N	-2	3	438.336	4.470	50	0		IIAAHL
Cc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(C)cc3C)cc2)cc1	ZINC000000673945	555532517	/nfs/dbraw/zinc/53/25/17/555532517.db2.gz	WUABDVADMIQORK-UHFFFAOYSA-N	-2	3	430.551	4.213	50	0		IIAAHL
Cc1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1Cl	ZINC000013004991	556434833	/nfs/dbraw/zinc/43/48/33/556434833.db2.gz	SMHNVJFMBDWYJF-CVEARBPZSA-N	-2	3	448.928	4.055	50	0		IIAAHL
O=c1[n-]c(=S)n(-c2cccc3ccccc32)c([O-])c1[C@@H]1NCCc2c3ccccc3[nH]c21	ZINC000002107583	569181319	/nfs/dbraw/zinc/18/13/19/569181319.db2.gz	BIHDBPLZLQXXKS-QFIPXVFZSA-N	-2	3	440.528	4.470	50	0	biogenic	IIAAHL
O=S(=O)([N-]c1ccccc1[N-]S(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)cc1	ZINC000009337788	569523597	/nfs/dbraw/zinc/52/35/97/569523597.db2.gz	BMCWSRYOAAOTHK-UHFFFAOYSA-N	-2	3	440.905	4.081	50	0		IIAAHL
Cc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)cc2)cc1Cl	ZINC000001137737	555647824	/nfs/dbraw/zinc/64/78/24/555647824.db2.gz	RUBHAGOAFMEYAM-UHFFFAOYSA-N	-2	3	436.942	4.250	50	0		IIAAHL
O=C([O-])CCc1ccc(-c2ccc(Br)cc2)n1NC(=O)c1ccc([O-])cc1	ZINC000009094805	556246097	/nfs/dbraw/zinc/24/60/97/556246097.db2.gz	RGANZTPCLJEOKA-UHFFFAOYSA-N	-2	3	429.270	4.024	50	0		IIAAHL
C[C@@H](Oc1ccccc1)C(=O)Nc1cc(S(=O)(=O)[N-]c2cccc(Cl)c2)ccc1[O-]	ZINC000022993290	556832321	/nfs/dbraw/zinc/83/23/21/556832321.db2.gz	CCHNQWXPMJYRFI-CQSZACIVSA-N	-2	3	446.912	4.252	50	0		IIAAHL
COC(=O)C[C@H](c1cc2ccccc2[nH]c1=O)c1c([O-])ccc(C(=O)c2ccccc2)c1[O-]	ZINC000253623810	569284563	/nfs/dbraw/zinc/28/45/63/569284563.db2.gz	MXJIXFLHOJNBQI-GOSISDBHSA-N	-2	3	443.455	4.278	50	0	biogenic	IIAAHL
Cc1c(CC(=O)NCC(c2ccccc2)c2ccccc2)c(=O)oc2cc([O-])cc([O-])c12	ZINC000009348700	569524499	/nfs/dbraw/zinc/52/44/99/569524499.db2.gz	BPQDFJDVJYAICV-UHFFFAOYSA-N	-2	3	429.472	4.003	50	0		IIAAHL
COc1cccc(-c2cc(C(=O)[O-])c3c(n[nH]c3-c3ccc(Br)cc3)n2)c1[O-]	ZINC000020492317	525705144	/nfs/dbraw/zinc/70/51/44/525705144.db2.gz	ANXHREOLMASWEW-UHFFFAOYSA-N	-2	3	440.253	4.467	50	0		IIAAHL
Cc1ccc([N-]S(=O)(=O)c2ccccc2C)cc1[N-]S(=O)(=O)c1ccccc1C	ZINC000000642767	555519036	/nfs/dbraw/zinc/51/90/36/555519036.db2.gz	DVNUIKMBULFJPT-UHFFFAOYSA-N	-2	3	430.551	4.213	50	0		IIAAHL
Cc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cc(C)cc(C)c3)cc2)cc1	ZINC000000674138	555532781	/nfs/dbraw/zinc/53/27/81/555532781.db2.gz	FCCOUWVCLZCTBR-UHFFFAOYSA-N	-2	3	430.551	4.213	50	0		IIAAHL
CCCc1ccc(S(=O)(=O)[N-]c2ccccc2[N-]S(=O)(=O)c2ccc(F)cc2)cc1	ZINC000013137844	556484738	/nfs/dbraw/zinc/48/47/38/556484738.db2.gz	AJFDVKRNMOGEIR-UHFFFAOYSA-N	-2	3	448.541	4.380	50	0		IIAAHL
CCCCN(C)c1ccc([N-]S(=O)(=O)c2ccc(Br)cc2)c(C(=O)[O-])c1	ZINC000033007129	556655749	/nfs/dbraw/zinc/65/57/49/556655749.db2.gz	BHXQZITWVTYKKT-UHFFFAOYSA-N	-2	3	441.347	4.184	50	0		IIAAHL
O=S(=O)([N-]c1nnc([N-]c2ccccc2)o1)c1ccc(Br)cc1Cl	ZINC000225695391	557765275	/nfs/dbraw/zinc/76/52/75/557765275.db2.gz	SJPZAXPAUCXFIW-UHFFFAOYSA-N	-2	3	429.683	4.030	50	0		IIAAHL
COc1cc([C@@H]2c3c(-c4ccccc4)n[n-]c3C(=O)N2c2ccc(C(=O)[O-])cc2)ccc1O	ZINC000008671893	562961000	/nfs/dbraw/zinc/96/10/00/562961000.db2.gz	HHHXHHVGVHIZFI-HSZRJFAPSA-N	-2	3	441.443	4.239	50	0		IIAAHL
COc1cc([C@@H]2c3c(n[n-]c3-c3ccccc3)C(=O)N2c2ccc(C(=O)[O-])cc2)ccc1O	ZINC000008671893	562961001	/nfs/dbraw/zinc/96/10/01/562961001.db2.gz	HHHXHHVGVHIZFI-HSZRJFAPSA-N	-2	3	441.443	4.239	50	0		IIAAHL
O=C([O-])c1ccccc1[C@@H]1[C@H]2C(=O)N(c3ccccc3Cl)C([O-])=C2ON1c1ccccc1	ZINC000245311676	568914486	/nfs/dbraw/zinc/91/44/86/568914486.db2.gz	PYZFNPKDFMBVOX-NJYVYQBISA-N	-2	3	448.862	4.089	50	0		IIAAHL
Cc1ccc(S(=O)(=O)[N-]c2cc(S(=O)(=O)[N-]c3cccc(C)c3)ccc2C)cc1	ZINC000089639161	569160265	/nfs/dbraw/zinc/16/02/65/569160265.db2.gz	WBVLOWICTGYUET-UHFFFAOYSA-N	-2	3	430.551	4.213	50	0		IIAAHL
COC(=O)C[C@H](c1cccc(O)c1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21	ZINC000096116084	569383609	/nfs/dbraw/zinc/38/36/09/569383609.db2.gz	NLNKKZJCBHXKDH-QGZVFWFLSA-N	-2	3	432.428	4.272	50	0	biogenic	IIAAHL
O=S(=O)(/C=C/c1ccccc1)[N-]c1ccccc1[N-]S(=O)(=O)c1ccc(F)cc1	ZINC000012605390	527158177	/nfs/dbraw/zinc/15/81/77/527158177.db2.gz	NLJNKADGRFLATJ-CCEZHUSRSA-N	-2	3	432.498	4.039	50	0		IIAAHL
CSc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccc3C)cc2)cc1	ZINC000002881358	555855663	/nfs/dbraw/zinc/85/56/63/555855663.db2.gz	UUSFLTRXMIJHRM-UHFFFAOYSA-N	-2	3	448.591	4.319	50	0		IIAAHL
CCOC(=O)NC(=S)[N-]c1ccc(NC(=O)c2cc(Cl)ccc2[O-])c(Cl)c1	ZINC000003191071	555895930	/nfs/dbraw/zinc/89/59/30/555895930.db2.gz	ONGSYWAHVBBQAZ-UHFFFAOYSA-N	-2	3	428.297	4.394	50	0		IIAAHL
CCCCN(CC)c1ccc([N-]S(=O)(=O)c2ccc(OC)c(Cl)c2)cc1C(=O)[O-]	ZINC000033253564	556893948	/nfs/dbraw/zinc/89/39/48/556893948.db2.gz	WFDMQAHCNLSEBI-UHFFFAOYSA-N	-2	3	440.949	4.474	50	0		IIAAHL
Cn1c([O-])c(C2=Nc3ccccc3S[C@@H](c3ccc4c(c3)OCO4)C2)c(=O)[n-]c1=S	ZINC000101494953	557288698	/nfs/dbraw/zinc/28/86/98/557288698.db2.gz	HJBFIEIRAGTWHM-QGZVFWFLSA-N	-2	3	439.518	4.235	50	0		IIAAHL
CCCCn1c([O-])c(C2=NN(C(=O)CC)[C@@H](c3ccc(Cl)cc3)C2)c(=O)[n-]c1=S	ZINC000101495511	557289009	/nfs/dbraw/zinc/28/90/09/557289009.db2.gz	KGBNHWFETNABJX-OAHLLOKOSA-N	-2	3	434.949	4.153	50	0		IIAAHL
O=C(Nc1cc(S(=O)(=O)[N-]c2cccc(Cl)c2)ccc1[O-])c1ccc(Cl)o1	ZINC000013000714	568898719	/nfs/dbraw/zinc/89/87/19/568898719.db2.gz	HSTQFAUBWHCUOL-UHFFFAOYSA-N	-2	3	427.265	4.345	50	0		IIAAHL
CC(C)n1nccc1[C@H](CC(=O)[O-])c1c([O-])ccc(C(=O)c2ccc(Cl)cc2)c1[O-]	ZINC000524733182	569127106	/nfs/dbraw/zinc/12/71/06/569127106.db2.gz	CJMUFSQSXYFIEQ-INIZCTEOSA-N	-3	3	428.872	4.366	50	0		IIAAHL
COC(=O)C[C@H](c1ccc(O)cc1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21	ZINC000096114799	569383012	/nfs/dbraw/zinc/38/30/12/569383012.db2.gz	GKQQIQDTZCKJJY-QGZVFWFLSA-N	-2	3	432.428	4.272	50	0	biogenic	IIAAHL
CCCN(CCC)c1ccc([N-]S(=O)(=O)c2ccc(OC)c(Cl)c2)cc1C(=O)[O-]	ZINC000033253498	556893927	/nfs/dbraw/zinc/89/39/27/556893927.db2.gz	XOBQXJOYGJUDBG-UHFFFAOYSA-N	-2	3	440.949	4.474	50	0		IIAAHL
Cc1cc([N-]S(=O)(=O)c2ccc(Nc3nc(-c4ccc(O)cc4[O-])cs3)cc2)no1	ZINC000006088854	562946154	/nfs/dbraw/zinc/94/61/54/562946154.db2.gz	NHJVATOVVVMYIX-UHFFFAOYSA-N	-2	3	444.494	4.062	50	0		IIAAHL
COc1cc([C@H]2c3c(-c4ccccc4)n[n-]c3C(=O)N2c2ccc(C(=O)[O-])cc2)ccc1O	ZINC000008671894	562961025	/nfs/dbraw/zinc/96/10/25/562961025.db2.gz	HHHXHHVGVHIZFI-QHCPKHFHSA-N	-2	3	441.443	4.239	50	0		IIAAHL
COc1cc([C@H]2c3c(n[n-]c3-c3ccccc3)C(=O)N2c2ccc(C(=O)[O-])cc2)ccc1O	ZINC000008671894	562961027	/nfs/dbraw/zinc/96/10/27/562961027.db2.gz	HHHXHHVGVHIZFI-QHCPKHFHSA-N	-2	3	441.443	4.239	50	0		IIAAHL
Cc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2)cc1C	ZINC000001167884	568664842	/nfs/dbraw/zinc/66/48/42/568664842.db2.gz	AJJYGUWXVCNJBC-UHFFFAOYSA-N	-2	3	434.514	4.044	50	0		IIAAHL
Cc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(C)c(C)c3)cc2)cc1	ZINC000001161526	555661981	/nfs/dbraw/zinc/66/19/81/555661981.db2.gz	MLWQMAWIMAXSFI-UHFFFAOYSA-N	-2	3	430.551	4.213	50	0		IIAAHL
Cc1[n-][nH]c(=O)c1C(c1ccc(-c2ccc(Br)cc2)o1)c1c(C)[n-][nH]c1=O	ZINC000020139441	556989008	/nfs/dbraw/zinc/98/90/08/556989008.db2.gz	ADIYBBUIPJTWON-UHFFFAOYSA-N	-2	3	429.274	4.364	50	0		IIAAHL
COc1cc([C@H]2CC(c3c(=O)[n-]c(=S)n(C)c3[O-])=Nc3ccccc3S2)ccc1O	ZINC000101494827	557288812	/nfs/dbraw/zinc/28/88/12/557288812.db2.gz	GLAUUFVZRGEVJK-QGZVFWFLSA-N	-2	3	441.534	4.221	50	0		IIAAHL
O=C(Nc1nc(-c2ccc(Br)cc2)cs1)c1c([O-])[n-]c2ccccc2c1=O	ZINC000008995301	569495608	/nfs/dbraw/zinc/49/56/08/569495608.db2.gz	BSGKPIIOOXXAOS-UHFFFAOYSA-N	-2	3	442.294	4.372	50	0		IIAAHL
CCN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2ccc(OC)cc2)cc1C(=O)[O-]	ZINC000033253311	556893506	/nfs/dbraw/zinc/89/35/06/556893506.db2.gz	GUQCGKNABTWUMV-UHFFFAOYSA-N	-2	3	440.521	4.221	50	0		IIAAHL
COC(=O)C[C@@H](c1cccc(O)c1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21	ZINC000096116083	569383619	/nfs/dbraw/zinc/38/36/19/569383619.db2.gz	NLNKKZJCBHXKDH-KRWDZBQOSA-N	-2	3	432.428	4.272	50	0	biogenic	IIAAHL
CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)[C@H](C(=O)[O-])C(C)C	ZINC000003875259	555950286	/nfs/dbraw/zinc/95/02/86/555950286.db2.gz	ACWBQPMHZXGDFX-QFIPXVFZSA-N	-2	3	435.528	4.162	50	0	fda	IIAAHL
CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)[C@H](C(=O)[O-])C(C)C	ZINC000003875259	555950289	/nfs/dbraw/zinc/95/02/89/555950289.db2.gz	ACWBQPMHZXGDFX-QFIPXVFZSA-N	-2	3	435.528	4.162	50	0	fda	IIAAHL
C[C@H](Oc1ccccc1)C(=O)Nc1cc(S(=O)(=O)[N-]c2cccc(Cl)c2)ccc1[O-]	ZINC000022993292	556832466	/nfs/dbraw/zinc/83/24/66/556832466.db2.gz	CCHNQWXPMJYRFI-AWEZNQCLSA-N	-2	3	446.912	4.252	50	0		IIAAHL
O=S(=O)([N-]c1ccc(S(=O)(=O)[N-]c2cccc3ccccc32)cc1)c1ccccc1	ZINC000001161450	562920798	/nfs/dbraw/zinc/92/07/98/562920798.db2.gz	WWSQWBKCQXXPSX-UHFFFAOYSA-N	-2	3	438.530	4.441	50	0		IIAAHL
COC(=O)C[C@@H](c1ccc(-c2ccc(C(=O)[O-])cc2)o1)c1oc2ccccc2c(=O)c1[O-]	ZINC000253413096	569266008	/nfs/dbraw/zinc/26/60/08/569266008.db2.gz	TTWHFAOHOZHZSM-INIZCTEOSA-N	-2	3	434.400	4.152	50	0	biogenic	IIAAHL
O=C(c1cc(-c2nc3ccsc3c(=O)[n-]2)n(Cc2ccccc2)c1)c1ccccc1[O-]	ZINC000009458544	569536776	/nfs/dbraw/zinc/53/67/76/569536776.db2.gz	FWJQAZTUHXWVNL-UHFFFAOYSA-N	-2	3	427.485	4.438	50	0		IIAAHL
Cc1ncc2c(c1[O-])[C@H](c1c([O-])n(-c3ccccc3)c(=S)n(-c3ccccc3)c1=O)OC2	ZINC000009462632	569537304	/nfs/dbraw/zinc/53/73/04/569537304.db2.gz	MDQRSKCLOFDCGY-OAQYLSRUSA-N	-2	3	445.500	4.092	50	0		IIAAHL