smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=S(=O)([N-]c1ccc(S(=O)(=O)[N-]c2ccccc2C(F)(F)F)cc1)c1ccc(Cl)cc1	ZINC000001044995	194008706	/nfs/dbraw/zinc/00/87/06/194008706.db2.gz	ADHPCFQYADEILV-UHFFFAOYSA-N	-2	3	490.912	4.960	50	0		JJAAHL
O=S(=O)([N-]c1ccccc1F)c1cccc2c1cccc2S(=O)(=O)[N-]c1ccccc1F	ZINC000002980799	194193715	/nfs/dbraw/zinc/19/37/15/194193715.db2.gz	ILQXLFSZLTTWQI-UHFFFAOYSA-N	-2	3	474.510	4.720	50	0		JJAAHL
Cc1ccc(S(=O)(=O)[N-]c2cc(S(=O)(=O)[N-]c3ccc(Cl)cc3)ccc2C)cc1	ZINC000012605731	195051458	/nfs/dbraw/zinc/05/14/58/195051458.db2.gz	JPHVLCDSGYHOKL-UHFFFAOYSA-N	-2	3	450.969	4.558	50	0		JJAAHL
CCCCN(CC)c1ccc([N-]S(=O)(=O)c2ccc(Br)cc2)cc1C(=O)[O-]	ZINC000033253555	520483885	/nfs/dbraw/zinc/48/38/85/520483885.db2.gz	KJEJOFAREYAJHY-UHFFFAOYSA-N	-2	3	455.374	4.575	50	0		JJAAHL
CCCn1nc(C)cc1CN(C)c1ccc([N-]S(=O)(=O)c2cc(C)c(C)cc2C)cc1C(=O)[O-]	ZINC000033253817	521669063	/nfs/dbraw/zinc/66/90/63/521669063.db2.gz	QBUDOVIOEWJGKY-UHFFFAOYSA-N	-2	3	484.622	4.662	50	0		JJAAHL
CCn1nc(C)c(CCN(C)c2ccc([N-]S(=O)(=O)c3ccc(C(C)C)cc3)cc2C(=O)[O-])c1C	ZINC000033253788	523633410	/nfs/dbraw/zinc/63/34/10/523633410.db2.gz	YNEJIAQPDZIHDT-UHFFFAOYSA-N	-2	3	498.649	4.821	50	0		JJAAHL
O=S(=O)([N-]c1cccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1)c1ccc(Cl)cc1	ZINC000012523938	527253184	/nfs/dbraw/zinc/25/31/84/527253184.db2.gz	MTIALTIEDOYGAY-UHFFFAOYSA-N	-2	3	457.360	4.595	50	0		JJAAHL
Cc1nn(C)c(C)c1CCCN(C)c1ccc([N-]S(=O)(=O)c2ccc(C(C)C)cc2)cc1C(=O)[O-]	ZINC000033253691	527620711	/nfs/dbraw/zinc/62/07/11/527620711.db2.gz	FEWGKSZQBQFDCK-UHFFFAOYSA-N	-2	3	498.649	4.728	50	0		JJAAHL
O=S(=O)([N-]c1ccc(F)cc1)c1ccc([N-]S(=O)(=O)c2cc(Cl)ccc2Cl)cc1	ZINC000002843699	554374591	/nfs/dbraw/zinc/37/45/91/554374591.db2.gz	GVVUGZFIJXSBMH-UHFFFAOYSA-N	-2	3	475.350	4.734	50	0		JJAAHL
O=S(=O)([N-]c1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2Cl)cc1)c1cccs1	ZINC000002853439	554381169	/nfs/dbraw/zinc/38/11/69/554381169.db2.gz	JPJMQSWFFSRDAS-UHFFFAOYSA-N	-2	3	463.389	4.657	50	0		JJAAHL
CCCCN(CC)C(=O)c1c[n-]c2ccc(S(=O)(=O)[N-]c3ccc(C(C)C)cc3)cc2c1=O	ZINC000009680205	555407940	/nfs/dbraw/zinc/40/79/40/555407940.db2.gz	VTQUOYWWMLCFMS-UHFFFAOYSA-N	-2	3	469.607	4.715	50	0		JJAAHL
CCCCN(CC)C(=O)c1cnc2ccc(S(=O)(=O)[N-]c3ccc(C(C)C)cc3)cc2c1[O-]	ZINC000009680205	555407943	/nfs/dbraw/zinc/40/79/43/555407943.db2.gz	VTQUOYWWMLCFMS-UHFFFAOYSA-N	-2	3	469.607	4.715	50	0		JJAAHL
CCOC(=O)[C@]([N-]c1ccccc1Cl)(c1c(C)[n-]n(-c2ccccc2)c1=O)C(F)(F)F	ZINC000013757117	555611194	/nfs/dbraw/zinc/61/11/94/555611194.db2.gz	NIQAFNSCKJJPDN-FXAWDEMLSA-N	-2	3	453.848	4.655	50	0		JJAAHL
COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(NC(=O)c2cc(Cl)sc2Cl)c1	ZINC000012560561	556052600	/nfs/dbraw/zinc/05/26/00/556052600.db2.gz	HMFUHIWUWPEHCS-UHFFFAOYSA-N	-2	3	473.359	4.822	50	0		JJAAHL
Cc1cccc(N2CCN(c3ccc([N-]S(=O)(=O)c4cc(C)cc(C)c4)cc3C(=O)[O-])C[C@H]2C)c1	ZINC000032962123	569602912	/nfs/dbraw/zinc/60/29/12/569602912.db2.gz	JXAMPTCYKIMJLK-OAQYLSRUSA-N	-2	3	493.629	4.826	50	0		JJAAHL
O=C([O-])c1cc([N-]S(=O)(=O)c2ccc(Br)cc2)ccc1N1CCCCCCC1	ZINC000032962170	569603003	/nfs/dbraw/zinc/60/30/03/569603003.db2.gz	XJLCARGTAUEXJO-UHFFFAOYSA-N	-2	3	467.385	4.719	50	0		JJAAHL
CC(C)Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(c4ccccc4)CC3)cc2C(=O)[O-])cc1	ZINC000033007012	569615273	/nfs/dbraw/zinc/61/52/73/569615273.db2.gz	HMFLICNXOONOLR-UHFFFAOYSA-N	-2	3	493.629	4.711	50	0		JJAAHL
CC(C)Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCN(C3CCCCC3)CC2)cc1	ZINC000063600957	569615669	/nfs/dbraw/zinc/61/56/69/569615669.db2.gz	RJFDLPKOCPXOBT-UHFFFAOYSA-N	-2	3	499.677	4.839	50	0		JJAAHL
COc1ccc(-c2coc3c(c([O-])cc4c3[C@@H](c3ccc([O-])c(Cl)c3)CC(=O)O4)c2=O)cc1	ZINC000085878667	569716197	/nfs/dbraw/zinc/71/61/97/569716197.db2.gz	UTMSCRMJLVCNRR-OAHLLOKOSA-N	-2	3	464.857	4.974	50	0	biogenic	JJAAHL
COc1ccc(-c2coc3c4c(cc(=O)c-3c2[O-])OC(=O)C[C@@H]4c2ccc([O-])c(Cl)c2)cc1	ZINC000085878667	569716199	/nfs/dbraw/zinc/71/61/99/569716199.db2.gz	UTMSCRMJLVCNRR-OAHLLOKOSA-N	-2	3	464.857	4.974	50	0	biogenic	JJAAHL
COC(=O)C[C@H](c1coc2ccccc2c1=O)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21	ZINC000096114785	569733808	/nfs/dbraw/zinc/73/38/08/569733808.db2.gz	RTUKPBVDKUGVKY-QGZVFWFLSA-N	-2	3	484.460	4.673	50	0	biogenic	JJAAHL
COC(=O)C[C@H](c1ccc(F)c(F)c1F)c1c(=O)cc([O-])c2c([O-])cc(-c3ccccc3)oc1-2	ZINC000096117396	569735851	/nfs/dbraw/zinc/73/58/51/569735851.db2.gz	GHXAKZKTWSJJHC-CQSZACIVSA-N	-2	3	470.399	4.984	50	0		JJAAHL
COC(=O)C[C@@H](c1cc(F)c(F)c(F)c1)c1c(=O)cc([O-])c2c([O-])cc(-c3ccccc3)oc1-2	ZINC000096118432	569736103	/nfs/dbraw/zinc/73/61/03/569736103.db2.gz	BPMYYQLYFKYTPG-AWEZNQCLSA-N	-2	3	470.399	4.984	50	0		JJAAHL
COc1ccc([C@H]2CC(c3c(=O)[n-]c(=S)n(C)c3[O-])=Nc3ccccc3S2)c(OC)c1	ZINC000101494744	569800167	/nfs/dbraw/zinc/80/01/67/569800167.db2.gz	ZZJZFUKPIXOZBU-GOSISDBHSA-N	-2	3	455.561	4.524	50	0		JJAAHL
Cc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(C)c(Cl)c3)cc2)cc1	ZINC000001147393	194048656	/nfs/dbraw/zinc/04/86/56/194048656.db2.gz	IZFNVXFAWJRIIJ-UHFFFAOYSA-N	-2	3	450.969	4.558	50	0		JJAAHL
O=S(=O)([N-]c1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1	ZINC000001138349	194043400	/nfs/dbraw/zinc/04/34/00/194043400.db2.gz	HZTGRURJXOIPDU-UHFFFAOYSA-N	-2	3	457.360	4.595	50	0		JJAAHL
CCOc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)ccc1OC(=O)c1ccc(Cl)cc1	ZINC000009925873	195024149	/nfs/dbraw/zinc/02/41/49/195024149.db2.gz	CKIVYDUNEOQWEL-UHFFFAOYSA-N	-2	3	482.924	4.612	50	0		JJAAHL
COc1ccccc1[N-]S(=O)(=O)c1cc([N-]S(=O)(=O)c2ccc(C)cc2C)ccc1Cl	ZINC000012630715	195062962	/nfs/dbraw/zinc/06/29/62/195062962.db2.gz	LDGYAKMFRVRLMH-UHFFFAOYSA-N	-2	3	480.995	4.567	50	0		JJAAHL
CN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)CCCC3)cc1C(=O)[O-]	ZINC000033253462	523354037	/nfs/dbraw/zinc/35/40/37/523354037.db2.gz	TYDYZQLVHATHSJ-UHFFFAOYSA-N	-2	3	450.560	4.701	50	0		JJAAHL
Cc1ccc(C)c(N2CCN(c3ccc([N-]S(=O)(=O)c4cc(F)ccc4C)cc3C(=O)[O-])CC2)c1	ZINC000033253014	524128111	/nfs/dbraw/zinc/12/81/11/524128111.db2.gz	KORXZIYEIVMYRW-UHFFFAOYSA-N	-2	3	497.592	4.577	50	0		JJAAHL
Cc1cccc(N2CCN(c3ccc([N-]S(=O)(=O)c4cc(F)ccc4C)cc3C(=O)[O-])CC2)c1C	ZINC000033253004	524560151	/nfs/dbraw/zinc/56/01/51/524560151.db2.gz	BBLXANABJXBSBU-UHFFFAOYSA-N	-2	3	497.592	4.577	50	0		JJAAHL
COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(NC(=O)COc2cc(C)ccc2C(C)C)c1	ZINC000012525793	524645275	/nfs/dbraw/zinc/64/52/75/524645275.db2.gz	OTVXITZRWQAANT-UHFFFAOYSA-N	-2	3	484.574	4.651	50	0		JJAAHL
COc1ccc(S(=O)(=O)[N-]c2ccc(N(CC(C)C)CC(C)C)c(C(=O)[O-])c2)cc1Cl	ZINC000033253585	525083580	/nfs/dbraw/zinc/08/35/80/525083580.db2.gz	XHNFHFHKHMHREF-UHFFFAOYSA-N	-2	3	469.003	4.966	50	0		JJAAHL
Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(c4cccc(C)c4)[C@H](C)C3)c(C(=O)[O-])c2)cc1	ZINC000033253538	525605179	/nfs/dbraw/zinc/60/51/79/525605179.db2.gz	VHOUPTMMDUUIAW-HXUWFJFHSA-N	-2	3	479.602	4.518	50	0		JJAAHL
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2)cc1Cl	ZINC000002870528	554395312	/nfs/dbraw/zinc/39/53/12/554395312.db2.gz	ROTPCXXEYPSYKQ-UHFFFAOYSA-N	-2	3	487.386	4.604	50	0		JJAAHL
CSc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3C)cc2)cc1	ZINC000002882267	554404586	/nfs/dbraw/zinc/40/45/86/554404586.db2.gz	UPFNSHUHZIDBQJ-UHFFFAOYSA-N	-2	3	483.036	4.972	50	0		JJAAHL
CCOc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)ccc1OC(=O)c1cccc(Cl)c1	ZINC000008395920	554570586	/nfs/dbraw/zinc/57/05/86/554570586.db2.gz	CVBNAVJNPWPHQC-UHFFFAOYSA-N	-2	3	482.924	4.612	50	0		JJAAHL
CC(C)(C)c1ccc(S(=O)(=O)[N-]c2ccccc2[N-]S(=O)(=O)c2ccc(F)cc2)cc1	ZINC000013138100	555334719	/nfs/dbraw/zinc/33/47/19/555334719.db2.gz	VTPQDFOSNJEYHT-UHFFFAOYSA-N	-2	3	462.568	4.725	50	0		JJAAHL
Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1ccc(OC(=O)c2ccc(Cl)c(Cl)c2)cc1	ZINC000020103508	555635559	/nfs/dbraw/zinc/63/55/59/555635559.db2.gz	AXGWZQGJHFIRPK-UHFFFAOYSA-N	-2	3	473.316	4.867	50	0		JJAAHL
O=S(=O)([N-]c1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2Cl)cc1)c1cccs1	ZINC000032110010	556420452	/nfs/dbraw/zinc/42/04/52/556420452.db2.gz	LTXNMENQDYADBQ-UHFFFAOYSA-N	-2	3	463.389	4.657	50	0		JJAAHL
COC(=O)C[C@@H](c1cc(OC)cc(OC)c1)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21	ZINC000096115723	569734649	/nfs/dbraw/zinc/73/46/49/569734649.db2.gz	IXFWTFHYDYHNBI-NRFANRHFSA-N	-2	3	476.481	4.583	50	0	biogenic	JJAAHL
COC(=O)C[C@H](c1cccc(OC)c1OC)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21	ZINC000096116008	569735133	/nfs/dbraw/zinc/73/51/33/569735133.db2.gz	RHDYZGYXXNPEEH-QGZVFWFLSA-N	-2	3	476.481	4.583	50	0	biogenic	JJAAHL
COC(=O)C[C@H](c1cc(F)c(F)c(F)c1)c1c(=O)cc([O-])c2c([O-])cc(-c3ccccc3)oc1-2	ZINC000096118433	569736175	/nfs/dbraw/zinc/73/61/75/569736175.db2.gz	BPMYYQLYFKYTPG-CQSZACIVSA-N	-2	3	470.399	4.984	50	0		JJAAHL
COc1ccc(C2=C([O-])C(=C([O-])c3ccccc3)N(c3cc(C(C)(C)C)on3)C2=O)cc1OC	ZINC000135715310	569864494	/nfs/dbraw/zinc/86/44/94/569864494.db2.gz	DQLOWADCFXHWDU-JOCHJYFZSA-N	-2	3	462.502	4.557	50	0		JJAAHL
O=S(=O)([N-]c1ccc(S(=O)(=O)[N-]c2cc(Cl)cc(Cl)c2)cc1)c1ccc(F)cc1	ZINC000001138503	194043379	/nfs/dbraw/zinc/04/33/79/194043379.db2.gz	FIAOXDRLPWABFD-UHFFFAOYSA-N	-2	3	475.350	4.734	50	0		JJAAHL
O=C([O-])c1ccc(Oc2ccc(C(=O)c3ccc4c(c3)C(=O)N(c3ccc([O-])cc3)C4=O)cc2)cc1	ZINC000001144270	194046481	/nfs/dbraw/zinc/04/64/81/194046481.db2.gz	KVURPOXQFMSCED-UHFFFAOYSA-N	-2	3	479.444	4.914	50	0		JJAAHL
Cc1ccc(C)c([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(Br)cc3)cc2)c1	ZINC000001166638	194057982	/nfs/dbraw/zinc/05/79/82/194057982.db2.gz	ZDHYVBMUVFDIPR-UHFFFAOYSA-N	-2	3	495.420	4.668	50	0		JJAAHL
COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(NC(=O)c2csc(-c3ccccc3)n2)c1	ZINC000012630237	195062385	/nfs/dbraw/zinc/06/23/85/195062385.db2.gz	BHUVAAUNCVTTCL-UHFFFAOYSA-N	-2	3	481.555	4.577	50	0		JJAAHL
CC(C)c1ccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)NC4CCCCC4)c(=O)c3c2)cc1	ZINC000008595214	519837804	/nfs/dbraw/zinc/83/78/04/519837804.db2.gz	IXVKOQDTRKXQNX-UHFFFAOYSA-N	-2	3	467.591	4.515	50	0	aggregator	JJAAHL
CC(C)c1ccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)NC4CCCCC4)c([O-])c3c2)cc1	ZINC000008595214	519837805	/nfs/dbraw/zinc/83/78/05/519837805.db2.gz	IXVKOQDTRKXQNX-UHFFFAOYSA-N	-2	3	467.591	4.515	50	0	aggregator	JJAAHL
Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(N3CCN(c4ccccc4F)CC3)c(C(=O)[O-])c2)c(C)c1	ZINC000033253123	524325440	/nfs/dbraw/zinc/32/54/40/524325440.db2.gz	VKHJIQVNRKAZEX-UHFFFAOYSA-N	-2	3	497.592	4.577	50	0		JJAAHL
COc1ccc(S(=O)(=O)[N-]c2ccc(N3CCC(Cc4ccccc4)CC3)c(C(=O)[O-])c2)cc1	ZINC000033253338	525083990	/nfs/dbraw/zinc/08/39/90/525083990.db2.gz	RKKFBFHAFMGGBJ-UHFFFAOYSA-N	-2	3	480.586	4.653	50	0		JJAAHL
O=C([O-])c1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccccc3)c(Cl)cc2Cl)c1	ZINC000000826733	553788272	/nfs/dbraw/zinc/78/82/72/553788272.db2.gz	IOYPUZDPHAZZJV-UHFFFAOYSA-N	-2	3	465.314	4.745	50	0		JJAAHL
CCOc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccc4ccccc43)cc2)cc1	ZINC000000982595	553891781	/nfs/dbraw/zinc/89/17/81/553891781.db2.gz	NXFLPJPREUWQNA-UHFFFAOYSA-N	-2	3	482.583	4.840	50	0		JJAAHL
O=S(=O)([N-]c1ccc(S(=O)(=O)[N-]c2cc(Cl)cc(Cl)c2)cc1)c1ccccc1	ZINC000001112379	553909419	/nfs/dbraw/zinc/90/94/19/553909419.db2.gz	BHDAKYQSIKNNTP-UHFFFAOYSA-N	-2	3	457.360	4.595	50	0		JJAAHL
Cc1cccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc4ccccc4c3)cc2)c1	ZINC000002864346	554390598	/nfs/dbraw/zinc/39/05/98/554390598.db2.gz	CTFYTCZXADCHEW-UHFFFAOYSA-N	-2	3	452.557	4.750	50	0		JJAAHL
CCOc1ccc(S(=O)(=O)[N-]c2cc(S(=O)(=O)[N-]c3ccc(C)cc3C)ccc2C)cc1	ZINC000009403045	555161033	/nfs/dbraw/zinc/16/10/33/555161033.db2.gz	WPYHGCUIHRUMQK-UHFFFAOYSA-N	-2	3	474.604	4.612	50	0		JJAAHL
COc1ccccc1[N-]S(=O)(=O)c1cccc([N-]S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1	ZINC000013138991	555336107	/nfs/dbraw/zinc/33/61/07/555336107.db2.gz	RAOVWYLQWBXOKM-UHFFFAOYSA-N	-2	3	474.604	4.594	50	0		JJAAHL
Cc1ccc([N-]S(=O)(=O)c2ccc(C)c([N-]S(=O)(=O)c3ccc(C)c(C)c3)c2)c(C)c1	ZINC000009662112	555367256	/nfs/dbraw/zinc/36/72/56/555367256.db2.gz	URCOEUPKMRZJKK-UHFFFAOYSA-N	-2	3	458.605	4.830	50	0		JJAAHL
Cc1cc(C)cc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)NCCC4=CCCCC4)c(=O)c3c2)c1	ZINC000009680150	555407744	/nfs/dbraw/zinc/40/77/44/555407744.db2.gz	QHYMDYSWFUGPFJ-UHFFFAOYSA-N	-2	3	479.602	4.566	50	0		JJAAHL
Cc1cc(C)cc([N-]S(=O)(=O)c2ccc3ncc(C(=O)NCCC4=CCCCC4)c([O-])c3c2)c1	ZINC000009680150	555407746	/nfs/dbraw/zinc/40/77/46/555407746.db2.gz	QHYMDYSWFUGPFJ-UHFFFAOYSA-N	-2	3	479.602	4.566	50	0		JJAAHL
COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(NC(=O)Cc2ccc(Cl)cc2Cl)c1	ZINC000009746074	555477966	/nfs/dbraw/zinc/47/79/66/555477966.db2.gz	BDZCOBUJZLUXMM-UHFFFAOYSA-N	-2	3	481.357	4.690	50	0		JJAAHL
Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1ccc(OC(=O)c2ccc(C(C)(C)C)cc2)cc1	ZINC000019930617	555547770	/nfs/dbraw/zinc/54/77/70/555547770.db2.gz	KWZMADDVHYOXRA-UHFFFAOYSA-N	-2	3	460.534	4.858	50	0		JJAAHL
O=C([O-])c1ccccc1[C@@H]1[C@@H]2C(=O)N(c3cccc4ccccc43)C([O-])=C2ON1c1ccccc1	ZINC000013786998	555619339	/nfs/dbraw/zinc/61/93/39/555619339.db2.gz	CYGRNZCJXKWIRB-ISJGIBHGSA-N	-2	3	464.477	4.589	50	0		JJAAHL
COc1ccc([C@@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(C(=O)[O-])cc2)cc1	ZINC000015768788	555987375	/nfs/dbraw/zinc/98/73/75/555987375.db2.gz	DZNMONHQFQZZQO-OAQYLSRUSA-N	-2	3	463.873	4.830	50	0		JJAAHL
COc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)ccc1OCc1ccc(Br)cc1	ZINC000019692065	556360570	/nfs/dbraw/zinc/36/05/70/556360570.db2.gz	SLNIBZFQACGIKM-UHFFFAOYSA-N	-2	3	499.365	4.691	50	0		JJAAHL
Cc1cccc(N2CCN(c3ccc([N-]S(=O)(=O)c4ccc(C)cc4C)cc3C(=O)[O-])C[C@H]2C)c1	ZINC000032962120	569602927	/nfs/dbraw/zinc/60/29/27/569602927.db2.gz	VFBLUSBQURQYLS-OAQYLSRUSA-N	-2	3	493.629	4.826	50	0		JJAAHL
COC(=O)C[C@@H](c1cc(F)c(F)c(F)c1)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21	ZINC000096114349	569733509	/nfs/dbraw/zinc/73/35/09/569733509.db2.gz	JPQJZYLGXKPNFX-INIZCTEOSA-N	-2	3	470.399	4.984	50	0	biogenic	JJAAHL
COC(=O)C[C@H](c1cc(F)c(F)c(F)c1)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21	ZINC000096114350	569733542	/nfs/dbraw/zinc/73/35/42/569733542.db2.gz	JPQJZYLGXKPNFX-MRXNPFEDSA-N	-2	3	470.399	4.984	50	0	biogenic	JJAAHL
COC(=O)C[C@H](C1=Cc2ccccc2OC1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21	ZINC000096115794	569734622	/nfs/dbraw/zinc/73/46/22/569734622.db2.gz	GTIJQTVWEWDBJP-LJQANCHMSA-N	-2	3	470.477	4.994	50	0	biogenic	JJAAHL
COC(=O)C[C@@H](c1cc2cccc(C)c2[nH]c1=O)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21	ZINC000096116113	569735029	/nfs/dbraw/zinc/73/50/29/569735029.db2.gz	LUQLLSCJYWMIQN-SFHVURJKSA-N	-2	3	497.503	4.716	50	0	biogenic	JJAAHL
COC(=O)C[C@@H](c1ccc2nccnc2c1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21	ZINC000096116232	569735297	/nfs/dbraw/zinc/73/52/97/569735297.db2.gz	TUDJWSJQRDRQLI-KRWDZBQOSA-N	-2	3	468.465	4.509	50	0	biogenic	JJAAHL
CCOC(=O)[C@@]([N-]c1ccccc1Cl)(c1c(C)[n-]n(-c2ccccc2)c1=O)C(F)(F)F	ZINC000097949687	569746923	/nfs/dbraw/zinc/74/69/23/569746923.db2.gz	NIQAFNSCKJJPDN-XLIONFOSSA-N	-2	3	453.848	4.655	50	0		JJAAHL
CCCCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2C(=O)[O-])cc1	ZINC000102768371	569823475	/nfs/dbraw/zinc/82/34/75/569823475.db2.gz	OPXAHFXFFJHGIH-CCDWMCETSA-N	-2	3	486.524	4.615	50	0		JJAAHL
O=C([O-])[C@H](Cc1ccc([O-])c(Br)c1)NC(=O)OCC1c2ccccc2-c2ccccc21	ZINC000044320456	569838802	/nfs/dbraw/zinc/83/88/02/569838802.db2.gz	KPPHAEIHICCEBD-NRFANRHFSA-N	-2	3	482.330	4.689	50	0		JJAAHL
O=C([O-])c1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(Cl)cc2Cl)cc1	ZINC000230043870	570043939	/nfs/dbraw/zinc/04/39/39/570043939.db2.gz	KJZMNYXRTYALDE-PWRODBHTSA-N	-2	3	483.307	4.743	50	0		JJAAHL
O=C(C[C@H](c1ccco1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21)N1CCCCC1	ZINC000253412915	570098074	/nfs/dbraw/zinc/09/80/74/570098074.db2.gz	SLPZAOOLDLYCBX-GOSISDBHSA-N	-2	3	459.498	4.999	50	0		JJAAHL
O=S(=O)([N-]c1ccc(S(=O)(=O)[N-]c2cc(F)ccc2F)cc1)c1ccc(C(F)(F)F)cc1	ZINC000001044981	194008731	/nfs/dbraw/zinc/00/87/31/194008731.db2.gz	LDEUKBGBLPWVHS-UHFFFAOYSA-N	-2	3	492.447	4.585	50	0		JJAAHL
COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc3ccccc3c2)cc1	ZINC000001049404	194009501	/nfs/dbraw/zinc/00/95/01/194009501.db2.gz	KGLKFODFCRJKFA-UHFFFAOYSA-N	-2	3	482.583	4.758	50	0		JJAAHL
CSc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cc(Cl)ccc3C)cc2)cc1	ZINC000001058915	194011891	/nfs/dbraw/zinc/01/18/91/194011891.db2.gz	SOOGGJUZSBSKTO-UHFFFAOYSA-N	-2	3	483.036	4.972	50	0		JJAAHL
Cc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3c(C)cc(C)cc3C)cc2)c(C)c1	ZINC000001145552	194047332	/nfs/dbraw/zinc/04/73/32/194047332.db2.gz	UXVZCXLZCSLLRN-UHFFFAOYSA-N	-2	3	458.605	4.830	50	0		JJAAHL
Cc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cc(Cl)ccc3C)cc2)cc1	ZINC000001152554	194051253	/nfs/dbraw/zinc/05/12/53/194051253.db2.gz	HGUVQNNWVPFEDW-UHFFFAOYSA-N	-2	3	450.969	4.558	50	0		JJAAHL
CCCn1nc(C)cc1CN(C)c1ccc([N-]S(=O)(=O)c2c(C)cc(C)cc2C)cc1C(=O)[O-]	ZINC000033253800	521669614	/nfs/dbraw/zinc/66/96/14/521669614.db2.gz	QRKGKEOOPYTKRN-UHFFFAOYSA-N	-2	3	484.622	4.662	50	0		JJAAHL
O=C([O-])c1ccc(-n2c(=O)c3ccccc3nc2/C=C\c2cc(Br)ccc2[O-])cc1	ZINC000033148347	526359605	/nfs/dbraw/zinc/35/96/05/526359605.db2.gz	TUJPYNUVRDGQQM-GHXNOFRVSA-N	-2	3	463.287	4.722	50	0		JJAAHL
COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(NC(=O)Cc2c(Cl)cccc2Cl)c1	ZINC000009467939	555246230	/nfs/dbraw/zinc/24/62/30/555246230.db2.gz	NVNAGTREENCNHK-UHFFFAOYSA-N	-2	3	481.357	4.690	50	0		JJAAHL
O=C([O-])c1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(Cl)cc2Cl)cc1	ZINC000013807013	555623829	/nfs/dbraw/zinc/62/38/29/555623829.db2.gz	KJZMNYXRTYALDE-QHAWAJNXSA-N	-2	3	483.307	4.743	50	0		JJAAHL
COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(NC(=O)c2cccc3c(C)c(C)[nH]c32)c1	ZINC000012521111	555992317	/nfs/dbraw/zinc/99/23/17/555992317.db2.gz	ZNDXHNFTCSPKKF-UHFFFAOYSA-N	-2	3	465.531	4.552	50	0		JJAAHL
O=C(Nc1cc(S(=O)(=O)[N-]c2cccc(Cl)c2)ccc1[O-])c1ccc(F)cc1Cl	ZINC000022993283	555996051	/nfs/dbraw/zinc/99/60/51/555996051.db2.gz	CHPSJOKBOIVEMP-UHFFFAOYSA-N	-2	3	455.294	4.891	50	0		JJAAHL
Cc1ccc(NC(=O)c2cccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)c2)c([O-])c1	ZINC000008725701	569600339	/nfs/dbraw/zinc/60/03/39/569600339.db2.gz	PYRDHTAVZVCZOW-UHFFFAOYSA-N	-2	3	450.438	4.773	50	0		JJAAHL
Cc1cccc(N2CCN(c3ccc([N-]S(=O)(=O)c4cc(C)ccc4C)cc3C(=O)[O-])C[C@H]2C)c1	ZINC000032962116	569602807	/nfs/dbraw/zinc/60/28/07/569602807.db2.gz	ASIAKNXFXXIPEJ-OAQYLSRUSA-N	-2	3	493.629	4.826	50	0		JJAAHL
Cc1cccc(N2CCN(c3ccc([N-]S(=O)(=O)c4cc(C)c(C)cc4C)c(C(=O)[O-])c3)CC2)c1	ZINC000033007069	569615155	/nfs/dbraw/zinc/61/51/55/569615155.db2.gz	BYQFWGICIALLOD-UHFFFAOYSA-N	-2	3	493.629	4.746	50	0		JJAAHL
CCCc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(c4cccc(C)c4)CC3)cc2C(=O)[O-])cc1	ZINC000033007099	569615232	/nfs/dbraw/zinc/61/52/32/569615232.db2.gz	GGLVHHCZHWHDRW-UHFFFAOYSA-N	-2	3	493.629	4.773	50	0		JJAAHL
COc1ccc(S(=O)(=O)[N-]c2ccc(N3CCC(Cc4ccccc4)CC3)cc2C(=O)[O-])cc1	ZINC000033007148	569615437	/nfs/dbraw/zinc/61/54/37/569615437.db2.gz	FFZNMDKCMDBHKY-UHFFFAOYSA-N	-2	3	480.586	4.653	50	0		JJAAHL
CCc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(c4cccc(C)c4)[C@H](C)C3)c(C(=O)[O-])c2)cc1	ZINC000035239920	569678581	/nfs/dbraw/zinc/67/85/81/569678581.db2.gz	LXQNPSSEJFFBGB-HXUWFJFHSA-N	-2	3	493.629	4.772	50	0		JJAAHL
COC(=O)C[C@H](c1ccc2nccnc2c1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21	ZINC000096116233	569735304	/nfs/dbraw/zinc/73/53/04/569735304.db2.gz	TUDJWSJQRDRQLI-QGZVFWFLSA-N	-2	3	468.465	4.509	50	0	biogenic	JJAAHL
Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1ccc(OCc2ccccc2)c(Br)c1	ZINC000049947051	569850325	/nfs/dbraw/zinc/85/03/25/569850325.db2.gz	JTVLGRXBKDNJBE-UHFFFAOYSA-N	-2	3	469.339	4.683	50	0		JJAAHL
COc1ccc(-c2coc3c(c([O-])cc4c3[C@@H](c3ccc([O-])c(Cl)c3)CC(=O)O4)c2=O)cc1OC	ZINC000263585760	570171335	/nfs/dbraw/zinc/17/13/35/570171335.db2.gz	MDQAVLNSRPXICA-CQSZACIVSA-N	-2	3	494.883	4.983	50	0		JJAAHL
COc1ccc(-c2coc3c4c(cc(=O)c-3c2[O-])OC(=O)C[C@@H]4c2ccc([O-])c(Cl)c2)cc1OC	ZINC000263585760	570171336	/nfs/dbraw/zinc/17/13/36/570171336.db2.gz	MDQAVLNSRPXICA-CQSZACIVSA-N	-2	3	494.883	4.983	50	0		JJAAHL
Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(Br)cc2)cc1	ZINC000001145647	194047520	/nfs/dbraw/zinc/04/75/20/194047520.db2.gz	GJQGZYOAVGACSK-UHFFFAOYSA-N	-2	3	495.420	4.668	50	0		JJAAHL
COc1cc(/C=C/C(=O)[O-])cc(S(=O)(=O)[N-]c2cc(Cl)c(Cl)cc2Cl)c1OC	ZINC000003442241	194325577	/nfs/dbraw/zinc/32/55/77/194325577.db2.gz	WSRJEDQQANBOEY-ONEGZZNKSA-N	-2	3	466.726	4.563	50	0		JJAAHL
CCN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2ccc(OC)c(Cl)c2)cc1C(=O)[O-]	ZINC000033253323	521376715	/nfs/dbraw/zinc/37/67/15/521376715.db2.gz	WMKJGKHCOMYKOR-UHFFFAOYSA-N	-2	3	474.966	4.874	50	0		JJAAHL
CCCn1nc(C)cc1CN(C)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)CCCC3)cc1C(=O)[O-]	ZINC000033253807	521669251	/nfs/dbraw/zinc/66/92/51/521669251.db2.gz	VSUODGLLRDUXIL-UHFFFAOYSA-N	-2	3	496.633	4.616	50	0		JJAAHL
O=C([O-])c1cc([N-]S(=O)(=O)c2cccc(F)c2)ccc1N1CCC(Cc2ccccc2)CC1	ZINC000033253342	526354695	/nfs/dbraw/zinc/35/46/95/526354695.db2.gz	VDHMMRHSPYJWFT-UHFFFAOYSA-N	-2	3	468.550	4.784	50	0		JJAAHL
O=S(=O)([N-]c1cccc(S(=O)(=O)[N-]c2ccc(SC(F)F)cc2)c1)c1ccccc1	ZINC000009130234	554929248	/nfs/dbraw/zinc/92/92/48/554929248.db2.gz	CHWZTDIGIRHJFJ-UHFFFAOYSA-N	-2	3	470.544	4.603	50	0		JJAAHL
Cc1cccc([N-]S(=O)(=O)c2ccc(C)c([N-]S(=O)(=O)c3ccccc3Cl)c2)c1	ZINC000009645115	555357768	/nfs/dbraw/zinc/35/77/68/555357768.db2.gz	OECCOGSZOONPLF-UHFFFAOYSA-N	-2	3	450.969	4.558	50	0		JJAAHL
COC(=O)c1ccc([C@@H]2c3c([n-]nc3-c3ccc(C)cc3)C(=O)N2c2ccc(C(=O)[O-])cc2)cc1	ZINC000009679120	555404278	/nfs/dbraw/zinc/40/42/78/555404278.db2.gz	CALYJMXHYSTCDZ-XMMPIXPASA-N	-2	3	467.481	4.620	50	0		JJAAHL
COC(=O)c1ccc([C@@H]2c3c(n[n-]c3-c3ccc(C)cc3)C(=O)N2c2ccc(C(=O)[O-])cc2)cc1	ZINC000009679120	555404279	/nfs/dbraw/zinc/40/42/79/555404279.db2.gz	CALYJMXHYSTCDZ-XMMPIXPASA-N	-2	3	467.481	4.620	50	0		JJAAHL
CCc1ccc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)NCCC4=CCCCC4)c(=O)c3c2)cc1	ZINC000009680082	555407252	/nfs/dbraw/zinc/40/72/52/555407252.db2.gz	OPLVEJNBRSFQTE-UHFFFAOYSA-N	-2	3	479.602	4.512	50	0		JJAAHL
CCc1ccc([N-]S(=O)(=O)c2ccc3ncc(C(=O)NCCC4=CCCCC4)c([O-])c3c2)cc1	ZINC000009680082	555407256	/nfs/dbraw/zinc/40/72/56/555407256.db2.gz	OPLVEJNBRSFQTE-UHFFFAOYSA-N	-2	3	479.602	4.512	50	0		JJAAHL
Cc1ccc(C)c(S(=O)(=O)[N-]c2cccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)c2)c1	ZINC000013041442	556246851	/nfs/dbraw/zinc/24/68/51/556246851.db2.gz	MUVSCIGIFYDYLU-UHFFFAOYSA-N	-2	3	484.521	4.924	50	0		JJAAHL
Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(c4cccc(C)c4C)CC3)cc2C(=O)[O-])cc1C	ZINC000033006995	569615012	/nfs/dbraw/zinc/61/50/12/569615012.db2.gz	OPTWWXCMWXIXJW-UHFFFAOYSA-N	-2	3	493.629	4.746	50	0		JJAAHL
COC(=O)C[C@H](c1cc2cc(C)ccc2[nH]c1=O)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21	ZINC000096221583	569739157	/nfs/dbraw/zinc/73/91/57/569739157.db2.gz	XKJUFEIBFNNELP-HXUWFJFHSA-N	-2	3	497.503	4.716	50	0	biogenic	JJAAHL
COc1cc([C@H]2CC(c3c(=O)[n-]c(=S)n(C)c3[O-])=Nc3ccccc3S2)cc(OC)c1OC	ZINC000101495663	569800771	/nfs/dbraw/zinc/80/07/71/569800771.db2.gz	QIXZGPJFQBESRB-GOSISDBHSA-N	-2	3	485.587	4.532	50	0		JJAAHL
O=C(C[C@@H](c1cccnc1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21)N1CCCCC1	ZINC000253408254	570097405	/nfs/dbraw/zinc/09/74/05/570097405.db2.gz	KOCVIUIJJJYIAH-FQEVSTJZSA-N	-2	3	470.525	4.801	50	0		JJAAHL
CSc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2)cc1	ZINC000001067103	194014927	/nfs/dbraw/zinc/01/49/27/194014927.db2.gz	JBEWTJMSPQEOJQ-UHFFFAOYSA-N	-2	3	469.009	4.664	50	0		JJAAHL
O=S(=O)([N-]c1cccc([N-]S(=O)(=O)c2ccc(Cl)cc2)c1)c1ccc(Cl)cc1	ZINC000001117171	194030463	/nfs/dbraw/zinc/03/04/63/194030463.db2.gz	ZHNBKVNGLIQVFB-UHFFFAOYSA-N	-2	3	457.360	4.595	50	0		JJAAHL
COc1ccc([N-]S(=O)(=O)c2cc([N-]S(=O)(=O)c3c(C)c(C)cc(C)c3C)ccc2C)cc1	ZINC000012648685	195075008	/nfs/dbraw/zinc/07/50/08/195075008.db2.gz	XSTSQNUOOGTTDM-UHFFFAOYSA-N	-2	3	488.631	4.839	50	0		JJAAHL
Cc1ccc(S(=O)(=O)[N-]c2cccc([N-]S(=O)(=O)c3ccccc3C(F)(F)F)c2)cc1C	ZINC000012740209	195100798	/nfs/dbraw/zinc/10/07/98/195100798.db2.gz	SKFFGQOODCXCPX-UHFFFAOYSA-N	-2	3	484.521	4.924	50	0		JJAAHL
Cc1cccc(N2CCN(c3ccc([N-]S(=O)(=O)c4cccc(C)c4)cc3C(=O)[O-])C[C@@H]2C)c1	ZINC000033253547	524561137	/nfs/dbraw/zinc/56/11/37/524561137.db2.gz	KFQUVHSGRHFVEI-FQEVSTJZSA-N	-2	3	479.602	4.518	50	0		JJAAHL
Cc1ccccc1C1=CCN(c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2C(=O)[O-])CC1	ZINC000033253702	525085705	/nfs/dbraw/zinc/08/57/05/525085705.db2.gz	BXDOBDKXJWPCGV-UHFFFAOYSA-N	-2	3	466.534	4.927	50	0		JJAAHL
Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(c4cccc(C)c4)[C@@H](C)C3)c(C(=O)[O-])c2)cc1	ZINC000033253539	525605639	/nfs/dbraw/zinc/60/56/39/525605639.db2.gz	VHOUPTMMDUUIAW-FQEVSTJZSA-N	-2	3	479.602	4.518	50	0		JJAAHL
O=C([O-])c1cc([N-]S(=O)(=O)c2ccc(F)c(F)c2)ccc1N1CCC(Cc2ccccc2)CC1	ZINC000033253348	526353129	/nfs/dbraw/zinc/35/31/29/526353129.db2.gz	QFJHDUIXNXICAY-UHFFFAOYSA-N	-2	3	486.540	4.923	50	0		JJAAHL
Cc1ccc(O[C@@H](C)C(=O)Nc2cc(S(=O)(=O)[N-]c3ccc(Cl)cc3)ccc2[O-])cc1	ZINC000009120254	554912772	/nfs/dbraw/zinc/91/27/72/554912772.db2.gz	YOIKWTIQZVIBMT-HNNXBMFYSA-N	-2	3	460.939	4.561	50	0		JJAAHL
CCn1c(SCC(=O)Nc2cc(Cl)ccc2[O-])nnc1-c1cc(Br)ccc1[O-]	ZINC000013941997	555652943	/nfs/dbraw/zinc/65/29/43/555652943.db2.gz	VJQVPGMFQWRBDD-UHFFFAOYSA-N	-2	3	483.775	4.523	50	0		JJAAHL
O=c1oc2ccccc2c([O-])c1C(c1cc(Cl)ccc1[O-])c1c([O-])c2ccccc2oc1=O	ZINC000016156518	556127220	/nfs/dbraw/zinc/12/72/20/556127220.db2.gz	POMQVVJSFUUEGP-UHFFFAOYSA-N	-3	3	462.841	4.850	50	0		JJAAHL
O=C(Cc1ccc(Cl)cc1)Nc1cc(S(=O)(=O)[N-]c2cccc(Cl)c2)ccc1[O-]	ZINC000025599066	556227104	/nfs/dbraw/zinc/22/71/04/556227104.db2.gz	NJVSLWQRXMGFNU-UHFFFAOYSA-N	-2	3	451.331	4.681	50	0		JJAAHL
Cc1cc(C)c(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCN(c3ccccc3F)CC2)c(C)c1	ZINC000032961944	569602555	/nfs/dbraw/zinc/60/25/55/569602555.db2.gz	KMHMXOMHKYMFOY-UHFFFAOYSA-N	-2	3	497.592	4.577	50	0		JJAAHL
Cc1cccc(N2CCN(c3ccc([N-]S(=O)(=O)c4ccc(C)cc4C)cc3C(=O)[O-])C[C@@H]2C)c1	ZINC000032962121	569602870	/nfs/dbraw/zinc/60/28/70/569602870.db2.gz	VFBLUSBQURQYLS-NRFANRHFSA-N	-2	3	493.629	4.826	50	0		JJAAHL
CN1CCN(C(=O)C[C@@H](c2c([O-])cc([O-])c3c(=O)cc(-c4ccccc4)oc32)C2CCCCC2)CC1	ZINC000096113729	569732869	/nfs/dbraw/zinc/73/28/69/569732869.db2.gz	CNXCSNQHIWITFF-OAQYLSRUSA-N	-2	3	490.600	4.699	50	0	biogenic	JJAAHL
COC(=O)C[C@@H](c1coc2ccccc2c1=O)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21	ZINC000096114784	569733824	/nfs/dbraw/zinc/73/38/24/569733824.db2.gz	RTUKPBVDKUGVKY-KRWDZBQOSA-N	-2	3	484.460	4.673	50	0	biogenic	JJAAHL
COC(=O)C[C@H](c1ccc(OC)c(OC)c1)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21	ZINC000096115628	569734695	/nfs/dbraw/zinc/73/46/95/569734695.db2.gz	MWZSCIJYLGVTLF-LJQANCHMSA-N	-2	3	476.481	4.583	50	0	biogenic	JJAAHL
COC(=O)C[C@@H](C1=Cc2ccccc2OC1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21	ZINC000096115795	569734754	/nfs/dbraw/zinc/73/47/54/569734754.db2.gz	GTIJQTVWEWDBJP-IBGZPJMESA-N	-2	3	470.477	4.994	50	0	biogenic	JJAAHL
O=C(Nc1ccc(-c2ccc(Cl)c(Cl)c2)cc1)C1=C([O-])c2ccccc2S(=O)(=O)[N-]1	ZINC000101331153	569793406	/nfs/dbraw/zinc/79/34/06/569793406.db2.gz	VGACSWBJQLLJFB-UHFFFAOYSA-N	-2	3	461.326	4.818	50	0	in-vitro	JJAAHL
COc1ccc(OC)c([C@H]2CC(c3c(=O)[n-]c(=S)n(C)c3[O-])=Nc3ccccc3S2)c1	ZINC000101495603	569800564	/nfs/dbraw/zinc/80/05/64/569800564.db2.gz	KLGZDGODXLWTOY-GOSISDBHSA-N	-2	3	455.561	4.524	50	0		JJAAHL
COc1cc([C@@H]2CC(c3c(=O)[n-]c(=S)n(C)c3[O-])=Nc3ccccc3S2)cc(OC)c1OC	ZINC000101495660	569800572	/nfs/dbraw/zinc/80/05/72/569800572.db2.gz	QIXZGPJFQBESRB-SFHVURJKSA-N	-2	3	485.587	4.532	50	0		JJAAHL
COc1ccc([C@H]2CC(c3c(=O)[n-]c(=S)n(C)c3[O-])=Nc3ccccc3S2)cc1OC	ZINC000101495525	569800755	/nfs/dbraw/zinc/80/07/55/569800755.db2.gz	PUPXBROTWRPGTD-GOSISDBHSA-N	-2	3	455.561	4.524	50	0		JJAAHL
O=C([O-])CCc1ccc(S(=O)(=O)[N-]c2ccc3nc(-c4ccccc4Cl)[nH]c3c2)cc1	ZINC000040156325	569821184	/nfs/dbraw/zinc/82/11/84/569821184.db2.gz	SSAIVQHQUZDFMJ-UHFFFAOYSA-N	-2	3	455.923	4.701	50	0		JJAAHL
COc1ccc(C2=C([O-])C(=C([O-])c3ccccc3)N(c3cc(C(C)(C)C)on3)C2=O)cc1OC	ZINC000135715352	569864480	/nfs/dbraw/zinc/86/44/80/569864480.db2.gz	DQLOWADCFXHWDU-QFIPXVFZSA-N	-2	3	462.502	4.557	50	0		JJAAHL
O=S(=O)([N-]c1ccc(F)cc1)c1ccc([N-]S(=O)(=O)c2ccc3ccccc3c2)cc1	ZINC000001116536	194030338	/nfs/dbraw/zinc/03/03/38/194030338.db2.gz	NYVUHLQYZLHABS-UHFFFAOYSA-N	-2	3	456.520	4.581	50	0		JJAAHL
O=S(=O)([N-]c1ccc(S(=O)(=O)[N-]c2cccc3ccccc32)cc1)c1ccc(F)cc1	ZINC000001148377	194049103	/nfs/dbraw/zinc/04/91/03/194049103.db2.gz	ZKWISBFLYHPYAR-UHFFFAOYSA-N	-2	3	456.520	4.581	50	0		JJAAHL
COc1ccc([N-]S(=O)(=O)c2ccccc2)cc1[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1	ZINC000012779099	195122994	/nfs/dbraw/zinc/12/29/94/195122994.db2.gz	CLMBXSUYOXXRJN-UHFFFAOYSA-N	-2	3	487.386	4.604	50	0		JJAAHL
CCN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2ccc(Br)cc2)cc1C(=O)[O-]	ZINC000033253313	521376947	/nfs/dbraw/zinc/37/69/47/521376947.db2.gz	JMSJQOFHLFYMPS-UHFFFAOYSA-N	-2	3	489.391	4.975	50	0		JJAAHL
Cc1cc(C)cc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)NCc4ccc(Cl)cc4)c(=O)c3c2)c1	ZINC000006181524	524437898	/nfs/dbraw/zinc/43/78/98/524437898.db2.gz	MQEZKNNQNKBENF-UHFFFAOYSA-N	-2	3	495.988	4.529	50	0		JJAAHL
Cc1cc(C)cc([N-]S(=O)(=O)c2ccc3ncc(C(=O)NCc4ccc(Cl)cc4)c([O-])c3c2)c1	ZINC000006181524	524437907	/nfs/dbraw/zinc/43/79/07/524437907.db2.gz	MQEZKNNQNKBENF-UHFFFAOYSA-N	-2	3	495.988	4.529	50	0		JJAAHL
Cc1ccc([N-]S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1S(=O)(=O)[N-]c1ccccc1F	ZINC000016096519	525298033	/nfs/dbraw/zinc/29/80/33/525298033.db2.gz	YPQMXEMAZDFNPV-UHFFFAOYSA-N	-2	3	488.484	4.755	50	0		JJAAHL
Cc1noc(C)c1CCN(C)c1ccc([N-]S(=O)(=O)c2ccc(CC(C)C)cc2)cc1C(=O)[O-]	ZINC000021883426	526491039	/nfs/dbraw/zinc/49/10/39/526491039.db2.gz	RKZLBXCJMASBGE-UHFFFAOYSA-N	-2	3	485.606	4.668	50	0		JJAAHL
COC(=O)c1c(C)c(C)sc1[N-]c1nc2ccccc2nc1[N-]S(=O)(=O)c1ccccc1	ZINC000002312697	554144038	/nfs/dbraw/zinc/14/40/38/554144038.db2.gz	QIAWINYTQLHVGB-UHFFFAOYSA-N	-2	3	468.560	4.639	50	0		JJAAHL
CSc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(C)c(C)c3)cc2)cc1	ZINC000002875546	554398060	/nfs/dbraw/zinc/39/80/60/554398060.db2.gz	TWKOWPQGBVYABH-UHFFFAOYSA-N	-2	3	462.618	4.627	50	0		JJAAHL
Cc1cccc(S(=O)(=O)[N-]c2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(C)cc3C)c2)c1	ZINC000009662774	555369461	/nfs/dbraw/zinc/36/94/61/555369461.db2.gz	GTPMHGKQUXOOGM-UHFFFAOYSA-N	-2	3	464.996	4.867	50	0		JJAAHL
COC(=O)c1ccc([C@H]2c3c([n-]nc3-c3ccc(C)cc3)C(=O)N2c2ccc(C(=O)[O-])cc2)cc1	ZINC000009679121	555404332	/nfs/dbraw/zinc/40/43/32/555404332.db2.gz	CALYJMXHYSTCDZ-DEOSSOPVSA-N	-2	3	467.481	4.620	50	0		JJAAHL
COC(=O)c1ccc([C@H]2c3c(n[n-]c3-c3ccc(C)cc3)C(=O)N2c2ccc(C(=O)[O-])cc2)cc1	ZINC000009679121	555404336	/nfs/dbraw/zinc/40/43/36/555404336.db2.gz	CALYJMXHYSTCDZ-DEOSSOPVSA-N	-2	3	467.481	4.620	50	0		JJAAHL
Cc1ccccc1-n1c([O-])c([C@H]2OCc3cnc(C)c([O-])c32)c(=O)n(-c2ccccc2C)c1=S	ZINC000013712383	555589740	/nfs/dbraw/zinc/58/97/40/555589740.db2.gz	ACLCUOBKCUOZME-QHCPKHFHSA-N	-2	3	473.554	4.709	50	0		JJAAHL
COc1ccc([C@H]2C(=C([O-])c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(C(=O)[O-])cc2)cc1	ZINC000015768785	555987443	/nfs/dbraw/zinc/98/74/43/555987443.db2.gz	DZNMONHQFQZZQO-NRFANRHFSA-N	-2	3	463.873	4.830	50	0		JJAAHL
COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(NC(=O)Cc2ccc(Cl)c(Cl)c2)c1	ZINC000012536101	556008935	/nfs/dbraw/zinc/00/89/35/556008935.db2.gz	VOVDOBHXBFKTDM-UHFFFAOYSA-N	-2	3	481.357	4.690	50	0		JJAAHL
Cc1ccc(S(=O)(=O)[N-]c2cccc([N-]S(=O)(=O)c3ccccc3Cl)c2)cc1C	ZINC000025048581	556173882	/nfs/dbraw/zinc/17/38/82/556173882.db2.gz	BSRNPRBFVTWQMX-UHFFFAOYSA-N	-2	3	450.969	4.558	50	0		JJAAHL
O=S(=O)([N-]c1cccc(S(=O)(=O)[N-]c2cccc(Cl)c2)c1)c1ccc(Cl)cc1	ZINC000025394662	556213053	/nfs/dbraw/zinc/21/30/53/556213053.db2.gz	OGHCXZYJDMKYSB-UHFFFAOYSA-N	-2	3	457.360	4.595	50	0		JJAAHL
Cc1cccc(S(=O)(=O)[N-]c2ccc(C)c(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)c2)c1	ZINC000013070776	556268368	/nfs/dbraw/zinc/26/83/68/556268368.db2.gz	OZCVDRNCYXYTSA-UHFFFAOYSA-N	-2	3	484.521	4.924	50	0		JJAAHL
O=C(CCc1c[nH]c2ccccc12)Nc1cc(S(=O)(=O)[N-]c2cccc(Cl)c2)ccc1[O-]	ZINC000029697044	556355116	/nfs/dbraw/zinc/35/51/16/556355116.db2.gz	UYEAOVUNSDLUNW-UHFFFAOYSA-N	-2	3	469.950	4.899	50	0		JJAAHL
Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(c4cccc(C)c4C)CC3)c(C(=O)[O-])c2)c(C)c1	ZINC000032961633	556578464	/nfs/dbraw/zinc/57/84/64/556578464.db2.gz	GCUMAWPBTLGRHS-UHFFFAOYSA-N	-2	3	493.629	4.746	50	0		JJAAHL
Cc1ccc(C)c(N2CCN(c3ccc([N-]S(=O)(=O)c4ccc(C)c(C)c4)cc3C(=O)[O-])CC2)c1	ZINC000032961639	556578471	/nfs/dbraw/zinc/57/84/71/556578471.db2.gz	JJMLHUFWDVUFKU-UHFFFAOYSA-N	-2	3	493.629	4.746	50	0		JJAAHL
COc1ccc([C@H]2c3c([n-]nc3-c3ccccc3)C(=O)N2c2ccc(C(=O)[O-])cc2)c(OC)c1	ZINC000008595562	562943877	/nfs/dbraw/zinc/94/38/77/562943877.db2.gz	YMJLVWURSFGNGP-DEOSSOPVSA-N	-2	3	455.470	4.542	50	0		JJAAHL
COc1ccc([C@H]2c3c(n[n-]c3-c3ccccc3)C(=O)N2c2ccc(C(=O)[O-])cc2)c(OC)c1	ZINC000008595562	562943878	/nfs/dbraw/zinc/94/38/78/562943878.db2.gz	YMJLVWURSFGNGP-DEOSSOPVSA-N	-2	3	455.470	4.542	50	0		JJAAHL
Cc1cccc(N2CCN(c3ccc([N-]S(=O)(=O)c4cc(C)ccc4C)cc3C(=O)[O-])C[C@@H]2C)c1	ZINC000032962117	569602908	/nfs/dbraw/zinc/60/29/08/569602908.db2.gz	ASIAKNXFXXIPEJ-NRFANRHFSA-N	-2	3	493.629	4.826	50	0		JJAAHL
CCCc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(c4ccccc4F)CC3)cc2C(=O)[O-])cc1	ZINC000033007095	569615205	/nfs/dbraw/zinc/61/52/05/569615205.db2.gz	FMYYHGGETCPWNB-UHFFFAOYSA-N	-2	3	497.592	4.604	50	0		JJAAHL
COC(=O)C[C@@H](c1coc2ccc(C)cc2c1=O)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21	ZINC000096115176	569734330	/nfs/dbraw/zinc/73/43/30/569734330.db2.gz	YYAQERBHFOKGLQ-IBGZPJMESA-N	-2	3	498.487	4.981	50	0	biogenic	JJAAHL
O=C(C[C@@H](c1ccco1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21)N1CCCCC1	ZINC000253412916	570098116	/nfs/dbraw/zinc/09/81/16/570098116.db2.gz	SLPZAOOLDLYCBX-SFHVURJKSA-N	-2	3	459.498	4.999	50	0		JJAAHL
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cc(Cl)ccc3C)cc2)cc1C	ZINC000001145994	194047789	/nfs/dbraw/zinc/04/77/89/194047789.db2.gz	IWIWBNVWUXVHDL-UHFFFAOYSA-N	-2	3	480.995	4.567	50	0		JJAAHL
Cc1ccc(S(=O)(=O)[N-]c2cccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)c2)c(C)c1	ZINC000012652663	195076684	/nfs/dbraw/zinc/07/66/84/195076684.db2.gz	LFKFBRRVOBTSAE-UHFFFAOYSA-N	-2	3	450.969	4.558	50	0		JJAAHL
CCOc1ccc(S(=O)(=O)[N-]c2ccc(N(CC)Cc3ccccc3)c(C(=O)[O-])c2)cc1	ZINC000033253328	521209607	/nfs/dbraw/zinc/20/96/07/521209607.db2.gz	KMJZJZPRFKHUOL-UHFFFAOYSA-N	-2	3	454.548	4.611	50	0		JJAAHL
Cc1cc(C)cc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2)c1	ZINC000000674186	553747501	/nfs/dbraw/zinc/74/75/01/553747501.db2.gz	OAXZODKVWYZLHX-UHFFFAOYSA-N	-2	3	450.969	4.558	50	0		JJAAHL
COC(=O)c1c2c(sc1[N-]c1nc3ccccc3nc1[N-]S(=O)(=O)c1ccccc1)CCCC2	ZINC000002372577	554171573	/nfs/dbraw/zinc/17/15/73/554171573.db2.gz	PEBCLDNWUUCGIB-UHFFFAOYSA-N	-2	3	494.598	4.901	50	0		JJAAHL
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)cc1C(C)C	ZINC000009094981	554892638	/nfs/dbraw/zinc/89/26/38/554892638.db2.gz	KDJIZQZYTMAMRA-UHFFFAOYSA-N	-2	3	478.567	4.559	50	0		JJAAHL
CCOc1ccc([N-]S(=O)(=O)c2cc(NC(=O)CC3(CC(=O)[O-])CCCC3)ccc2C)cc1	ZINC000009635318	555342232	/nfs/dbraw/zinc/34/22/32/555342232.db2.gz	UCFMERSJZLCFDD-UHFFFAOYSA-N	-2	3	474.579	4.558	50	0		JJAAHL
Cc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1[N-]S(=O)(=O)c1cccc(Cl)c1	ZINC000009613499	555449526	/nfs/dbraw/zinc/44/95/26/555449526.db2.gz	VBNJRGRFUWEAPO-UHFFFAOYSA-N	-2	3	471.387	4.903	50	0		JJAAHL
COc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)cc(Br)c1OCc1ccccc1	ZINC000009805793	555518060	/nfs/dbraw/zinc/51/80/60/555518060.db2.gz	AJKPHIHIKKOKAU-UHFFFAOYSA-N	-2	3	499.365	4.691	50	0		JJAAHL
CCOc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)ccc1OCc1ccc(Cl)cc1	ZINC000020103997	555635975	/nfs/dbraw/zinc/63/59/75/555635975.db2.gz	CJMYNYFTMJBWNF-UHFFFAOYSA-N	-2	3	468.941	4.972	50	0		JJAAHL
O=S(=O)([N-]c1cccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)c1)c1ccc(F)c(F)c1	ZINC000012541640	556015883	/nfs/dbraw/zinc/01/58/83/556015883.db2.gz	NWOXJCYUZCHGTR-UHFFFAOYSA-N	-2	3	492.447	4.585	50	0		JJAAHL
COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(NC(=O)c2cccnc2Oc2ccccc2)c1	ZINC000025402853	556213682	/nfs/dbraw/zinc/21/36/82/556213682.db2.gz	ANDWJBWBFJCHJY-UHFFFAOYSA-N	-2	3	491.525	4.641	50	0		JJAAHL
COc1ccc(S(=O)(=O)[N-]c2ccc(N3CCCCCCC3)c(C(=O)[O-])c2)cc1Cl	ZINC000032962184	569603027	/nfs/dbraw/zinc/60/30/27/569603027.db2.gz	XOOVFOSHDHQYRF-UHFFFAOYSA-N	-2	3	452.960	4.618	50	0		JJAAHL
O=C([O-])c1cc(N2CCC(Cc3ccccc3)CC2)ccc1[N-]S(=O)(=O)c1ccccc1	ZINC000033007171	569615387	/nfs/dbraw/zinc/61/53/87/569615387.db2.gz	TYIXWOSVQUGKGW-UHFFFAOYSA-N	-2	3	450.560	4.645	50	0		JJAAHL
COC(=O)C[C@H](c1ccc(OC)c(OC)c1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21	ZINC000096116347	569735227	/nfs/dbraw/zinc/73/52/27/569735227.db2.gz	RTHDBGFXGLUMAZ-QGZVFWFLSA-N	-2	3	476.481	4.583	50	0	biogenic	JJAAHL
COC(=O)C[C@@H](c1ccc(OC)c(OC)c1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21	ZINC000096116348	569735234	/nfs/dbraw/zinc/73/52/34/569735234.db2.gz	RTHDBGFXGLUMAZ-KRWDZBQOSA-N	-2	3	476.481	4.583	50	0	biogenic	JJAAHL
CCCCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2C(=O)[O-])cc1	ZINC000102768373	569823426	/nfs/dbraw/zinc/82/34/26/569823426.db2.gz	OPXAHFXFFJHGIH-DSNGMDLFSA-N	-2	3	486.524	4.615	50	0		JJAAHL
COC(=O)c1c(C)c(C)sc1[N-]c1nc2ccccc2nc1[N-]S(=O)(=O)c1ccccc1C	ZINC000012622697	195057900	/nfs/dbraw/zinc/05/79/00/195057900.db2.gz	IUMZQRCDNWWOJB-UHFFFAOYSA-N	-2	3	482.587	4.948	50	0		JJAAHL
Cc1ccc([N-]S(=O)(=O)c2ccccc2C(F)(F)F)cc1S(=O)(=O)[N-]c1ccc(F)cc1	ZINC000012630795	195062868	/nfs/dbraw/zinc/06/28/68/195062868.db2.gz	ZGVSSQCFODBNJY-UHFFFAOYSA-N	-2	3	488.484	4.755	50	0		JJAAHL
Cc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3Cl)c2)cc1	ZINC000012806020	195141631	/nfs/dbraw/zinc/14/16/31/195141631.db2.gz	TVEUOTIYERADDL-UHFFFAOYSA-N	-2	3	471.387	4.903	50	0		JJAAHL
CCCn1nc(C)cc1CN(C)c1ccc([N-]S(=O)(=O)c2ccc(CC(C)C)cc2)cc1C(=O)[O-]	ZINC000033253809	521669600	/nfs/dbraw/zinc/66/96/00/521669600.db2.gz	NOUNTPDFLNJLCP-UHFFFAOYSA-N	-2	3	498.649	4.935	50	0		JJAAHL
Cc1cccc(N2CCN(c3ccc([N-]S(=O)(=O)c4ccccc4C)cc3C(=O)[O-])C[C@@H]2C)c1	ZINC000033253543	524560786	/nfs/dbraw/zinc/56/07/86/524560786.db2.gz	DDBHTJLOJGPUES-FQEVSTJZSA-N	-2	3	479.602	4.518	50	0		JJAAHL
Cc1noc(C)c1CCN(C)c1ccc([N-]S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1C(=O)[O-]	ZINC000033253777	526490241	/nfs/dbraw/zinc/49/02/41/526490241.db2.gz	DFKOIRGWTRUYNN-UHFFFAOYSA-N	-2	3	485.606	4.767	50	0		JJAAHL
Cc1nn(C)c(C)c1CCCN(C)c1ccc(C(=O)[O-])cc1[N-]S(=O)(=O)c1c(C)cc(C)cc1C	ZINC000033254071	527620942	/nfs/dbraw/zinc/62/09/42/527620942.db2.gz	ABVNGXFSLOTKFM-UHFFFAOYSA-N	-2	3	498.649	4.530	50	0		JJAAHL
CCCCN(CCCC)C(=O)c1c[n-]c2ccc(S(=O)(=O)[N-]c3ccccc3C)cc2c1=O	ZINC000008813189	554695350	/nfs/dbraw/zinc/69/53/50/554695350.db2.gz	BKZWVXKOHQGEFL-UHFFFAOYSA-N	-2	3	469.607	4.680	50	0		JJAAHL
CCCCN(CCCC)C(=O)c1cnc2ccc(S(=O)(=O)[N-]c3ccccc3C)cc2c1[O-]	ZINC000008813189	554695352	/nfs/dbraw/zinc/69/53/52/554695352.db2.gz	BKZWVXKOHQGEFL-UHFFFAOYSA-N	-2	3	469.607	4.680	50	0		JJAAHL
COc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)ccc1OCc1ccccc1Cl	ZINC000008854885	554750497	/nfs/dbraw/zinc/75/04/97/554750497.db2.gz	NKXJYXPDJWZEOS-UHFFFAOYSA-N	-2	3	454.914	4.582	50	0		JJAAHL
Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1ccc(OCc2ccc(Br)cc2)cc1	ZINC000019832181	555506062	/nfs/dbraw/zinc/50/60/62/555506062.db2.gz	OJJGFNYVVYACKT-UHFFFAOYSA-N	-2	3	469.339	4.683	50	0		JJAAHL
Cc1ccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)cc1[N-]S(=O)(=O)c1ccccc1	ZINC000012541587	556015644	/nfs/dbraw/zinc/01/56/44/556015644.db2.gz	OLJKHASVXXIAQZ-UHFFFAOYSA-N	-2	3	470.494	4.615	50	0		JJAAHL
Cc1cc(S(=O)(=O)[N-]c2cccc(S(=O)(=O)[N-]c3ccccc3Cl)c2)c(C)s1	ZINC000032531931	556444297	/nfs/dbraw/zinc/44/42/97/556444297.db2.gz	DHFAWYLKVHOZAA-UHFFFAOYSA-N	-2	3	456.998	4.620	50	0		JJAAHL
Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(N3CCN(c4cccc(C)c4C)CC3)c(C(=O)[O-])c2)c1	ZINC000032961631	556578509	/nfs/dbraw/zinc/57/85/09/556578509.db2.gz	SVYPWGWIIBZTHR-UHFFFAOYSA-N	-2	3	493.629	4.746	50	0		JJAAHL
CC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(N3CCC(Cc4ccccc4)CC3)c(C(=O)[O-])c2)cc1	ZINC000032962045	569602849	/nfs/dbraw/zinc/60/28/49/569602849.db2.gz	WGUAPGKRPGOJMH-UHFFFAOYSA-N	-2	3	492.597	4.847	50	0		JJAAHL
COc1ccc(-c2coc3c(c([O-])cc4c3[C@H](c3ccc([O-])c(Cl)c3)CC(=O)O4)c2=O)cc1	ZINC000085878664	569716253	/nfs/dbraw/zinc/71/62/53/569716253.db2.gz	UTMSCRMJLVCNRR-HNNXBMFYSA-N	-2	3	464.857	4.974	50	0	biogenic	JJAAHL
COc1ccc(-c2coc3c4c(cc(=O)c-3c2[O-])OC(=O)C[C@H]4c2ccc([O-])c(Cl)c2)cc1	ZINC000085878664	569716254	/nfs/dbraw/zinc/71/62/54/569716254.db2.gz	UTMSCRMJLVCNRR-HNNXBMFYSA-N	-2	3	464.857	4.974	50	0	biogenic	JJAAHL
COC(=O)C[C@H](c1cc(OC)cc(OC)c1)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21	ZINC000096115722	569734747	/nfs/dbraw/zinc/73/47/47/569734747.db2.gz	IXFWTFHYDYHNBI-OAQYLSRUSA-N	-2	3	476.481	4.583	50	0	biogenic	JJAAHL
COC(=O)C[C@@H](c1cc2cc(C)ccc2[nH]c1=O)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21	ZINC000096221585	569739074	/nfs/dbraw/zinc/73/90/74/569739074.db2.gz	XKJUFEIBFNNELP-FQEVSTJZSA-N	-2	3	497.503	4.716	50	0	biogenic	JJAAHL
Cc1ccc([N-]S(=O)(=O)c2ccc(Cl)cc2)c([N-]S(=O)(=O)c2ccc(Cl)cc2)c1	ZINC000001111981	194028002	/nfs/dbraw/zinc/02/80/02/194028002.db2.gz	FFRPOWNYSARKJE-UHFFFAOYSA-N	-2	3	471.387	4.903	50	0		JJAAHL
Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(C)c(C)c3)cc2)c(C)c1	ZINC000001146836	194048320	/nfs/dbraw/zinc/04/83/20/194048320.db2.gz	WAFUUHXBUROVKT-UHFFFAOYSA-N	-2	3	458.605	4.830	50	0		JJAAHL
Cc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccc4ccccc43)cc2)cc1	ZINC000001139852	194044221	/nfs/dbraw/zinc/04/42/21/194044221.db2.gz	RTZUBKGRYSISLJ-UHFFFAOYSA-N	-2	3	452.557	4.750	50	0		JJAAHL
CCOc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cc(Cl)ccc3C)cc2)cc1	ZINC000001143936	194046406	/nfs/dbraw/zinc/04/64/06/194046406.db2.gz	RABLTXVKAIBUHP-UHFFFAOYSA-N	-2	3	480.995	4.649	50	0		JJAAHL
Cc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3cc(Cl)ccc3Cl)cc2)cc1	ZINC000001149310	194049677	/nfs/dbraw/zinc/04/96/77/194049677.db2.gz	MDCNXHYECONAPM-UHFFFAOYSA-N	-2	3	471.387	4.903	50	0		JJAAHL
Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(Cl)cc2)cc1	ZINC000001149493	194049728	/nfs/dbraw/zinc/04/97/28/194049728.db2.gz	XDWCHPIXRREKIZ-UHFFFAOYSA-N	-2	3	471.387	4.903	50	0		JJAAHL
O=S(=O)([N-]N=c1[n-]c2ccccc2nc1Cc1ccccc1)c1cccc(C(F)(F)F)c1	ZINC000001383691	194113513	/nfs/dbraw/zinc/11/35/13/194113513.db2.gz	OUWMTNCTFQZWFZ-UHFFFAOYSA-N	-2	3	458.465	4.545	50	0		JJAAHL
O=S(=O)([N-]c1cccc(C(F)(F)F)c1)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)CCC3)cc1	ZINC000012683293	195084993	/nfs/dbraw/zinc/08/49/93/195084993.db2.gz	VVTDRMNXNWBGCO-UHFFFAOYSA-N	-2	3	496.532	4.796	50	0		JJAAHL
CCOc1cccc(-c2cc(C(=O)[O-])c3c(n[nH]c3-c3ccc(Br)cc3)n2)c1[O-]	ZINC000020492188	521313032	/nfs/dbraw/zinc/31/30/32/521313032.db2.gz	GSPCUXBLFOZBNT-UHFFFAOYSA-N	-2	3	454.280	4.857	50	0		JJAAHL
CCCn1nc(C)cc1CN(C)c1ccc([N-]S(=O)(=O)c2ccc(C(C)C)cc2)cc1C(=O)[O-]	ZINC000033253808	521669391	/nfs/dbraw/zinc/66/93/91/521669391.db2.gz	AHZVFGHADZRDRP-UHFFFAOYSA-N	-2	3	484.622	4.860	50	0		JJAAHL
Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(N3CCN(c4ccc(F)cc4)CC3)c(C(=O)[O-])c2)cc1C	ZINC000033253061	524323587	/nfs/dbraw/zinc/32/35/87/524323587.db2.gz	YHALZOIWFNVJSZ-UHFFFAOYSA-N	-2	3	497.592	4.577	50	0		JJAAHL
Cc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2)cc1C	ZINC000020395032	525608618	/nfs/dbraw/zinc/60/86/18/525608618.db2.gz	FVYGAPDPHHAWGV-UHFFFAOYSA-N	-2	3	450.969	4.558	50	0		JJAAHL
O=S(=O)([N-]c1ccccc1)c1ccc([N-]S(=O)(=O)c2c(Cl)cccc2Cl)cc1	ZINC000016097073	527254173	/nfs/dbraw/zinc/25/41/73/527254173.db2.gz	GUDNETKRVPCLBD-UHFFFAOYSA-N	-2	3	457.360	4.595	50	0		JJAAHL
Cc1nn(C)c(C)c1CCCN(C)c1ccc([N-]S(=O)(=O)c2cc(C)c(C)cc2C)cc1C(=O)[O-]	ZINC000033253699	527620785	/nfs/dbraw/zinc/62/07/85/527620785.db2.gz	MPHVZJMTLUWIMU-UHFFFAOYSA-N	-2	3	498.649	4.530	50	0		JJAAHL
CCOc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3c(C)cc(C)cc3C)cc2)cc1	ZINC000000982913	553891621	/nfs/dbraw/zinc/89/16/21/553891621.db2.gz	VHIUBMBGRGBGBN-UHFFFAOYSA-N	-2	3	474.604	4.612	50	0		JJAAHL
COC(=O)c1c(C)c(C)sc1[N-]c1nc2ccccc2nc1[N-]S(=O)(=O)c1ccc(C)cc1	ZINC000002328273	554150073	/nfs/dbraw/zinc/15/00/73/554150073.db2.gz	YZHUZCDFHIWZNP-UHFFFAOYSA-N	-2	3	482.587	4.948	50	0		JJAAHL
Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc2[n-]cc(C(=O)N[C@H]3CCCC[C@H]3C)c(=O)c2c1	ZINC000008813241	554695653	/nfs/dbraw/zinc/69/56/53/554695653.db2.gz	XLZCAPQLVQVESO-VLIAUNLRSA-N	-2	3	488.009	4.599	50	0		JJAAHL
Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc2ncc(C(=O)N[C@H]3CCCC[C@H]3C)c([O-])c2c1	ZINC000008813241	554695655	/nfs/dbraw/zinc/69/56/55/554695655.db2.gz	XLZCAPQLVQVESO-VLIAUNLRSA-N	-2	3	488.009	4.599	50	0		JJAAHL
O=C([O-])c1ccccc1[C@@H]1[C@H]2C(=O)N(c3cccc4ccccc43)C([O-])=C2ON1c1ccccc1	ZINC000009210293	554979797	/nfs/dbraw/zinc/97/97/97/554979797.db2.gz	CYGRNZCJXKWIRB-UBFVSLLYSA-N	-2	3	464.477	4.589	50	0		JJAAHL
CCOC(=O)[C@@]([N-]c1ccccc1Cl)(c1c(C)[n-]n(-c2ccccc2)c1=O)C(F)(F)F	ZINC000013757115	555611252	/nfs/dbraw/zinc/61/12/52/555611252.db2.gz	NIQAFNSCKJJPDN-PXNSSMCTSA-N	-2	3	453.848	4.655	50	0		JJAAHL
Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1ccccc1OCc1ccc(Br)cc1	ZINC000020119960	555655187	/nfs/dbraw/zinc/65/51/87/555655187.db2.gz	CCBVNKWSKKLHEF-UHFFFAOYSA-N	-2	3	469.339	4.683	50	0		JJAAHL
O=C(Nc1cc(S(=O)(=O)[N-]c2cccc(Cl)c2)ccc1[O-])c1cccc(Nc2ncccn2)c1	ZINC000030650880	556368888	/nfs/dbraw/zinc/36/88/88/556368888.db2.gz	KPJHLIAUESVVRA-UHFFFAOYSA-N	-2	3	495.948	4.632	50	0		JJAAHL
Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(N3CCN(c4ccccc4F)CC3)cc2C(=O)[O-])cc1C	ZINC000033007065	569615209	/nfs/dbraw/zinc/61/52/09/569615209.db2.gz	ZZSSHYPNJPTYPS-UHFFFAOYSA-N	-2	3	497.592	4.577	50	0		JJAAHL
COC(=O)C[C@H](c1ccc(OC)cc1OC)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21	ZINC000096113796	569732830	/nfs/dbraw/zinc/73/28/30/569732830.db2.gz	ACOZWWFXOHEARO-HXUWFJFHSA-N	-2	3	476.481	4.583	50	0	biogenic	JJAAHL
COC(=O)C[C@@H](c1ccc([O-])c(Cl)c1)c1c(=O)cc([O-])c2c(O)cc(-c3ccccc3)oc1-2	ZINC000096115294	569734267	/nfs/dbraw/zinc/73/42/67/569734267.db2.gz	VQKNUIJLKFHAMG-HNNXBMFYSA-N	-2	3	466.873	4.925	50	0	biogenic	JJAAHL
COC(=O)C[C@H](c1coc2ccc(C)cc2c1=O)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21	ZINC000096115175	569734316	/nfs/dbraw/zinc/73/43/16/569734316.db2.gz	YYAQERBHFOKGLQ-LJQANCHMSA-N	-2	3	498.487	4.981	50	0	biogenic	JJAAHL
COC(=O)C[C@H](c1coc2ccccc2c1=O)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21	ZINC000096116369	569735265	/nfs/dbraw/zinc/73/52/65/569735265.db2.gz	NDDLRXGOLQIIJP-LJQANCHMSA-N	-2	3	484.460	4.673	50	0	biogenic	JJAAHL
COC(=O)C[C@@H](c1coc2ccccc2c1=O)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21	ZINC000096116368	569735322	/nfs/dbraw/zinc/73/53/22/569735322.db2.gz	NDDLRXGOLQIIJP-IBGZPJMESA-N	-2	3	484.460	4.673	50	0	biogenic	JJAAHL
O=C(C[C@H](c1cccnc1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21)N1CCCCC1	ZINC000253408256	570097425	/nfs/dbraw/zinc/09/74/25/570097425.db2.gz	KOCVIUIJJJYIAH-HXUWFJFHSA-N	-2	3	470.525	4.801	50	0		JJAAHL
O=C(C[C@@H](c1ccncc1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21)N1CCCCC1	ZINC000253412147	570097833	/nfs/dbraw/zinc/09/78/33/570097833.db2.gz	QAKFOYBAZVMBIM-FQEVSTJZSA-N	-2	3	470.525	4.801	50	0		JJAAHL
Cc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2)cc1	ZINC000001144027	194046344	/nfs/dbraw/zinc/04/63/44/194046344.db2.gz	BANHEKSVHFRUNB-UHFFFAOYSA-N	-2	3	470.494	4.615	50	0		JJAAHL
Cc1ccc(S(=O)(=O)[N-]N=c2nc(-c3ccccc3)c3cc(Br)ccc3[n-]2)cc1	ZINC000001244841	194079072	/nfs/dbraw/zinc/07/90/72/194079072.db2.gz	CZIQKWGIPKTTIL-UHFFFAOYSA-N	-2	3	469.364	4.673	50	0		JJAAHL
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(C)c(C)c3)cc2)cc1Cl	ZINC000003016977	194207463	/nfs/dbraw/zinc/20/74/63/194207463.db2.gz	PSIWHKQQQGQGBY-UHFFFAOYSA-N	-2	3	480.995	4.567	50	0		JJAAHL
COc1ccccc1[N-]S(=O)(=O)c1ccc(C)c([N-]S(=O)(=O)c2c(C)cc(C)cc2C)c1	ZINC000012630586	195062524	/nfs/dbraw/zinc/06/25/24/195062524.db2.gz	QJBOKBCSGBHCGR-UHFFFAOYSA-N	-2	3	474.604	4.530	50	0		JJAAHL
CCCN(CCC)c1ccc([N-]S(=O)(=O)c2ccc(Br)cc2)cc1C(=O)[O-]	ZINC000033253490	521651067	/nfs/dbraw/zinc/65/10/67/521651067.db2.gz	WLUKYWPPVHJZFT-UHFFFAOYSA-N	-2	3	455.374	4.575	50	0		JJAAHL
COc1cc(/C=C\C(=O)[O-])cc(S(=O)(=O)[N-]c2cc(Cl)c(Cl)cc2Cl)c1OC	ZINC000033497142	521978346	/nfs/dbraw/zinc/97/83/46/521978346.db2.gz	WSRJEDQQANBOEY-ARJAWSKDSA-N	-2	3	466.726	4.563	50	0		JJAAHL
CN(Cc1ccccc1)c1ccc([N-]S(=O)(=O)c2ccc(Br)cc2)cc1C(=O)[O-]	ZINC000033253456	523354542	/nfs/dbraw/zinc/35/45/42/523354542.db2.gz	XOZFMELPYNSIDI-UHFFFAOYSA-N	-2	3	475.364	4.585	50	0		JJAAHL
COc1ccc(/C=C\C(=O)Nc2cc(S(=O)(=O)[N-]c3cccc(Cl)c3)ccc2[O-])cc1OC	ZINC000033712862	523430059	/nfs/dbraw/zinc/43/00/59/523430059.db2.gz	YLZHDSFRRWTZNK-XFFZJAGNSA-N	-2	3	488.949	4.516	50	0		JJAAHL
CCn1nc(C)c(CCN(C)c2ccc([N-]S(=O)(=O)c3cc(C)c(C)cc3C)cc2C(=O)[O-])c1C	ZINC000033253796	523632125	/nfs/dbraw/zinc/63/21/25/523632125.db2.gz	MVMUMPAPGAQERZ-UHFFFAOYSA-N	-2	3	498.649	4.623	50	0		JJAAHL
Cc1ccccc1S(=O)(=O)[N-]c1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)[O-])c1	ZINC000033253343	525331643	/nfs/dbraw/zinc/33/16/43/525331643.db2.gz	DJBWNJVJXOEILF-UHFFFAOYSA-N	-2	3	464.587	4.953	50	0		JJAAHL
O=C([O-])c1ccc(-n2c(=O)c3ccccc3nc2/C=C/c2cc(Br)ccc2[O-])cc1	ZINC000012437229	526359363	/nfs/dbraw/zinc/35/93/63/526359363.db2.gz	TUJPYNUVRDGQQM-KPKJPENVSA-N	-2	3	463.287	4.722	50	0		JJAAHL
Cc1cccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3cc(Cl)ccc3Cl)cc2)c1	ZINC000000639773	553723168	/nfs/dbraw/zinc/72/31/68/553723168.db2.gz	XATKCAAISXHLNN-UHFFFAOYSA-N	-2	3	471.387	4.903	50	0		JJAAHL
O=S(=O)([N-]c1ccccc1)c1ccc2c(c1)Cc1cc(S(=O)(=O)[N-]c3ccccc3)ccc1-2	ZINC000000973537	553888081	/nfs/dbraw/zinc/88/80/81/553888081.db2.gz	MMLHSPZWQKLOEH-UHFFFAOYSA-N	-2	3	476.579	4.859	50	0		JJAAHL
Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc2[n-]cc(C(=O)N[C@H]3CCCC[C@@H]3C)c(=O)c2c1	ZINC000008813239	554695381	/nfs/dbraw/zinc/69/53/81/554695381.db2.gz	XLZCAPQLVQVESO-XOBRGWDASA-N	-2	3	488.009	4.599	50	0		JJAAHL
Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc2ncc(C(=O)N[C@H]3CCCC[C@@H]3C)c([O-])c2c1	ZINC000008813239	554695383	/nfs/dbraw/zinc/69/53/83/554695383.db2.gz	XLZCAPQLVQVESO-XOBRGWDASA-N	-2	3	488.009	4.599	50	0		JJAAHL
COc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)ccc1OC(=O)c1ccc(C(C)(C)C)cc1	ZINC000008934852	554829574	/nfs/dbraw/zinc/82/95/74/554829574.db2.gz	YDWUQAGXIUGHAK-UHFFFAOYSA-N	-2	3	490.560	4.866	50	0		JJAAHL
CC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(N3CC=C(c4ccccc4C)CC3)c(C(=O)[O-])c2)cc1	ZINC000032962272	569603006	/nfs/dbraw/zinc/60/30/06/569603006.db2.gz	GXSFYBMJDNBPBU-UHFFFAOYSA-N	-2	3	490.581	4.990	50	0		JJAAHL
Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(N3CCN(c4cccc(C)c4C)CC3)cc2C(=O)[O-])c1	ZINC000033006970	569615029	/nfs/dbraw/zinc/61/50/29/569615029.db2.gz	BHESOZMQTQGZPM-UHFFFAOYSA-N	-2	3	493.629	4.746	50	0		JJAAHL
Cc1ccccc1S(=O)(=O)[N-]c1ccc(N2CCC(Cc3ccccc3)CC2)cc1C(=O)[O-]	ZINC000033007360	569615464	/nfs/dbraw/zinc/61/54/64/569615464.db2.gz	LFDAHZTYQJQZAD-UHFFFAOYSA-N	-2	3	464.587	4.953	50	0		JJAAHL
O=C([O-])c1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(Cl)cc2Cl)cc1	ZINC000226934430	570039423	/nfs/dbraw/zinc/03/94/23/570039423.db2.gz	KJZMNYXRTYALDE-PCCBWWKXSA-N	-2	3	483.307	4.743	50	0		JJAAHL
CCCCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccccc2C(=O)[O-])cc1	ZINC000230057513	570044108	/nfs/dbraw/zinc/04/41/08/570044108.db2.gz	OPXAHFXFFJHGIH-ISJGIBHGSA-N	-2	3	486.524	4.615	50	0		JJAAHL
Cc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(Br)cc3)cc2)c(C)c1	ZINC000001139845	194044102	/nfs/dbraw/zinc/04/41/02/194044102.db2.gz	PKNMSYVVVMKUKG-UHFFFAOYSA-N	-2	3	495.420	4.668	50	0		JJAAHL
O=S(=O)([N-]c1ccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)cc1)c1ccc(Cl)cc1	ZINC000001151426	194050972	/nfs/dbraw/zinc/05/09/72/194050972.db2.gz	JFYDYIQPBLHCSD-UHFFFAOYSA-N	-2	3	490.912	4.960	50	0		JJAAHL
CC(C)(C)c1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(c4ccccc4)CC3)c(C(=O)[O-])c2)cc1	ZINC000033253104	519045440	/nfs/dbraw/zinc/04/54/40/519045440.db2.gz	KMLUALMIUXHUGP-UHFFFAOYSA-N	-2	3	493.629	4.810	50	0		JJAAHL
CC(C)c1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(c4ccccc4F)CC3)c(C(=O)[O-])c2)cc1	ZINC000033253130	519838749	/nfs/dbraw/zinc/83/87/49/519838749.db2.gz	BTSWPHWGSFPIBF-UHFFFAOYSA-N	-2	3	497.592	4.775	50	0		JJAAHL
CCn1nc(C)c(CCN(C)c2ccc([N-]S(=O)(=O)c3c(C)cc(C)cc3C)cc2C(=O)[O-])c1C	ZINC000033253779	523633553	/nfs/dbraw/zinc/63/35/53/523633553.db2.gz	RSOKQNDFJNBTMQ-UHFFFAOYSA-N	-2	3	498.649	4.623	50	0		JJAAHL
Cc1cccc(N2CCN(c3ccc([N-]S(=O)(=O)c4cc(F)ccc4C)cc3C(=O)[O-])C[C@@H]2C)c1	ZINC000033253545	524559688	/nfs/dbraw/zinc/55/96/88/524559688.db2.gz	DPGXGQIJXGPNSU-IBGZPJMESA-N	-2	3	497.592	4.657	50	0		JJAAHL
O=S(=O)([N-]c1ccccc1)c1ccc(-c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)cc1	ZINC000000825862	553788315	/nfs/dbraw/zinc/78/83/15/553788315.db2.gz	FDIWQNPDIZTCQK-UHFFFAOYSA-N	-2	3	464.568	4.955	50	0		JJAAHL
Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc2[n-]cc(C(=O)N[C@@H]3CCCC[C@@H]3C)c(=O)c2c1	ZINC000008813237	554695374	/nfs/dbraw/zinc/69/53/74/554695374.db2.gz	XLZCAPQLVQVESO-VBKZILBWSA-N	-2	3	488.009	4.599	50	0		JJAAHL
Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc2ncc(C(=O)N[C@@H]3CCCC[C@@H]3C)c([O-])c2c1	ZINC000008813237	554695376	/nfs/dbraw/zinc/69/53/76/554695376.db2.gz	XLZCAPQLVQVESO-VBKZILBWSA-N	-2	3	488.009	4.599	50	0		JJAAHL
CCOc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)ccc1OCc1ccccc1Cl	ZINC000009012607	554864803	/nfs/dbraw/zinc/86/48/03/554864803.db2.gz	AUIIHPBDTVNGBJ-UHFFFAOYSA-N	-2	3	468.941	4.972	50	0		JJAAHL
COc1cc(C(c2c([O-])c3ccccc3oc2=O)c2c([O-])c3ccccc3oc2=O)cc(Cl)c1[O-]	ZINC000013814289	555629029	/nfs/dbraw/zinc/62/90/29/555629029.db2.gz	KIEFPNIKBHLHOR-UHFFFAOYSA-N	-3	3	492.867	4.858	50	0		JJAAHL
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3C)cc2)cc1C	ZINC000014186213	555727660	/nfs/dbraw/zinc/72/76/60/555727660.db2.gz	QTWBIUGDPHZAFS-UHFFFAOYSA-N	-2	3	480.995	4.567	50	0		JJAAHL
COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(NC(=O)c2cc(-c3ccc(Cl)cc3)on2)c1	ZINC000014342883	555795450	/nfs/dbraw/zinc/79/54/50/555795450.db2.gz	CSQYSRVJMYXXJZ-UHFFFAOYSA-N	-2	3	499.932	4.762	50	0		JJAAHL
COc1ccc([N-]S(=O)(=O)c2cc([N-]S(=O)(=O)c3ccc4ccccc4c3)ccc2C)cc1	ZINC000015587283	555917212	/nfs/dbraw/zinc/91/72/12/555917212.db2.gz	KQNFDNZIQZUCBM-UHFFFAOYSA-N	-2	3	482.583	4.758	50	0		JJAAHL
Cc1ccc(S(=O)(=O)[N-]c2cccc([N-]S(=O)(=O)c3ccc(Cl)cc3)c2)cc1C	ZINC000030530959	556366548	/nfs/dbraw/zinc/36/65/48/556366548.db2.gz	VOXFBTZIWGIHMR-UHFFFAOYSA-N	-2	3	450.969	4.558	50	0		JJAAHL
Cc1cc(C)cc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)NCc4ccccc4Cl)c(=O)c3c2)c1	ZINC000006181526	562937064	/nfs/dbraw/zinc/93/70/64/562937064.db2.gz	DDPUAMNQEXIMCI-UHFFFAOYSA-N	-2	3	495.988	4.529	50	0	aggregator	JJAAHL
Cc1cc(C)cc([N-]S(=O)(=O)c2ccc3ncc(C(=O)NCc4ccccc4Cl)c([O-])c3c2)c1	ZINC000006181526	562937065	/nfs/dbraw/zinc/93/70/65/562937065.db2.gz	DDPUAMNQEXIMCI-UHFFFAOYSA-N	-2	3	495.988	4.529	50	0	aggregator	JJAAHL
CCc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(c4cccc(C)c4)[C@@H](C)C3)c(C(=O)[O-])c2)cc1	ZINC000032962122	569602904	/nfs/dbraw/zinc/60/29/04/569602904.db2.gz	LXQNPSSEJFFBGB-FQEVSTJZSA-N	-2	3	493.629	4.772	50	0		JJAAHL
CCc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(c4cccc(C)c4C)CC3)cc2C(=O)[O-])cc1	ZINC000033007019	569615221	/nfs/dbraw/zinc/61/52/21/569615221.db2.gz	VOZYRQHAUFIQPK-UHFFFAOYSA-N	-2	3	493.629	4.691	50	0		JJAAHL
COC(=O)C[C@H](c1cccc2nccnc21)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21	ZINC000096114695	569733583	/nfs/dbraw/zinc/73/35/83/569733583.db2.gz	CMCDTXMYJQWGCN-QGZVFWFLSA-N	-2	3	468.465	4.509	50	0	biogenic	JJAAHL
COC(=O)C[C@@H](c1cccc2nccnc21)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21	ZINC000096114694	569733635	/nfs/dbraw/zinc/73/36/35/569733635.db2.gz	CMCDTXMYJQWGCN-KRWDZBQOSA-N	-2	3	468.465	4.509	50	0	biogenic	JJAAHL
COC(=O)C[C@H](c1ccc([O-])c(Cl)c1)c1c(=O)cc([O-])c2c(O)cc(-c3ccccc3)oc1-2	ZINC000096115295	569734224	/nfs/dbraw/zinc/73/42/24/569734224.db2.gz	VQKNUIJLKFHAMG-OAHLLOKOSA-N	-2	3	466.873	4.925	50	0	biogenic	JJAAHL
O=C([O-])c1ccccc1[C@@H]1[C@H]2C(=O)N(c3cccc4ccccc43)C([O-])=C2ON1c1ccccc1	ZINC000245239793	570057835	/nfs/dbraw/zinc/05/78/35/570057835.db2.gz	CYGRNZCJXKWIRB-SDHSZQHLSA-N	-2	3	464.477	4.589	50	0		JJAAHL
Cc1ccc(S(=O)(=O)[N-]c2ccc(C)cc2[N-]S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1	ZINC000001033014	194006199	/nfs/dbraw/zinc/00/61/99/194006199.db2.gz	NSTUWDWGGWTMOI-UHFFFAOYSA-N	-2	3	484.521	4.924	50	0		JJAAHL
Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2)c(C)c1	ZINC000001145103	194046952	/nfs/dbraw/zinc/04/69/52/194046952.db2.gz	BLANXLPNTWMGIQ-UHFFFAOYSA-N	-2	3	464.996	4.867	50	0		JJAAHL
O=S(=O)([N-]c1ccc(Cl)cc1)c1ccc([N-]S(=O)(=O)c2ccc(F)c(Cl)c2)cc1	ZINC000003427493	194320638	/nfs/dbraw/zinc/32/06/38/194320638.db2.gz	OLKVGONYNRRCFP-UHFFFAOYSA-N	-2	3	475.350	4.734	50	0		JJAAHL
CCc1ccccc1[N-]S(=O)(=O)c1ccc2[n-]cc(C(=O)N(CC)Cc3ccccc3)c(=O)c2c1	ZINC000004647470	194393281	/nfs/dbraw/zinc/39/32/81/194393281.db2.gz	CWJSVCDGQMWULO-UHFFFAOYSA-N	-2	3	489.597	4.554	50	0		JJAAHL
CCc1ccccc1[N-]S(=O)(=O)c1ccc2ncc(C(=O)N(CC)Cc3ccccc3)c([O-])c2c1	ZINC000004647470	194393283	/nfs/dbraw/zinc/39/32/83/194393283.db2.gz	CWJSVCDGQMWULO-UHFFFAOYSA-N	-2	3	489.597	4.554	50	0		JJAAHL
Cc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1[N-]S(=O)(=O)c1ccc(Cl)cc1	ZINC000012605604	195051233	/nfs/dbraw/zinc/05/12/33/195051233.db2.gz	HRWOOHCISXTVBO-UHFFFAOYSA-N	-2	3	471.387	4.903	50	0		JJAAHL
COc1ccc([N-]S(=O)(=O)c2ccc3ccccc3c2)cc1[N-]S(=O)(=O)c1ccc(F)cc1	ZINC000012605777	195051512	/nfs/dbraw/zinc/05/15/12/195051512.db2.gz	OIFZIOOYJVPJMJ-UHFFFAOYSA-N	-2	3	486.546	4.589	50	0		JJAAHL
CCOC(=O)c1c([N-]c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccccc2)sc2c1CCC2	ZINC000006146093	521418810	/nfs/dbraw/zinc/41/88/10/521418810.db2.gz	DIBCNGRVQLIEPP-UHFFFAOYSA-N	-2	3	494.598	4.901	50	0		JJAAHL
CCCn1nc(C)cc1CN(C)c1ccc([N-]S(=O)(=O)c2cccc(Cl)c2C)cc1C(=O)[O-]	ZINC000033253819	521669607	/nfs/dbraw/zinc/66/96/07/521669607.db2.gz	WARVTBXHOSPRNX-UHFFFAOYSA-N	-2	3	491.013	4.699	50	0		JJAAHL
CCc1ccccc1[N-]S(=O)(=O)c1ccc2[n-]cc(C(=O)N(CC(C)C)CC(C)C)c(=O)c2c1	ZINC000006181503	521911576	/nfs/dbraw/zinc/91/15/76/521911576.db2.gz	XKLSKLJLPVFHCA-UHFFFAOYSA-N	-2	3	483.634	4.646	50	0		JJAAHL
CCc1ccccc1[N-]S(=O)(=O)c1ccc2ncc(C(=O)N(CC(C)C)CC(C)C)c([O-])c2c1	ZINC000006181503	521911592	/nfs/dbraw/zinc/91/15/92/521911592.db2.gz	XKLSKLJLPVFHCA-UHFFFAOYSA-N	-2	3	483.634	4.646	50	0		JJAAHL
O=C([O-])c1cc([N-]S(=O)(=O)c2ccccc2)ccc1N1CCC(Cc2ccccc2)CC1	ZINC000033253339	526354736	/nfs/dbraw/zinc/35/47/36/526354736.db2.gz	ULDVEIKHECDWEF-UHFFFAOYSA-N	-2	3	450.560	4.645	50	0		JJAAHL
Cc1nn(C)c(C)c1CCCN(C)c1ccc([N-]S(=O)(=O)c2c(C)cc(C)cc2C)cc1C(=O)[O-]	ZINC000033253682	527621575	/nfs/dbraw/zinc/62/15/75/527621575.db2.gz	WOHSGSSULAVVHB-UHFFFAOYSA-N	-2	3	498.649	4.530	50	0		JJAAHL
CC(=O)Oc1cc(C(=O)Nc2cc(Cl)ccc2[O-])cc(C(=O)Nc2cc(Cl)ccc2[O-])c1	ZINC000001175375	553926051	/nfs/dbraw/zinc/92/60/51/553926051.db2.gz	ZBOWBKNHDUXZNN-UHFFFAOYSA-N	-2	3	475.284	4.835	50	0		JJAAHL
CC(=O)c1cccc(S(=O)(=O)[N-]c2cccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)c2)c1	ZINC000009468836	555249667	/nfs/dbraw/zinc/24/96/67/555249667.db2.gz	XSOXJYUECCDTTF-UHFFFAOYSA-N	-2	3	498.504	4.510	50	0		JJAAHL
O=S(=O)([N-]c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2Cl)c1)c1ccc(F)c(F)c1	ZINC000013138834	555335924	/nfs/dbraw/zinc/33/59/24/555335924.db2.gz	IHVIOEZOMDUIEA-UHFFFAOYSA-N	-2	3	493.340	4.873	50	0		JJAAHL
CCOc1ccc([N-]S(=O)(=O)c2ccc(C)c([N-]S(=O)(=O)c3ccc(Cl)s3)c2)cc1	ZINC000009672368	555394440	/nfs/dbraw/zinc/39/44/40/555394440.db2.gz	DLFYDKITZWSVNB-UHFFFAOYSA-N	-2	3	487.024	4.710	50	0		JJAAHL
Cc1cc(C)cc(S(=O)(=O)[N-]c2ccc(N3CCN(c4cccc(C)c4C)CC3)c(C(=O)[O-])c2)c1	ZINC000032961635	556578357	/nfs/dbraw/zinc/57/83/57/556578357.db2.gz	VUXRNNYAZAUXDR-UHFFFAOYSA-N	-2	3	493.629	4.746	50	0		JJAAHL
Cc1ccc(C)c(N2CCN(c3ccc([N-]S(=O)(=O)c4cc(C)cc(C)c4)cc3C(=O)[O-])CC2)c1	ZINC000032961641	556578452	/nfs/dbraw/zinc/57/84/52/556578452.db2.gz	ZBZZEOHOOVLKAQ-UHFFFAOYSA-N	-2	3	493.629	4.746	50	0		JJAAHL
Cc1ccc(C)c(N2CCN(c3ccc([N-]S(=O)(=O)c4cc(C)ccc4C)cc3C(=O)[O-])CC2)c1	ZINC000032961636	556578513	/nfs/dbraw/zinc/57/85/13/556578513.db2.gz	RCXCHCRBRLODGK-UHFFFAOYSA-N	-2	3	493.629	4.746	50	0		JJAAHL
Cc1cccc(N2CCN(c3ccc([N-]S(=O)(=O)c4cc(C)cc(C)c4)cc3C(=O)[O-])C[C@@H]2C)c1	ZINC000032962124	569602914	/nfs/dbraw/zinc/60/29/14/569602914.db2.gz	JXAMPTCYKIMJLK-NRFANRHFSA-N	-2	3	493.629	4.826	50	0		JJAAHL
CC(C)c1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCN(C3CCCCC3)CC2)cc1	ZINC000063600955	569615776	/nfs/dbraw/zinc/61/57/76/569615776.db2.gz	VXYLTRGTRQWFMT-UHFFFAOYSA-N	-2	3	485.650	4.764	50	0		JJAAHL
Cc1cccc(N2CCN(c3ccc([N-]S(=O)(=O)c4ccccc4C)cc3C(=O)[O-])C[C@H]2C)c1	ZINC000033253542	569621905	/nfs/dbraw/zinc/62/19/05/569621905.db2.gz	DDBHTJLOJGPUES-HXUWFJFHSA-N	-2	3	479.602	4.518	50	0		JJAAHL
O=C([O-])c1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(Cl)cc2Cl)cc1	ZINC000035351704	569681771	/nfs/dbraw/zinc/68/17/71/569681771.db2.gz	KJZMNYXRTYALDE-NJDAHSKKSA-N	-2	3	483.307	4.743	50	0		JJAAHL
COC(=O)C[C@@H](c1ccc(F)c(F)c1F)c1c(=O)cc([O-])c2c([O-])cc(-c3ccccc3)oc1-2	ZINC000096117395	569735774	/nfs/dbraw/zinc/73/57/74/569735774.db2.gz	GHXAKZKTWSJJHC-AWEZNQCLSA-N	-2	3	470.399	4.984	50	0		JJAAHL
COC(=O)C[C@H](c1cc2ccc(C)cc2[nH]c1=O)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21	ZINC000096221471	569738807	/nfs/dbraw/zinc/73/88/07/569738807.db2.gz	WQLNYSJOPXOKPK-HXUWFJFHSA-N	-2	3	497.503	4.716	50	0	biogenic	JJAAHL
O=C([O-])c1ccccc1[C@@H]1[C@@H]2C(=O)N(c3cccc4ccccc43)C([O-])=C2ON1c1ccccc1	ZINC000245239792	570057874	/nfs/dbraw/zinc/05/78/74/570057874.db2.gz	CYGRNZCJXKWIRB-GVAUOCQISA-N	-2	3	464.477	4.589	50	0		JJAAHL
Cc1ccc(S(=O)(=O)[N-]c2ccc(C)cc2[N-]S(=O)(=O)c2ccc(Cl)cc2)cc1	ZINC000001033016	194006372	/nfs/dbraw/zinc/00/63/72/194006372.db2.gz	YUTRRPPQSBBIOC-UHFFFAOYSA-N	-2	3	450.969	4.558	50	0		JJAAHL
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3)cc2)cc1Cl	ZINC000001063830	194013201	/nfs/dbraw/zinc/01/32/01/194013201.db2.gz	NAWXWXIMBJGGCU-UHFFFAOYSA-N	-2	3	487.386	4.604	50	0		JJAAHL
Cc1ccccc1[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2cc(Cl)ccc2Cl)cc1	ZINC000001142869	194045825	/nfs/dbraw/zinc/04/58/25/194045825.db2.gz	XMRBAFWNXSNLPB-UHFFFAOYSA-N	-2	3	471.387	4.903	50	0		JJAAHL
COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(NC(=O)c2ccc(C(C)(C)C)cc2)c1	ZINC000009915510	195022817	/nfs/dbraw/zinc/02/28/17/195022817.db2.gz	LXCXMPXIQLBPCC-UHFFFAOYSA-N	-2	3	454.548	4.751	50	0		JJAAHL
O=C(CCc1c[nH]c2ccccc12)Nc1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1[O-]	ZINC000012694407	195089600	/nfs/dbraw/zinc/08/96/00/195089600.db2.gz	DYXFUHFJSQSVON-UHFFFAOYSA-N	-2	3	469.950	4.899	50	0		JJAAHL
Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(N3CCN(c4ccccc4F)CC3)c(C(=O)[O-])c2)cc1C	ZINC000033253138	524324263	/nfs/dbraw/zinc/32/42/63/524324263.db2.gz	MZCDNISJDZRCRZ-UHFFFAOYSA-N	-2	3	497.592	4.577	50	0		JJAAHL
Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(N3CCN(c4ccc(F)cc4)CC3)c(C(=O)[O-])c2)c(C)c1	ZINC000033253045	524324675	/nfs/dbraw/zinc/32/46/75/524324675.db2.gz	SHBPUABSGVDLNP-UHFFFAOYSA-N	-2	3	497.592	4.577	50	0		JJAAHL
Cc1cc(C)cc([N-]S(=O)(=O)c2ccc3[n-]cc(C(=O)NC4CCCCCCC4)c(=O)c3c2)c1	ZINC000006181525	524438108	/nfs/dbraw/zinc/43/81/08/524438108.db2.gz	ATJZNNUKPUKQDC-UHFFFAOYSA-N	-2	3	481.618	4.788	50	0		JJAAHL
Cc1cc(C)cc([N-]S(=O)(=O)c2ccc3ncc(C(=O)NC4CCCCCCC4)c([O-])c3c2)c1	ZINC000006181525	524438117	/nfs/dbraw/zinc/43/81/17/524438117.db2.gz	ATJZNNUKPUKQDC-UHFFFAOYSA-N	-2	3	481.618	4.788	50	0		JJAAHL
Cc1cccc(S(=O)(=O)[N-]c2ccc(N3CCC(Cc4ccccc4)CC3)c(C(=O)[O-])c2)c1	ZINC000033253349	524806460	/nfs/dbraw/zinc/80/64/60/524806460.db2.gz	OSWUWXIQXNMLES-UHFFFAOYSA-N	-2	3	464.587	4.953	50	0		JJAAHL
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cc(Cl)cc(Cl)c3)cc2)cc1	ZINC000001150309	525083042	/nfs/dbraw/zinc/08/30/42/525083042.db2.gz	OPNCNGLPEKYXGG-UHFFFAOYSA-N	-2	3	487.386	4.604	50	0		JJAAHL
Cc1ccccc1[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc3ccccc3c2)cc1	ZINC000016362981	525270841	/nfs/dbraw/zinc/27/08/41/525270841.db2.gz	DGAZWNHWUNNJDL-UHFFFAOYSA-N	-2	3	452.557	4.750	50	0		JJAAHL
Cc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1C	ZINC000001167169	553920763	/nfs/dbraw/zinc/92/07/63/553920763.db2.gz	XTBKHRHWEZHXFS-UHFFFAOYSA-N	-2	3	450.969	4.558	50	0		JJAAHL
O=C([O-])c1cc(NC(=O)CSc2nnc(-c3ccccc3[O-])n2-c2ccccc2)ccc1Cl	ZINC000002874538	554397548	/nfs/dbraw/zinc/39/75/48/554397548.db2.gz	WQTHNVRQTJFTNO-UHFFFAOYSA-N	-2	3	480.933	4.722	50	0		JJAAHL
CC[C@]1(C)Cc2ccccc2-c2nc(SCC(=O)Nc3ccc([O-])c(Cl)c3)[n-]c(=O)c21	ZINC000009463245	555233111	/nfs/dbraw/zinc/23/31/11/555233111.db2.gz	USOGBZFNIPDVMJ-HSZRJFAPSA-N	-2	3	455.967	4.751	50	0		JJAAHL
O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc(OCc3ccccc3)cc2)ccc1Br	ZINC000009790077	555509078	/nfs/dbraw/zinc/50/90/78/555509078.db2.gz	GMRXFBJZXZLDTM-UHFFFAOYSA-N	-2	3	462.321	4.527	50	0		JJAAHL
Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1	ZINC000019959550	555572365	/nfs/dbraw/zinc/57/23/65/555572365.db2.gz	NYYJCVLNFLCPJP-UHFFFAOYSA-N	-2	3	473.316	4.867	50	0		JJAAHL
CCOc1ccc([N-]S(=O)(=O)c2cc([N-]S(=O)(=O)c3ccc(Cl)s3)ccc2C)cc1	ZINC000012532468	556003019	/nfs/dbraw/zinc/00/30/19/556003019.db2.gz	YUVZTHCVJJANHL-UHFFFAOYSA-N	-2	3	487.024	4.710	50	0		JJAAHL
Cc1ccc(CNC(=O)c2c[n-]c3ccc(S(=O)(=O)[N-]c4ccc(C(C)C)cc4)cc3c2=O)cc1	ZINC000006181388	562936914	/nfs/dbraw/zinc/93/69/14/562936914.db2.gz	OXQQFTFCVSDWJM-UHFFFAOYSA-N	-2	3	489.597	4.691	50	0	aggregator	JJAAHL
Cc1ccc(CNC(=O)c2cnc3ccc(S(=O)(=O)[N-]c4ccc(C(C)C)cc4)cc3c2[O-])cc1	ZINC000006181388	562936916	/nfs/dbraw/zinc/93/69/16/562936916.db2.gz	OXQQFTFCVSDWJM-UHFFFAOYSA-N	-2	3	489.597	4.691	50	0	aggregator	JJAAHL
Cc1cccc(N2CCN(c3ccc([N-]S(=O)(=O)c4cc(F)ccc4C)cc3C(=O)[O-])C[C@H]2C)c1	ZINC000033253544	569621928	/nfs/dbraw/zinc/62/19/28/569621928.db2.gz	DPGXGQIJXGPNSU-LJQANCHMSA-N	-2	3	497.592	4.657	50	0		JJAAHL
COc1ccc([C@@H]2CC(c3c(=O)[n-]c(=S)n(C)c3[O-])=Nc3ccccc3S2)c(OC)c1	ZINC000101494742	569799867	/nfs/dbraw/zinc/79/98/67/569799867.db2.gz	ZZJZFUKPIXOZBU-SFHVURJKSA-N	-2	3	455.561	4.524	50	0		JJAAHL
COc1ccc([C@@H]2CC(c3c(=O)[n-]c(=S)n(C)c3[O-])=Nc3ccccc3S2)cc1OC	ZINC000101495524	569800464	/nfs/dbraw/zinc/80/04/64/569800464.db2.gz	PUPXBROTWRPGTD-SFHVURJKSA-N	-2	3	455.561	4.524	50	0		JJAAHL
COc1ccc(OC)c([C@@H]2CC(c3c(=O)[n-]c(=S)n(C)c3[O-])=Nc3ccccc3S2)c1	ZINC000101495601	569800750	/nfs/dbraw/zinc/80/07/50/569800750.db2.gz	KLGZDGODXLWTOY-SFHVURJKSA-N	-2	3	455.561	4.524	50	0		JJAAHL
COc1ccc(-c2coc3c(c([O-])cc4c3[C@H](c3ccc([O-])c(Cl)c3)CC(=O)O4)c2=O)cc1OC	ZINC000263585759	570171365	/nfs/dbraw/zinc/17/13/65/570171365.db2.gz	MDQAVLNSRPXICA-AWEZNQCLSA-N	-2	3	494.883	4.983	50	0		JJAAHL
COc1ccc(-c2coc3c4c(cc(=O)c-3c2[O-])OC(=O)C[C@H]4c2ccc([O-])c(Cl)c2)cc1OC	ZINC000263585759	570171366	/nfs/dbraw/zinc/17/13/66/570171366.db2.gz	MDQAVLNSRPXICA-AWEZNQCLSA-N	-2	3	494.883	4.983	50	0		JJAAHL
Cc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1Cl	ZINC000001096327	194023327	/nfs/dbraw/zinc/02/33/27/194023327.db2.gz	XGAPIBQUCNIIJE-UHFFFAOYSA-N	-2	3	471.387	4.903	50	0		JJAAHL
CCOc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc4ccccc4c3)cc2)cc1	ZINC000001116425	194030183	/nfs/dbraw/zinc/03/01/83/194030183.db2.gz	BFRUVQKKRZYOAY-UHFFFAOYSA-N	-2	3	482.583	4.840	50	0		JJAAHL
Cc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(Cl)cc2)cc1	ZINC000001138412	194043288	/nfs/dbraw/zinc/04/32/88/194043288.db2.gz	MTJYCMIWJGSAKH-UHFFFAOYSA-N	-2	3	471.387	4.903	50	0		JJAAHL
O=S(=O)([N-]c1ccc(-c2ccc([N-]S(=O)(=O)c3ccccc3)cc2)cc1)c1ccccc1	ZINC000001209328	194071042	/nfs/dbraw/zinc/07/10/42/194071042.db2.gz	HVKQDNGNXSRNRV-UHFFFAOYSA-N	-2	3	464.568	4.955	50	0		JJAAHL
Cc1ccc([N-]S(=O)(=O)c2ccccc2C(F)(F)F)cc1S(=O)(=O)[N-]c1ccccc1F	ZINC000012604602	195049553	/nfs/dbraw/zinc/04/95/53/195049553.db2.gz	ZIZGBNKQRXKCGA-UHFFFAOYSA-N	-2	3	488.484	4.755	50	0		JJAAHL
O=S(=O)([N-]c1ccccc1)c1ccc([N-]S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1	ZINC000012605005	195050199	/nfs/dbraw/zinc/05/01/99/195050199.db2.gz	JQTSYFJXUKOCSO-UHFFFAOYSA-N	-2	3	457.360	4.595	50	0		JJAAHL
Cc1ccc(S(=O)(=O)[N-]c2cccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)c2)cc1	ZINC000012605360	195050535	/nfs/dbraw/zinc/05/05/35/195050535.db2.gz	JBKNWRPGZHOHDW-UHFFFAOYSA-N	-2	3	470.494	4.615	50	0		JJAAHL
O=S(=O)([N-]c1ccccc1[N-]S(=O)(=O)c1ccc2ccccc2c1)c1ccc(F)cc1	ZINC000012605222	195050723	/nfs/dbraw/zinc/05/07/23/195050723.db2.gz	KMGATZZDZRJFDP-UHFFFAOYSA-N	-2	3	456.520	4.581	50	0		JJAAHL
CC(C)Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(c4ccccc4)CC3)c(C(=O)[O-])c2)cc1	ZINC000033253095	519443913	/nfs/dbraw/zinc/44/39/13/519443913.db2.gz	FFLUOLGTDQFMOD-UHFFFAOYSA-N	-2	3	493.629	4.711	50	0		JJAAHL
CC(C)c1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(c4ccc(F)cc4)CC3)c(C(=O)[O-])c2)cc1	ZINC000033253052	519838826	/nfs/dbraw/zinc/83/88/26/519838826.db2.gz	TUGBRMKUWNZGIE-UHFFFAOYSA-N	-2	3	497.592	4.775	50	0		JJAAHL
CCn1nc(C)c(CCN(C)c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2c(C)cc(C)cc2C)c1C	ZINC000033254133	523632892	/nfs/dbraw/zinc/63/28/92/523632892.db2.gz	XQPMBHCOYPGQJU-UHFFFAOYSA-N	-2	3	498.649	4.623	50	0		JJAAHL
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccc4ccccc43)cc2)cc1C	ZINC000000628250	553715712	/nfs/dbraw/zinc/71/57/12/553715712.db2.gz	HKQFNFKZHCZHCO-UHFFFAOYSA-N	-2	3	482.583	4.758	50	0		JJAAHL
O=S(=O)([N-]c1ccccc1)c1ccc([N-]S(=O)(=O)c2cc(Cl)ccc2Cl)cc1	ZINC000000640018	553723419	/nfs/dbraw/zinc/72/34/19/553723419.db2.gz	RHFRSDLXHFOXKB-UHFFFAOYSA-N	-2	3	457.360	4.595	50	0		JJAAHL
Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc2[n-]cc(C(=O)N[C@@H]3CCCC[C@H]3C)c(=O)c2c1	ZINC000008813240	554695685	/nfs/dbraw/zinc/69/56/85/554695685.db2.gz	XLZCAPQLVQVESO-JLTOFOAXSA-N	-2	3	488.009	4.599	50	0		JJAAHL
Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc2ncc(C(=O)N[C@@H]3CCCC[C@H]3C)c([O-])c2c1	ZINC000008813240	554695686	/nfs/dbraw/zinc/69/56/86/554695686.db2.gz	XLZCAPQLVQVESO-JLTOFOAXSA-N	-2	3	488.009	4.599	50	0		JJAAHL
COc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)ccc1OCc1ccc(Cl)cc1	ZINC000008996849	554858000	/nfs/dbraw/zinc/85/80/00/554858000.db2.gz	DHGZZMKPLZREAX-UHFFFAOYSA-N	-2	3	454.914	4.582	50	0		JJAAHL
CCOc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)ccc1OC(=O)c1ccccc1Cl	ZINC000019885983	555528864	/nfs/dbraw/zinc/52/88/64/555528864.db2.gz	YLQROOTYQHGHNZ-UHFFFAOYSA-N	-2	3	482.924	4.612	50	0		JJAAHL
CSc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cc(C)ccc3C)cc2)cc1	ZINC000013896651	555644010	/nfs/dbraw/zinc/64/40/10/555644010.db2.gz	JMXJAIJDSCINLS-UHFFFAOYSA-N	-2	3	462.618	4.627	50	0		JJAAHL
Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(c4cc(C)ccc4C)CC3)c(C(=O)[O-])c2)c(C)c1	ZINC000032961638	556578364	/nfs/dbraw/zinc/57/83/64/556578364.db2.gz	WDINAYYVKLBJBS-UHFFFAOYSA-N	-2	3	493.629	4.746	50	0		JJAAHL
CCc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(c4cc(C)ccc4C)CC3)c(C(=O)[O-])c2)cc1	ZINC000032961640	556578372	/nfs/dbraw/zinc/57/83/72/556578372.db2.gz	XLEALGNSYATEJD-UHFFFAOYSA-N	-2	3	493.629	4.691	50	0		JJAAHL
COc1ccc([C@@H]2c3c([n-]nc3-c3ccccc3)C(=O)N2c2ccc(C(=O)[O-])cc2)c(OC)c1	ZINC000008595561	562943927	/nfs/dbraw/zinc/94/39/27/562943927.db2.gz	YMJLVWURSFGNGP-XMMPIXPASA-N	-2	3	455.470	4.542	50	0		JJAAHL
COc1ccc([C@@H]2c3c(n[n-]c3-c3ccccc3)C(=O)N2c2ccc(C(=O)[O-])cc2)c(OC)c1	ZINC000008595561	562943928	/nfs/dbraw/zinc/94/39/28/562943928.db2.gz	YMJLVWURSFGNGP-XMMPIXPASA-N	-2	3	455.470	4.542	50	0		JJAAHL
COC(=O)C[C@@H](c1ccc(OC)cc1OC)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21	ZINC000096113797	569732851	/nfs/dbraw/zinc/73/28/51/569732851.db2.gz	ACOZWWFXOHEARO-FQEVSTJZSA-N	-2	3	476.481	4.583	50	0	biogenic	JJAAHL
COC(=O)C[C@@H](c1ccc(OC)c(OC)c1)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21	ZINC000096115629	569734664	/nfs/dbraw/zinc/73/46/64/569734664.db2.gz	MWZSCIJYLGVTLF-IBGZPJMESA-N	-2	3	476.481	4.583	50	0	biogenic	JJAAHL
COC(=O)C[C@@H](c1cccc(OC)c1OC)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21	ZINC000096116009	569735092	/nfs/dbraw/zinc/73/50/92/569735092.db2.gz	RHDYZGYXXNPEEH-KRWDZBQOSA-N	-2	3	476.481	4.583	50	0	biogenic	JJAAHL
COC(=O)C[C@H](c1cc2cccc(C)c2[nH]c1=O)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21	ZINC000096116112	569735166	/nfs/dbraw/zinc/73/51/66/569735166.db2.gz	LUQLLSCJYWMIQN-GOSISDBHSA-N	-2	3	497.503	4.716	50	0	biogenic	JJAAHL
COC(=O)C[C@@H](c1cc2ccc(C)cc2[nH]c1=O)c1c([O-])ccc2c(=O)c(-c3ccc([O-])cc3)coc21	ZINC000096221473	569738769	/nfs/dbraw/zinc/73/87/69/569738769.db2.gz	WQLNYSJOPXOKPK-FQEVSTJZSA-N	-2	3	497.503	4.716	50	0	biogenic	JJAAHL
O=S(=O)([N-]c1cccc(S(=O)(=O)[N-]c2ccccc2Cl)c1)c1cccc(Cl)c1	ZINC000012605176	195050638	/nfs/dbraw/zinc/05/06/38/195050638.db2.gz	AWPVUXPFKDSYHX-UHFFFAOYSA-N	-2	3	457.360	4.595	50	0		JJAAHL
Cc1ccc([N-]S(=O)(=O)c2ccccc2)cc1S(=O)(=O)[N-]c1cccc(C(F)(F)F)c1	ZINC000012630536	195062460	/nfs/dbraw/zinc/06/24/60/195062460.db2.gz	TXUHBCAYQYEATO-UHFFFAOYSA-N	-2	3	470.494	4.615	50	0		JJAAHL
CC(C)c1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(c4ccccc4)CC3)c(C(=O)[O-])c2)cc1	ZINC000033253094	519838815	/nfs/dbraw/zinc/83/88/15/519838815.db2.gz	HLUPLYQGEOZFDF-UHFFFAOYSA-N	-2	3	479.602	4.636	50	0		JJAAHL
COc1ccc([N-]S(=O)(=O)c2ccc(C)c([N-]S(=O)(=O)c3ccc4ccccc4c3)c2)cc1	ZINC000016131193	524692700	/nfs/dbraw/zinc/69/27/00/524692700.db2.gz	ZMFGQRXADHFELS-UHFFFAOYSA-N	-2	3	482.583	4.758	50	0		JJAAHL
Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCC(Cc4ccccc4)CC3)c(C(=O)[O-])c2)cc1	ZINC000033253341	525607360	/nfs/dbraw/zinc/60/73/60/525607360.db2.gz	GZCRHDSJJXGQRP-UHFFFAOYSA-N	-2	3	464.587	4.953	50	0		JJAAHL
COc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3cc(Cl)ccc3Cl)cc2)cc1	ZINC000000665788	553741958	/nfs/dbraw/zinc/74/19/58/553741958.db2.gz	UDZZVTRETIQSRH-UHFFFAOYSA-N	-2	3	487.386	4.604	50	0		JJAAHL
Cc1cccc([N-]S(=O)(=O)c2ccc(C)c([N-]S(=O)(=O)c3cccc(Br)c3)c2)c1	ZINC000008861539	554758672	/nfs/dbraw/zinc/75/86/72/554758672.db2.gz	IXHJFNVXBXWSOM-UHFFFAOYSA-N	-2	3	495.420	4.668	50	0		JJAAHL
Cc1ccc(O[C@H](C)C(=O)Nc2cc(S(=O)(=O)[N-]c3ccc(Cl)cc3)ccc2[O-])cc1	ZINC000009120255	554912717	/nfs/dbraw/zinc/91/27/17/554912717.db2.gz	YOIKWTIQZVIBMT-OAHLLOKOSA-N	-2	3	460.939	4.561	50	0		JJAAHL
Cc1ccc([N-]S(=O)(=O)c2ccccc2Cl)cc1S(=O)(=O)[N-]c1ccccc1Cl	ZINC000009467553	555244950	/nfs/dbraw/zinc/24/49/50/555244950.db2.gz	BGNPLZHYBOXRMC-UHFFFAOYSA-N	-2	3	471.387	4.903	50	0		JJAAHL
Cc1ccc([N-]S(=O)(=O)c2ccc3ccccc3c2)cc1S(=O)(=O)[N-]c1ccccc1F	ZINC000009491654	555269707	/nfs/dbraw/zinc/26/97/07/555269707.db2.gz	YLMDQLIRDNYQIC-UHFFFAOYSA-N	-2	3	470.547	4.889	50	0		JJAAHL
Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1cccc(OC(=O)c2ccc(C(C)(C)C)cc2)c1	ZINC000019891580	555530493	/nfs/dbraw/zinc/53/04/93/555530493.db2.gz	WJSPDWPMBRHDAG-UHFFFAOYSA-N	-2	3	460.534	4.858	50	0		JJAAHL
Cc1ccccc1-n1c([O-])c([C@@H]2OCc3cnc(C)c([O-])c32)c(=O)n(-c2ccccc2C)c1=S	ZINC000013712380	555589788	/nfs/dbraw/zinc/58/97/88/555589788.db2.gz	ACLCUOBKCUOZME-HSZRJFAPSA-N	-2	3	473.554	4.709	50	0		JJAAHL
Cc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3C)cc2)cc1	ZINC000014186171	555727593	/nfs/dbraw/zinc/72/75/93/555727593.db2.gz	VHXRVYCMGDOADR-UHFFFAOYSA-N	-2	3	450.969	4.558	50	0		JJAAHL
CC[C@@]1(C)Cc2ccccc2-c2nc(SCC(=O)Nc3ccc([O-])c(Cl)c3)[n-]c(=O)c21	ZINC000017196994	556238534	/nfs/dbraw/zinc/23/85/34/556238534.db2.gz	USOGBZFNIPDVMJ-QHCPKHFHSA-N	-2	3	455.967	4.751	50	0		JJAAHL
COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(NC(=O)c2sc(-c3ccccc3)nc2C)c1	ZINC000028841804	556342513	/nfs/dbraw/zinc/34/25/13/556342513.db2.gz	BSEIZCKMUDHPIP-UHFFFAOYSA-N	-2	3	495.582	4.886	50	0		JJAAHL
Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCN(c4cccc(C)c4C)CC3)c(C(=O)[O-])c2)cc1C	ZINC000032961634	556578521	/nfs/dbraw/zinc/57/85/21/556578521.db2.gz	GYVMMBLZUZDBTK-UHFFFAOYSA-N	-2	3	493.629	4.746	50	0		JJAAHL
Cc1cccc(N2CCN(c3ccc([N-]S(=O)(=O)c4c(C)cc(C)cc4C)c(C(=O)[O-])c3)CC2)c1	ZINC000033007120	569615219	/nfs/dbraw/zinc/61/52/19/569615219.db2.gz	GMPAXCWSGZRYTC-UHFFFAOYSA-N	-2	3	493.629	4.746	50	0		JJAAHL
Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(N3CCN(c4ccccc4F)CC3)cc2C(=O)[O-])c(C)c1	ZINC000033007116	569615223	/nfs/dbraw/zinc/61/52/23/569615223.db2.gz	DIGZJHSBNBKOMM-UHFFFAOYSA-N	-2	3	497.592	4.577	50	0		JJAAHL
Cc1cc(C)c(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCN(C3CCCCC3)CC2)cc1C	ZINC000063600965	569615816	/nfs/dbraw/zinc/61/58/16/569615816.db2.gz	JRTGYRZDGJLAMP-UHFFFAOYSA-N	-2	3	485.650	4.566	50	0		JJAAHL
Cc1cccc(N2CCN(c3ccc([N-]S(=O)(=O)c4cccc(C)c4)cc3C(=O)[O-])C[C@H]2C)c1	ZINC000033253546	569621863	/nfs/dbraw/zinc/62/18/63/569621863.db2.gz	KFQUVHSGRHFVEI-HXUWFJFHSA-N	-2	3	479.602	4.518	50	0		JJAAHL
COc1cc(C(=O)[N-]N=c2nc(-c3ccccc3)c3ccc(Cl)cc3[n-]2)cc(OC)c1OC	ZINC000079046859	569706713	/nfs/dbraw/zinc/70/67/13/569706713.db2.gz	FPTZZTSAWTZDAC-UHFFFAOYSA-N	-2	3	464.909	4.733	50	0		JJAAHL
O=S(=O)([N-]c1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2)cc1)c1ccc(Cl)cc1	ZINC000089774659	569719734	/nfs/dbraw/zinc/71/97/34/569719734.db2.gz	XRLVNFFSYKVSEH-UHFFFAOYSA-N	-2	3	457.360	4.595	50	0		JJAAHL
CN1CCN(C(=O)C[C@H](c2c([O-])cc([O-])c3c(=O)cc(-c4ccccc4)oc32)C2CCCCC2)CC1	ZINC000096113730	569732837	/nfs/dbraw/zinc/73/28/37/569732837.db2.gz	CNXCSNQHIWITFF-NRFANRHFSA-N	-2	3	490.600	4.699	50	0	biogenic	JJAAHL
CCOC(=O)[C@]([N-]c1ccccc1Cl)(c1c(C)[n-]n(-c2ccccc2)c1=O)C(F)(F)F	ZINC000097949688	569746897	/nfs/dbraw/zinc/74/68/97/569746897.db2.gz	NIQAFNSCKJJPDN-YLJYHZDGSA-N	-2	3	453.848	4.655	50	0		JJAAHL
O=C(C[C@H](c1ccncc1)c1c([O-])cc([O-])c2c(=O)cc(-c3ccccc3)oc21)N1CCCCC1	ZINC000253412148	570097859	/nfs/dbraw/zinc/09/78/59/570097859.db2.gz	QAKFOYBAZVMBIM-HXUWFJFHSA-N	-2	3	470.525	4.801	50	0		JJAAHL