smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCn1c([O-])c([C@@H]2c3cc([N+](=O)[O-])ccc3Oc3[nH]c(=O)n(CC=C)c(=O)c32)c(=O)[nH]c1=O	ZINC000009233218	519197651	/nfs/dbraw/zinc/19/76/51/519197651.db2.gz	FYDXYXUVXRSMCT-ZDUSSCGKSA-N	-1	0	467.394	1.071	50	30		JDEARM
COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OCC(=O)N[C@H](C(=O)[O-])[C@H](C)O)ccc2C1=O	ZINC000008790846	522822035	/nfs/dbraw/zinc/82/20/35/522822035.db2.gz	JWJGXDRTJUURRC-WPFZVOBASA-N	-1	0	487.461	1.658	50	30	biogenic	JDEARM
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)ccc3C2=O)c(OC)c1OC	ZINC000012885311	523424628	/nfs/dbraw/zinc/42/46/28/523424628.db2.gz	ATJLWONXKUAKEK-APZMTDQGSA-N	-1	0	487.461	1.658	50	30	biogenic	JDEARM
COc1ccc(CCN2C(=NC(=O)CCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OC	ZINC000006498658	554546636	/nfs/dbraw/zinc/54/66/36/554546636.db2.gz	JNVVLYWDBULAQT-PPULCXRISA-N	-1	0	456.542	1.208	50	30		JDEARM
CCNS(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)-c1c(cc(S(=O)(=O)NCC)cc1[N+](=O)[O-])C2=N[O-]	ZINC000006512740	554548946	/nfs/dbraw/zinc/54/89/46/554548946.db2.gz	BIUFZGRRLIGTMW-UHFFFAOYSA-N	-1	0	499.483	1.306	50	30		JDEARM
O=C([O-])[C@@H]1C[C@@H](O)CN1C(=O)COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O	ZINC000008790016	554683080	/nfs/dbraw/zinc/68/30/80/554683080.db2.gz	ITCPJXVUXQJWLA-PORMRSFHSA-N	-1	0	453.403	1.457	50	30	biogenic	JDEARM
COc1ccc(OC)c(/C=C2\Oc3cc(OCC(=O)N[C@@H](CCC(N)=O)C(=O)[O-])ccc3C2=O)c1	ZINC000008790253	554683283	/nfs/dbraw/zinc/68/32/83/554683283.db2.gz	ZJVCVVBWTWNGIY-NAGKPISUSA-N	-1	0	484.461	1.534	50	30	biogenic	JDEARM
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@H](C(=O)[O-])[C@H](C)O)ccc3C2=O)cc1OC	ZINC000008791031	554684202	/nfs/dbraw/zinc/68/42/02/554684202.db2.gz	BTZXOLDTESGUPG-AAADROOOSA-N	-1	0	457.435	1.649	50	30	biogenic	JDEARM
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@H](C(=O)[O-])[C@H](C)O)ccc3C2=O)c(OC)c1	ZINC000012884398	556123945	/nfs/dbraw/zinc/12/39/45/556123945.db2.gz	QPKAPQHTDBQWEC-DGEHBXLQSA-N	-1	0	457.435	1.649	50	30	biogenic	JDEARM
C=CCn1c([O-])c([C@@H]2c3cccc(OC)c3Oc3[nH]c(=O)n(CC=C)c(=O)c32)c(=O)[nH]c1=O	ZINC000016971906	556192240	/nfs/dbraw/zinc/19/22/40/556192240.db2.gz	MDHJKGIFBPZCTM-ZDUSSCGKSA-N	-1	0	452.423	1.171	50	30		JDEARM
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)[C@H](N)CCC(=O)[O-]	ZINC000017161954	556229703	/nfs/dbraw/zinc/22/97/03/556229703.db2.gz	PMBTXCFVSKWSHR-SWVZOXQLSA-N	-1	0	491.581	1.525	50	30		JDEARM
C=CCn1c([O-])c([C@H]2c3cc(Cl)ccc3Oc3[nH]c(=O)n(CC=C)c(=O)c32)c(=O)[nH]c1=O	ZINC000018039717	556279184	/nfs/dbraw/zinc/27/91/84/556279184.db2.gz	ORUXYYBNIUCTSG-CYBMUJFWSA-N	-1	0	456.842	1.404	50	30		JDEARM
C=CCn1c(SCC(=O)N(CC)[C@H]2CCS(=O)(=O)C2)nc2cc(C(=O)[O-])ccc2c1=O	ZINC000013095870	556289007	/nfs/dbraw/zinc/28/90/07/556289007.db2.gz	QSNYWJTVXVZPNJ-AWEZNQCLSA-N	-1	0	465.553	1.408	50	30		JDEARM
COc1ccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)[O-])S2)cc1OS(=O)(=O)c1ccccc1	ZINC000018202433	556309279	/nfs/dbraw/zinc/30/92/79/556309279.db2.gz	CLCAVVWEFYYKRN-MBTVCVBTSA-N	-1	0	463.493	1.859	50	30		JDEARM
N#CCCCS(=O)(=O)c1ccc(C(=O)[N-]S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1	ZINC000065609385	569676356	/nfs/dbraw/zinc/67/63/56/569676356.db2.gz	CYFLNCFGGZBZQK-UHFFFAOYSA-N	-1	0	490.607	1.556	50	30		JDEARM
COc1ccc(S(=O)(=O)[N-]C(=O)c2cc(OC)c(OCC(N)=O)c(OC)c2)c([N+](=O)[O-])c1	ZINC000068705312	569691661	/nfs/dbraw/zinc/69/16/61/569691661.db2.gz	IPVLIUUYTRIGEB-UHFFFAOYSA-N	-1	0	469.428	1.178	50	30		JDEARM
CCOC(=O)[C@@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3ccsc3C(=O)OC)C([O-])=C21	ZINC000100910854	569775355	/nfs/dbraw/zinc/77/53/55/569775355.db2.gz	BXMQOBALVZAYKB-JJRVBVJISA-N	-1	0	494.481	1.509	50	30		JDEARM
COc1ccc(CCN2C(=NC(=O)CCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OC	ZINC000101273069	569788855	/nfs/dbraw/zinc/78/88/55/569788855.db2.gz	JNVVLYWDBULAQT-STPRXIQQSA-N	-1	0	456.542	1.208	50	30		JDEARM
COCCc1noc(CCNC(C)=C2C(=O)C=C3Oc4c(c([O-])c(C)c(O)c4C(C)=O)[C@@]3(C)C2=O)n1	ZINC000253411968	570097796	/nfs/dbraw/zinc/09/77/96/570097796.db2.gz	PLQFGDZCEYLKPB-QAKGTIEWSA-N	-1	0	497.504	1.973	50	30	biogenic	JDEARM
C[C@@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@H]1O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O	ZINC000257355140	570153361	/nfs/dbraw/zinc/15/33/61/570153361.db2.gz	NIKZPECGCSUSBV-AWJHAOCTSA-N	-1	0	464.555	1.796	50	30		JDEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)N[C@H]3CCS(=O)(=O)C3)C1=O)O2	ZINC000263585481	570171066	/nfs/dbraw/zinc/17/10/66/570171066.db2.gz	JDOKAFDCPQDTJQ-PZSITINWSA-N	-1	0	461.492	1.345	50	30		JDEARM
O=[N+]([O-])c1cccc(Nc2nc(NN=Cc3cc([N+](=O)[O-])ccc3[O-])nc(N3CCOCC3)n2)c1	ZINC000334161015	570184754	/nfs/dbraw/zinc/18/47/54/570184754.db2.gz	REKLLDABWDSMDW-CIAFOILYSA-N	-1	0	481.429	1.842	50	30		JDEARM
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000008234383	574412860	/nfs/dbraw/zinc/41/28/60/574412860.db2.gz	NIKZPECGCSUSBV-HMAFJQTKSA-N	-1	0	464.555	1.796	50	30	endogenous,world	JDEARM
N#Cc1c2cc(SCC(=O)[O-])nc(N)c2c(N)nc1N1CCN(S(=O)(=O)c2ccccc2)CC1	ZINC000003444829	194326632	/nfs/dbraw/zinc/32/66/32/194326632.db2.gz	ZNMLUYFTQXYPQG-UHFFFAOYSA-N	-1	0	499.578	1.353	50	30		JDEARM
CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)o1	ZINC000096234493	130001374	/nfs/dbraw/zinc/00/13/74/130001374.db2.gz	DLJDVPLIAFSYKE-GZTJUZNOSA-N	-1	0	476.511	1.925	50	30		JDEARM
COCCN1C(=O)C(=O)C(=C([O-])c2cccc(S(=O)(=O)N(C)C)c2)[C@@]12c1ccccc1N(C)C2=O	ZINC000102566691	130212457	/nfs/dbraw/zinc/21/24/57/130212457.db2.gz	FKRFRXGHUWPPQD-BOAGOGTPSA-N	-1	0	499.545	1.136	50	30		JDEARM
C=CCOc1ccc(-c2nc3s/c(=C4/c5ccccc5N(CC(=O)[O-])C4=O)c(=O)n3n2)cc1	ZINC000016736636	519009577	/nfs/dbraw/zinc/00/95/77/519009577.db2.gz	NFVOIAXBQATYEN-HNENSFHCSA-N	-1	0	460.471	1.732	50	30		JDEARM
CCCCOc1cccc(N2/C(=N/C(=O)COCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000009423228	520901932	/nfs/dbraw/zinc/90/19/32/520901932.db2.gz	FDWWTQNDNPQMBC-SBOQUQFBSA-N	-1	0	456.542	1.568	50	30		JDEARM
COc1cc(/C=C2/Oc3cc(OCC(=O)N[C@@H](CO)C(=O)[O-])ccc3C2=O)cc(OC)c1OC	ZINC000008876816	521952183	/nfs/dbraw/zinc/95/21/83/521952183.db2.gz	YXIMFFGOFWKLQE-CVBXNJQQSA-N	-1	0	473.434	1.269	50	30	biogenic	JDEARM
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](CCC(N)=O)C(=O)[O-])ccc3C2=O)cc1OC	ZINC000008790738	523424921	/nfs/dbraw/zinc/42/49/21/523424921.db2.gz	FOBAFZXIVFAJRI-OBLBUWMUSA-N	-1	0	484.461	1.534	50	30	biogenic	JDEARM
COc1ccc(/C=C2\Oc3cc(OCC(=O)N4C[C@@H](O)C[C@H]4C(=O)[O-])ccc3C2=O)c(OC)c1	ZINC000008790255	523425915	/nfs/dbraw/zinc/42/59/15/523425915.db2.gz	KDTVAWRBRULBLS-BHNAJFRASA-N	-1	0	469.446	1.745	50	30	biogenic	JDEARM
CC(=O)N[C@@H](CCCNC(N)=NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2)C(=O)[O-]	ZINC000002560337	554236053	/nfs/dbraw/zinc/23/60/53/554236053.db2.gz	DFRJUCRLHBFCFW-KRWDZBQOSA-N	-1	0	482.603	1.678	50	30		JDEARM
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@H](C(=O)[O-])[C@H](C)O)ccc3C2=O)c(OC)c1OC	ZINC000008790222	554683277	/nfs/dbraw/zinc/68/32/77/554683277.db2.gz	ATJLWONXKUAKEK-GIDXQBGWSA-N	-1	0	487.461	1.658	50	30	biogenic	JDEARM
COc1cc(/C=C2/Oc3cc(OCC(=O)N[C@H](C(=O)[O-])[C@H](C)O)ccc3C2=O)cc(OC)c1OC	ZINC000008876718	554771847	/nfs/dbraw/zinc/77/18/47/554771847.db2.gz	DQLYNGNINHYVRH-DQQCOSJWSA-N	-1	0	487.461	1.658	50	30	biogenic	JDEARM
NC(=S)n1[n-]c(-c2ccc([N+](=O)[O-])cc2)c(N=Nc2ccccc2C(=O)N2CCOCC2)c1=O	ZINC000008935223	554830021	/nfs/dbraw/zinc/83/00/21/554830021.db2.gz	RAEHDEFGSQCMHW-HKOYGPOVSA-N	-1	0	481.494	1.325	50	30		JDEARM
Oc1c(I)cc(I)cc1CN=Nc1nnn[n-]1	ZINC000013562078	555496153	/nfs/dbraw/zinc/49/61/53/555496153.db2.gz	ACMCKBOGSOTXJG-QDEBKDIKSA-N	-1	0	455.985	1.561	50	30		JDEARM
C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(OC)c(C(=O)N2CCOCC2)c1	ZINC000013568859	555507552	/nfs/dbraw/zinc/50/75/52/555507552.db2.gz	ANKSYDQYGLONKM-UHFFFAOYSA-N	-1	0	459.524	1.884	50	30		JDEARM
COc1c(I)cc(I)cc1CN=Nc1nnn[n-]1	ZINC000013577254	555517139	/nfs/dbraw/zinc/51/71/39/555517139.db2.gz	QYZDAOHUFSJMDS-QCDXTXTGSA-N	-1	0	470.012	1.864	50	30		JDEARM
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)ccc3C2=O)cc1OC	ZINC000012881398	556123719	/nfs/dbraw/zinc/12/37/19/556123719.db2.gz	BTZXOLDTESGUPG-RTZJGYNKSA-N	-1	0	457.435	1.649	50	30	biogenic	JDEARM
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](C(=O)[O-])[C@H](C)O)ccc3C2=O)cc1OC	ZINC000012881402	556123777	/nfs/dbraw/zinc/12/37/77/556123777.db2.gz	BTZXOLDTESGUPG-NDFRZNTCSA-N	-1	0	457.435	1.649	50	30	biogenic	JDEARM
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@H](C(=O)[O-])[C@@H](C)O)ccc3C2=O)c(OC)c1	ZINC000012884393	556124014	/nfs/dbraw/zinc/12/40/14/556124014.db2.gz	QPKAPQHTDBQWEC-MFHHVWQYSA-N	-1	0	457.435	1.649	50	30	biogenic	JDEARM
COc1ccc(/C=C2\Oc3cc(OCC(=O)N4C[C@@H](O)C[C@H]4C(=O)[O-])ccc3C2=O)cc1OC	ZINC000012886528	556124584	/nfs/dbraw/zinc/12/45/84/556124584.db2.gz	HMDKXOPIHITFPB-OKWAMDAMSA-N	-1	0	469.446	1.745	50	30	biogenic	JDEARM
CN(C)S(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)-c1c(cc(S(=O)(=O)N(C)C)cc1[N+](=O)[O-])C2=N[O-]	ZINC000026570495	556257077	/nfs/dbraw/zinc/25/70/77/556257077.db2.gz	NOKSDVLLKCUHAQ-UHFFFAOYSA-N	-1	0	499.483	1.211	50	30		JDEARM
C=CCn1c([O-])c([C@@H]2c3cc(Cl)ccc3Oc3[nH]c(=O)n(CC=C)c(=O)c32)c(=O)[nH]c1=O	ZINC000018039715	556279116	/nfs/dbraw/zinc/27/91/16/556279116.db2.gz	ORUXYYBNIUCTSG-ZDUSSCGKSA-N	-1	0	456.842	1.404	50	30		JDEARM
CCOC(=O)[C@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3ccsc3C(=O)OC)C([O-])=C21	ZINC000100910849	569775362	/nfs/dbraw/zinc/77/53/62/569775362.db2.gz	BXMQOBALVZAYKB-ZQIUZPCESA-N	-1	0	494.481	1.509	50	30		JDEARM
C=CCn1c([O-])c(C2=NN(C(=O)CC)[C@@H](c3ccc(OC)c(OC)c3OC)C2)c(=O)[nH]c1=O	ZINC000101764754	569803898	/nfs/dbraw/zinc/80/38/98/569803898.db2.gz	JQYGHBIBWLZJOJ-CQSZACIVSA-N	-1	0	458.471	1.542	50	30		JDEARM
COCCN1C(=O)C(=O)C(=C([O-])c2ccc(S(=O)(=O)N(C)C)cc2)[C@@]12c1ccccc1N(C)C2=O	ZINC000102869051	569825766	/nfs/dbraw/zinc/82/57/66/569825766.db2.gz	RFMCWWPEFDJWBQ-BOAGOGTPSA-N	-1	0	499.545	1.136	50	30		JDEARM
CCOC(=O)[C@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3ccsc3C(=O)OC)C([O-])=C21	ZINC000221544544	569883763	/nfs/dbraw/zinc/88/37/63/569883763.db2.gz	BXMQOBALVZAYKB-CPUCHLNUSA-N	-1	0	494.481	1.509	50	30		JDEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NC[C@@H](O)COC(C)C)C1=O)O2	ZINC000253410188	570097605	/nfs/dbraw/zinc/09/76/05/570097605.db2.gz	MXSPKSJRMKVBJZ-IPVIRMMMSA-N	-1	0	459.495	1.944	50	30	biogenic	JDEARM
C=CCN1C(=O)/C(=C/c2cc(OC)c(OCC(=O)[O-])cc2Br)C(=O)NC1=S	ZINC000002996479	194197845	/nfs/dbraw/zinc/19/78/45/194197845.db2.gz	ZGUBJISTOHDQEU-BJMVGYQFSA-N	-1	0	455.286	1.734	50	30		JDEARM
Cc1c(NC(=S)NN=C2c3ccccc3N(CC(=O)[O-])C2=O)c(=O)n(-c2ccccc2)n1C	ZINC000003181569	194235276	/nfs/dbraw/zinc/23/52/76/194235276.db2.gz	HTGJVVAEMTWDHI-LYBHJNIJSA-N	-1	0	464.507	1.606	50	30		JDEARM
COCCN1C(=O)C(=O)C(=C([O-])c2ccc3c(c2)OCCO3)[C@]12c1ccccc1N(C)C2=O	ZINC000102562374	130210066	/nfs/dbraw/zinc/21/00/66/130210066.db2.gz	QTOZEXZMHYHOKZ-ICDFRGRZSA-N	-1	0	450.447	1.657	50	30		JDEARM
CC(=O)Nc1ccc(S(=O)(=O)Oc2cccc(/C=N/N=C3\NC(=O)[C@@H](CC(=O)[O-])S3)c2)cc1	ZINC000016115106	519732084	/nfs/dbraw/zinc/73/20/84/519732084.db2.gz	VJRQRCQLTFCTFJ-LASGFXPTSA-N	-1	0	490.519	1.809	50	30		JDEARM
CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(/C=N/N=C3\NC(=O)[C@H](CC(=O)[O-])S3)cc2)cc1	ZINC000016115310	519732346	/nfs/dbraw/zinc/73/23/46/519732346.db2.gz	QNKYBOBXGBOWNM-RYFGYPJOSA-N	-1	0	490.519	1.809	50	30		JDEARM
CCCCOc1cccc(N2/C(=N/C(=O)COCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000009423230	520902678	/nfs/dbraw/zinc/90/26/78/520902678.db2.gz	FDWWTQNDNPQMBC-WZHXCRBMSA-N	-1	0	456.542	1.568	50	30		JDEARM
CCCCOc1cccc(N2/C(=N/C(=O)COCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000009423229	520903859	/nfs/dbraw/zinc/90/38/59/520903859.db2.gz	FDWWTQNDNPQMBC-SFJAUFLASA-N	-1	0	456.542	1.568	50	30		JDEARM
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)ccc3C2=O)c(OC)c1	ZINC000008790203	523425671	/nfs/dbraw/zinc/42/56/71/523425671.db2.gz	QPKAPQHTDBQWEC-RZWPWYQZSA-N	-1	0	457.435	1.649	50	30	biogenic	JDEARM
COC(=O)[C@H](NC(=O)N=S(=O)([O-])c1ccc(CN2C(=O)N[C@@H](C(C)C)C2=O)cc1)C(C)C	ZINC000016033860	523913203	/nfs/dbraw/zinc/91/32/03/523913203.db2.gz	ZGOMJDFCMUUEFC-JKSUJKDBSA-N	-1	0	468.532	1.357	50	30		JDEARM
COc1ccc(OC)c(/C=C2\Oc3cc(OCC(=O)N[C@H](C(=O)[O-])[C@@H](C)O)ccc3C2=O)c1	ZINC000012883631	524800332	/nfs/dbraw/zinc/80/03/32/524800332.db2.gz	VDKXCDZBUZPRRR-MLKOFBSYSA-N	-1	0	457.435	1.649	50	30	biogenic	JDEARM
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)c4ccc(C#N)cc4)[C@H]3SC2)s1	ZINC000002805521	554356095	/nfs/dbraw/zinc/35/60/95/554356095.db2.gz	YEYBDZYMVCDODX-CXAGYDPISA-N	-1	0	473.561	1.863	50	30		JDEARM
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)[O-]	ZINC000006507057	554547850	/nfs/dbraw/zinc/54/78/50/554547850.db2.gz	APGDTXUMTIZLCJ-ZREJNZRDSA-N	-1	0	460.523	1.973	50	30		JDEARM
COc1ccc(S(=O)(=O)Oc2cccc(/C=N/N=C3\NC(=O)[C@H](CC(=O)[O-])S3)c2)cc1	ZINC000006645346	554557751	/nfs/dbraw/zinc/55/77/51/554557751.db2.gz	QGRISHUEGBRCRW-YODDIOPGSA-N	-1	0	463.493	1.859	50	30		JDEARM
NC(N)=NS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2-3)cc1	ZINC000023234587	556033115	/nfs/dbraw/zinc/03/31/15/556033115.db2.gz	SKKKORIHNQTGBV-UHFFFAOYSA-N	-1	0	456.505	1.661	50	30		JDEARM
COc1ccc(S(=O)(=O)Oc2cccc(/C=N/N=C3\NC(=O)[C@@H](CC(=O)[O-])S3)c2)cc1	ZINC000016115818	556126907	/nfs/dbraw/zinc/12/69/07/556126907.db2.gz	QGRISHUEGBRCRW-MBTVCVBTSA-N	-1	0	463.493	1.859	50	30		JDEARM
C=CCn1c(SCC(=O)N(CC)[C@@H]2CCS(=O)(=O)C2)nc2cc(C(=O)[O-])ccc2c1=O	ZINC000013095869	556289003	/nfs/dbraw/zinc/28/90/03/556289003.db2.gz	QSNYWJTVXVZPNJ-CQSZACIVSA-N	-1	0	465.553	1.408	50	30		JDEARM
COC(=O)c1ccc(C(F)(F)F)nc1S(=O)([O-])=NC(=O)Nc1nc(OC)cc(OC)n1	ZINC000031490224	556397797	/nfs/dbraw/zinc/39/77/97/556397797.db2.gz	DTVOKYWXACGVGO-UHFFFAOYSA-N	-1	0	465.366	1.409	50	30	in-vitro	JDEARM
Cc1cc(=O)[n-]c(SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c1C#N	ZINC000032950562	556566146	/nfs/dbraw/zinc/56/61/46/556566146.db2.gz	HELGOEZIAHZCSY-UHFFFAOYSA-N	-1	0	482.971	1.960	50	30		JDEARM
C=CCOc1ccc(-c2nnc(CCC(=O)NCCCN3CCOCC3)c(=O)[n-]2)cc1OC	ZINC000034766206	569658421	/nfs/dbraw/zinc/65/84/21/569658421.db2.gz	PEVWOSFPMQPNKQ-UHFFFAOYSA-N	-1	0	457.531	1.589	50	30		JDEARM
CCOC(=O)[C@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3ccsc3C(=O)OC)C([O-])=C21	ZINC000100910852	569775412	/nfs/dbraw/zinc/77/54/12/569775412.db2.gz	BXMQOBALVZAYKB-VBQJREDUSA-N	-1	0	494.481	1.509	50	30		JDEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NC[C@@H]3CCS(=O)(=O)C3)C1=O)O2	ZINC000253414681	570098687	/nfs/dbraw/zinc/09/86/87/570098687.db2.gz	YFHOVBQFVZDGRN-IOHINAGISA-N	-1	0	475.519	1.593	50	30	biogenic	JDEARM
C[C@@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O[C@H]1O[C@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O	ZINC000257355142	570153386	/nfs/dbraw/zinc/15/33/86/570153386.db2.gz	NIKZPECGCSUSBV-SJWWJNMCSA-N	-1	0	464.555	1.796	50	30		JDEARM
COC(=O)c1cccc(C)c1S(=O)([O-])=NC(=O)Nc1nc(OCC(F)(F)F)nc(N(C)C)n1	ZINC000002384331	194160461	/nfs/dbraw/zinc/16/04/61/194160461.db2.gz	IMEVJVISCHQJRM-UHFFFAOYSA-N	-1	0	492.436	1.689	50	30	in-vitro	JDEARM
COCCN1C(=O)C(=O)C(=C([O-])c2ccc3c(c2)OCCO3)[C@@]12c1ccccc1N(C)C2=O	ZINC000102562384	130210061	/nfs/dbraw/zinc/21/00/61/130210061.db2.gz	QTOZEXZMHYHOKZ-BOAGOGTPSA-N	-1	0	450.447	1.657	50	30		JDEARM
CCOc1cc([N+](=O)[O-])cc(C=NN=c2nc(N3CCOCC3)[nH]c(N3CCOCC3)n2)c1[O-]	ZINC000036046705	520788189	/nfs/dbraw/zinc/78/81/89/520788189.db2.gz	KHNQXYZAXDZJCK-FYJGNVAPSA-N	-1	0	474.478	1.003	50	30		JDEARM
COc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)[O-])S2)cc(I)c1OC	ZINC000009678571	521986625	/nfs/dbraw/zinc/98/66/25/521986625.db2.gz	OXGROZNJWUEFJI-WTSVEOLSSA-N	-1	0	463.253	1.705	50	30		JDEARM
COc1ccc(/C=C2\Oc3cc(OCC(=O)N4C[C@H](O)C[C@H]4C(=O)[O-])ccc3C2=O)cc1OC	ZINC000012886534	523425562	/nfs/dbraw/zinc/42/55/62/523425562.db2.gz	HMDKXOPIHITFPB-NEHBBNHLSA-N	-1	0	469.446	1.745	50	30	biogenic	JDEARM
COc1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)[O-])S2)cc1OS(=O)(=O)c1ccccc1	ZINC000016115022	523441786	/nfs/dbraw/zinc/44/17/86/523441786.db2.gz	CLCAVVWEFYYKRN-YODDIOPGSA-N	-1	0	463.493	1.859	50	30		JDEARM
COC(=O)[C@H](NC(=O)N=S(=O)([O-])c1ccc(CN2C(=O)N[C@H](C(C)C)C2=O)cc1)C(C)C	ZINC000016033862	523913081	/nfs/dbraw/zinc/91/30/81/523913081.db2.gz	ZGOMJDFCMUUEFC-HZPDHXFCSA-N	-1	0	468.532	1.357	50	30		JDEARM
COc1nc(N=NCc2cc([N+](=O)[O-])cc(Br)c2[O-])nc(N2CCOCC2)n1	ZINC000015162336	524978422	/nfs/dbraw/zinc/97/84/22/524978422.db2.gz	UXRUUNPHQZSJGX-CAOOACKPSA-N	-1	0	454.241	1.539	50	30		JDEARM
O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1I	ZINC000009309499	527571235	/nfs/dbraw/zinc/57/12/35/527571235.db2.gz	SEFFVZPDQCIKRS-ZSPRGJAKSA-N	-1	0	494.332	1.757	50	30		JDEARM
O=C([O-])CCC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1I	ZINC000009309500	527571771	/nfs/dbraw/zinc/57/17/71/527571771.db2.gz	SEFFVZPDQCIKRS-GHBQHLJCSA-N	-1	0	494.332	1.757	50	30		JDEARM
Nc1nnnn1/N=C/c1cc(I)cc(I)c1[O-]	ZINC000013562077	527579604	/nfs/dbraw/zinc/57/96/04/527579604.db2.gz	ZPMUNXWASIAWLZ-KGVSQERTSA-N	-1	0	455.985	1.052	50	30		JDEARM
COc1cccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](CCC(N)=O)C(=O)[O-])ccc3C2=O)c1	ZINC000008790061	554683034	/nfs/dbraw/zinc/68/30/34/554683034.db2.gz	LFWBWQDMIALNPV-KCBNLNMNSA-N	-1	0	454.435	1.525	50	30	biogenic	JDEARM
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@H](CC(N)=O)C(=O)[O-])ccc3C2=O)cc1OC	ZINC000008790466	554683789	/nfs/dbraw/zinc/68/37/89/554683789.db2.gz	XVBRJEUIARTSIU-XXZGICNZSA-N	-1	0	470.434	1.144	50	30	biogenic	JDEARM
COc1ccc(OC)c(/C=C2\Oc3cc(OCC(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)ccc3C2=O)c1	ZINC000008791246	554684454	/nfs/dbraw/zinc/68/44/54/554684454.db2.gz	VDKXCDZBUZPRRR-RTZJGYNKSA-N	-1	0	457.435	1.649	50	30	biogenic	JDEARM
O=C1[N-]C(=O)C(=NNc2ccc(Cl)c(S(=O)(=O)Nc3ccccc3Cl)c2)C(=O)N1	ZINC000009507734	555292655	/nfs/dbraw/zinc/29/26/55/555292655.db2.gz	INZRHGSVWGRHBM-UHFFFAOYSA-N	-1	0	456.267	1.928	50	30		JDEARM
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@H](C(=O)[O-])[C@@H](C)O)ccc3C2=O)c(OC)c1OC	ZINC000012882227	556123701	/nfs/dbraw/zinc/12/37/01/556123701.db2.gz	ATJLWONXKUAKEK-SWPSSXATSA-N	-1	0	487.461	1.658	50	30	biogenic	JDEARM
COc1ccc(OC)c(/C=C2\Oc3cc(OCC(=O)N[C@@H](C(=O)[O-])[C@H](C)O)ccc3C2=O)c1	ZINC000012886149	556124655	/nfs/dbraw/zinc/12/46/55/556124655.db2.gz	VDKXCDZBUZPRRR-NDFRZNTCSA-N	-1	0	457.435	1.649	50	30	biogenic	JDEARM
COc1cc(/C=C2/Oc3cc(OCC(=O)N4C[C@@H](O)C[C@H]4C(=O)[O-])ccc3C2=O)cc(OC)c1OC	ZINC000012889983	556124968	/nfs/dbraw/zinc/12/49/68/556124968.db2.gz	SGQQUYRWRQAOJN-DYOCLRICSA-N	-1	0	499.472	1.754	50	30	biogenic	JDEARM
COc1cc(/C=C2/Oc3cc(OCC(=O)N[C@H](C(=O)[O-])[C@@H](C)O)ccc3C2=O)cc(OC)c1OC	ZINC000012889976	556124982	/nfs/dbraw/zinc/12/49/82/556124982.db2.gz	DQLYNGNINHYVRH-HURHDQFNSA-N	-1	0	487.461	1.658	50	30	biogenic	JDEARM
C=CCn1c([O-])c([C@@H]2c3cc(OC)ccc3Oc3[nH]c(=O)n(CC=C)c(=O)c32)c(=O)[nH]c1=O	ZINC000017027482	556206902	/nfs/dbraw/zinc/20/69/02/556206902.db2.gz	DYUOWVJBQWZNPU-AWEZNQCLSA-N	-1	0	452.423	1.171	50	30		JDEARM
CCOc1cc([N+](=O)[O-])cc(C=NN=c2nc(N3CCCC3)[nH]c(N3CCOCC3)n2)c1[O-]	ZINC000027471217	556279410	/nfs/dbraw/zinc/27/94/10/556279410.db2.gz	RZIMAEGMUSAFBT-FYJGNVAPSA-N	-1	0	458.479	1.767	50	30		JDEARM
COc1ccc(CCN2C(=NC(=O)CCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@H]32)cc1OC	ZINC000101273067	569788815	/nfs/dbraw/zinc/78/88/15/569788815.db2.gz	JNVVLYWDBULAQT-ZVBNFSSVSA-N	-1	0	456.542	1.208	50	30		JDEARM
C=CCn1c([O-])c(C2=NN(C(=O)CC)[C@H](c3ccc(OC)c(OC)c3OC)C2)c(=O)[nH]c1=O	ZINC000101764750	569803775	/nfs/dbraw/zinc/80/37/75/569803775.db2.gz	JQYGHBIBWLZJOJ-AWEZNQCLSA-N	-1	0	458.471	1.542	50	30		JDEARM
C=CCn1c([O-])c(C2=NN(C(=O)CC)[C@H](c3cc(OC)c(OC)c(OC)c3)C2)c(=O)[nH]c1=O	ZINC000101764741	569803975	/nfs/dbraw/zinc/80/39/75/569803975.db2.gz	HYDUGRPOEAZEAC-AWEZNQCLSA-N	-1	0	458.471	1.542	50	30		JDEARM
O=C([N-]S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1)C1CCN(S(=O)(=O)c2cccnc2)CC1	ZINC000040129913	569817085	/nfs/dbraw/zinc/81/70/85/569817085.db2.gz	GFQDPPIWOWVIKA-UHFFFAOYSA-N	-1	0	468.513	1.877	50	30		JDEARM
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)C([O-])=C(c1cnc2cc([N+](=O)[O-])ccc2n1)[N+](=O)[O-]	ZINC000104162238	569842231	/nfs/dbraw/zinc/84/22/31/569842231.db2.gz	SQXBZYUJOGQUTM-INIZCTEOSA-N	-1	0	451.311	1.843	50	30		JDEARM
O=C([O-])c1cccc(-c2ccc(C=NN=c3nc(N4CCOCC4)[nH]c(N4CCOCC4)n3)o2)c1	ZINC000252621346	570087324	/nfs/dbraw/zinc/08/73/24/570087324.db2.gz	MWEFVOVTAZZKIH-UHFFFAOYSA-N	-1	0	479.497	1.949	50	30		JDEARM
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)[O-]	ZINC000253498240	570100553	/nfs/dbraw/zinc/10/05/53/570100553.db2.gz	APGDTXUMTIZLCJ-YNEMPBNPSA-N	-1	0	460.523	1.973	50	30		JDEARM
C[C@@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)[C@H](N)CCC(=O)[O-]	ZINC000253502214	570102631	/nfs/dbraw/zinc/10/26/31/570102631.db2.gz	PMBTXCFVSKWSHR-ICZLWVIXSA-N	-1	0	491.581	1.525	50	30		JDEARM
C=CCn1c([O-])c([C@H]2c3cc([N+](=O)[O-])ccc3Oc3[nH]c(=O)n(CC=C)c(=O)c32)c(=O)[nH]c1=O	ZINC000009233221	519197072	/nfs/dbraw/zinc/19/70/72/519197072.db2.gz	FYDXYXUVXRSMCT-CYBMUJFWSA-N	-1	0	467.394	1.071	50	30		JDEARM
CCCCOc1cccc(N2/C(=N/C(=O)COCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000009423231	520903815	/nfs/dbraw/zinc/90/38/15/520903815.db2.gz	FDWWTQNDNPQMBC-HCKAZOGZSA-N	-1	0	456.542	1.568	50	30		JDEARM
Cc1cc(C)c(S(=O)(=O)N=C(N)NCCC[C@H](NC(=O)OC(C)(C)C)C(=O)[O-])c(C)c1	ZINC000015721284	524312013	/nfs/dbraw/zinc/31/20/13/524312013.db2.gz	QXWQVNSGMVITAR-HNNXBMFYSA-N	-1	0	456.565	1.963	50	30		JDEARM
COc1ccc(S(=O)(=O)Oc2ccc(/C=N\N=C3/NC(=O)[C@@H](CC(=O)[O-])S3)cc2OC)cc1	ZINC000033497996	525091028	/nfs/dbraw/zinc/09/10/28/525091028.db2.gz	QGXSDPKZGFGEDP-LASGFXPTSA-N	-1	0	493.519	1.868	50	30		JDEARM
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)c4ccc(C#N)cc4)[C@@H]3SC2)s1	ZINC000002805520	554356115	/nfs/dbraw/zinc/35/61/15/554356115.db2.gz	YEYBDZYMVCDODX-DYVFJYSZSA-N	-1	0	473.561	1.863	50	30		JDEARM
COc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)[O-])S2)cc(I)c1OC	ZINC000006603397	554556402	/nfs/dbraw/zinc/55/64/02/554556402.db2.gz	OXGROZNJWUEFJI-JIURPICXSA-N	-1	0	463.253	1.705	50	30		JDEARM
O=C([O-])[C@@H]1C[C@H](O)CN1C(=O)COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O	ZINC000008790017	554683064	/nfs/dbraw/zinc/68/30/64/554683064.db2.gz	ITCPJXVUXQJWLA-WXMXIRKHSA-N	-1	0	453.403	1.457	50	30	biogenic	JDEARM
COc1cccc(/C=C2\Oc3cc(OCC(=O)N[C@H](CC(N)=O)C(=O)[O-])ccc3C2=O)c1OC	ZINC000008790037	554683101	/nfs/dbraw/zinc/68/31/01/554683101.db2.gz	FMOAXLGTXJKOCG-OADJVDCOSA-N	-1	0	470.434	1.144	50	30	biogenic	JDEARM
COc1ccc(OC)c(/C=C2\Oc3cc(OCC(=O)N[C@H](CC(N)=O)C(=O)[O-])ccc3C2=O)c1	ZINC000008791145	554684234	/nfs/dbraw/zinc/68/42/34/554684234.db2.gz	QETZSUDKXBUOGJ-VCDYGYSOSA-N	-1	0	470.434	1.144	50	30	biogenic	JDEARM
COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OCC(=O)N[C@@H](CO)C(=O)[O-])ccc2C1=O	ZINC000008791152	554684239	/nfs/dbraw/zinc/68/42/39/554684239.db2.gz	JJBAFDBNFJPFKG-MLTJAMEPSA-N	-1	0	473.434	1.269	50	30	biogenic	JDEARM
CN(C)c1nc(=NN=Cc2cc([N+](=O)[O-])cc(Br)c2[O-])nc(N2CCOCC2)[nH]1	ZINC000008872865	554769752	/nfs/dbraw/zinc/76/97/52/554769752.db2.gz	GYYDHBHHAYTNPC-GIJQJNRQSA-N	-1	0	467.284	1.597	50	30		JDEARM
C=CCn1c([O-])c([C@H]2c3cc(OC)ccc3Oc3[nH]c(=O)n(CC=C)c(=O)c32)c(=O)[nH]c1=O	ZINC000013817363	555629734	/nfs/dbraw/zinc/62/97/34/555629734.db2.gz	DYUOWVJBQWZNPU-CQSZACIVSA-N	-1	0	452.423	1.171	50	30		JDEARM
O=C([O-])C[C@H]1S/C(=N/N=C/c2ccc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)NC1=O	ZINC000015857628	556025192	/nfs/dbraw/zinc/02/51/92/556025192.db2.gz	OZLGBWRKGBTNBY-GDXCHIGESA-N	-1	0	478.464	1.759	50	30		JDEARM
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)[C@@H](N)CCC(=O)[O-]	ZINC000012879156	556122721	/nfs/dbraw/zinc/12/27/21/556122721.db2.gz	PMBTXCFVSKWSHR-XNLKTXQHSA-N	-1	0	491.581	1.525	50	30	biogenic	JDEARM
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@H](CC(N)=O)C(=O)[O-])ccc3C2=O)c(OC)c1	ZINC000012884457	556124374	/nfs/dbraw/zinc/12/43/74/556124374.db2.gz	XYKJTDUIRIHHPG-WUBXBPHZSA-N	-1	0	470.434	1.144	50	30	biogenic	JDEARM
C=CCn1c([O-])c([C@H]2c3cccc(OC)c3Oc3[nH]c(=O)n(CC=C)c(=O)c32)c(=O)[nH]c1=O	ZINC000016971912	556192251	/nfs/dbraw/zinc/19/22/51/556192251.db2.gz	MDHJKGIFBPZCTM-CYBMUJFWSA-N	-1	0	452.423	1.171	50	30		JDEARM
COc1cccc(N2C(=O)/C(=C/c3ccc(CN(CCC#N)S(C)(=O)=O)o3)C(=O)[N-]C2=S)c1	ZINC000008452546	569591076	/nfs/dbraw/zinc/59/10/76/569591076.db2.gz	VTTSPDHJTJWVCE-LDADJPATSA-N	-1	0	488.547	1.795	50	30		JDEARM
CCN(CC)S(=O)(=O)c1ccc(C(C#N)=C([O-])c2ccc(S(=O)(=O)N(C)C)o2)nc1	ZINC000062581265	569611841	/nfs/dbraw/zinc/61/18/41/569611841.db2.gz	RUVXRTKLUZJQRI-CQSZACIVSA-N	-1	0	454.530	1.445	50	30		JDEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NC[C@H](O)COC(C)C)C1=O)O2	ZINC000253410186	570097527	/nfs/dbraw/zinc/09/75/27/570097527.db2.gz	MXSPKSJRMKVBJZ-IMZFIRDPSA-N	-1	0	459.495	1.944	50	30	biogenic	JDEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCC(=O)NCCC(=O)[O-])C1=O)O2	ZINC000253412187	570097873	/nfs/dbraw/zinc/09/78/73/570097873.db2.gz	QDQKPMVKDKYAQJ-OBZJUVQRSA-N	-1	0	486.477	1.139	50	30	biogenic	JDEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NC[C@H]3CCS(=O)(=O)C3)C1=O)O2	ZINC000253414682	570098626	/nfs/dbraw/zinc/09/86/26/570098626.db2.gz	YFHOVBQFVZDGRN-NZGBIPBJSA-N	-1	0	475.519	1.593	50	30	biogenic	JDEARM
CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3)C2=O)o1	ZINC000096234492	130001364	/nfs/dbraw/zinc/00/13/64/130001364.db2.gz	HHHZEBLNWSRPQE-SFQUDFHCSA-N	-1	0	458.521	1.786	50	30		JDEARM
COCCN1C(=O)C(=O)C(=C([O-])c2cccc(S(=O)(=O)N(C)C)c2)[C@]12c1ccccc1N(C)C2=O	ZINC000102566681	130212464	/nfs/dbraw/zinc/21/24/64/130212464.db2.gz	FKRFRXGHUWPPQD-ICDFRGRZSA-N	-1	0	499.545	1.136	50	30		JDEARM
COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OCC(=O)N[C@H](C(=O)[O-])[C@@H](C)O)ccc2C1=O	ZINC000012884651	522817405	/nfs/dbraw/zinc/81/74/05/522817405.db2.gz	JWJGXDRTJUURRC-YQSNXOCJSA-N	-1	0	487.461	1.658	50	30	biogenic	JDEARM
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](CO)C(=O)[O-])ccc3C2=O)c(OC)c1OC	ZINC000008790076	523424329	/nfs/dbraw/zinc/42/43/29/523424329.db2.gz	HMAQFQXXMUZTIU-VHXYRJIDSA-N	-1	0	473.434	1.269	50	30	biogenic	JDEARM
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](CC(N)=O)C(=O)[O-])ccc3C2=O)c(OC)c1	ZINC000008790753	523425579	/nfs/dbraw/zinc/42/55/79/523425579.db2.gz	XYKJTDUIRIHHPG-WXRNRBFESA-N	-1	0	470.434	1.144	50	30	biogenic	JDEARM
COc1ccc(S(=O)(=O)N=C(N)NCCC[C@H](NC(=O)OCc2ccccc2)C(=O)[O-])cc1	ZINC000015721686	524996813	/nfs/dbraw/zinc/99/68/13/524996813.db2.gz	CWDYHQWQSRMGDY-SFHVURJKSA-N	-1	0	478.527	1.448	50	30		JDEARM
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)c4ccc(C#N)cc4)[C@H]3SC2)s1	ZINC000002805519	526382656	/nfs/dbraw/zinc/38/26/56/526382656.db2.gz	YEYBDZYMVCDODX-SUMWQHHRSA-N	-1	0	473.561	1.863	50	30		JDEARM
NC(=O)CC[C@H](NC(=O)COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O)C(=O)[O-]	ZINC000012883683	526876572	/nfs/dbraw/zinc/87/65/72/526876572.db2.gz	WDROCGVNOVXGFX-CPIUSTHESA-N	-1	0	468.418	1.245	50	30	biogenic	JDEARM
O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1I	ZINC000009309501	527571076	/nfs/dbraw/zinc/57/10/76/527571076.db2.gz	SEFFVZPDQCIKRS-XURMGJQESA-N	-1	0	494.332	1.757	50	30		JDEARM
Cc1ccnc([N-]S(=O)(=O)c2ccc(NC3=CC(=O)C(=NNC(=N)N)c4ccccc43)cc2)n1	ZINC000005345244	554488593	/nfs/dbraw/zinc/48/85/93/554488593.db2.gz	INJGAFYTGQKNKA-RRAHZORUSA-N	-1	0	476.522	1.809	50	30		JDEARM
COc1ccc(CCN2C(=NC(=O)CCC(=O)[O-])S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OC	ZINC000006498657	554546760	/nfs/dbraw/zinc/54/67/60/554546760.db2.gz	JNVVLYWDBULAQT-WSPIIWQJSA-N	-1	0	456.542	1.208	50	30		JDEARM
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)[C@H](N)CCC(=O)[O-]	ZINC000008788986	554680980	/nfs/dbraw/zinc/68/09/80/554680980.db2.gz	WVMBRFIOGDMYRA-HQSOFLCSSA-N	-1	0	489.565	1.301	50	30	biogenic	JDEARM
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](CCC(N)=O)C(=O)[O-])ccc3C2=O)c(OC)c1	ZINC000008790313	554683606	/nfs/dbraw/zinc/68/36/06/554683606.db2.gz	GMRLPDIERZAFRS-WMEYIKMASA-N	-1	0	484.461	1.534	50	30	biogenic	JDEARM
COc1ccc(OC)c(/C=C2\Oc3cc(OCC(=O)N[C@H](C(=O)[O-])[C@H](C)O)ccc3C2=O)c1	ZINC000008790520	554683732	/nfs/dbraw/zinc/68/37/32/554683732.db2.gz	VDKXCDZBUZPRRR-AAADROOOSA-N	-1	0	457.435	1.649	50	30	biogenic	JDEARM
Cc1ccc(NN=C2C(=O)[N-]C(=O)NC2=O)cc1S(=O)(=O)Nc1ccc(Br)cc1	ZINC000009282988	555053181	/nfs/dbraw/zinc/05/31/81/555053181.db2.gz	UFUVJVMRUHEFMW-UHFFFAOYSA-N	-1	0	480.300	1.692	50	30		JDEARM
N#Cc1c(=O)[n-]c(SCC(=O)NCc2ccc(S(N)(=O)=O)cc2)nc1-c1ccccc1	ZINC000019957075	555572074	/nfs/dbraw/zinc/57/20/74/555572074.db2.gz	NBXUVPQDNAFKMX-UHFFFAOYSA-N	-1	0	455.521	1.364	50	30		JDEARM
COc1ccc(NC(C)=O)cc1S(=O)(=O)[N-]c1cccc(S(=O)(=O)N=C2CCCN2)c1	ZINC000023409542	556052140	/nfs/dbraw/zinc/05/21/40/556052140.db2.gz	XVQAZMOMUSBIMS-UHFFFAOYSA-N	-1	0	466.541	1.925	50	30		JDEARM
COc1ccc(OC)c(/C=C2\Oc3cc(OCC(=O)N[C@@H](CC(N)=O)C(=O)[O-])ccc3C2=O)c1	ZINC000012881755	556123736	/nfs/dbraw/zinc/12/37/36/556123736.db2.gz	QETZSUDKXBUOGJ-ASTMVQESSA-N	-1	0	470.434	1.144	50	30	biogenic	JDEARM
COc1ccc(/C=C2\Oc3cc(OCC(=O)N4C[C@H](O)C[C@H]4C(=O)[O-])ccc3C2=O)c(OC)c1	ZINC000012882482	556123980	/nfs/dbraw/zinc/12/39/80/556123980.db2.gz	KDTVAWRBRULBLS-CNMYIDGVSA-N	-1	0	469.446	1.745	50	30	biogenic	JDEARM
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](C(=O)[O-])[C@H](C)O)ccc3C2=O)c(OC)c1OC	ZINC000012885318	556124286	/nfs/dbraw/zinc/12/42/86/556124286.db2.gz	ATJLWONXKUAKEK-BXBKELKXSA-N	-1	0	487.461	1.658	50	30	biogenic	JDEARM
COc1cc(CN=Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)ccc1OCC(=O)[O-]	ZINC000008694771	569593272	/nfs/dbraw/zinc/59/32/72/569593272.db2.gz	TXTCOQKRDYICES-LPYMAVHISA-N	-1	0	457.491	1.226	50	30		JDEARM
CCN(CC)S(=O)(=O)c1ccc(C(C#N)=C([O-])c2ccc(S(=O)(=O)N(C)C)o2)nc1	ZINC000062581268	569611878	/nfs/dbraw/zinc/61/18/78/569611878.db2.gz	RUVXRTKLUZJQRI-AWEZNQCLSA-N	-1	0	454.530	1.445	50	30		JDEARM
Nc1nnnn1N=Cc1cc(I)cc(I)c1[O-]	ZINC000252642756	570090670	/nfs/dbraw/zinc/09/06/70/570090670.db2.gz	ZPMUNXWASIAWLZ-UHFFFAOYSA-N	-1	0	455.985	1.052	50	30		JDEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCS(=O)(=O)N(C)C)C1=O)O2	ZINC000253414436	570098542	/nfs/dbraw/zinc/09/85/42/570098542.db2.gz	XMILROJUQFJZLW-QMUTUGEISA-N	-1	0	478.523	1.050	50	30	biogenic	JDEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCC(=O)N3CCCC3)C1=O)O2	ZINC000253414216	570098548	/nfs/dbraw/zinc/09/85/48/570098548.db2.gz	WUMZZUJSINPTIB-JYFCICGUSA-N	-1	0	454.479	1.781	50	30	biogenic	JDEARM
N#Cc1ccccc1S(=O)(=O)NCC(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	ZINC000003434684	194323695	/nfs/dbraw/zinc/32/36/95/194323695.db2.gz	KGMMBRIOMWNZTH-UHFFFAOYSA-N	-1	0	472.508	1.066	50	30		JDEARM
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)[O-]	ZINC000003881478	194366504	/nfs/dbraw/zinc/36/65/04/194366504.db2.gz	APGDTXUMTIZLCJ-CGVGKPPMSA-N	-1	0	460.523	1.973	50	30	investigational	JDEARM
C=CCNC(=O)NC(=O)COC(=O)c1ccc(OC)c(S(=O)(=O)[N-]c2ccc(C)cc2)c1	ZINC000009613482	518906339	/nfs/dbraw/zinc/90/63/39/518906339.db2.gz	JLIQEGYEBFCEOJ-UHFFFAOYSA-N	-1	0	461.496	1.973	50	30		JDEARM
COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)[N-]c2cccc(S(=O)(=O)N=C3CCCN3)c2)c1	ZINC000016152921	521982077	/nfs/dbraw/zinc/98/20/77/521982077.db2.gz	CFVPFASYCOAYIG-UHFFFAOYSA-N	-1	0	495.535	1.531	50	30		JDEARM
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@H](C(=O)[O-])[C@@H](C)O)ccc3C2=O)cc1OC	ZINC000012885254	523424609	/nfs/dbraw/zinc/42/46/09/523424609.db2.gz	BTZXOLDTESGUPG-MLKOFBSYSA-N	-1	0	457.435	1.649	50	30	biogenic	JDEARM
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](CC(N)=O)C(=O)[O-])ccc3C2=O)cc1OC	ZINC000012885898	523424973	/nfs/dbraw/zinc/42/49/73/523424973.db2.gz	XVBRJEUIARTSIU-CPIUSTHESA-N	-1	0	470.434	1.144	50	30	biogenic	JDEARM
COC(=O)[C@@H](NC(=O)N=S(=O)([O-])c1ccc(CN2C(=O)N[C@H](C(C)C)C2=O)cc1)C(C)C	ZINC000016033861	523603270	/nfs/dbraw/zinc/60/32/70/523603270.db2.gz	ZGOMJDFCMUUEFC-CVEARBPZSA-N	-1	0	468.532	1.357	50	30		JDEARM
CC(=O)Nc1ccc(S(=O)(=O)Oc2cccc(/C=N/N=C3\NC(=O)[C@H](CC(=O)[O-])S3)c2)cc1	ZINC000005456242	554491300	/nfs/dbraw/zinc/49/13/00/554491300.db2.gz	VJRQRCQLTFCTFJ-RYFGYPJOSA-N	-1	0	490.519	1.809	50	30		JDEARM
O=C([O-])Cc1sc(NN=Cc2ccc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)nc1O	ZINC000006975126	554562879	/nfs/dbraw/zinc/56/28/79/554562879.db2.gz	OZLGBWRKGBTNBY-RPJLVFAOSA-N	-1	0	478.464	1.759	50	30		JDEARM
COc1ccc(/C=C2\Oc3cc(OCC(=O)N4C[C@@H](O)C[C@H]4C(=O)[O-])ccc3C2=O)c(OC)c1OC	ZINC000008790548	554683761	/nfs/dbraw/zinc/68/37/61/554683761.db2.gz	CVGWRXFABVNKOQ-IEJLTUSISA-N	-1	0	499.472	1.754	50	30	biogenic	JDEARM
COc1ccc(OC)c(/C=C2\Oc3cc(OCC(=O)N4C[C@@H](O)C[C@H]4C(=O)[O-])ccc3C2=O)c1	ZINC000008970980	554843673	/nfs/dbraw/zinc/84/36/73/554843673.db2.gz	PFFHOOZDXSMZIP-LPIDPBJCSA-N	-1	0	469.446	1.745	50	30	biogenic	JDEARM
CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1[N-]S(=O)(=O)c1cccc(C#N)c1	ZINC000009491648	555269575	/nfs/dbraw/zinc/26/95/75/555269575.db2.gz	WPEAGSKWZYUFHX-UHFFFAOYSA-N	-1	0	451.526	1.779	50	30		JDEARM
N#Cc1c2cc(SCC(=O)[O-])nc(N)c2c(N)nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1	ZINC000023486805	556075268	/nfs/dbraw/zinc/07/52/68/556075268.db2.gz	IATCOQLNZPBWKW-UHFFFAOYSA-N	-1	0	493.549	1.893	50	30		JDEARM
COc1cc(/C=C2/Oc3cc(OCC(=O)N4C[C@H](O)C[C@H]4C(=O)[O-])ccc3C2=O)cc(OC)c1OC	ZINC000012889991	556125022	/nfs/dbraw/zinc/12/50/22/556125022.db2.gz	SGQQUYRWRQAOJN-AJUSDVRASA-N	-1	0	499.472	1.754	50	30	biogenic	JDEARM
CCOc1ccc(N2C(=O)[N-]C(=O)C(=NNc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1	ZINC000013118516	556331114	/nfs/dbraw/zinc/33/11/14/556331114.db2.gz	QGOROCNAPGLUCE-LGUFXXKBSA-N	-1	0	462.466	1.934	50	30		JDEARM
COc1cc(CN=Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)ccc1OCC(=O)[O-]	ZINC000008694788	569593332	/nfs/dbraw/zinc/59/33/32/569593332.db2.gz	MQIUHMJXLPCPGS-OEAKJJBVSA-N	-1	0	471.518	1.617	50	30		JDEARM
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)C([O-])=C(c1cnc2cc([N+](=O)[O-])ccc2n1)[N+](=O)[O-]	ZINC000104162241	569842292	/nfs/dbraw/zinc/84/22/92/569842292.db2.gz	SQXBZYUJOGQUTM-MRXNPFEDSA-N	-1	0	451.311	1.843	50	30		JDEARM
C=CCOc1ccc(-c2nc3sc(=C4c5ccccc5N(CC(=O)[O-])C4=O)c(=O)n3n2)cc1	ZINC000252477403	570081530	/nfs/dbraw/zinc/08/15/30/570081530.db2.gz	NFVOIAXBQATYEN-UHFFFAOYSA-N	-1	0	460.471	1.732	50	30		JDEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCN3CCCC3=O)C1=O)O2	ZINC000253396895	570096007	/nfs/dbraw/zinc/09/60/07/570096007.db2.gz	BHRRFSPCTLTUPO-JYFCICGUSA-N	-1	0	454.479	1.781	50	30	biogenic	JDEARM
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)[C@H](N)CCC(=O)[O-]	ZINC000253502216	570102592	/nfs/dbraw/zinc/10/25/92/570102592.db2.gz	PMBTXCFVSKWSHR-OJLWVEQISA-N	-1	0	491.581	1.525	50	30		JDEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)N[C@@H]3CCS(=O)(=O)C3)C1=O)O2	ZINC000263585480	570171111	/nfs/dbraw/zinc/17/11/11/570171111.db2.gz	JDOKAFDCPQDTJQ-ALAPIAKZSA-N	-1	0	461.492	1.345	50	30		JDEARM
CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(/C=N/N=C3\NC(=O)[C@@H](CC(=O)[O-])S3)cc2)cc1	ZINC000016115308	519732249	/nfs/dbraw/zinc/73/22/49/519732249.db2.gz	QNKYBOBXGBOWNM-LASGFXPTSA-N	-1	0	490.519	1.809	50	30		JDEARM
COc1ccc(S(=O)(=O)Oc2ccc(/C=N\N=C3/NC(=O)[C@H](CC(=O)[O-])S3)cc2OC)cc1	ZINC000033497998	525091507	/nfs/dbraw/zinc/09/15/07/525091507.db2.gz	QGXSDPKZGFGEDP-RYFGYPJOSA-N	-1	0	493.519	1.868	50	30		JDEARM
O=C([O-])c1cccc(-c2ccc(C=NN=c3nc(N4CCOCC4)[nH]c(N4CCOCC4)n3)o2)c1	ZINC000009296499	526387620	/nfs/dbraw/zinc/38/76/20/526387620.db2.gz	MWEFVOVTAZZKIH-BUVRLJJBSA-N	-1	0	479.497	1.949	50	30		JDEARM
O=C([O-])CCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1I	ZINC000009309502	527571472	/nfs/dbraw/zinc/57/14/72/527571472.db2.gz	SEFFVZPDQCIKRS-GXWWUJSJSA-N	-1	0	494.332	1.757	50	30		JDEARM
Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)c4ccc(C#N)cc4)[C@@H]3SC2)s1	ZINC000002805518	554356122	/nfs/dbraw/zinc/35/61/22/554356122.db2.gz	YEYBDZYMVCDODX-GUYCJALGSA-N	-1	0	473.561	1.863	50	30		JDEARM
COc1ccc(/C=C2\Oc3cc(OCC(=O)N4C[C@H](O)C[C@H]4C(=O)[O-])ccc3C2=O)c(OC)c1OC	ZINC000008790546	554683694	/nfs/dbraw/zinc/68/36/94/554683694.db2.gz	CVGWRXFABVNKOQ-HFJBFSCWSA-N	-1	0	499.472	1.754	50	30	biogenic	JDEARM
COc1ccc(OC)c(/C=C2\Oc3cc(OCC(=O)N4C[C@H](O)C[C@H]4C(=O)[O-])ccc3C2=O)c1	ZINC000008791249	554684433	/nfs/dbraw/zinc/68/44/33/554684433.db2.gz	PFFHOOZDXSMZIP-ZATYUONESA-N	-1	0	469.446	1.745	50	30	biogenic	JDEARM
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](C(=O)[O-])[C@H](C)O)ccc3C2=O)c(OC)c1	ZINC000012882093	556123679	/nfs/dbraw/zinc/12/36/79/556123679.db2.gz	QPKAPQHTDBQWEC-BFFUFPRDSA-N	-1	0	457.435	1.649	50	30	biogenic	JDEARM
C=CCCOc1ccc(-c2nnc(CCC(=O)N3CCN(CC(=O)N4CCCC4)CC3)c(=O)[n-]2)cc1	ZINC000034764252	569658233	/nfs/dbraw/zinc/65/82/33/569658233.db2.gz	MPDKZAOALYDQPU-UHFFFAOYSA-N	-1	0	494.596	1.898	50	30		JDEARM
CCOC(=O)[C@@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3ccsc3C(=O)OC)C([O-])=C21	ZINC000100910851	569775400	/nfs/dbraw/zinc/77/54/00/569775400.db2.gz	BXMQOBALVZAYKB-GRDNDAEWSA-N	-1	0	494.481	1.509	50	30		JDEARM
C=CCn1c([O-])c(C2=NN(C(=O)CC)[C@@H](c3cc(OC)c(OC)c(OC)c3)C2)c(=O)[nH]c1=O	ZINC000101764744	569803851	/nfs/dbraw/zinc/80/38/51/569803851.db2.gz	HYDUGRPOEAZEAC-CQSZACIVSA-N	-1	0	458.471	1.542	50	30		JDEARM
COCCN1C(=O)C(=O)C(=C([O-])c2ccc(S(=O)(=O)N(C)C)cc2)[C@]12c1ccccc1N(C)C2=O	ZINC000102869048	569825740	/nfs/dbraw/zinc/82/57/40/569825740.db2.gz	RFMCWWPEFDJWBQ-ICDFRGRZSA-N	-1	0	499.545	1.136	50	30		JDEARM
CCOC(=O)[C@@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3ccsc3C(=O)OC)C([O-])=C21	ZINC000221544495	569883724	/nfs/dbraw/zinc/88/37/24/569883724.db2.gz	BXMQOBALVZAYKB-CKEIUWERSA-N	-1	0	494.481	1.509	50	30		JDEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCC(=O)NCC(C)C)C1=O)O2	ZINC000253397078	570096028	/nfs/dbraw/zinc/09/60/28/570096028.db2.gz	BJHITRCPHLGZID-JYFCICGUSA-N	-1	0	456.495	1.930	50	30	biogenic	JDEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCNc3ncnn3C)C1=O)O2	ZINC000253403153	570096906	/nfs/dbraw/zinc/09/69/06/570096906.db2.gz	GYSGSJWLAVHMDZ-FWRIEMNASA-N	-1	0	467.482	1.399	50	30	biogenic	JDEARM
COCn1ncnc1NCCNC(C)=C1C(=O)C=C2Oc3c(c([O-])c(C)c(O)c3C(C)=O)[C@@]2(C)C1=O	ZINC000253409842	570097609	/nfs/dbraw/zinc/09/76/09/570097609.db2.gz	MNPASJNGPKCJEW-VXZGYFJVSA-N	-1	0	497.508	1.466	50	30	biogenic	JDEARM
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCc3ncn(C)n3)C1=O)O2	ZINC000253414195	570098551	/nfs/dbraw/zinc/09/85/51/570098551.db2.gz	WSWZOPOTWHCFLM-LJJIPZOBSA-N	-1	0	452.467	1.529	50	30	biogenic	JDEARM
C[C@@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2O[C@H]1O[C@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O	ZINC000257355141	570153370	/nfs/dbraw/zinc/15/33/70/570153370.db2.gz	NIKZPECGCSUSBV-RDIXFKRFSA-N	-1	0	464.555	1.796	50	30		JDEARM