smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2CCOCCO)cc1	ZINC000102553316	130204587	/nfs/dbraw/zinc/20/45/87/130204587.db2.gz	UPIWUONHDMTUHS-WOOAAIBNSA-N	0	1	470.434	1.812	50	30		JDEAMN
COc1ccc([C@@H]2C(C(=O)c3cnc(C)nc3C)C(=O)C(=O)N2CCN2CCOCC2)cc1	ZINC000102748208	130288578	/nfs/dbraw/zinc/28/85/78/130288578.db2.gz	IZKKFNFKGMBWGK-JBCNATCCSA-N	0	1	452.511	1.856	50	30		JDEAMN
C=CCn1c2ccccc2n(Cc2ccc(C(=O)NCCN3CCN(C)CC3)cc2)c(=O)c1=O	ZINC000033272782	519265487	/nfs/dbraw/zinc/26/54/87/519265487.db2.gz	NUKIVKTZGPCZFM-UHFFFAOYSA-N	0	1	461.566	1.375	50	30		JDEAMN
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@]12c1ccccc1N(C)C2=O	ZINC000020442021	521755958	/nfs/dbraw/zinc/75/59/58/521755958.db2.gz	ZLYKZRUKWAWILB-VWLOTQADSA-N	0	1	463.490	1.728	50	30		JDEAMN
COCCn1c(NN=Cc2cc(Br)ccc2OC)nc2c1c(=O)[nH]c(=O)n2C	ZINC000009014555	522069036	/nfs/dbraw/zinc/06/90/36/522069036.db2.gz	IWGUWYNDPOSMSB-DJKKODMXSA-N	0	1	451.281	1.287	50	30		JDEAMN
CN1CCN([C@H](CNC(=O)C(=O)Nc2ccccc2C#N)c2ccc3c(c2)CCCN3C)CC1	ZINC000022735074	523920575	/nfs/dbraw/zinc/92/05/75/523920575.db2.gz	GEHBFSSBJARATF-XMMPIXPASA-N	0	1	460.582	1.984	50	30		JDEAMN
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@]23C(=O)N(C)c2ccccc23)o1	ZINC000020392326	526024745	/nfs/dbraw/zinc/02/47/45/526024745.db2.gz	KGSHTPOYBNBDCD-XMMPIXPASA-N	0	1	451.479	1.629	50	30		JDEAMN
Cn1c2nc(NN=Cc3ccccc3O)n(C[C@H](O)COc3ccccc3)c2c(=O)[nH]c1=O	ZINC000006444805	527122016	/nfs/dbraw/zinc/12/20/16/527122016.db2.gz	HTRIETJBTOLKLR-QCXKMSLLSA-N	0	1	450.455	1.015	50	30		JDEAMN
CN(C)S(=O)(=O)c1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)cc1	ZINC000000905912	553838141	/nfs/dbraw/zinc/83/81/41/553838141.db2.gz	GAUNUDAEQXEYGI-JOCHJYFZSA-N	0	1	499.589	1.847	50	30		JDEAMN
CCNS(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)-c1c(cc(S(=O)(=O)NCC)cc1[N+](=O)[O-])C2=NO	ZINC000006512740	554548947	/nfs/dbraw/zinc/54/89/47/554548947.db2.gz	BIUFZGRRLIGTMW-UHFFFAOYSA-N	0	1	499.483	1.306	50	30		JDEAMN
CN(C)c1nc(=NN=Cc2cc(I)ccc2O)nc(N2CCOCC2)[nH]1	ZINC000008872815	554769579	/nfs/dbraw/zinc/76/95/79/554769579.db2.gz	KYRFUICWENRKHD-VCHYOVAHSA-N	0	1	469.287	1.530	50	30		JDEAMN
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccncc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	ZINC000013683805	555577544	/nfs/dbraw/zinc/57/75/44/555577544.db2.gz	HPVALBPFJLASCI-HXUWFJFHSA-N	0	1	451.479	1.779	50	30		JDEAMN
COc1ccc([C@@H]2C(C(=O)c3c(C)nn(C)c3C)C(=O)C(=O)N2CCN2CCOCC2)cc1	ZINC000013730917	555603486	/nfs/dbraw/zinc/60/34/86/555603486.db2.gz	YALCHKIPUIMCQC-OAQYLSRUSA-N	0	1	454.527	1.956	50	30		JDEAMN
CCc1cccc(OC[C@@H](O)Cn2c(NN=Cc3cccnc3)nc3c2c(=O)[nH]c(=O)n3C)c1	ZINC000010274038	555669703	/nfs/dbraw/zinc/66/97/03/555669703.db2.gz	JVOPHGXSSLOAMQ-KRWDZBQOSA-N	0	1	463.498	1.267	50	30		JDEAMN
CCc1cccc(OC[C@@H](O)Cn2c(NN=Cc3ccc(O)cc3O)nc3c2c(=O)[nH]c(=O)n3C)c1	ZINC000010274046	555669725	/nfs/dbraw/zinc/66/97/25/555669725.db2.gz	JKQQHSVDSOCHNW-KRWDZBQOSA-N	0	1	494.508	1.283	50	30		JDEAMN
COCCN1C(=O)C(=O)C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(O)c(OC)c1	ZINC000016956653	556187537	/nfs/dbraw/zinc/18/75/37/556187537.db2.gz	NQWUGIUIHQRAEC-FQEVSTJZSA-N	0	1	490.534	1.876	50	30		JDEAMN
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]([NH3+])CCC(=O)[O-]	ZINC000017161954	556229705	/nfs/dbraw/zinc/22/97/05/556229705.db2.gz	PMBTXCFVSKWSHR-SWVZOXQLSA-N	0	1	491.581	1.525	50	30		JDEAMN
C=C[C@@](C)(O)CN1CCN(Cc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)co2)CC1	ZINC000034677898	569642330	/nfs/dbraw/zinc/64/23/30/569642330.db2.gz	RGQARZGQJVFDOE-XMMPIXPASA-N	0	1	457.550	1.831	50	30		JDEAMN
N#CCCCS(=O)(=O)c1ccc(C(=O)[N-]S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1	ZINC000065609385	569676357	/nfs/dbraw/zinc/67/63/57/569676357.db2.gz	CYFLNCFGGZBZQK-UHFFFAOYSA-N	0	1	490.607	1.556	50	30		JDEAMN
C#CCN1c2cc3c(cc2[C@@]2(CC(=O)Nc4c2c(C)nn4-c2ncnc4nc[nH]c42)C1=O)OCCO3	ZINC000095472255	569723564	/nfs/dbraw/zinc/72/35/64/569723564.db2.gz	FWNIEGNBIGKBDI-XMMPIXPASA-N	0	1	482.460	1.876	50	30		JDEAMN
C=CCOC[C@H](O)CN(CCN1CCOCC1)Cc1c(-c2ccccc2)noc1N1CCOCC1	ZINC000036249786	569758147	/nfs/dbraw/zinc/75/81/47/569758147.db2.gz	YYWGMTFGSUUVAD-HSZRJFAPSA-N	0	1	486.613	1.876	50	30		JDEAMN
CCOC(=O)[C@@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3ccsc3C(=O)OC)C(=O)[C@H]21	ZINC000100910854	569775356	/nfs/dbraw/zinc/77/53/56/569775356.db2.gz	BXMQOBALVZAYKB-JJRVBVJISA-N	0	1	494.481	1.509	50	30		JDEAMN
CCOC(=O)[C@@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3ccsc3C(=O)OC)C(=O)C21	ZINC000100910854	569775357	/nfs/dbraw/zinc/77/53/57/569775357.db2.gz	BXMQOBALVZAYKB-JJRVBVJISA-N	0	1	494.481	1.509	50	30		JDEAMN
CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCC(=O)NCc3nc(C)no3)C1=O)O2	ZINC000253407784	570097290	/nfs/dbraw/zinc/09/72/90/570097290.db2.gz	KEHOPCNCFBFMNR-GOOYREHVSA-N	0	1	496.476	1.166	50	30	biogenic	JDEAMN
COCCc1noc(CCNC(C)=C2C(=O)C=C3Oc4c(c(O)c(C)c(O)c4C(C)=O)[C@@]3(C)C2=O)n1	ZINC000253411968	570097798	/nfs/dbraw/zinc/09/77/98/570097798.db2.gz	PLQFGDZCEYLKPB-QAKGTIEWSA-N	0	1	497.504	1.973	50	30	biogenic	JDEAMN
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	570171067	/nfs/dbraw/zinc/17/10/67/570171067.db2.gz	JDOKAFDCPQDTJQ-PZSITINWSA-N	0	1	461.492	1.345	50	30		JDEAMN
CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCCN(Cc3ccc(C#N)cc3)CC2)C1=O	ZINC000021405725	195300992	/nfs/dbraw/zinc/30/09/92/195300992.db2.gz	YBHZMIZHQRUWSR-SANMLTNESA-N	0	1	474.565	1.954	50	30		JDEAMN
CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)o1	ZINC000096234493	130001376	/nfs/dbraw/zinc/00/13/76/130001376.db2.gz	DLJDVPLIAFSYKE-GZTJUZNOSA-N	0	1	476.511	1.925	50	30		JDEAMN
O=C(c1ccc2c(c1)OCCO2)C1C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(O)c1	ZINC000102547749	130201391	/nfs/dbraw/zinc/20/13/91/130201391.db2.gz	PXFICWDYVTYNPI-HOGKFDNTSA-N	0	1	466.490	1.917	50	30		JDEAMN
COCCN1C(=O)C(=O)C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(O)c(OC)c1	ZINC000102589158	130218235	/nfs/dbraw/zinc/21/82/35/130218235.db2.gz	PMZOKMVHUDYXQA-NHFXJNLRSA-N	0	1	490.534	1.719	50	30		JDEAMN
COc1ccc([C@@H]2C(C(=O)c3c(C)nn(C)c3C)C(=O)C(=O)N2CCN2CCOCC2)cc1	ZINC000102735907	130280646	/nfs/dbraw/zinc/28/06/46/130280646.db2.gz	QQHMAGCMWOMHHV-JBCNATCCSA-N	0	1	454.527	1.799	50	30		JDEAMN
COC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)c1C	ZINC000102860654	130331546	/nfs/dbraw/zinc/33/15/46/130331546.db2.gz	WDRQMZZNDBTTGJ-ASBZNUFUSA-N	0	1	468.510	1.567	50	30		JDEAMN
CC(C)OC[C@@H](O)Cn1c(NN=Cc2cc(Br)ccc2O)nc2c1c(=O)[nH]c(=O)n2C	ZINC000005313420	519772544	/nfs/dbraw/zinc/77/25/44/519772544.db2.gz	GDLAONRFGAEGDX-WKDSQPHHSA-N	0	1	495.334	1.123	50	30		JDEAMN
COC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)c1C	ZINC000004040194	524020962	/nfs/dbraw/zinc/02/09/62/524020962.db2.gz	HSOGQOHAPPJRHW-HXUWFJFHSA-N	0	1	468.510	1.724	50	30		JDEAMN
Cc1ccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@]23c2ccccc2N(C)C3=O)o1	ZINC000009437312	525945881	/nfs/dbraw/zinc/94/58/81/525945881.db2.gz	WSTFPQIOKUJFST-BAVOEBSPSA-N	0	1	465.506	1.863	50	30		JDEAMN
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@]23C(=O)N(C)c2ccccc23)o1	ZINC000020392329	526023887	/nfs/dbraw/zinc/02/38/87/526023887.db2.gz	KGSHTPOYBNBDCD-DEOSSOPVSA-N	0	1	451.479	1.629	50	30		JDEAMN
Nc1ncnc2c1nc(NN=Cc1ccccc1OCc1ccccc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000009886207	527576245	/nfs/dbraw/zinc/57/62/45/527576245.db2.gz	AUVIRAFZUOZRQR-PIKVZPQASA-N	0	1	491.508	1.045	50	30		JDEAMN
Cn1c2nc(NN=Cc3ccccc3O)n(C[C@H](O)COc3ccc(Cl)cc3)c2c(=O)[nH]c1=O	ZINC000005351535	554488941	/nfs/dbraw/zinc/48/89/41/554488941.db2.gz	KMXPTQJKYPBUBR-CJEGQJQSSA-N	0	1	484.900	1.668	50	30		JDEAMN
COC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)c1C	ZINC000008860133	554756531	/nfs/dbraw/zinc/75/65/31/554756531.db2.gz	RHUUMFHIFADVFN-HXUWFJFHSA-N	0	1	468.510	1.724	50	30		JDEAMN
COc1ccc(OC[C@@H](O)Cn2c(NN=Cc3ccccc3O)nc3c2c(=O)[nH]c(=O)n3C)cc1	ZINC000008935129	554829940	/nfs/dbraw/zinc/82/99/40/554829940.db2.gz	PYFCSWYUEDBLJX-OWLNGIFZSA-N	0	1	480.481	1.023	50	30		JDEAMN
Cc1ccccc1OC[C@H](O)Cn1c(NN=Cc2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C	ZINC000008973257	554844552	/nfs/dbraw/zinc/84/45/52/554844552.db2.gz	PCAFSROOGQQYQQ-JKHIYUEESA-N	0	1	464.482	1.323	50	30		JDEAMN
COc1c(I)cc(I)cc1CN=Nc1nn[nH]n1	ZINC000013577254	555517145	/nfs/dbraw/zinc/51/71/45/555517145.db2.gz	QYZDAOHUFSJMDS-QCDXTXTGSA-N	0	1	470.012	1.864	50	30		JDEAMN
COc1cccc([C@H]2C(C(=O)c3c(C)nn(C)c3C)C(=O)C(=O)N2CCN2CCOCC2)c1	ZINC000013720045	555595887	/nfs/dbraw/zinc/59/58/87/555595887.db2.gz	MQPJMBJOLAOROI-NRFANRHFSA-N	0	1	454.527	1.956	50	30		JDEAMN
COc1ccc([C@H]2C(C(=O)c3c(C)nn(C)c3C)C(=O)C(=O)N2CCN2CCOCC2)cc1	ZINC000013730914	555603392	/nfs/dbraw/zinc/60/33/92/555603392.db2.gz	YALCHKIPUIMCQC-NRFANRHFSA-N	0	1	454.527	1.956	50	30		JDEAMN
CCc1cccc(OC[C@H](O)Cn2c(NN=Cc3ccc(O)cc3O)nc3c2c(=O)[nH]c(=O)n3C)c1	ZINC000010274044	555669645	/nfs/dbraw/zinc/66/96/45/555669645.db2.gz	JKQQHSVDSOCHNW-QGZVFWFLSA-N	0	1	494.508	1.283	50	30		JDEAMN
COCCN1C(=O)C(=O)C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(O)c(OC)c1	ZINC000016956654	556187528	/nfs/dbraw/zinc/18/75/28/556187528.db2.gz	NQWUGIUIHQRAEC-HXUWFJFHSA-N	0	1	490.534	1.876	50	30		JDEAMN
COCCN1C(=O)C(=O)C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1cccc(O)c1	ZINC000016971232	556192184	/nfs/dbraw/zinc/19/21/84/556192184.db2.gz	BBCUZOZMMPKKJX-LJQANCHMSA-N	0	1	460.508	1.867	50	30		JDEAMN
COCCN1C(=O)C(=O)C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(O)cc1	ZINC000017208537	556241421	/nfs/dbraw/zinc/24/14/21/556241421.db2.gz	UHQMEQUQIFOOPR-IBGZPJMESA-N	0	1	460.508	1.867	50	30		JDEAMN
COCCN1C(=O)C(=O)C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(O)cc1	ZINC000017208540	556241487	/nfs/dbraw/zinc/24/14/87/556241487.db2.gz	UHQMEQUQIFOOPR-LJQANCHMSA-N	0	1	460.508	1.867	50	30		JDEAMN
CN(C)S(=O)(=O)c1cc2c(c([N+](=O)[O-])c1)-c1c(cc(S(=O)(=O)N(C)C)cc1[N+](=O)[O-])C2=NO	ZINC000026570495	556257082	/nfs/dbraw/zinc/25/70/82/556257082.db2.gz	NOKSDVLLKCUHAQ-UHFFFAOYSA-N	0	1	499.483	1.211	50	30		JDEAMN
N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)NCC2(N3CCOCC3)CCCCC2)CC1	ZINC000013120999	556335612	/nfs/dbraw/zinc/33/56/12/556335612.db2.gz	MGUWZZOFOCKPJE-UHFFFAOYSA-N	0	1	489.642	1.016	50	30		JDEAMN
COCCn1c(NN=Cc2cc(Br)ccc2OC)nc2c1c(=O)[nH]c(=O)n2C	ZINC000008661025	569592543	/nfs/dbraw/zinc/59/25/43/569592543.db2.gz	IWGUWYNDPOSMSB-UHFFFAOYSA-N	0	1	451.281	1.287	50	30		JDEAMN
C=CCOC[C@@H](O)CN1CCO[C@H](CN2CCCN(C(=O)Cc3ccc(OC)cc3)CC2)C1	ZINC000034691617	569646072	/nfs/dbraw/zinc/64/60/72/569646072.db2.gz	ONZXTMHZOMBZQE-LADGPHEKSA-N	0	1	461.603	1.036	50	30		JDEAMN
CCOC(=O)[C@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3ccsc3C(=O)OC)C(=O)[C@@H]21	ZINC000100910849	569775363	/nfs/dbraw/zinc/77/53/63/569775363.db2.gz	BXMQOBALVZAYKB-ZQIUZPCESA-N	0	1	494.481	1.509	50	30		JDEAMN
CCOC(=O)[C@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3ccsc3C(=O)OC)C(=O)C21	ZINC000100910849	569775364	/nfs/dbraw/zinc/77/53/64/569775364.db2.gz	BXMQOBALVZAYKB-ZQIUZPCESA-N	0	1	494.481	1.509	50	30		JDEAMN
Cc1ccccc1OC[C@@H](O)Cn1c(NN=Cc2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C	ZINC000039942917	569812498	/nfs/dbraw/zinc/81/24/98/569812498.db2.gz	PCAFSROOGQQYQQ-PDHRUYIUSA-N	0	1	464.482	1.323	50	30		JDEAMN
CN(C)S(=O)(=O)c1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2)cc1	ZINC000104227003	569843554	/nfs/dbraw/zinc/84/35/54/569843554.db2.gz	STALZKWFDROAPJ-MOBKVPTQSA-N	0	1	499.589	1.691	50	30		JDEAMN
CCOC(=O)[C@@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3ccsc3C(=O)OC)C(=O)[C@@H]21	ZINC000106336504	569854032	/nfs/dbraw/zinc/85/40/32/569854032.db2.gz	BXMQOBALVZAYKB-JKIFEVAISA-N	0	1	494.481	1.509	50	30		JDEAMN
CCOC(=O)[C@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3ccsc3C(=O)OC)C(=O)[C@H]21	ZINC000221544544	569883764	/nfs/dbraw/zinc/88/37/64/569883764.db2.gz	BXMQOBALVZAYKB-CPUCHLNUSA-N	0	1	494.481	1.509	50	30		JDEAMN
CCOC(=O)[C@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3ccsc3C(=O)OC)C(=O)C21	ZINC000221544544	569883765	/nfs/dbraw/zinc/88/37/65/569883765.db2.gz	BXMQOBALVZAYKB-CPUCHLNUSA-N	0	1	494.481	1.509	50	30		JDEAMN
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	570097607	/nfs/dbraw/zinc/09/76/07/570097607.db2.gz	MXSPKSJRMKVBJZ-IPVIRMMMSA-N	0	1	459.495	1.944	50	30	biogenic	JDEAMN
COc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)cc1OC	ZINC000102535585	130190168	/nfs/dbraw/zinc/19/01/68/130190168.db2.gz	RINZLHTUKBQGNI-MRJHHRETSA-N	0	1	453.495	1.853	50	30		JDEAMN
O=C(c1ccc2c(c1)OCCO2)C1C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(O)c1	ZINC000102547761	130201409	/nfs/dbraw/zinc/20/14/09/130201409.db2.gz	PXFICWDYVTYNPI-MOBKVPTQSA-N	0	1	466.490	1.917	50	30		JDEAMN
COCCN1C(=O)C(=O)C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1cccc(O)c1	ZINC000102593222	130219192	/nfs/dbraw/zinc/21/91/92/130219192.db2.gz	PJPWVNXMYORYHN-LFVOPCPISA-N	0	1	460.508	1.711	50	30		JDEAMN
CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc3c(c1)OCCO3)=C(O)C(=O)N2CCN(C)C	ZINC000102604882	130221992	/nfs/dbraw/zinc/22/19/92/130221992.db2.gz	TWYIRVSINIJILK-CESHLQFJSA-N	0	1	477.517	1.962	50	30		JDEAMN
CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc3c(c1)OCCO3)=C(O)C(=O)N2CCN(C)C	ZINC000102604876	130222003	/nfs/dbraw/zinc/22/20/03/130222003.db2.gz	TWYIRVSINIJILK-KEXKVVAXSA-N	0	1	477.517	1.962	50	30		JDEAMN
COc1ccc([C@H]2C(C(=O)c3cnc(C)nc3C)C(=O)C(=O)N2CCN2CCOCC2)cc1	ZINC000102748206	130288656	/nfs/dbraw/zinc/28/86/56/130288656.db2.gz	IZKKFNFKGMBWGK-MRJHHRETSA-N	0	1	452.511	1.856	50	30		JDEAMN
COc1cccc([C@@H]2C(C(=O)c3c(C)nn(C)c3C)C(=O)C(=O)N2CCN2CCOCC2)c1	ZINC000102753895	130292214	/nfs/dbraw/zinc/29/22/14/130292214.db2.gz	VRSBRULCZJSSCN-JBCNATCCSA-N	0	1	454.527	1.799	50	30		JDEAMN
COC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)c1C	ZINC000102860658	130331618	/nfs/dbraw/zinc/33/16/18/130331618.db2.gz	WDRQMZZNDBTTGJ-QOJBNDRUSA-N	0	1	468.510	1.567	50	30		JDEAMN
COCCN1C(=O)C(=O)C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(O)cc1	ZINC000102868564	130341928	/nfs/dbraw/zinc/34/19/28/130341928.db2.gz	HKRONLNGAMUMMI-LFVOPCPISA-N	0	1	460.508	1.711	50	30		JDEAMN
CCc1cccc(OC[C@@H](O)Cn2c(NN=Cc3ccncc3)nc3c2c(=O)n(C)c(=O)n3C)c1	ZINC000010274056	521779106	/nfs/dbraw/zinc/77/91/06/521779106.db2.gz	LPXSZUKPVWQHQV-NPSPNJCMSA-N	0	1	477.525	1.277	50	30		JDEAMN
COc1cc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2CCOCCO)ccc1O	ZINC000009458672	522918087	/nfs/dbraw/zinc/91/80/87/522918087.db2.gz	JBLCSSXKUZOUTF-LJQANCHMSA-N	0	1	458.423	1.896	50	30		JDEAMN
CN1CCN([C@@H](CNC(=O)C(=O)Nc2ccccc2C#N)c2ccc3c(c2)CCCN3C)CC1	ZINC000022735072	523917993	/nfs/dbraw/zinc/91/79/93/523917993.db2.gz	GEHBFSSBJARATF-DEOSSOPVSA-N	0	1	460.582	1.984	50	30		JDEAMN
Cc1ccc(OC[C@@H](O)Cn2c(N=NCc3ccc([N+](=O)[O-])o3)nc3c2c(=O)n(C)c(=O)n3C)cc1	ZINC000010386298	525432035	/nfs/dbraw/zinc/43/20/35/525432035.db2.gz	PQBBPSUHHQLNIC-WUJFOHIQSA-N	0	1	497.468	1.129	50	30		JDEAMN
COc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2CCOCCO)ccc1O	ZINC000102892315	536885110	/nfs/dbraw/zinc/88/51/10/536885110.db2.gz	AONDXXAPSVGAPJ-WOOAAIBNSA-N	0	1	458.423	1.740	50	30		JDEAMN
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1cccnc1	ZINC000019928269	555543608	/nfs/dbraw/zinc/54/36/08/555543608.db2.gz	HNAYDMFVKLJCQZ-LJQANCHMSA-N	0	1	458.540	1.472	50	30		JDEAMN
NC(N)=NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2-3)cc1	ZINC000023234587	556033119	/nfs/dbraw/zinc/03/31/19/556033119.db2.gz	SKKKORIHNQTGBV-UHFFFAOYSA-N	0	1	456.505	1.661	50	30		JDEAMN
Cc1cc(=O)[nH]c(SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c1C#N	ZINC000032950562	556566148	/nfs/dbraw/zinc/56/61/48/556566148.db2.gz	HELGOEZIAHZCSY-UHFFFAOYSA-N	0	1	482.971	1.960	50	30		JDEAMN
C=CCC[C@@H](O)CN1CCN(Cc2nc(C(=O)N3CCC[C@H](C(=O)N(CC)CC)C3)co2)CC1	ZINC000034677689	569641922	/nfs/dbraw/zinc/64/19/22/569641922.db2.gz	PQSKJMKNTZWTNP-LEWJYISDSA-N	0	1	475.634	1.840	50	30		JDEAMN
C=CCOc1ccc(-c2nnc(CCC(=O)NCCC[NH+]3CCOCC3)c(=O)[n-]2)cc1OC	ZINC000034766206	569658422	/nfs/dbraw/zinc/65/84/22/569658422.db2.gz	PEVWOSFPMQPNKQ-UHFFFAOYSA-N	0	1	457.531	1.589	50	30		JDEAMN
C#CCN1c2cc3c(cc2[C@]2(CC(=O)Nc4c2c(C)nn4-c2ncnc4nc[nH]c42)C1=O)OCCO3	ZINC000095472256	569723555	/nfs/dbraw/zinc/72/35/55/569723555.db2.gz	FWNIEGNBIGKBDI-DEOSSOPVSA-N	0	1	482.460	1.876	50	30		JDEAMN
COC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)c1C	ZINC000100446493	569761373	/nfs/dbraw/zinc/76/13/73/569761373.db2.gz	YOPUAIOVWRBFMF-QOJBNDRUSA-N	0	1	468.510	1.567	50	30		JDEAMN
CCOC(=O)[C@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3ccsc3C(=O)OC)C(=O)[C@H]21	ZINC000100910852	569775413	/nfs/dbraw/zinc/77/54/13/569775413.db2.gz	BXMQOBALVZAYKB-VBQJREDUSA-N	0	1	494.481	1.509	50	30		JDEAMN
CCOC(=O)[C@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3ccsc3C(=O)OC)C(=O)C21	ZINC000100910852	569775415	/nfs/dbraw/zinc/77/54/15/569775415.db2.gz	BXMQOBALVZAYKB-VBQJREDUSA-N	0	1	494.481	1.509	50	30		JDEAMN
C=CCOC[C@H](O)CN1CCO[C@H](CN2CCCN(C(=O)Cc3ccc(OC)cc3)CC2)C1	ZINC000105038217	569851397	/nfs/dbraw/zinc/85/13/97/569851397.db2.gz	ONZXTMHZOMBZQE-ISKFKSNPSA-N	0	1	461.603	1.036	50	30		JDEAMN
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	570098688	/nfs/dbraw/zinc/09/86/88/570098688.db2.gz	YFHOVBQFVZDGRN-IOHINAGISA-N	0	1	475.519	1.593	50	30	biogenic	JDEAMN
COc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCN(C)C)cc1	ZINC000102733005	130276657	/nfs/dbraw/zinc/27/66/57/130276657.db2.gz	QSKNUXNCAMCUQO-JBCNATCCSA-N	0	1	487.578	1.929	50	30		JDEAMN
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccncc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	ZINC000102749016	130289103	/nfs/dbraw/zinc/28/91/03/130289103.db2.gz	PMNXQTBMQQDHHQ-YDJIHCHBSA-N	0	1	451.479	1.622	50	30		JDEAMN
COc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2CCOCCO)ccc1O	ZINC000102892312	130374297	/nfs/dbraw/zinc/37/42/97/130374297.db2.gz	AONDXXAPSVGAPJ-LFVOPCPISA-N	0	1	458.423	1.740	50	30		JDEAMN
C=CCn1c(=O)c(=O)n(CC(=O)NCCCN2CCN(c3ccc(F)cc3)CC2)c2ccccc21	ZINC000033268746	519152932	/nfs/dbraw/zinc/15/29/32/519152932.db2.gz	CFBKXHJODBTUQK-UHFFFAOYSA-N	0	1	479.556	1.817	50	30		JDEAMN
CC(C)(O)C#Cc1ccc(C(=O)N2CCOc3ccc(CN4CCN(CCO)CC4)cc3C2)cc1	ZINC000020995116	519329870	/nfs/dbraw/zinc/32/98/70/519329870.db2.gz	CFYNLDRNJKQPFU-UHFFFAOYSA-N	0	1	477.605	1.954	50	30		JDEAMN
CCOc1cc([N+](=O)[O-])cc(C=NN=c2nc(N3CCOCC3)[nH]c(N3CCOCC3)n2)c1O	ZINC000036046705	520788196	/nfs/dbraw/zinc/78/81/96/520788196.db2.gz	KHNQXYZAXDZJCK-FYJGNVAPSA-N	0	1	474.478	1.003	50	30		JDEAMN
CCN1CCN(c2ccc(CNC(=O)c3ccc(S(=O)(=O)NCCC#N)cc3)cn2)CC1	ZINC000036392548	521697503	/nfs/dbraw/zinc/69/75/03/521697503.db2.gz	HNQPSVYOAMYXCZ-UHFFFAOYSA-N	0	1	456.572	1.345	50	30		JDEAMN
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccccc1	ZINC000012468829	521754950	/nfs/dbraw/zinc/75/49/50/521754950.db2.gz	BHHXWUXPCDUBHQ-JOCHJYFZSA-N	0	1	499.589	1.847	50	30		JDEAMN
CCc1cccc(OC[C@@H](O)Cn2c(NN=Cc3cccnc3)nc3c2c(=O)n(C)c(=O)n3C)c1	ZINC000010274054	521778525	/nfs/dbraw/zinc/77/85/25/521778525.db2.gz	HTXXSXLCDNJKLG-NPSPNJCMSA-N	0	1	477.525	1.277	50	30		JDEAMN
CCc1cccc(OC[C@H](O)Cn2c(NN=Cc3cccnc3)nc3c2c(=O)n(C)c(=O)n3C)c1	ZINC000010274052	521782584	/nfs/dbraw/zinc/78/25/84/521782584.db2.gz	HTXXSXLCDNJKLG-WUERFNLMSA-N	0	1	477.525	1.277	50	30		JDEAMN
COc1cc(Br)cc(C=NN=c2nc(N3CCOCC3)[nH]c(N3CCOCC3)n2)c1O	ZINC000004018574	522024658	/nfs/dbraw/zinc/02/46/58/522024658.db2.gz	IQOLRFVGGBFHIZ-CIAFOILYSA-N	0	1	494.350	1.468	50	30		JDEAMN
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2CCOCCO)cc1	ZINC000009465003	522161676	/nfs/dbraw/zinc/16/16/76/522161676.db2.gz	XMAKTMZHOVCXQR-LJQANCHMSA-N	0	1	470.434	1.969	50	30		JDEAMN
COC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)c1C	ZINC000004040190	524021063	/nfs/dbraw/zinc/02/10/63/524021063.db2.gz	HSOGQOHAPPJRHW-FQEVSTJZSA-N	0	1	468.510	1.724	50	30		JDEAMN
Nc1nnnn1/N=C/c1cc(I)cc(I)c1O	ZINC000013562077	527579609	/nfs/dbraw/zinc/57/96/09/527579609.db2.gz	ZPMUNXWASIAWLZ-KGVSQERTSA-N	0	1	455.985	1.052	50	30		JDEAMN
CCCn1c(NN=Cc2cc(Br)c(O)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000005396548	554489823	/nfs/dbraw/zinc/48/98/23/554489823.db2.gz	LQRRVSGPEAOVGV-AWQFTUOYSA-N	0	1	465.308	1.766	50	30		JDEAMN
CC(C)OC[C@@H](O)Cn1c(NN=Cc2cc(Br)ccc2O)nc2c1c(=O)[nH]c(=O)n2C	ZINC000008996127	554856620	/nfs/dbraw/zinc/85/66/20/554856620.db2.gz	GDLAONRFGAEGDX-ADRZFPIXSA-N	0	1	495.334	1.123	50	30		JDEAMN
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1cccnc1	ZINC000019928266	555543628	/nfs/dbraw/zinc/54/36/28/555543628.db2.gz	HNAYDMFVKLJCQZ-IBGZPJMESA-N	0	1	458.540	1.472	50	30		JDEAMN
CCc1cccc(OC[C@H](O)Cn2c(NN=Cc3cccnc3)nc3c2c(=O)[nH]c(=O)n3C)c1	ZINC000010274036	555669697	/nfs/dbraw/zinc/66/96/97/555669697.db2.gz	JVOPHGXSSLOAMQ-QGZVFWFLSA-N	0	1	463.498	1.267	50	30		JDEAMN
N#Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NCC3(N4CCOCC4)CCCCC3)CC2)cc1	ZINC000023718516	556085333	/nfs/dbraw/zinc/08/53/33/556085333.db2.gz	NDIUASTWKHFGGY-UHFFFAOYSA-N	0	1	489.642	1.016	50	30		JDEAMN
CCOc1cc([N+](=O)[O-])cc(C=NN=c2nc(N3CCCC3)[nH]c(N3CCOCC3)n2)c1O	ZINC000027471217	556279413	/nfs/dbraw/zinc/27/94/13/556279413.db2.gz	RZIMAEGMUSAFBT-FYJGNVAPSA-N	0	1	458.479	1.767	50	30		JDEAMN
Cc1nc(C#N)c(N2CCN(C(=O)CN3CCC(C(=O)NCc4ccccc4)CC3)CC2)o1	ZINC000031583197	556399879	/nfs/dbraw/zinc/39/98/79/556399879.db2.gz	GERBYKSOWPMYNT-UHFFFAOYSA-N	0	1	450.543	1.532	50	30		JDEAMN
C=CCOC[C@@H](O)CN(CCN1CCOCC1)Cc1c(-c2ccccc2)noc1N1CCOCC1	ZINC000036249787	569758163	/nfs/dbraw/zinc/75/81/63/569758163.db2.gz	YYWGMTFGSUUVAD-QHCPKHFHSA-N	0	1	486.613	1.876	50	30		JDEAMN
Cn1c2nc(NN=Cc3ccccc3Cl)n(C[C@@H](O)COc3ccccc3)c2c(=O)n(C)c1=O	ZINC000107234745	569856357	/nfs/dbraw/zinc/85/63/57/569856357.db2.gz	WKQFTLXXLXIFEN-KWJLSGNOSA-N	0	1	482.928	1.973	50	30		JDEAMN
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]([NH3+])CCC(=O)[O-]	ZINC000253502214	570102633	/nfs/dbraw/zinc/10/26/33/570102633.db2.gz	PMBTXCFVSKWSHR-ICZLWVIXSA-N	0	1	491.581	1.525	50	30		JDEAMN
COc1ccc([C@H]2C(C(=O)c3c(C)nn(C)c3C)C(=O)C(=O)N2CCN2CCOCC2)cc1	ZINC000102735904	130280689	/nfs/dbraw/zinc/28/06/89/130280689.db2.gz	QQHMAGCMWOMHHV-MRJHHRETSA-N	0	1	454.527	1.799	50	30		JDEAMN
C=C(C)Cn1c(NN=Cc2cc(Br)c(O)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000009057717	518638416	/nfs/dbraw/zinc/63/84/16/518638416.db2.gz	CAAJSHNRFPUXPT-ODCIPOBUSA-N	0	1	477.319	1.933	50	30		JDEAMN
C=CCn1c2ccccc2n(CC(=O)NCCCN2CCN(c3ccccc3)CC2)c(=O)c1=O	ZINC000033268751	519264196	/nfs/dbraw/zinc/26/41/96/519264196.db2.gz	YGRYPGHRSRIFII-UHFFFAOYSA-N	0	1	461.566	1.678	50	30		JDEAMN
CC(C)OC[C@H](O)Cn1c(NN=Cc2cc(Br)ccc2O)nc2c1c(=O)[nH]c(=O)n2C	ZINC000005313418	519774366	/nfs/dbraw/zinc/77/43/66/519774366.db2.gz	GDLAONRFGAEGDX-DNHBUNASSA-N	0	1	495.334	1.123	50	30		JDEAMN
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@]12c1ccccc1N(C)C2=O	ZINC000020442026	521754247	/nfs/dbraw/zinc/75/42/47/521754247.db2.gz	ZLYKZRUKWAWILB-RUZDIDTESA-N	0	1	463.490	1.728	50	30		JDEAMN
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2CCOCCO)cc1	ZINC000009465004	522170708	/nfs/dbraw/zinc/17/07/08/522170708.db2.gz	XMAKTMZHOVCXQR-IBGZPJMESA-N	0	1	470.434	1.969	50	30		JDEAMN
COc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2CCOCCO)ccc1O	ZINC000009460840	522920367	/nfs/dbraw/zinc/92/03/67/522920367.db2.gz	AUPCBCDAGKHKKB-LJQANCHMSA-N	0	1	458.423	1.896	50	30		JDEAMN
Cc1ccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@]23c2ccccc2N(C)C3=O)o1	ZINC000009411604	525945820	/nfs/dbraw/zinc/94/58/20/525945820.db2.gz	WSTFPQIOKUJFST-IFDPLDCXSA-N	0	1	465.506	1.863	50	30		JDEAMN
COc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)cc1OC	ZINC000102535591	536567056	/nfs/dbraw/zinc/56/70/56/536567056.db2.gz	RINZLHTUKBQGNI-JBCNATCCSA-N	0	1	453.495	1.853	50	30		JDEAMN
COc1ccc(OC[C@H](O)Cn2c(NN=Cc3ccccc3O)nc3c2c(=O)[nH]c(=O)n3C)cc1	ZINC000008935130	554829949	/nfs/dbraw/zinc/82/99/49/554829949.db2.gz	PYFCSWYUEDBLJX-SWKNLOBNSA-N	0	1	480.481	1.023	50	30		JDEAMN
Cc1ccccc1OC[C@@H](O)Cn1c(NN=Cc2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C	ZINC000008973258	554844581	/nfs/dbraw/zinc/84/45/81/554844581.db2.gz	PCAFSROOGQQYQQ-PZLKWIMZSA-N	0	1	464.482	1.323	50	30		JDEAMN
COc1cccc([C@@H]2C(C(=O)c3c(C)nn(C)c3C)C(=O)C(=O)N2CCN2CCOCC2)c1	ZINC000013720048	555595994	/nfs/dbraw/zinc/59/59/94/555595994.db2.gz	MQPJMBJOLAOROI-OAQYLSRUSA-N	0	1	454.527	1.956	50	30		JDEAMN
CCN1CCN(c2c(/C=C3\SC(=S)N(CCCOC)C3=O)c(C)c(C#N)c(=O)n2C)CC1	ZINC000011614265	555790380	/nfs/dbraw/zinc/79/03/80/555790380.db2.gz	WWSLXPRGQHDPJX-AQTBWJFISA-N	0	1	475.640	1.945	50	30		JDEAMN
C[C@@H]1CN(C[C@@H](O)COc2ccc(C#N)cc2)CCN1C[C@@H](O)COc1ccc(C#N)cc1	ZINC000022919154	555972901	/nfs/dbraw/zinc/97/29/01/555972901.db2.gz	ROBAEYDFGCNVDQ-UEVCKROQSA-N	0	1	450.539	1.616	50	30		JDEAMN
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]([NH3+])CCC(=O)[O-]	ZINC000012879156	556122728	/nfs/dbraw/zinc/12/27/28/556122728.db2.gz	PMBTXCFVSKWSHR-XNLKTXQHSA-N	0	1	491.581	1.525	50	30	biogenic	JDEAMN
NC(=O)COc1ccc([C@@H]2C(C(=O)c3cccs3)C(=O)C(=O)N2CCN2CCOCC2)cc1	ZINC000016805716	556161634	/nfs/dbraw/zinc/16/16/34/556161634.db2.gz	WXZRLOIWUANQIV-HXUWFJFHSA-N	0	1	471.535	1.523	50	30		JDEAMN
COCCN1C(=O)C(=O)C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1cccc(O)c1	ZINC000016971225	556192147	/nfs/dbraw/zinc/19/21/47/556192147.db2.gz	BBCUZOZMMPKKJX-IBGZPJMESA-N	0	1	460.508	1.867	50	30		JDEAMN
N#Cc1ccc(NC(=O)CCN2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cn3)CC2)cc1	ZINC000026342873	556252380	/nfs/dbraw/zinc/25/23/80/556252380.db2.gz	GWOQUQIVYLYQFF-UHFFFAOYSA-N	0	1	484.582	1.125	50	30		JDEAMN
COc1cccc(N2C(=O)/C(=C/c3ccc(CN(CCC#N)S(C)(=O)=O)o3)C(=O)NC2=S)c1	ZINC000008452546	569591077	/nfs/dbraw/zinc/59/10/77/569591077.db2.gz	VTTSPDHJTJWVCE-LDADJPATSA-N	0	1	488.547	1.795	50	30		JDEAMN
Cn1c2nc(NN=Cc3ccc([N+](=O)[O-])cc3)n(Cc3ccc(F)cc3)c2c(=O)n(C)c1=O	ZINC000033904594	569637152	/nfs/dbraw/zinc/63/71/52/569637152.db2.gz	CETMKXAVFXIMFK-KSEXSDGBSA-N	0	1	451.418	1.975	50	30		JDEAMN
C=CCC[C@@H](O)CN1CCN(Cc2nc(C(=O)N3CCC[C@@H](C(=O)N(CC)CC)C3)co2)CC1	ZINC000034677688	569641866	/nfs/dbraw/zinc/64/18/66/569641866.db2.gz	PQSKJMKNTZWTNP-NHCUHLMSSA-N	0	1	475.634	1.840	50	30		JDEAMN
C=C[C@](C)(O)CN1CCN(Cc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)co2)CC1	ZINC000034677897	569642299	/nfs/dbraw/zinc/64/22/99/569642299.db2.gz	RGQARZGQJVFDOE-DEOSSOPVSA-N	0	1	457.550	1.831	50	30		JDEAMN
C=CCOC[C@@H](O)CN1CCO[C@@H](CN2CCCN(C(=O)Cc3ccc(OC)cc3)CC2)C1	ZINC000034691618	569646067	/nfs/dbraw/zinc/64/60/67/569646067.db2.gz	ONZXTMHZOMBZQE-UPVQGACJSA-N	0	1	461.603	1.036	50	30		JDEAMN
Cn1c2nc(NN=Cc3ccccc3Cl)n(C[C@H](O)COc3ccccc3)c2c(=O)n(C)c1=O	ZINC000107234736	569856389	/nfs/dbraw/zinc/85/63/89/569856389.db2.gz	WKQFTLXXLXIFEN-YEEYNWEUSA-N	0	1	482.928	1.973	50	30		JDEAMN
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	570097528	/nfs/dbraw/zinc/09/75/28/570097528.db2.gz	MXSPKSJRMKVBJZ-IMZFIRDPSA-N	0	1	459.495	1.944	50	30	biogenic	JDEAMN
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	570098630	/nfs/dbraw/zinc/09/86/30/570098630.db2.gz	YFHOVBQFVZDGRN-NZGBIPBJSA-N	0	1	475.519	1.593	50	30	biogenic	JDEAMN
CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCCN(Cc3ccc(C#N)cc3)CC2)C1=O	ZINC000021405730	195300920	/nfs/dbraw/zinc/30/09/20/195300920.db2.gz	YBHZMIZHQRUWSR-AREMUKBSSA-N	0	1	474.565	1.954	50	30		JDEAMN
CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)o1	ZINC000096234492	130001366	/nfs/dbraw/zinc/00/13/66/130001366.db2.gz	HHHZEBLNWSRPQE-SFQUDFHCSA-N	0	1	458.521	1.786	50	30		JDEAMN
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2CCOCCO)cc1	ZINC000102553307	130204639	/nfs/dbraw/zinc/20/46/39/130204639.db2.gz	UPIWUONHDMTUHS-LFVOPCPISA-N	0	1	470.434	1.812	50	30		JDEAMN
COCCN1C(=O)C(=O)C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1cccc(O)c1	ZINC000102593218	130219000	/nfs/dbraw/zinc/21/90/00/130219000.db2.gz	PJPWVNXMYORYHN-WOOAAIBNSA-N	0	1	460.508	1.711	50	30		JDEAMN
COC(=O)c1ccc([C@H]2C(C(=O)c3ccncc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	ZINC000102749017	130289111	/nfs/dbraw/zinc/28/91/11/130289111.db2.gz	PMNXQTBMQQDHHQ-NHFXJNLRSA-N	0	1	451.479	1.622	50	30		JDEAMN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccccc1	ZINC000102862324	130334564	/nfs/dbraw/zinc/33/45/64/130334564.db2.gz	LTLZMIJIXFKWNL-JBCNATCCSA-N	0	1	486.546	1.776	50	30		JDEAMN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccccc1	ZINC000102862326	130334592	/nfs/dbraw/zinc/33/45/92/130334592.db2.gz	LTLZMIJIXFKWNL-MRJHHRETSA-N	0	1	486.546	1.776	50	30		JDEAMN
C=CCn1c2ccccc2n(CC(=O)NCCCN2CCN(c3ccc(OC)cc3)CC2)c(=O)c1=O	ZINC000033268735	519264452	/nfs/dbraw/zinc/26/44/52/519264452.db2.gz	QVUVAWDTEGGTNY-UHFFFAOYSA-N	0	1	491.592	1.686	50	30		JDEAMN
CN(C)S(=O)(=O)c1cccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)c1	ZINC000016806204	521995485	/nfs/dbraw/zinc/99/54/85/521995485.db2.gz	QPMAAEBSNMXOFZ-JOCHJYFZSA-N	0	1	499.589	1.847	50	30		JDEAMN
C[C@@H]1CN(C[C@H](O)COc2ccc(C#N)cc2)CCN1C[C@H](O)COc1ccc(C#N)cc1	ZINC000022806333	524973384	/nfs/dbraw/zinc/97/33/84/524973384.db2.gz	ROBAEYDFGCNVDQ-OIBXWCBGSA-N	0	1	450.539	1.616	50	30		JDEAMN
COc1cccc(C=NNc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccccc2)c1O	ZINC000009109226	525772697	/nfs/dbraw/zinc/77/26/97/525772697.db2.gz	ARTBWLPKIKLIHQ-SWKNLOBNSA-N	0	1	480.481	1.023	50	30		JDEAMN
Nc1ncnc2c1nc(NN=Cc1ccc(OCc3ccccc3)cc1)n2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	ZINC000008637260	527574847	/nfs/dbraw/zinc/57/48/47/527574847.db2.gz	GWQIOASEJRELEB-KUFSOQGUSA-N	0	1	491.508	1.045	50	30		JDEAMN
Cc1ccnc(NS(=O)(=O)c2ccc(NC3=CC(=O)C(=NNC(=N)N)c4ccccc43)cc2)n1	ZINC000005345244	554488599	/nfs/dbraw/zinc/48/85/99/554488599.db2.gz	INJGAFYTGQKNKA-RRAHZORUSA-N	0	1	476.522	1.809	50	30		JDEAMN
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]([NH3+])CCC(=O)[O-]	ZINC000008788986	554680981	/nfs/dbraw/zinc/68/09/81/554680981.db2.gz	WVMBRFIOGDMYRA-HQSOFLCSSA-N	0	1	489.565	1.301	50	30	biogenic	JDEAMN
CC(C)OC[C@H](O)Cn1c(NN=Cc2cc(Br)ccc2O)nc2c1c(=O)[nH]c(=O)n2C	ZINC000008995110	554855575	/nfs/dbraw/zinc/85/55/75/554855575.db2.gz	GDLAONRFGAEGDX-KFZPKCFKSA-N	0	1	495.334	1.123	50	30		JDEAMN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccccc1	ZINC000009008151	554862454	/nfs/dbraw/zinc/86/24/54/554862454.db2.gz	LTUUABVMVQOBAQ-NRFANRHFSA-N	0	1	486.546	1.932	50	30		JDEAMN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccccc1	ZINC000009008150	554862500	/nfs/dbraw/zinc/86/25/00/554862500.db2.gz	LTUUABVMVQOBAQ-OAQYLSRUSA-N	0	1	486.546	1.932	50	30		JDEAMN
Cn1c2nc(NN=Cc3ccc([N+](=O)[O-])cc3)n(Cc3ccc(F)cc3)c2c(=O)n(C)c1=O	ZINC000009192720	554966172	/nfs/dbraw/zinc/96/61/72/554966172.db2.gz	CETMKXAVFXIMFK-FOKLQQMPSA-N	0	1	451.418	1.975	50	30		JDEAMN
CCc1cccc(OC[C@H](O)Cn2c(NN=Cc3ccncc3)nc3c2c(=O)[nH]c(=O)n3C)c1	ZINC000010274040	555669638	/nfs/dbraw/zinc/66/96/38/555669638.db2.gz	GDXALNBSKWHAAB-QGZVFWFLSA-N	0	1	463.498	1.267	50	30		JDEAMN
C=CCC[C@H](O)CN1CCN(Cc2nc(C(=O)N3CCC[C@H](C(=O)N(CC)CC)C3)co2)CC1	ZINC000034677691	569641886	/nfs/dbraw/zinc/64/18/86/569641886.db2.gz	PQSKJMKNTZWTNP-SFTDATJTSA-N	0	1	475.634	1.840	50	30		JDEAMN
COC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)c1C	ZINC000100446488	569761308	/nfs/dbraw/zinc/76/13/08/569761308.db2.gz	YOPUAIOVWRBFMF-ASBZNUFUSA-N	0	1	468.510	1.567	50	30		JDEAMN
Nc1nnnn1N=Cc1cc(I)cc(I)c1O	ZINC000252642756	570090671	/nfs/dbraw/zinc/09/06/71/570090671.db2.gz	ZPMUNXWASIAWLZ-UHFFFAOYSA-N	0	1	455.985	1.052	50	30		JDEAMN
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	570098543	/nfs/dbraw/zinc/09/85/43/570098543.db2.gz	XMILROJUQFJZLW-QMUTUGEISA-N	0	1	478.523	1.050	50	30	biogenic	JDEAMN
CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCC(=O)N3CCCC3)C1=O)O2	ZINC000253414216	570098549	/nfs/dbraw/zinc/09/85/49/570098549.db2.gz	WUMZZUJSINPTIB-JYFCICGUSA-N	0	1	454.479	1.781	50	30	biogenic	JDEAMN
N#Cc1ccccc1S(=O)(=O)NCC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	ZINC000003434684	194323698	/nfs/dbraw/zinc/32/36/98/194323698.db2.gz	KGMMBRIOMWNZTH-UHFFFAOYSA-N	0	1	472.508	1.066	50	30		JDEAMN
COCCN1C(=O)C(=O)C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(O)c(OC)c1	ZINC000102589166	130218396	/nfs/dbraw/zinc/21/83/96/130218396.db2.gz	PMZOKMVHUDYXQA-YDJIHCHBSA-N	0	1	490.534	1.719	50	30		JDEAMN
COc1cccc([C@H]2C(C(=O)c3c(C)nn(C)c3C)C(=O)C(=O)N2CCN2CCOCC2)c1	ZINC000102753892	130292199	/nfs/dbraw/zinc/29/21/99/130292199.db2.gz	VRSBRULCZJSSCN-MRJHHRETSA-N	0	1	454.527	1.799	50	30		JDEAMN
COCCN1C(=O)C(=O)C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(O)cc1	ZINC000102868562	130341733	/nfs/dbraw/zinc/34/17/33/130341733.db2.gz	HKRONLNGAMUMMI-WOOAAIBNSA-N	0	1	460.508	1.711	50	30		JDEAMN
COc1cc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2CCOCCO)ccc1O	ZINC000102896954	130378658	/nfs/dbraw/zinc/37/86/58/130378658.db2.gz	ANTBJNTZJNUTCW-LFVOPCPISA-N	0	1	458.423	1.740	50	30		JDEAMN
C=CCNC(=O)NC(=O)COC(=O)c1ccc(OC)c(S(=O)(=O)Nc2ccc(C)cc2)c1	ZINC000009613482	518906352	/nfs/dbraw/zinc/90/63/52/518906352.db2.gz	JLIQEGYEBFCEOJ-UHFFFAOYSA-N	0	1	461.496	1.973	50	30		JDEAMN
C=CCn1c(NN=Cc2cc(Br)c(O)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000009404926	519196116	/nfs/dbraw/zinc/19/61/16/519196116.db2.gz	PABRJUUAHRWKMP-AWQFTUOYSA-N	0	1	463.292	1.542	50	30		JDEAMN
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccccc1	ZINC000012468821	521754776	/nfs/dbraw/zinc/75/47/76/521754776.db2.gz	BHHXWUXPCDUBHQ-QFIPXVFZSA-N	0	1	499.589	1.847	50	30		JDEAMN
CN(C)S(=O)(=O)c1cccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2)c1	ZINC000016806206	521995998	/nfs/dbraw/zinc/99/59/98/521995998.db2.gz	QPMAAEBSNMXOFZ-QFIPXVFZSA-N	0	1	499.589	1.847	50	30		JDEAMN
COc1cc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2CCOCCO)ccc1O	ZINC000009458675	522953442	/nfs/dbraw/zinc/95/34/42/522953442.db2.gz	JBLCSSXKUZOUTF-IBGZPJMESA-N	0	1	458.423	1.896	50	30		JDEAMN
Cc1ccccc1OC[C@H](O)Cn1c(NN=Cc2ccccc2O)nc2c1c(=O)n(C)c(=O)n2C	ZINC000005360203	525315348	/nfs/dbraw/zinc/31/53/48/525315348.db2.gz	LAPMQWVDGSNQKL-YTIGJDNKSA-N	0	1	478.509	1.334	50	30		JDEAMN
Cc1ccc(OC[C@H](O)Cn2c(N=NCc3ccc([N+](=O)[O-])o3)nc3c2c(=O)n(C)c(=O)n3C)cc1	ZINC000010386294	525438281	/nfs/dbraw/zinc/43/82/81/525438281.db2.gz	PQBBPSUHHQLNIC-LOLZCCBGSA-N	0	1	497.468	1.129	50	30		JDEAMN
Oc1cc(O)c(C=NN=c2nc(N3CCOCC3)[nH]c(N3CCOCC3)n2)cc1Br	ZINC000009057548	526334353	/nfs/dbraw/zinc/33/43/53/526334353.db2.gz	GYPZRBWNQITGAZ-RGVLZGJSSA-N	0	1	480.323	1.165	50	30		JDEAMN
Oc1ccc(Br)cc1C=NN=c1nc(N2CCOCC2)[nH]c(N2CCOCC2)n1	ZINC000009296508	526341100	/nfs/dbraw/zinc/34/11/00/526341100.db2.gz	IXDISRVXXCZRGY-UDWIEESQSA-N	0	1	464.324	1.459	50	30		JDEAMN
COc1cc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2CCOCCO)ccc1O	ZINC000102896956	536884787	/nfs/dbraw/zinc/88/47/87/536884787.db2.gz	ANTBJNTZJNUTCW-WOOAAIBNSA-N	0	1	458.423	1.740	50	30		JDEAMN
CN(C)S(=O)(=O)c1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2)cc1	ZINC000000905908	553838199	/nfs/dbraw/zinc/83/81/99/553838199.db2.gz	GAUNUDAEQXEYGI-QFIPXVFZSA-N	0	1	499.589	1.847	50	30		JDEAMN
Cn1c2nc(NN=Cc3ccccc3O)n(C[C@@H](O)COc3ccccc3)c2c(=O)[nH]c1=O	ZINC000005295381	554488010	/nfs/dbraw/zinc/48/80/10/554488010.db2.gz	HTRIETJBTOLKLR-FCBDRWCKSA-N	0	1	450.455	1.015	50	30		JDEAMN
Cn1c2nc(NN=Cc3ccccc3O)n(C[C@@H](O)COc3ccc(Cl)cc3)c2c(=O)[nH]c1=O	ZINC000005351542	554488977	/nfs/dbraw/zinc/48/89/77/554488977.db2.gz	KMXPTQJKYPBUBR-BYXSLANXSA-N	0	1	484.900	1.668	50	30		JDEAMN
Cn1c2nc(NN=Cc3ccccc3O)n(C[C@@H](O)COc3ccccc3)c2c(=O)[nH]c1=O	ZINC000006444807	554539263	/nfs/dbraw/zinc/53/92/63/554539263.db2.gz	HTRIETJBTOLKLR-QHBIDGPYSA-N	0	1	450.455	1.015	50	30		JDEAMN
COC(=O)c1ccc([C@H]2C(C(=O)c3ccncc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	ZINC000013683801	555577566	/nfs/dbraw/zinc/57/75/66/555577566.db2.gz	HPVALBPFJLASCI-FQEVSTJZSA-N	0	1	451.479	1.779	50	30		JDEAMN
CCc1cccc(OC[C@@H](O)Cn2c(NN=Cc3ccncc3)nc3c2c(=O)[nH]c(=O)n3C)c1	ZINC000010274042	555669629	/nfs/dbraw/zinc/66/96/29/555669629.db2.gz	GDXALNBSKWHAAB-KRWDZBQOSA-N	0	1	463.498	1.267	50	30		JDEAMN
CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)cc1	ZINC000014201889	555733581	/nfs/dbraw/zinc/73/35/81/555733581.db2.gz	KUGJVBXEJBKSMH-UHFFFAOYSA-N	0	1	469.567	1.529	50	30		JDEAMN
NC(=O)COc1ccc([C@H]2C(C(=O)c3cccs3)C(=O)C(=O)N2CCN2CCOCC2)cc1	ZINC000016805714	556161721	/nfs/dbraw/zinc/16/17/21/556161721.db2.gz	WXZRLOIWUANQIV-FQEVSTJZSA-N	0	1	471.535	1.523	50	30		JDEAMN
C=CCC[C@H](O)CN1CCN(Cc2nc(C(=O)N3CCC[C@@H](C(=O)N(CC)CC)C3)co2)CC1	ZINC000034677690	569642006	/nfs/dbraw/zinc/64/20/06/569642006.db2.gz	PQSKJMKNTZWTNP-RTWAWAEBSA-N	0	1	475.634	1.840	50	30		JDEAMN
COCCn1c(NN=Cc2cc(Br)ccc2OC)nc2c1c(=O)[nH]c(=O)n2C	ZINC000034889215	569669046	/nfs/dbraw/zinc/66/90/46/569669046.db2.gz	IWGUWYNDPOSMSB-OCKHKDLRSA-N	0	1	451.281	1.287	50	30		JDEAMN
C[C@@H]1CN(C[C@@H](O)COc2ccc(C#N)cc2)CCN1C[C@H](O)COc1ccc(C#N)cc1	ZINC000103270312	569834117	/nfs/dbraw/zinc/83/41/17/569834117.db2.gz	ROBAEYDFGCNVDQ-PTUXOGIPSA-N	0	1	450.539	1.616	50	30		JDEAMN
CN(C)S(=O)(=O)c1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)cc1	ZINC000104227010	569843594	/nfs/dbraw/zinc/84/35/94/569843594.db2.gz	STALZKWFDROAPJ-HOGKFDNTSA-N	0	1	499.589	1.691	50	30		JDEAMN
C=CCOC[C@H](O)CN1CCO[C@@H](CN2CCCN(C(=O)Cc3ccc(OC)cc3)CC2)C1	ZINC000169681973	569870888	/nfs/dbraw/zinc/87/08/88/569870888.db2.gz	ONZXTMHZOMBZQE-VWNXMTODSA-N	0	1	461.603	1.036	50	30		JDEAMN
COc1cc(Br)cc(C=NN=c2nc(N3CCOCC3)[nH]c(N3CCOCC3)n2)c1O	ZINC000252612227	570086142	/nfs/dbraw/zinc/08/61/42/570086142.db2.gz	IQOLRFVGGBFHIZ-UHFFFAOYSA-N	0	1	494.350	1.468	50	30		JDEAMN
CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCN3CCCC3=O)C1=O)O2	ZINC000253396895	570096010	/nfs/dbraw/zinc/09/60/10/570096010.db2.gz	BHRRFSPCTLTUPO-JYFCICGUSA-N	0	1	454.479	1.781	50	30	biogenic	JDEAMN
CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCS(=O)(=O)NC(C)C)C1=O)O2	ZINC000253412253	570097810	/nfs/dbraw/zinc/09/78/10/570097810.db2.gz	QJUBYMAKCWLIRK-DTPJYZGHSA-N	0	1	492.550	1.486	50	30	biogenic	JDEAMN
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]([NH3+])CCC(=O)[O-]	ZINC000253502216	570102593	/nfs/dbraw/zinc/10/25/93/570102593.db2.gz	PMBTXCFVSKWSHR-OJLWVEQISA-N	0	1	491.581	1.525	50	30		JDEAMN
CCOCCn1c(NN=Cc2cc(Br)ccc2OC)nc2c1c(=O)n(C)c(=O)n2C	ZINC000254519459	570105965	/nfs/dbraw/zinc/10/59/65/570105965.db2.gz	JFKQXBNDGNHSQZ-UHFFFAOYSA-N	0	1	479.335	1.687	50	30		JDEAMN
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	570171112	/nfs/dbraw/zinc/17/11/12/570171112.db2.gz	JDOKAFDCPQDTJQ-ALAPIAKZSA-N	0	1	461.492	1.345	50	30		JDEAMN
COc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCN(C)C)cc1	ZINC000102733006	130276671	/nfs/dbraw/zinc/27/66/71/130276671.db2.gz	QSKNUXNCAMCUQO-MRJHHRETSA-N	0	1	487.578	1.929	50	30		JDEAMN
CCc1cccc(OC[C@H](O)Cn2c(NN=Cc3ccncc3)nc3c2c(=O)n(C)c(=O)n3C)c1	ZINC000010274055	521782832	/nfs/dbraw/zinc/78/28/32/521782832.db2.gz	LPXSZUKPVWQHQV-WUERFNLMSA-N	0	1	477.525	1.277	50	30		JDEAMN
COc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2CCOCCO)ccc1O	ZINC000009471120	522954322	/nfs/dbraw/zinc/95/43/22/522954322.db2.gz	AUPCBCDAGKHKKB-IBGZPJMESA-N	0	1	458.423	1.896	50	30		JDEAMN
Cc1ccccc1OC[C@@H](O)Cn1c(NN=Cc2ccccc2O)nc2c1c(=O)n(C)c(=O)n2C	ZINC000005360210	525307843	/nfs/dbraw/zinc/30/78/43/525307843.db2.gz	LAPMQWVDGSNQKL-BIXBROTJSA-N	0	1	478.509	1.334	50	30		JDEAMN
Cc1ccccc1OC[C@H](O)Cn1c(NN=Cc2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C	ZINC000005313394	525315236	/nfs/dbraw/zinc/31/52/36/525315236.db2.gz	PCAFSROOGQQYQQ-CACIFTLBSA-N	0	1	464.482	1.323	50	30		JDEAMN
COc1cccc(C=NNc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccccc2)c1O	ZINC000009109225	525773106	/nfs/dbraw/zinc/77/31/06/525773106.db2.gz	ARTBWLPKIKLIHQ-OWLNGIFZSA-N	0	1	480.481	1.023	50	30		JDEAMN
Cn1c2nc(NN=Cc3ccc(O)cc3O)n(Cc3ccc(Cl)cc3)c2c(=O)n(C)c1=O	ZINC000009313076	527120723	/nfs/dbraw/zinc/12/07/23/527120723.db2.gz	UGZMJLGPZGXCJC-AUEPDCJTSA-N	0	1	454.874	1.993	50	30		JDEAMN
O=C(COc1cc(O)c2c(c1)occ(-c1ccc3c(c1)OCCO3)c2=O)ON1C(=O)CCC1=O	ZINC000001280533	553939721	/nfs/dbraw/zinc/93/97/21/553939721.db2.gz	LZSPAQFZXIZXIY-UHFFFAOYSA-N	0	1	467.386	1.923	50	30		JDEAMN
Cn1c2nc(NN=Cc3ccccc3O)n(C[C@H](O)COc3ccccc3)c2c(=O)[nH]c1=O	ZINC000005295379	554488060	/nfs/dbraw/zinc/48/80/60/554488060.db2.gz	HTRIETJBTOLKLR-CEABSUDRSA-N	0	1	450.455	1.015	50	30		JDEAMN
COC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)c1C	ZINC000008860134	554756621	/nfs/dbraw/zinc/75/66/21/554756621.db2.gz	RHUUMFHIFADVFN-FQEVSTJZSA-N	0	1	468.510	1.724	50	30		JDEAMN
CCOC(=O)[C@@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3ccsc3C(=O)OC)C(=O)[C@@H]21	ZINC000100910851	569775401	/nfs/dbraw/zinc/77/54/01/569775401.db2.gz	BXMQOBALVZAYKB-GRDNDAEWSA-N	0	1	494.481	1.509	50	30		JDEAMN
CCOC(=O)[C@@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3ccsc3C(=O)OC)C(=O)C21	ZINC000100910851	569775402	/nfs/dbraw/zinc/77/54/02/569775402.db2.gz	BXMQOBALVZAYKB-GRDNDAEWSA-N	0	1	494.481	1.509	50	30		JDEAMN
CCOC(=O)[C@@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3ccsc3C(=O)OC)C(=O)[C@H]21	ZINC000221544495	569883725	/nfs/dbraw/zinc/88/37/25/569883725.db2.gz	BXMQOBALVZAYKB-CKEIUWERSA-N	0	1	494.481	1.509	50	30		JDEAMN
CCOC(=O)[C@@H]1NC(C2C(=O)c3ccccc3C2=O)=C2C(=O)N(c3ccsc3C(=O)OC)C(=O)C21	ZINC000221544495	569883726	/nfs/dbraw/zinc/88/37/26/569883726.db2.gz	BXMQOBALVZAYKB-CKEIUWERSA-N	0	1	494.481	1.509	50	30		JDEAMN
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	570096030	/nfs/dbraw/zinc/09/60/30/570096030.db2.gz	BJHITRCPHLGZID-JYFCICGUSA-N	0	1	456.495	1.930	50	30	biogenic	JDEAMN
CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCNc3ncnn3C)C1=O)O2	ZINC000253403153	570096907	/nfs/dbraw/zinc/09/69/07/570096907.db2.gz	GYSGSJWLAVHMDZ-FWRIEMNASA-N	0	1	467.482	1.399	50	30	biogenic	JDEAMN
COCn1ncnc1NCCNC(C)=C1C(=O)C=C2Oc3c(c(O)c(C)c(O)c3C(C)=O)[C@@]2(C)C1=O	ZINC000253409842	570097612	/nfs/dbraw/zinc/09/76/12/570097612.db2.gz	MNPASJNGPKCJEW-VXZGYFJVSA-N	0	1	497.508	1.466	50	30	biogenic	JDEAMN
CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCc3ncn(C)n3)C1=O)O2	ZINC000253414195	570098552	/nfs/dbraw/zinc/09/85/52/570098552.db2.gz	WSWZOPOTWHCFLM-LJJIPZOBSA-N	0	1	452.467	1.529	50	30	biogenic	JDEAMN