smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])CN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2NC[C@H](O)c2ccccc2)SC1=S	ZINC000080345471	527608033	/nfs/dbraw/zinc/60/80/33/527608033.db2.gz	OCNASMMCFDPHQT-HEUOVEHFSA-N	-1	0	482.543	2.126	50	10		JECARM
Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CC(=O)N4CCOCC4)c4ccccc34)C2=O)c1	ZINC000006456221	554541225	/nfs/dbraw/zinc/54/12/25/554541225.db2.gz	DASOCWOEUKODAM-STZFKDTASA-N	-1	0	472.501	2.475	50	10		JECARM
CCN1C(=O)C(=CNc2ccc(S(=O)(=O)[N-]c3onc(C)c3C)cc2)C(=O)N(CC)C1=S	ZINC000009634094	555338599	/nfs/dbraw/zinc/33/85/99/555338599.db2.gz	ANZFEWAEIJSUOD-UHFFFAOYSA-N	-1	0	477.568	2.384	50	10		JECARM
O=C(Cn1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3)C2=O)c2ccccc21)N1CCOCC1	ZINC000013145780	555343468	/nfs/dbraw/zinc/34/34/68/555343468.db2.gz	ZEJOGDWSTOPGDV-XSFVSMFZSA-N	-1	0	458.474	2.167	50	10		JECARM
COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)[N-]C(=O)N(CCc2ccccc2)C1=O	ZINC000020329334	555775238	/nfs/dbraw/zinc/77/52/38/555775238.db2.gz	ODWWUPNNXNIDOE-JENJNIGESA-N	-1	0	460.490	2.047	50	10		JECARM
O=C(c1ccc(NC=C2C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)cc1)N1CCOCC1	ZINC000095471543	569723575	/nfs/dbraw/zinc/72/35/75/569723575.db2.gz	KNAFWUVRSILYHY-AQTBWJFISA-N	-1	0	454.870	2.391	50	10		JECARM
CC(=O)N1c2ccccc2/C(=C2\SC(=S)N([N-]S(=O)(=O)c3ccc(C)cc3)C2=O)C1=O	ZINC000096594077	569742265	/nfs/dbraw/zinc/74/22/65/569742265.db2.gz	XSZRJNMLZVCUNC-WUKNDPDISA-N	-1	0	473.557	2.353	50	10		JECARM
COc1cc(/C=C2\C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C(F)(F)F)cc([N+](=O)[O-])c1[O-]	ZINC000036046676	569755665	/nfs/dbraw/zinc/75/56/65/569755665.db2.gz	LZHVINLOKNQDCA-SDQBBNPISA-N	-1	0	486.384	2.305	50	10		JECARM
COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2cccc(OC)c2O)[NH2+][C@]3(CCSC)C(=O)[O-])cc1	ZINC000230007290	570043328	/nfs/dbraw/zinc/04/33/28/570043328.db2.gz	QLAXUAXBXIZJAY-LYXWCMDISA-N	-1	0	486.546	2.436	50	10		JECARM
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CC(=O)[O-])C3=O)c(NC[C@H](O)c3ccccc3)nc12	ZINC000001880159	194152076	/nfs/dbraw/zinc/15/20/76/194152076.db2.gz	RQXGDKVVTJMJNG-IUPCOXQMSA-N	-1	0	496.570	2.434	50	10		JECARM
Cc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1	ZINC000003991731	194367951	/nfs/dbraw/zinc/36/79/51/194367951.db2.gz	IIZQAPDECJYKDK-UHFFFAOYSA-N	-1	0	472.500	2.400	50	10		JECARM
COc1c2c(cc3c1[C@H](CNC=C1C(=O)[N-]C(=O)N(c4ccccc4Cl)C1=O)N(C)CC3)OCO2	ZINC000020410713	521887428	/nfs/dbraw/zinc/88/74/28/521887428.db2.gz	XXYOYPCHRJQHRH-QXSWTLKVSA-N	-1	0	498.923	2.363	50	10	biogenic	JECARM
COc1c2c(cc3c1[C@H](CNC=C1C(=O)[N-]C(=S)N(c4ccccc4F)C1=O)N(C)CC3)OCO2	ZINC000020410746	521888218	/nfs/dbraw/zinc/88/82/18/521888218.db2.gz	DRXYPGJWJRWFHW-QXSWTLKVSA-N	-1	0	498.536	2.013	50	10	biogenic	JECARM
O=C1[N-]C(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1cc(Br)c(N2CCOCC2)o1	ZINC000002979021	527048677	/nfs/dbraw/zinc/04/86/77/527048677.db2.gz	QRYPUIFXYWSUEW-MDWZMJQESA-N	-1	0	490.266	2.274	50	10		JECARM
O=C([O-])CN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2NC[C@@H](O)c2ccccc2)SC1=S	ZINC000080345467	527608064	/nfs/dbraw/zinc/60/80/64/527608064.db2.gz	OCNASMMCFDPHQT-CCAPLTMGSA-N	-1	0	482.543	2.126	50	10		JECARM
NS(=O)(=O)c1ccc(-n2cccc2/C=C2\C(=O)[N-]N(c3ccc(Br)cc3)C2=O)cc1	ZINC000000678103	553751384	/nfs/dbraw/zinc/75/13/84/553751384.db2.gz	AXZDWQMSNSOZHK-LDADJPATSA-N	-1	0	487.335	2.349	50	10		JECARM
COCCNC(=O)Cn1cc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccccc3)C2=O)c2ccccc21	ZINC000013425240	555399206	/nfs/dbraw/zinc/39/92/06/555399206.db2.gz	BWVSHXWQNQYBSP-DEDYPNTBSA-N	-1	0	460.490	2.066	50	10		JECARM
COc1c2c(cc3c1[C@H](CNC=C1C(=O)[N-]C(=O)N(c4ccc(C)cc4)C1=O)N(C)CC3)OCO2	ZINC000020113052	555650509	/nfs/dbraw/zinc/65/05/09/555650509.db2.gz	ANTPLNOCOIBJHL-RLGUWMIQSA-N	-1	0	478.505	2.018	50	10	biogenic	JECARM
COc1ccc(N2CCN(C(=O)CC[C@H]3N=C4c5ccccc5[N-]C(=S)N4C3=O)CC2)cc1	ZINC000002966815	194184364	/nfs/dbraw/zinc/18/43/64/194184364.db2.gz	PCQWRSINGFOVDL-HXUWFJFHSA-N	-1	0	463.563	2.492	50	10		JECARM
O=C(Cn1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)c2ccccc21)N1CCOCC1	ZINC000008661062	527363748	/nfs/dbraw/zinc/36/37/48/527363748.db2.gz	JYZMQQFMQMOCHV-QGOAFFKASA-N	-1	0	476.464	2.306	50	10		JECARM
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)[N-]C(=S)N(c2cccc(C)c2)C1=O	ZINC000002398578	554184155	/nfs/dbraw/zinc/18/41/55/554184155.db2.gz	XMUJTSUSXWGJEM-ZPBCLNFZSA-N	-1	0	462.531	2.482	50	10		JECARM
CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OS(=O)(=O)c1ccccc1	ZINC000002797336	554351259	/nfs/dbraw/zinc/35/12/59/554351259.db2.gz	ANVMNULOTKTXSU-UHFFFAOYSA-N	-1	0	450.856	2.256	50	10		JECARM
COc1ccc(CCN2C(=O)[N-]C(=O)C(=CNc3ccccc3NC(C)=O)C2=O)cc1OC	ZINC000009293496	555069228	/nfs/dbraw/zinc/06/92/28/555069228.db2.gz	QOHPGBNXTMCGOY-DTQAZKPQSA-N	-1	0	452.467	2.279	50	10		JECARM
COc1cc(N2C(=O)C(=CNc3ccc(NC(C)=O)cc3)C(=O)[N-]C2=S)cc(OC)c1OC	ZINC000013801309	555621804	/nfs/dbraw/zinc/62/18/04/555621804.db2.gz	BXGFHJQQZRAMAB-LFIBNONCSA-N	-1	0	470.507	2.415	50	10		JECARM
COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OS(C)(=O)=O	ZINC000015944871	556080892	/nfs/dbraw/zinc/08/08/92/556080892.db2.gz	LLRZOPFTXHQZAV-ZROIWOOFSA-N	-1	0	450.856	2.353	50	10		JECARM
O=C([O-])COc1c(Br)cc(C=C2C(=O)NC(=S)NC2=O)cc1Br	ZINC000027522740	556286768	/nfs/dbraw/zinc/28/67/68/556286768.db2.gz	MTKHNEQEEUQFSI-UHFFFAOYSA-N	-1	0	464.091	2.430	50	10		JECARM
CCN(CCO)c1ccc(NC=C2C(=O)[N-]C(=S)N(c3cc(OC)ccc3OC)C2=O)cc1	ZINC000018159301	556296237	/nfs/dbraw/zinc/29/62/37/556296237.db2.gz	SAVJYQCJXUXDCM-NBVRZTHBSA-N	-1	0	470.551	2.266	50	10		JECARM
COc1c2c(cc3c1[C@H](CNC=C1C(=O)[N-]C(=O)N(c4ccccc4C)C1=O)N(C)CC3)OCO2	ZINC000019361989	556345248	/nfs/dbraw/zinc/34/52/48/556345248.db2.gz	YPFSTCHJONPCIR-QMJOVRGKSA-N	-1	0	478.505	2.018	50	10	biogenic	JECARM
CCOc1ccc(N2C(=O)[N-]C(=O)C(=CN[C@H](Cc3c[nH]c4ccccc34)C(=O)OC)C2=O)cc1	ZINC000101036748	569780320	/nfs/dbraw/zinc/78/03/20/569780320.db2.gz	ZYJJPICZPZQJHL-CKNGIZQFSA-N	-1	0	476.489	2.407	50	10		JECARM
COc1cc(S(=O)(=O)N2CCCCC2)ccc1NC=C1C(=O)[N-]C(=O)N(c2ccccc2)C1=O	ZINC000101122739	569783578	/nfs/dbraw/zinc/78/35/78/569783578.db2.gz	XANVGENGDJPQIA-SDXDJHTJSA-N	-1	0	484.534	2.449	50	10		JECARM
NC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccccc3)SC2=S)cc1	ZINC000004177634	194383095	/nfs/dbraw/zinc/38/30/95/194383095.db2.gz	LBJMKDCOEDDRPG-VBKFSLOCSA-N	-1	0	490.588	2.274	50	10		JECARM
Cc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2cn(CC(=O)N3CCOCC3)c3ccccc23)C1=O	ZINC000009891814	195015412	/nfs/dbraw/zinc/01/54/12/195015412.db2.gz	OJPVTFNVKDOOJW-ZHZULCJRSA-N	-1	0	472.501	2.475	50	10		JECARM
CCCCCCN1C(=O)[N-]C(=O)C(=CNC[C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)C1=O	ZINC000020410723	520077433	/nfs/dbraw/zinc/07/74/33/520077433.db2.gz	NUISROJODGIQFP-TXQCQQFXSA-N	-1	0	472.542	2.085	50	10		JECARM
COc1cc(/C=C2/C(=O)[N-]N(c3ccc(I)cc3)C2=O)cc(OC)c1O	ZINC000012418367	521948874	/nfs/dbraw/zinc/94/88/74/521948874.db2.gz	OIXZOMDOGVSPHT-QPEQYQDCSA-N	-1	0	466.231	2.475	50	10		JECARM
COCCCNC(=O)Cn1cc(/C=C2/C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c2ccccc21	ZINC000016182949	523331452	/nfs/dbraw/zinc/33/14/52/523331452.db2.gz	RLEKCSQOKFAAPW-UNOMPAQXSA-N	-1	0	464.478	2.049	50	10		JECARM
COCCn1c(=O)c2ccc(C(=O)N3CCN(c4ccc(OC)cc4)CC3)cc2[n-]c1=S	ZINC000003051851	554424388	/nfs/dbraw/zinc/42/43/88/554424388.db2.gz	VSJYPQZMVKULGO-UHFFFAOYSA-N	-1	0	454.552	2.303	50	10		JECARM
CN1C(=O)C(=Cc2cc(Br)c([O-])c(I)c2)C(=O)N(C)C1=S	ZINC000009553883	555350317	/nfs/dbraw/zinc/35/03/17/555350317.db2.gz	MDTWCKLBUNEYQN-UHFFFAOYSA-N	-1	0	481.109	2.358	50	10		JECARM
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCC(=O)[O-])C3=O)c(N3C[C@H](C)O[C@@H](C)C3)nc12	ZINC000013427236	555400299	/nfs/dbraw/zinc/40/02/99/555400299.db2.gz	LTYNPCKLJDQZGU-BXLLULHASA-N	-1	0	488.591	2.292	50	10		JECARM
O=C1[N-]C(=O)N(c2ccccc2)C(=O)C1=CNc1ccc(S(=O)(=O)N2CCCCC2)cc1	ZINC000013590367	555524855	/nfs/dbraw/zinc/52/48/55/555524855.db2.gz	SUSDUUKFIXBCFE-CYVLTUHYSA-N	-1	0	454.508	2.440	50	10		JECARM
O=C1[N-]C(=O)N(c2ccc(I)cc2)C(=O)C1=CNN1CCCCCC1	ZINC000013749782	555608580	/nfs/dbraw/zinc/60/85/80/555608580.db2.gz	TXLUGVCONIURCM-SDNWHVSQSA-N	-1	0	454.268	2.343	50	10		JECARM
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)[N-]C(=O)N(CCc2ccccc2)C1=O	ZINC000020329339	555775571	/nfs/dbraw/zinc/77/55/71/555775571.db2.gz	ODWWUPNNXNIDOE-DQYQWZCESA-N	-1	0	460.490	2.047	50	10		JECARM
COC(=O)Cc1c(C)c2ccc([O-])c(CN3CCn4c(nnc4C(F)(F)F)C3)c2oc1=O	ZINC000095477425	569724340	/nfs/dbraw/zinc/72/43/40/569724340.db2.gz	APINARFHXYYNPN-UHFFFAOYSA-N	-1	0	452.389	2.149	50	10		JECARM
COc1ccc(NC=C2C(=O)[N-]C(=O)N(CCc3ccc(OC)c(OC)c3)C2=O)c(OC)c1	ZINC000101074024	569781349	/nfs/dbraw/zinc/78/13/49/569781349.db2.gz	BLCIRVYPZAKUMQ-SSZFMOIBSA-N	-1	0	455.467	2.338	50	10		JECARM
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)[N-]C(=S)N(c2cccc(OC)c2)C1=O	ZINC000102550438	569814272	/nfs/dbraw/zinc/81/42/72/569814272.db2.gz	KKNRFTSTJZYYKP-ZPBCLNFZSA-N	-1	0	478.530	2.182	50	10		JECARM
COC(=O)c1ccc(/C=C2/SC(=S)N(CCC(=O)N3CSC[C@@H]3C(=O)[O-])C2=O)cc1	ZINC000001772062	194136912	/nfs/dbraw/zinc/13/69/12/194136912.db2.gz	RISNCOZLFRTGHL-SJWLEHQBSA-N	-1	0	466.562	2.051	50	10		JECARM
Cc1ccc(S(=O)(=O)Oc2ccc(Br)cc2C=C2C(=O)[N-]C(=O)NC2=O)cc1	ZINC000002949645	194177277	/nfs/dbraw/zinc/17/72/77/194177277.db2.gz	SULOFGGRKMOYDI-UHFFFAOYSA-N	-1	0	465.281	2.275	50	10		JECARM
CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000002950257	194177406	/nfs/dbraw/zinc/17/74/06/194177406.db2.gz	LFNYYZKMPNDLRQ-UHFFFAOYSA-N	-1	0	461.408	2.351	50	10		JECARM
NS(=O)(=O)c1ccc(-n2cccc2/C=C2/C(=O)[N-]N(c3ccc(Br)cc3)C2=O)cc1	ZINC000016156280	527306531	/nfs/dbraw/zinc/30/65/31/527306531.db2.gz	AXZDWQMSNSOZHK-PDGQHHTCSA-N	-1	0	487.335	2.349	50	10		JECARM
COC(=O)c1ccc(/C=C2\SC(=S)N(CCC(=O)N3CS[C@@H](C(=O)[O-])C3)C2=O)cc1	ZINC000002301187	554139641	/nfs/dbraw/zinc/13/96/41/554139641.db2.gz	YBAXASPNRTWIPV-YLHGKKIISA-N	-1	0	466.562	2.051	50	10		JECARM
COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)[N-]C(=O)N(c2cc(OC)ccc2OC)C1=O	ZINC000002448004	554215295	/nfs/dbraw/zinc/21/52/95/554215295.db2.gz	LTHPARAGBNYZON-XEYRCQSKSA-N	-1	0	492.488	2.026	50	10		JECARM
COc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(CC(=O)[O-])C3=O)c3ccccc32)cc1	ZINC000015230940	555889442	/nfs/dbraw/zinc/88/94/42/555889442.db2.gz	KPQNRPKNLZCXLQ-HNENSFHCSA-N	-1	0	483.527	2.337	50	10		JECARM
[NH3+]CCCCCC(=O)N[C@@H](CC1=CC(=NNc2ccc(NC(=O)C(=O)[O-])cc2)C(=O)C=C1)C(=O)[O-]	ZINC000027534297	556293793	/nfs/dbraw/zinc/29/37/93/556293793.db2.gz	RBPUMVZOKGETHG-BWBFJQJUSA-N	-1	0	485.497	2.462	50	10		JECARM
COc1c2c(cc3c1[C@H](CNC=C1C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C1=O)N(C)CC3)OCO2	ZINC000019361372	556345271	/nfs/dbraw/zinc/34/52/71/556345271.db2.gz	HOTPAPZVWJPUEF-RNIVLKNTSA-N	-1	0	498.923	2.363	50	10	biogenic	JECARM
O=C(c1ccco1)N1CCN(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)CC1	ZINC000008452789	562939459	/nfs/dbraw/zinc/93/94/59/562939459.db2.gz	OEFUDZPAMJZGSB-NTCAYCPXSA-N	-1	0	489.351	2.132	50	10		JECARM
COC(=O)c1cc(OC)c(OC)c(OC)c1NC=C1C(=O)[N-]C(=O)N(Cc2ccccc2)C1=O	ZINC000100091123	569752737	/nfs/dbraw/zinc/75/27/37/569752737.db2.gz	ICGIPDVGXSJCQO-PTNGSMBKSA-N	-1	0	469.450	2.073	50	10		JECARM
COc1ccccc1C(=O)NN1C(=O)/C(=C2\c3ccccc3N(CC(=O)[O-])C2=O)SC1=S	ZINC000001786676	194140202	/nfs/dbraw/zinc/14/02/02/194140202.db2.gz	YHGKQZQXXJXQFL-MSUUIHNZSA-N	-1	0	469.500	2.043	50	10		JECARM
COc1c2c(cc(CCN(C)C(=O)c3ccccc3Cl)c1C=C1C(=O)[N-]C(=O)NC1=O)OCO2	ZINC000012660624	195080333	/nfs/dbraw/zinc/08/03/33/195080333.db2.gz	MRHUFRUCYKPMIM-UHFFFAOYSA-N	-1	0	485.880	2.141	50	10	biogenic	JECARM
NS(=O)(=O)c1ccc(-n2cccc2/C=C2\C(=O)[N-]N(c3cccc(Br)c3)C2=O)cc1	ZINC000000678068	553751424	/nfs/dbraw/zinc/75/14/24/553751424.db2.gz	JFDJMLCOXWQSMX-LDADJPATSA-N	-1	0	487.335	2.349	50	10		JECARM
COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)[N-]C(=O)N(c2ccc(OC)cc2)C1=O	ZINC000002383683	554176754	/nfs/dbraw/zinc/17/67/54/554176754.db2.gz	ATGGLPAUTPUMTD-ITICKHJUSA-N	-1	0	462.462	2.017	50	10		JECARM
COc1cccc(N2C(=O)/C(=C\c3ccc(N4CCOCC4)cc3OC)C(=O)[N-]C2=S)c1	ZINC000006182007	554515981	/nfs/dbraw/zinc/51/59/81/554515981.db2.gz	POIAOLAQNNVVBG-UNOMPAQXSA-N	-1	0	453.520	2.372	50	10		JECARM
CCOC(=O)COc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(OC)cc3)C2=O)cc1OC	ZINC000009310982	555087315	/nfs/dbraw/zinc/08/73/15/555087315.db2.gz	BPOAKGZGRJKDBQ-GZTJUZNOSA-N	-1	0	470.503	2.477	50	10		JECARM
COc1ccccc1[N-]S(=O)(=O)c1cc(NC=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1C	ZINC000009546085	555340176	/nfs/dbraw/zinc/34/01/76/555340176.db2.gz	IKBQMIBGNYXUAD-UHFFFAOYSA-N	-1	0	458.496	2.151	50	10		JECARM
COc1c2c(cc3c1[C@@H](CNC=C1C(=O)[N-]C(=O)N(c4ccccc4Cl)C1=O)N(C)CC3)OCO2	ZINC000019361798	556345369	/nfs/dbraw/zinc/34/53/69/556345369.db2.gz	XXYOYPCHRJQHRH-OOXMNIKJSA-N	-1	0	498.923	2.363	50	10	biogenic	JECARM
COc1cccc([C@H]2CC(c3ccccc3NS(C)(=O)=O)=NN2C(=O)CCC(=O)[O-])c1O	ZINC000056978330	569593765	/nfs/dbraw/zinc/59/37/65/569593765.db2.gz	ODXUGEKGBXCRCV-QGZVFWFLSA-N	-1	0	461.496	2.315	50	10		JECARM
COc1ccc(N2CCN(c3cc(C(=O)[O-])c4cc(NS(=O)(=O)N(C)C)ccc4n3)CC2)cc1	ZINC000032985186	569608322	/nfs/dbraw/zinc/60/83/22/569608322.db2.gz	QMGQFAILBQNDMK-UHFFFAOYSA-N	-1	0	485.566	2.487	50	10		JECARM
COc1cccc(N2C(=O)[N-]C(=O)C(=Cc3c(CCN(C)C(C)=O)cc4c(c3OC)OCO4)C2=O)c1	ZINC000085893377	569716459	/nfs/dbraw/zinc/71/64/59/569716459.db2.gz	MIODINXBXQQPIH-XDHOZWIPSA-N	-1	0	495.488	2.120	50	10	biogenic	JECARM
CCCCCCN1C(=O)[N-]C(=O)C(=CNC[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)C1=O	ZINC000100750933	569768827	/nfs/dbraw/zinc/76/88/27/569768827.db2.gz	NUISROJODGIQFP-MOKGIYGOSA-N	-1	0	472.542	2.085	50	10	biogenic	JECARM
COC(=O)c1ccc(/C=C2/SC(=S)N(CCC(=O)N3CSC[C@H]3C(=O)[O-])C2=O)cc1	ZINC000001772059	194137048	/nfs/dbraw/zinc/13/70/48/194137048.db2.gz	RISNCOZLFRTGHL-JGWKKKPCSA-N	-1	0	466.562	2.051	50	10		JECARM
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CC(=O)[O-])C3=O)c(NC[C@@H](O)c3ccccc3)nc12	ZINC000001880162	194151953	/nfs/dbraw/zinc/15/19/53/194151953.db2.gz	RQXGDKVVTJMJNG-FNTDYBJHSA-N	-1	0	496.570	2.434	50	10		JECARM
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCC(=O)[O-])C3=O)c(N3C[C@@H](C)O[C@@H](C)C3)nc12	ZINC000013427234	525455239	/nfs/dbraw/zinc/45/52/39/525455239.db2.gz	LTYNPCKLJDQZGU-BHPHJWIOSA-N	-1	0	488.591	2.292	50	10		JECARM
COc1cc(/C=C2/SC(=S)N(CCS(=O)(=O)[O-])C2=O)cc(Br)c1O	ZINC000002825385	554365981	/nfs/dbraw/zinc/36/59/81/554365981.db2.gz	SIFWDWNISFECFU-UXBLZVDNSA-N	-1	0	454.345	2.252	50	10		JECARM
COc1c2c(cc(CCN(C)C(C)=O)c1/C=C1/C(=O)[N-]C(=O)N(c3ccccc3C)C1=O)OCO2	ZINC000008917852	554813615	/nfs/dbraw/zinc/81/36/15/554813615.db2.gz	XHLNFGQJSROEDP-PDGQHHTCSA-N	-1	0	479.489	2.420	50	10	biogenic	JECARM
COc1ccc(OC)c(N2C(=O)[N-]C(=O)C(=CNc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c1	ZINC000009318583	555093574	/nfs/dbraw/zinc/09/35/74/555093574.db2.gz	YCBDADFDHFNHEK-GHRIWEEISA-N	-1	0	477.477	2.080	50	10		JECARM
[NH3+]CCCCCC(=O)N[C@H](CC1=CC(=NNc2ccc(NC(=O)C(=O)[O-])cc2)C(=O)C=C1)C(=O)[O-]	ZINC000027534300	556293865	/nfs/dbraw/zinc/29/38/65/556293865.db2.gz	RBPUMVZOKGETHG-UDYULJFISA-N	-1	0	485.497	2.462	50	10		JECARM
O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)o1	ZINC000018173455	556298082	/nfs/dbraw/zinc/29/80/82/556298082.db2.gz	XALDBMHPCVGKBP-UHFFFAOYSA-N	-1	0	460.518	2.118	50	10		JECARM
CCOc1c(I)cc(Br)cc1C=C1C(=O)[N-]C(=O)NC1=O	ZINC000008443617	569590588	/nfs/dbraw/zinc/59/05/88/569590588.db2.gz	HPXRLDZBQPKUAN-UHFFFAOYSA-N	-1	0	465.041	2.202	50	10		JECARM
CCCCCCN1C(=O)[N-]C(=O)C(=CNC[C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)C1=O	ZINC000100750930	569768842	/nfs/dbraw/zinc/76/88/42/569768842.db2.gz	NUISROJODGIQFP-NWNNTGRJSA-N	-1	0	472.542	2.085	50	10	biogenic	JECARM
COc1ccccc1N1C(=O)C(=CNc2c(C)n(C)n(-c3ccccc3)c2=O)C(=O)[N-]C1=S	ZINC000100799774	569770364	/nfs/dbraw/zinc/77/03/64/569770364.db2.gz	HOMXDMNWLZJXOW-DTQAZKPQSA-N	-1	0	463.519	2.237	50	10		JECARM
Cc1c(NC=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)c(=O)n(-c2ccccc2)n1C	ZINC000101087120	569782067	/nfs/dbraw/zinc/78/20/67/569782067.db2.gz	OVVBPQTWTIHWFQ-QINSGFPZSA-N	-1	0	451.483	2.367	50	10		JECARM
COc1ccc(CCN2C(=O)[N-]C(=O)C(=CNc3ccc4oc(=O)ccc4c3)C2=O)cc1OC	ZINC000101439778	569797618	/nfs/dbraw/zinc/79/76/18/569797618.db2.gz	KKYRGOYJDPKWBG-LGMDPLHJSA-N	-1	0	463.446	2.427	50	10		JECARM
COc1c2c(cc3c1[C@@H](CNC=C1C(=O)[N-]C(=O)N(c4ccc(C)c(C)c4)C1=O)N(C)CC3)OCO2	ZINC000020410803	521891038	/nfs/dbraw/zinc/89/10/38/521891038.db2.gz	OATDKCWTINWDON-ZYNFKGNASA-N	-1	0	492.532	2.326	50	10	biogenic	JECARM
CCCCCCn1c(=O)[nH]c2nc3cc(NC=C4C(=O)[N-]C(=O)NC4=O)ccc3nc2c1=O	ZINC000020151872	555668929	/nfs/dbraw/zinc/66/89/29/555668929.db2.gz	AJZLIOZCGJIIJW-UHFFFAOYSA-N	-1	0	451.443	2.128	50	10		JECARM
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)cc(I)c1O	ZINC000015837698	556021316	/nfs/dbraw/zinc/02/13/16/556021316.db2.gz	HHTHESCEGWRIED-WUXMJOGZSA-N	-1	0	480.214	2.377	50	10		JECARM
O=c1cc(-c2ccccc2)c2ccc([O-])c(CN3CCN([C@@H]4CCS(=O)(=O)C4)CC3)c2o1	ZINC000095475176	569724245	/nfs/dbraw/zinc/72/42/45/569724245.db2.gz	DCKKVHCNLXXSHN-GOSISDBHSA-N	-1	0	454.548	2.470	50	10	biogenic	JECARM
COC(=O)C[C@@H](c1cnn(C)c1)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2	ZINC000096115328	569734541	/nfs/dbraw/zinc/73/45/41/569734541.db2.gz	SUHOTZZYAPLJEF-LBPRGKRZSA-N	-1	0	468.418	2.417	50	10	biogenic	JECARM
COc1ccc(OC)c(N2C(=O)C(=CNc3c(C)n(C)n(-c4ccccc4)c3=O)C(=O)[N-]C2=S)c1	ZINC000100587508	569765333	/nfs/dbraw/zinc/76/53/33/569765333.db2.gz	YMOBNKQXTQKQFD-GHRIWEEISA-N	-1	0	493.545	2.245	50	10		JECARM
COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccc(OC)cc2O)[NH2+][C@]3(CCSC)C(=O)[O-])cc1	ZINC000230007275	570043372	/nfs/dbraw/zinc/04/33/72/570043372.db2.gz	XFHSYDWHPZOBMB-XHOYROJHSA-N	-1	0	486.546	2.436	50	10		JECARM
CN1C(=O)C(=Cc2cc(Br)c([O-])c(I)c2)C(=O)N(C)C1=O	ZINC000001206913	194070265	/nfs/dbraw/zinc/07/02/65/194070265.db2.gz	HJJZWKBMHNJPGE-UHFFFAOYSA-N	-1	0	465.041	2.193	50	10		JECARM
O=C1[N-]C(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1ccc(I)o1	ZINC000001211500	194071402	/nfs/dbraw/zinc/07/14/02/194071402.db2.gz	DPPWRHMRFVOYFV-UXBLZVDNSA-N	-1	0	452.160	2.279	50	10		JECARM
COc1cc(NC(=O)c2ccc3c(c2)C(=O)N(C[C@@H]2CCCO2)C3=O)c(C(=O)[O-])cc1OC	ZINC000001216933	194072915	/nfs/dbraw/zinc/07/29/15/194072915.db2.gz	BPZOEGYBUGVRCE-ZDUSSCGKSA-N	-1	0	454.435	2.429	50	10		JECARM
CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(Br)c1OS(=O)(=O)c1ccccc1	ZINC000002966792	194184584	/nfs/dbraw/zinc/18/45/84/194184584.db2.gz	DHMIPMSOHOMZAJ-UHFFFAOYSA-N	-1	0	495.307	2.365	50	10		JECARM
COc1c2c(cc3c1[C@@H](CNC=C1C(=O)[N-]C(=O)N(c4ccccc4C)C1=O)N(C)CC3)OCO2	ZINC000020411160	521889136	/nfs/dbraw/zinc/88/91/36/521889136.db2.gz	YPFSTCHJONPCIR-MUMAZLPKSA-N	-1	0	478.505	2.018	50	10	biogenic	JECARM
COc1ccc(-c2coc3c(ccc([O-])c3CN3CCN([C@@H]4CCS(=O)(=O)C4)CC3)c2=O)cc1	ZINC000095471363	523157430	/nfs/dbraw/zinc/15/74/30/523157430.db2.gz	SKZORKTZFMTBQC-GOSISDBHSA-N	-1	0	484.574	2.479	50	10	biogenic	JECARM
COc1c2c(cc3c1[C@@H](CNC=C1C(=O)[N-]C(=O)N(c4cccc(Cl)c4)C1=O)N(C)CC3)OCO2	ZINC000002106983	554046915	/nfs/dbraw/zinc/04/69/15/554046915.db2.gz	PRRMHMWHKWJYKF-LPPOOGIUSA-N	-1	0	498.923	2.363	50	10	biogenic	JECARM
COc1ccc(CCN2C(=O)[N-]C(=O)C(=CNc3ccc(NC(C)=O)cc3)C2=O)cc1OC	ZINC000009463024	555232426	/nfs/dbraw/zinc/23/24/26/555232426.db2.gz	YIYRLFJOQLGDMQ-QGOAFFKASA-N	-1	0	452.467	2.279	50	10		JECARM
COc1ccc(N2CCN(S(=O)(=O)c3ccc(-n4[n-]c(=O)c5ccccc5c4=O)cc3)CC2)cc1	ZINC000009561387	555359403	/nfs/dbraw/zinc/35/94/03/555359403.db2.gz	IMXPOIKEJFLOHI-UHFFFAOYSA-N	-1	0	492.557	2.199	50	10		JECARM
COc1cccc(N2C(=O)C(=CNc3c(C)n(C)n(-c4ccccc4)c3=O)C(=O)[N-]C2=S)c1	ZINC000013809720	555624492	/nfs/dbraw/zinc/62/44/92/555624492.db2.gz	PXMNRGVOVKIXIP-QGOAFFKASA-N	-1	0	463.519	2.237	50	10		JECARM
COC(=O)c1ccc2c(c1)[n-]c(=S)n(CCN1CCN(c3ccc(OC)cc3)CC1)c2=O	ZINC000012415769	555977058	/nfs/dbraw/zinc/97/70/58/555977058.db2.gz	LRTYBBPPKPWEPU-UHFFFAOYSA-N	-1	0	454.552	2.303	50	10		JECARM
COC(=O)c1ccc(N2[N-]C(=O)/C(=C/c3ccc(-c4ccc5c(c4)C(=O)NC5=O)o3)C2=O)cc1	ZINC000032099542	556416182	/nfs/dbraw/zinc/41/61/82/556416182.db2.gz	FLRMEFCLOOEBMI-WQRHYEAKSA-N	-1	0	457.398	2.078	50	10		JECARM
O=c1cc(-c2ccccc2)c2ccc([O-])c(CN3CCN([C@H]4CCS(=O)(=O)C4)CC3)c2o1	ZINC000095475177	569724161	/nfs/dbraw/zinc/72/41/61/569724161.db2.gz	DCKKVHCNLXXSHN-SFHVURJKSA-N	-1	0	454.548	2.470	50	10	biogenic	JECARM
COC(=O)C[C@H](c1ccnn1C)C1=C2OC(c3ccc(O)c(O)c3)C(=O)C(O)=C2C(=O)C=C1[O-]	ZINC000096114051	569733261	/nfs/dbraw/zinc/73/32/61/569733261.db2.gz	JVCMVMCNAPHTBY-LLVKDONJSA-N	-1	0	468.418	2.417	50	10	biogenic	JECARM
COc1ccc(OC)c(NC=C2C(=O)[N-]C(=O)N(CCc3ccc(OC)c(OC)c3)C2=O)c1	ZINC000101031202	569780152	/nfs/dbraw/zinc/78/01/52/569780152.db2.gz	GLJKQQICXASCKT-SSZFMOIBSA-N	-1	0	455.467	2.338	50	10		JECARM
COc1cc(CNC=C2C(=O)[N-]C(=O)N(CCc3ccc(OC)c(OC)c3)C2=O)cc(OC)c1	ZINC000101089960	569782131	/nfs/dbraw/zinc/78/21/31/569782131.db2.gz	QEOPRWTYVRQTTC-RGEXLXHISA-N	-1	0	469.494	2.016	50	10		JECARM
CCOC(=O)c1cc(OCCOC)c(OCCOC)cc1[N-]S(=O)(=O)c1cccc2nonc21	ZINC000008626496	521446005	/nfs/dbraw/zinc/44/60/05/521446005.db2.gz	BJZXNWLRWAZGQR-UHFFFAOYSA-N	-1	0	495.510	2.251	50	10		JECARM
O=C(Cn1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3)C2=O)c2ccccc21)N1CCOCC1	ZINC000009259939	527363852	/nfs/dbraw/zinc/36/38/52/527363852.db2.gz	ZEJOGDWSTOPGDV-ZHZULCJRSA-N	-1	0	458.474	2.167	50	10		JECARM
O=C(c1ccco1)N1CCN(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)CC1	ZINC000002178839	554078839	/nfs/dbraw/zinc/07/88/39/554078839.db2.gz	OEFUDZPAMJZGSB-QINSGFPZSA-N	-1	0	489.351	2.132	50	10		JECARM
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)[N-]C(=O)N(c2cccc(OC)c2)C1=O	ZINC000002195313	554088965	/nfs/dbraw/zinc/08/89/65/554088965.db2.gz	COXPCPFIFVGUGZ-ZPBCLNFZSA-N	-1	0	462.462	2.017	50	10		JECARM
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)[N-]C(=O)N(c2cc(OC)ccc2OC)C1=O	ZINC000002448002	554215283	/nfs/dbraw/zinc/21/52/83/554215283.db2.gz	LTHPARAGBNYZON-UMEYKSNOSA-N	-1	0	492.488	2.026	50	10		JECARM
O=C([O-])CCCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCOCC2)SC1=S	ZINC000008872592	554769264	/nfs/dbraw/zinc/76/92/64/554769264.db2.gz	IQCIMQHGXYLYBP-PEZBUJJGSA-N	-1	0	488.591	2.377	50	10		JECARM
Cc1nn2c(nc(COc3ccc(/C=C4\C(=O)[N-]N(c5ccccc5)C4=O)cc3)cc2=O)s1	ZINC000020331830	555776913	/nfs/dbraw/zinc/77/69/13/555776913.db2.gz	HEVDRGAGZRXLHI-YBFXNURJSA-N	-1	0	459.487	2.500	50	10		JECARM
COC(=O)C[C@@H](c1ccnn1C)C1=C2OC(c3ccc(O)c(O)c3)C(=O)C(O)=C2C(=O)C=C1[O-]	ZINC000096114052	569733268	/nfs/dbraw/zinc/73/32/68/569733268.db2.gz	JVCMVMCNAPHTBY-NSHDSACASA-N	-1	0	468.418	2.417	50	10	biogenic	JECARM
Cc1c(NC=C2C(=O)[N-]C(=O)N(CCc3ccc(F)cc3)C2=O)c(=O)n(-c2ccccc2)n1C	ZINC000100773558	569769607	/nfs/dbraw/zinc/76/96/07/569769607.db2.gz	WEEXUPRKDOVISY-RGEXLXHISA-N	-1	0	463.469	2.240	50	10		JECARM
CC(=O)Nc1ccc(S(=O)(=O)NC2=NC(=O)/C(=C\c3cc([N+](=O)[O-])ccc3[O-])S2)cc1	ZINC000211002563	569876055	/nfs/dbraw/zinc/87/60/55/569876055.db2.gz	KLUQIPJGEVOUGL-CXUHLZMHSA-N	-1	0	462.465	2.208	50	10		JECARM
COc1ccc(N2CCN3c4ccc([N+](=O)[O-])cc4C[C@]4(C(=O)NC(=O)N(C)C4=O)[C@@H]3C2)cc1	ZINC000227049683	570039626	/nfs/dbraw/zinc/03/96/26/570039626.db2.gz	IRUXAIBRSDFDEW-WMZHIEFXSA-N	-1	0	465.466	2.390	50	10		JECARM
CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(I)c1OC(=O)c1ccco1	ZINC000001118856	194032005	/nfs/dbraw/zinc/03/20/05/194032005.db2.gz	FDGZBRULGVFFMH-UHFFFAOYSA-N	-1	0	496.213	2.252	50	10		JECARM
COc1cc(NC(=O)c2ccc3c(c2)C(=O)N(C[C@H]2CCCO2)C3=O)c(C(=O)[O-])cc1OC	ZINC000001216932	194073011	/nfs/dbraw/zinc/07/30/11/194073011.db2.gz	BPZOEGYBUGVRCE-CYBMUJFWSA-N	-1	0	454.435	2.429	50	10		JECARM
COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1	ZINC000002950146	194177332	/nfs/dbraw/zinc/17/73/32/194177332.db2.gz	MXVLHTNKNXOFFK-UHFFFAOYSA-N	-1	0	495.307	2.283	50	10		JECARM
COc1ccc(N2CCN(C(=O)CC[C@@H]3N=C4c5ccccc5[N-]C(=S)N4C3=O)CC2)cc1	ZINC000002966812	194184351	/nfs/dbraw/zinc/18/43/51/194184351.db2.gz	PCQWRSINGFOVDL-FQEVSTJZSA-N	-1	0	463.563	2.492	50	10		JECARM
CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(=O)OC)c(OC)c3)C2=O)cc1	ZINC000009310770	194683810	/nfs/dbraw/zinc/68/38/10/194683810.db2.gz	PLJTZTNXIPARPS-GZTJUZNOSA-N	-1	0	454.435	2.312	50	10		JECARM
CCCCCCN1C(=O)[N-]C(=O)C(=CNC[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)C1=O	ZINC000020410721	520076698	/nfs/dbraw/zinc/07/66/98/520076698.db2.gz	NUISROJODGIQFP-WBILKINKSA-N	-1	0	472.542	2.085	50	10		JECARM
COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)[N-]C(=O)N(c2cccc(OC)c2)C1=O	ZINC000002195319	523591459	/nfs/dbraw/zinc/59/14/59/523591459.db2.gz	COXPCPFIFVGUGZ-ITICKHJUSA-N	-1	0	462.462	2.017	50	10		JECARM
COc1cc(/C=C2/C(=O)[N-]N(c3ccc(C)c(C)c3)C2=O)ccc1OCC(=O)N1CCOCC1	ZINC000008443053	554592700	/nfs/dbraw/zinc/59/27/00/554592700.db2.gz	BURZANHVOMPEDF-MOSHPQCFSA-N	-1	0	465.506	2.011	50	10		JECARM
COc1ccc(N2C(=O)C(=CNc3c(C)n(C)n(-c4ccccc4)c3=O)C(=O)[N-]C2=S)cc1	ZINC000009012389	554864560	/nfs/dbraw/zinc/86/45/60/554864560.db2.gz	IPSRTEUZJDBFFI-QGOAFFKASA-N	-1	0	463.519	2.237	50	10		JECARM
COc1ccccc1N1C(=O)C(=CNc2c(C)n(C)n(-c3ccccc3)c2=O)C(=O)[N-]C1=S	ZINC000013810595	555625869	/nfs/dbraw/zinc/62/58/69/555625869.db2.gz	HOMXDMNWLZJXOW-SSZFMOIBSA-N	-1	0	463.519	2.237	50	10		JECARM
COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)[N-]C(=S)N(c2cccc(OC)c2)C1=O	ZINC000102550443	569814240	/nfs/dbraw/zinc/81/42/40/569814240.db2.gz	KKNRFTSTJZYYKP-ITICKHJUSA-N	-1	0	478.530	2.182	50	10		JECARM
O=C(C[C@@H](c1ccc2c(c1)OCO2)c1c([O-])nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1	ZINC000217818860	569881791	/nfs/dbraw/zinc/88/17/91/569881791.db2.gz	KVRDCKVJPNENMM-KRWDZBQOSA-N	-1	0	489.484	2.421	50	10	biogenic	JECARM
COc1c2c(cc3c1[C@@H](CNC=C1C(=O)[N-]C(=S)N(c4ccccc4F)C1=O)N(C)CC3)OCO2	ZINC000020410749	521890410	/nfs/dbraw/zinc/89/04/10/521890410.db2.gz	DRXYPGJWJRWFHW-OOXMNIKJSA-N	-1	0	498.536	2.013	50	10	biogenic	JECARM
Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CC(=O)N4CCOCC4)c4ccccc34)C2=O)cc1	ZINC000009259908	524926735	/nfs/dbraw/zinc/92/67/35/524926735.db2.gz	DSMVZOBEKJQPPA-KGENOOAVSA-N	-1	0	472.501	2.475	50	10		JECARM
O=C1[N-]C(=O)C(=Cc2ccc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c([N+](=O)[O-])c2)C(=O)N1	ZINC000016428130	527046530	/nfs/dbraw/zinc/04/65/30/527046530.db2.gz	COJAKRSOICFXJU-UHFFFAOYSA-N	-1	0	466.410	2.419	50	10		JECARM
NS(=O)(=O)c1ccc(-n2cccc2/C=C2/C(=O)[N-]N(c3ccc(F)c(Cl)c3)C2=O)cc1	ZINC000000678055	553751390	/nfs/dbraw/zinc/75/13/90/553751390.db2.gz	YXJILTLZWITXPD-YBEGLDIGSA-N	-1	0	460.874	2.379	50	10		JECARM
COc1c2c(cc3c1[C@@H](CNC=C1C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C1=O)N(C)CC3)OCO2	ZINC000002087775	554032864	/nfs/dbraw/zinc/03/28/64/554032864.db2.gz	HOTPAPZVWJPUEF-LPPOOGIUSA-N	-1	0	498.923	2.363	50	10	biogenic	JECARM
COC(=O)c1ccc(/C=C2\SC(=S)N(CCC(=O)N3CS[C@H](C(=O)[O-])C3)C2=O)cc1	ZINC000002301185	554139609	/nfs/dbraw/zinc/13/96/09/554139609.db2.gz	YBAXASPNRTWIPV-MQJVFOOVSA-N	-1	0	466.562	2.051	50	10		JECARM
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)[N-]C(=O)N(c2ccc(F)cc2)C1=O	ZINC000002392406	554180091	/nfs/dbraw/zinc/18/00/91/554180091.db2.gz	NRJCWSNIFQXTOM-WPNIOXTASA-N	-1	0	450.426	2.148	50	10		JECARM
CN1C(=O)/C(=C\c2cn(CC(=O)[O-])c3ccccc23)c2cc(S(=O)(=O)N3CCOCC3)ccc21	ZINC000008778011	554674954	/nfs/dbraw/zinc/67/49/54/554674954.db2.gz	UAIRMLOJLYYAOF-NDENLUEZSA-N	-1	0	481.530	2.264	50	10		JECARM
COc1ccc(CN2C(=O)[N-]C(=O)C(=CNc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1	ZINC000009043818	554869671	/nfs/dbraw/zinc/86/96/71/554869671.db2.gz	FNMNMAGGCMFWKG-CPNJWEJPSA-N	-1	0	461.478	2.067	50	10		JECARM
COc1cccc([C@@H]2CC(c3ccccc3NS(C)(=O)=O)=NN2C(=O)CCC(=O)[O-])c1O	ZINC000056978329	569593768	/nfs/dbraw/zinc/59/37/68/569593768.db2.gz	ODXUGEKGBXCRCV-KRWDZBQOSA-N	-1	0	461.496	2.315	50	10		JECARM
COC(=O)C[C@H](c1cnn(C)c1)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2	ZINC000096115327	569734337	/nfs/dbraw/zinc/73/43/37/569734337.db2.gz	SUHOTZZYAPLJEF-GFCCVEGCSA-N	-1	0	468.418	2.417	50	10	biogenic	JECARM
CCOC(=O)C1CCN(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)CC1	ZINC000101328338	569793415	/nfs/dbraw/zinc/79/34/15/569793415.db2.gz	JBSUBNDIBIBGNM-RVDMUPIBSA-N	-1	0	466.357	2.356	50	10		JECARM
O=C(C[C@H](c1ccc2c(c1)OCO2)c1c([O-])nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1	ZINC000217818794	569881786	/nfs/dbraw/zinc/88/17/86/569881786.db2.gz	KVRDCKVJPNENMM-QGZVFWFLSA-N	-1	0	489.484	2.421	50	10	biogenic	JECARM
COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1	ZINC000002966247	194184497	/nfs/dbraw/zinc/18/44/97/194184497.db2.gz	IWNPHJNACOSNJG-UHFFFAOYSA-N	-1	0	450.856	2.174	50	10		JECARM
CC(=O)N1c2ccccc2/C(=C2/SC(=S)N([N-]S(=O)(=O)c3ccc(C)cc3)C2=O)C1=O	ZINC000013555352	519639832	/nfs/dbraw/zinc/63/98/32/519639832.db2.gz	XSZRJNMLZVCUNC-MSUUIHNZSA-N	-1	0	473.557	2.353	50	10		JECARM
COc1c2c(cc3c1[C@H](CNC=C1C(=O)[N-]C(=O)N(c4ccc(C)c(C)c4)C1=O)N(C)CC3)OCO2	ZINC000020410801	521889927	/nfs/dbraw/zinc/88/99/27/521889927.db2.gz	OATDKCWTINWDON-LOHYDARVSA-N	-1	0	492.532	2.326	50	10	biogenic	JECARM
O=C([O-])c1ccc(NNC(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1	ZINC000016190902	526379359	/nfs/dbraw/zinc/37/93/59/526379359.db2.gz	LXTTZRRBONBAKO-UHFFFAOYSA-N	-1	0	470.960	2.373	50	10		JECARM
COc1c2c(cc3c1[C@@H](CNC=C1C(=O)[N-]C(=S)N(c4ccccc4F)C1=O)N(C)CC3)OCO2	ZINC000002145723	554066239	/nfs/dbraw/zinc/06/62/39/554066239.db2.gz	DRXYPGJWJRWFHW-IDKBZEPQSA-N	-1	0	498.536	2.013	50	10		JECARM
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)[N-]C(=O)N(c2ccc(OC)cc2)C1=O	ZINC000002383679	554176775	/nfs/dbraw/zinc/17/67/75/554176775.db2.gz	ATGGLPAUTPUMTD-ZPBCLNFZSA-N	-1	0	462.462	2.017	50	10		JECARM
COc1cc(S(=O)(=O)N2CCCCC2)ccc1NC=C1C(=O)[N-]C(=O)N(c2ccccc2)C1=O	ZINC000008442820	554592540	/nfs/dbraw/zinc/59/25/40/554592540.db2.gz	XANVGENGDJPQIA-OBGWFSINSA-N	-1	0	484.534	2.449	50	10		JECARM
O=C(Cn1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c2ccccc21)NC[C@@H]1CCCO1	ZINC000017179683	556234373	/nfs/dbraw/zinc/23/43/73/556234373.db2.gz	DGZWSUZGKURVNN-BCUAHEQISA-N	-1	0	476.489	2.396	50	10		JECARM
COc1ccc(-c2coc3c(ccc([O-])c3CN3CCN([C@H]4CCS(=O)(=O)C4)CC3)c2=O)cc1	ZINC000095471364	569723407	/nfs/dbraw/zinc/72/34/07/569723407.db2.gz	SKZORKTZFMTBQC-SFHVURJKSA-N	-1	0	484.574	2.479	50	10	biogenic	JECARM
CC1=NN(c2ccc(Br)cc2)C(=O)C1=CNc1ccc(S(=O)(=O)NCCO)cc1	ZINC000101114388	569783478	/nfs/dbraw/zinc/78/34/78/569783478.db2.gz	BUYJHNHMLPCOMK-LDADJPATSA-N	-1	0	479.356	2.438	50	10		JECARM
CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(Cc3ccccc3)c2[O-])C[C@H]1c1ccc(N(C)C)cc1	ZINC000101765129	569804053	/nfs/dbraw/zinc/80/40/53/569804053.db2.gz	GQTDLUKXUFUTSU-FQEVSTJZSA-N	-1	0	461.522	2.444	50	10		JECARM
O=C1[N-]C(=O)N(c2ccccc2)C(=O)C1=CNc1ccc(S(=O)(=O)N2CCCCC2)cc1	ZINC000103732772	569837554	/nfs/dbraw/zinc/83/75/54/569837554.db2.gz	SUSDUUKFIXBCFE-XDJHFCHBSA-N	-1	0	454.508	2.440	50	10		JECARM
COc1ccc(C(=O)Oc2c(Br)cc(C=C3C(=O)[N-]C(=O)NC3=O)cc2OC)cc1	ZINC000001198366	194068134	/nfs/dbraw/zinc/06/81/34/194068134.db2.gz	SZOOSFPHCYMOLC-UHFFFAOYSA-N	-1	0	475.251	2.435	50	10		JECARM
Cc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2cn(CC(=O)N3CCOCC3)c3ccccc23)C1=O	ZINC000009260123	194642175	/nfs/dbraw/zinc/64/21/75/194642175.db2.gz	OJPVTFNVKDOOJW-XSFVSMFZSA-N	-1	0	472.501	2.475	50	10		JECARM
COC(=O)c1ccc(Oc2coc3c(ccc([O-])c3CN3CCN(CCO)CC3)c2=O)cc1	ZINC000020395367	522148925	/nfs/dbraw/zinc/14/89/25/522148925.db2.gz	SPVDFCDXYYQCHN-UHFFFAOYSA-N	-1	0	454.479	2.187	50	10		JECARM
COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)[N-]C(=O)N(c2ccccc2OC)C1=O	ZINC000002393768	554180744	/nfs/dbraw/zinc/18/07/44/554180744.db2.gz	PYDQFXQMVZWLJO-IYICPGQYSA-N	-1	0	462.462	2.017	50	10		JECARM
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)[N-]C(=O)N(c2ccccc2OC)C1=O	ZINC000002393766	554180777	/nfs/dbraw/zinc/18/07/77/554180777.db2.gz	PYDQFXQMVZWLJO-QCUIPMNBSA-N	-1	0	462.462	2.017	50	10		JECARM
O=C1[N-]C(=O)N(c2ccc(I)cc2)C(=O)C1=CNCc1ccc2c(c1)OCO2	ZINC000002396688	554183053	/nfs/dbraw/zinc/18/30/53/554183053.db2.gz	DPMFWPHVOKIIKI-NTEUORMPSA-N	-1	0	491.241	2.276	50	10		JECARM
COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)[N-]C(=S)N(c2cccc(C)c2)C1=O	ZINC000002398580	554184162	/nfs/dbraw/zinc/18/41/62/554184162.db2.gz	XMUJTSUSXWGJEM-ITICKHJUSA-N	-1	0	462.531	2.482	50	10		JECARM
O=C1[N-]C(=O)N(CCc2ccccc2)C(=O)/C1=C/c1cc([N+](=O)[O-])ccc1N1CCOCC1	ZINC000009433889	555204328	/nfs/dbraw/zinc/20/43/28/555204328.db2.gz	GHNKANYQAUDYJU-XDJHFCHBSA-N	-1	0	450.451	2.136	50	10		JECARM
COc1c2c(cc3c1[C@@H](CNC=C1C(=O)[N-]C(=O)N(c4ccc(C)cc4)C1=O)N(C)CC3)OCO2	ZINC000020113055	555650767	/nfs/dbraw/zinc/65/07/67/555650767.db2.gz	ANTPLNOCOIBJHL-ZKTNYTPDSA-N	-1	0	478.505	2.018	50	10	biogenic	JECARM
O=C(Cn1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c2ccccc21)NC[C@H]1CCCO1	ZINC000017179686	556234460	/nfs/dbraw/zinc/23/44/60/556234460.db2.gz	DGZWSUZGKURVNN-LELXDKESSA-N	-1	0	476.489	2.396	50	10		JECARM
COc1ccc(-c2coc3c(ccc([O-])c3CN3CCN(S(=O)(=O)N(C)C)CC3)c2=O)cc1	ZINC000095472552	569723694	/nfs/dbraw/zinc/72/36/94/569723694.db2.gz	HXDPUMUJLVWPQH-UHFFFAOYSA-N	-1	0	473.551	2.098	50	10	biogenic	JECARM
O=C(Cn1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)c2ccccc21)N1CCOCC1	ZINC000004083539	194376308	/nfs/dbraw/zinc/37/63/08/194376308.db2.gz	JYZMQQFMQMOCHV-AQTBWJFISA-N	-1	0	476.464	2.306	50	10		JECARM
COc1c2c(cc3c1[C@@H](CNC=C1C(=O)[N-]C(=O)N(c4ccccc4Cl)C1=O)N(C)CC3)OCO2	ZINC000002091323	554034615	/nfs/dbraw/zinc/03/46/15/554034615.db2.gz	XXYOYPCHRJQHRH-IDKBZEPQSA-N	-1	0	498.923	2.363	50	10		JECARM
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCC(=O)[O-])C3=O)c(N3C[C@@H](C)O[C@H](C)C3)nc12	ZINC000002507298	554230930	/nfs/dbraw/zinc/23/09/30/554230930.db2.gz	LTYNPCKLJDQZGU-SHLZMMBASA-N	-1	0	488.591	2.292	50	10		JECARM
NS(=O)(=O)c1ccc(-n2cccc2/C=C2/C(=O)[N-]N(c3cccc(Br)c3)C2=O)cc1	ZINC000017150099	556227672	/nfs/dbraw/zinc/22/76/72/556227672.db2.gz	JFDJMLCOXWQSMX-PDGQHHTCSA-N	-1	0	487.335	2.349	50	10		JECARM
CCOc1ccc(N2C(=O)[N-]C(=O)C(=CN[C@@H](Cc3c[nH]c4ccccc34)C(=O)OC)C2=O)cc1	ZINC000101036744	569780300	/nfs/dbraw/zinc/78/03/00/569780300.db2.gz	ZYJJPICZPZQJHL-CURYZJDOSA-N	-1	0	476.489	2.407	50	10		JECARM
COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)[N-]C(=O)N(c2ccc(F)cc2)C1=O	ZINC000002392400	554180104	/nfs/dbraw/zinc/18/01/04/554180104.db2.gz	NRJCWSNIFQXTOM-XYSGSMRZSA-N	-1	0	450.426	2.148	50	10		JECARM
COc1c2c(cc(CCN(C)C(=O)c3ccccc3)c1C=C1C(=O)[N-]C(=O)NC1=O)OCO2	ZINC000008994657	554854622	/nfs/dbraw/zinc/85/46/22/554854622.db2.gz	PVSWCIQNCLYJJV-UHFFFAOYSA-N	-1	0	451.435	2.328	50	10	biogenic	JECARM
Cc1c(NC=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)c(=O)n(-c2ccccc2)n1C	ZINC000013810153	555625129	/nfs/dbraw/zinc/62/51/29/555625129.db2.gz	OVVBPQTWTIHWFQ-NTCAYCPXSA-N	-1	0	451.483	2.367	50	10		JECARM
O=C(c1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1)N1CCOCC1	ZINC000015930924	556070473	/nfs/dbraw/zinc/07/04/73/556070473.db2.gz	XUHLZOXLTUSAPX-AQTBWJFISA-N	-1	0	454.870	2.391	50	10		JECARM
COc1c2c(cc3c1[C@H](CNC=C1C(=O)[N-]C(=O)N(c4cccc(Cl)c4)C1=O)N(C)CC3)OCO2	ZINC000019361097	556345435	/nfs/dbraw/zinc/34/54/35/556345435.db2.gz	PRRMHMWHKWJYKF-RNIVLKNTSA-N	-1	0	498.923	2.363	50	10	biogenic	JECARM
Cc1c(NC=C2C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)c(=O)n(-c2ccccc2)n1C	ZINC000100762339	569769119	/nfs/dbraw/zinc/76/91/19/569769119.db2.gz	YCPXPVGVIATYIF-SFQUDFHCSA-N	-1	0	451.483	2.367	50	10		JECARM
CCOc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2c(C)n(C)n(-c3ccccc3)c2=O)C1=O	ZINC000100771370	569769379	/nfs/dbraw/zinc/76/93/79/569769379.db2.gz	NPWSWQCSIQQZGY-SAPNQHFASA-N	-1	0	461.478	2.462	50	10		JECARM
CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(Cc3ccccc3)c2[O-])C[C@@H]1c1ccc(N(C)C)cc1	ZINC000101765131	569804068	/nfs/dbraw/zinc/80/40/68/569804068.db2.gz	GQTDLUKXUFUTSU-HXUWFJFHSA-N	-1	0	461.522	2.444	50	10		JECARM