smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)CCN1C(=O)N(CC(N)=O)C(=O)C12CC[NH+](C/C=C/c1ccc(N(C)C)cc1)CC2	ZINC000014732391	519652307	/nfs/dbraw/zinc/65/23/07/519652307.db2.gz	CDHZRSBTXCJYSE-AATRIKPKSA-N	1	0	455.603	2.396	50	10		JECARO
CCOc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CC[NH+](C)CC2)cc1	ZINC000022734287	521048242	/nfs/dbraw/zinc/04/82/42/521048242.db2.gz	IVIHMBAZCRCOII-XMMPIXPASA-N	1	0	465.598	2.121	50	10		JECARO
CCOc1ccc(S(=O)(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CC[NH+](C)CC2)cc1	ZINC000022735840	521203513	/nfs/dbraw/zinc/20/35/13/521203513.db2.gz	ONKUNPFHVAOPNM-XMMPIXPASA-N	1	0	458.628	2.345	50	10		JECARO
CN(C)c1ccc([C@@H](CNC(=O)C(=O)NCc2ccc(Cl)cc2)N2CC[NH+](C)CC2)cc1	ZINC000022809473	522241253	/nfs/dbraw/zinc/24/12/53/522241253.db2.gz	IKHVPBNDRATFQZ-JOCHJYFZSA-N	1	0	458.006	2.127	50	10		JECARO
CN1CCCc2cc([C@@H](CNC(=O)C(=O)NC3CCCCCC3)N3CC[NH+](C)CC3)ccc21	ZINC000022735199	523920487	/nfs/dbraw/zinc/92/04/87/523920487.db2.gz	VHSDWFWXIPQHAE-XMMPIXPASA-N	1	0	455.647	2.313	50	10		JECARO
CN1CCCc2cc([C@@H](CNC(=O)C(=O)Nc3cc(F)ccc3F)N3CC[NH+](C)CC3)ccc21	ZINC000022735142	523920535	/nfs/dbraw/zinc/92/05/35/523920535.db2.gz	BVOFNVLIOWXZKM-HSZRJFAPSA-N	1	0	471.552	2.391	50	10		JECARO
CN1CCCc2cc([C@@H](CNC(=O)C(=O)NCc3ccc(Cl)cc3)N3CC[NH+](C)CC3)ccc21	ZINC000022734980	523920694	/nfs/dbraw/zinc/92/06/94/523920694.db2.gz	NEPFCVQOKQSJAP-XMMPIXPASA-N	1	0	484.044	2.444	50	10		JECARO
CN1CCc2cc([C@@H](CNC(=O)C(=O)Nc3cc(F)ccc3F)N3CC[NH+](C)CC3)ccc21	ZINC000022734360	523998413	/nfs/dbraw/zinc/99/84/13/523998413.db2.gz	MWAUBWLJZVKGFY-JOCHJYFZSA-N	1	0	457.525	2.001	50	10		JECARO
CC[NH+]1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(CCCOC)C2=O)CC1	ZINC000008858039	554754829	/nfs/dbraw/zinc/75/48/29/554754829.db2.gz	VNSJMNKYJJXYEV-ICFOKQHNSA-N	1	0	473.624	2.074	50	10		JECARO
COc1cc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CC[NH+](C)CC2)c([N+](=O)[O-])cc1OC	ZINC000022665003	555941452	/nfs/dbraw/zinc/94/14/52/555941452.db2.gz	OHLRMGBIGLDJLF-OAQYLSRUSA-N	1	0	471.558	2.397	50	10		JECARO
COc1ccc(OC)c(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CC[NH+](C)CC2)c1	ZINC000023080593	556006805	/nfs/dbraw/zinc/00/68/05/556006805.db2.gz	XQWKJDMTJBRSHY-NRFANRHFSA-N	1	0	462.616	2.037	50	10		JECARO
COc1cc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CC[NH+](C)CC2)cc(OC)c1OC	ZINC000023080533	556006841	/nfs/dbraw/zinc/00/68/41/556006841.db2.gz	AMSQYYKAWFXTJC-OAQYLSRUSA-N	1	0	456.587	2.497	50	10		JECARO
Cc1ccc2c(c1)[C@]1([NH2+][C@@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(C4CCCC4)C(=O)[C@H]31)C(=O)N2	ZINC000016022132	556114715	/nfs/dbraw/zinc/11/47/15/556114715.db2.gz	ZLTOLWCUPRACIL-GDNALLQQSA-N	1	0	461.518	2.312	50	10		JECARO
COc1ccc(N2CC[NH+](CCCNC(=O)C(=O)Nc3cc(OC)c(OC)cc3C)CC2)cc1	ZINC000032937314	556552463	/nfs/dbraw/zinc/55/24/63/556552463.db2.gz	CBHKKSBGRWSYLM-UHFFFAOYSA-N	1	0	470.570	2.288	50	10		JECARO
COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2ccc(O)c(O)c2)[NH2+][C@@]32C(=O)Nc3ccccc32)cc1	ZINC000020611895	195185851	/nfs/dbraw/zinc/18/58/51/195185851.db2.gz	LDFXBRDZTOCKRE-GXCDUKDASA-N	1	0	499.523	2.270	50	10	biogenic	JECARO
CC[NH+]1CCN(c2nc3ccccn3c(=O)c2/C=C2/SC(=S)N(C[C@H]3CCCO3)C2=O)CC1	ZINC000033621909	521700826	/nfs/dbraw/zinc/70/08/26/521700826.db2.gz	XNKPMLCSYDSCQQ-WDMNMGCXSA-N	1	0	485.635	2.217	50	10		JECARO
CN(C)c1ccc([C@H](CNC(=O)C(=O)NCc2ccccc2Cl)N2CC[NH+](C)CC2)cc1	ZINC000022809556	522248386	/nfs/dbraw/zinc/24/83/86/522248386.db2.gz	HNCXXVBFIQHNOL-QFIPXVFZSA-N	1	0	458.006	2.127	50	10		JECARO
CN1CCCc2cc([C@H](CNC(=O)C(=O)NC3CCCCCC3)N3CC[NH+](C)CC3)ccc21	ZINC000022735196	523917242	/nfs/dbraw/zinc/91/72/42/523917242.db2.gz	VHSDWFWXIPQHAE-DEOSSOPVSA-N	1	0	455.647	2.313	50	10		JECARO
CN1CCCc2cc([C@H](CNC(=O)C(=O)Nc3ccccc3F)N3CC[NH+](C)CC3)ccc21	ZINC000022735120	523918397	/nfs/dbraw/zinc/91/83/97/523918397.db2.gz	CFSBGDSLLXYDDI-QHCPKHFHSA-N	1	0	453.562	2.252	50	10		JECARO
CN1CCCc2cc([C@@H](CNC(=O)C(=O)Nc3ccc(F)c(F)c3)N3CC[NH+](C)CC3)ccc21	ZINC000022735166	523919456	/nfs/dbraw/zinc/91/94/56/523919456.db2.gz	ITNDZYMRRPTRFM-HSZRJFAPSA-N	1	0	471.552	2.391	50	10		JECARO
COc1ccc(N2CC[NH+](CCCNC(=O)[C@H]3CCCN(c4nccc(C)n4)C3)CC2)cc1	ZINC000065001202	524425101	/nfs/dbraw/zinc/42/51/01/524425101.db2.gz	LWRJVKPESOLUBW-NRFANRHFSA-N	1	0	452.603	2.339	50	10		JECARO
COc1cc(/C=C2/SC(=S)N(CCC(=O)OCC[NH+](C)C)C2=O)cc(OC)c1OC	ZINC000008757390	554659721	/nfs/dbraw/zinc/65/97/21/554659721.db2.gz	QVPQOQHFYJCXSN-FOWTUZBSSA-N	1	0	454.570	2.409	50	10		JECARO
CC[NH+]1CCN(c2nc3ccc(C)cn3c(=O)c2/C=C2\SC(=S)N(CCCOC)C2=O)CC1	ZINC000009380085	555141920	/nfs/dbraw/zinc/14/19/20/555141920.db2.gz	YOPDQZBOZKKOJA-JXAWBTAJSA-N	1	0	487.651	2.383	50	10		JECARO
COc1ccc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CC[NH+](C)CC2)c(OC)c1	ZINC000022937854	555991098	/nfs/dbraw/zinc/99/10/98/555991098.db2.gz	IMZDLMDYGOUOPP-OAQYLSRUSA-N	1	0	462.616	2.037	50	10		JECARO
COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2ccc(O)c(O)c2)[NH2+][C@]32C(=O)Nc3ccccc32)cc1	ZINC000015959449	556091510	/nfs/dbraw/zinc/09/15/10/556091510.db2.gz	LDFXBRDZTOCKRE-BMEWAZJXSA-N	1	0	499.523	2.270	50	10	biogenic	JECARO
Cc1ccc2c(c1)[C@@]1([NH2+][C@@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(C4CCCC4)C(=O)[C@H]31)C(=O)N2	ZINC000016022133	556114651	/nfs/dbraw/zinc/11/46/51/556114651.db2.gz	ZLTOLWCUPRACIL-MPWBWRNSSA-N	1	0	461.518	2.312	50	10		JECARO
COc1ccc(N2CC[NH+](CCCNC(=O)CCCN3c4cc(C)nn4CCC3=O)CC2)cc1	ZINC000020944006	195256380	/nfs/dbraw/zinc/25/63/80/195256380.db2.gz	YYYMQKCCTZDCQN-UHFFFAOYSA-N	1	0	468.602	2.046	50	10		JECARO
CN1CCc2cc([C@H](CNC(=O)C(=O)NCCC3=CCCCC3)N3CC[NH+](C)CC3)ccc21	ZINC000022734345	523998022	/nfs/dbraw/zinc/99/80/22/523998022.db2.gz	HEXCJISGDKDICX-DEOSSOPVSA-N	1	0	453.631	2.090	50	10		JECARO
CN1CCc2cc([C@H](CNC(=O)C(=O)NCc3ccccc3Cl)N3CC[NH+](C)CC3)ccc21	ZINC000022734501	523999334	/nfs/dbraw/zinc/99/93/34/523999334.db2.gz	MIPKVOFYRFGTNB-QHCPKHFHSA-N	1	0	470.017	2.053	50	10		JECARO
CN1CCc2cc([C@H](CNS(=O)(=O)c3ccc(F)cc3F)N3CC[NH+](C)CC3)ccc21	ZINC000022735864	523999411	/nfs/dbraw/zinc/99/94/11/523999411.db2.gz	ZAEIQJIGRRCWHX-NRFANRHFSA-N	1	0	450.555	2.224	50	10		JECARO
COc1ccc(N2CC[NH+](CCCNC(=O)CCn3c(=O)c4cccn4c4cccnc43)CC2)cc1	ZINC000020512723	524424640	/nfs/dbraw/zinc/42/46/40/524424640.db2.gz	AYGKGTOQBKIFLP-UHFFFAOYSA-N	1	0	488.592	2.376	50	10		JECARO
Cc1ccc(CNC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CC[NH+](C)CC2)cc1	ZINC000022734971	524490326	/nfs/dbraw/zinc/49/03/26/524490326.db2.gz	QJFSPUZQXRFICL-VWLOTQADSA-N	1	0	463.626	2.099	50	10		JECARO
COc1ccc(S(=O)(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CC[NH+](C)CC2)cc1OC	ZINC000022735553	525062528	/nfs/dbraw/zinc/06/25/28/525062528.db2.gz	DDGDUALLJKPRNO-QHCPKHFHSA-N	1	0	488.654	2.353	50	10		JECARO
COc1ccc(S(=O)(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CC[NH+](C)CC2)cc1C	ZINC000022735822	525063898	/nfs/dbraw/zinc/06/38/98/525063898.db2.gz	XBBIONZWCLWYCF-HSZRJFAPSA-N	1	0	458.628	2.263	50	10		JECARO
COc1cccc(C[N@H+]2CCc3nnc(CCNC(=O)Cc4ccc(F)cc4)n3CC2)c1O	ZINC000014993986	525954217	/nfs/dbraw/zinc/95/42/17/525954217.db2.gz	CWPHIHCQPHKUIL-UHFFFAOYSA-N	1	0	453.518	2.091	50	10		JECARO
CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(OC)cc3)CC2)=[NH+][C@H]1c1ccc(OC)cc1	ZINC000009189975	554961903	/nfs/dbraw/zinc/96/19/03/554961903.db2.gz	IMMVCWQIBVQMNF-YADHBBJMSA-N	1	0	466.538	2.232	50	10		JECARO
COc1ccc(N2CC[NH+](CCCNC(=O)N[C@@H]3CC(=O)N(c4ccccc4)C3)CC2)cc1	ZINC000009519944	555318595	/nfs/dbraw/zinc/31/85/95/555318595.db2.gz	RQYFCGUPUCNTNZ-HXUWFJFHSA-N	1	0	451.571	2.312	50	10		JECARO
CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccc(O)c(O)c1)[NH2+][C@@]21C(=O)Nc2ccc(F)cc21	ZINC000020548541	555806697	/nfs/dbraw/zinc/80/66/97/555806697.db2.gz	NZWAHZQUPJZOFJ-AYFLJRIOSA-N	1	0	453.470	2.000	50	10		JECARO
COc1cc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CC[NH+](C)CC2)c([N+](=O)[O-])cc1OC	ZINC000022665006	555941512	/nfs/dbraw/zinc/94/15/12/555941512.db2.gz	OHLRMGBIGLDJLF-NRFANRHFSA-N	1	0	471.558	2.397	50	10		JECARO
COc1ccc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CC[NH+](C)CC2)cc1OC	ZINC000023080597	556007070	/nfs/dbraw/zinc/00/70/70/556007070.db2.gz	RIHLIENNUUKHBQ-NRFANRHFSA-N	1	0	462.616	2.037	50	10		JECARO
COc1ccc(O)c(C[N@H+]2CCc3nnc(CCNC(=O)Cc4ccc(F)cc4)n3CC2)c1	ZINC000023129871	556018976	/nfs/dbraw/zinc/01/89/76/556018976.db2.gz	JOGPWPMRRPNHPP-UHFFFAOYSA-N	1	0	453.518	2.091	50	10		JECARO
CSc1ccccc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)N1CC[NH+](C)CC1	ZINC000023857692	556093284	/nfs/dbraw/zinc/09/32/84/556093284.db2.gz	UKKSFOPWKDLFHE-JOCHJYFZSA-N	1	0	467.639	2.444	50	10		JECARO
O=C1Nc2ccc(F)cc2[C@@]12[NH2+][C@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(C3CCCC3)C(=O)[C@H]12	ZINC000016022055	556114364	/nfs/dbraw/zinc/11/43/64/556114364.db2.gz	OKOCAXPIBDFVIT-DUHPJZPXSA-N	1	0	465.481	2.143	50	10		JECARO
COc1ccc(N2CC[NH+](CCCNC(=O)Cn3c(=O)c4cccn4c4c(C)ccnc43)CC2)cc1	ZINC000066165854	569677054	/nfs/dbraw/zinc/67/70/54/569677054.db2.gz	PMTIWRPLQBVEMR-UHFFFAOYSA-N	1	0	488.592	2.295	50	10	in-vitro	JECARO
COc1cccc([C@@H]2[NH2+][C@](Cc3c[nH]cn3)(C(=O)[O-])[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]23)c1O	ZINC000100130647	569753432	/nfs/dbraw/zinc/75/34/32/569753432.db2.gz	ZXWDWYSITBIUGA-LYXWCMDISA-N	1	0	496.907	2.294	50	10		JECARO
CN(C)c1ccc([C@H](CNC(=O)C(=O)NCc2ccc(Cl)cc2)N2CC[NH+](C)CC2)cc1	ZINC000022809465	522248062	/nfs/dbraw/zinc/24/80/62/522248062.db2.gz	IKHVPBNDRATFQZ-QFIPXVFZSA-N	1	0	458.006	2.127	50	10		JECARO
CN1CCCc2cc([C@H](CNC(=O)C(=O)NCCC3=CCCCC3)N3CC[NH+](C)CC3)ccc21	ZINC000022735114	523916777	/nfs/dbraw/zinc/91/67/77/523916777.db2.gz	DPQLLWSCSIPZDB-VWLOTQADSA-N	1	0	467.658	2.480	50	10		JECARO
CN1CCCc2cc([C@H](CNC(=O)C(=O)NCc3ccc(Cl)cc3)N3CC[NH+](C)CC3)ccc21	ZINC000022734977	523917137	/nfs/dbraw/zinc/91/71/37/523917137.db2.gz	NEPFCVQOKQSJAP-DEOSSOPVSA-N	1	0	484.044	2.444	50	10		JECARO
CN1CCc2cc([C@@H](CNS(=O)(=O)c3ccc(F)cc3F)N3CC[NH+](C)CC3)ccc21	ZINC000022735867	523998248	/nfs/dbraw/zinc/99/82/48/523998248.db2.gz	ZAEIQJIGRRCWHX-OAQYLSRUSA-N	1	0	450.555	2.224	50	10		JECARO
COc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CC[NH+](C)CC2)cc1OC	ZINC000022735218	524461305	/nfs/dbraw/zinc/46/13/05/524461305.db2.gz	SZEZPVVJEFHFSB-HSZRJFAPSA-N	1	0	495.624	2.130	50	10		JECARO
Cc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CC[NH+](C)CC2)cc1F	ZINC000022734387	525003937	/nfs/dbraw/zinc/00/39/37/525003937.db2.gz	YYLAFLRRIRIPIM-QHCPKHFHSA-N	1	0	453.562	2.170	50	10		JECARO
COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1	ZINC000065364387	525023960	/nfs/dbraw/zinc/02/39/60/525023960.db2.gz	CWDBCFJIPNTBSO-UHFFFAOYSA-N	1	0	472.611	2.162	50	10		JECARO
COc1ccc(S(=O)(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CC[NH+](C)CC2)cc1	ZINC000022735565	525062012	/nfs/dbraw/zinc/06/20/12/525062012.db2.gz	POWHWRQUTMEBQC-DEOSSOPVSA-N	1	0	458.628	2.345	50	10		JECARO
CC[NH+]1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)CC1	ZINC000009379668	555141674	/nfs/dbraw/zinc/14/16/74/555141674.db2.gz	XNKPMLCSYDSCQQ-IYWFSZBXSA-N	1	0	485.635	2.217	50	10		JECARO
O=S(=O)(c1ccc(N2CC[NH+](Cc3c(O)ccc4ccccc43)CC2)nc1)N1CCOCC1	ZINC000014267701	555757384	/nfs/dbraw/zinc/75/73/84/555757384.db2.gz	REQKRJXIMFUMEF-UHFFFAOYSA-N	1	0	468.579	2.284	50	10		JECARO
CC[C@H](C(=O)NCCC[NH+]1CCN(c2ccc(OC)cc2)CC1)N1c2cc(C)nn2CCC1=O	ZINC000015728727	555969162	/nfs/dbraw/zinc/96/91/62/555969162.db2.gz	MKFWWWGDNOZPCM-JOCHJYFZSA-N	1	0	468.602	2.044	50	10		JECARO
COc1ccc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CC[NH+](C)CC2)cc1F	ZINC000023080603	556007118	/nfs/dbraw/zinc/00/71/18/556007118.db2.gz	WTOWCTMBQWUTQF-OAQYLSRUSA-N	1	0	450.580	2.167	50	10		JECARO
O=C1Nc2ccccc2[C@]12[NH2+][C@@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(CCc3ccccc3)C(=O)[C@H]12	ZINC000015959873	556091993	/nfs/dbraw/zinc/09/19/93/556091993.db2.gz	OEZYXBVSAMHHLR-GXCDUKDASA-N	1	0	483.524	2.304	50	10	biogenic	JECARO
O=C1Nc2ccc(F)cc2[C@]12[NH2+][C@@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(C3CCCC3)C(=O)[C@H]12	ZINC000016022056	556114347	/nfs/dbraw/zinc/11/43/47/556114347.db2.gz	OKOCAXPIBDFVIT-DNBVQBCISA-N	1	0	465.481	2.143	50	10		JECARO
O=C1Nc2ccccc2[C@@]12[NH2+][C@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12	ZINC000016034080	556118306	/nfs/dbraw/zinc/11/83/06/556118306.db2.gz	OYWBHZFPCVDCEA-JYYLQKJRSA-N	1	0	487.487	2.400	50	10		JECARO
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(N4CC[NH+](C)CC4)cc3)C2)cc1	ZINC000072436825	569704089	/nfs/dbraw/zinc/70/40/89/569704089.db2.gz	JAQXYLWGZISRBW-NRFANRHFSA-N	1	0	486.638	2.164	50	10		JECARO
COc1c2c(cc3c1[C@H](CNC=C1C(=O)[N-]C(=O)N(c4ccc(C)c(C)c4)C1=O)N(C)CC3)OCO2	ZINC000104032304	569840021	/nfs/dbraw/zinc/84/00/21/569840021.db2.gz	OATDKCWTINWDON-MVDPLZLPSA-N	1	0	492.532	2.326	50	10		JECARO
CC(=O)Nc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CC[NH+](C)CC2)cc1	ZINC000022735337	519721119	/nfs/dbraw/zinc/72/11/19/519721119.db2.gz	XPILOEDATZOBFL-RUZDIDTESA-N	1	0	492.624	2.071	50	10		JECARO
CN1CCc2cc([C@@H](CNC(=O)C(=O)NCCC3=CCCCC3)N3CC[NH+](C)CC3)ccc21	ZINC000022734348	523996805	/nfs/dbraw/zinc/99/68/05/523996805.db2.gz	HEXCJISGDKDICX-XMMPIXPASA-N	1	0	453.631	2.090	50	10		JECARO
CN1CCc2cc([C@@H](CNC(=O)C(=O)NCc3ccc(Cl)cc3)N3CC[NH+](C)CC3)ccc21	ZINC000022734220	523998504	/nfs/dbraw/zinc/99/85/04/523998504.db2.gz	PUVBCOCWXCUQJX-HSZRJFAPSA-N	1	0	470.017	2.053	50	10		JECARO
COc1ccc(Cl)cc1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)N1CC[NH+](C)CC1	ZINC000022734517	524218056	/nfs/dbraw/zinc/21/80/56/524218056.db2.gz	DWSDJEIKDFWHLS-QFIPXVFZSA-N	1	0	486.016	2.384	50	10		JECARO
COc1ccc(Cl)cc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)N1CC[NH+](C)CC1	ZINC000022734513	524220572	/nfs/dbraw/zinc/22/05/72/524220572.db2.gz	DWSDJEIKDFWHLS-JOCHJYFZSA-N	1	0	486.016	2.384	50	10		JECARO
COc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)N1CC[NH+](C)CC1	ZINC000022735276	524583951	/nfs/dbraw/zinc/58/39/51/524583951.db2.gz	KAKPYVDJQGFIFF-QHCPKHFHSA-N	1	0	465.598	2.121	50	10		JECARO
COc1ccc(OC)c(S(=O)(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CC[NH+](C)CC2)c1	ZINC000022735544	524878539	/nfs/dbraw/zinc/87/85/39/524878539.db2.gz	UNSVUVBHFCHMAS-HSZRJFAPSA-N	1	0	488.654	2.353	50	10		JECARO
COc1ccc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CC[NH+](C)CC2)cc1F	ZINC000023080605	525059086	/nfs/dbraw/zinc/05/90/86/525059086.db2.gz	WTOWCTMBQWUTQF-NRFANRHFSA-N	1	0	450.580	2.167	50	10		JECARO
CCc1nn(CC(=O)NCCC[NH+]2CCN(c3ccc(OC)cc3)CC2)c(=O)c2cc3occc3n21	ZINC000008964958	554838987	/nfs/dbraw/zinc/83/89/87/554838987.db2.gz	QLTYXRPJVKGTCA-UHFFFAOYSA-N	1	0	492.580	2.142	50	10		JECARO
CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(OC)cc3)CC2)=[NH+][C@H]1c1ccc(OC)cc1	ZINC000009189976	554961871	/nfs/dbraw/zinc/96/18/71/554961871.db2.gz	IMMVCWQIBVQMNF-VXKWHMMOSA-N	1	0	466.538	2.232	50	10		JECARO
COc1ccc(N2CC[NH+](CCCNC(=O)Cn3c4ccccc4c4nc(=O)cc(C)n43)CC2)cc1	ZINC000009251443	555025212	/nfs/dbraw/zinc/02/52/12/555025212.db2.gz	VRUPQKNKYAMJDS-UHFFFAOYSA-N	1	0	488.592	2.295	50	10		JECARO
O=C1Nc2ccccc2[C@]12[NH2+][C@@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(C3CCCCC3)C(=O)[C@H]12	ZINC000016032777	556116996	/nfs/dbraw/zinc/11/69/96/556116996.db2.gz	PBDRLXZCKKPBLM-GDNALLQQSA-N	1	0	461.518	2.394	50	10	biogenic	JECARO
COc1ccc(N2CCN(CCNC(=O)CCCn3c(=O)[nH]c4cc(Cl)ccc4c3=O)CC2)cc1	ZINC000059817804	563209236	/nfs/dbraw/zinc/20/92/36/563209236.db2.gz	FEAIFNQVACPHPD-UHFFFAOYSA-N	1	0	499.999	2.070	50	10		JECARO
CC[NH+]1CCN(c2ncc(-c3cc(=O)[nH]c(N4CCN(c5ccc(OC)cc5)CC4)n3)c(C)n2)CC1	ZINC000036235772	569757557	/nfs/dbraw/zinc/75/75/57/569757557.db2.gz	VUVKOQKAOCKBDT-UHFFFAOYSA-N	1	0	490.612	2.012	50	10		JECARO
CC[NH+]1CCN(c2nc3ccccn3c(=O)c2/C=C2/SC(=S)N(CCCOC)C2=O)CC1	ZINC000102987272	569830624	/nfs/dbraw/zinc/83/06/24/569830624.db2.gz	VNSJMNKYJJXYEV-BMRADRMJSA-N	1	0	473.624	2.074	50	10		JECARO
CC(=O)Nc1cccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CC[NH+](C)CC2)c1	ZINC000022735328	519741339	/nfs/dbraw/zinc/74/13/39/519741339.db2.gz	ZMYQWNBUCFQBDU-VWLOTQADSA-N	1	0	492.624	2.071	50	10		JECARO
CC[NH+]1CCN(c2nc3ccc(C)cn3c(=O)c2/C=C2/SC(=S)N(CCCOC)C2=O)CC1	ZINC000033441431	521700599	/nfs/dbraw/zinc/70/05/99/521700599.db2.gz	YOPDQZBOZKKOJA-NBVRZTHBSA-N	1	0	487.651	2.383	50	10		JECARO
COc1ccc(N2CC[NH+](CCCNC(=O)[C@@H]3CCCN(c4nccc(C)n4)C3)CC2)cc1	ZINC000065001204	524423613	/nfs/dbraw/zinc/42/36/13/524423613.db2.gz	LWRJVKPESOLUBW-OAQYLSRUSA-N	1	0	452.603	2.339	50	10		JECARO
O=C1Nc2ccc(F)cc2[C@]12[NH2+][C@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]12	ZINC000016034020	556118236	/nfs/dbraw/zinc/11/82/36/556118236.db2.gz	BGFKFJZQPNMPCI-YRCDICCDSA-N	1	0	487.487	2.400	50	10		JECARO
CN1CCc2cc([C@H](CNC(=O)C(=O)NCc3ccc4c(c3)OCO4)[NH+]3CCCCC3)ccc21	ZINC000013007958	556199381	/nfs/dbraw/zinc/19/93/81/556199381.db2.gz	FISYUKBCFNAIGO-QFIPXVFZSA-N	1	0	464.566	2.367	50	10		JECARO
COCC[NH2+]Cc1cc(C)n(-c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1C	ZINC000013113293	556317473	/nfs/dbraw/zinc/31/74/73/556317473.db2.gz	DTTLFWMJVRSJNH-UHFFFAOYSA-N	1	0	476.643	2.451	50	10		JECARO
C[NH+]1CCN(c2ccc(CNC(=O)[C@@H]3CCCN(S(=O)(=O)c4cccs4)C3)cc2)CC1	ZINC000072434246	569704052	/nfs/dbraw/zinc/70/40/52/569704052.db2.gz	VEGKVUWQVZNOEF-LJQANCHMSA-N	1	0	462.641	2.217	50	10		JECARO
CC[NH+]1CCN(c2ccc(N3CCC[C@@H](C(=O)N4CCN(c5ccc(OC)cc5)CC4)C3)nn2)CC1	ZINC000033261570	521698759	/nfs/dbraw/zinc/69/87/59/521698759.db2.gz	VHBVQDIYFAYHSU-JOCHJYFZSA-N	1	0	493.656	2.192	50	10		JECARO
CN1CCc2cc([C@@H](CNC(=O)C(=O)Nc3ccc(F)cc3F)N3CC[NH+](C)CC3)ccc21	ZINC000022734354	523998093	/nfs/dbraw/zinc/99/80/93/523998093.db2.gz	IHQPQGXBICXHKF-JOCHJYFZSA-N	1	0	457.525	2.001	50	10		JECARO
COc1ccc(N2CC[NH+](CCCNC(=O)C3CCN(c4nccc(C)n4)CC3)CC2)cc1	ZINC000065001715	524424201	/nfs/dbraw/zinc/42/42/01/524424201.db2.gz	IMETUACKTBEQPL-UHFFFAOYSA-N	1	0	452.603	2.339	50	10		JECARO
COc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CC[NH+](C)CC2)cc1	ZINC000022734983	524462206	/nfs/dbraw/zinc/46/22/06/524462206.db2.gz	DDBNHAAOSKHCMT-XMMPIXPASA-N	1	0	465.598	2.121	50	10		JECARO
Cc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CC[NH+](C)CC2)cc1F	ZINC000022734390	525005910	/nfs/dbraw/zinc/00/59/10/525005910.db2.gz	YYLAFLRRIRIPIM-HSZRJFAPSA-N	1	0	453.562	2.170	50	10		JECARO
COc1cccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CC[NH+](C)CC2)c1	ZINC000022735193	526166537	/nfs/dbraw/zinc/16/65/37/526166537.db2.gz	HOEGXLASZVRBGI-DEOSSOPVSA-N	1	0	465.598	2.121	50	10		JECARO
CCOCCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CCN(C)CC2)SC1=S	ZINC000002354781	554163389	/nfs/dbraw/zinc/16/33/89/554163389.db2.gz	KAJALAHPEPDUDV-SDXDJHTJSA-N	1	0	487.651	2.383	50	10		JECARO
O=C1Nc2ccccc2[C@]12[NH2+][C@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]12	ZINC000015958676	556090206	/nfs/dbraw/zinc/09/02/06/556090206.db2.gz	IXPGAMUPYUVAMZ-YRCDICCDSA-N	1	0	469.497	2.261	50	10	biogenic	JECARO
O=C1Nc2ccc(F)cc2[C@@]12[NH2+][C@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]12	ZINC000016034018	556118282	/nfs/dbraw/zinc/11/82/82/556118282.db2.gz	BGFKFJZQPNMPCI-JYYLQKJRSA-N	1	0	487.487	2.400	50	10		JECARO
C[NH+]1CCN(c2ccc(CNC(=O)C3CCN(S(=O)(=O)Cc4ccccc4)CC3)cc2)CC1	ZINC000072436826	569704110	/nfs/dbraw/zinc/70/41/10/569704110.db2.gz	QGNCERDFCWWGNP-UHFFFAOYSA-N	1	0	470.639	2.297	50	10		JECARO
CCOC(=O)c1ccc(N2C(=O)C[C@H](NCCC[NH+]3CCN(c4ccc(OC)cc4)CC3)C2=O)cc1	ZINC000101684115	569802877	/nfs/dbraw/zinc/80/28/77/569802877.db2.gz	LWCWDUXJHLIDEX-DEOSSOPVSA-N	1	0	494.592	2.306	50	10		JECARO
CCOCCCN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CC[NH+](CC)CC2)SC1=S	ZINC000102824375	569824183	/nfs/dbraw/zinc/82/41/83/569824183.db2.gz	KGGICRJRXOYVPM-FBMGVBCBSA-N	1	0	487.651	2.464	50	10		JECARO
CN1CCCc2cc([C@@H](CNC(=O)C(=O)Nc3ccc(F)cc3)N3CC[NH+](C)CC3)ccc21	ZINC000022735148	523919274	/nfs/dbraw/zinc/91/92/74/523919274.db2.gz	HFTYPPVMWYEFAK-HSZRJFAPSA-N	1	0	453.562	2.252	50	10		JECARO
CN1CCCc2cc([C@@H](CNS(=O)(=O)c3ccc4c(c3)OCCO4)N3CC[NH+](C)CC3)ccc21	ZINC000022735577	523922504	/nfs/dbraw/zinc/92/25/04/523922504.db2.gz	VOTVHIHPNSXZTE-HSZRJFAPSA-N	1	0	486.638	2.107	50	10		JECARO
COc1ccc(OC)c(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CC[NH+](C)CC2)c1	ZINC000022734968	524845921	/nfs/dbraw/zinc/84/59/21/524845921.db2.gz	YEWKSBAQEABUHK-DEOSSOPVSA-N	1	0	495.624	2.130	50	10		JECARO
COc1ccc(S(=O)(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CC[NH+](C)CC2)cc1C	ZINC000022735825	525063126	/nfs/dbraw/zinc/06/31/26/525063126.db2.gz	XBBIONZWCLWYCF-QHCPKHFHSA-N	1	0	458.628	2.263	50	10		JECARO
CN1CCc2cc(C[NH2+]C3CCN(c4ccc(C(=O)NCCN5CCOCC5)cc4)CC3)ccc21	ZINC000012208575	555942700	/nfs/dbraw/zinc/94/27/00/555942700.db2.gz	FTFBYLYKMXCYIP-UHFFFAOYSA-N	1	0	477.653	2.500	50	10		JECARO
CSc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)N1CC[NH+](C)CC1	ZINC000023857694	556093092	/nfs/dbraw/zinc/09/30/92/556093092.db2.gz	UKKSFOPWKDLFHE-QFIPXVFZSA-N	1	0	467.639	2.444	50	10		JECARO
CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccc(O)c(O)c1)[NH2+][C@]21C(=O)Nc2ccc(F)cc21	ZINC000016021987	556114342	/nfs/dbraw/zinc/11/43/42/556114342.db2.gz	NZWAHZQUPJZOFJ-QJHDXQOESA-N	1	0	453.470	2.000	50	10		JECARO
COc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)C(=O)C2=C(C)NCCN2CC[NH2+]CC2)cc1	ZINC000018153073	556294711	/nfs/dbraw/zinc/29/47/11/556294711.db2.gz	REGLOUKRDNEBGW-OQKWZONESA-N	1	0	464.526	2.123	50	10		JECARO
C[NH+]1CCN(c2ccc(CNC(=O)[C@H]3CCCN(S(=O)(=O)c4cccs4)C3)cc2)CC1	ZINC000072434249	569704113	/nfs/dbraw/zinc/70/41/13/569704113.db2.gz	VEGKVUWQVZNOEF-IBGZPJMESA-N	1	0	462.641	2.217	50	10		JECARO
COc1c(O)c(CN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c2c(c1O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O	ZINC000238900852	570047615	/nfs/dbraw/zinc/04/76/15/570047615.db2.gz	KKTNUFPLDSDJOK-BZTQBWJGSA-N	1	0	627.090	2.360	50	10		JECARO
COc1ccc(C)cc1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)N1CC[NH+](C)CC1	ZINC000022735038	523820791	/nfs/dbraw/zinc/82/07/91/523820791.db2.gz	BGTXMQYXKCHNGY-DEOSSOPVSA-N	1	0	479.625	2.429	50	10		JECARO
CN1CCCc2cc([C@H](CNC(=O)C(=O)Nc3ccc(F)c(F)c3)N3CC[NH+](C)CC3)ccc21	ZINC000022735163	523918295	/nfs/dbraw/zinc/91/82/95/523918295.db2.gz	ITNDZYMRRPTRFM-QHCPKHFHSA-N	1	0	471.552	2.391	50	10		JECARO
CN1CCCc2cc([C@H](CNS(=O)(=O)c3ccc4c(c3)OCCO4)N3CC[NH+](C)CC3)ccc21	ZINC000022735574	523918799	/nfs/dbraw/zinc/91/87/99/523918799.db2.gz	VOTVHIHPNSXZTE-QHCPKHFHSA-N	1	0	486.638	2.107	50	10		JECARO
CN1CCCc2cc([C@@H](CNC(=O)C(=O)Nc3cccc(F)c3)N3CC[NH+](C)CC3)ccc21	ZINC000022735154	523919474	/nfs/dbraw/zinc/91/94/74/523919474.db2.gz	QMDVZRMFWDJOKP-HSZRJFAPSA-N	1	0	453.562	2.252	50	10		JECARO
CN1CCCc2cc([C@@H](CNC(=O)C(=O)NCc3ccccc3Cl)N3CC[NH+](C)CC3)ccc21	ZINC000022735270	523920330	/nfs/dbraw/zinc/92/03/30/523920330.db2.gz	TXPTYYDFEDVCSS-XMMPIXPASA-N	1	0	484.044	2.444	50	10		JECARO
CN1CCc2cc([C@@H](CNC(=O)C(=O)NCc3ccccc3Cl)N3CC[NH+](C)CC3)ccc21	ZINC000022734504	523998678	/nfs/dbraw/zinc/99/86/78/523998678.db2.gz	MIPKVOFYRFGTNB-HSZRJFAPSA-N	1	0	470.017	2.053	50	10		JECARO
COc1ccc(OC)c(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CC[NH+](C)CC2)c1	ZINC000022734965	524845633	/nfs/dbraw/zinc/84/56/33/524845633.db2.gz	YEWKSBAQEABUHK-XMMPIXPASA-N	1	0	495.624	2.130	50	10		JECARO
COc1ccc(S(=O)(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CC[NH+](C)CC2)c(OC)c1	ZINC000022735598	525063790	/nfs/dbraw/zinc/06/37/90/525063790.db2.gz	QQLWFMZJAYZTPR-HSZRJFAPSA-N	1	0	488.654	2.353	50	10		JECARO
CN1CCCc2cc([C@H](CNC(=O)C(=O)NCc3ccc4c(c3)OCO4)[NH+]3CCCC3)ccc21	ZINC000009135566	554932459	/nfs/dbraw/zinc/93/24/59/554932459.db2.gz	DAUVRUZMRXYWRV-QFIPXVFZSA-N	1	0	464.566	2.367	50	10		JECARO
CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(OC)cc3)CC2)=[NH+][C@@H]1c1ccc(OC)cc1	ZINC000009191963	554964544	/nfs/dbraw/zinc/96/45/44/554964544.db2.gz	IMMVCWQIBVQMNF-FGZHOGPDSA-N	1	0	466.538	2.232	50	10		JECARO
COc1ccccc1N1C(=O)C(=CNCC[NH+](C)C)C(=O)N(c2ccccc2OC)C1=S	ZINC000019996777	555577055	/nfs/dbraw/zinc/57/70/55/555577055.db2.gz	YVWBZTFHTFIDCU-UHFFFAOYSA-N	1	0	454.552	2.404	50	10		JECARO
CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1ccc(O)c(O)c1)[NH2+][C@@]21C(=O)Nc2ccc(F)cc21	ZINC000020548543	555806775	/nfs/dbraw/zinc/80/67/75/555806775.db2.gz	NZWAHZQUPJZOFJ-MDTICMOCSA-N	1	0	453.470	2.000	50	10		JECARO
COc1ccc(OC)c(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CC[NH+](C)CC2)c1	ZINC000023080591	556006751	/nfs/dbraw/zinc/00/67/51/556006751.db2.gz	XQWKJDMTJBRSHY-OAQYLSRUSA-N	1	0	462.616	2.037	50	10		JECARO
O=C1Nc2ccccc2[C@@]12[NH2+][C@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(CCc3ccccc3)C(=O)[C@H]12	ZINC000015959872	556092130	/nfs/dbraw/zinc/09/21/30/556092130.db2.gz	OEZYXBVSAMHHLR-PKVHRPSESA-N	1	0	483.524	2.304	50	10	biogenic	JECARO
O=C1Nc2ccc(F)cc2[C@]12[NH2+][C@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(C3CCCC3)C(=O)[C@H]12	ZINC000016022057	556114338	/nfs/dbraw/zinc/11/43/38/556114338.db2.gz	OKOCAXPIBDFVIT-CCIIEHSASA-N	1	0	465.481	2.143	50	10		JECARO
CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1ccc(O)c(O)c1)[NH2+][C@]21C(=O)Nc2ccc(F)cc21	ZINC000016021988	556114412	/nfs/dbraw/zinc/11/44/12/556114412.db2.gz	NZWAHZQUPJZOFJ-XXPWESIGSA-N	1	0	453.470	2.000	50	10		JECARO
CC[NH+]1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2/SC(=S)N(CCCOC)C2=O)CC1	ZINC000028629656	556337881	/nfs/dbraw/zinc/33/78/81/556337881.db2.gz	OJLXGIJQGXOBBQ-OBGWFSINSA-N	1	0	487.651	2.383	50	10		JECARO
COc1ccc(N2CC[NH+](CCCNC(=O)CN3c4ccccc4OCCC3=O)CC2)cc1	ZINC000032764247	556488195	/nfs/dbraw/zinc/48/81/95/556488195.db2.gz	NOGQVRBVVBXNIJ-UHFFFAOYSA-N	1	0	452.555	2.139	50	10		JECARO
COc1ccc(N2CC[NH+](CCCNC(=O)CCn3c4ccccc4nc(C)c3=O)CC2)cc1	ZINC000033005242	569614426	/nfs/dbraw/zinc/61/44/26/569614426.db2.gz	QUQPFQVRYAFIMD-UHFFFAOYSA-N	1	0	463.582	2.432	50	10		JECARO
C[NH+]1CCN(c2ccc(CNC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3Cl)cc2)CC1	ZINC000067601790	569688416	/nfs/dbraw/zinc/68/84/16/569688416.db2.gz	DTBWNARDXMNOCV-UHFFFAOYSA-N	1	0	493.029	2.043	50	10		JECARO
CCOc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CC[NH+](C)CC2)cc1	ZINC000022734290	521046862	/nfs/dbraw/zinc/04/68/62/521046862.db2.gz	IVIHMBAZCRCOII-DEOSSOPVSA-N	1	0	465.598	2.121	50	10		JECARO
CCOc1cccc(C[N@H+]2CCc3nnc(CCNC(=O)COc4ccccc4)n3CC2)c1O	ZINC000014885842	521346711	/nfs/dbraw/zinc/34/67/11/521346711.db2.gz	HNJITDKICGCOKE-UHFFFAOYSA-N	1	0	465.554	2.178	50	10		JECARO
CN1CCCc2cc([C@H](CNC(=O)C(=O)Nc3cccc(F)c3)N3CC[NH+](C)CC3)ccc21	ZINC000022735151	523917795	/nfs/dbraw/zinc/91/77/95/523917795.db2.gz	QMDVZRMFWDJOKP-QHCPKHFHSA-N	1	0	453.562	2.252	50	10		JECARO
CN1CCCc2cc([C@@H](CNC(=O)C(=O)Nc3ccc(F)cc3F)N3CC[NH+](C)CC3)ccc21	ZINC000022735136	523919520	/nfs/dbraw/zinc/91/95/20/523919520.db2.gz	JMCLZKFLXUZLRD-HSZRJFAPSA-N	1	0	471.552	2.391	50	10		JECARO
CN1CCc2cc([C@H](CNC(=O)C(=O)Nc3ccccc3Cl)N3CC[NH+](C)CC3)ccc21	ZINC000023857763	523999284	/nfs/dbraw/zinc/99/92/84/523999284.db2.gz	BLNOIWUDSDJLDZ-QFIPXVFZSA-N	1	0	455.990	2.376	50	10		JECARO
COc1ccc(N2CC[NH+](CCCNC(=O)CCC(=O)N3CCCn4nc(C)cc43)CC2)cc1	ZINC000021532797	524422932	/nfs/dbraw/zinc/42/29/32/524422932.db2.gz	YWMDJUMULRHYFQ-UHFFFAOYSA-N	1	0	468.602	2.046	50	10		JECARO
CSc1cccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CC[NH+](C)CC2)c1	ZINC000022734301	526109176	/nfs/dbraw/zinc/10/91/76/526109176.db2.gz	RJHUCVMBKORYMY-QHCPKHFHSA-N	1	0	467.639	2.444	50	10		JECARO
CN1CCc2cc([C@@H](CNC(=O)C(=O)Nc3ccc4c(c3)OCCO4)[NH+]3CCCC3)ccc21	ZINC000008964079	554838281	/nfs/dbraw/zinc/83/82/81/554838281.db2.gz	HLOCWSJDPVEIPD-OAQYLSRUSA-N	1	0	450.539	2.342	50	10		JECARO
O=C1Nc2ccccc2[C@]12[NH2+][C@@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12	ZINC000016034081	556118393	/nfs/dbraw/zinc/11/83/93/556118393.db2.gz	OYWBHZFPCVDCEA-KKBCGBJISA-N	1	0	487.487	2.400	50	10		JECARO
CCOCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](CC)CC2)SC1=S	ZINC000012779265	195123262	/nfs/dbraw/zinc/12/32/62/195123262.db2.gz	KGGICRJRXOYVPM-VLGSPTGOSA-N	1	0	487.651	2.464	50	10		JECARO
COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2ccc(O)c(O)c2)[NH2+][C@@]32C(=O)Nc3ccccc32)cc1	ZINC000020611894	195185876	/nfs/dbraw/zinc/18/58/76/195185876.db2.gz	LDFXBRDZTOCKRE-IGGVYQGESA-N	1	0	499.523	2.270	50	10	biogenic	JECARO
CC(=O)Nc1cccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CC[NH+](C)CC2)c1	ZINC000022735331	519741098	/nfs/dbraw/zinc/74/10/98/519741098.db2.gz	ZMYQWNBUCFQBDU-RUZDIDTESA-N	1	0	492.624	2.071	50	10		JECARO
CC[NH+]1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N(CCCOC)C2=O)CC1	ZINC000012294096	521700916	/nfs/dbraw/zinc/70/09/16/521700916.db2.gz	OJLXGIJQGXOBBQ-SDXDJHTJSA-N	1	0	487.651	2.383	50	10		JECARO
COc1ccc(C)cc1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)N1CC[NH+](C)CC1	ZINC000022734272	523820590	/nfs/dbraw/zinc/82/05/90/523820590.db2.gz	PEVDXMBVLUCCRF-QHCPKHFHSA-N	1	0	465.598	2.039	50	10		JECARO
CN1CCCc2cc([C@H](CNC(=O)C(=O)Nc3ccc(F)cc3F)N3CC[NH+](C)CC3)ccc21	ZINC000022735132	523918587	/nfs/dbraw/zinc/91/85/87/523918587.db2.gz	JMCLZKFLXUZLRD-QHCPKHFHSA-N	1	0	471.552	2.391	50	10		JECARO
CN1CCc2cc([C@@H](CNC(=O)C(=O)Nc3ccc(F)c(F)c3)N3CC[NH+](C)CC3)ccc21	ZINC000022734384	523997965	/nfs/dbraw/zinc/99/79/65/523997965.db2.gz	BXDDXZPFAWZADH-JOCHJYFZSA-N	1	0	457.525	2.001	50	10		JECARO
COc1ccc(F)cc1S(=O)(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CC[NH+](C)CC1	ZINC000021754720	524326305	/nfs/dbraw/zinc/32/63/05/524326305.db2.gz	JUQRRXOYDULFGO-FQEVSTJZSA-N	1	0	450.580	2.167	50	10		JECARO
COc1ccc(N2CC[NH+](CCCNC(=O)[C@@H](NS(=O)(=O)c3cccs3)C(C)C)CC2)cc1	ZINC000009528423	555322277	/nfs/dbraw/zinc/32/22/77/555322277.db2.gz	SKBAYDINSATBIG-QFIPXVFZSA-N	1	0	494.683	2.388	50	10		JECARO
COc1ccc2ccc(O)c(C[NH+]3CCN(c4ccc(S(=O)(=O)N5CCOCC5)cn4)CC3)c2c1	ZINC000014268040	555757404	/nfs/dbraw/zinc/75/74/04/555757404.db2.gz	UWXWWPSOWYLBBG-UHFFFAOYSA-N	1	0	498.605	2.292	50	10		JECARO
COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2ccc(O)c(O)c2)[NH2+][C@]32C(=O)Nc3ccccc32)cc1	ZINC000015959448	556091329	/nfs/dbraw/zinc/09/13/29/556091329.db2.gz	LDFXBRDZTOCKRE-PKVHRPSESA-N	1	0	499.523	2.270	50	10	biogenic	JECARO
CCOc1ccccc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)N1CC[NH+](C)CC1	ZINC000023857759	556093292	/nfs/dbraw/zinc/09/32/92/556093292.db2.gz	XJKIBKNNIKIRIR-HSZRJFAPSA-N	1	0	465.598	2.121	50	10		JECARO
O=C1Nc2ccc(F)cc2[C@]12[NH2+][C@@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]12	ZINC000016034019	556118332	/nfs/dbraw/zinc/11/83/32/556118332.db2.gz	BGFKFJZQPNMPCI-KKBCGBJISA-N	1	0	487.487	2.400	50	10		JECARO
O=C1Nc2ccc(F)cc2[C@@]12[NH2+][C@@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]12	ZINC000016034017	556118403	/nfs/dbraw/zinc/11/84/03/556118403.db2.gz	BGFKFJZQPNMPCI-HGXGVQFASA-N	1	0	487.487	2.400	50	10		JECARO
CN1CCc2cc([C@@H](CNC(=O)C(=O)NCc3ccc4c(c3)OCO4)[NH+]3CCCCC3)ccc21	ZINC000013007954	556199529	/nfs/dbraw/zinc/19/95/29/556199529.db2.gz	FISYUKBCFNAIGO-JOCHJYFZSA-N	1	0	464.566	2.367	50	10		JECARO
O=C(C1CC1)N1CCN(CCNC=C2C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)CC1	ZINC000100478145	569761929	/nfs/dbraw/zinc/76/19/29/569761929.db2.gz	HQBWJQAJBRUGND-PTGBLXJZSA-N	1	0	488.548	2.373	50	10		JECARO
COc1c2c(cc3c1[C@H](CNC=C1C(=O)[N-]C(=S)N(c4ccccc4F)C1=O)N(C)CC3)OCO2	ZINC000104079286	569840511	/nfs/dbraw/zinc/84/05/11/569840511.db2.gz	DRXYPGJWJRWFHW-SHRNQRGKSA-N	1	0	498.536	2.425	50	10		JECARO
CN(C)c1ccc([C@@H](CNC(=O)C(=O)NCc2ccccc2Cl)N2CC[NH+](C)CC2)cc1	ZINC000022809562	522242486	/nfs/dbraw/zinc/24/24/86/522242486.db2.gz	HNCXXVBFIQHNOL-JOCHJYFZSA-N	1	0	458.006	2.127	50	10		JECARO
COc1ccc(C(=O)NCCc2nnc3n2CC[N@@H+](Cc2cc(OC)ccc2O)CC3)cc1	ZINC000014887796	523704765	/nfs/dbraw/zinc/70/47/65/523704765.db2.gz	MHRSXVGZPXMBSQ-UHFFFAOYSA-N	1	0	451.527	2.032	50	10		JECARO
COc1ccc(F)cc1S(=O)(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CC[NH+](C)CC1	ZINC000021754717	524326437	/nfs/dbraw/zinc/32/64/37/524326437.db2.gz	JUQRRXOYDULFGO-HXUWFJFHSA-N	1	0	450.580	2.167	50	10		JECARO
COc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CC[NH+](C)CC2)cc1	ZINC000022734986	524459364	/nfs/dbraw/zinc/45/93/64/524459364.db2.gz	DDBNHAAOSKHCMT-DEOSSOPVSA-N	1	0	465.598	2.121	50	10		JECARO
Cc1ccc(CNC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CC[NH+](C)CC2)cc1	ZINC000022734974	524490553	/nfs/dbraw/zinc/49/05/53/524490553.db2.gz	QJFSPUZQXRFICL-RUZDIDTESA-N	1	0	463.626	2.099	50	10		JECARO
COc1ccccc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)N1CC[NH+](C)CC1	ZINC000022735273	524582954	/nfs/dbraw/zinc/58/29/54/524582954.db2.gz	KAKPYVDJQGFIFF-HSZRJFAPSA-N	1	0	465.598	2.121	50	10		JECARO
CC[NH+]1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)CC1	ZINC000009379669	555141614	/nfs/dbraw/zinc/14/16/14/555141614.db2.gz	XNKPMLCSYDSCQQ-VVZNPABPSA-N	1	0	485.635	2.217	50	10		JECARO
COc1ccc(N2CC[NH+](CCCNC(=O)c3nnc(-c4ccc5c(c4)OCO5)o3)CC2)cc1	ZINC000009406988	555168077	/nfs/dbraw/zinc/16/80/77/555168077.db2.gz	GRJCZRCHXUSUIG-UHFFFAOYSA-N	1	0	465.510	2.416	50	10		JECARO
CC[C@@H](C(=O)NCCC[NH+]1CCN(c2ccc(OC)cc2)CC1)N1c2cc(C)nn2CCC1=O	ZINC000015728728	555969139	/nfs/dbraw/zinc/96/91/39/555969139.db2.gz	MKFWWWGDNOZPCM-QFIPXVFZSA-N	1	0	468.602	2.044	50	10		JECARO
Cc1cc(C[NH2+]CCN(C)C)c(C)n1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1	ZINC000022919000	555972933	/nfs/dbraw/zinc/97/29/33/555972933.db2.gz	IKKUXSKEKRRUKS-UHFFFAOYSA-N	1	0	489.686	2.366	50	10		JECARO
O=C1Nc2ccccc2[C@]12[NH2+][C@@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]12	ZINC000015958675	556090224	/nfs/dbraw/zinc/09/02/24/556090224.db2.gz	IXPGAMUPYUVAMZ-KKBCGBJISA-N	1	0	469.497	2.261	50	10	biogenic	JECARO
O=C1Nc2ccccc2[C@]12[NH2+][C@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(C3CCCCC3)C(=O)[C@H]12	ZINC000016032778	556117084	/nfs/dbraw/zinc/11/70/84/556117084.db2.gz	PBDRLXZCKKPBLM-TXDLGXNGSA-N	1	0	461.518	2.394	50	10	biogenic	JECARO
COc1ccc(N2CC[NH+](CCCNC(=O)CCCn3nc(C)c4c(C)onc4c3=O)CC2)cc1	ZINC000065330108	569674943	/nfs/dbraw/zinc/67/49/43/569674943.db2.gz	GODHQJFRSAFGIH-UHFFFAOYSA-N	1	0	482.585	2.119	50	10		JECARO
COc1ccc(C)cc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)N1CC[NH+](C)CC1	ZINC000022735035	523820351	/nfs/dbraw/zinc/82/03/51/523820351.db2.gz	BGTXMQYXKCHNGY-XMMPIXPASA-N	1	0	479.625	2.429	50	10		JECARO
CN1CCCc2cc([C@H](CNC(=O)C(=O)NCc3ccccc3Cl)N3CC[NH+](C)CC3)ccc21	ZINC000022735266	523916918	/nfs/dbraw/zinc/91/69/18/523916918.db2.gz	TXPTYYDFEDVCSS-DEOSSOPVSA-N	1	0	484.044	2.444	50	10		JECARO
CN1CCCc2cc([C@@H](CNC(=O)C(=O)Nc3ccccc3F)N3CC[NH+](C)CC3)ccc21	ZINC000022735123	523920040	/nfs/dbraw/zinc/92/00/40/523920040.db2.gz	CFSBGDSLLXYDDI-HSZRJFAPSA-N	1	0	453.562	2.252	50	10		JECARO
COc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CC[NH+](C)CC2)cc1OC	ZINC000022735221	524460548	/nfs/dbraw/zinc/46/05/48/524460548.db2.gz	SZEZPVVJEFHFSB-QHCPKHFHSA-N	1	0	495.624	2.130	50	10		JECARO
COc1ccc(S(=O)(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CC[NH+](C)CC2)cc1OC	ZINC000022735550	525064136	/nfs/dbraw/zinc/06/41/36/525064136.db2.gz	DDGDUALLJKPRNO-HSZRJFAPSA-N	1	0	488.654	2.353	50	10		JECARO
COc1ccc(S(=O)(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CC[NH+](C)CC2)cc1	ZINC000022735562	525064471	/nfs/dbraw/zinc/06/44/71/525064471.db2.gz	POWHWRQUTMEBQC-XMMPIXPASA-N	1	0	458.628	2.345	50	10		JECARO
COc1cc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CC[NH+](C)CC2)cc(OC)c1OC	ZINC000023080536	556006783	/nfs/dbraw/zinc/00/67/83/556006783.db2.gz	AMSQYYKAWFXTJC-NRFANRHFSA-N	1	0	456.587	2.497	50	10		JECARO
O=C1Nc2ccccc2[C@@]12[NH2+][C@@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]12	ZINC000015958673	556090227	/nfs/dbraw/zinc/09/02/27/556090227.db2.gz	IXPGAMUPYUVAMZ-HGXGVQFASA-N	1	0	469.497	2.261	50	10	biogenic	JECARO
O=C1Nc2ccccc2[C@@]12[NH2+][C@@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(CCc3ccccc3)C(=O)[C@H]12	ZINC000015959871	556092163	/nfs/dbraw/zinc/09/21/63/556092163.db2.gz	OEZYXBVSAMHHLR-BMEWAZJXSA-N	1	0	483.524	2.304	50	10	biogenic	JECARO
O=C1Nc2ccccc2[C@]12[NH2+][C@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12	ZINC000016034082	556118313	/nfs/dbraw/zinc/11/83/13/556118313.db2.gz	OYWBHZFPCVDCEA-YRCDICCDSA-N	1	0	487.487	2.400	50	10		JECARO
COc1ccc(N2CC[NH+](CCCNC(=O)c3ccc4c(c3)nc3n(c4=O)CCC3)CC2)cc1	ZINC000013109855	556310088	/nfs/dbraw/zinc/31/00/88/556310088.db2.gz	ZNXZSPQIBWJCAW-UHFFFAOYSA-N	1	0	461.566	2.293	50	10		JECARO
COc1ccc(N2CC[NH+](CCCNC(=O)Cn3c4ccccc4c4cnn(C)c(=O)c43)CC2)cc1	ZINC000064775906	569627720	/nfs/dbraw/zinc/62/77/20/569627720.db2.gz	HGYGPTZLKHXSOC-UHFFFAOYSA-N	1	0	488.592	2.225	50	10		JECARO
C[NH+]1CCN(c2ccc(CNC(=O)C3CCN(S(=O)(=O)Cc4ccc(F)cc4)CC3)cc2)CC1	ZINC000072436845	569704129	/nfs/dbraw/zinc/70/41/29/569704129.db2.gz	LFZJXMWFUJVFFO-UHFFFAOYSA-N	1	0	488.629	2.436	50	10		JECARO
CCOc1ccc(S(=O)(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CC[NH+](C)CC2)cc1	ZINC000022735842	521202627	/nfs/dbraw/zinc/20/26/27/521202627.db2.gz	ONKUNPFHVAOPNM-DEOSSOPVSA-N	1	0	458.628	2.345	50	10		JECARO
COc1ccc(C)cc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)N1CC[NH+](C)CC1	ZINC000022734269	523820774	/nfs/dbraw/zinc/82/07/74/523820774.db2.gz	PEVDXMBVLUCCRF-HSZRJFAPSA-N	1	0	465.598	2.039	50	10		JECARO
CN1CCCc2cc([C@H](CNC(=O)C(=O)Nc3ccc(F)cc3)N3CC[NH+](C)CC3)ccc21	ZINC000022735145	523918708	/nfs/dbraw/zinc/91/87/08/523918708.db2.gz	HFTYPPVMWYEFAK-QHCPKHFHSA-N	1	0	453.562	2.252	50	10		JECARO
CN1CCc2cc([C@H](CNC(=O)C(=O)Nc3ccc4c(c3)OCCO4)[NH+]3CCCC3)ccc21	ZINC000008964080	523999219	/nfs/dbraw/zinc/99/92/19/523999219.db2.gz	HLOCWSJDPVEIPD-NRFANRHFSA-N	1	0	450.539	2.342	50	10		JECARO
CN1CCc2cc([C@H](CNC(=O)C(=O)Nc3ccc(F)c(F)c3)N3CC[NH+](C)CC3)ccc21	ZINC000022734381	523999488	/nfs/dbraw/zinc/99/94/88/523999488.db2.gz	BXDDXZPFAWZADH-QFIPXVFZSA-N	1	0	457.525	2.001	50	10		JECARO
COc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CC[NH+](C)CC2)c(OC)c1	ZINC000022735098	524458792	/nfs/dbraw/zinc/45/87/92/524458792.db2.gz	WOBJIGBRKCHSNQ-DEOSSOPVSA-N	1	0	495.624	2.130	50	10		JECARO
COc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CC[NH+](C)CC2)c(OC)c1	ZINC000022735095	524461272	/nfs/dbraw/zinc/46/12/72/524461272.db2.gz	WOBJIGBRKCHSNQ-XMMPIXPASA-N	1	0	495.624	2.130	50	10		JECARO
COc1cccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CC[NH+](C)CC2)c1	ZINC000022735189	526167798	/nfs/dbraw/zinc/16/77/98/526167798.db2.gz	HOEGXLASZVRBGI-XMMPIXPASA-N	1	0	465.598	2.121	50	10		JECARO
COc1ccc(N2CC[NH+](CCCNC(=O)Cn3nc(C)n4c5ccsc5cc4c3=O)CC2)cc1	ZINC000009848490	555550906	/nfs/dbraw/zinc/55/09/06/555550906.db2.gz	LRTOFYLNEGPLEV-UHFFFAOYSA-N	1	0	494.621	2.356	50	10		JECARO
COc1ccc(C[N@H+]2CCc3nnc([C@H](C)NC(=O)COc4ccccc4)n3CC2)c(O)c1	ZINC000012038724	555891534	/nfs/dbraw/zinc/89/15/34/555891534.db2.gz	XMAAEGHWVIRMBL-KRWDZBQOSA-N	1	0	451.527	2.307	50	10		JECARO
COc1ccc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CC[NH+](C)CC2)cc1OC	ZINC000023080595	556007045	/nfs/dbraw/zinc/00/70/45/556007045.db2.gz	RIHLIENNUUKHBQ-OAQYLSRUSA-N	1	0	462.616	2.037	50	10		JECARO
O=C1Nc2ccccc2[C@]12[NH2+][C@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(CCc3ccccc3)C(=O)[C@H]12	ZINC000015959874	556092173	/nfs/dbraw/zinc/09/21/73/556092173.db2.gz	OEZYXBVSAMHHLR-IGGVYQGESA-N	1	0	483.524	2.304	50	10	biogenic	JECARO
Cc1ccc2c(c1)[C@@]1([NH2+][C@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(C4CCCC4)C(=O)[C@H]31)C(=O)N2	ZINC000016022135	556114674	/nfs/dbraw/zinc/11/46/74/556114674.db2.gz	ZLTOLWCUPRACIL-AHQSTGFLSA-N	1	0	461.518	2.312	50	10		JECARO
O=C1Nc2ccccc2[C@@]12[NH2+][C@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(C3CCCCC3)C(=O)[C@H]12	ZINC000016032776	556117088	/nfs/dbraw/zinc/11/70/88/556117088.db2.gz	PBDRLXZCKKPBLM-AHQSTGFLSA-N	1	0	461.518	2.394	50	10	biogenic	JECARO
Cc1ccc(C(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)cc1S(=O)(=O)N1CCCC1	ZINC000065363147	569675255	/nfs/dbraw/zinc/67/52/55/569675255.db2.gz	IMKPXQYQIGQGIJ-UHFFFAOYSA-N	1	0	456.612	2.461	50	10		JECARO
COc1c2c(cc3c1[C@@H](CNC=C1C(=O)[N-]C(=O)N(c4ccc(C)c(C)c4)C1=O)N(C)CC3)OCO2	ZINC000104032298	569840026	/nfs/dbraw/zinc/84/00/26/569840026.db2.gz	OATDKCWTINWDON-WAGPWIPHSA-N	1	0	492.532	2.326	50	10		JECARO
CC(=O)Nc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CC[NH+](C)CC2)cc1	ZINC000022735334	519721453	/nfs/dbraw/zinc/72/14/53/519721453.db2.gz	XPILOEDATZOBFL-VWLOTQADSA-N	1	0	492.624	2.071	50	10		JECARO
CC[NH+]1CCN(c2ccc(N3CCC[C@H](C(=O)N4CCN(c5ccc(OC)cc5)CC4)C3)nn2)CC1	ZINC000033261571	521698600	/nfs/dbraw/zinc/69/86/00/521698600.db2.gz	VHBVQDIYFAYHSU-QFIPXVFZSA-N	1	0	493.656	2.192	50	10		JECARO
CC[NH+]1CCN(c2nc3ccccn3c(=O)c2/C=C2/SC(=S)N(C[C@@H]3CCCO3)C2=O)CC1	ZINC000033621908	521701065	/nfs/dbraw/zinc/70/10/65/521701065.db2.gz	XNKPMLCSYDSCQQ-KXGFGANYSA-N	1	0	485.635	2.217	50	10		JECARO
CN1CCCc2cc([C@@H](CNC(=O)C(=O)NCCC3=CCCCC3)N3CC[NH+](C)CC3)ccc21	ZINC000022735117	523919222	/nfs/dbraw/zinc/91/92/22/523919222.db2.gz	DPQLLWSCSIPZDB-RUZDIDTESA-N	1	0	467.658	2.480	50	10		JECARO
CN1CCc2cc([C@H](CNC(=O)C(=O)Nc3ccc(F)cc3F)N3CC[NH+](C)CC3)ccc21	ZINC000022734351	523999372	/nfs/dbraw/zinc/99/93/72/523999372.db2.gz	IHQPQGXBICXHKF-QFIPXVFZSA-N	1	0	457.525	2.001	50	10		JECARO
COc1ccc(OC)c(S(=O)(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CC[NH+](C)CC2)c1	ZINC000022735547	524877414	/nfs/dbraw/zinc/87/74/14/524877414.db2.gz	UNSVUVBHFCHMAS-QHCPKHFHSA-N	1	0	488.654	2.353	50	10		JECARO
COc1ccc(S(=O)(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CC[NH+](C)CC2)c(OC)c1	ZINC000022735602	525061980	/nfs/dbraw/zinc/06/19/80/525061980.db2.gz	QQLWFMZJAYZTPR-QHCPKHFHSA-N	1	0	488.654	2.353	50	10		JECARO
COc1ccc(N2CC[NH+](CCCNC(=O)Cn3ncc4c5ccccc5n(C)c4c3=O)CC2)cc1	ZINC000008932975	554826660	/nfs/dbraw/zinc/82/66/60/554826660.db2.gz	BKHUDLQBKAWEFE-UHFFFAOYSA-N	1	0	488.592	2.225	50	10		JECARO
CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(OC)cc3)CC2)=[NH+][C@@H]1c1ccc(OC)cc1	ZINC000009191964	554964471	/nfs/dbraw/zinc/96/44/71/554964471.db2.gz	IMMVCWQIBVQMNF-FCHUYYIVSA-N	1	0	466.538	2.232	50	10		JECARO
COc1ccc(N2CC[NH+](CCCNC(=O)N[C@H]3CC(=O)N(c4ccccc4)C3)CC2)cc1	ZINC000009519945	555318628	/nfs/dbraw/zinc/31/86/28/555318628.db2.gz	RQYFCGUPUCNTNZ-FQEVSTJZSA-N	1	0	451.571	2.312	50	10		JECARO
COc1ccc(C[N@H+]2CCc3nnc([C@@H](C)NC(=O)COc4ccccc4)n3CC2)c(O)c1	ZINC000012038721	555891578	/nfs/dbraw/zinc/89/15/78/555891578.db2.gz	XMAAEGHWVIRMBL-QGZVFWFLSA-N	1	0	451.527	2.307	50	10		JECARO
O=C1Nc2ccccc2[C@@]12[NH2+][C@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]12	ZINC000015958674	556090321	/nfs/dbraw/zinc/09/03/21/556090321.db2.gz	IXPGAMUPYUVAMZ-JYYLQKJRSA-N	1	0	469.497	2.261	50	10	biogenic	JECARO
CN1CCc2cc([C@@H](CNC(=O)C(=O)Nc3ccccc3Cl)N3CC[NH+](C)CC3)ccc21	ZINC000023857765	556093306	/nfs/dbraw/zinc/09/33/06/556093306.db2.gz	BLNOIWUDSDJLDZ-JOCHJYFZSA-N	1	0	455.990	2.376	50	10		JECARO
O=C1Nc2ccc(F)cc2[C@@]12[NH2+][C@@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(C3CCCC3)C(=O)[C@H]12	ZINC000016022054	556114421	/nfs/dbraw/zinc/11/44/21/556114421.db2.gz	OKOCAXPIBDFVIT-ZPIFVSINSA-N	1	0	465.481	2.143	50	10		JECARO
O=C1Nc2ccccc2[C@@]12[NH2+][C@@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(C3CCCCC3)C(=O)[C@H]12	ZINC000016032775	556116970	/nfs/dbraw/zinc/11/69/70/556116970.db2.gz	PBDRLXZCKKPBLM-MPWBWRNSSA-N	1	0	461.518	2.394	50	10	biogenic	JECARO
CN(c1ccc(C(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)c(Cl)c1)S(C)(=O)=O	ZINC000067603997	569688696	/nfs/dbraw/zinc/68/86/96/569688696.db2.gz	HBUBXAVVCINAJE-UHFFFAOYSA-N	1	0	450.992	2.418	50	10		JECARO
C[NH+]1CCN(c2ccc(CNC(=O)C3CCN(S(=O)(=O)Cc4ccccc4F)CC3)cc2)CC1	ZINC000072434147	569704027	/nfs/dbraw/zinc/70/40/27/569704027.db2.gz	HGFCYYKKSQDHAK-UHFFFAOYSA-N	1	0	488.629	2.436	50	10		JECARO
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(N4CC[NH+](C)CC4)cc3)C2)cc1	ZINC000072436824	569704035	/nfs/dbraw/zinc/70/40/35/569704035.db2.gz	JAQXYLWGZISRBW-OAQYLSRUSA-N	1	0	486.638	2.164	50	10		JECARO
COc1ccc(C(=O)NCCc2nnc3n2CC[N@@H+](Cc2cccc(OC)c2O)CC3)cc1	ZINC000014988417	523703827	/nfs/dbraw/zinc/70/38/27/523703827.db2.gz	KHHCVJBDJBJCSI-UHFFFAOYSA-N	1	0	451.527	2.032	50	10		JECARO
CN1CCCc2cc([C@H](CNC(=O)C(=O)Nc3cc(F)ccc3F)N3CC[NH+](C)CC3)ccc21	ZINC000022735139	523916294	/nfs/dbraw/zinc/91/62/94/523916294.db2.gz	BVOFNVLIOWXZKM-QHCPKHFHSA-N	1	0	471.552	2.391	50	10		JECARO
CN1CCc2cc([C@H](CNC(=O)C(=O)NCc3ccc(Cl)cc3)N3CC[NH+](C)CC3)ccc21	ZINC000022734217	523998130	/nfs/dbraw/zinc/99/81/30/523998130.db2.gz	PUVBCOCWXCUQJX-QHCPKHFHSA-N	1	0	470.017	2.053	50	10		JECARO
CN1CCc2cc([C@H](CNC(=O)C(=O)Nc3cc(F)ccc3F)N3CC[NH+](C)CC3)ccc21	ZINC000022734357	523999692	/nfs/dbraw/zinc/99/96/92/523999692.db2.gz	MWAUBWLJZVKGFY-QFIPXVFZSA-N	1	0	457.525	2.001	50	10		JECARO
CSc1cccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CC[NH+](C)CC2)c1	ZINC000022734298	526109732	/nfs/dbraw/zinc/10/97/32/526109732.db2.gz	RJHUCVMBKORYMY-HSZRJFAPSA-N	1	0	467.639	2.444	50	10		JECARO
CN1CCCc2cc([C@@H](CNC(=O)C(=O)NCc3ccc4c(c3)OCO4)[NH+]3CCCC3)ccc21	ZINC000009135565	554932456	/nfs/dbraw/zinc/93/24/56/554932456.db2.gz	DAUVRUZMRXYWRV-JOCHJYFZSA-N	1	0	464.566	2.367	50	10		JECARO
COc1ccc(N2CC[NH+](CCCNC(=O)[C@H](NS(=O)(=O)c3cccs3)C(C)C)CC2)cc1	ZINC000009528424	555322565	/nfs/dbraw/zinc/32/25/65/555322565.db2.gz	SKBAYDINSATBIG-JOCHJYFZSA-N	1	0	494.683	2.388	50	10		JECARO
COc1ccc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CC[NH+](C)CC2)c(OC)c1	ZINC000022937856	555991053	/nfs/dbraw/zinc/99/10/53/555991053.db2.gz	IMZDLMDYGOUOPP-NRFANRHFSA-N	1	0	462.616	2.037	50	10		JECARO
CCOc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)N1CC[NH+](C)CC1	ZINC000023857761	556093144	/nfs/dbraw/zinc/09/31/44/556093144.db2.gz	XJKIBKNNIKIRIR-QHCPKHFHSA-N	1	0	465.598	2.121	50	10		JECARO
Cc1ccc2c(c1)[C@]1([NH2+][C@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(C4CCCC4)C(=O)[C@H]31)C(=O)N2	ZINC000016022134	556114731	/nfs/dbraw/zinc/11/47/31/556114731.db2.gz	ZLTOLWCUPRACIL-TXDLGXNGSA-N	1	0	461.518	2.312	50	10		JECARO
O=C1Nc2ccccc2[C@@]12[NH2+][C@@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12	ZINC000016034079	556118406	/nfs/dbraw/zinc/11/84/06/556118406.db2.gz	OYWBHZFPCVDCEA-HGXGVQFASA-N	1	0	487.487	2.400	50	10		JECARO
CCOC(=O)c1ccc(N2C(=O)C[C@@H](NCCC[NH+]3CCN(c4ccc(OC)cc4)CC3)C2=O)cc1	ZINC000018220117	556312890	/nfs/dbraw/zinc/31/28/90/556312890.db2.gz	LWCWDUXJHLIDEX-XMMPIXPASA-N	1	0	494.592	2.306	50	10		JECARO
COc1ccc(N2CCN([C@H]3CC(=O)N(CCc4ccc(OC)c(OC)c4)C3=O)CC2)cc1	ZINC000008672222	569592858	/nfs/dbraw/zinc/59/28/58/569592858.db2.gz	BKXPHEILLJNLNP-NRFANRHFSA-N	1	0	453.539	2.205	50	10		JECARO