smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(N2CC[NH+](CCCNC(=O)CCCn3c(=O)[nH]c4ccsc4c3=O)CC2)cc1	ZINC000003958987	194367457	/nfs/dbraw/zinc/36/74/57/194367457.db2.gz	PISOLXJACKFUAI-UHFFFAOYSA-N	1	0	485.610	1.869	50	10		JDCARO
CC[NH+]1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(CCOC)C2=O)CC1	ZINC000012758869	195109913	/nfs/dbraw/zinc/10/99/13/195109913.db2.gz	JWZDNXAVTATGMS-PEZBUJJGSA-N	1	0	459.597	1.684	50	10		JDCARO
CC[C@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1ccc(O)c(O)c1)[NH2+][C@]21C(=O)Nc2ccc(F)cc21	ZINC000013574625	523946821	/nfs/dbraw/zinc/94/68/21/523946821.db2.gz	ODYPHDYPIVVQSP-GQFSOJHHSA-N	1	0	453.470	1.999	50	10		JDCARO
CN1CCc2cc([C@H](CNC(=O)C(=O)Nc3ccc4c(c3)OCCO4)N3CC[NH+](C)CC3)ccc21	ZINC000022734316	523999537	/nfs/dbraw/zinc/99/95/37/523999537.db2.gz	RFWZMHAXLNGFPW-QFIPXVFZSA-N	1	0	479.581	1.494	50	10		JDCARO
COc1ccc(OC)c(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CC[NH+](C)CC2)c1	ZINC000022734205	524845347	/nfs/dbraw/zinc/84/53/47/524845347.db2.gz	ADENVIOOZAQKNO-HSZRJFAPSA-N	1	0	481.597	1.740	50	10		JDCARO
COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1ccc(O)c(O)c1)[NH2+][C@@]21C(=O)Nc2ccccc21	ZINC000013572494	555511250	/nfs/dbraw/zinc/51/12/50/555511250.db2.gz	CSNLNONVRFILBH-MDTICMOCSA-N	1	0	451.479	1.097	50	10		JDCARO
CC[NH+](CC)CCNC(=O)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccc(OC)cc2)CC1	ZINC000009829646	555528265	/nfs/dbraw/zinc/52/82/65/555528265.db2.gz	PKUFYWVYBNMFOH-QFIPXVFZSA-N	1	0	471.602	1.726	50	10		JDCARO
COc1ccc(N2CCN([C@H](c3cccs3)[C@H](C)NC(=O)C(=O)NCC[NH+](C)C)CC2)cc1	ZINC000020289265	555760235	/nfs/dbraw/zinc/76/02/35/555760235.db2.gz	NFCWHGBCNUIEDI-AVRDEDQJSA-N	1	0	473.643	1.803	50	10		JDCARO
COc1ccc(N2CCN([C@H](c3cccs3)[C@@H](C)NC(=O)C(=O)NCC[NH+](C)C)CC2)cc1	ZINC000020289259	555760264	/nfs/dbraw/zinc/76/02/64/555760264.db2.gz	NFCWHGBCNUIEDI-GCJKJVERSA-N	1	0	473.643	1.803	50	10		JDCARO
COc1ccc(N2CC[NH+](CCCNC(=O)Cn3c(=O)c4cccnc4[nH]c3=S)CC2)cc1	ZINC000020618269	555845638	/nfs/dbraw/zinc/84/56/38/555845638.db2.gz	LVNJUNCGBCIBAU-UHFFFAOYSA-N	1	0	468.583	1.417	50	10		JDCARO
CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccc([N+](=O)[O-])cc2)N2CC[NH+](C)CC2)cc1	ZINC000022999005	555999155	/nfs/dbraw/zinc/99/91/55/555999155.db2.gz	BCIRVVBMBPGJPI-OAQYLSRUSA-N	1	0	454.531	1.704	50	10		JDCARO
COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccc(O)c(O)c1)[NH2+][C@]21C(=O)Nc2c1cccc2Cl	ZINC000016021971	556114398	/nfs/dbraw/zinc/11/43/98/556114398.db2.gz	PYERTANNXKMVBR-RSOWOLOUSA-N	1	0	485.924	1.751	50	10		JDCARO
COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1ccc(O)c(O)c1)[NH2+][C@]21C(=O)Nc2ccc(F)cc21	ZINC000016025094	556115989	/nfs/dbraw/zinc/11/59/89/556115989.db2.gz	WTNRNUUVOJWIHG-XXPWESIGSA-N	1	0	469.469	1.237	50	10		JDCARO
COCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCN(CCO)CC2)SC1=S	ZINC000019706616	556360705	/nfs/dbraw/zinc/36/07/05/556360705.db2.gz	QMQSJTHHXCUVDL-ICFOKQHNSA-N	1	0	489.623	1.047	50	10		JDCARO
COc1ccc(N2CC[NH+](CCCNC(=O)[C@H](C)NS(=O)(=O)c3ccc(C)cc3)CC2)cc1	ZINC000032763969	556488157	/nfs/dbraw/zinc/48/81/57/556488157.db2.gz	WXSIRMOLATZIFU-FQEVSTJZSA-N	1	0	474.627	1.999	50	10		JDCARO
COc1ccc(N2CC[NH+](CCCNC(=O)C3CCN(c4ccc5nnc(C)n5n4)CC3)CC2)cc1	ZINC000033009966	569616449	/nfs/dbraw/zinc/61/64/49/569616449.db2.gz	FUZOWXIAJMMBGM-UHFFFAOYSA-N	1	0	492.628	1.986	50	10		JDCARO
CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccc3c(c2)OCCO3)N2CC[NH+](C)CC2)cc1	ZINC000022809763	522246595	/nfs/dbraw/zinc/24/65/95/522246595.db2.gz	ARXSPRJNRTZMDB-NRFANRHFSA-N	1	0	467.570	1.567	50	10		JDCARO
CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccc3c(c2)OCO3)N2CC[NH+](C)CC2)cc1	ZINC000022809743	522247015	/nfs/dbraw/zinc/24/70/15/522247015.db2.gz	NMLWZNAXOMPJCH-FQEVSTJZSA-N	1	0	453.543	1.525	50	10		JDCARO
CN1CCCc2cc([C@H](CNC(=O)C(=O)NCc3cccs3)N3CC[NH+](C)CC3)ccc21	ZINC000022735101	523915996	/nfs/dbraw/zinc/91/59/96/523915996.db2.gz	FTVHOFCPKVTBLL-QFIPXVFZSA-N	1	0	455.628	1.852	50	10		JDCARO
CN1CCCc2cc([C@H](CNC(=O)C(=O)Nc3ccc4c(c3)OCCO4)N3CC[NH+](C)CC3)ccc21	ZINC000022735077	523918563	/nfs/dbraw/zinc/91/85/63/523918563.db2.gz	MFRNLGPSFZGLNM-QHCPKHFHSA-N	1	0	493.608	1.884	50	10		JDCARO
CN1CCc2cc([C@@H](CNC(=O)C(=O)NCc3ccc4c(c3)OCO4)N3CC[NH+](C)CC3)ccc21	ZINC000022734331	523998346	/nfs/dbraw/zinc/99/83/46/523998346.db2.gz	YAXZHZWILVYECF-JOCHJYFZSA-N	1	0	479.581	1.129	50	10		JDCARO
CN1CCc2cc([C@H](CNC(=O)C(=O)NCc3ccc4c(c3)OCO4)N3CC[NH+](C)CC3)ccc21	ZINC000022734328	523999564	/nfs/dbraw/zinc/99/95/64/523999564.db2.gz	YAXZHZWILVYECF-QFIPXVFZSA-N	1	0	479.581	1.129	50	10		JDCARO
COc1ccc(CNC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CC[NH+](C)CC2)cc1	ZINC000022734325	524044761	/nfs/dbraw/zinc/04/47/61/524044761.db2.gz	AAKYZADFSCJAFS-DEOSSOPVSA-N	1	0	465.598	1.409	50	10		JDCARO
COc1ccc(CNC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CC[NH+](C)CC2)cc1	ZINC000022734322	524044803	/nfs/dbraw/zinc/04/48/03/524044803.db2.gz	AAKYZADFSCJAFS-XMMPIXPASA-N	1	0	465.598	1.409	50	10		JDCARO
COc1ccc(CNC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CC[NH+](C)CC2)cc1	ZINC000022735083	524045088	/nfs/dbraw/zinc/04/50/88/524045088.db2.gz	CHFDKGUPUNNDSG-RUZDIDTESA-N	1	0	479.625	1.799	50	10		JDCARO
COc1ccc(N2CC[NH+](CCCNC(=O)CCN3C(=O)[C@@H]4CCCC[C@H]4C3=O)CC2)cc1	ZINC000012514479	524424400	/nfs/dbraw/zinc/42/44/00/524424400.db2.gz	AGXUOOQTDHNUMD-FGZHOGPDSA-N	1	0	456.587	1.889	50	10		JDCARO
COc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CC[NH+](C)CC2)c(OC)c1	ZINC000022734334	524462000	/nfs/dbraw/zinc/46/20/00/524462000.db2.gz	NFNDHDUKARSVEU-HSZRJFAPSA-N	1	0	481.597	1.740	50	10		JDCARO
CC[C@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1ccc(O)c(O)c1)[NH2+][C@@]21C(=O)Nc2ccc(F)cc21	ZINC000009348757	555115062	/nfs/dbraw/zinc/11/50/62/555115062.db2.gz	ODYPHDYPIVVQSP-UHCBLFSXSA-N	1	0	453.470	1.999	50	10		JDCARO
O=C1Nc2ccc(Cl)cc2[C@]12[NH2+][C@@H](Cc1ccc(O)c(O)c1)[C@@H]1C(=O)N(C[C@H]3CCCO3)C(=O)[C@@H]12	ZINC000013591660	555526123	/nfs/dbraw/zinc/52/61/23/555526123.db2.gz	PXKQEAOIWCWYKN-QJERTUCVSA-N	1	0	497.935	1.893	50	10		JDCARO
O=C1Nc2ccc(F)cc2[C@]12[NH2+][C@@H](Cc1ccc(O)c(O)c1)[C@@H]1C(=O)N(C[C@H]3CCCO3)C(=O)[C@@H]12	ZINC000013592151	555526827	/nfs/dbraw/zinc/52/68/27/555526827.db2.gz	IPWBPXUQKXECND-QJERTUCVSA-N	1	0	481.480	1.379	50	10		JDCARO
CN(CCCC(=O)NCCC[NH+](C)C)S(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O	ZINC000010383347	555702425	/nfs/dbraw/zinc/70/24/25/555702425.db2.gz	KVWRZPHGXFTRMY-UHFFFAOYSA-N	1	0	471.579	1.931	50	10		JDCARO
CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccc([N+](=O)[O-])cc2)N2CC[NH+](C)CC2)cc1	ZINC000022999003	555999180	/nfs/dbraw/zinc/99/91/80/555999180.db2.gz	BCIRVVBMBPGJPI-NRFANRHFSA-N	1	0	454.531	1.704	50	10		JDCARO
COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1ccc(O)c(O)c1)[NH2+][C@]21C(=O)Nc2ccc(Cl)cc21	ZINC000016024506	556114996	/nfs/dbraw/zinc/11/49/96/556114996.db2.gz	BFLLMGXTOGRSPH-HZNUMKHLSA-N	1	0	471.897	1.361	50	10		JDCARO
COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccc(O)c(O)c1)[NH2+][C@]21C(=O)Nc2ccc(Cl)cc21	ZINC000016022282	556115047	/nfs/dbraw/zinc/11/50/47/556115047.db2.gz	JJVGZQQXVJBPOH-QJHDXQOESA-N	1	0	485.924	1.751	50	10		JDCARO
COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1ccc(O)c(O)c1)[NH2+][C@]21C(=O)Nc2c1ccc(C)c2C	ZINC000016025034	556115710	/nfs/dbraw/zinc/11/57/10/556115710.db2.gz	LYPFVUYZWXGCQE-HOKASXAUSA-N	1	0	465.506	1.324	50	10		JDCARO
COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccc(O)c(O)c1)[NH2+][C@]21C(=O)Nc2c1cc(C)cc2C	ZINC000016024898	556115779	/nfs/dbraw/zinc/11/57/79/556115779.db2.gz	HTAZJWGWTPBPLV-OIBPMIBVSA-N	1	0	465.506	1.324	50	10		JDCARO
COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccc(O)c(O)c1)[NH2+][C@]21C(=O)Nc2c1ccc(C)c2C	ZINC000016025032	556115852	/nfs/dbraw/zinc/11/58/52/556115852.db2.gz	LYPFVUYZWXGCQE-OIBPMIBVSA-N	1	0	465.506	1.324	50	10		JDCARO
COCCn1c(=O)[nH]c2cc(C(=O)NCCC[NH+]3CCN(c4ccc(OC)cc4)CC3)ccc2c1=O	ZINC000004766412	194397639	/nfs/dbraw/zinc/39/76/39/194397639.db2.gz	JNLJXQHTBAMUSI-UHFFFAOYSA-N	1	0	495.580	1.287	50	10		JDCARO
COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N[C@H](C)c2ccc(N3CC[NH+](C)CC3)cc2)cc1	ZINC000058133130	195365510	/nfs/dbraw/zinc/36/55/10/195365510.db2.gz	ULDKCTIHAMPFFR-MSOLQXFVSA-N	1	0	460.600	1.991	50	10		JDCARO
CN1CCCc2cc([C@@H](CNC(=O)C(=O)NCCc3ccccc3)N3CC[NH+](C)CC3)ccc21	ZINC000022735227	523919342	/nfs/dbraw/zinc/91/93/42/523919342.db2.gz	BOCBUTXFOACUOC-RUZDIDTESA-N	1	0	463.626	1.833	50	10		JDCARO
CN1CCCc2cc([C@@H](CNC(=O)C(=O)NCc3ccc4c(c3)OCO4)N3CC[NH+](C)CC3)ccc21	ZINC000022735092	523920611	/nfs/dbraw/zinc/92/06/11/523920611.db2.gz	BRKSUAQGYOYQMQ-HSZRJFAPSA-N	1	0	493.608	1.519	50	10		JDCARO
CN1CCc2cc([C@@H](CNC(=O)C(=O)NCc3ccc(F)cc3)N3CC[NH+](C)CC3)ccc21	ZINC000022734278	523998614	/nfs/dbraw/zinc/99/86/14/523998614.db2.gz	RSVHPWJJHSMIDT-HSZRJFAPSA-N	1	0	453.562	1.539	50	10		JDCARO
COc1ccc(CNC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CC[NH+](C)CC2)cc1	ZINC000022809511	524045177	/nfs/dbraw/zinc/04/51/77/524045177.db2.gz	MMVKUSWMUVOYRU-HSZRJFAPSA-N	1	0	453.587	1.482	50	10		JDCARO
COc1ccc(N2CC[NH+](CCCNC(=O)CCn3c(=O)[nH]c4ccsc4c3=O)CC2)cc1	ZINC000004763560	524422678	/nfs/dbraw/zinc/42/26/78/524422678.db2.gz	BQZNJEJPCMBHLL-UHFFFAOYSA-N	1	0	471.583	1.479	50	10		JDCARO
COc1cccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CC[NH+](C)CC2)c1	ZINC000022734415	526166239	/nfs/dbraw/zinc/16/62/39/526166239.db2.gz	MNGHJLSHNRDDPO-QHCPKHFHSA-N	1	0	451.571	1.731	50	10		JDCARO
O=C1Nc2ccc(F)cc2[C@]12[NH2+][C@@H](Cc1ccc(O)c(O)c1)[C@@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12	ZINC000015972818	527089142	/nfs/dbraw/zinc/08/91/42/527089142.db2.gz	IPWBPXUQKXECND-WRNJSPSRSA-N	1	0	481.480	1.379	50	10		JDCARO
COc1ccc(N2CC[NH+](CCCNC(=O)c3cc(S(N)(=O)=O)ccc3OC)CC2)cc1	ZINC000008386156	554569168	/nfs/dbraw/zinc/56/91/68/554569168.db2.gz	ZOKFQLHYKCPONY-UHFFFAOYSA-N	1	0	462.572	1.293	50	10		JDCARO
COc1ccc(N2CCN([C@@H](c3cccs3)[C@@H](C)NC(=O)C(=O)NCC[NH+](C)C)CC2)cc1	ZINC000020289262	555760320	/nfs/dbraw/zinc/76/03/20/555760320.db2.gz	NFCWHGBCNUIEDI-XMSQKQJNSA-N	1	0	473.643	1.803	50	10		JDCARO
CN1C(=O)C(=Cc2c(=O)n3ccccc3nc2N2CC[NH+](Cc3ccccc3)CC2)C(=O)N(C)C1=O	ZINC000020308281	555764200	/nfs/dbraw/zinc/76/42/00/555764200.db2.gz	XYMCRXFLELCDHJ-UHFFFAOYSA-N	1	0	486.532	1.451	50	10		JDCARO
COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1ccc(O)c(O)c1)[NH2+][C@@]21C(=O)Nc2ccc(Cl)cc21	ZINC000020566201	555820184	/nfs/dbraw/zinc/82/01/84/555820184.db2.gz	BFLLMGXTOGRSPH-NSNOHRKYSA-N	1	0	471.897	1.361	50	10		JDCARO
COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1ccc(O)c(O)c1)[NH2+][C@@]21C(=O)Nc2ccc(F)cc21	ZINC000020567045	555820908	/nfs/dbraw/zinc/82/09/08/555820908.db2.gz	WTNRNUUVOJWIHG-MDTICMOCSA-N	1	0	469.469	1.237	50	10		JDCARO
O=C1Nc2c(cccc2Cl)[C@]12[NH2+][C@@H](Cc1ccc(O)c(O)c1)[C@@H]1C(=O)N(C[C@H]3CCCO3)C(=O)[C@@H]12	ZINC000020572365	555824149	/nfs/dbraw/zinc/82/41/49/555824149.db2.gz	QTYHDEYVUZUWMA-RMGAEQRLSA-N	1	0	497.935	1.893	50	10		JDCARO
COc1ccc(N2CC[NH+](CCCNC(=O)[C@@H](C)N3c4cc(C)nn4CCC3=O)CC2)cc1	ZINC000015728599	555968616	/nfs/dbraw/zinc/96/86/16/555968616.db2.gz	JUJTZCZVCFXUEH-LJQANCHMSA-N	1	0	454.575	1.654	50	10		JDCARO
CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccccc2[N+](=O)[O-])N2CC[NH+](C)CC2)cc1	ZINC000022999009	555999176	/nfs/dbraw/zinc/99/91/76/555999176.db2.gz	QUENRVJBJVNQHH-OAQYLSRUSA-N	1	0	454.531	1.704	50	10		JDCARO
CC(C)(C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccc(O)c(O)c1)[NH2+][C@]21C(=O)Nc2ccc(F)cc21	ZINC000016021949	556114451	/nfs/dbraw/zinc/11/44/51/556114451.db2.gz	RVQMDJULQXGYBV-RSOWOLOUSA-N	1	0	453.470	1.999	50	10		JDCARO
CC[C@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccc(O)c(O)c1)[NH2+][C@]21C(=O)Nc2ccc(F)cc21	ZINC000016024698	556115432	/nfs/dbraw/zinc/11/54/32/556115432.db2.gz	ODYPHDYPIVVQSP-BATOJLOWSA-N	1	0	453.470	1.999	50	10		JDCARO
COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccc(O)c(O)c1)[NH2+][C@]21C(=O)Nc2ccc(F)cc21	ZINC000016025093	556116023	/nfs/dbraw/zinc/11/60/23/556116023.db2.gz	WTNRNUUVOJWIHG-QJHDXQOESA-N	1	0	469.469	1.237	50	10		JDCARO
O=C1Nc2ccccc2[C@]12[NH2+][C@@H](Cc1ccc(O)c(O)c1)[C@@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12	ZINC000016026536	556116368	/nfs/dbraw/zinc/11/63/68/556116368.db2.gz	PHCYXDNBYNOINN-WRNJSPSRSA-N	1	0	463.490	1.240	50	10	biogenic	JDCARO
CC[NH+](CC)CCNC(=O)C(=O)NC[C@H](c1cccnc1)N1CCN(c2ccc(OC)cc2)CC1	ZINC000017287652	556251194	/nfs/dbraw/zinc/25/11/94/556251194.db2.gz	ROCORKRFIIZHHC-XMMPIXPASA-N	1	0	482.629	1.528	50	10		JDCARO
Cc1ccc(C(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)cc1S(=O)(=O)N1CCOCC1	ZINC000067604554	569688754	/nfs/dbraw/zinc/68/87/54/569688754.db2.gz	UPFVTMHXIRAVDP-UHFFFAOYSA-N	1	0	472.611	1.698	50	10		JDCARO
COc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)C(=O)C2=CNCCN2CC[NH2+]CC2)cc1	ZINC000100431867	569760894	/nfs/dbraw/zinc/76/08/94/569760894.db2.gz	PNEJRBIVCSXLFY-LTGZKZEYSA-N	1	0	450.499	1.733	50	10		JDCARO
COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N[C@@H](C)c2ccc(N3CC[NH+](C)CC3)cc2)cc1	ZINC000058133124	195365411	/nfs/dbraw/zinc/36/54/11/195365411.db2.gz	ULDKCTIHAMPFFR-ROUUACIJSA-N	1	0	460.600	1.991	50	10		JDCARO
CN1CCCc2cc([C@@H](CNC(=O)C(=O)Nc3ccc4c(c3)OCCO4)N3CC[NH+](C)CC3)ccc21	ZINC000022735080	523920584	/nfs/dbraw/zinc/92/05/84/523920584.db2.gz	MFRNLGPSFZGLNM-HSZRJFAPSA-N	1	0	493.608	1.884	50	10		JDCARO
CN1CCc2cc([C@H](CNC(=O)C(=O)NCc3ccc(F)cc3)N3CC[NH+](C)CC3)ccc21	ZINC000022734275	523999166	/nfs/dbraw/zinc/99/91/66/523999166.db2.gz	RSVHPWJJHSMIDT-QHCPKHFHSA-N	1	0	453.562	1.539	50	10		JDCARO
COc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CC[NH+](C)CC2)c(OC)c1	ZINC000022734337	524458962	/nfs/dbraw/zinc/45/89/62/524458962.db2.gz	NFNDHDUKARSVEU-QHCPKHFHSA-N	1	0	481.597	1.740	50	10		JDCARO
COc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CC[NH+](C)CC2)cc1OC	ZINC000022734438	524459410	/nfs/dbraw/zinc/45/94/10/524459410.db2.gz	CNQAQXNVYUILAO-QFIPXVFZSA-N	1	0	481.597	1.740	50	10		JDCARO
COc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CC[NH+](C)CC2)cc1	ZINC000022734223	524462628	/nfs/dbraw/zinc/46/26/28/524462628.db2.gz	MDZFTBNVBPKNKI-HSZRJFAPSA-N	1	0	451.571	1.731	50	10		JDCARO
COc1ccc(S(=O)(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CC[NH+](C)CC2)cc1OC	ZINC000022735788	525064834	/nfs/dbraw/zinc/06/48/34/525064834.db2.gz	VVBSLFQIHUMPTL-JOCHJYFZSA-N	1	0	474.627	1.963	50	10		JDCARO
COc1ccc(N2CC[NH+](CCCNC(=O)CN3C(=O)CSc4ncccc43)CC2)cc1	ZINC000008912878	554803838	/nfs/dbraw/zinc/80/38/38/554803838.db2.gz	OFFOTSSUZMSCBX-UHFFFAOYSA-N	1	0	455.584	1.857	50	10		JDCARO
COc1ccc(N2CC[NH+](CCCn3c(C)cn4c3nc3c4c(=O)[nH]c(=O)n3C)CC2)cc1	ZINC000009421594	555187369	/nfs/dbraw/zinc/18/73/69/555187369.db2.gz	WKPLERSWOYUYDW-UHFFFAOYSA-N	1	0	451.531	1.205	50	10		JDCARO
COc1ccccc1N1C(=O)C(=CNCCN2CC[NH2+]CC2)C(=O)N(c2ccccc2OC)C1=S	ZINC000019997555	555577491	/nfs/dbraw/zinc/57/74/91/555577491.db2.gz	BDEKVWOMQOQHKF-UHFFFAOYSA-N	1	0	495.605	1.747	50	10		JDCARO
COc1ccc(N2CC[NH+](CCn3c(C)c(C)n4c3nc3c4c(=O)[nH]c(=O)n3C)CC2)cc1	ZINC000010233908	555658867	/nfs/dbraw/zinc/65/88/67/555658867.db2.gz	PZQVTZGMIBNAKX-UHFFFAOYSA-N	1	0	451.531	1.124	50	10		JDCARO
COc1ccc(N2CCN([C@@H](c3cccs3)[C@H](C)NC(=O)C(=O)NCC[NH+](C)C)CC2)cc1	ZINC000020289269	555760283	/nfs/dbraw/zinc/76/02/83/555760283.db2.gz	NFCWHGBCNUIEDI-PGRDOPGGSA-N	1	0	473.643	1.803	50	10		JDCARO
COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccc(O)c(O)c1)[NH2+][C@@]21C(=O)Nc2c1cccc2Cl	ZINC000020548491	555806658	/nfs/dbraw/zinc/80/66/58/555806658.db2.gz	PYERTANNXKMVBR-PAXILDSZSA-N	1	0	485.924	1.751	50	10		JDCARO
O=C1Nc2ccc(Cl)cc2[C@]12[NH2+][C@@H](Cc1ccc(O)c(O)c1)[C@@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12	ZINC000015971618	556096721	/nfs/dbraw/zinc/09/67/21/556096721.db2.gz	PXKQEAOIWCWYKN-WRNJSPSRSA-N	1	0	497.935	1.893	50	10		JDCARO
COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1ccc(O)c(O)c1)[NH2+][C@]21C(=O)Nc2ccccc21	ZINC000016022017	556114405	/nfs/dbraw/zinc/11/44/05/556114405.db2.gz	CSNLNONVRFILBH-XXPWESIGSA-N	1	0	451.479	1.097	50	10		JDCARO
COc1ccc(N2CC[NH+](CCn3c(C)c(C)n4c3nc3c4c(=O)n(C)c(=O)n3C)CC2)cc1	ZINC000008706183	569594373	/nfs/dbraw/zinc/59/43/73/569594373.db2.gz	DXSJWIRHZSUURW-UHFFFAOYSA-N	1	0	465.558	1.134	50	10		JDCARO
COc1ccc(N2CC[NH+](Cc3coc(=O)c(CN4CC[NH+](C5CCOCC5)CC4)c3[O-])CC2)cc1	ZINC000101373264	569794834	/nfs/dbraw/zinc/79/48/34/569794834.db2.gz	BWURCPYSCMGXHG-UHFFFAOYSA-N	1	0	498.624	1.973	50	10		JDCARO
COc1ccccc1N1C(=O)[N-]C(=O)C(=CNC[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)C1=O	ZINC000104094154	569840769	/nfs/dbraw/zinc/84/07/69/569840769.db2.gz	SZNOMHVISQKAQU-JMPLCFMRSA-N	1	0	494.504	1.718	50	10		JDCARO
COCCCN1C(=O)[C@@H]2[C@H](Cc3ccc(O)c(O)c3)[NH2+][C@@]3(C(=O)Nc4c3cccc4Cl)[C@H]2C1=O	ZINC000247880660	570070635	/nfs/dbraw/zinc/07/06/35/570070635.db2.gz	PYERTANNXKMVBR-LGIZFMHMSA-N	1	0	485.924	1.751	50	10		JDCARO
COc1ccc(N2CC[NH+](CCCNC(=O)CNS(=O)(=O)c3cccs3)CC2)cc1	ZINC000004734419	194394568	/nfs/dbraw/zinc/39/45/68/194394568.db2.gz	IUXDDSWFMMSONV-UHFFFAOYSA-N	1	0	452.602	1.364	50	10		JDCARO
CN1CCCc2cc([C@H](CNC(=O)C(=O)NCCN3CCOCC3)[NH+]3CCCCC3)ccc21	ZINC000021887190	195325270	/nfs/dbraw/zinc/32/52/70/195325270.db2.gz	QQLZDCZIIGMUOP-QHCPKHFHSA-N	1	0	457.619	1.161	50	10		JDCARO
CCn1c2ccccc2n(CC(=O)NCCC[NH+]2CCN(c3ccc(OC)cc3)CC2)c(=O)c1=O	ZINC000021944036	195339948	/nfs/dbraw/zinc/33/99/48/195339948.db2.gz	GCHNTZZXPHUCRE-UHFFFAOYSA-N	1	0	479.581	1.520	50	10		JDCARO
CC(=O)Nc1cccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CC[NH+](C)CC2)c1	ZINC000022734568	519741146	/nfs/dbraw/zinc/74/11/46/519741146.db2.gz	QHXRFPPNIPWCBF-DEOSSOPVSA-N	1	0	478.597	1.681	50	10		JDCARO
CC(=O)Nc1cccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CC[NH+](C)CC2)c1	ZINC000022734572	519741349	/nfs/dbraw/zinc/74/13/49/519741349.db2.gz	QHXRFPPNIPWCBF-XMMPIXPASA-N	1	0	478.597	1.681	50	10		JDCARO
CN1CCCc2cc([C@H](CNC(=O)C(=O)NCc3ccc(F)cc3)N3CC[NH+](C)CC3)ccc21	ZINC000022735041	523916124	/nfs/dbraw/zinc/91/61/24/523916124.db2.gz	QTOLPSQGKUCBTC-DEOSSOPVSA-N	1	0	467.589	1.929	50	10		JDCARO
CC[C@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccc(O)c(O)c1)[NH2+][C@@]21C(=O)Nc2ccc(F)cc21	ZINC000035375340	523946241	/nfs/dbraw/zinc/94/62/41/523946241.db2.gz	ODYPHDYPIVVQSP-LIBFDHGXSA-N	1	0	453.470	1.999	50	10		JDCARO
COc1ccc(N2CC[NH+](CCCNC(=O)Cn3c4ccccc4n(C)c(=O)c3=O)CC2)cc1	ZINC000033068443	524423341	/nfs/dbraw/zinc/42/33/41/524423341.db2.gz	CMHHYODIUMIEMX-UHFFFAOYSA-N	1	0	465.554	1.037	50	10		JDCARO
COc1ccc(N2CC[NH+](CCCNC(=O)[C@@H](C)NS(=O)(=O)c3ccc(C)cc3)CC2)cc1	ZINC000040017222	524424242	/nfs/dbraw/zinc/42/42/42/524424242.db2.gz	WXSIRMOLATZIFU-HXUWFJFHSA-N	1	0	474.627	1.999	50	10		JDCARO
COc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CC[NH+](C)CC2)cc1OC	ZINC000022734435	524461439	/nfs/dbraw/zinc/46/14/39/524461439.db2.gz	CNQAQXNVYUILAO-JOCHJYFZSA-N	1	0	481.597	1.740	50	10		JDCARO
O=C1Nc2c(cccc2Cl)[C@]12[NH2+][C@@H](Cc1ccc(O)c(O)c1)[C@@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12	ZINC000015972307	527087699	/nfs/dbraw/zinc/08/76/99/527087699.db2.gz	QTYHDEYVUZUWMA-HPDGCZPKSA-N	1	0	497.935	1.893	50	10		JDCARO
C[NH+](C)CCCNc1cc(N2CCN(CCO)CC2)c(N)c2c1C(=O)c1ccccc1C2=O	ZINC000009410822	555177771	/nfs/dbraw/zinc/17/77/71/555177771.db2.gz	JEBHTHCKYPBCQQ-UHFFFAOYSA-N	1	0	451.571	1.522	50	10		JDCARO
CC(C)(C)N1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1ccc(O)c(O)c1)[NH2+][C@@]21C(=O)Nc2ccc(F)cc21	ZINC000013572269	555510644	/nfs/dbraw/zinc/51/06/44/555510644.db2.gz	RVQMDJULQXGYBV-UNKHORCTSA-N	1	0	453.470	1.999	50	10		JDCARO
CC(C)(C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccc(O)c(O)c1)[NH2+][C@@]21C(=O)Nc2ccc(F)cc21	ZINC000013572267	555510670	/nfs/dbraw/zinc/51/06/70/555510670.db2.gz	RVQMDJULQXGYBV-PAXILDSZSA-N	1	0	453.470	1.999	50	10		JDCARO
COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccc(O)c(O)c1)[NH2+][C@@]21C(=O)Nc2ccc(F)cc21	ZINC000013575805	555514636	/nfs/dbraw/zinc/51/46/36/555514636.db2.gz	WTNRNUUVOJWIHG-AYFLJRIOSA-N	1	0	469.469	1.237	50	10		JDCARO
CC[NH+](CC)CCNC(=O)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccc(OC)cc2)CC1	ZINC000009829647	555528117	/nfs/dbraw/zinc/52/81/17/555528117.db2.gz	PKUFYWVYBNMFOH-JOCHJYFZSA-N	1	0	471.602	1.726	50	10		JDCARO
COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccc(O)c(O)c1)[NH2+][C@@]21C(=O)Nc2ccc(Cl)cc21	ZINC000020566199	555820143	/nfs/dbraw/zinc/82/01/43/555820143.db2.gz	BFLLMGXTOGRSPH-JYISGYRJSA-N	1	0	471.897	1.361	50	10		JDCARO
COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1ccc(O)c(O)c1)[NH2+][C@@]21C(=O)Nc2c1cc(C)cc2C	ZINC000020566759	555820693	/nfs/dbraw/zinc/82/06/93/555820693.db2.gz	HTAZJWGWTPBPLV-KHTISZTLSA-N	1	0	465.506	1.324	50	10		JDCARO
COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1ccc(O)c(O)c1)[NH2+][C@]21C(=O)Nc2c1cccc2Cl	ZINC000016021972	556114462	/nfs/dbraw/zinc/11/44/62/556114462.db2.gz	PYERTANNXKMVBR-WDEBQMKVSA-N	1	0	485.924	1.751	50	10		JDCARO
COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccc(O)c(O)c1)[NH2+][C@]21C(=O)Nc2ccc(Cl)cc21	ZINC000016024504	556115078	/nfs/dbraw/zinc/11/50/78/556115078.db2.gz	BFLLMGXTOGRSPH-ZMHGRXQUSA-N	1	0	471.897	1.361	50	10		JDCARO
CC[NH+]1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N(CCOC)C2=O)CC1	ZINC000012930588	556147594	/nfs/dbraw/zinc/14/75/94/556147594.db2.gz	YUKQSJHWCSILLZ-VKAVYKQESA-N	1	0	473.624	1.992	50	10		JDCARO
COc1ccc(N2CCN(C(=O)CC[NH+]3CCN(c4cc(C)nc5ncnn54)CC3)CC2)cc1	ZINC000029723393	556356184	/nfs/dbraw/zinc/35/61/84/556356184.db2.gz	UZNJAYTYNSCSQP-UHFFFAOYSA-N	1	0	464.574	1.302	50	10		JDCARO
COc1ccc(N2CC[NH+](CCCNC(=O)CCn3nc(C)c4c(C)onc4c3=O)CC2)cc1	ZINC000085602526	569711130	/nfs/dbraw/zinc/71/11/30/569711130.db2.gz	RFTFITOFTLASLM-UHFFFAOYSA-N	1	0	468.558	1.729	50	10		JDCARO
COCCCN1C(=O)[C@@H]2[C@H](Cc3ccc(O)c(O)c3)[NH2+][C@]3(C(=O)Nc4c3cccc4Cl)[C@H]2C1=O	ZINC000247880662	570070644	/nfs/dbraw/zinc/07/06/44/570070644.db2.gz	PYERTANNXKMVBR-UDQIJZATSA-N	1	0	485.924	1.751	50	10		JDCARO
CN(C)c1ccc([C@H](CNS(=O)(=O)c2ccc3c(c2)OCCO3)N2CC[NH+](C)CC2)cc1	ZINC000023080599	522249889	/nfs/dbraw/zinc/24/98/89/522249889.db2.gz	FXUIZEVXRCCPEM-NRFANRHFSA-N	1	0	460.600	1.791	50	10		JDCARO
CN1CCCc2cc([C@H](CNC(=O)C(=O)NCCc3ccccc3)N3CC[NH+](C)CC3)ccc21	ZINC000022735224	523916179	/nfs/dbraw/zinc/91/61/79/523916179.db2.gz	BOCBUTXFOACUOC-VWLOTQADSA-N	1	0	463.626	1.833	50	10		JDCARO
CN1CCCc2cc([C@H](CNC(=O)C(=O)NCc3ccc4c(c3)OCO4)N3CC[NH+](C)CC3)ccc21	ZINC000022735089	523917041	/nfs/dbraw/zinc/91/70/41/523917041.db2.gz	BRKSUAQGYOYQMQ-QHCPKHFHSA-N	1	0	493.608	1.519	50	10		JDCARO
CN1CCc2cc([C@@H](CNC(=O)C(=O)Nc3ccc4c(c3)OCCO4)N3CC[NH+](C)CC3)ccc21	ZINC000022734319	523998210	/nfs/dbraw/zinc/99/82/10/523998210.db2.gz	RFWZMHAXLNGFPW-JOCHJYFZSA-N	1	0	479.581	1.494	50	10		JDCARO
CN1CCc2cc([C@@H](CNC(=O)C(=O)Nc3ccc4c(c3)OCO4)N3CC[NH+](C)CC3)ccc21	ZINC000022734284	523998337	/nfs/dbraw/zinc/99/83/37/523998337.db2.gz	OWLFNBKHGKVXRC-OAQYLSRUSA-N	1	0	465.554	1.451	50	10		JDCARO
COc1ccc(CNC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CC[NH+](C)CC2)cc1	ZINC000022809505	524045157	/nfs/dbraw/zinc/04/51/57/524045157.db2.gz	MMVKUSWMUVOYRU-QHCPKHFHSA-N	1	0	453.587	1.482	50	10		JDCARO
COc1ccccc1CNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CC[NH+](C)CC1	ZINC000022809543	524458368	/nfs/dbraw/zinc/45/83/68/524458368.db2.gz	KADPPKXDOLBJTF-QFIPXVFZSA-N	1	0	453.587	1.482	50	10		JDCARO
COc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)N1CC[NH+](C)CC1	ZINC000022734510	524583623	/nfs/dbraw/zinc/58/36/23/524583623.db2.gz	YFJCOXAUTBRYEM-QFIPXVFZSA-N	1	0	451.571	1.731	50	10		JDCARO
O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)NCCCN1CCOCC1	ZINC000008766166	554666678	/nfs/dbraw/zinc/66/66/78/554666678.db2.gz	YKLYMGBXQJPSJA-AQTBWJFISA-N	1	0	463.581	1.845	50	10		JDCARO
COc1ccc(N2CC[NH+](CCCn3c(C)c(C)n4c3nc3c4c(=O)[nH]c(=O)n3C)CC2)cc1	ZINC000008992503	554853268	/nfs/dbraw/zinc/85/32/68/554853268.db2.gz	UMWTYODRCODDJV-UHFFFAOYSA-N	1	0	465.558	1.514	50	10		JDCARO
COc1ccc(N2CC[NH+](CCCNC(=O)Cn3c(=O)c4cccn4c4cccnc43)CC2)cc1	ZINC000009114968	554901694	/nfs/dbraw/zinc/90/16/94/554901694.db2.gz	AMWSWALKGNCXCX-UHFFFAOYSA-N	1	0	474.565	1.986	50	10		JDCARO
COc1ccc(N2CC[NH+](CCCn3c(C)cn4c3nc3c4c(=O)n(C)c(=O)n3C)CC2)cc1	ZINC000009421394	555187508	/nfs/dbraw/zinc/18/75/08/555187508.db2.gz	AQNPDMLGWAINJD-UHFFFAOYSA-N	1	0	465.558	1.216	50	10		JDCARO
COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1ccc(O)c(O)c1)[NH2+][C@@]21C(=O)Nc2c1cccc2Cl	ZINC000020548493	555806641	/nfs/dbraw/zinc/80/66/41/555806641.db2.gz	PYERTANNXKMVBR-UNKHORCTSA-N	1	0	485.924	1.751	50	10		JDCARO
COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1ccc(O)c(O)c1)[NH2+][C@@]21C(=O)Nc2ccc(Cl)cc21	ZINC000020566000	555820176	/nfs/dbraw/zinc/82/01/76/555820176.db2.gz	JJVGZQQXVJBPOH-MDTICMOCSA-N	1	0	485.924	1.751	50	10		JDCARO
COc1ccc(C[NH2+][C@H]2C[C@H]3C(=O)N[C@H](Cc4ccc(O)cc4)C(=O)N3C2)cc1Cn1cccn1	ZINC000014540338	555830499	/nfs/dbraw/zinc/83/04/99/555830499.db2.gz	JRLSWJKGXCRRPC-WWNPGLIZSA-N	1	0	475.549	1.446	50	10		JDCARO
COc1ccc(N2CC[NH+](CCCNC(=O)[C@H](C)N3c4cc(C)nn4CCC3=O)CC2)cc1	ZINC000015728600	555968578	/nfs/dbraw/zinc/96/85/78/555968578.db2.gz	JUJTZCZVCFXUEH-IBGZPJMESA-N	1	0	454.575	1.654	50	10		JDCARO
CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccccc2[N+](=O)[O-])N2CC[NH+](C)CC2)cc1	ZINC000022999007	555999094	/nfs/dbraw/zinc/99/90/94/555999094.db2.gz	QUENRVJBJVNQHH-NRFANRHFSA-N	1	0	454.531	1.704	50	10		JDCARO
C[N@H+](CC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1)Cc1ccc(N2CCOCC2)cc1	ZINC000012533898	556005816	/nfs/dbraw/zinc/00/58/16/556005816.db2.gz	VNXBLYMNVYKRGH-UHFFFAOYSA-N	1	0	483.588	1.877	50	10		JDCARO
CC(C)(C)N1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1ccc(O)c(O)c1)[NH2+][C@]21C(=O)Nc2ccc(F)cc21	ZINC000016021950	556114334	/nfs/dbraw/zinc/11/43/34/556114334.db2.gz	RVQMDJULQXGYBV-WDEBQMKVSA-N	1	0	453.470	1.999	50	10		JDCARO
COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1ccc(O)c(O)c1)[NH2+][C@]21C(=O)Nc2c1cc(C)cc2C	ZINC000016024900	556115688	/nfs/dbraw/zinc/11/56/88/556115688.db2.gz	HTAZJWGWTPBPLV-HOKASXAUSA-N	1	0	465.506	1.324	50	10		JDCARO
COc1ccc(N2CC[NH+](CCCNC(=O)C(=O)Nc3ccc(Cl)c(C(N)=O)c3)CC2)cc1	ZINC000032937312	556552401	/nfs/dbraw/zinc/55/24/01/556552401.db2.gz	FUIDLOIQVIFZFC-UHFFFAOYSA-N	1	0	473.961	1.715	50	10		JDCARO
CN1CCN(S(=O)(=O)c2cccc(C(=O)NCc3ccc(N4CC[NH+](C)CC4)cc3)c2)CC1	ZINC000065362936	569675298	/nfs/dbraw/zinc/67/52/98/569675298.db2.gz	XWHUMZVOTCNITR-UHFFFAOYSA-N	1	0	471.627	1.305	50	10		JDCARO
COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1	ZINC000065364589	569675510	/nfs/dbraw/zinc/67/55/10/569675510.db2.gz	ROMKKUQDZGSFCK-UHFFFAOYSA-N	1	0	488.610	1.398	50	10		JDCARO
CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O	ZINC000003920266	194366734	/nfs/dbraw/zinc/36/67/34/194366734.db2.gz	XDXDZDZNSLXDNA-TZNDIEGXSA-N	1	0	497.500	1.020	50	10	biogenic,fda	JDCARO
O=C1Nc2ccccc2[C@]12[NH2+][C@@H](Cc1ccc(O)c(O)c1)[C@@H]1C(=O)N(C[C@H]3CCCO3)C(=O)[C@@H]12	ZINC000020758800	195216713	/nfs/dbraw/zinc/21/67/13/195216713.db2.gz	PHCYXDNBYNOINN-QJERTUCVSA-N	1	0	463.490	1.240	50	10	biogenic	JDCARO
CN1CCCc2cc([C@@H](CNC(=O)C(=O)NCCN3CCOCC3)[NH+]3CCCCC3)ccc21	ZINC000021887185	195325192	/nfs/dbraw/zinc/32/51/92/195325192.db2.gz	QQLZDCZIIGMUOP-HSZRJFAPSA-N	1	0	457.619	1.161	50	10		JDCARO
CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccc3c(c2)OCCO3)N2CC[NH+](C)CC2)cc1	ZINC000022809770	522240810	/nfs/dbraw/zinc/24/08/10/522240810.db2.gz	ARXSPRJNRTZMDB-OAQYLSRUSA-N	1	0	467.570	1.567	50	10		JDCARO
CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccc3c(c2)OCO3)N2CC[NH+](C)CC2)cc1	ZINC000022809755	522242087	/nfs/dbraw/zinc/24/20/87/522242087.db2.gz	NMLWZNAXOMPJCH-HXUWFJFHSA-N	1	0	453.543	1.525	50	10		JDCARO
CN1CCCc2cc([C@H](CNC(=O)C(=O)Nc3ccc4c(c3)OCO4)N3CC[NH+](C)CC3)ccc21	ZINC000022735047	523918729	/nfs/dbraw/zinc/91/87/29/523918729.db2.gz	VHVAVMKAMHZMEV-QFIPXVFZSA-N	1	0	479.581	1.841	50	10		JDCARO
CN1CCCc2cc([C@@H](CNC(=O)C(=O)NCc3cccs3)N3CC[NH+](C)CC3)ccc21	ZINC000022735105	523919896	/nfs/dbraw/zinc/91/98/96/523919896.db2.gz	FTVHOFCPKVTBLL-JOCHJYFZSA-N	1	0	455.628	1.852	50	10		JDCARO
CN1CCc2cc([C@H](CNC(=O)C(=O)Nc3ccc4c(c3)OCO4)N3CC[NH+](C)CC3)ccc21	ZINC000022734281	523999202	/nfs/dbraw/zinc/99/92/02/523999202.db2.gz	OWLFNBKHGKVXRC-NRFANRHFSA-N	1	0	465.554	1.451	50	10		JDCARO
COc1ccccc1CNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CC[NH+](C)CC1	ZINC000022809548	524458191	/nfs/dbraw/zinc/45/81/91/524458191.db2.gz	KADPPKXDOLBJTF-JOCHJYFZSA-N	1	0	453.587	1.482	50	10		JDCARO
COc1ccc(OC)c(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CC[NH+](C)CC2)c1	ZINC000022734208	524845000	/nfs/dbraw/zinc/84/50/00/524845000.db2.gz	ADENVIOOZAQKNO-QHCPKHFHSA-N	1	0	481.597	1.740	50	10		JDCARO
COc1ccc(S(=O)(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CC[NH+](C)CC2)cc1OC	ZINC000022735791	525061156	/nfs/dbraw/zinc/06/11/56/525061156.db2.gz	VVBSLFQIHUMPTL-QFIPXVFZSA-N	1	0	474.627	1.963	50	10		JDCARO
CC[NH+]1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2/SC(=S)N(CCOC)C2=O)CC1	ZINC000006512642	554548576	/nfs/dbraw/zinc/54/85/76/554548576.db2.gz	YUKQSJHWCSILLZ-SAPNQHFASA-N	1	0	473.624	1.992	50	10		JDCARO
CC[NH+]1CCN(c2nc3ccc(C)cn3c(=O)c2/C=C2\SC(=S)N(CCOC)C2=O)CC1	ZINC000009272394	555045115	/nfs/dbraw/zinc/04/51/15/555045115.db2.gz	UUSZNPOMQHJAQO-LGMDPLHJSA-N	1	0	473.624	1.992	50	10		JDCARO
COc1ccc(N2CC[NH+](CCCn3c(C)c(C)n4c3nc3c4c(=O)n(C)c(=O)n3C)CC2)cc1	ZINC000009421655	555187462	/nfs/dbraw/zinc/18/74/62/555187462.db2.gz	JCKNTOQNSCVENV-UHFFFAOYSA-N	1	0	479.585	1.524	50	10		JDCARO
COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccc(O)c(O)c1)[NH2+][C@@]21C(=O)Nc2ccccc21	ZINC000013572491	555511260	/nfs/dbraw/zinc/51/12/60/555511260.db2.gz	CSNLNONVRFILBH-AYFLJRIOSA-N	1	0	451.479	1.097	50	10		JDCARO
COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccc(O)c(O)c1)[NH2+][C@@]21C(=O)Nc2ccc(Cl)cc21	ZINC000020565998	555820215	/nfs/dbraw/zinc/82/02/15/555820215.db2.gz	JJVGZQQXVJBPOH-AYFLJRIOSA-N	1	0	485.924	1.751	50	10		JDCARO
COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccc(O)c(O)c1)[NH2+][C@@]21C(=O)Nc2c1ccc(C)c2C	ZINC000020566971	555820947	/nfs/dbraw/zinc/82/09/47/555820947.db2.gz	LYPFVUYZWXGCQE-LZISPXOZSA-N	1	0	465.506	1.324	50	10		JDCARO
COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1ccc(O)c(O)c1)[NH2+][C@@]21C(=O)Nc2c1ccc(C)c2C	ZINC000020566973	555821174	/nfs/dbraw/zinc/82/11/74/555821174.db2.gz	LYPFVUYZWXGCQE-KHTISZTLSA-N	1	0	465.506	1.324	50	10		JDCARO
CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2cccc([N+](=O)[O-])c2)N2CC[NH+](C)CC2)cc1	ZINC000022999011	555999255	/nfs/dbraw/zinc/99/92/55/555999255.db2.gz	XGMBAVKXPSRBBS-NRFANRHFSA-N	1	0	454.531	1.704	50	10		JDCARO
CN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccc3c(c2)OCCO3)N2CC[NH+](C)CC2)cc1	ZINC000023080601	556007091	/nfs/dbraw/zinc/00/70/91/556007091.db2.gz	FXUIZEVXRCCPEM-OAQYLSRUSA-N	1	0	460.600	1.791	50	10		JDCARO
COCCN1C(=O)N(CC(=O)OC)C(=O)C12CC[NH+](Cc1ccc(N3CCCC3)cc1)CC2	ZINC000019773519	556369203	/nfs/dbraw/zinc/36/92/03/556369203.db2.gz	FXQVSLODXKVTDR-UHFFFAOYSA-N	1	0	458.559	1.705	50	10		JDCARO
COCCN1C(=O)[C@@H]2[C@H](Cc3ccc(O)c(O)c3)[NH2+][C@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C1=O	ZINC000247816099	570069721	/nfs/dbraw/zinc/06/97/21/570069721.db2.gz	BFLLMGXTOGRSPH-LONFEIEESA-N	1	0	471.897	1.361	50	10		JDCARO
COCCN1C(=O)[C@@H]2[C@H](Cc3ccc(O)c(O)c3)[NH2+][C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C1=O	ZINC000247816096	570069740	/nfs/dbraw/zinc/06/97/40/570069740.db2.gz	BFLLMGXTOGRSPH-LEWJJULVSA-N	1	0	471.897	1.361	50	10		JDCARO
COc1ccc(N2CCN(C(=O)c3ccc(N4CC[NH2+]CC4)c(NS(C)(=O)=O)c3)CC2)cc1	ZINC000096495058	130106636	/nfs/dbraw/zinc/10/66/36/130106636.db2.gz	LEIRJTQERKLWAY-UHFFFAOYSA-N	1	0	473.599	1.439	50	10		JDCARO
CN1CCCc2cc([C@@H](CNC(=O)C(=O)NCc3ccc(F)cc3)N3CC[NH+](C)CC3)ccc21	ZINC000022735044	523919739	/nfs/dbraw/zinc/91/97/39/523919739.db2.gz	QTOLPSQGKUCBTC-XMMPIXPASA-N	1	0	467.589	1.929	50	10		JDCARO
CN1CCCc2cc([C@@H](CNC(=O)C(=O)Nc3ccc4c(c3)OCO4)N3CC[NH+](C)CC3)ccc21	ZINC000022735050	523920254	/nfs/dbraw/zinc/92/02/54/523920254.db2.gz	VHVAVMKAMHZMEV-JOCHJYFZSA-N	1	0	479.581	1.841	50	10		JDCARO
COc1ccc(CNC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CC[NH+](C)CC2)cc1	ZINC000022735086	524044776	/nfs/dbraw/zinc/04/47/76/524044776.db2.gz	CHFDKGUPUNNDSG-VWLOTQADSA-N	1	0	479.625	1.799	50	10		JDCARO
COc1ccc(N2CC[NH+](CCCNC(=O)CCN3C(=O)[C@@H]4CCCC[C@@H]4C3=O)CC2)cc1	ZINC000012514484	524423453	/nfs/dbraw/zinc/42/34/53/524423453.db2.gz	AGXUOOQTDHNUMD-SZPZYZBQSA-N	1	0	456.587	1.889	50	10		JDCARO
COc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CC[NH+](C)CC2)cc1	ZINC000022734226	524460137	/nfs/dbraw/zinc/46/01/37/524460137.db2.gz	MDZFTBNVBPKNKI-QHCPKHFHSA-N	1	0	451.571	1.731	50	10		JDCARO
COc1ccccc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)N1CC[NH+](C)CC1	ZINC000022734507	524583842	/nfs/dbraw/zinc/58/38/42/524583842.db2.gz	YFJCOXAUTBRYEM-JOCHJYFZSA-N	1	0	451.571	1.731	50	10		JDCARO
COc1cccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CC[NH+](C)CC2)c1	ZINC000022734412	526166273	/nfs/dbraw/zinc/16/62/73/526166273.db2.gz	MNGHJLSHNRDDPO-HSZRJFAPSA-N	1	0	451.571	1.731	50	10		JDCARO
COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccc(O)c(O)c1)[NH2+][C@@]21C(=O)Nc2c1cc(C)cc2C	ZINC000013575255	555513741	/nfs/dbraw/zinc/51/37/41/555513741.db2.gz	HTAZJWGWTPBPLV-LZISPXOZSA-N	1	0	465.506	1.324	50	10		JDCARO
COc1ccc(N2CC[NH+](CCCNC(=O)C3=C(C)C(=O)OC34CCN(C(C)=O)CC4)CC2)cc1	ZINC000020531853	555799727	/nfs/dbraw/zinc/79/97/27/555799727.db2.gz	JSBMGUCLFKCGPU-UHFFFAOYSA-N	1	0	484.597	1.578	50	10	biogenic	JDCARO
CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2cccc([N+](=O)[O-])c2)N2CC[NH+](C)CC2)cc1	ZINC000022999013	555999197	/nfs/dbraw/zinc/99/91/97/555999197.db2.gz	XGMBAVKXPSRBBS-OAQYLSRUSA-N	1	0	454.531	1.704	50	10		JDCARO
COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccc(O)c(O)c1)[NH2+][C@]21C(=O)Nc2ccccc21	ZINC000016022016	556114330	/nfs/dbraw/zinc/11/43/30/556114330.db2.gz	CSNLNONVRFILBH-QJHDXQOESA-N	1	0	451.479	1.097	50	10		JDCARO
COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1ccc(O)c(O)c1)[NH2+][C@]21C(=O)Nc2ccc(Cl)cc21	ZINC000016022283	556115064	/nfs/dbraw/zinc/11/50/64/556115064.db2.gz	JJVGZQQXVJBPOH-XXPWESIGSA-N	1	0	485.924	1.751	50	10		JDCARO
CC[NH+](CC)CCNC(=O)C(=O)NC[C@@H](c1cccnc1)N1CCN(c2ccc(OC)cc2)CC1	ZINC000017287656	556251131	/nfs/dbraw/zinc/25/11/31/556251131.db2.gz	ROCORKRFIIZHHC-DEOSSOPVSA-N	1	0	482.629	1.528	50	10		JDCARO
COc1ccc(N2CCN([C@H](CNC(=O)C(=O)NCCC[NH+](C)C)c3cccnc3)CC2)cc1	ZINC000056896125	563206179	/nfs/dbraw/zinc/20/61/79/563206179.db2.gz	UAOVNYGCSMQACT-HSZRJFAPSA-N	1	0	468.602	1.138	50	10		JDCARO
COc1ccc(N2CCN([C@@H](CNC(=O)C(=O)NCCC[NH+](C)C)c3cccnc3)CC2)cc1	ZINC000056896123	563206205	/nfs/dbraw/zinc/20/62/05/563206205.db2.gz	UAOVNYGCSMQACT-QHCPKHFHSA-N	1	0	468.602	1.138	50	10		JDCARO
COc1ccc(N2CC[NH+](CCCNC(=O)CCN3C(=O)[C@H]4CCCC[C@@H]4C3=O)CC2)cc1	ZINC000102186059	569810895	/nfs/dbraw/zinc/81/08/95/569810895.db2.gz	AGXUOOQTDHNUMD-VXKWHMMOSA-N	1	0	456.587	1.889	50	10		JDCARO