smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=CNCC[NH+]1CCN(C(=S)Nc2ccccc2)CC1	ZINC000020841777	195230005	/nfs/dbraw/zinc/23/00/05/195230005.db2.gz	LZDJXORTPHQMRH-XLNRJJMWSA-N	1	2	493.593	2.805	50	10		JFCALO
COCCCN1C(=O)/C(=C/c2c(NCCCn3cc[nH+]c3)nc3ccccn3c2=O)SC1=S	ZINC000008858087	523272804	/nfs/dbraw/zinc/27/28/04/523272804.db2.gz	RSAIYKPOCAIRGG-VKAVYKQESA-N	1	2	484.607	2.631	50	10		JFCALO
COc1ccc(N2CCN(c3[nH+]cnc4c3cnn4CCNC(=O)CC3CCCC3)CC2)cc1	ZINC000011665923	555795633	/nfs/dbraw/zinc/79/56/33/555795633.db2.gz	CECBDJVRQQEAGF-UHFFFAOYSA-N	1	2	463.586	2.858	50	10		JFCALO
COc1ccc(N2CC[NH+]([C@@H](CNC(=O)C(=O)NCc3cccs3)c3ccco3)CC2)cc1	ZINC000056946084	563206333	/nfs/dbraw/zinc/20/63/33/563206333.db2.gz	RFYPBEAPBQCXEL-NRFANRHFSA-N	1	2	468.579	2.646	50	10		JFCALO
COC(=O)c1ccc(COc2coc(C[NH+]3CCN(c4ccc(OC)cc4)CC3)cc2=O)o1	ZINC000057356971	569599241	/nfs/dbraw/zinc/59/92/41/569599241.db2.gz	JCZQVZGMUYSZRC-UHFFFAOYSA-N	1	2	454.479	2.929	50	10		JFCALO
COc1ccc(N2CC[NH+](Cc3coc(=O)c(C[NH+]4CCN(c5ccccc5)CC4)c3[O-])CC2)cc1	ZINC000101373473	569794681	/nfs/dbraw/zinc/79/46/81/569794681.db2.gz	BMIBSUMBMXQNPN-UHFFFAOYSA-N	1	2	490.604	2.998	50	10		JFCALO
COc1ccc(N2CCN(C(=O)c3ccc(SCC[NH+]4CCOCC4)c([N+](=O)[O-])c3)CC2)cc1	ZINC000020663516	195197034	/nfs/dbraw/zinc/19/70/34/195197034.db2.gz	NREUANBIKBNSHP-UHFFFAOYSA-N	1	2	486.594	2.990	50	10		JFCALO
COc1cc(C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)[NH+]2CCOCC2)cc(OC)c1OC	ZINC000022733210	522118450	/nfs/dbraw/zinc/11/84/50/522118450.db2.gz	QJKVIWWXNBJZCT-NRFANRHFSA-N	1	2	455.555	2.508	50	10		JFCALO
COc1cc(C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+]2CCOCC2)cc(OC)c1OC	ZINC000016838263	522119017	/nfs/dbraw/zinc/11/90/17/522119017.db2.gz	RZLRBKHMDLZOKO-JOCHJYFZSA-N	1	2	469.582	2.898	50	10		JFCALO
COc1ccc(N2CC[NH+](Cc3cc(=O)c(OC)cn3CC(=O)NCc3ccc(C)cc3)CC2)cc1	ZINC000022698813	524426716	/nfs/dbraw/zinc/42/67/16/524426716.db2.gz	NRPHZQCKNDELGS-UHFFFAOYSA-N	1	2	490.604	2.813	50	10		JFCALO
COc1ccc(N2CC[NH+](Cc3cc(=O)c(OC)cn3CC(=O)NCc3ccc(F)cc3)CC2)cc1	ZINC000022698801	524426790	/nfs/dbraw/zinc/42/67/90/524426790.db2.gz	BREKIFAAISBTEW-UHFFFAOYSA-N	1	2	494.567	2.643	50	10		JFCALO
COc1ccc(N2CC[NH+](Cc3cc(=O)c(OC)cn3CC(=O)NCCc3ccccc3)CC2)cc1	ZINC000022698809	524427283	/nfs/dbraw/zinc/42/72/83/524427283.db2.gz	SENRPIAMFYMHRU-UHFFFAOYSA-N	1	2	490.604	2.547	50	10		JFCALO
CCOC(=O)c1c(CN2CCOCC2)n(C)c2cc(Br)c(O)c(C[NH+](C)C)c21	ZINC000006549673	554550507	/nfs/dbraw/zinc/55/05/07/554550507.db2.gz	AMRCHQSZZXWZBI-UHFFFAOYSA-N	1	2	454.365	2.717	50	10		JFCALO
CCOC(=O)C1C(C[NH+]2CCN(c3ccc(OC)cc3)CC2)=NC(=O)N[C@H]1c1ccc(C)cc1	ZINC000020560294	555810975	/nfs/dbraw/zinc/81/09/75/555810975.db2.gz	FPTBXPLERBWZLX-DEOSSOPVSA-N	1	2	464.566	2.997	50	10		JFCALO
Nc1c(N2CC[NH+](CCO)CC2)cc(NCCc2ccccc2)c2c1C(=O)c1ccccc1C2=O	ZINC000020573530	555825232	/nfs/dbraw/zinc/82/52/32/555825232.db2.gz	DKHULMWYPSMWIW-UHFFFAOYSA-N	1	2	470.573	2.813	50	10		JFCALO
COc1ccc(N2CC[NH+]([C@@H](CNC(=O)C(=O)NCCc3ccccc3)c3ccco3)CC2)cc1	ZINC000056946187	569593129	/nfs/dbraw/zinc/59/31/29/569593129.db2.gz	VVCDUXMOXVWLPW-DEOSSOPVSA-N	1	2	476.577	2.627	50	10		JFCALO
C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1)c1ccc(N2CCCC2)cc1	ZINC000067604527	569688780	/nfs/dbraw/zinc/68/87/80/569688780.db2.gz	SZCXYVSZMBUMKH-IBGZPJMESA-N	1	2	456.612	2.714	50	10		JFCALO
CC(C)NC(=O)CN1CCC([NH2+]Cc2cc(I)cc(I)c2O)CC1	ZINC000240912271	570053031	/nfs/dbraw/zinc/05/30/31/570053031.db2.gz	IXANBYUFTRAFKD-UHFFFAOYSA-N	1	2	557.214	2.680	50	10		JFCALO
O=C(c1ccco1)c1coc2ccc(O)c(C[N@@H+]3CCCN(S(=O)(=O)N4CCCC4)CC3)c12	ZINC000252488874	570081857	/nfs/dbraw/zinc/08/18/57/570081857.db2.gz	JAZFQFRYIJXAAM-UHFFFAOYSA-N	1	2	473.551	2.811	50	10		JFCALO
O=C(c1ccco1)c1coc2ccc(O)c(C[N@H+]3CCCN(S(=O)(=O)N4CCCC4)CC3)c12	ZINC000252488874	570081858	/nfs/dbraw/zinc/08/18/58/570081858.db2.gz	JAZFQFRYIJXAAM-UHFFFAOYSA-N	1	2	473.551	2.811	50	10		JFCALO
COC(=O)C[C@@H](c1ccncc1)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	ZINC000253414975	570098607	/nfs/dbraw/zinc/09/86/07/570098607.db2.gz	ZGOJDGDMIMUZDZ-QFIPXVFZSA-N	1	2	479.533	2.766	50	10		JFCALO
O=C1C[C@H]([NH+]2CCN(c3ccc4c(c3)OCO4)CC2)C(=O)N1c1ccc(Br)cc1	ZINC000001031485	194006010	/nfs/dbraw/zinc/00/60/10/194006010.db2.gz	UUPDXTRFTNESQH-KRWDZBQOSA-N	1	2	458.312	2.632	50	10		JFCALO
COc1ccc(N2CC[NH+](Cc3cc(=O)c(OC)cn3CC(=O)NC3CCCCC3)CC2)cc1	ZINC000022698797	524427590	/nfs/dbraw/zinc/42/75/90/524427590.db2.gz	FKORJAOKNWGMTI-UHFFFAOYSA-N	1	2	468.598	2.637	50	10		JFCALO
COc1cccc(Nc2cc(N3CC[NH+](CCO)CC3)c(N)c3c2C(=O)c2ccccc2C3=O)c1	ZINC000013592196	555526784	/nfs/dbraw/zinc/52/67/84/555526784.db2.gz	POAFSMQTPKMCAM-UHFFFAOYSA-N	1	2	472.545	2.911	50	10		JFCALO
CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=CNCC[NH+]1CCN(C(=O)C=Cc2ccccc2)CC1	ZINC000020058126	555621961	/nfs/dbraw/zinc/62/19/61/555621961.db2.gz	IOCBDBQBMZRLSN-KCHOLMDKSA-N	1	2	488.548	2.648	50	10		JFCALO
COc1cc(/C=C2\SC(N3CC[NH+](CCO)CC3)=NC2=O)ccc1OCc1ccccc1	ZINC000020058189	555621994	/nfs/dbraw/zinc/62/19/94/555621994.db2.gz	BSTZOZTYGQYAIL-JWGURIENSA-N	1	2	453.564	2.854	50	10		JFCALO
CCN1C(=O)/C(=C/c2c(NCCCn3cc[nH+]c3)nc3ccc(C)cn3c2=O)SC1=S	ZINC000016805672	556161725	/nfs/dbraw/zinc/16/17/25/556161725.db2.gz	NXNLURYFKGPODN-WJDWOHSUSA-N	1	2	454.581	2.923	50	10		JFCALO
COc1cc2c(cc1OC)C[N@H+](CC(=O)c1cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c1C)CC2	ZINC000035436268	569695454	/nfs/dbraw/zinc/69/54/54/569695454.db2.gz	DBDVRMOWBREHHV-UHFFFAOYSA-N	1	2	483.590	3.000	50	10		JFCALO
COc1cc2c(cc1OC)C[N@@H+](CC(=O)c1cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c1C)CC2	ZINC000035436268	569695455	/nfs/dbraw/zinc/69/54/55/569695455.db2.gz	DBDVRMOWBREHHV-UHFFFAOYSA-N	1	2	483.590	3.000	50	10		JFCALO
CCN1C(=O)/C(=C/c2c(NCCCn3cc[nH+]c3)nc3c(C)cccn3c2=O)SC1=S	ZINC000009311005	555087283	/nfs/dbraw/zinc/08/72/83/555087283.db2.gz	XUGGENRDBKMRDU-VBKFSLOCSA-N	1	2	454.581	2.923	50	10		JFCALO
CCOC(=O)C1C(C[NH+]2CCN(c3ccc(OC)cc3)CC2)=NC(=O)N[C@@H]1c1ccccc1	ZINC000020283464	555752907	/nfs/dbraw/zinc/75/29/07/555752907.db2.gz	BHAHFZGQOUAVSD-HSZRJFAPSA-N	1	2	450.539	2.689	50	10		JFCALO
CCOC(=O)C1C(C[NH+]2CCN(c3ccc(OC)cc3)CC2)=NC(=O)N[C@@H]1c1ccc(OC)cc1	ZINC000020530935	555798516	/nfs/dbraw/zinc/79/85/16/555798516.db2.gz	KCRAIXDLIBRQTI-XMMPIXPASA-N	1	2	480.565	2.697	50	10		JFCALO
CCc1ccc([C@@H]2NC(=O)N=C(C[NH+]3CCN(c4ccc(OC)cc4)CC3)C2C(=O)OC)cc1	ZINC000057415238	569600527	/nfs/dbraw/zinc/60/05/27/569600527.db2.gz	VFLQOECKHKEWDW-DEOSSOPVSA-N	1	2	464.566	2.861	50	10		JFCALO
C[C@@H](NC(=O)c1ccc(CS(=O)(=O)N2CC[NH+](C)CC2)cc1)c1ccc(N2CCCC2)cc1	ZINC000095482576	569725010	/nfs/dbraw/zinc/72/50/10/569725010.db2.gz	RTSPDSAFLLRJTP-HXUWFJFHSA-N	1	2	470.639	2.855	50	10		JFCALO
CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=CNCC[NH+]1CCN(C(=S)Nc2ccccc2)CC1	ZINC000100712561	569767540	/nfs/dbraw/zinc/76/75/40/569767540.db2.gz	LZDJXORTPHQMRH-OQKWZONESA-N	1	2	493.593	2.805	50	10		JFCALO
COc1ccc(N2CCN(c3[nH+]cnc4c3cnn4CCNC(=O)Cc3ccc(F)cc3)CC2)cc1	ZINC000011665984	555795549	/nfs/dbraw/zinc/79/55/49/555795549.db2.gz	OVFJEFFLTVUQMR-UHFFFAOYSA-N	1	2	489.555	2.660	50	10		JFCALO
Cc1cc(C(=O)C[NH+]2CCN(c3ccccc3)CC2)c(C)n1-c1ccc(S(N)(=O)=O)cc1	ZINC000013032090	556230655	/nfs/dbraw/zinc/23/06/55/556230655.db2.gz	DAVLPMCTDIIJON-UHFFFAOYSA-N	1	2	452.580	2.746	50	10		JFCALO
COc1ccc(N2CC[NH+]([C@@H](CNC(=O)C(=O)NCc3ccccc3OC)c3ccco3)CC2)cc1	ZINC000056946194	569593085	/nfs/dbraw/zinc/59/30/85/569593085.db2.gz	JEHULUDEJKLGBJ-QHCPKHFHSA-N	1	2	492.576	2.593	50	10		JFCALO
COc1ccc(C2=NN(c3nc4ccccc4s3)C(=O)C2=CNCC[NH+]2CCOCC2)cc1	ZINC000100795460	569770228	/nfs/dbraw/zinc/77/02/28/569770228.db2.gz	IAJWDLURLKLQCX-KNTRCKAVSA-N	1	2	463.563	2.862	50	10		JFCALO
CC[NH+](CC)CCOC(=O)c1ccc(NC=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1	ZINC000101186087	569786395	/nfs/dbraw/zinc/78/63/95/569786395.db2.gz	WFWPNNXHSVIFAC-HKWRFOASSA-N	1	2	468.485	2.903	50	10		JFCALO
COC(=O)C[C@@H](c1ccco1)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	ZINC000253411664	570097738	/nfs/dbraw/zinc/09/77/38/570097738.db2.gz	OXNMGFWLJQUZCA-FQEVSTJZSA-N	1	2	468.506	2.964	50	10	biogenic	JFCALO
COC(=O)C[C@@H](c1cccnc1)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	ZINC000253413761	570098429	/nfs/dbraw/zinc/09/84/29/570098429.db2.gz	VPPPQRIPLPXWDT-QFIPXVFZSA-N	1	2	479.533	2.766	50	10		JFCALO
O=C(CN1C(=O)/C(=C/c2ccccc2)SC1=S)N1CC[NH+](CCc2ccccn2)CC1	ZINC000009409794	555175108	/nfs/dbraw/zinc/17/51/08/555175108.db2.gz	WLBSGYDYSHNKOZ-SILNSSARSA-N	1	2	452.605	2.670	50	10		JFCALO
CCOC(=O)C1C(C[NH+]2CCN(c3ccc(OC)cc3)CC2)=NC(=O)N[C@@H]1c1ccc(C)cc1	ZINC000020560292	555810945	/nfs/dbraw/zinc/81/09/45/555810945.db2.gz	FPTBXPLERBWZLX-XMMPIXPASA-N	1	2	464.566	2.997	50	10		JFCALO
COc1ccc(N2CC[NH+]([C@H](CNC(=O)C(=O)NCc3cccs3)c3ccco3)CC2)cc1	ZINC000056946086	563206358	/nfs/dbraw/zinc/20/63/58/563206358.db2.gz	RFYPBEAPBQCXEL-OAQYLSRUSA-N	1	2	468.579	2.646	50	10		JFCALO
COc1ccc(N2CC[NH+]([C@@H](CNC(=O)C(=O)NCc3ccc(F)cc3)c3ccco3)CC2)cc1	ZINC000056946032	569593048	/nfs/dbraw/zinc/59/30/48/569593048.db2.gz	NGTLKJSTJRYZPT-QHCPKHFHSA-N	1	2	480.540	2.723	50	10		JFCALO
COc1ccc(N2CC[NH+]([C@H](CNC(=O)C(=O)NCCc3ccccc3)c3ccco3)CC2)cc1	ZINC000056946189	569593089	/nfs/dbraw/zinc/59/30/89/569593089.db2.gz	VVCDUXMOXVWLPW-XMMPIXPASA-N	1	2	476.577	2.627	50	10		JFCALO
C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1)c1ccc(N2CCCC2)cc1	ZINC000067604531	569688684	/nfs/dbraw/zinc/68/86/84/569688684.db2.gz	SZCXYVSZMBUMKH-LJQANCHMSA-N	1	2	456.612	2.714	50	10		JFCALO
COc1cc(C(=O)NC[C@H](c2ccc3c(c2)CCN3C)[NH+]2CCOCC2)cc(OC)c1OC	ZINC000022733207	522119677	/nfs/dbraw/zinc/11/96/77/522119677.db2.gz	QJKVIWWXNBJZCT-OAQYLSRUSA-N	1	2	455.555	2.508	50	10		JFCALO
COc1ccc(N2CC[NH+](Cc3cc(=O)c(OC)cn3CC(=O)Nc3ccc(F)cc3)CC2)cc1	ZINC000022698775	524430406	/nfs/dbraw/zinc/43/04/06/524430406.db2.gz	QUIRSUVMMGAJPB-UHFFFAOYSA-N	1	2	480.540	2.966	50	10		JFCALO
O=C(NCCCn1cc[nH+]c1)c1cc(NCc2ccccc2O)cc(S(=O)(=O)N2CCCC2)c1	ZINC000014748847	526290704	/nfs/dbraw/zinc/29/07/04/526290704.db2.gz	OEEZRTIJGOHXQY-UHFFFAOYSA-N	1	2	483.594	2.805	50	10		JFCALO
O=C1/C(=C/c2c(=O)n3ccccc3nc2NCCCn2cc[nH+]c2)SC(=S)N1C[C@H]1CCCO1	ZINC000006143989	554509569	/nfs/dbraw/zinc/50/95/69/554509569.db2.gz	RDDHHPZFKLZSHJ-OKSBFYSISA-N	1	2	496.618	2.773	50	10		JFCALO
COc1ccc(N2CC[NH+]([C@@H]3CC(=O)N(c4ccc(I)cc4)C3=O)CC2)cc1	ZINC000019877350	555524231	/nfs/dbraw/zinc/52/42/31/555524231.db2.gz	QRCGBLKXNRJTEF-LJQANCHMSA-N	1	2	491.329	2.754	50	10		JFCALO
O=C1C[C@@H]([NH+]2CCN(c3ccc4c(c3)OCO4)CC2)C(=O)N1c1ccc(Br)cc1	ZINC000022001906	555860871	/nfs/dbraw/zinc/86/08/71/555860871.db2.gz	UUPDXTRFTNESQH-QGZVFWFLSA-N	1	2	458.312	2.632	50	10		JFCALO
COc1ccc2ccc(O)c(C[NH+]3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)c2c1	ZINC000023383021	556050632	/nfs/dbraw/zinc/05/06/32/556050632.db2.gz	JWXWCTSADQKXMB-UHFFFAOYSA-N	1	2	457.508	2.969	50	10		JFCALO
COC(=O)C1C(C[NH+]2CCN(c3ccc(OC)cc3)CC2)=NC(=O)N[C@H]1c1cccc(Cl)c1	ZINC000057415095	569600378	/nfs/dbraw/zinc/60/03/78/569600378.db2.gz	YUKMTSMVXNXLPH-QFIPXVFZSA-N	1	2	470.957	2.952	50	10		JFCALO
C[C@H](NC(=O)c1ccc(CS(=O)(=O)N2CC[NH+](C)CC2)cc1)c1ccc(N2CCCC2)cc1	ZINC000095482575	569725041	/nfs/dbraw/zinc/72/50/41/569725041.db2.gz	RTSPDSAFLLRJTP-FQEVSTJZSA-N	1	2	470.639	2.855	50	10		JFCALO
COc1ccc(N2CC[NH+]([C@H]3CC(=O)N(c4ccc(I)cc4)C3=O)CC2)cc1	ZINC000100952693	569777769	/nfs/dbraw/zinc/77/77/69/569777769.db2.gz	QRCGBLKXNRJTEF-IBGZPJMESA-N	1	2	491.329	2.754	50	10		JFCALO
CCOC(=O)C1=C(C[NH+]2CCN(c3ccc(OC)cc3)CC2)NC(=O)N[C@@H]1c1ccc(F)cc1	ZINC000057478280	195343492	/nfs/dbraw/zinc/34/34/92/195343492.db2.gz	RMVVKMVVZSEGRU-HSZRJFAPSA-N	1	2	468.529	2.828	50	10		JFCALO
COc1ccc(OCC[N@H+](C)CC(=O)c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)cc1	ZINC000058160753	195368979	/nfs/dbraw/zinc/36/89/79/195368979.db2.gz	GXTZBQCTKHISFS-UHFFFAOYSA-N	1	2	471.579	2.944	50	10		JFCALO
COc1ccc(OCC[N@@H+](C)CC(=O)c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)cc1	ZINC000058160753	195368980	/nfs/dbraw/zinc/36/89/80/195368980.db2.gz	GXTZBQCTKHISFS-UHFFFAOYSA-N	1	2	471.579	2.944	50	10		JFCALO
COc1cc(C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCOCC2)cc(OC)c1OC	ZINC000016838265	522117758	/nfs/dbraw/zinc/11/77/58/522117758.db2.gz	RZLRBKHMDLZOKO-QFIPXVFZSA-N	1	2	469.582	2.898	50	10		JFCALO
O=C(CN1C(=O)/C(=C\c2ccccc2)SC1=S)N1CC[NH+](CCc2ccccn2)CC1	ZINC000019901987	555535689	/nfs/dbraw/zinc/53/56/89/555535689.db2.gz	WLBSGYDYSHNKOZ-CAPFRKAQSA-N	1	2	452.605	2.670	50	10		JFCALO
O=C1/C(=C\c2c(=O)n3ccccc3nc2NCCCn2cc[nH+]c2)SC(=S)N1C[C@@H]1CCCO1	ZINC000023042571	556001794	/nfs/dbraw/zinc/00/17/94/556001794.db2.gz	RDDHHPZFKLZSHJ-HZGBGQKMSA-N	1	2	496.618	2.773	50	10		JFCALO
COc1ccc(N2CC[NH+]([C@@H](CNC(=O)C(=O)NCc3ccc(C)cc3)c3ccco3)CC2)cc1	ZINC000056945968	569592924	/nfs/dbraw/zinc/59/29/24/569592924.db2.gz	WZCRCCDKABAEPD-DEOSSOPVSA-N	1	2	476.577	2.893	50	10		JFCALO
CCOc1ccc([C@@H]2NC(=O)N=C(C[NH+]3CCN(c4ccc(OC)cc4)CC3)C2C(=O)OC)cc1	ZINC000057415404	569600904	/nfs/dbraw/zinc/60/09/04/569600904.db2.gz	CKZQZOLFTZRTKZ-DEOSSOPVSA-N	1	2	480.565	2.697	50	10		JFCALO
COC(=O)Cc1c(C)c2ccc(O)c(C[NH+]3CCN(c4ccccc4OC)CC3)c2oc1=O	ZINC000095473245	569723839	/nfs/dbraw/zinc/72/38/39/569723839.db2.gz	NOOTXOSWXQIZQB-UHFFFAOYSA-N	1	2	452.507	2.853	50	10		JFCALO
COc1cc(/C=C2/SC(=S)N(CC[NH+]3CCOCC3)C2=O)cc(Br)c1O	ZINC000098002413	569749372	/nfs/dbraw/zinc/74/93/72/569749372.db2.gz	XOBUOXJENCISKF-GXDHUFHOSA-N	1	2	459.387	2.697	50	10		JFCALO
CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=CNCC[NH+]1CCN(C(=O)CC2CCCC2)CC1	ZINC000100149265	569754055	/nfs/dbraw/zinc/75/40/55/569754055.db2.gz	MBMFPQWGWVCJPF-OQKWZONESA-N	1	2	468.558	2.515	50	10		JFCALO
COc1ccc(N2CC[NH+](Cc3c([O-])c(C[NH+]4CCN(c5ccccc5)CC4)coc3=O)CC2)cc1	ZINC000101373178	569794671	/nfs/dbraw/zinc/79/46/71/569794671.db2.gz	FQWYCRVLXMJIDP-UHFFFAOYSA-N	1	2	490.604	2.998	50	10		JFCALO
COc1ccc(N2CC[NH+](Cc3cc(=O)c(OC)cn3CC(=O)NCc3ccccc3)CC2)cc1	ZINC000022698798	524426146	/nfs/dbraw/zinc/42/61/46/524426146.db2.gz	JNIKDGXYYUPTBN-UHFFFAOYSA-N	1	2	476.577	2.504	50	10		JFCALO
COc1ccc(N2CC[NH+](CN3C(=O)C(=Cc4ccc5c(c4)OCO5)NC3=S)CC2)cc1	ZINC000020366939	524427696	/nfs/dbraw/zinc/42/76/96/524427696.db2.gz	ZHSDTPMTYQJRCM-XDHOZWIPSA-N	1	2	452.536	2.673	50	10		JFCALO
COc1ccc(N2CC[NH+](Cc3cc(=O)c(OC)cn3CC(=O)Nc3cccc(F)c3)CC2)cc1	ZINC000022698773	524429336	/nfs/dbraw/zinc/42/93/36/524429336.db2.gz	SHPRYCADYMPQAL-UHFFFAOYSA-N	1	2	480.540	2.966	50	10		JFCALO
CC[NH+](CC)CCOC(=O)c1ccc(NC=C2C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1	ZINC000009355103	555119707	/nfs/dbraw/zinc/11/97/07/555119707.db2.gz	FNTAFDXQERDIIK-PGMHBOJBSA-N	1	2	480.521	2.773	50	10		JFCALO
O=C(c1ccc2c(c1NCCO)C(=O)c1ccccc1C2=O)N1CC[NH+](C2CCCCC2)CC1	ZINC000020108095	555642757	/nfs/dbraw/zinc/64/27/57/555642757.db2.gz	TYRLSFWMOGNVJB-UHFFFAOYSA-N	1	2	461.562	2.957	50	10		JFCALO
COc1ccc(N2CCN(c3[nH+]cnc4c3cnn4CCNC(=O)c3sc(C)nc3C)CC2)cc1	ZINC000011666066	555796031	/nfs/dbraw/zinc/79/60/31/555796031.db2.gz	WNWYJJBWNPULMB-UHFFFAOYSA-N	1	2	492.609	2.665	50	10		JFCALO
Cc1cc(C(=O)CN2CC[NH+](Cc3ccccc3)CC2)c(C)n1-c1ccc(S(N)(=O)=O)cc1	ZINC000022921137	555975091	/nfs/dbraw/zinc/97/50/91/555975091.db2.gz	MTSXEGGIOBRAEG-UHFFFAOYSA-N	1	2	466.607	2.742	50	10		JFCALO
COc1ccc(N2CC[NH+]([C@H](CNC(=O)C(=O)NCc3ccc(F)cc3)c3cccnc3)CC2)cc1	ZINC000056896128	563206169	/nfs/dbraw/zinc/20/61/69/563206169.db2.gz	JEJDKGKWEDWUHY-RUZDIDTESA-N	1	2	491.567	2.525	50	10		JFCALO
COc1ccc(N2CC[NH+]([C@H](CNC(=O)C(=O)NC3CCCCC3)c3ccco3)CC2)cc1	ZINC000056946004	569592881	/nfs/dbraw/zinc/59/28/81/569592881.db2.gz	ZPPNVERHLBVRHB-JOCHJYFZSA-N	1	2	454.571	2.717	50	10		JFCALO
COc1ccc(CNC(=O)C(=O)NC[C@H](c2ccco2)[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1	ZINC000056946073	569593126	/nfs/dbraw/zinc/59/31/26/569593126.db2.gz	YKWOSJSDQFZTKK-XMMPIXPASA-N	1	2	492.576	2.593	50	10		JFCALO
COc1ccccc1N1C(=O)NC(=O)C(=CNC[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)C1=O	ZINC000104147513	569842079	/nfs/dbraw/zinc/84/20/79/569842079.db2.gz	SZNOMHVISQKAQU-GSPCDJLXSA-N	1	2	494.504	2.558	50	10		JFCALO
COc1ccccc1N1C(=O)NC(=O)C(=CNC[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)C1=O	ZINC000104147513	569842080	/nfs/dbraw/zinc/84/20/80/569842080.db2.gz	SZNOMHVISQKAQU-GSPCDJLXSA-N	1	2	494.504	2.558	50	10		JFCALO
COC(=O)C1C(C[NH+]2CCN(c3ccc(OC)cc3)CC2)=NC(=O)N[C@H]1c1ccc(C)cc1	ZINC000051318385	569851504	/nfs/dbraw/zinc/85/15/04/569851504.db2.gz	NUYYCKQBJQYSIA-QHCPKHFHSA-N	1	2	450.539	2.607	50	10		JFCALO
CC[C@@H](C)N1C(=O)/C(=C/c2c(NCC[NH+]3CCOCC3)nc3c(C)cccn3c2=O)SC1=S	ZINC000022574808	522105909	/nfs/dbraw/zinc/10/59/09/522105909.db2.gz	UBRXIIOQHCTBBD-VVZNPABPSA-N	1	2	487.651	2.747	50	10		JFCALO
COc1ccc(N2CC[NH+](Cc3cc(=O)c(OC)cn3CC(=O)Nc3ccccc3OC)CC2)cc1	ZINC000022698779	524428918	/nfs/dbraw/zinc/42/89/18/524428918.db2.gz	SJPDUNQUBSLSCN-UHFFFAOYSA-N	1	2	492.576	2.835	50	10		JFCALO
O=C(CN1C(=O)/C(=C\c2ccc(F)cc2)SC1=S)N1CC[NH+](CCc2ccccn2)CC1	ZINC000019902034	555535751	/nfs/dbraw/zinc/53/57/51/555535751.db2.gz	NZPNCGIJKRUSGM-HMMYKYKNSA-N	1	2	470.595	2.809	50	10		JFCALO
COc1ccc(Nc2cc(N3CC[NH+](CCO)CC3)c(N)c3c2C(=O)c2ccccc2C3=O)cc1	ZINC000020572539	555824103	/nfs/dbraw/zinc/82/41/03/555824103.db2.gz	VAWFBQGVJKMLGH-UHFFFAOYSA-N	1	2	472.545	2.911	50	10		JFCALO
O=C1/C(=C\c2c(=O)n3ccccc3nc2NCCCn2cc[nH+]c2)SC(=S)N1C[C@H]1CCCO1	ZINC000023042572	556001626	/nfs/dbraw/zinc/00/16/26/556001626.db2.gz	RDDHHPZFKLZSHJ-APVMCDBPSA-N	1	2	496.618	2.773	50	10		JFCALO
COc1ccc(N2CC[NH+]([C@H](CNS(=O)(=O)c3ccc4c(c3)OCCO4)c3ccco3)CC2)cc1	ZINC000056946382	563206421	/nfs/dbraw/zinc/20/64/21/563206421.db2.gz	MYCMIKJKPAZFJD-JOCHJYFZSA-N	1	2	499.589	2.901	50	10		JFCALO
COc1ccc(N2CC[NH+]([C@@H](CNC(=O)C(=O)NC3CCCCC3)c3ccco3)CC2)cc1	ZINC000056946001	569592873	/nfs/dbraw/zinc/59/28/73/569592873.db2.gz	ZPPNVERHLBVRHB-QFIPXVFZSA-N	1	2	454.571	2.717	50	10		JFCALO
COc1ccc(CNC(=O)C(=O)NC[C@@H](c2ccco2)[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1	ZINC000056946070	569593083	/nfs/dbraw/zinc/59/30/83/569593083.db2.gz	YKWOSJSDQFZTKK-DEOSSOPVSA-N	1	2	492.576	2.593	50	10		JFCALO
COc1ccc(N2CC[NH+]([C@H](CNC(=O)C(=O)NCc3ccc(F)cc3)c3ccco3)CC2)cc1	ZINC000056946034	569593132	/nfs/dbraw/zinc/59/31/32/569593132.db2.gz	NGTLKJSTJRYZPT-HSZRJFAPSA-N	1	2	480.540	2.723	50	10		JFCALO
C[NH+]1CCN(S(=O)(=O)Cc2ccc(C(=O)NCc3ccc(N4CCCCC4)cc3)cc2)CC1	ZINC000067601879	569688616	/nfs/dbraw/zinc/68/86/16/569688616.db2.gz	LEXJPEFGRJEEFE-UHFFFAOYSA-N	1	2	470.639	2.684	50	10		JFCALO
COC(=O)Cc1c(C)c2ccc(O)c(C[NH+]3CCN(c4ccc(OC)cc4)CC3)c2oc1=O	ZINC000095473242	569723731	/nfs/dbraw/zinc/72/37/31/569723731.db2.gz	JMTDABZCDUQTES-UHFFFAOYSA-N	1	2	452.507	2.853	50	10		JFCALO
CN(C)c1ccc(CN(C[C@H]2CCCO2)C(=O)C[NH+]2CCN(c3ccccc3O)CC2)cc1	ZINC000012606203	195051676	/nfs/dbraw/zinc/05/16/76/195051676.db2.gz	MOPRFTOXTSKNAL-HSZRJFAPSA-N	1	2	452.599	2.788	50	10		JFCALO
COc1ccc(N2CC[NH+](CCNC(=O)c3nnc(Cc4ccccc4Cl)o3)CC2)cc1	ZINC000058022663	195362823	/nfs/dbraw/zinc/36/28/23/195362823.db2.gz	HTEGLHDASKWMNN-UHFFFAOYSA-N	1	2	455.946	2.874	50	10		JFCALO
CC[C@H](C)N1C(=O)/C(=C/c2c(NCC[NH+]3CCOCC3)nc3c(C)cccn3c2=O)SC1=S	ZINC000022574814	523945349	/nfs/dbraw/zinc/94/53/49/523945349.db2.gz	UBRXIIOQHCTBBD-IYWFSZBXSA-N	1	2	487.651	2.747	50	10		JFCALO
Cc1ccccc1N1C(=O)C(=CNCC[NH+]2CCOCC2)C(=O)N(c2ccccc2C)C1=S	ZINC000019996488	555576937	/nfs/dbraw/zinc/57/69/37/555576937.db2.gz	DQAYBBWBTWABMY-UHFFFAOYSA-N	1	2	464.591	2.774	50	10		JFCALO
COc1ccc(N2CCN(c3[nH+]cnc4c3cnn4CCNC(=O)c3cccc(OC)c3)CC2)cc1	ZINC000011665956	555795556	/nfs/dbraw/zinc/79/55/56/555795556.db2.gz	UQLBHTBYFUNMRB-UHFFFAOYSA-N	1	2	487.564	2.600	50	10		JFCALO
COc1ccc(N2CC[NH+]([C@@H](CNC(=O)C(=O)NCc3ccc(C)cc3)c3cccnc3)CC2)cc1	ZINC000056896115	563206151	/nfs/dbraw/zinc/20/61/51/563206151.db2.gz	KPHCKRNPHCIFDM-SANMLTNESA-N	1	2	487.604	2.695	50	10		JFCALO
COc1ccc(N2CC[NH+]([C@@H](CNC(=O)C(=O)NCc3ccc(F)cc3)c3cccnc3)CC2)cc1	ZINC000056896127	563206196	/nfs/dbraw/zinc/20/61/96/563206196.db2.gz	JEJDKGKWEDWUHY-VWLOTQADSA-N	1	2	491.567	2.525	50	10		JFCALO
COc1ccc(N2CC[NH+]([C@H](CNC(=O)C(=O)NCc3ccc(C)cc3)c3cccnc3)CC2)cc1	ZINC000056896120	563206200	/nfs/dbraw/zinc/20/62/00/563206200.db2.gz	KPHCKRNPHCIFDM-AREMUKBSSA-N	1	2	487.604	2.695	50	10		JFCALO
COc1ccc(N2CC[NH+]([C@H](CNC(=O)C(=O)NCc3ccc(C)cc3)c3ccco3)CC2)cc1	ZINC000056945970	569592886	/nfs/dbraw/zinc/59/28/86/569592886.db2.gz	WZCRCCDKABAEPD-XMMPIXPASA-N	1	2	476.577	2.893	50	10		JFCALO
COC(=O)C1C(C[NH+]2CCN(c3ccc(OC)cc3)CC2)=NC(=O)N[C@@H]1c1cccc(Cl)c1	ZINC000057415097	569600544	/nfs/dbraw/zinc/60/05/44/569600544.db2.gz	YUKMTSMVXNXLPH-JOCHJYFZSA-N	1	2	470.957	2.952	50	10		JFCALO
COC(=O)C1C(C[NH+]2CCN(c3ccc(OC)cc3)CC2)=NC(=O)N[C@@H]1c1ccc(C)cc1	ZINC000051318383	569851512	/nfs/dbraw/zinc/85/15/12/569851512.db2.gz	NUYYCKQBJQYSIA-HSZRJFAPSA-N	1	2	450.539	2.607	50	10		JFCALO
COC(=O)C[C@H](c1ccco1)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	ZINC000253411666	570097715	/nfs/dbraw/zinc/09/77/15/570097715.db2.gz	OXNMGFWLJQUZCA-HXUWFJFHSA-N	1	2	468.506	2.964	50	10	biogenic	JFCALO
CN(C)c1ccc(CN(C[C@@H]2CCCO2)C(=O)C[NH+]2CCN(c3ccccc3O)CC2)cc1	ZINC000012606199	195051717	/nfs/dbraw/zinc/05/17/17/195051717.db2.gz	MOPRFTOXTSKNAL-QHCPKHFHSA-N	1	2	452.599	2.788	50	10		JFCALO
COCCCN1C(=O)/C(=C/N(CC[NH+]2CCOCC2)Cc2ccccc2F)SC1=S	ZINC000020647357	195195284	/nfs/dbraw/zinc/19/52/84/195195284.db2.gz	ZBFQPZJDGYLFEP-MNDPQUGUSA-N	1	2	453.605	2.698	50	10		JFCALO
COCCCN1C(=O)/C(=C\c2c(NCCCn3cc[nH+]c3)nc3ccccn3c2=O)SC1=S	ZINC000033436324	523271341	/nfs/dbraw/zinc/27/13/41/523271341.db2.gz	RSAIYKPOCAIRGG-SAPNQHFASA-N	1	2	484.607	2.631	50	10		JFCALO
COc1ccc(N2CC[NH+](Cc3cc(=O)c(OC)cn3CC(=O)Nc3cccc(OC)c3)CC2)cc1	ZINC000022698781	524429289	/nfs/dbraw/zinc/42/92/89/524429289.db2.gz	XYAPWNBHCDJBPK-UHFFFAOYSA-N	1	2	492.576	2.835	50	10		JFCALO
COCCCN1C(=O)/C(=C\c2c(NCCCn3cc[nH+]c3)nc3c(C)cccn3c2=O)SC1=S	ZINC000006444605	554539036	/nfs/dbraw/zinc/53/90/36/554539036.db2.gz	PBJBZNRDNAXYRH-NBVRZTHBSA-N	1	2	498.634	2.939	50	10		JFCALO
COCCCN1C(=O)/C(=C/c2c(NCCCn3cc[nH+]c3)nc3c(C)cccn3c2=O)SC1=S	ZINC000008834853	554733024	/nfs/dbraw/zinc/73/30/24/554733024.db2.gz	PBJBZNRDNAXYRH-JXAWBTAJSA-N	1	2	498.634	2.939	50	10		JFCALO
CN(C)c1ccc(/C=C(/NC(=O)c2ccccc2Cl)C(=O)NCC[NH+]2CCOCC2)cc1	ZINC000020170910	555680424	/nfs/dbraw/zinc/68/04/24/555680424.db2.gz	ZVEWHOGRJIICDK-OQKWZONESA-N	1	2	456.974	2.625	50	10		JFCALO
COc1ccc(N2CCN(c3[nH+]cnc4c3cnn4CCNC(=O)c3cccs3)CC2)cc1	ZINC000011666023	555795568	/nfs/dbraw/zinc/79/55/68/555795568.db2.gz	LMZKIWKBICEKCD-UHFFFAOYSA-N	1	2	463.567	2.653	50	10		JFCALO
COc1ccc(N2CC[NH+]([C@@H](CNC(=O)C(=O)NCc3ccccc3)c3ccco3)CC2)cc1	ZINC000056945960	569592870	/nfs/dbraw/zinc/59/28/70/569592870.db2.gz	MZTRYWFQCMMXAZ-QHCPKHFHSA-N	1	2	462.550	2.584	50	10		JFCALO
COc1ccc(N2CC[NH+]([C@@H](CNC(=O)C(=O)NCc3cccc(OC)c3)c3ccco3)CC2)cc1	ZINC000056946146	569593116	/nfs/dbraw/zinc/59/31/16/569593116.db2.gz	OXMYSZZRCSIFOL-DEOSSOPVSA-N	1	2	492.576	2.593	50	10		JFCALO
COc1ccc(N2CC[NH+](CCNC(=O)c3c(C)oc4ncn(CC(C)C)c(=O)c43)CC2)cc1	ZINC000065329662	569674742	/nfs/dbraw/zinc/67/47/42/569674742.db2.gz	XFJVXBVUMCPFLD-UHFFFAOYSA-N	1	2	467.570	2.515	50	10		JFCALO
CCOC(=O)C1=C(C[NH+]2CCN(c3ccc(OC)cc3)CC2)NC(=O)N[C@H]1c1ccc(F)cc1	ZINC000057478282	195343501	/nfs/dbraw/zinc/34/35/01/195343501.db2.gz	RMVVKMVVZSEGRU-QHCPKHFHSA-N	1	2	468.529	2.828	50	10		JFCALO
COc1ccc(N2CCN(c3[nH+]ccc4ccc(C(=O)NCCN5CCOCC5)cc43)CC2)cc1	ZINC000065002061	524439313	/nfs/dbraw/zinc/43/93/13/524439313.db2.gz	MODRGMAEGJVXSN-UHFFFAOYSA-N	1	2	475.593	2.632	50	10		JFCALO
Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C4CCCC4)C3=O)c(NCC[NH+]3CCOCC3)nc12	ZINC000016701098	525454273	/nfs/dbraw/zinc/45/42/73/525454273.db2.gz	ADXBLOMSNCMIOJ-CYVLTUHYSA-N	1	2	499.662	2.891	50	10		JFCALO
COC(=O)C[C@@H]1C(=O)NCC[N@H+]1Cc1c(O)c(C(=O)Nc2ccccc2C)cc2ccccc21	ZINC000012914006	556132977	/nfs/dbraw/zinc/13/29/77/556132977.db2.gz	ZDLMXEIRCBCUHW-JOCHJYFZSA-N	1	2	461.518	2.970	50	10		JFCALO
COC(=O)C[C@@H]1C(=O)NCC[N@@H+]1Cc1c(O)c(C(=O)Nc2ccccc2C)cc2ccccc21	ZINC000012914006	556132982	/nfs/dbraw/zinc/13/29/82/556132982.db2.gz	ZDLMXEIRCBCUHW-JOCHJYFZSA-N	1	2	461.518	2.970	50	10		JFCALO
COc1ccccc1N1CC[NH+](CC(=O)c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)CC1	ZINC000013031385	556227727	/nfs/dbraw/zinc/22/77/27/556227727.db2.gz	LGEKPMMPKGWYEW-UHFFFAOYSA-N	1	2	482.606	2.755	50	10		JFCALO
CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=CNCC[NH+]1CCN(C(=O)CC2CCCC2)CC1	ZINC000019770975	556368533	/nfs/dbraw/zinc/36/85/33/556368533.db2.gz	MBMFPQWGWVCJPF-XLNRJJMWSA-N	1	2	468.558	2.515	50	10		JFCALO
COCCN1C(=O)/C(=C\c2c(NCCCn3cc[nH+]c3)nc3c(C)cccn3c2=O)SC1=S	ZINC000033916458	569637598	/nfs/dbraw/zinc/63/75/98/569637598.db2.gz	GDWKQCSOCFVBFD-GHRIWEEISA-N	1	2	484.607	2.549	50	10		JFCALO
Oc1c(I)cc(I)cc1C[NH2+]Cc1cn[nH]c1	ZINC000048277663	569845539	/nfs/dbraw/zinc/84/55/39/569845539.db2.gz	GQWMIYTWGXAFFQ-UHFFFAOYSA-N	1	2	455.037	2.614	50	10		JFCALO
Cc1n[nH]cc1C[NH2+]Cc1cc(I)cc(I)c1O	ZINC000048277665	569845567	/nfs/dbraw/zinc/84/55/67/569845567.db2.gz	QDVFZIWMDLOUSB-UHFFFAOYSA-N	1	2	469.064	2.923	50	10		JFCALO
COC(=O)C[C@H](c1ccncc1)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	ZINC000253414974	570098693	/nfs/dbraw/zinc/09/86/93/570098693.db2.gz	ZGOJDGDMIMUZDZ-JOCHJYFZSA-N	1	2	479.533	2.766	50	10		JFCALO
COCCN1C(=O)/C(=C/c2c(NCCCn3cc[nH+]c3)nc3c(C)cccn3c2=O)SC1=S	ZINC000008743763	554646691	/nfs/dbraw/zinc/64/66/91/554646691.db2.gz	GDWKQCSOCFVBFD-LGMDPLHJSA-N	1	2	484.607	2.549	50	10		JFCALO
CCOC(=O)C1C(C[NH+]2CCN(c3ccc(OC)cc3)CC2)=NC(=O)N[C@H]1c1ccc(OC)cc1	ZINC000020530936	555798558	/nfs/dbraw/zinc/79/85/58/555798558.db2.gz	KCRAIXDLIBRQTI-DEOSSOPVSA-N	1	2	480.565	2.697	50	10		JFCALO
O=C(c1cc2ccccc2c(C[NH+]2CCN(C(=O)N3CCCCC3)CC2)c1O)N1CCOCC1	ZINC000026246570	556251069	/nfs/dbraw/zinc/25/10/69/556251069.db2.gz	CULRWQJVVBRYNZ-UHFFFAOYSA-N	1	2	466.582	2.741	50	10		JFCALO
Oc1c(I)cc(I)cc1C[NH+]1CCC(O)CC1	ZINC000205258565	569874040	/nfs/dbraw/zinc/87/40/40/569874040.db2.gz	STGNZBFMQZOSET-UHFFFAOYSA-N	1	2	459.065	2.558	50	10		JFCALO
COc1ccc(N2CC[NH+](Cc3cc(=O)c(OC)cn3CC(=O)Nc3ccccc3)CC2)cc1	ZINC000022698755	524429566	/nfs/dbraw/zinc/42/95/66/524429566.db2.gz	LJFQPJIQYYWMRG-UHFFFAOYSA-N	1	2	462.550	2.826	50	10		JFCALO
O=C(CN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)N1CC[NH+](CCc2ccccn2)CC1	ZINC000020573646	555825369	/nfs/dbraw/zinc/82/53/69/555825369.db2.gz	NZPNCGIJKRUSGM-HKWRFOASSA-N	1	2	470.595	2.809	50	10		JFCALO
COC(=O)C[C@H]1C(=O)NCC[N@H+]1Cc1c(O)c(C(=O)Nc2ccccc2C)cc2ccccc21	ZINC000012914002	556133027	/nfs/dbraw/zinc/13/30/27/556133027.db2.gz	ZDLMXEIRCBCUHW-QFIPXVFZSA-N	1	2	461.518	2.970	50	10		JFCALO
COC(=O)C[C@H]1C(=O)NCC[N@@H+]1Cc1c(O)c(C(=O)Nc2ccccc2C)cc2ccccc21	ZINC000012914002	556133032	/nfs/dbraw/zinc/13/30/32/556133032.db2.gz	ZDLMXEIRCBCUHW-QFIPXVFZSA-N	1	2	461.518	2.970	50	10		JFCALO
COC(=O)c1ccc2c(c1)[nH]c(=S)n(CCC[NH+]1CCN(c3ccc(OC)cc3)CC1)c2=O	ZINC000016840499	556163344	/nfs/dbraw/zinc/16/33/44/556163344.db2.gz	GEFQOKOZZKIBAF-UHFFFAOYSA-N	1	2	468.579	2.693	50	10		JFCALO
COc1ccc(N2CC[NH+]([C@@H](CNS(=O)(=O)c3ccc4c(c3)OCCO4)c3ccco3)CC2)cc1	ZINC000056946381	563206412	/nfs/dbraw/zinc/20/64/12/563206412.db2.gz	MYCMIKJKPAZFJD-QFIPXVFZSA-N	1	2	499.589	2.901	50	10		JFCALO
COc1ccc(N2CC[NH+]([C@H](CNC(=O)C(=O)NCc3ccccc3)c3ccco3)CC2)cc1	ZINC000056945961	569592918	/nfs/dbraw/zinc/59/29/18/569592918.db2.gz	MZTRYWFQCMMXAZ-HSZRJFAPSA-N	1	2	462.550	2.584	50	10		JFCALO
COc1ccc(N2CC[NH+]([C@H](CNC(=O)C(=O)NCc3cccc(OC)c3)c3ccco3)CC2)cc1	ZINC000056946149	569593106	/nfs/dbraw/zinc/59/31/06/569593106.db2.gz	OXMYSZZRCSIFOL-XMMPIXPASA-N	1	2	492.576	2.593	50	10		JFCALO
CCc1ccc([C@H]2NC(=O)N=C(C[NH+]3CCN(c4ccc(OC)cc4)CC3)C2C(=O)OC)cc1	ZINC000057415236	569600510	/nfs/dbraw/zinc/60/05/10/569600510.db2.gz	VFLQOECKHKEWDW-XMMPIXPASA-N	1	2	464.566	2.861	50	10		JFCALO
CCOc1ccc([C@H]2NC(=O)N=C(C[NH+]3CCN(c4ccc(OC)cc4)CC3)C2C(=O)OC)cc1	ZINC000057415400	569600825	/nfs/dbraw/zinc/60/08/25/569600825.db2.gz	CKZQZOLFTZRTKZ-XMMPIXPASA-N	1	2	480.565	2.697	50	10		JFCALO
COc1ccc(N2CC[NH+](CCNC(=O)c3nn(C)c4c3CCc3sccc3-4)CC2)cc1	ZINC000063655441	569615780	/nfs/dbraw/zinc/61/57/80/569615780.db2.gz	FPOAAQQJSKXHKM-UHFFFAOYSA-N	1	2	451.596	2.808	50	10		JFCALO
CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=CNCC[NH+]1CCN(C(=O)Nc2ccccc2)CC1	ZINC000100698634	569767121	/nfs/dbraw/zinc/76/71/21/569767121.db2.gz	KGGQVUWDOWIIQX-OQKWZONESA-N	1	2	477.525	2.641	50	10		JFCALO
O=C1/C(=C/c2c(=O)n3ccccc3nc2NCCCn2cc[nH+]c2)SC(=S)N1C[C@@H]1CCCO1	ZINC000006143988	194414610	/nfs/dbraw/zinc/41/46/10/194414610.db2.gz	RDDHHPZFKLZSHJ-CQUHBBLWSA-N	1	2	496.618	2.773	50	10		JFCALO
COc1ccc(N2CC[NH+](CC(=O)N(C)CC(=O)Nc3ccccc3Br)CC2)cc1	ZINC000012517242	524423889	/nfs/dbraw/zinc/42/38/89/524423889.db2.gz	KVGRKDXLQPSPTD-UHFFFAOYSA-N	1	2	475.387	2.677	50	10		JFCALO
CCOC(=O)C1C(C[NH+]2CCN(c3ccc(OC)cc3)CC2)=NC(=O)N[C@H]1c1ccccc1	ZINC000020283468	555752756	/nfs/dbraw/zinc/75/27/56/555752756.db2.gz	BHAHFZGQOUAVSD-QHCPKHFHSA-N	1	2	450.539	2.689	50	10		JFCALO
CCn1c(C[NH+]2CCN(c3ccc(OC)cc3)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21	ZINC000023935718	556101970	/nfs/dbraw/zinc/10/19/70/556101970.db2.gz	OXDLVTDSMRNNHN-UHFFFAOYSA-N	1	2	457.600	2.637	50	10		JFCALO
COc1ccc(N2CC[NH+]([C@H](CNC(=O)C(=O)NCc3ccccc3OC)c3ccco3)CC2)cc1	ZINC000056946198	569593060	/nfs/dbraw/zinc/59/30/60/569593060.db2.gz	JEHULUDEJKLGBJ-HSZRJFAPSA-N	1	2	492.576	2.593	50	10		JFCALO
CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=CNCC[NH+]1CCN(C(=O)C=Cc2ccccc2)CC1	ZINC000100149274	569754030	/nfs/dbraw/zinc/75/40/30/569754030.db2.gz	IOCBDBQBMZRLSN-WNLZPUCHSA-N	1	2	488.548	2.648	50	10		JFCALO
COC(=O)C[C@H](c1cccnc1)c1oc(C[NH+]2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O	ZINC000253413760	570098436	/nfs/dbraw/zinc/09/84/36/570098436.db2.gz	VPPPQRIPLPXWDT-JOCHJYFZSA-N	1	2	479.533	2.766	50	10		JFCALO