smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C(c1nn(CCc2ccccc2)c2c1C[N@H+](Cc1ccccn1)CC2)N1CCNC(=O)CC1	ZINC000014748029	526927361	/nfs/dbraw/zinc/92/73/61/526927361.db2.gz	UAPHANZURMLEEX-UHFFFAOYSA-N	1	2	458.566	2.041	10	0		JEAELO
O=C(c1nn(CCc2ccccc2)c2c1C[N@@H+](Cc1ccccn1)CC2)N1CCNC(=O)CC1	ZINC000014748029	526927362	/nfs/dbraw/zinc/92/73/62/526927362.db2.gz	UAPHANZURMLEEX-UHFFFAOYSA-N	1	2	458.566	2.041	10	0		JEAELO
C[N@@H+]1CCc2c(sc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(Cl)s3)c2C(N)=O)C1	ZINC000010187141	562957189	/nfs/dbraw/zinc/95/71/89/562957189.db2.gz	MNUDOWXEJTXZPR-LLVKDONJSA-N	1	2	489.044	2.342	10	0		JEAELO
C[N@H+]1CCc2c(sc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(Cl)s3)c2C(N)=O)C1	ZINC000010187141	562957190	/nfs/dbraw/zinc/95/71/90/562957190.db2.gz	MNUDOWXEJTXZPR-LLVKDONJSA-N	1	2	489.044	2.342	10	0		JEAELO
COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCc3ccc(OC)cc3)[N@H+](Cc3ccsc3)C2)nn1	ZINC000012217334	562959352	/nfs/dbraw/zinc/95/93/52/562959352.db2.gz	XXEZPEIGMUOIMP-PXNSSMCTSA-N	1	2	455.540	2.267	10	0		JEAELO
COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCc3ccc(OC)cc3)[N@@H+](Cc3ccsc3)C2)nn1	ZINC000012217334	562959353	/nfs/dbraw/zinc/95/93/53/562959353.db2.gz	XXEZPEIGMUOIMP-PXNSSMCTSA-N	1	2	455.540	2.267	10	0		JEAELO
COc1cc2c(cc1OC)[C@@H](C(=O)NCC[NH+]1CCOCC1)[C@H](c1cccs1)N(C)C2=O	ZINC000020114172	555651692	/nfs/dbraw/zinc/65/16/92/555651692.db2.gz	COXRWHUPANNWGH-RTWAWAEBSA-N	1	2	459.568	2.124	10	0		JEAELO
O=C([C@@H]1CCCN(c2cccc[nH+]2)C1)N1CCC([C@@]2(Cc3ccccc3)NC(=O)NC2=O)CC1	ZINC000012511652	526468945	/nfs/dbraw/zinc/46/89/45/526468945.db2.gz	LWOXGJBJMWKOCK-FQRUVTKNSA-N	1	2	461.566	2.358	10	0		JEAELO
O=C(N[C@@H]1CCS(=O)(=O)C1)[C@@H]1C[C@@H](Sc2ccccn2)C[N@@H+]1C1Cc2ccccc2C1	ZINC000011909538	555856728	/nfs/dbraw/zinc/85/67/28/555856728.db2.gz	JEEUJDXXWVGNMH-NRSPTQNISA-N	1	2	457.621	2.087	10	0		JEAELO
O=C(N[C@@H]1CCS(=O)(=O)C1)[C@@H]1C[C@@H](Sc2ccccn2)C[N@H+]1C1Cc2ccccc2C1	ZINC000011909538	555856731	/nfs/dbraw/zinc/85/67/31/555856731.db2.gz	JEEUJDXXWVGNMH-NRSPTQNISA-N	1	2	457.621	2.087	10	0		JEAELO
CCOC(=O)[C@H](c1ccc(Cl)cc1)N1CC[NH+](CC(=O)N(CCC(N)=O)c2ccccc2)CC1	ZINC000022931771	555984827	/nfs/dbraw/zinc/98/48/27/555984827.db2.gz	GCGDOKUPGFEAMQ-DEOSSOPVSA-N	1	2	487.000	2.470	10	0		JEAELO
COc1cccc(OC)c1C(=O)N1CC[NH+](C[C@H]2CN(C(=O)c3ccccc3F)CCO2)CC1	ZINC000034686108	569645170	/nfs/dbraw/zinc/64/51/70/569645170.db2.gz	IUJXPXQURWIMOT-SFHVURJKSA-N	1	2	471.529	2.142	10	0		JEAELO
O=C(CSc1ccccc1)Nc1cnn(CC(=O)N2CC[NH+](Cc3cccnc3)CC2)c1	ZINC000020997168	195264947	/nfs/dbraw/zinc/26/49/47/195264947.db2.gz	SBNJUGSJDMVDCD-UHFFFAOYSA-N	1	2	450.568	2.353	10	0		JEAELO
COc1cc2c(cc1OC)[C@H](C(=O)NCC[NH+]1CCOCC1)[C@H](c1cccs1)N(C)C2=O	ZINC000020114174	555651889	/nfs/dbraw/zinc/65/18/89/555651889.db2.gz	COXRWHUPANNWGH-SFTDATJTSA-N	1	2	459.568	2.124	10	0		JEAELO
O=C(N[C@H]1CCS(=O)(=O)C1)[C@@H]1C[C@@H](Sc2ccccn2)C[N@@H+]1C1Cc2ccccc2C1	ZINC000011909541	555856749	/nfs/dbraw/zinc/85/67/49/555856749.db2.gz	JEEUJDXXWVGNMH-TYPHKJRUSA-N	1	2	457.621	2.087	10	0		JEAELO
O=C(N[C@H]1CCS(=O)(=O)C1)[C@@H]1C[C@@H](Sc2ccccn2)C[N@H+]1C1Cc2ccccc2C1	ZINC000011909541	555856752	/nfs/dbraw/zinc/85/67/52/555856752.db2.gz	JEEUJDXXWVGNMH-TYPHKJRUSA-N	1	2	457.621	2.087	10	0		JEAELO
O=C([C@@H]1CCCN(c2cccc[nH+]2)C1)N1CCC([C@]2(Cc3ccccc3)NC(=O)NC2=O)CC1	ZINC000012511660	526469249	/nfs/dbraw/zinc/46/92/49/526469249.db2.gz	LWOXGJBJMWKOCK-IBVKSMDESA-N	1	2	461.566	2.358	10	0		JEAELO
Cn1nc(C(=O)NCC[NH+]2CCOCC2)c2c1CCN(C(=O)Cc1ccc(-c3ccccc3)cc1)C2	ZINC000014745015	527545295	/nfs/dbraw/zinc/54/52/95/527545295.db2.gz	LRCAIGKVVLHBKB-UHFFFAOYSA-N	1	2	487.604	2.277	10	0		JEAELO
C[N@H+](Cc1ccon1)Cc1ccc(OC[C@H]2CCCN(C(=O)c3cc(=O)[nH]c(=O)[nH]3)C2)cc1	ZINC000020118022	555654801	/nfs/dbraw/zinc/65/48/01/555654801.db2.gz	LDUSLJQLPVJEDM-KRWDZBQOSA-N	1	2	453.499	2.027	10	0		JEAELO
C[N@@H+](Cc1ccon1)Cc1ccc(OC[C@H]2CCCN(C(=O)c3cc(=O)[nH]c(=O)[nH]3)C2)cc1	ZINC000020118022	555654803	/nfs/dbraw/zinc/65/48/03/555654803.db2.gz	LDUSLJQLPVJEDM-KRWDZBQOSA-N	1	2	453.499	2.027	10	0		JEAELO
Cc1cc(C(=O)N2CCCC[C@@H]2CCOc2ccc(C[NH+]3CCN(C=O)CC3)cc2)n(C)n1	ZINC000014999743	555844240	/nfs/dbraw/zinc/84/42/40/555844240.db2.gz	XNLVCDZPRFLBJF-JOCHJYFZSA-N	1	2	453.587	2.466	10	0		JEAELO
CN1[C@@H]2CC[N@H+](Cc3ccc(C(F)(F)F)cc3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)N1CCCC1	ZINC000035442383	560079444	/nfs/dbraw/zinc/07/94/44/560079444.db2.gz	YEPYZSMKCHDPNR-ZVDOUQERSA-N	1	2	452.521	2.481	10	0	biogenic	JEAELO
CN1[C@@H]2CC[N@@H+](Cc3ccc(C(F)(F)F)cc3)[C@@H]2C(=O)NC[C@@H]1CCC(=O)N1CCCC1	ZINC000035442383	560079446	/nfs/dbraw/zinc/07/94/46/560079446.db2.gz	YEPYZSMKCHDPNR-ZVDOUQERSA-N	1	2	452.521	2.481	10	0	biogenic	JEAELO
O=C([C@H]1CCCN(c2cccc[nH+]2)C1)N1CCC([C@]2(Cc3ccccc3)NC(=O)NC2=O)CC1	ZINC000012511671	526539373	/nfs/dbraw/zinc/53/93/73/526539373.db2.gz	LWOXGJBJMWKOCK-FNZWTVRRSA-N	1	2	461.566	2.358	10	0		JEAELO
O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1Cl)NCC[NH+]1CCOCC1	ZINC000020378267	526666203	/nfs/dbraw/zinc/66/62/03/526666203.db2.gz	HETWSCNAMYTRNQ-UHFFFAOYSA-N	1	2	494.983	2.127	10	0		JEAELO
COc1cc(=O)n2c(c1C(=O)NCCCn1cc[nH+]c1)CCN(Cc1ccc(F)cc1F)CC2	ZINC000020906155	195244869	/nfs/dbraw/zinc/24/48/69/195244869.db2.gz	IEHCZWDOJQOSNO-UHFFFAOYSA-N	1	2	471.508	2.210	10	0		JEAELO
COc1ccc([C@H](NC(=O)CN2CC[NH+](CC(=O)N3CCCC3)CC2)c2ccccc2)cc1	ZINC000022798942	525366584	/nfs/dbraw/zinc/36/65/84/525366584.db2.gz	IAPCHYGUXYUSMM-AREMUKBSSA-N	1	2	450.583	2.141	10	0		JEAELO
Cc1cc(C(=O)N2CCCC[C@H]2CCOc2ccc(C[NH+]3CCN(C=O)CC3)cc2)n(C)n1	ZINC000014999746	555844332	/nfs/dbraw/zinc/84/43/32/555844332.db2.gz	XNLVCDZPRFLBJF-QFIPXVFZSA-N	1	2	453.587	2.466	10	0		JEAELO
COc1cc2c(cc1OC)[C@H](C(=O)NCC[NH+]1CCOCC1)[C@@H](c1cccs1)N(C)C2=O	ZINC000020114170	555651851	/nfs/dbraw/zinc/65/18/51/555651851.db2.gz	COXRWHUPANNWGH-LEWJYISDSA-N	1	2	459.568	2.124	10	0		JEAELO
CC(=O)OCC(=O)OCC/C(SC(=O)c1ccco1)=C(\C)N(C=O)Cc1c[nH+]c(C)nc1N	ZINC000004214712	562932727	/nfs/dbraw/zinc/93/27/27/562932727.db2.gz	MYBUGVXNAHWTOL-AQTBWJFISA-N	1	2	476.511	2.220	10	0	in-man	JEAELO
COc1ccccc1-n1cc(C(=O)NCC(=O)N2CCN(c3cccc[nH+]3)CC2)c2ccccc2c1=O	ZINC000004111212	524303179	/nfs/dbraw/zinc/30/31/79/524303179.db2.gz	MDYNVKNLFNKQJO-UHFFFAOYSA-N	1	2	497.555	2.473	10	0		JEAELO
COc1cccc(OC)c1C(=O)N1CC[NH+](C[C@@H]2CN(C(=O)c3ccccc3F)CCO2)CC1	ZINC000034686107	569645149	/nfs/dbraw/zinc/64/51/49/569645149.db2.gz	IUJXPXQURWIMOT-GOSISDBHSA-N	1	2	471.529	2.142	10	0		JEAELO
COC(=O)C1=C(N)Oc2cc(C)n(CC[NH+]3CCOCC3)c(=O)c2[C@@H]1c1cccc(Cl)c1	ZINC000020356425	555786242	/nfs/dbraw/zinc/78/62/42/555786242.db2.gz	DRJTYWDFHQHOMA-SFHVURJKSA-N	1	2	459.930	2.010	10	0		JEAELO
COC(=O)C1=C(N)Oc2cc(C)n(CC[NH+]3CCOCC3)c(=O)c2[C@H]1c1cccc(Cl)c1	ZINC000020356426	555786326	/nfs/dbraw/zinc/78/63/26/555786326.db2.gz	DRJTYWDFHQHOMA-GOSISDBHSA-N	1	2	459.930	2.010	10	0		JEAELO
CCN(CC)C(=O)C[N@@H+]1CCc2c(c(C(=O)NCc3ccc(OC)cc3)nn2Cc2ccccn2)C1	ZINC000014531025	555817993	/nfs/dbraw/zinc/81/79/93/555817993.db2.gz	NEPRHSXCAOOWEX-UHFFFAOYSA-N	1	2	490.608	2.492	10	0		JEAELO
CCN(CC)C(=O)C[N@H+]1CCc2c(c(C(=O)NCc3ccc(OC)cc3)nn2Cc2ccccn2)C1	ZINC000014531025	555817997	/nfs/dbraw/zinc/81/79/97/555817997.db2.gz	NEPRHSXCAOOWEX-UHFFFAOYSA-N	1	2	490.608	2.492	10	0		JEAELO
COc1ccc([C@@H](NC(=O)CN2CC[NH+](CC(=O)N3CCCC3)CC2)c2ccccc2)cc1	ZINC000022798950	525193291	/nfs/dbraw/zinc/19/32/91/525193291.db2.gz	IAPCHYGUXYUSMM-SANMLTNESA-N	1	2	450.583	2.141	10	0		JEAELO
COc1ccc2[nH]c(CCNC(=O)c3cn(CC(C)C)cc(C(=O)NC(C)C)c3=O)[nH+]c2c1	ZINC000014981987	525663416	/nfs/dbraw/zinc/66/34/16/525663416.db2.gz	FNVKNKOHPUNTLY-UHFFFAOYSA-N	1	2	453.543	2.500	10	0		JEAELO
C[N@H+](Cc1ccon1)Cc1ccc(OC[C@@H]2CCCN(C(=O)c3cc(=O)[nH]c(=O)[nH]3)C2)cc1	ZINC000020118020	555654843	/nfs/dbraw/zinc/65/48/43/555654843.db2.gz	LDUSLJQLPVJEDM-QGZVFWFLSA-N	1	2	453.499	2.027	10	0		JEAELO
C[N@@H+](Cc1ccon1)Cc1ccc(OC[C@@H]2CCCN(C(=O)c3cc(=O)[nH]c(=O)[nH]3)C2)cc1	ZINC000020118020	555654845	/nfs/dbraw/zinc/65/48/45/555654845.db2.gz	LDUSLJQLPVJEDM-QGZVFWFLSA-N	1	2	453.499	2.027	10	0		JEAELO
O=C([C@H]1CCCN(c2cccc[nH+]2)C1)N1CCC([C@@]2(Cc3ccccc3)NC(=O)NC2=O)CC1	ZINC000012511665	526539087	/nfs/dbraw/zinc/53/90/87/526539087.db2.gz	LWOXGJBJMWKOCK-RXFWQSSRSA-N	1	2	461.566	2.358	10	0		JEAELO
O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(Cl)cc1)NCC[NH+]1CCOCC1	ZINC000020378251	526665103	/nfs/dbraw/zinc/66/51/03/526665103.db2.gz	MUZTYGBFWLQNPM-UHFFFAOYSA-N	1	2	494.983	2.127	10	0		JEAELO
O=C(c1ccccc1)N(CC[NH+]1CCOCC1)C[C@H]1CN(C(=O)c2ccc(F)cc2F)CCO1	ZINC000034686194	526791258	/nfs/dbraw/zinc/79/12/58/526791258.db2.gz	ZZNPLGIHYTWMBL-NRFANRHFSA-N	1	2	473.520	2.280	10	0		JEAELO
COc1ccc(CN2C(=O)[C@@H]3C[C@@H](O)CN3C3(C[NH+](Cc4ccc(C(F)(F)F)cc4)C3)C2=O)cc1	ZINC000225384085	560043950	/nfs/dbraw/zinc/04/39/50/560043950.db2.gz	DREIOMBRBNBYAW-CTNGQTDRSA-N	1	2	489.494	2.273	10	0	biogenic	JEAELO
O=C(Cn1cc(NC(=O)c2ccccc2F)cn1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1	ZINC000014974492	527367737	/nfs/dbraw/zinc/36/77/37/527367737.db2.gz	UKBOGCFKKUZEEJ-UHFFFAOYSA-N	1	2	465.485	2.348	10	0		JEAELO
Cn1c2ccccc2nc(N2CCC(C(=O)NCC[NH+]3CCN(c4ccccc4F)CC3)CC2)c1=O	ZINC000064873870	569641177	/nfs/dbraw/zinc/64/11/77/569641177.db2.gz	GVUPXKJHKHITPE-UHFFFAOYSA-N	1	2	492.599	2.227	10	0		JEAELO
CCCC[N@H+](CCCNC(=O)C1CCN(S(=O)(=O)N2CCOCC2)CC1)c1ccccc1	ZINC000004056881	194372815	/nfs/dbraw/zinc/37/28/15/194372815.db2.gz	BNIUPHKLLWSGIS-UHFFFAOYSA-N	1	2	466.648	2.088	10	0		JEAELO
CCCC[N@@H+](CCCNC(=O)C1CCN(S(=O)(=O)N2CCOCC2)CC1)c1ccccc1	ZINC000004056881	194372818	/nfs/dbraw/zinc/37/28/18/194372818.db2.gz	BNIUPHKLLWSGIS-UHFFFAOYSA-N	1	2	466.648	2.088	10	0		JEAELO
c1ccc(N2CCN(c3ccc4nnc(CCc5nc(-c6ccncc6)no5)n4n3)CC2)[nH+]c1	ZINC000033279903	526480766	/nfs/dbraw/zinc/48/07/66/526480766.db2.gz	RAHDRVOOXNLUGB-UHFFFAOYSA-N	1	2	454.498	2.076	10	0		JEAELO
COc1cc2c(cc1OC)[C@@H](C(=O)NCC[NH+]1CCOCC1)[C@@H](c1cccs1)N(C)C2=O	ZINC000020114168	555651659	/nfs/dbraw/zinc/65/16/59/555651659.db2.gz	COXRWHUPANNWGH-NHCUHLMSSA-N	1	2	459.568	2.124	10	0		JEAELO
CCOC(=O)[C@@H](c1ccc(Cl)cc1)N1CC[NH+](CC(=O)N(CCC(N)=O)c2ccccc2)CC1	ZINC000022931776	555984805	/nfs/dbraw/zinc/98/48/05/555984805.db2.gz	GCGDOKUPGFEAMQ-XMMPIXPASA-N	1	2	487.000	2.470	10	0		JEAELO
C[N@@H+]1CCc2c(sc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Cl)s3)c2C(N)=O)C1	ZINC000010187140	562957159	/nfs/dbraw/zinc/95/71/59/562957159.db2.gz	MNUDOWXEJTXZPR-NSHDSACASA-N	1	2	489.044	2.342	10	0		JEAELO
C[N@H+]1CCc2c(sc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Cl)s3)c2C(N)=O)C1	ZINC000010187140	562957161	/nfs/dbraw/zinc/95/71/61/562957161.db2.gz	MNUDOWXEJTXZPR-NSHDSACASA-N	1	2	489.044	2.342	10	0		JEAELO
O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(c2cccc[nH+]2)CC1)NC1N=NC(=S)S1	ZINC000013796990	562993344	/nfs/dbraw/zinc/99/33/44/562993344.db2.gz	BTSWLXDOHMNQBM-INIZCTEOSA-N	1	2	469.596	2.303	10	0		JEAELO
COCC[NH+]1CCN(C(=O)c2nnc(N3CCN(c4cccc(OC)c4)CC3)c3ccccc32)CC1	ZINC000034839675	569666915	/nfs/dbraw/zinc/66/69/15/569666915.db2.gz	YYSZKTKQBUQBMC-UHFFFAOYSA-N	1	2	490.608	2.369	10	0		JEAELO