smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc([C@H](CN(C)C)NCc2ccc3c(c2)CCO3)cc1	ZINC000330031986	201363817	/nfs/dbraw/zinc/36/38/17/201363817.db2.gz	GWZYXRIRDNFKOD-IBGZPJMESA-N	0	3	326.440	3.023	40	10		EGCBHN
C[C@H](NC(=O)C1CCN(C)CC1)c1ccc(N2CCC[C@@H](C)C2)cc1	ZINC000216924305	241221838	/nfs/dbraw/zinc/22/18/38/241221838.db2.gz	NXGZOPXWNXWREE-SJORKVTESA-N	0	3	343.515	3.442	40	10		EGCBHN
C=Cn1cc(CN2CCCN(c3ccc(OC)cc3)CC2)c(C)n1	ZINC000013995648	453496751	/nfs/dbraw/zinc/49/67/51/453496751.db2.gz	XBFWSUXZFOMIGP-UHFFFAOYSA-N	0	3	326.444	3.013	40	10		EGCBHN
O=C1OC[C@@H]2CCN(Cc3ccccc3O)Cc3ccc(F)cc3N12	ZINC000225484675	456086826	/nfs/dbraw/zinc/08/68/26/456086826.db2.gz	CEQWNNJRIBUSBU-INIZCTEOSA-N	0	3	342.370	3.262	40	10	biogenic,in-vitro	EGCBHN
C[C@@H]1CCCN(c2ccc(CNC(=O)CC3CCN(C)CC3)cc2)C1	ZINC000216904917	241219732	/nfs/dbraw/zinc/21/97/32/241219732.db2.gz	WWGNPOMHIWAMFI-QGZVFWFLSA-N	0	3	343.515	3.271	40	10		EGCBHN
Cc1ccc([O-])c(C[NH2+][C@@H]2CCC(=O)N[C@H]2c2cc(F)cc(F)c2)c1	ZINC000036740096	202330603	/nfs/dbraw/zinc/33/06/03/202330603.db2.gz	RDTYWFJYEXGSMO-APWZRJJASA-N	0	3	346.377	3.088	40	10		EGCBHN
CC[C@@H]([NH2+]CC1(N2CCCCC2)CCOCC1)c1ccccc1[O-]	ZINC000156535501	201398741	/nfs/dbraw/zinc/39/87/41/201398741.db2.gz	YUDOOVWQVXAVKM-GOSISDBHSA-N	0	3	332.488	3.468	40	10		EGCBHN
C[C@H](NC(=O)C1CCN(C)CC1)c1ccc(N2CCC[C@H](C)C2)cc1	ZINC000260559676	455899613	/nfs/dbraw/zinc/89/96/13/455899613.db2.gz	NXGZOPXWNXWREE-IRXDYDNUSA-N	0	3	343.515	3.442	40	10		EGCBHN
COc1ccc([C@@H](CN(C)C)NCc2ccc3c(c2)CCO3)cc1	ZINC000330031993	258003066	/nfs/dbraw/zinc/00/30/66/258003066.db2.gz	GWZYXRIRDNFKOD-LJQANCHMSA-N	0	3	326.440	3.023	40	10		EGCBHN
CN(C)c1ccc([C@H](c2cc3c(cc2[O-])OCO3)[NH+]2CCCC2)cc1	ZINC000000045039	209387607	/nfs/dbraw/zinc/38/76/07/209387607.db2.gz	JKZKDGNTBFQFRY-HXUWFJFHSA-N	0	3	340.423	3.372	40	10		EGCBHN
CN(C)c1ccc(CN2CCC3(CN(c4ccccc4)C3=O)CC2)cc1	ZINC000096202923	273821472	/nfs/dbraw/zinc/82/14/72/273821472.db2.gz	SSEBQOXRBWWTMB-UHFFFAOYSA-N	0	3	349.478	3.382	40	10		EGCBHN
CC[C@H]([NH2+][C@H](C)Cn1ncc2ccccc2c1=O)c1ccccc1[O-]	ZINC000156977690	455159902	/nfs/dbraw/zinc/15/99/02/455159902.db2.gz	SLJVFECNRJEJAN-KDOFPFPSSA-N	0	3	337.423	3.232	40	10		EGCBHN
CC[C@@H]([NH2+][C@H](C)Cn1ncc2ccccc2c1=O)c1ccccc1[O-]	ZINC000156977852	455159736	/nfs/dbraw/zinc/15/97/36/455159736.db2.gz	SLJVFECNRJEJAN-RDTXWAMCSA-N	0	3	337.423	3.232	40	10		EGCBHN
CC[C@H]([NH2+]C1CCN([C@@H]2CCCC[C@H]2O)CC1)c1ccccc1[O-]	ZINC000248572233	455721183	/nfs/dbraw/zinc/72/11/83/455721183.db2.gz	ROCXAIJDYGTRRQ-NLWGTHIKSA-N	0	3	332.488	3.201	40	10		EGCBHN
COc1ccc2nc3cc(Cl)ccc3c(NCCOCCO)c2c1	ZINC000005374329	452864890	/nfs/dbraw/zinc/86/48/90/452864890.db2.gz	PWCFEJNYNHLMPH-UHFFFAOYSA-N	0	3	346.814	3.471	40	10		EGCBHN
Cc1cc(O)c(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1C	ZINC000016081792	453593659	/nfs/dbraw/zinc/59/36/59/453593659.db2.gz	FPJHIGHRZKVUJF-UHFFFAOYSA-N	0	3	341.411	3.239	40	10		EGCBHN
COCc1cc(C[C@@H]2C[C@H]([NH2+]Cc3ccccc3[O-])C2(C)C)no1	ZINC000067889885	215242844	/nfs/dbraw/zinc/24/28/44/215242844.db2.gz	MDWMKJDAHSQXTO-KDOFPFPSSA-N	0	3	330.428	3.274	40	10	biogenic,in-vitro	EGCBHN
Cc1cccc(CN2CCN(Cc3cccc(C)c3O)CC2)c1O	ZINC000019313348	212014577	/nfs/dbraw/zinc/01/45/77/212014577.db2.gz	OZEKCGOUMKDWNS-UHFFFAOYSA-N	0	3	326.440	3.032	40	10		EGCBHN
CC[N@@H+]1CCC[C@H]1CN(Cc1ccccn1)Cc1ccccc1[O-]	ZINC000019527142	285283712	/nfs/dbraw/zinc/28/37/12/285283712.db2.gz	RUZCSTNJDIPAJZ-IBGZPJMESA-N	0	3	325.456	3.274	40	10		EGCBHN
CC[N@H+]1CCC[C@H]1CN(Cc1ccccn1)Cc1ccccc1[O-]	ZINC000019527142	285283714	/nfs/dbraw/zinc/28/37/14/285283714.db2.gz	RUZCSTNJDIPAJZ-IBGZPJMESA-N	0	3	325.456	3.274	40	10		EGCBHN
C[C@@H](NC(=O)C1CCN(C)CC1)c1ccc(N2CCC[C@H](C)C2)cc1	ZINC000260559673	455899446	/nfs/dbraw/zinc/89/94/46/455899446.db2.gz	NXGZOPXWNXWREE-DLBZAZTESA-N	0	3	343.515	3.442	40	10		EGCBHN
CN(C)[C@@H]1C[N@H+](Cc2ccccc2[O-])C[C@H]1c1cn(C)c2ccccc12	ZINC000072395131	216193237	/nfs/dbraw/zinc/19/32/37/216193237.db2.gz	ZCESEIFCDJDLFP-PZJWPPBQSA-N	0	3	349.478	3.414	40	10		EGCBHN
CN(C)[C@@H]1C[N@@H+](Cc2ccccc2[O-])C[C@H]1c1cn(C)c2ccccc12	ZINC000072395131	216193241	/nfs/dbraw/zinc/19/32/41/216193241.db2.gz	ZCESEIFCDJDLFP-PZJWPPBQSA-N	0	3	349.478	3.414	40	10		EGCBHN
N#[N+]c1c(-c2ccccc2)[n-]c(-c2nccc3ccccc32)c1[N+](=O)[O-]	ZINC000004824811	210288821	/nfs/dbraw/zinc/28/88/21/210288821.db2.gz	LGSOKLCHIQEHDK-UHFFFAOYSA-N	0	3	341.330	3.354	40	10		EGCBHN
CC[C@H]([NH2+]C1CCN([C@H]2CCCC[C@H]2O)CC1)c1ccccc1[O-]	ZINC000248572231	455721328	/nfs/dbraw/zinc/72/13/28/455721328.db2.gz	ROCXAIJDYGTRRQ-CMKODMSKSA-N	0	3	332.488	3.201	40	10		EGCBHN
CC[C@H]([NH2+][C@@H](C)Cn1ncc2ccccc2c1=O)c1ccccc1[O-]	ZINC000156977393	455159649	/nfs/dbraw/zinc/15/96/49/455159649.db2.gz	SLJVFECNRJEJAN-KSSFIOAISA-N	0	3	337.423	3.232	40	10		EGCBHN
CC[C@@H]([NH2+]C1CCN([C@H]2CCCC[C@@H]2O)CC1)c1ccccc1[O-]	ZINC000156764351	455149314	/nfs/dbraw/zinc/14/93/14/455149314.db2.gz	ROCXAIJDYGTRRQ-HBFSDRIKSA-N	0	3	332.488	3.201	40	10		EGCBHN
COc1ccc([C@H](c2cc3c(cc2[O-])OCO3)[NH+]2CCCC2)cc1	ZINC000001587300	452669874	/nfs/dbraw/zinc/66/98/74/452669874.db2.gz	TUODYFDDFYVYBP-LJQANCHMSA-N	0	3	327.380	3.315	40	10		EGCBHN
CC[C@H]([NH2+]C1CCN([C@H]2CCCC[C@@H]2O)CC1)c1ccccc1[O-]	ZINC000156764215	455149014	/nfs/dbraw/zinc/14/90/14/455149014.db2.gz	ROCXAIJDYGTRRQ-BJLQDIEVSA-N	0	3	332.488	3.201	40	10		EGCBHN
Fc1ccc(CN2CCCN(c3ccc4c(c3)OCCO4)CC2)cc1	ZINC000004935460	452825278	/nfs/dbraw/zinc/82/52/78/452825278.db2.gz	IIESTFHOHPSDIQ-UHFFFAOYSA-N	0	3	342.414	3.309	40	10		EGCBHN
CCOc1cccc(CNCc2cccc(N3CCOC3=O)c2)c1O	ZINC000066974094	215099657	/nfs/dbraw/zinc/09/96/57/215099657.db2.gz	AWDUKYNANBKLFK-UHFFFAOYSA-N	0	3	342.395	3.037	40	10		EGCBHN
CC(C)(C)c1cc(C[NH+](CCO)CCO)c([O-])c(-c2ccccc2)c1	ZINC000001718280	452674203	/nfs/dbraw/zinc/67/42/03/452674203.db2.gz	BPJRSJRXANCQRV-UHFFFAOYSA-N	0	3	343.467	3.143	40	10		EGCBHN
COc1cc2c(cc1OC)[C@H](C)N(CCc1ccc(N)cc1)CC2	ZINC000001854204	452679469	/nfs/dbraw/zinc/67/94/69/452679469.db2.gz	KUYSNZZXTMKUTK-AWEZNQCLSA-N	0	3	326.440	3.448	40	10	in-man	EGCBHN
CC[C@H]([NH2+]C1CCN([C@@H]2CCCC[C@@H]2O)CC1)c1ccccc1[O-]	ZINC000156763928	455149369	/nfs/dbraw/zinc/14/93/69/455149369.db2.gz	ROCXAIJDYGTRRQ-NSHGMRRFSA-N	0	3	332.488	3.201	40	10		EGCBHN
CC[C@@H]([NH2+][C@@H](C)c1ccc(S(=O)(=O)NC)cc1)c1ccccc1[O-]	ZINC000155288476	201397806	/nfs/dbraw/zinc/39/78/06/201397806.db2.gz	DUDZDUSZQLGDDO-SUMWQHHRSA-N	0	3	348.468	3.102	40	10		EGCBHN
CC[C@@H]([NH2+][C@H](C)c1ccc(S(=O)(=O)NC)cc1)c1ccccc1[O-]	ZINC000155288678	201398101	/nfs/dbraw/zinc/39/81/01/201398101.db2.gz	DUDZDUSZQLGDDO-CXAGYDPISA-N	0	3	348.468	3.102	40	10		EGCBHN
C[C@H](NC(=O)C1CCN(C)CC1)c1ccc(N2CCC(C)CC2)cc1	ZINC000216924174	241222943	/nfs/dbraw/zinc/22/29/43/241222943.db2.gz	BBAPFVKJVSSGNP-KRWDZBQOSA-N	0	3	343.515	3.442	40	10		EGCBHN
CCN1CCN([C@H](c2ccccn2)c2ccc3cccnc3c2O)CC1	ZINC000020192747	212110244	/nfs/dbraw/zinc/11/02/44/212110244.db2.gz	KLDOSYORDWQGFL-FQEVSTJZSA-N	0	3	348.450	3.062	40	10		EGCBHN
C[C@@H](NC(=O)C1CCN(C)CC1)c1ccc(N2CCC(C)CC2)cc1	ZINC000216924152	241221804	/nfs/dbraw/zinc/22/18/04/241221804.db2.gz	BBAPFVKJVSSGNP-QGZVFWFLSA-N	0	3	343.515	3.442	40	10		EGCBHN
C[NH+](C)CCCN(Cc1ccccn1)Cc1cc(Cl)ccc1[O-]	ZINC000013990750	453495576	/nfs/dbraw/zinc/49/55/76/453495576.db2.gz	FJGQDLZMRBASGU-UHFFFAOYSA-N	0	3	333.863	3.395	40	10		EGCBHN
CCN1CCN([C@@H](c2cccnc2)c2ccc3cccnc3c2O)CC1	ZINC000021486627	212226552	/nfs/dbraw/zinc/22/65/52/212226552.db2.gz	HLJDMPCGMWBFHQ-FQEVSTJZSA-N	0	3	348.450	3.062	40	10		EGCBHN
CCN1CCN([C@@H](c2ccccn2)c2ccc3cccnc3c2O)CC1	ZINC000020192745	212110141	/nfs/dbraw/zinc/11/01/41/212110141.db2.gz	KLDOSYORDWQGFL-HXUWFJFHSA-N	0	3	348.450	3.062	40	10		EGCBHN
CN(C)c1ccc([C@@H](c2cc3c(cc2[O-])OCO3)[NH+]2CCCC2)cc1	ZINC000000045038	209388620	/nfs/dbraw/zinc/38/86/20/209388620.db2.gz	JKZKDGNTBFQFRY-FQEVSTJZSA-N	0	3	340.423	3.372	40	10		EGCBHN
CCCCOCc1cc(C[NH+]2CCN(C)CC2)c([O-])c2ncccc12	ZINC000019364705	212021001	/nfs/dbraw/zinc/02/10/01/212021001.db2.gz	SOALJBSEAGNYKO-UHFFFAOYSA-N	0	3	343.471	3.005	40	10		EGCBHN
CC(=O)Oc1cccc2c(C([O-])=C[N+]#N)cc(-c3ccccc3)nc12	ZINC000005014790	210361560	/nfs/dbraw/zinc/36/15/60/210361560.db2.gz	DJYYBYAPZYVREF-UHFFFAOYSA-N	0	3	331.331	3.310	40	10		EGCBHN
COc1ccc([C@@H](c2cc3c(cc2[O-])OCO3)[NH+]2CCCC2)cc1	ZINC000006411367	452943828	/nfs/dbraw/zinc/94/38/28/452943828.db2.gz	TUODYFDDFYVYBP-IBGZPJMESA-N	0	3	327.380	3.315	40	10		EGCBHN
CC[C@H]([NH2+]CC1(N2CCCCC2)CCOCC1)c1ccccc1[O-]	ZINC000156535377	455129694	/nfs/dbraw/zinc/12/96/94/455129694.db2.gz	YUDOOVWQVXAVKM-SFHVURJKSA-N	0	3	332.488	3.468	40	10		EGCBHN
CN1CCC(CC(=O)NCc2ccc(N3CCCCC3)cc2)CC1	ZINC000216899686	241219978	/nfs/dbraw/zinc/21/99/78/241219978.db2.gz	HRPAUDITYQHZQF-UHFFFAOYSA-N	0	3	329.488	3.025	40	10		EGCBHN
C[C@H]1CCCN(c2ccc(CNC(=O)CC3CCN(C)CC3)cc2)C1	ZINC000216904951	241220102	/nfs/dbraw/zinc/22/01/02/241220102.db2.gz	WWGNPOMHIWAMFI-KRWDZBQOSA-N	0	3	343.515	3.271	40	10		EGCBHN
C[C@@H](NC(=O)C1CCN(C)CC1)c1ccc(N2CCCCC2)cc1	ZINC000216924234	241223307	/nfs/dbraw/zinc/22/33/07/241223307.db2.gz	CVLMQUMKCAXTFI-MRXNPFEDSA-N	0	3	329.488	3.196	40	10		EGCBHN
Cc1ccc(O)c(CN2CCN(Cc3cc(C)ccc3O)CC2)c1	ZINC000019365153	212020753	/nfs/dbraw/zinc/02/07/53/212020753.db2.gz	BFAIODMVERHPLO-UHFFFAOYSA-N	0	3	326.440	3.032	40	10		EGCBHN
CC[C@H]([NH2+][C@@H](C)c1ccc(S(=O)(=O)NC)cc1)c1ccccc1[O-]	ZINC000155288372	529652459	/nfs/dbraw/zinc/65/24/59/529652459.db2.gz	DUDZDUSZQLGDDO-GUYCJALGSA-N	0	3	348.468	3.102	40	10		EGCBHN
C=Cn1ncc(CN2CCCN(c3ccc(OC)cc3)CC2)c1C	ZINC000019554373	212040596	/nfs/dbraw/zinc/04/05/96/212040596.db2.gz	LDEUWJAMZCOYID-UHFFFAOYSA-N	0	3	326.444	3.013	40	10		EGCBHN
CC[C@H]([NH2+][C@H](C)c1ccc(S(=O)(=O)NC)cc1)c1ccccc1[O-]	ZINC000155288575	529666999	/nfs/dbraw/zinc/66/69/99/529666999.db2.gz	DUDZDUSZQLGDDO-DYVFJYSZSA-N	0	3	348.468	3.102	40	10		EGCBHN
[O-]c1ccccc1C[NH2+]C1CCN(Cc2ccc(F)c(F)c2)CC1	ZINC000078394127	217046638	/nfs/dbraw/zinc/04/66/38/217046638.db2.gz	NPTZIJODGGMPNC-UHFFFAOYSA-N	0	3	332.394	3.425	40	10		EGCBHN
Cc1cc([O-])c(C[NH+]2CCC(CC(=O)N3CCCC3)CC2)cc1C	ZINC000059579268	454260867	/nfs/dbraw/zinc/26/08/67/454260867.db2.gz	MHVYDIYDKYLDGF-UHFFFAOYSA-N	0	3	330.472	3.234	40	10		EGCBHN
C[C@H](NC(=O)C1CCN(C)CC1)c1ccc(N2CCCCC2)cc1	ZINC000216924252	241223008	/nfs/dbraw/zinc/22/30/08/241223008.db2.gz	CVLMQUMKCAXTFI-INIZCTEOSA-N	0	3	329.488	3.196	40	10		EGCBHN
CN(C)CCNC(=O)c1cccc2nc3c(ccc4ccccc43)nc21	ZINC000005808506	452903264	/nfs/dbraw/zinc/90/32/64/452903264.db2.gz	TYTLWVIJHWWGIZ-UHFFFAOYSA-N	0	3	344.418	3.228	40	10		EGCBHN
CC[C@@H]([NH2+]C1CCN([C@@H]2CCCC[C@@H]2O)CC1)c1ccccc1[O-]	ZINC000156764079	455149018	/nfs/dbraw/zinc/14/90/18/455149018.db2.gz	ROCXAIJDYGTRRQ-GGPKGHCWSA-N	0	3	332.488	3.201	40	10		EGCBHN
C[C@@H](NC(=O)C1CCN(C)CC1)c1ccc(N2CCC[C@@H](C)C2)cc1	ZINC000216924280	241221822	/nfs/dbraw/zinc/22/18/22/241221822.db2.gz	NXGZOPXWNXWREE-IAGOWNOFSA-N	0	3	343.515	3.442	40	10		EGCBHN
COc1cc2c(cc1OC)[C@@H](C)N(CCc1ccc(N)cc1)CC2	ZINC000000000829	452491653	/nfs/dbraw/zinc/49/16/53/452491653.db2.gz	KUYSNZZXTMKUTK-CQSZACIVSA-N	0	3	326.440	3.448	40	10	in-man	EGCBHN
CC[N@@H+]1CCC[C@@H]1CN(Cc1ccccn1)Cc1ccccc1[O-]	ZINC000019527141	212037998	/nfs/dbraw/zinc/03/79/98/212037998.db2.gz	RUZCSTNJDIPAJZ-LJQANCHMSA-N	0	3	325.456	3.274	40	10		EGCBHN
CC[N@H+]1CCC[C@@H]1CN(Cc1ccccn1)Cc1ccccc1[O-]	ZINC000019527141	212037999	/nfs/dbraw/zinc/03/79/99/212037999.db2.gz	RUZCSTNJDIPAJZ-LJQANCHMSA-N	0	3	325.456	3.274	40	10		EGCBHN
CN(CCOc1ccc(Cl)cc1)Cc1cc2c(cc1O)OCO2	ZINC000007981734	453144603	/nfs/dbraw/zinc/14/46/03/453144603.db2.gz	UNLNIVSFJXJYKX-UHFFFAOYSA-N	0	3	335.787	3.285	40	10		EGCBHN
CC[C@@H]([NH2+][C@@H](C)Cn1ncc2ccccc2c1=O)c1ccccc1[O-]	ZINC000156977549	455159618	/nfs/dbraw/zinc/15/96/18/455159618.db2.gz	SLJVFECNRJEJAN-KBXCAEBGSA-N	0	3	337.423	3.232	40	10		EGCBHN
CCN1CCN([C@H](c2cccnc2)c2ccc3cccnc3c2O)CC1	ZINC000021486629	212225751	/nfs/dbraw/zinc/22/57/51/212225751.db2.gz	HLJDMPCGMWBFHQ-HXUWFJFHSA-N	0	3	348.450	3.062	40	10		EGCBHN