smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C#CCOc1ccc(Br)cc1C[NH2+]C[C@@H](C)N1CCN(CC)CC1	ZINC000067671515	654942666	/nfs/dbraw/zinc/94/26/66/654942666.db2.gz	CETVPPWKUIWBNU-MRXNPFEDSA-N	1	3	394.357	2.577	20	30		GFEDHO
C#CCOc1ccc(Br)cc1C[NH2+]C[C@H](C)N1CCN(CC)CC1	ZINC000067671514	654942784	/nfs/dbraw/zinc/94/27/84/654942784.db2.gz	CETVPPWKUIWBNU-INIZCTEOSA-N	1	3	394.357	2.577	20	30		GFEDHO
C[C@H](CNC(=[NH2+])N[C@@H](C)c1ccc(Cl)cc1Cl)CN1CCN(C)CC1	ZINC000303886696	655378383	/nfs/dbraw/zinc/37/83/83/655378383.db2.gz	NXDLHYNTTLLLOV-KGLIPLIRSA-N	1	3	386.371	2.842	20	30		GFEDHO
C[C@@H](C[N@H+](C)CCCN(C)C)NC(=O)Nc1ccc(C#N)c(Br)c1	ZINC000596904806	677674335	/nfs/dbraw/zinc/67/43/35/677674335.db2.gz	PQSFNERGIMMQFA-ZDUSSCGKSA-N	1	3	396.333	2.714	20	30		GFEDHO
C[C@@H](C[N@@H+](C)CCCN(C)C)NC(=O)Nc1ccc(C#N)c(Br)c1	ZINC000596904806	677674336	/nfs/dbraw/zinc/67/43/36/677674336.db2.gz	PQSFNERGIMMQFA-ZDUSSCGKSA-N	1	3	396.333	2.714	20	30		GFEDHO
CCN1CCC[C@@H]1CNC(=[NH2+])NCc1cc2cc(Br)ccc2[nH]1	ZINC000184822212	655359721	/nfs/dbraw/zinc/35/97/21/655359721.db2.gz	RLRKLFBBVZVKPS-OAHLLOKOSA-N	1	3	378.318	2.819	20	30		GFEDHO
CCN1CCC[C@H]1CNC(=[NH2+])NCCCc1ccc(Br)cc1OC	ZINC000305841231	655378725	/nfs/dbraw/zinc/37/87/25/655378725.db2.gz	ZGHJVIZXPZGAKM-INIZCTEOSA-N	1	3	397.361	2.779	20	30		GFEDHO
CCN1CCC[C@H]1CNC(=[NH2+])NCCCc1ccc(Br)cc1F	ZINC000304754897	655378501	/nfs/dbraw/zinc/37/85/01/655378501.db2.gz	MHGFFWJZKRMXNA-HNNXBMFYSA-N	1	3	385.325	2.909	20	30		GFEDHO
CCN1CCC[C@H]1CNC(=[NH2+])NC[C@H](C)Oc1ccccc1Br	ZINC000304684108	655378528	/nfs/dbraw/zinc/37/85/28/655378528.db2.gz	FSXYBEMHFVQTCP-KBPBESRZSA-N	1	3	383.334	2.605	20	30		GFEDHO
CCN1CCC[C@H]1CNC(=[NH2+])NCc1cc2cc(Br)ccc2[nH]1	ZINC000184822237	655359701	/nfs/dbraw/zinc/35/97/01/655359701.db2.gz	RLRKLFBBVZVKPS-HNNXBMFYSA-N	1	3	378.318	2.819	20	30		GFEDHO
C=CCOc1c(Br)cc(C[NH2+]CC2(O)CCN(C)CC2)cc1OC	ZINC000265857626	655492106	/nfs/dbraw/zinc/49/21/06/655492106.db2.gz	JKMGEKDTBRIYLD-UHFFFAOYSA-N	1	3	399.329	2.569	20	30		GFEDHO
C#CCOc1ccc(Br)cc1CNCCN1CCC([NH+](C)C)CC1	ZINC000749118700	655800814	/nfs/dbraw/zinc/80/08/14/655800814.db2.gz	QLWVQWQVPVDBIA-UHFFFAOYSA-N	1	3	394.357	2.577	20	30		GFEDHO
C#CCOc1ccc(Br)cc1CNCC1(O)CC[NH+](C(C)C)CC1	ZINC000760701563	655989987	/nfs/dbraw/zinc/98/99/87/655989987.db2.gz	CDPLHKNHAGSYRF-UHFFFAOYSA-N	1	3	395.341	2.786	20	30		GFEDHO
C[C@@H](CNC(=[NH2+])N[C@@H](C)c1ccc(Cl)cc1Cl)CN1CCN(C)CC1	ZINC000303886694	655378397	/nfs/dbraw/zinc/37/83/97/655378397.db2.gz	NXDLHYNTTLLLOV-KBPBESRZSA-N	1	3	386.371	2.842	20	30		GFEDHO
C=CCOc1ccc(CNC[C@H](N2CC[NH2+]CC2)C(F)(F)F)cc1Cl	ZINC000414966736	563755508	/nfs/dbraw/zinc/75/55/08/563755508.db2.gz	DTOLLCYOTRCKQK-INIZCTEOSA-N	1	3	377.838	2.831	20	30		GFEDHO
C=C(Cl)C[C@@H]([NH3+])C(=O)NC1CCN(CCOc2ccc(Cl)cc2)CC1	ZINC000876770037	662866122	/nfs/dbraw/zinc/86/61/22/662866122.db2.gz	GXXRXZQZDHLOOJ-QGZVFWFLSA-N	1	3	386.323	2.769	20	30		GFEDHO
C=CCOc1ccc(CNC[C@@H](N2CC[NH2+]CC2)C(F)(F)F)cc1Cl	ZINC000414966737	563755186	/nfs/dbraw/zinc/75/51/86/563755186.db2.gz	DTOLLCYOTRCKQK-MRXNPFEDSA-N	1	3	377.838	2.831	20	30		GFEDHO
C[C@H](CNC(=[NH2+])N[C@H](C)c1ccc(Cl)cc1Cl)CN1CCN(C)CC1	ZINC000303886700	655378402	/nfs/dbraw/zinc/37/84/02/655378402.db2.gz	NXDLHYNTTLLLOV-ZIAGYGMSSA-N	1	3	386.371	2.842	20	30		GFEDHO
CCN1CCC[C@@H]1CNC(=[NH2+])NCCCc1ccc(Br)cc1OC	ZINC000305841232	655378739	/nfs/dbraw/zinc/37/87/39/655378739.db2.gz	ZGHJVIZXPZGAKM-MRXNPFEDSA-N	1	3	397.361	2.779	20	30		GFEDHO
CCN1CCC[C@@H]1CNC(=[NH2+])NCc1cc(F)c(F)cc1Br	ZINC000262633244	655446559	/nfs/dbraw/zinc/44/65/59/655446559.db2.gz	GDSIBKMIVJPXGK-LLVKDONJSA-N	1	3	375.261	2.616	20	30		GFEDHO
C=C(Cl)C[C@H]([NH3+])C(=O)NC1CCN(CCOc2ccc(Cl)cc2)CC1	ZINC000876770036	662866176	/nfs/dbraw/zinc/86/61/76/662866176.db2.gz	GXXRXZQZDHLOOJ-KRWDZBQOSA-N	1	3	386.323	2.769	20	30		GFEDHO
CCN1CCC[C@@H]1CNC(=[NH2+])NC[C@@H](C)Oc1ccccc1Br	ZINC000304684117	655378606	/nfs/dbraw/zinc/37/86/06/655378606.db2.gz	FSXYBEMHFVQTCP-ZIAGYGMSSA-N	1	3	383.334	2.605	20	30		GFEDHO
C[NH+]1CCC(N2CCC(Nc3ncc(Br)cc3C#N)CC2)CC1	ZINC000295602613	563255772	/nfs/dbraw/zinc/25/57/72/563255772.db2.gz	UNOJWNHABPBDMU-UHFFFAOYSA-N	1	3	378.318	2.686	20	30		GFEDHO
CCN1CCC[C@@H]1CNC(=[NH2+])NC[C@H](C)Oc1ccccc1Br	ZINC000304684113	655378588	/nfs/dbraw/zinc/37/85/88/655378588.db2.gz	FSXYBEMHFVQTCP-UONOGXRCSA-N	1	3	383.334	2.605	20	30		GFEDHO
CCN1CCC[C@@H]1CNC(=[NH2+])NCC1(c2cccc(Br)c2)CC1	ZINC000304762952	655378706	/nfs/dbraw/zinc/37/87/06/655378706.db2.gz	WGKBRDVTJLFABL-MRXNPFEDSA-N	1	3	379.346	2.869	20	30		GFEDHO
CCN1CCC[C@@H]1CNC(=[NH2+])NCCCc1ccc(Br)cc1F	ZINC000304754898	655378611	/nfs/dbraw/zinc/37/86/11/655378611.db2.gz	MHGFFWJZKRMXNA-OAHLLOKOSA-N	1	3	385.325	2.909	20	30		GFEDHO
C[C@@H](NC(=[NH2+])NC[C@H](C)CN1CCN(C)CC1)c1ccc(Cl)cc1Cl	ZINC000303886698	655378357	/nfs/dbraw/zinc/37/83/57/655378357.db2.gz	NXDLHYNTTLLLOV-UONOGXRCSA-N	1	3	386.371	2.842	20	30		GFEDHO
C#CCOc1ccc(Br)cc1C[NH2+]CCCN1CCN(CC)CC1	ZINC000236879370	655425110	/nfs/dbraw/zinc/42/51/10/655425110.db2.gz	UQHXODAWIUYWBB-UHFFFAOYSA-N	1	3	394.357	2.578	20	30		GFEDHO
CCN1CCC[C@@H]1CNC(=[NH2+])NCC1(c2ccccc2Br)CC1	ZINC000304743894	655378564	/nfs/dbraw/zinc/37/85/64/655378564.db2.gz	DLJIFFMXKCCSTH-CQSZACIVSA-N	1	3	379.346	2.869	20	30		GFEDHO
CCN1CCC[C@H]1CNC(=[NH2+])NCc1cc(F)c(F)cc1Br	ZINC000262633245	655446537	/nfs/dbraw/zinc/44/65/37/655446537.db2.gz	GDSIBKMIVJPXGK-NSHDSACASA-N	1	3	375.261	2.616	20	30		GFEDHO
C[NH+]1CCC(N2CCC(Nc3ncc(C#N)cc3Br)CC2)CC1	ZINC000881871723	663007323	/nfs/dbraw/zinc/00/73/23/663007323.db2.gz	PSBFLKPPEPEYMH-UHFFFAOYSA-N	1	3	378.318	2.686	20	30		GFEDHO
CCN1CCC[C@H]1CNC(=[NH2+])NC[C@@H](C)Oc1ccccc1Br	ZINC000304684110	655378620	/nfs/dbraw/zinc/37/86/20/655378620.db2.gz	FSXYBEMHFVQTCP-KGLIPLIRSA-N	1	3	383.334	2.605	20	30		GFEDHO
C[NH+]1CCC(N2CCC(Nc3cc(C#N)c(Br)cn3)CC2)CC1	ZINC000603285101	565894489	/nfs/dbraw/zinc/89/44/89/565894489.db2.gz	PYEUPLWMTLUSJJ-UHFFFAOYSA-N	1	3	378.318	2.686	20	30		GFEDHO
CCN1CCC[C@H]1CNC(=[NH2+])NCC1(c2ccccc2Br)CC1	ZINC000304743892	655378603	/nfs/dbraw/zinc/37/86/03/655378603.db2.gz	DLJIFFMXKCCSTH-AWEZNQCLSA-N	1	3	379.346	2.869	20	30		GFEDHO
CCN1CCC[C@H]1CNC(=[NH2+])NCC1(c2cccc(Br)c2)CC1	ZINC000304762951	655378732	/nfs/dbraw/zinc/37/87/32/655378732.db2.gz	WGKBRDVTJLFABL-INIZCTEOSA-N	1	3	379.346	2.869	20	30		GFEDHO