smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cn1nc(C(=O)NCC[NH+]2CCCCC2)c2c1CC[C@H]([NH2+]Cc1ccc(Cl)cc1)C2	ZINC000014533620	527545124	/nfs/dbraw/zinc/54/51/24/527545124.db2.gz	HGKMMEUFWATMRW-IBGZPJMESA-N	2	0	429.996	2.936	10	0		IFAERP
COc1ccc(C[NH2+]CCc2ccccc2C)cc1OC[C@@H](O)CN1CCC[N@H+](C)CC1	ZINC000020598823	524071128	/nfs/dbraw/zinc/07/11/28/524071128.db2.gz	XJBRJYVFDWSWMM-DEOSSOPVSA-N	2	0	441.616	2.713	10	0		IFAERP
Cc1ccc(C)c(C[N@@H+]2C[C@H](Sc3nccn3C)C[C@H]2C(=O)N2CCC[NH+](C)CC2)c1	ZINC000019148593	556707043	/nfs/dbraw/zinc/70/70/43/556707043.db2.gz	FXMCEVYEYCVBGA-YADHBBJMSA-N	2	0	441.645	2.936	10	0		IFAERP
C[C@H](C(=O)CNC(=O)[C@@H]([NH3+])CCCC[NH3+])c1ccc(Cl)cc1C(=O)c1ccccc1	ZINC000065734428	569296724	/nfs/dbraw/zinc/29/67/24/569296724.db2.gz	WQRZTXVDPVPVDN-YWZLYKJASA-N	2	0	429.948	2.816	10	0	in-vitro	IFAERP
COc1cc(C[NH2+]Cc2cccc3[nH]ccc32)ccc1OC[C@H](O)C[NH+]1CCC(O)CC1	ZINC000012433006	522467921	/nfs/dbraw/zinc/46/79/21/522467921.db2.gz	QOHSJNOHHPFWHQ-OAQYLSRUSA-N	2	0	439.556	2.663	10	0		IFAERP
CC[N@@H+]1CCCC[C@@H]1C(=O)N1CCC(Oc2cccc(C(=O)N(C)CC[NH+](C)C)c2)CC1	ZINC000020915991	521587636	/nfs/dbraw/zinc/58/76/36/521587636.db2.gz	ZLGAIWWKBCRPOU-HSZRJFAPSA-N	2	0	444.620	2.564	10	0		IFAERP
CC[N@@H+]1CCCC[C@H]1C(=O)N1CCC(Oc2cccc(C(=O)N(C)CC[NH+](C)C)c2)CC1	ZINC000020915998	521597158	/nfs/dbraw/zinc/59/71/58/521597158.db2.gz	ZLGAIWWKBCRPOU-QHCPKHFHSA-N	2	0	444.620	2.564	10	0		IFAERP
O[C@@H](C[NH2+]Cc1ccccc1)COc1cccc(OC[C@@H](O)C[NH2+]Cc2ccccc2)c1	ZINC000026897912	568924012	/nfs/dbraw/zinc/92/40/12/568924012.db2.gz	FLEHHXFKENQATP-ZEQRLZLVSA-N	2	0	436.552	2.746	10	0		IFAERP
C[C@@H](C(=O)CNC(=O)[C@@H]([NH3+])CCCC[NH3+])c1ccc(Cl)cc1C(=O)c1ccccc1	ZINC000065734430	569296808	/nfs/dbraw/zinc/29/68/08/569296808.db2.gz	WQRZTXVDPVPVDN-QRWLVFNGSA-N	2	0	429.948	2.816	10	0	in-vitro	IFAERP
COc1cc(C[NH2+]CCOc2cccnc2)ccc1OC[C@H](O)C[NH+]1CCCCCC1	ZINC000012308968	522452691	/nfs/dbraw/zinc/45/26/91/522452691.db2.gz	VGQLFCIRYJHIGD-OAQYLSRUSA-N	2	0	429.561	2.875	10	0		IFAERP
COc1ccc(C[NH2+]CCOc2nonc2C)cc1OC[C@H](O)C[NH+]1CCCCCCC1	ZINC000012593570	524070849	/nfs/dbraw/zinc/07/08/49/524070849.db2.gz	MUSMVCWJJBOZPP-HXUWFJFHSA-N	2	0	448.564	2.561	10	0		IFAERP
COc1cc(C2=[NH+]CCN2)ccc1OCCCCOc1ccc(C2=[NH+]CCN2)cc1OC	ZINC000001996110	562925487	/nfs/dbraw/zinc/92/54/87/562925487.db2.gz	DSPLSDBZEFMCOH-UHFFFAOYSA-N	2	0	438.528	2.641	10	0		IFAERP
COc1cc(C[NH2+]Cc2cccc3[nH]ccc32)ccc1OC[C@@H](O)C[NH+]1CCC(O)CC1	ZINC000012433004	522466270	/nfs/dbraw/zinc/46/62/70/522466270.db2.gz	QOHSJNOHHPFWHQ-NRFANRHFSA-N	2	0	439.556	2.663	10	0		IFAERP
CCc1ccc(C[N@H+](C)Cc2ccc(OC)c(OC[C@@H](O)CN3CC[NH+](C)CC3)c2)cc1	ZINC000020541831	523920324	/nfs/dbraw/zinc/92/03/24/523920324.db2.gz	HDPHOHHHZVXYSO-DEOSSOPVSA-N	2	0	441.616	2.877	10	0		IFAERP
COc1ccc(C[NH2+]CCOc2nonc2C)cc1OC[C@@H](O)C[NH+]1CCCCCCC1	ZINC000012593565	524070984	/nfs/dbraw/zinc/07/09/84/524070984.db2.gz	MUSMVCWJJBOZPP-FQEVSTJZSA-N	2	0	448.564	2.561	10	0		IFAERP
CC[N@@H+]1CCC[C@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[NH+](CC(C)C)C1	ZINC000014747376	556441781	/nfs/dbraw/zinc/44/17/81/556441781.db2.gz	DKTKIUJLTIDLHZ-JQVVWYNYSA-N	2	0	432.584	2.959	10	0		IFAERP
CC[N@@H+]1CCC[C@@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[NH+](CC(C)C)C1	ZINC000014747375	556442020	/nfs/dbraw/zinc/44/20/20/556442020.db2.gz	DKTKIUJLTIDLHZ-NNMXDRDESA-N	2	0	432.584	2.959	10	0		IFAERP
Cn1nc(C(=O)NCC[NH+]2CCCCC2)c2c1CC[C@@H]([NH2+]Cc1ccc(Cl)cc1)C2	ZINC000014533621	527544619	/nfs/dbraw/zinc/54/46/19/527544619.db2.gz	HGKMMEUFWATMRW-LJQANCHMSA-N	2	0	429.996	2.936	10	0		IFAERP
O[C@H](C[NH2+]Cc1ccccc1)COc1cccc(OC[C@H](O)C[NH2+]Cc2ccccc2)c1	ZINC000026897920	568923974	/nfs/dbraw/zinc/92/39/74/568923974.db2.gz	FLEHHXFKENQATP-DNQXCXABSA-N	2	0	436.552	2.746	10	0		IFAERP
COc1cc(C[NH2+]CCOc2cccnc2)ccc1OC[C@@H](O)C[NH+]1CCCCCC1	ZINC000012308967	522454366	/nfs/dbraw/zinc/45/43/66/522454366.db2.gz	VGQLFCIRYJHIGD-NRFANRHFSA-N	2	0	429.561	2.875	10	0		IFAERP
Cc1c(CC[NH+]2CCC(c3noc4cc(F)ccc43)CC2)c(=O)n2c([n+]1O)CCCC2	ZINC000077312921	569293514	/nfs/dbraw/zinc/29/35/14/569293514.db2.gz	KDVKWCIHWLGWLD-UHFFFAOYSA-N	2	0	426.492	2.829	10	0	in-vitro	IFAERP
CCc1ccc(C[N@H+](C)Cc2ccc(OC)c(OC[C@H](O)CN3CC[NH+](C)CC3)c2)cc1	ZINC000020541836	523919963	/nfs/dbraw/zinc/91/99/63/523919963.db2.gz	HDPHOHHHZVXYSO-XMMPIXPASA-N	2	0	441.616	2.877	10	0		IFAERP
CN1CCC([N@H+]2C[C@H]3C[C@H](Cn4c3ccc(NC(=O)NC3CCCCC3)c4=O)C2)CC1	ZINC000004260367	291343460	/nfs/dbraw/zinc/34/34/60/291343460.db2.gz	VEODJJUQRHPIGF-ZWKOTPCHSA-N	2	0	427.593	2.816	10	0		IFAERP
COc1cc(C[NH2+]CCc2nc3ccccc3[nH]2)ccc1OC[C@@H](O)C[N@H+](C)C(C)C	ZINC000012316813	522455670	/nfs/dbraw/zinc/45/56/70/522455670.db2.gz	ZSBOATLLYRDGCM-IBGZPJMESA-N	2	0	426.561	2.984	10	0		IFAERP
CCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NCCCCCCC[NH2+]CCCC[NH3+]	ZINC000027652394	563045255	/nfs/dbraw/zinc/04/52/55/563045255.db2.gz	YKCMCIWNASWOOP-JOCHJYFZSA-N	2	0	434.625	2.615	10	0		IFAERP
COc1cc(C[NH2+]CCc2nc3ccccc3[nH]2)ccc1OC[C@H](O)C[N@H+](C)C(C)C	ZINC000012316814	522457147	/nfs/dbraw/zinc/45/71/47/522457147.db2.gz	ZSBOATLLYRDGCM-LJQANCHMSA-N	2	0	426.561	2.984	10	0		IFAERP
COc1ccc(C[NH2+]CCc2ccccc2C)cc1OC[C@H](O)CN1CCC[N@H+](C)CC1	ZINC000020598824	524070855	/nfs/dbraw/zinc/07/08/55/524070855.db2.gz	XJBRJYVFDWSWMM-XMMPIXPASA-N	2	0	441.616	2.713	10	0		IFAERP
COc1ccc(-c2cnc3ncnn3c2N(CCC[NH+](C)C)CCC[NH+](C)C)cc1OC	ZINC000023428933	557354857	/nfs/dbraw/zinc/35/48/57/557354857.db2.gz	ZOEDMZODJGMBDB-UHFFFAOYSA-N	2	0	441.580	2.518	10	0		IFAERP
O[C@H](C[NH2+]Cc1ccccc1)COc1cccc(OC[C@@H](O)C[NH2+]Cc2ccccc2)c1	ZINC000026897915	568924032	/nfs/dbraw/zinc/92/40/32/568924032.db2.gz	FLEHHXFKENQATP-PSWAGMNNSA-N	2	0	436.552	2.746	10	0		IFAERP