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@@H](C[C@H]1CCCC[NH2+]1)c1cc2ccccc2c2ccccc21	ZINC000148945265	186047307	/nfs/dbraw/zinc/04/73/07/186047307.db2.gz	XBQWUKLAMGIEHD-IERDGZPVSA-N	1	0	305.421	4.559	1	5		DJBFRO
CSC[n+]1ccc2c(C)c3[nH]c4ccccc4c3c(C)c2c1	ZINC000026277254	182435863	/nfs/dbraw/zinc/43/58/63/182435863.db2.gz	XICMLHPFJQLYCL-UHFFFAOYSA-O	1	0	307.442	4.699	1	5		DJBFRO
C[N+]12CCC[C@H](c3ccccc3)[C@@H]1c1[nH]c3ccccc3c1CC2	ZINC000035971169	182790633	/nfs/dbraw/zinc/79/06/33/182790633.db2.gz	LZMVFVZIXDUMSW-KAQFGGDNSA-N	1	0	317.456	4.789	1	5		DJBFRO
C[N+]12CCC[C@@H](c3ccccc3)[C@@H]1c1[nH]c3ccccc3c1CC2	ZINC000035971172	717125095	/nfs/dbraw/zinc/12/50/95/717125095.db2.gz	LZMVFVZIXDUMSW-HKLANMMLSA-N	1	0	317.456	4.789	1	5		DJBFRO
c1cc(N2CCCC2)cc2[nH+]c3cc(N4CCCC4)ccc3cc12	ZINC000028396574	182522942	/nfs/dbraw/zinc/52/29/42/182522942.db2.gz	JXOBFTINMKMWKH-UHFFFAOYSA-N	1	0	317.436	4.588	1	5		DJBFRO
C[N@+]12CCC[C@H](c3ccccc3)[C@H]1c1[nH]c3ccccc3c1CC2	ZINC000253638555	717166754	/nfs/dbraw/zinc/16/67/54/717166754.db2.gz	LZMVFVZIXDUMSW-OUPRXKBMSA-N	1	0	317.456	4.789	1	5		DJBFRO
Cc1ccc([C@@H](OC[C@@H]2CCC[N+](C)(C)C2)c2ccccc2)cc1	ZINC000072120499	191040161	/nfs/dbraw/zinc/04/01/61/191040161.db2.gz	CVQIGMGFZWIMNM-KNQAVFIVSA-N	1	0	324.488	4.587	1	5		DJBFRO
O[C@H](C[C@H]1CCCC[NH2+]1)c1cc2ccccc2c2ccccc21	ZINC000148945461	186046596	/nfs/dbraw/zinc/04/65/96/186046596.db2.gz	XBQWUKLAMGIEHD-IIBYNOLFSA-N	1	0	305.421	4.559	1	5		DJBFRO
Cc1ccc([C@H](OC[C@@H]2CCCC[N+]2(C)C)c2ccccc2)cc1	ZINC000004214160	181085397	/nfs/dbraw/zinc/08/53/97/181085397.db2.gz	GEAODIUILCCWGU-FCHUYYIVSA-N	1	0	324.488	4.730	1	5	in-man	DJBFRO
OCCCCC[NH2+]Cc1ccc2ccc3cccc4ccc1c2c34	ZINC000026472511	182441785	/nfs/dbraw/zinc/44/17/85/182441785.db2.gz	PIWUDJLWSXLWDI-UHFFFAOYSA-N	1	0	317.432	4.836	1	5		DJBFRO
C[N+]12C=CC=C1[C@@H](N1CCCC1)c1scc(-c3ccccc3)c12	ZINC000031871182	182627287	/nfs/dbraw/zinc/62/72/87/182627287.db2.gz	FGLNPYKBSNTTDK-ZZWBGTBQSA-N	1	0	321.469	4.914	1	5		DJBFRO
C[N@+]12C=CC=C1[C@H](N1CCCC1)c1scc(-c3ccccc3)c12	ZINC000254075286	717169915	/nfs/dbraw/zinc/16/99/15/717169915.db2.gz	FGLNPYKBSNTTDK-AVRDEDQJSA-N	1	0	321.469	4.914	1	5		DJBFRO
CC1(C)[C@@H]2C[C@H]1C(C[N+](C)(C)CCc1ccc(Cl)cc1)=CC2	ZINC000095559881	185379876	/nfs/dbraw/zinc/37/98/76/185379876.db2.gz	CZRKBAWNHFLRFM-HKUYNNGSSA-N	1	0	318.912	4.951	1	5		DJBFRO
CC[N+](CC)(CC)Cc1cc2c(cc1OC)CCc1ccccc1-2	ZINC000040723784	183124921	/nfs/dbraw/zinc/12/49/21/183124921.db2.gz	BAYUDGJMULIUGV-UHFFFAOYSA-N	1	0	324.488	4.837	1	5		DJBFRO
c1ccc(C[n+]2c3c(cc4ccccc42)[nH]c2ccccc23)cc1	ZINC000006580908	181357211	/nfs/dbraw/zinc/35/72/11/181357211.db2.gz	WPLHLSWOFZCGHW-UHFFFAOYSA-O	1	0	309.392	4.810	1	5		DJBFRO
C[n+]1c2c3ccccc3[nH]c2c(Cl)c2ccc(Cl)cc21	ZINC000066166939	184394400	/nfs/dbraw/zinc/39/44/00/184394400.db2.gz	GRMWZTPOQNHCCF-UHFFFAOYSA-O	1	0	302.184	4.606	1	5		DJBFRO
Cc1cccc(-c2ccc3c(c2)Cc2sc([N+](C)(C)C)nc2-3)c1	ZINC000028468542	717115635	/nfs/dbraw/zinc/11/56/35/717115635.db2.gz	QXJYHHDWORJBRW-UHFFFAOYSA-N	1	0	321.469	4.886	1	5		DJBFRO
C[N+](C)(C)c1ccc2cc(Br)c3ccccc3c2c1	ZINC000045188666	717129745	/nfs/dbraw/zinc/12/97/45/717129745.db2.gz	ORXUFQKUSFRAPM-UHFFFAOYSA-N	1	0	315.234	4.952	1	5		DJBFRO
C[N@@+]12C=CC=C1[C@H](N1CCCC1)c1scc(-c3ccccc3)c12	ZINC000254075293	717169830	/nfs/dbraw/zinc/16/98/30/717169830.db2.gz	FGLNPYKBSNTTDK-PGRDOPGGSA-N	1	0	321.469	4.914	1	5		DJBFRO
C[N@+]12CCC[C@H](c3ccccc3)[C@@H]1c1[nH]c3ccccc3c1CC2	ZINC000253638552	717166759	/nfs/dbraw/zinc/16/67/59/717166759.db2.gz	LZMVFVZIXDUMSW-CUHUQNRHSA-N	1	0	317.456	4.789	1	5		DJBFRO
C[N@+]12CCC[C@@H](c3ccccc3)[C@H]1c1[nH]c3ccccc3c1CC2	ZINC000253638558	717166763	/nfs/dbraw/zinc/16/67/63/717166763.db2.gz	LZMVFVZIXDUMSW-OZWPHOJSSA-N	1	0	317.456	4.789	1	5		DJBFRO
C[C@H](c1cccc2ccccc21)[N@H+](C)Cc1ccc([N+](=O)[O-])cc1	ZINC000096930042	185392252	/nfs/dbraw/zinc/39/22/52/185392252.db2.gz	MTCYTNQNZFTFSO-OAHLLOKOSA-N	1	0	320.392	4.941	1	5		DJBFRO
Cc1ccc([C@H](OC[C@H]2CCCC[N+]2(C)C)c2ccccc2)cc1	ZINC000001481899	180869043	/nfs/dbraw/zinc/86/90/43/180869043.db2.gz	GEAODIUILCCWGU-FGZHOGPDSA-N	1	0	324.488	4.730	1	5	in-man	DJBFRO
C[N+]1(C)CCC(=C2c3ccccc3C=Cc3ccccc32)CC1	ZINC000028248764	182516504	/nfs/dbraw/zinc/51/65/04/182516504.db2.gz	YQTBVVVHPJFYDG-UHFFFAOYSA-N	1	0	302.441	4.843	1	5		DJBFRO
Cc1ccc([C@@H](OC[C@@H]2CCCC[N+]2(C)C)c2ccccc2)cc1	ZINC000033852273	182724693	/nfs/dbraw/zinc/72/46/93/182724693.db2.gz	GEAODIUILCCWGU-VXKWHMMOSA-N	1	0	324.488	4.730	1	5	in-man	DJBFRO
C[N+]1(C)CCc2ccccc2[C@H]1Cc1ccc2ccccc2c1	ZINC000040568124	183103700	/nfs/dbraw/zinc/10/37/00/183103700.db2.gz	YWRBSWXKTCJECS-JOCHJYFZSA-N	1	0	302.441	4.756	1	5		DJBFRO
CCC[NH+](CCC)Cc1cc(=O)oc2ccc3ccccc3c12	ZINC000072137617	191047922	/nfs/dbraw/zinc/04/79/22/191047922.db2.gz	JITNDMQAQOWIEL-UHFFFAOYSA-N	1	0	309.409	4.568	3	5		DJBFRO
Cc1ccc([C@@H](OC[C@H]2CCC[N+](C)(C)C2)c2ccccc2)cc1	ZINC000072120501	191039758	/nfs/dbraw/zinc/03/97/58/191039758.db2.gz	CVQIGMGFZWIMNM-UGKGYDQZSA-N	1	0	324.488	4.587	1	5		DJBFRO
Cc1ccc([C@H](OC[C@@H]2CCC[N+](C)(C)C2)c2ccccc2)cc1	ZINC000072120498	191039849	/nfs/dbraw/zinc/03/98/49/191039849.db2.gz	CVQIGMGFZWIMNM-DENIHFKCSA-N	1	0	324.488	4.587	1	5		DJBFRO
C[N+]1(C)CCc2ccccc2[C@@H]1Cc1ccc2ccccc2c1	ZINC000040568122	183103560	/nfs/dbraw/zinc/10/35/60/183103560.db2.gz	YWRBSWXKTCJECS-QFIPXVFZSA-N	1	0	302.441	4.756	1	5		DJBFRO
Cc1ccc([C@@H](OC[C@H]2CCCC[N+]2(C)C)c2ccccc2)cc1	ZINC000033852274	717122219	/nfs/dbraw/zinc/12/22/19/717122219.db2.gz	GEAODIUILCCWGU-YADHBBJMSA-N	1	0	324.488	4.730	1	5	in-man	DJBFRO
CCn1cc2c3c1c1ccccc1oc3ccc2NCC[NH+](C)C	ZINC000040567264	183103798	/nfs/dbraw/zinc/10/37/98/183103798.db2.gz	ATCWPELWKHFLHN-UHFFFAOYSA-N	1	0	321.424	4.534	1	5		DJBFRO
C[C@@H]([NH3+])Cc1c2ccccc2c(Br)c2ccccc21	ZINC000040880157	183146465	/nfs/dbraw/zinc/14/64/65/183146465.db2.gz	TUYLBDQSCRSJBH-LLVKDONJSA-N	1	0	314.226	4.645	1	5	in-vivo	DJBFRO
C[N@+]12C=CC=C1[C@@H](N1CCCC1)c1scc(-c3ccccc3)c12	ZINC000254075290	717169887	/nfs/dbraw/zinc/16/98/87/717169887.db2.gz	FGLNPYKBSNTTDK-GCJKJVERSA-N	1	0	321.469	4.914	1	5		DJBFRO
C[N+]12C=CC=C1[C@H](N1CCCC1)c1scc(-c3ccccc3)c12	ZINC000031871184	717120167	/nfs/dbraw/zinc/12/01/67/717120167.db2.gz	FGLNPYKBSNTTDK-HXBUSHRASA-N	1	0	321.469	4.914	1	5		DJBFRO
C[C@H]([NH3+])Cc1c2ccccc2c(Br)c2ccccc21	ZINC000040880153	183146027	/nfs/dbraw/zinc/14/60/27/183146027.db2.gz	TUYLBDQSCRSJBH-NSHDSACASA-N	1	0	314.226	4.645	1	5	in-vivo	DJBFRO
C[N@@+]12C=CC=C1[C@@H](N1CCCC1)c1scc(-c3ccccc3)c12	ZINC000254075295	717169925	/nfs/dbraw/zinc/16/99/25/717169925.db2.gz	FGLNPYKBSNTTDK-XMSQKQJNSA-N	1	0	321.469	4.914	1	5		DJBFRO
Cc1ccc([C@H](OC[C@H]2CCC[N+](C)(C)C2)c2ccccc2)cc1	ZINC000072120500	191040088	/nfs/dbraw/zinc/04/00/88/191040088.db2.gz	CVQIGMGFZWIMNM-SIKLNZKXSA-N	1	0	324.488	4.587	1	5		DJBFRO
O[C@@H](C[C@@H]1CCCC[NH2+]1)c1cc2ccccc2c2ccccc21	ZINC000148944851	186047021	/nfs/dbraw/zinc/04/70/21/186047021.db2.gz	XBQWUKLAMGIEHD-KKSFZXQISA-N	1	0	305.421	4.559	1	5		DJBFRO
O[C@H](C[C@@H]1CCCC[NH2+]1)c1cc2ccccc2c2ccccc21	ZINC000148945079	186047130	/nfs/dbraw/zinc/04/71/30/186047130.db2.gz	XBQWUKLAMGIEHD-HRAATJIYSA-N	1	0	305.421	4.559	1	5		DJBFRO
C[N@+]12CCC[C@@H](c3ccccc3)[C@@H]1c1[nH]c3ccccc3c1CC2	ZINC000253638562	717166601	/nfs/dbraw/zinc/16/66/01/717166601.db2.gz	LZMVFVZIXDUMSW-VXWZWFMZSA-N	1	0	317.456	4.789	1	5		DJBFRO
CC1(C)[C@@H]2C[C@H]1C(C[N+](C)(C)Cc1ccc(Cl)cc1)=CC2	ZINC000095564607	185380249	/nfs/dbraw/zinc/38/02/49/185380249.db2.gz	ALTQVIPXKYNAGC-WMZOPIPTSA-N	1	0	304.885	4.909	1	5		DJBFRO
Nc1ccc2c(c1)sc1cc(=[NH2+])ccc-1c2-c1ccccc1	ZINC000040949475	183150925	/nfs/dbraw/zinc/15/09/25/183150925.db2.gz	JELBKKMJVYHXBP-UHFFFAOYSA-N	1	0	302.402	4.735	1	5		DJBFRO