smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc2ccc([C@@H](c3ccncc3)[NH+]3CCCCC3)c(O)c2n1	ZINC000045944428	202560033	/nfs/dbraw/zinc/56/00/33/202560033.db2.gz	OKRVUVKJJQTKCS-HXUWFJFHSA-N	1	0	333.435	4.219	10	10		EICERO
CC1CCC(CC[NH2+]Cc2cc(Br)ccc2O)CC1	ZINC000232815235	564177555	/nfs/dbraw/zinc/17/75/55/564177555.db2.gz	PPPBZBJYTMAGNG-UHFFFAOYSA-N	1	0	326.278	4.461	10	10		EICERO
CC[C@H]([NH3+])[C@H](Sc1nccs1)c1ccc(Br)cc1	ZINC000042959769	202504077	/nfs/dbraw/zinc/50/40/77/202504077.db2.gz	XXPWFMFCGMPCHM-NWDGAFQWSA-N	1	0	343.315	4.476	10	10		EICERO
CN(Cc1csc(Br)c1)c1ccc(C[NH3+])c(Cl)c1	ZINC000061846084	202790591	/nfs/dbraw/zinc/79/05/91/202790591.db2.gz	VXUQSCYIOXTFGF-UHFFFAOYSA-N	1	0	345.693	4.259	10	10		EICERO
C[C@H]([NH3+])[C@@H](Sc1nccs1)c1ccc(Br)cc1	ZINC000042959763	202504054	/nfs/dbraw/zinc/50/40/54/202504054.db2.gz	TTYZWJKCJXYZQY-GZMMTYOYSA-N	1	0	329.288	4.086	10	10		EICERO
C[NH2+]CC[C@H](Oc1cccc2c(O)c(O)ccc12)c1cccs1	ZINC000027103870	201386909	/nfs/dbraw/zinc/38/69/09/201386909.db2.gz	GGNUKUMOMWBKFX-INIZCTEOSA-N	1	0	329.421	4.042	10	10		EICERO
C[C@H]([NH3+])c1ccc(N(C)[C@H]2CCCC[C@@H]2C)c(Br)c1	ZINC000104174778	219355685	/nfs/dbraw/zinc/35/56/85/219355685.db2.gz	JKBFFHKGPCPEEU-HUBLWGQQSA-N	1	0	325.294	4.484	10	10		EICERO
C[C@H]([NH3+])c1ccc(N(C)Cc2csc(Br)c2)c(F)c1	ZINC000042362562	204089950	/nfs/dbraw/zinc/08/99/50/204089950.db2.gz	IBJALMIFCFBJMQ-VIFPVBQESA-N	1	0	343.265	4.306	10	10		EICERO
[NH3+][C@H](c1cccc(Br)c1)c1c(O)ccc2ccccc21	ZINC000032098971	202221752	/nfs/dbraw/zinc/22/17/52/202221752.db2.gz	ACGBRGNJXYICEP-QGZVFWFLSA-N	1	0	328.209	4.356	10	10		EICERO
C[NH2+][C@H](C)c1ccc(N2C[C@H](C)C[C@H](C)C2)c(Br)c1	ZINC000061694337	536406597	/nfs/dbraw/zinc/40/65/97/536406597.db2.gz	ZPCZBTPUTFWTHL-FRRDWIJNSA-N	1	0	325.294	4.212	10	10		EICERO
[NH3+][C@H](c1cccc(Br)c1)c1ccc2ccccc2c1O	ZINC000032098983	202221185	/nfs/dbraw/zinc/22/11/85/202221185.db2.gz	MHCIMYWNWFLLOD-MRXNPFEDSA-N	1	0	328.209	4.356	10	10		EICERO
[NH3+][C@@H](c1cccc(Br)c1)c1c(O)ccc2ccccc21	ZINC000032098970	202221835	/nfs/dbraw/zinc/22/18/35/202221835.db2.gz	ACGBRGNJXYICEP-KRWDZBQOSA-N	1	0	328.209	4.356	10	10		EICERO
[NH3+][C@H](c1ccc(Br)cc1)c1ccc2ccccc2c1O	ZINC000032098985	202221859	/nfs/dbraw/zinc/22/18/59/202221859.db2.gz	IRBLEEOXFMMVEF-MRXNPFEDSA-N	1	0	328.209	4.356	10	10		EICERO
COc1cccc(C[NH2+][C@H](C)c2ccccc2Br)c1O	ZINC000036945580	526036659	/nfs/dbraw/zinc/03/66/59/526036659.db2.gz	PHAPQSZGOMJVOQ-LLVKDONJSA-N	1	0	336.229	4.014	10	10		EICERO
C[C@@H]([NH3+])[C@@H](Sc1nccs1)c1cccc(Br)c1	ZINC000043025182	202505402	/nfs/dbraw/zinc/50/54/02/202505402.db2.gz	NMFDFCZISCQBRF-LDYMZIIASA-N	1	0	329.288	4.086	10	10		EICERO
COc1ccc(O)c(C[NH2+][C@@H](C)c2ccccc2Br)c1	ZINC000036945339	524754107	/nfs/dbraw/zinc/75/41/07/524754107.db2.gz	MGLFXXZYVGDAEC-NSHDSACASA-N	1	0	336.229	4.014	10	10		EICERO
Oc1ccc(CC[NH+]2CCC(c3ccc(Cl)cc3)CC2)cc1O	ZINC000003633980	201579821	/nfs/dbraw/zinc/57/98/21/201579821.db2.gz	ACQDTADHVBZARB-UHFFFAOYSA-N	1	0	331.843	4.173	10	10		EICERO
C[NH2+]Cc1ccc(N(C)Cc2csc(Br)c2)c(F)c1	ZINC000042363111	204089351	/nfs/dbraw/zinc/08/93/51/204089351.db2.gz	RBJGOVJHLJXIJK-UHFFFAOYSA-N	1	0	343.265	4.006	10	10		EICERO
C[C@@H]([NH3+])c1ccc(N2CCc3sccc3C2)c(Br)c1	ZINC000061694090	132805162	/nfs/dbraw/zinc/80/51/62/132805162.db2.gz	RRCLNBOFBNHKSO-SNVBAGLBSA-N	1	0	337.286	4.093	10	10		EICERO
C[C@@H]([NH3+])[C@@H](Sc1nccs1)c1ccc(Br)cc1	ZINC000042959766	213546203	/nfs/dbraw/zinc/54/62/03/213546203.db2.gz	TTYZWJKCJXYZQY-LDYMZIIASA-N	1	0	329.288	4.086	10	10		EICERO
CC[C@@H]([NH2+]CCc1ccccc1)c1cc(Br)ccc1O	ZINC000019919907	212083851	/nfs/dbraw/zinc/08/38/51/212083851.db2.gz	BWKCGMKVIFLZHU-MRXNPFEDSA-N	1	0	334.257	4.438	10	10		EICERO
CC(C)N(c1nn(C)c(=[N+]=Nc2ccc(N(C)C)cc2)s1)C(C)C	ZINC000005138332	210398730	/nfs/dbraw/zinc/39/87/30/210398730.db2.gz	BYLGJQCTWJLKSB-UHFFFAOYSA-N	1	0	347.512	4.072	10	10		EICERO
COc1ccc(O)c(C[NH2+][C@H](C)c2ccccc2Br)c1	ZINC000036945340	524754841	/nfs/dbraw/zinc/75/48/41/524754841.db2.gz	MGLFXXZYVGDAEC-LLVKDONJSA-N	1	0	336.229	4.014	10	10		EICERO
C[C@H]([NH3+])[C@@H](Sc1nccs1)c1cccc(Br)c1	ZINC000043025180	213554093	/nfs/dbraw/zinc/55/40/93/213554093.db2.gz	NMFDFCZISCQBRF-GZMMTYOYSA-N	1	0	329.288	4.086	10	10		EICERO
C[C@@H]([NH3+])c1ccc(N(C)[C@@H]2CCC[C@@H](C)C2)c(Br)c1	ZINC000104172352	219354806	/nfs/dbraw/zinc/35/48/06/219354806.db2.gz	CTTDGIUOWUFKCN-YRGRVCCFSA-N	1	0	325.294	4.484	10	10		EICERO
C[C@@H]([NH3+])c1ccc(N(C)Cc2csc(Br)c2)cc1	ZINC000042362582	213496728	/nfs/dbraw/zinc/49/67/28/213496728.db2.gz	PGTHFZZSABIDME-SNVBAGLBSA-N	1	0	325.275	4.167	10	10		EICERO
CC[C@H]([NH3+])[C@H](Sc1nccs1)c1ccccc1Br	ZINC000043096430	213560642	/nfs/dbraw/zinc/56/06/42/213560642.db2.gz	WCRCYLHUPFEBON-NWDGAFQWSA-N	1	0	343.315	4.476	10	10		EICERO
C[C@H]([NH3+])c1ccc(N(C)Cc2csc(Br)c2)cc1	ZINC000042362578	213497731	/nfs/dbraw/zinc/49/77/31/213497731.db2.gz	PGTHFZZSABIDME-JTQLQIEISA-N	1	0	325.275	4.167	10	10		EICERO
COc1cccc(C[NH2+][C@@H](C)c2ccccc2Br)c1O	ZINC000036945579	526032491	/nfs/dbraw/zinc/03/24/91/526032491.db2.gz	PHAPQSZGOMJVOQ-NSHDSACASA-N	1	0	336.229	4.014	10	10		EICERO
C[NH2+][C@H](C)c1ccc(N(C)Cc2csc(Br)c2)cc1	ZINC000042362615	213497453	/nfs/dbraw/zinc/49/74/53/213497453.db2.gz	XHZJNIBZVXSEPP-LLVKDONJSA-N	1	0	339.302	4.427	10	10		EICERO
CC[C@H]([NH3+])[C@H](Sc1nccs1)c1cccc(Br)c1	ZINC000043025185	213553858	/nfs/dbraw/zinc/55/38/58/213553858.db2.gz	ANYHGKMRDNJFMF-NWDGAFQWSA-N	1	0	343.315	4.476	10	10		EICERO
C[NH2+][C@H](C)c1ccc(N2C[C@@H](C)C[C@H](C)C2)c(Br)c1	ZINC000061694338	536406754	/nfs/dbraw/zinc/40/67/54/536406754.db2.gz	ZPCZBTPUTFWTHL-RWMBFGLXSA-N	1	0	325.294	4.212	10	10		EICERO
C[C@@H]([NH3+])c1ccc(N(C)CC2CCCCC2)c(Br)c1	ZINC000104172341	219354445	/nfs/dbraw/zinc/35/44/45/219354445.db2.gz	QNLIYAGNALJUDZ-GFCCVEGCSA-N	1	0	325.294	4.485	10	10		EICERO
CC[C@H]([NH2+]CCc1cccs1)c1cc(Br)ccc1O	ZINC000019949096	212089873	/nfs/dbraw/zinc/08/98/73/212089873.db2.gz	SSMAKMXKHUHAPQ-AWEZNQCLSA-N	1	0	340.286	4.500	10	10		EICERO
Brc1ccc(C[NH2+]C2CC2)c(Sc2nccs2)c1	ZINC000104286380	219370800	/nfs/dbraw/zinc/37/08/00/219370800.db2.gz	XOXHEEHWOYITKJ-UHFFFAOYSA-N	1	0	341.299	4.309	10	10		EICERO
CC[C@@H]([NH3+])[C@@H](Sc1nccs1)c1cccc(Br)c1	ZINC000043025193	213554009	/nfs/dbraw/zinc/55/40/09/213554009.db2.gz	ANYHGKMRDNJFMF-NEPJUHHUSA-N	1	0	343.315	4.476	10	10		EICERO
C[NH2+][C@@H](C)c1ccc(N(C)Cc2cc(Br)cs2)cc1	ZINC000042399647	213502997	/nfs/dbraw/zinc/50/29/97/213502997.db2.gz	QNDIBBHQSKQXMQ-NSHDSACASA-N	1	0	339.302	4.427	10	10		EICERO
CC[C@H]([NH2+]CCc1ccccc1)c1cc(Br)ccc1O	ZINC000019919909	212083835	/nfs/dbraw/zinc/08/38/35/212083835.db2.gz	BWKCGMKVIFLZHU-INIZCTEOSA-N	1	0	334.257	4.438	10	10		EICERO
C[NH2+][C@@H](C)c1ccc(N(C)Cc2csc(Br)c2)cc1	ZINC000042362611	213496836	/nfs/dbraw/zinc/49/68/36/213496836.db2.gz	XHZJNIBZVXSEPP-NSHDSACASA-N	1	0	339.302	4.427	10	10		EICERO
CC[C@@H]([NH2+]CCc1cccs1)c1cc(Br)ccc1O	ZINC000019949091	212089139	/nfs/dbraw/zinc/08/91/39/212089139.db2.gz	SSMAKMXKHUHAPQ-CQSZACIVSA-N	1	0	340.286	4.500	10	10		EICERO
C[C@H]([NH3+])c1ccc(N(C)[C@@H]2CCCC[C@@H]2C)c(Br)c1	ZINC000104174787	219355938	/nfs/dbraw/zinc/35/59/38/219355938.db2.gz	JKBFFHKGPCPEEU-SLEUVZQESA-N	1	0	325.294	4.484	10	10		EICERO
C[N@@H+]1CCc2c(Cl)c(O)c(O)cc2[C@@H](c2cccc(Cl)c2)C1	ZINC000004475347	210196762	/nfs/dbraw/zinc/19/67/62/210196762.db2.gz	ZFGLFJUKZQSCQO-CQSZACIVSA-N	1	0	338.234	4.024	10	10	aggregator	EICERO
C[C@H]([NH3+])c1ccc(N(C)Cc2cc(Br)cs2)cc1	ZINC000042399609	213502686	/nfs/dbraw/zinc/50/26/86/213502686.db2.gz	VOSPKOAUPAXMBW-JTQLQIEISA-N	1	0	325.275	4.167	10	10		EICERO