smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)nn4C)cc[nH+]3)CC2(C)C)cc1	ZINC000053193528	563141124	/nfs/dbraw/zinc/14/11/24/563141124.db2.gz	VAYXTORBXXYONA-UHFFFAOYSA-N	1	2	449.603	4.365	1	10		IICFLO
CCOC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(O)c(C[NH3+])c2)c(Cl)c1Cl	ZINC000029341417	563078434	/nfs/dbraw/zinc/07/84/34/563078434.db2.gz	UCWBZRKGWNDOST-UHFFFAOYSA-N	1	2	426.296	4.109	1	10		IICFLO
CC[C@@H](C)c1cc(C)c2c(c1O)[C@H](NC(=O)C[NH+]1CCN(c3cccc(C)c3)CC1)CC2	ZINC000026166419	563029299	/nfs/dbraw/zinc/02/92/99/563029299.db2.gz	MQAZMXBBLMPTKM-NTKDMRAZSA-N	1	2	435.612	4.448	1	10		IICFLO
COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c1cccc2[N+](=O)[O-]	ZINC000026939233	563037968	/nfs/dbraw/zinc/03/79/68/563037968.db2.gz	HQCQBWGAGNRHBM-UHFFFAOYSA-N	1	2	438.465	4.420	1	10		IICFLO
COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c21	ZINC000026839616	563037407	/nfs/dbraw/zinc/03/74/07/563037407.db2.gz	NDYSUFRPTCFZPO-UHFFFAOYSA-N	1	2	438.465	4.420	1	10		IICFLO
COc1ccc(CN2CC[NH+](CCOC(c3ccccc3)c3ccccc3)CC2)c(O)c1	ZINC000045324298	563130928	/nfs/dbraw/zinc/13/09/28/563130928.db2.gz	JAQOZMBBMRBYSF-UHFFFAOYSA-N	1	2	432.564	4.325	1	10		IICFLO
CC[C@@H](C)c1cc(C)c2c(c1O)[C@@H](NC(=O)C[NH+]1CCN(c3cccc(C)c3)CC1)CC2	ZINC000026166429	563029394	/nfs/dbraw/zinc/02/93/94/563029394.db2.gz	MQAZMXBBLMPTKM-DVECYGJZSA-N	1	2	435.612	4.448	1	10		IICFLO
O=c1oc(-c2ccc(C(F)(F)F)cc2-n2cc[nH+]c2)nn1Cc1cc(Cl)ccc1O	ZINC000035242381	563089563	/nfs/dbraw/zinc/08/95/63/563089563.db2.gz	WABFQTRUZJUTES-UHFFFAOYSA-N	1	2	436.777	4.115	1	10		IICFLO
CC[C@H](C)c1cc(C)c2c(c1O)[C@H](NC(=O)C[NH+]1CCN(c3cccc(C)c3)CC1)CC2	ZINC000026166424	563029337	/nfs/dbraw/zinc/02/93/37/563029337.db2.gz	MQAZMXBBLMPTKM-YADARESESA-N	1	2	435.612	4.448	1	10		IICFLO
Cc1cc(C)c(O)c2c1CC(C)(C)[C@H]2NC(=O)C[NH+]1CCN(c2cccc(Cl)c2)CC1	ZINC000026163816	563029240	/nfs/dbraw/zinc/02/92/40/563029240.db2.gz	COFYUEXZEOUVDJ-DEOSSOPVSA-N	1	2	442.003	4.224	1	10		IICFLO
CC1=C(CC[NH+]2CCCC2)c2cc(NS(=O)(=O)c3cccc4nsnc43)ccc2C1	ZINC000040918882	563111951	/nfs/dbraw/zinc/11/19/51/563111951.db2.gz	QMOOEOSSTJGORU-UHFFFAOYSA-N	1	2	440.594	4.308	1	10		IICFLO
COc1ccc2c(c1)[nH+]c1cc([N+](=O)[O-])ccc1c2Nc1ccc(NS(C)(=O)=O)cc1	ZINC000026941634	563038016	/nfs/dbraw/zinc/03/80/16/563038016.db2.gz	DKWLXRPIDGOXNI-UHFFFAOYSA-N	1	2	438.465	4.420	1	10		IICFLO
Cc1cc(C)c(N2CC[NH+](CC(=O)N[C@@H]3c4c(c(C)cc(C)c4O)CC3(C)C)CC2)c(C)c1	ZINC000026165743	563029220	/nfs/dbraw/zinc/02/92/20/563029220.db2.gz	TYUQHNIMJBIIDX-HHHXNRCGSA-N	1	2	449.639	4.496	1	10		IICFLO
COc1cc(Nc2c3ccccc3[nH+]c3c2cccc3[N+](=O)[O-])ccc1NS(C)(=O)=O	ZINC000028003742	563049389	/nfs/dbraw/zinc/04/93/89/563049389.db2.gz	IBXOJZIRVBBRLG-UHFFFAOYSA-N	1	2	438.465	4.420	1	10		IICFLO
Cc1cc(C)c(N2CC[NH+](CC(=O)N[C@H]3c4c(c(C)cc(C)c4O)CC3(C)C)CC2)c(C)c1	ZINC000026165748	563029247	/nfs/dbraw/zinc/02/92/47/563029247.db2.gz	TYUQHNIMJBIIDX-MHZLTWQESA-N	1	2	449.639	4.496	1	10		IICFLO
O=c1oc(-c2ccc(-n3cc[nH+]c3)c(C(F)(F)F)c2)nn1Cc1cc(Cl)ccc1O	ZINC000028603966	563059639	/nfs/dbraw/zinc/05/96/39/563059639.db2.gz	PLLBMGUUHCVCFL-UHFFFAOYSA-N	1	2	436.777	4.115	1	10		IICFLO
COc1ccc(N2CC[NH+](Cc3coc(-c4ccc(Br)cc4)n3)CC2)cc1	ZINC000064507978	563153908	/nfs/dbraw/zinc/15/39/08/563153908.db2.gz	ZKZUEGLCMUAIBB-UHFFFAOYSA-N	1	2	428.330	4.435	1	10		IICFLO
O=C1c2ccccc2-c2c1c1ccc(Br)cc1c(=O)n2CCCn1cc[nH+]c1	ZINC000095585090	563188729	/nfs/dbraw/zinc/18/87/29/563188729.db2.gz	LKZOCDBQZWFUDU-UHFFFAOYSA-N	1	2	434.293	4.262	1	10		IICFLO
CC[C@H](C)c1cc(C)c2c(c1O)[C@@H](NC(=O)C[NH+]1CCN(c3cccc(C)c3)CC1)CC2	ZINC000026166434	563029356	/nfs/dbraw/zinc/02/93/56/563029356.db2.gz	MQAZMXBBLMPTKM-CYFREDJKSA-N	1	2	435.612	4.448	1	10		IICFLO
COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cc([N+](=O)[O-])ccc21	ZINC000029389788	563078822	/nfs/dbraw/zinc/07/88/22/563078822.db2.gz	MLGMNELVJQCRKM-UHFFFAOYSA-N	1	2	438.465	4.420	1	10		IICFLO
CNc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cc([N+](=O)[O-])ccc21	ZINC000029470930	563080588	/nfs/dbraw/zinc/08/05/88/563080588.db2.gz	KWWAZBMQRDIRKA-UHFFFAOYSA-N	1	2	437.481	4.453	1	10		IICFLO
C[NH+]1CCN(c2ccc(N=Nc3nc4nc[nH]c4c(OCc4ccccc4)n3)cc2)CC1	ZINC000095597341	563191905	/nfs/dbraw/zinc/19/19/05/563191905.db2.gz	XCYCLMGBKCGPNT-ZQHSETAFSA-N	1	2	428.500	4.099	1	10		IICFLO
COc1ccc2[nH+]c3cc([N+](=O)[O-])ccc3c(Nc3ccc(NS(C)(=O)=O)cc3)c2c1	ZINC000026842288	563037509	/nfs/dbraw/zinc/03/75/09/563037509.db2.gz	KNYLSAXQGSKKBU-UHFFFAOYSA-N	1	2	438.465	4.420	1	10		IICFLO
Cc1cc(C)c(O)c2c1CC(C)(C)[C@@H]2NC(=O)C[NH+]1CCN(c2cccc(Cl)c2)CC1	ZINC000026163824	563029280	/nfs/dbraw/zinc/02/92/80/563029280.db2.gz	COFYUEXZEOUVDJ-XMMPIXPASA-N	1	2	442.003	4.224	1	10		IICFLO