smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
[NH3+][C@H](Cc1ccccc1)C(=O)OCN1C(=O)[C@H]2[C@H](C1=O)C1C=CC2[C@H]2C(=O)N(COC(=O)[C@@H]([NH3+])Cc3ccccc3)C(=O)[C@H]21	ZINC000005662671	552505902	/nfs/dbraw/zinc/50/59/02/552505902.db2.gz	SQYJOKLCBZARSX-TVKYMJSESA-N	2	2	600.628	0.146	40	0		KCABLP
[NH3+][C@H](Cc1ccccc1)C(=O)OCN1C(=O)[C@H]2[C@H](C1=O)C1C=CC2[C@H]2C(=O)N(COC(=O)[C@H]([NH3+])Cc3ccccc3)C(=O)[C@H]21	ZINC000005662672	552506053	/nfs/dbraw/zinc/50/60/53/552506053.db2.gz	SQYJOKLCBZARSX-LDXWGVHZSA-N	2	2	600.628	0.146	40	0		KCABLP
[NH3+][C@H](Cc1ccccc1)C(=O)OCN1C(=O)[C@H]2[C@H](C1=O)C1C=CC2[C@@H]2C(=O)N(COC(=O)[C@@H]([NH3+])Cc3ccccc3)C(=O)[C@H]21	ZINC000005662673	552505957	/nfs/dbraw/zinc/50/59/57/552505957.db2.gz	SQYJOKLCBZARSX-PHFMAJPDSA-N	2	2	600.628	0.146	40	0		KCABLP
[NH3+][C@H](Cc1ccccc1)C(=O)OCN1C(=O)[C@H]2[C@H](C1=O)C1C=CC2[C@@H]2C(=O)N(COC(=O)[C@H]([NH3+])Cc3ccccc3)C(=O)[C@H]21	ZINC000005662674	552505890	/nfs/dbraw/zinc/50/58/90/552505890.db2.gz	SQYJOKLCBZARSX-LRCDIHFISA-N	2	2	600.628	0.146	40	0		KCABLP
C[NH+]1CCN(C(=O)C(Sc2nc3n[nH]cc3c(=O)n2-c2ccccc2)C(=O)N2CC[NH+](C)CC2)CC1	ZINC000016189050	553556084	/nfs/dbraw/zinc/55/60/84/553556084.db2.gz	JQTGYMMAIQFWHE-UHFFFAOYSA-N	2	2	510.624	0.118	40	0		KCABLP
O=c1[nH]c2cc3c(cc2cc1CN(CC[NH+]1CCOCC1)C(=S)NCCC[NH+]1CCOCC1)OCO3	ZINC000019940477	553639172	/nfs/dbraw/zinc/63/91/72/553639172.db2.gz	ZNNCEHWOXYXADE-UHFFFAOYSA-N	2	2	517.652	0.988	40	0		KCABLP
O=C(C[C@@H]1CCN2C[C@@H]1CCCOc1ccc(NC(CO)CO)cc1C[NH2+]CC2=O)N1CC[NH2+]CC1	ZINC000077261668	553655121	/nfs/dbraw/zinc/65/51/21/553655121.db2.gz	ADCWUEMUGCYKIC-PMACEKPBSA-N	2	2	503.644	0.001	40	0		KCABLP
CC(C)([NH3+])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(N)=O	ZINC000163335400	571535270	/nfs/dbraw/zinc/53/52/70/571535270.db2.gz	ZTQSJWKZYQJWLP-LIRVCHIBSA-N	3	2	711.868	0.787	40	0		KCABLP
CC(C)([NH3+])C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(N)=O	ZINC000163335400	571535267	/nfs/dbraw/zinc/53/52/67/571535267.db2.gz	ZTQSJWKZYQJWLP-LIRVCHIBSA-N	3	2	711.868	0.787	40	0		KCABLP
CC(C)([NH3+])C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(N)=O	ZINC000163335525	571535366	/nfs/dbraw/zinc/53/53/66/571535366.db2.gz	ZTQSJWKZYQJWLP-GCIGRYLYSA-N	3	2	711.868	0.787	40	0		KCABLP
CC(C)([NH3+])C(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(N)=O	ZINC000163335525	571535365	/nfs/dbraw/zinc/53/53/65/571535365.db2.gz	ZTQSJWKZYQJWLP-GCIGRYLYSA-N	3	2	711.868	0.787	40	0		KCABLP
CC(C)([NH3+])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(N)=O	ZINC000163335645	571535290	/nfs/dbraw/zinc/53/52/90/571535290.db2.gz	ZTQSJWKZYQJWLP-XDIGFQIYSA-N	3	2	711.868	0.787	40	0		KCABLP
CC(C)([NH3+])C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(N)=O	ZINC000163335645	571535288	/nfs/dbraw/zinc/53/52/88/571535288.db2.gz	ZTQSJWKZYQJWLP-XDIGFQIYSA-N	3	2	711.868	0.787	40	0		KCABLP
CC(C)([NH3+])C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(N)=O	ZINC000163335734	571535371	/nfs/dbraw/zinc/53/53/71/571535371.db2.gz	ZTQSJWKZYQJWLP-QEUNAIBPSA-N	3	2	711.868	0.787	40	0		KCABLP
CC(C)([NH3+])C(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(N)=O	ZINC000163335734	571535370	/nfs/dbraw/zinc/53/53/70/571535370.db2.gz	ZTQSJWKZYQJWLP-QEUNAIBPSA-N	3	2	711.868	0.787	40	0		KCABLP
CC(C)([NH3+])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(N)=O	ZINC000197465385	571564243	/nfs/dbraw/zinc/56/42/43/571564243.db2.gz	ZTQSJWKZYQJWLP-BQCXQQNKSA-N	3	2	711.868	0.787	40	0		KCABLP
CC(C)([NH3+])C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(N)=O	ZINC000197465385	571564242	/nfs/dbraw/zinc/56/42/42/571564242.db2.gz	ZTQSJWKZYQJWLP-BQCXQQNKSA-N	3	2	711.868	0.787	40	0		KCABLP
CC(C)([NH3+])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(N)=O	ZINC000197465396	571564252	/nfs/dbraw/zinc/56/42/52/571564252.db2.gz	ZTQSJWKZYQJWLP-GLZVIBFHSA-N	3	2	711.868	0.787	40	0		KCABLP
CC(C)([NH3+])C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(N)=O	ZINC000197465396	571564251	/nfs/dbraw/zinc/56/42/51/571564251.db2.gz	ZTQSJWKZYQJWLP-GLZVIBFHSA-N	3	2	711.868	0.787	40	0		KCABLP
O=C1C[C@@H]2O[C@H](C[N@H+](Cc3ccc(F)c(F)c3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](C[NH+]3C3CCCCC3)N1)[C@@H](O)[C@H]2O	ZINC000225444058	571814889	/nfs/dbraw/zinc/81/48/89/571814889.db2.gz	IQMRMAFESHSPSA-QBCYUDNPSA-N	2	2	592.684	0.779	40	0		KCABLP
O=C1C[C@@H]2O[C@H](C[N@@H+](Cc3ccc(F)c(F)c3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](C[NH+]3C3CCCCC3)N1)[C@@H](O)[C@H]2O	ZINC000225444058	571814885	/nfs/dbraw/zinc/81/48/85/571814885.db2.gz	IQMRMAFESHSPSA-QBCYUDNPSA-N	2	2	592.684	0.779	40	0		KCABLP
O=C1C[C@@H]2O[C@H](C[NH+](Cc3ccc(F)c(F)c3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](C[N@@H+]3C3CCCCC3)N1)[C@@H](O)[C@H]2O	ZINC000225444058	571814879	/nfs/dbraw/zinc/81/48/79/571814879.db2.gz	IQMRMAFESHSPSA-QBCYUDNPSA-N	2	2	592.684	0.779	40	0		KCABLP
CC(C)(C)C[NH+]1C[C@@H]2C[C@H]1C(=O)N1CCO[C@H](C[N@@H+](Cc3ccc(F)c(F)c3)C[C@H]3O[C@@H](CC(=O)N2)[C@H](O)[C@@H]3O)C1	ZINC000225444623	571815991	/nfs/dbraw/zinc/81/59/91/571815991.db2.gz	SKJOEDIGQPVBER-ISQLPFHUSA-N	2	2	580.673	0.492	40	0		KCABLP
CC(C)(C)C[NH+]1C[C@@H]2C[C@H]1C(=O)N1CCO[C@H](C[N@H+](Cc3ccc(F)c(F)c3)C[C@H]3O[C@@H](CC(=O)N2)[C@H](O)[C@@H]3O)C1	ZINC000225444623	571815988	/nfs/dbraw/zinc/81/59/88/571815988.db2.gz	SKJOEDIGQPVBER-ISQLPFHUSA-N	2	2	580.673	0.492	40	0		KCABLP
CC(C)(C)C[N@H+]1C[C@@H]2C[C@H]1C(=O)N1CCO[C@H](C[NH+](Cc3ccc(F)c(F)c3)C[C@H]3O[C@@H](CC(=O)N2)[C@H](O)[C@@H]3O)C1	ZINC000225444623	571815985	/nfs/dbraw/zinc/81/59/85/571815985.db2.gz	SKJOEDIGQPVBER-ISQLPFHUSA-N	2	2	580.673	0.492	40	0		KCABLP
CC(C)(C)C[N@@H+]1C[C@@H]2C[C@H]1C(=O)N1CCO[C@H](C[NH+](Cc3ccc(F)c(F)c3)C[C@H]3O[C@@H](CC(=O)N2)[C@H](O)[C@@H]3O)C1	ZINC000225444623	571815982	/nfs/dbraw/zinc/81/59/82/571815982.db2.gz	SKJOEDIGQPVBER-ISQLPFHUSA-N	2	2	580.673	0.492	40	0		KCABLP
O=C1C[C@@H]2O[C@H](C[N@H+](Cc3ccc(F)c(F)c3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](C[NH+]3Cc3ccccc3)N1)[C@@H](O)[C@H]2O	ZINC000225444914	571816256	/nfs/dbraw/zinc/81/62/56/571816256.db2.gz	IGMOEQHQPLCVDA-HDWXRUPBSA-N	2	2	600.663	0.646	40	0		KCABLP
O=C1C[C@@H]2O[C@H](C[N@@H+](Cc3ccc(F)c(F)c3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](C[NH+]3Cc3ccccc3)N1)[C@@H](O)[C@H]2O	ZINC000225444914	571816255	/nfs/dbraw/zinc/81/62/55/571816255.db2.gz	IGMOEQHQPLCVDA-HDWXRUPBSA-N	2	2	600.663	0.646	40	0		KCABLP
O=C1C[C@@H]2O[C@H](C[NH+](Cc3ccc(F)c(F)c3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](C[N@@H+]3Cc3ccccc3)N1)[C@@H](O)[C@H]2O	ZINC000225444914	571816253	/nfs/dbraw/zinc/81/62/53/571816253.db2.gz	IGMOEQHQPLCVDA-HDWXRUPBSA-N	2	2	600.663	0.646	40	0		KCABLP
O=C1C[C@@H]2O[C@H](C[NH+](Cc3ccc(F)c(F)c3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](C[N@H+]3Cc3ccccc3)N1)[C@@H](O)[C@H]2O	ZINC000225444914	571816248	/nfs/dbraw/zinc/81/62/48/571816248.db2.gz	IGMOEQHQPLCVDA-HDWXRUPBSA-N	2	2	600.663	0.646	40	0		KCABLP
C[NH+]1CCN2C(=O)c3ccccc3OCC[C@@H]3CC[C@H](O)[C@@H](CNC(=O)[C@@H]4C[N@@H+](C)CCN4C(=O)c4ccccc4OCC[C@@H]4CC[C@H](O)[C@@H](CNC(=O)[C@@H]2C1)O4)O3	ZINC000253401992	572285345	/nfs/dbraw/zinc/28/53/45/572285345.db2.gz	NVQXFWIQBBZSDI-ABJYLHGESA-N	2	2	806.958	0.500	40	0		KCABLP
C[NH+]1CCN2C(=O)c3ccccc3OCC[C@@H]3CC[C@H](O)[C@@H](CNC(=O)[C@@H]4C[N@H+](C)CCN4C(=O)c4ccccc4OCC[C@@H]4CC[C@H](O)[C@@H](CNC(=O)[C@@H]2C1)O4)O3	ZINC000253401992	572285343	/nfs/dbraw/zinc/28/53/43/572285343.db2.gz	NVQXFWIQBBZSDI-ABJYLHGESA-N	2	2	806.958	0.500	40	0		KCABLP