smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)[C@H](COCC[NH2+][C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c([O-])c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@@H]1O)OC(C)=O	ZINC000049792280	562684324	/nfs/dbraw/zinc/68/43/24/562684324.db2.gz	PMXNIFYJIZRANG-ZMMQACGGSA-N	0	3	731.704	-0.247	1	10		KBCFHN
COC(=O)[C@H](COCC[NH2+][C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c([O-])c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@@H]1O)OC(C)=O	ZINC000049792281	562684335	/nfs/dbraw/zinc/68/43/35/562684335.db2.gz	PMXNIFYJIZRANG-QDUNHGGXSA-N	0	3	731.704	-0.247	1	10		KBCFHN
COC(=O)[C@H](COCC[NH2+][C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c([O-])c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@H]1O)OC(C)=O	ZINC000049792282	562684329	/nfs/dbraw/zinc/68/43/29/562684329.db2.gz	PMXNIFYJIZRANG-LRZIWZPHSA-N	0	3	731.704	-0.247	1	10		KBCFHN
COC(=O)[C@H](COCC[NH2+][C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c([O-])c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O)OC(C)=O	ZINC000049792283	562684327	/nfs/dbraw/zinc/68/43/27/562684327.db2.gz	PMXNIFYJIZRANG-NKTJTTRLSA-N	0	3	731.704	-0.247	1	10		KBCFHN
CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC([O-])=C[N+]#N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O	ZINC000084738734	562751939	/nfs/dbraw/zinc/75/19/39/562751939.db2.gz	UONWOFLMKIUIRZ-XLIKFSOKSA-N	0	3	666.780	-0.133	1	10		KBCFHN
CNC(=[NH2+])NCc1c(C)cc2c(c1[O-])C(=O)c1c(O[C@@H]3O[C@H](CO)[C@](O)(CCc4ccnc(N)c4)[C@H](O)[C@H]3O)cc(OC)cc1C2=O	ZINC000085568893	565144103	/nfs/dbraw/zinc/14/41/03/565144103.db2.gz	NBVJUZHQDFWYQH-XINAIRNDSA-N	0	3	651.673	-0.113	1	10	biogenic,in-vitro	KBCFHN
COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cc(C3CC[NH2+]CC3)cc([O-])c1C2=O	ZINC000085569002	291631968	/nfs/dbraw/zinc/63/19/68/291631968.db2.gz	SWLWFOGXASJYPF-RSUBKUIFSA-N	0	3	515.515	-0.178	1	10	biogenic,in-vitro	KBCFHN
C[C@@H](O)[C@H](NC(=O)[C@H](CCCCNC(=O)[C@H](C)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O)C(=O)[O-]	ZINC000095547890	562758955	/nfs/dbraw/zinc/75/89/55/562758955.db2.gz	OBZDCXQUKJVRCE-DHKVTKRTSA-N	0	3	793.879	-0.729	1	10		KBCFHN
CC(C)[C@H](N)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O	ZINC000095547891	562758959	/nfs/dbraw/zinc/75/89/59/562758959.db2.gz	OIGZEODUZCUYQN-WNLTXSQESA-N	0	3	821.933	-0.093	1	10		KBCFHN
C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)CNC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@@H](c2ccccc2[O-])N1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	ZINC000095548705	562759418	/nfs/dbraw/zinc/75/94/18/562759418.db2.gz	COVHZOULUFTKLG-UBGIYFBASA-N	0	3	817.949	-0.464	1	10		KBCFHN
C[C@@H]1O[C@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c([O-])c32)C(=O)c2ccccc2C4=O)C[C@@H]([NH3+])[C@H]1O	ZINC000105347790	562825188	/nfs/dbraw/zinc/82/51/88/562825188.db2.gz	XVXGYZFARCOVHS-CZXJYEEASA-N	0	3	513.499	-0.007	1	10		KBCFHN
COc1ccc2nc3cc(Cl)ccc3c(NCCNC(=O)Cn3c(=O)n(C)c(=O)c4c3nc3c(c(=O)n(C)c(=O)n3C)[n+]4[O-])c2c1	ZINC000150616419	562848809	/nfs/dbraw/zinc/84/88/09/562848809.db2.gz	LFMBAQCARPEGEG-UHFFFAOYSA-N	0	3	648.036	-0.129	1	10		KBCFHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(N)=O)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1	ZINC000169332492	562859181	/nfs/dbraw/zinc/85/91/81/562859181.db2.gz	AGECDTWRRYGUDY-FHRHSTJFSA-N	0	3	528.514	-0.075	1	10		KBCFHN