smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC1=C[C@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)C(=O)NCc2ccc(C(N)=O)cc2)N2C(=O)[C@](N)(Cc3ccccc3)C(=O)N2C1	ZINC000026382476	561783600	/nfs/dbraw/zinc/78/36/00/561783600.db2.gz	SHMGKPFIDDFOGN-JLELKNTQSA-N	1	0	603.680	-0.561	1	10		KBCFRO
CC1=C[C@H](C(=O)N[C@H](CCCC[NH3+])C(=O)C(=O)NCc2ccc(C(N)=O)cc2)N2C(=O)[C@](N)(Cc3ccccc3)C(=O)N2C1	ZINC000026382485	561783575	/nfs/dbraw/zinc/78/35/75/561783575.db2.gz	SHMGKPFIDDFOGN-GQIGMWPISA-N	1	0	603.680	-0.561	1	10		KBCFRO
COc1cccc(CNS(=O)(=O)N[C@@H](Cc2cccc(C(N)=[NH2+])c2)C(=O)N2CCN(C(C)=O)CC2)c1O	ZINC000029566366	562034462	/nfs/dbraw/zinc/03/44/62/562034462.db2.gz	XYQTZYUYEYMZGX-FQEVSTJZSA-N	1	0	532.623	-0.089	1	10		KBCFRO
COc1cccc(CNS(=O)(=O)N[C@H](Cc2cccc(C(N)=[NH2+])c2)C(=O)N2CCN(C(C)=O)CC2)c1O	ZINC000029566369	562034421	/nfs/dbraw/zinc/03/44/21/562034421.db2.gz	XYQTZYUYEYMZGX-HXUWFJFHSA-N	1	0	532.623	-0.089	1	10		KBCFRO
CC(=O)N1CCN(C(=O)[C@@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)NCc2ccccc2O)CC1	ZINC000029566373	562034451	/nfs/dbraw/zinc/03/44/51/562034451.db2.gz	KDLQEDPQOXMFAY-HXUWFJFHSA-N	1	0	502.597	-0.098	1	10		KBCFRO
CC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)NCc2ccccc2O)CC1	ZINC000029566376	562034494	/nfs/dbraw/zinc/03/44/94/562034494.db2.gz	KDLQEDPQOXMFAY-FQEVSTJZSA-N	1	0	502.597	-0.098	1	10		KBCFRO
CC1=C[C@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)C(=O)NCc2ccc(C(N)=O)cc2)N2C(=O)[C@@](N)(Cc3ccccc3)C(=O)N2C1	ZINC000036107580	562047148	/nfs/dbraw/zinc/04/71/48/562047148.db2.gz	SHMGKPFIDDFOGN-BKZGZDJESA-N	1	0	603.680	-0.561	1	10		KBCFRO
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	562684323	/nfs/dbraw/zinc/68/43/23/562684323.db2.gz	PMXNIFYJIZRANG-ZMMQACGGSA-N	1	0	731.704	-0.247	1	10		KBCFRO
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	562684334	/nfs/dbraw/zinc/68/43/34/562684334.db2.gz	PMXNIFYJIZRANG-QDUNHGGXSA-N	1	0	731.704	-0.247	1	10		KBCFRO
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	562684328	/nfs/dbraw/zinc/68/43/28/562684328.db2.gz	PMXNIFYJIZRANG-LRZIWZPHSA-N	1	0	731.704	-0.247	1	10		KBCFRO
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	562684326	/nfs/dbraw/zinc/68/43/26/562684326.db2.gz	PMXNIFYJIZRANG-NKTJTTRLSA-N	1	0	731.704	-0.247	1	10		KBCFRO
CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc(N)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O	ZINC000049888862	562691531	/nfs/dbraw/zinc/69/15/31/562691531.db2.gz	JRFFLTFJJPSALV-FKWFRFQNSA-N	1	0	700.805	-0.791	1	10		KBCFRO
C[C@@H](O)[C@H](Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O)C(=O)N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000072132830	562726953	/nfs/dbraw/zinc/72/69/53/562726953.db2.gz	APWBALZVDXYJOZ-NMIDTGSNSA-N	1	0	722.800	-0.234	1	10		KBCFRO
C[C@@H](O)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O)C(=O)[O-]	ZINC000072132831	562726943	/nfs/dbraw/zinc/72/69/43/562726943.db2.gz	XUHLCMVXISUNGB-NMIDTGSNSA-N	1	0	722.800	-0.234	1	10		KBCFRO
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	562751938	/nfs/dbraw/zinc/75/19/38/562751938.db2.gz	UONWOFLMKIUIRZ-XLIKFSOKSA-N	1	0	666.780	-0.133	1	10		KBCFRO
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	291631967	/nfs/dbraw/zinc/63/19/67/291631967.db2.gz	SWLWFOGXASJYPF-RSUBKUIFSA-N	1	0	515.515	-0.178	1	10	biogenic,in-vitro	KBCFRO
C[C@@H](O)[C@H](NC(=O)[C@H](CCCCNC(=O)[C@H](C)[NH3+])NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O)C(=O)[O-]	ZINC000095547890	562758954	/nfs/dbraw/zinc/75/89/54/562758954.db2.gz	OBZDCXQUKJVRCE-DHKVTKRTSA-N	1	0	793.879	-0.729	1	10		KBCFRO
CC(C)[C@H]([NH3+])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	562758958	/nfs/dbraw/zinc/75/89/58/562758958.db2.gz	OIGZEODUZCUYQN-WNLTXSQESA-N	1	0	821.933	-0.093	1	10		KBCFRO
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](c2ccccc2O)N1)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	ZINC000095548705	562759416	/nfs/dbraw/zinc/75/94/16/562759416.db2.gz	COVHZOULUFTKLG-UBGIYFBASA-N	1	0	817.949	-0.464	1	10		KBCFRO
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]([NH2+]CCCN2C(=O)C[C@@H](SC[C@H]([NH3+])C(=O)[O-])C2=O)[C@H](O)[C@H](C)O1	ZINC000095612768	562785800	/nfs/dbraw/zinc/78/58/00/562785800.db2.gz	ZEJPOINQPZFTGT-XCLLQGBJSA-N	1	0	801.824	-0.705	1	10		KBCFRO
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	562825187	/nfs/dbraw/zinc/82/51/87/562825187.db2.gz	XVXGYZFARCOVHS-CZXJYEEASA-N	1	0	513.499	-0.007	1	10		KBCFRO
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]([NH2+]CCCN2C(=O)C[C@H](SC[C@H]([NH3+])C(=O)[O-])C2=O)[C@H](O)[C@H](C)O1	ZINC000150549447	562844527	/nfs/dbraw/zinc/84/45/27/562844527.db2.gz	ZEJPOINQPZFTGT-HEARFEFSSA-N	1	0	801.824	-0.705	1	10		KBCFRO
COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCNC(=O)Cn3c(=O)n(C)c(=O)c4c3nc3c(c(=O)n(C)c(=O)n3C)[n+]4[O-])c2c1	ZINC000150616419	562848808	/nfs/dbraw/zinc/84/88/08/562848808.db2.gz	LFMBAQCARPEGEG-UHFFFAOYSA-N	1	0	648.036	-0.129	1	10		KBCFRO
CC1=C[C@H](C(=O)N[C@H](CCCC[NH3+])C(=O)C(=O)NCc2ccc(C(N)=O)cc2)N2C(=O)[C@@](N)(Cc3ccccc3)C(=O)N2C1	ZINC000169323817	562857200	/nfs/dbraw/zinc/85/72/00/562857200.db2.gz	SHMGKPFIDDFOGN-OVMXQCPESA-N	1	0	603.680	-0.561	1	10		KBCFRO
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	562859180	/nfs/dbraw/zinc/85/91/80/562859180.db2.gz	AGECDTWRRYGUDY-FHRHSTJFSA-N	1	0	528.514	-0.075	1	10		KBCFRO
CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)C[NH3+])[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O	ZINC000169360595	562864160	/nfs/dbraw/zinc/86/41/60/562864160.db2.gz	GXBSMKZSEZNUQN-ZUJKDBFBSA-N	1	0	570.551	-0.158	1	10		KBCFRO
CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(NCC[NH+]2CCN(c4ccc(OC)cc4)CC2)nc3N)[C@H](O)[C@@H]1O	ZINC000299862262	562893517	/nfs/dbraw/zinc/89/35/17/562893517.db2.gz	MVIMKMKGSXJLAG-CMCWBKRRSA-N	1	0	541.613	-0.594	1	10		KBCFRO
CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(NCC[NH+]2CCN(c4ccc(OCCOC)cc4)CC2)nc3N)[C@H](O)[C@@H]1O	ZINC000299865532	562894429	/nfs/dbraw/zinc/89/44/29/562894429.db2.gz	UFKWKIGRCPIVAD-IMIIHFCZSA-N	1	0	585.666	-0.577	1	10		KBCFRO