smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NS(=O)(=O)CC[C@H]([NH3+])[C@@H](S)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	ZINC000027561368	561870735	/nfs/dbraw/zinc/87/07/35/561870735.db2.gz	KUYOUTPLMDMUJP-LUKYLMHMSA-N	1	2	528.613	-1.741	1	30		KAEFLO
NS(=O)(=O)CC[C@H]([NH3+])[C@@H](S)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	ZINC000027561368	561870733	/nfs/dbraw/zinc/87/07/33/561870733.db2.gz	KUYOUTPLMDMUJP-LUKYLMHMSA-N	1	2	528.613	-1.741	1	30		KAEFLO
NS(=O)(=O)CC[C@H]([NH3+])[C@H](S)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	ZINC000027561755	561870871	/nfs/dbraw/zinc/87/08/71/561870871.db2.gz	KUYOUTPLMDMUJP-QAETUUGQSA-N	1	2	528.613	-1.741	1	30		KAEFLO
NS(=O)(=O)CC[C@H]([NH3+])[C@H](S)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	ZINC000027561755	561870870	/nfs/dbraw/zinc/87/08/70/561870870.db2.gz	KUYOUTPLMDMUJP-QAETUUGQSA-N	1	2	528.613	-1.741	1	30		KAEFLO
CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)OC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)[O-])[C@@H](C)O	ZINC000029395442	562018389	/nfs/dbraw/zinc/01/83/89/562018389.db2.gz	VHGVBIFULBXYGR-UEHMALFGSA-N	1	2	649.746	-1.301	1	30		KAEFLO
NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)OC[C@H]1OC[C@@H](n2cnc3c2ncnc3N)C[C@@H]1O	ZINC000040972367	562086932	/nfs/dbraw/zinc/08/69/32/562086932.db2.gz	UEKKCMBFIDJSLN-FIQHERPVSA-N	1	2	500.542	-2.092	1	30		KAEFLO
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H]([NH3+])[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000043532313	562649372	/nfs/dbraw/zinc/64/93/72/562649372.db2.gz	PTPUCXITLZRKFR-DOZDZGCYSA-N	1	2	619.745	-1.097	1	30		KAEFLO
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H]([NH3+])[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000043532313	562649371	/nfs/dbraw/zinc/64/93/71/562649371.db2.gz	PTPUCXITLZRKFR-DOZDZGCYSA-N	1	2	619.745	-1.097	1	30		KAEFLO
CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[N-]S(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000044388137	562656287	/nfs/dbraw/zinc/65/62/87/562656287.db2.gz	UTASHOQRMPLUJE-ZCPZHAPWSA-N	1	2	587.660	-1.767	1	30		KAEFLO
NC(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CS)C(=O)[O-]	ZINC000049938370	562695199	/nfs/dbraw/zinc/69/51/99/562695199.db2.gz	UMNQANYFRLLLGO-ATIWLJMLSA-N	1	2	643.724	-3.508	1	30		KAEFLO
NC(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CS)C(=O)[O-]	ZINC000049938370	562695198	/nfs/dbraw/zinc/69/51/98/562695198.db2.gz	UMNQANYFRLLLGO-ATIWLJMLSA-N	1	2	643.724	-3.508	1	30		KAEFLO
CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)Cc1c[nH]c[nH+]1)C(C)C	ZINC000073198625	562735790	/nfs/dbraw/zinc/73/57/90/562735790.db2.gz	AEYIBAPLFDNVGD-JMMIECQRSA-N	1	2	551.645	-1.691	1	30		KAEFLO
CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)Cc1c[nH+]c[nH]1)C(C)C	ZINC000073198625	562735789	/nfs/dbraw/zinc/73/57/89/562735789.db2.gz	AEYIBAPLFDNVGD-JMMIECQRSA-N	1	2	551.645	-1.691	1	30		KAEFLO
CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)Cc1c[nH]c[nH+]1)C(C)C	ZINC000073198626	562735732	/nfs/dbraw/zinc/73/57/32/562735732.db2.gz	RAGGAKACRGQVDL-KELSAIANSA-N	1	2	585.662	-1.494	1	30		KAEFLO
CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)Cc1c[nH+]c[nH]1)C(C)C	ZINC000073198626	562735731	/nfs/dbraw/zinc/73/57/31/562735731.db2.gz	RAGGAKACRGQVDL-KELSAIANSA-N	1	2	585.662	-1.494	1	30		KAEFLO
CSCC[C@@H]([NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)[O-]	ZINC000095541555	562756218	/nfs/dbraw/zinc/75/62/18/562756218.db2.gz	HANIEMUKDHKKPT-RYWAYVEBSA-N	1	2	775.890	-2.666	1	30		KAEFLO
CSCC[C@@H]([NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)[O-]	ZINC000095541555	562756217	/nfs/dbraw/zinc/75/62/17/562756217.db2.gz	HANIEMUKDHKKPT-RYWAYVEBSA-N	1	2	775.890	-2.666	1	30		KAEFLO
CC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O	ZINC000095610176	562784242	/nfs/dbraw/zinc/78/42/42/562784242.db2.gz	IBSSPYAGEMWLBR-NRQMHRBESA-N	1	2	814.905	-1.234	1	30		KAEFLO
CC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O	ZINC000095610176	562784241	/nfs/dbraw/zinc/78/42/41/562784241.db2.gz	IBSSPYAGEMWLBR-NRQMHRBESA-N	1	2	814.905	-1.234	1	30		KAEFLO
CN(C)c1cc(NC(=O)C[NH3+])c(O)c2c1C[C@@H]1C[C@@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O	ZINC000101228829	562810037	/nfs/dbraw/zinc/81/00/37/562810037.db2.gz	DVBFWKSDMBPLND-AFNFMGDBSA-N	1	2	529.550	-1.073	1	30		KAEFLO
CN(C)c1cc(NC(=O)C[NH3+])c(O)c2c1C[C@H]1C[C@@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O	ZINC000101228832	562810040	/nfs/dbraw/zinc/81/00/40/562810040.db2.gz	DVBFWKSDMBPLND-ZZIKGRNJSA-N	1	2	529.550	-1.073	1	30		KAEFLO
CN(C)c1cc(NC(=O)C[NH3+])c(O)c2c1C[C@@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O	ZINC000101228837	562810051	/nfs/dbraw/zinc/81/00/51/562810051.db2.gz	DVBFWKSDMBPLND-IIAITADPSA-N	1	2	529.550	-1.073	1	30		KAEFLO
CN(C)c1cc(NC(=O)C[NH3+])c(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O	ZINC000101228841	562810031	/nfs/dbraw/zinc/81/00/31/562810031.db2.gz	DVBFWKSDMBPLND-DQNUIZSNSA-N	1	2	529.550	-1.073	1	30		KAEFLO
COc1ccc2c(c1)C(=O)N(C[C@]1(C#Cc3c[nH+]c(N4CCC5(CC4)NC(=O)NC5=O)nc3N)NC(=O)NC1=O)C2	ZINC000167624027	562851003	/nfs/dbraw/zinc/85/10/03/562851003.db2.gz	NNNINAVNASMUPH-SANMLTNESA-N	1	2	559.543	-1.169	1	30		KAEFLO
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3c[nH+]c(N4CCC5(CC4)NC(=O)NC5=O)nc3N)NC(=O)NC1=O)C2	ZINC000167624140	562851012	/nfs/dbraw/zinc/85/10/12/562851012.db2.gz	NNNINAVNASMUPH-AREMUKBSSA-N	1	2	559.543	-1.169	1	30		KAEFLO
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)[C@H](C(C)C)n3cc(CCO)nn3)CC2)[nH+]1	ZINC000008690246	561707680	/nfs/dbraw/zinc/70/76/80/561707680.db2.gz	TVMYELFKWURHIG-HKBQPEDESA-N	1	2	782.908	-1.886	3	30		KAEFLO
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](C(C)C)n3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)Cn3cc(CCO)nn3)CC2)[nH+]1	ZINC000008690246	561707677	/nfs/dbraw/zinc/70/76/77/561707677.db2.gz	TVMYELFKWURHIG-HKBQPEDESA-N	1	2	782.908	-1.886	3	30		KAEFLO
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(C[C@H](C)O)nn3)CC2)nc(N2CCOCC2)[nH+]1	ZINC000008690247	561707737	/nfs/dbraw/zinc/70/77/37/561707737.db2.gz	PGYLTJWOMZBOCB-QFIPXVFZSA-N	1	2	602.697	-1.333	3	30		KAEFLO
C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)Cn3cc(C[C@H](C)O)nn3)CC2)[nH+]1	ZINC000008690247	561707735	/nfs/dbraw/zinc/70/77/35/561707735.db2.gz	PGYLTJWOMZBOCB-QFIPXVFZSA-N	1	2	602.697	-1.333	3	30		KAEFLO
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(C[C@@H](C)O)nn3)CC2)nc(N2CCOCC2)[nH+]1	ZINC000008690248	561707771	/nfs/dbraw/zinc/70/77/71/561707771.db2.gz	PGYLTJWOMZBOCB-JOCHJYFZSA-N	1	2	602.697	-1.333	3	30		KAEFLO
C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)Cn3cc(C[C@@H](C)O)nn3)CC2)[nH+]1	ZINC000008690248	561707769	/nfs/dbraw/zinc/70/77/69/561707769.db2.gz	PGYLTJWOMZBOCB-JOCHJYFZSA-N	1	2	602.697	-1.333	3	30		KAEFLO
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(C[C@H](C)O)nn3)CC2)nc(N2CCN(C(=O)Cn3cc(C[C@@H](C)O)nn3)CC2)[nH+]1	ZINC000008690255	561707845	/nfs/dbraw/zinc/70/78/45/561707845.db2.gz	FBBKUYCOUMUVQW-MKPDMIMOSA-N	1	2	768.881	-2.306	3	30		KAEFLO
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(C[C@@H](C)O)nn3)CC2)nc(N2CCN(C(=O)Cn3cc(C[C@H](C)O)nn3)CC2)[nH+]1	ZINC000008690255	561707844	/nfs/dbraw/zinc/70/78/44/561707844.db2.gz	FBBKUYCOUMUVQW-MKPDMIMOSA-N	1	2	768.881	-2.306	3	30		KAEFLO
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(C[C@H](C)O)nn3)CC2)[nH+]c(N2CCN(C(=O)Cn3cc(C[C@H](C)O)nn3)CC2)n1	ZINC000008690256	561707824	/nfs/dbraw/zinc/70/78/24/561707824.db2.gz	FBBKUYCOUMUVQW-SVBPBHIXSA-N	1	2	768.881	-2.306	3	30		KAEFLO
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(C[C@@H](C)O)nn3)CC2)[nH+]c(N2CCN(C(=O)Cn3cc(C[C@@H](C)O)nn3)CC2)n1	ZINC000008755688	561708264	/nfs/dbraw/zinc/70/82/64/561708264.db2.gz	FBBKUYCOUMUVQW-KAYWLYCHSA-N	1	2	768.881	-2.306	3	30		KAEFLO
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCO)nn3)CC2)[nH+]c(N2CCN(C(=O)Cn3cc(CCO)nn3)CC2)n1	ZINC000072138202	562728709	/nfs/dbraw/zinc/72/87/09/562728709.db2.gz	AUBPKGGBDDBMOV-UHFFFAOYSA-N	1	2	740.827	-3.083	3	30		KAEFLO
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)Cn3cc(C[C@H](C)O)nn3)CC2)[nH+]1	ZINC000095548167	562759167	/nfs/dbraw/zinc/75/91/67/562759167.db2.gz	QGYXMWHFUBMWPI-SANMLTNESA-N	1	2	754.854	-2.695	3	30		KAEFLO
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(C[C@H](C)O)nn3)CC2)nc(N2CCN(C(=O)Cn3cc(CCO)nn3)CC2)[nH+]1	ZINC000095548167	562759166	/nfs/dbraw/zinc/75/91/66/562759166.db2.gz	QGYXMWHFUBMWPI-SANMLTNESA-N	1	2	754.854	-2.695	3	30		KAEFLO
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)Cn3cc(C[C@@H](C)O)nn3)CC2)[nH+]1	ZINC000095548168	562759146	/nfs/dbraw/zinc/75/91/46/562759146.db2.gz	QGYXMWHFUBMWPI-AREMUKBSSA-N	1	2	754.854	-2.695	3	30		KAEFLO
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(C[C@@H](C)O)nn3)CC2)nc(N2CCN(C(=O)Cn3cc(CCO)nn3)CC2)[nH+]1	ZINC000095548168	562759145	/nfs/dbraw/zinc/75/91/45/562759145.db2.gz	QGYXMWHFUBMWPI-AREMUKBSSA-N	1	2	754.854	-2.695	3	30		KAEFLO
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCCC[NH3+])nn3)CC2)nc(N2CCN(C(=O)[C@H](C)n3cc(CCC(=O)[O-])nn3)CC2)[nH+]1	ZINC000095564679	562764400	/nfs/dbraw/zinc/76/44/00/562764400.db2.gz	YUPHJMLTBVRCAG-NDEPHWFRSA-N	1	2	809.934	-1.293	3	30		KAEFLO
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](C)n3cc(CCC(=O)[O-])nn3)CC2)nc(N2CCN(C(=O)Cn3cc(CCCC[NH3+])nn3)CC2)[nH+]1	ZINC000095564679	562764399	/nfs/dbraw/zinc/76/43/99/562764399.db2.gz	YUPHJMLTBVRCAG-NDEPHWFRSA-N	1	2	809.934	-1.293	3	30		KAEFLO