smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
[NH3+]CCCC[C@@H]([NH3+])C(=O)NCCNc1ccc(NCCNC(=O)[C@H]([NH3+])CCCC[NH3+])c2c1C(=O)c1ccccc1C2=O	ZINC000005542818	561696342	/nfs/dbraw/zinc/69/63/42/561696342.db2.gz	ZOMIQYFGCVAWSW-FGZHOGPDSA-N	4	0	580.734	0.431	1	10		KCCFRP
[NH3+]CCCC[C@@H]([NH3+])C(=O)NCCNc1ccc(NCCNC(=O)[C@@H]([NH3+])CCCC[NH3+])c2c1C(=O)c1ccccc1C2=O	ZINC000005542822	561696348	/nfs/dbraw/zinc/69/63/48/561696348.db2.gz	ZOMIQYFGCVAWSW-SZPZYZBQSA-N	4	0	580.734	0.431	1	10		KCCFRP
[NH3+]CCCC[C@H]([NH3+])C(=O)NCCNc1ccc(NCCNC(=O)[C@@H]([NH3+])CCCC[NH3+])c2c1C(=O)c1ccccc1C2=O	ZINC000005542828	561696266	/nfs/dbraw/zinc/69/62/66/561696266.db2.gz	ZOMIQYFGCVAWSW-VXKWHMMOSA-N	4	0	580.734	0.431	1	10		KCCFRP
O=C(CCN1CC[NH+](CCO)CC1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN3CC[NH+](CCO)CC3)cc1C2=O	ZINC000026970661	561830298	/nfs/dbraw/zinc/83/02/98/561830298.db2.gz	HEAAAMYGHSPRHM-UHFFFAOYSA-N	2	0	606.724	0.339	1	10		KCCFRP
[NH3+][C@@H]1C[C@H]([NH3+])CN(c2nc(Nc3ccc(NC(=O)c4cccc(O)c4O)cc3)nc(N3C[C@H]([NH3+])C[C@H]([NH3+])C3)n2)C1	ZINC000028604504	561940660	/nfs/dbraw/zinc/94/06/60/561940660.db2.gz	KMDCDFWMSCCRDK-WNKDZCFJSA-N	4	0	549.640	0.008	1	10		KCCFRP
O=C1c2ccccc2C(=O)c2c(NCCC[NH+](CCO)CCO)ccc(NCCC[NH+](CCO)CCO)c21	ZINC000029546563	562029958	/nfs/dbraw/zinc/02/99/58/562029958.db2.gz	FCEQXEPJANMTHA-UHFFFAOYSA-N	2	0	528.650	0.639	1	10		KCCFRP
C[C@H]([NH3+])C(=O)NCCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCNC(=O)[C@H](C)[NH3+])cc1C2=O	ZINC000040860984	562080699	/nfs/dbraw/zinc/08/06/99/562080699.db2.gz	JDMOZUMYYLCUEW-KBPBESRZSA-N	2	0	522.562	0.046	1	10		KCCFRP
O=C(CCN1CC[NH2+]CC1)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCN3CC[NH2+]CC3)ccc1C2=O	ZINC000040936340	562085259	/nfs/dbraw/zinc/08/52/59/562085259.db2.gz	NXAKQSOMJQXBST-UHFFFAOYSA-N	2	0	518.618	0.930	1	10	in-vivo	KCCFRP
[NH3+][C@@H]1C[C@H]([NH3+])CN(c2nc(Nc3cccc(NC(=O)c4cccc(O)c4O)c3)nc(N3C[C@H]([NH3+])C[C@H]([NH3+])C3)n2)C1	ZINC000043543872	562649491	/nfs/dbraw/zinc/64/94/91/562649491.db2.gz	PAFZJXMRYXSYKI-WNKDZCFJSA-N	4	0	549.640	0.008	1	10		KCCFRP
CC[C@H](C)[C@H]([NH3+])C(=O)NCCNC(=O)c1ccc2c(c1)C(=O)c1ccc(C(=O)NCCNC(=O)[C@@H]([NH3+])[C@@H](C)CC)cc1C2=O	ZINC000044281151	562653067	/nfs/dbraw/zinc/65/30/67/562653067.db2.gz	PSCJOMLEFYDDBP-JZWJADFXSA-N	2	0	606.724	0.901	1	10		KCCFRP
CC[C@H](C)[C@H]([NH3+])C(=O)NCCNC(=O)c1ccc2c(c1)C(=O)c1cc(C(=O)NCCNC(=O)[C@@H]([NH3+])[C@@H](C)CC)ccc1C2=O	ZINC000044305123	562653328	/nfs/dbraw/zinc/65/33/28/562653328.db2.gz	BKXTZIPOBQHMPO-JZWJADFXSA-N	2	0	606.724	0.901	1	10		KCCFRP
CC(C)C[C@H]([NH3+])C(=O)NCCNC(=O)c1ccc2c(c1)C(=O)c1cc(C(=O)NCCNC(=O)[C@@H]([NH3+])CC(C)C)ccc1C2=O	ZINC000044351536	562654735	/nfs/dbraw/zinc/65/47/35/562654735.db2.gz	LNZTYEDKYGXILC-UIOOFZCWSA-N	2	0	606.724	0.901	1	10		KCCFRP
[NH3+]CCCC[C@H]([NH3+])C(=O)NCCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCNC(=O)[C@@H]([NH3+])CCCC[NH3+])cc1C2=O	ZINC000044351546	562654748	/nfs/dbraw/zinc/65/47/48/562654748.db2.gz	LLWCZKJYRRFFEA-UIOOFZCWSA-N	4	0	636.754	0.264	1	10		KCCFRP
CC(C)[C@H]([NH3+])C(=O)NCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CNC(=O)[C@@H]([NH3+])C(C)C)cc1C2=O	ZINC000044406316	562656835	/nfs/dbraw/zinc/65/68/35/562656835.db2.gz	FMNQZFNPAISLBL-ZEQRLZLVSA-N	2	0	550.616	0.538	1	10		KCCFRP
NC(=[NH2+])c1cccc(C[C@H](NS(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)C(=O)N2CCC(C(=O)NCC[NH3+])CC2)c1	ZINC000070463549	562716360	/nfs/dbraw/zinc/71/63/60/562716360.db2.gz	ONGKRKOCNOAMPQ-MHZLTWQESA-N	2	0	630.727	0.949	1	10		KCCFRP
NC(=[NH2+])NCCC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)CC1	ZINC000096308806	562796463	/nfs/dbraw/zinc/79/64/63/562796463.db2.gz	BFGMZJACHSZEKY-SANMLTNESA-N	2	0	658.741	0.180	1	10		KCCFRP
NC(=[NH2+])NCCNC(=O)C1CCN(C(=O)[C@H](Cc2cccc(C(N)=[NH2+])c2)NS(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)CC1	ZINC000096308807	562796451	/nfs/dbraw/zinc/79/64/51/562796451.db2.gz	ASERQAPACCCWLA-MHZLTWQESA-N	2	0	672.768	0.474	1	10		KCCFRP
CCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)c1ccc(C=C2SC(=S)N(C)C2=O)cc1)C(N)=O	ZINC000096937971	562804410	/nfs/dbraw/zinc/80/44/10/562804410.db2.gz	SUGJCAJBEVTVAR-FTPPVBHVSA-N	2	0	675.882	0.653	1	10		KCCFRP
CCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)c1ccc(C=C2SC(=S)N(CCO)C2=O)cc1)C(N)=O	ZINC000096938065	562804426	/nfs/dbraw/zinc/80/44/26/562804426.db2.gz	CCAUEIJMTQLNTO-SKHVONHGSA-N	2	0	705.908	0.016	1	10		KCCFRP
CCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)c1ccc(C=C2SC(=S)N(CCOC(C)=O)C2=O)cc1)C(N)=O	ZINC000096938066	562804436	/nfs/dbraw/zinc/80/44/36/562804436.db2.gz	DJIJVWBCVOFFGI-WEYAHOKMSA-N	2	0	747.945	0.587	1	10		KCCFRP
[NH3+]CCCC[C@@H]([NH3+])C(=O)NCCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCNC(=O)[C@H]([NH3+])CCCC[NH3+])cc1C2=O	ZINC000103298888	562824803	/nfs/dbraw/zinc/82/48/03/562824803.db2.gz	LLWCZKJYRRFFEA-CLJLJLNGSA-N	4	0	636.754	0.264	1	10		KCCFRP
[NH3+]CCCC[C@@H]([NH3+])C(=O)NCCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCNC(=O)[C@@H]([NH3+])CCCC[NH3+])cc1C2=O	ZINC000103298889	562824807	/nfs/dbraw/zinc/82/48/07/562824807.db2.gz	LLWCZKJYRRFFEA-WMPKNSHKSA-N	4	0	636.754	0.264	1	10		KCCFRP
[NH3+]CCC(=O)NCCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCNC(=O)CC[NH3+])cc1C2=O	ZINC000103298892	562824796	/nfs/dbraw/zinc/82/47/96/562824796.db2.gz	WQIDWXZTOUEYEK-UHFFFAOYSA-N	2	0	522.562	0.049	1	10		KCCFRP
O=C1c2c(O)ccc(O)c2C(=O)c2c(NCC[NH2+]CCN3CCOCC3)ccc(NCC[NH2+]CCN3CCOCC3)c21	ZINC000111469320	562825455	/nfs/dbraw/zinc/82/54/55/562825455.db2.gz	NAKXJUXKVQXSJX-UHFFFAOYSA-N	2	0	582.702	0.541	1	10		KCCFRP
O=C(CNC(=O)C1CC[NH2+]CC1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CNC(=O)C3CC[NH2+]CC3)cc1C2=O	ZINC000653721354	562908714	/nfs/dbraw/zinc/90/87/14/562908714.db2.gz	BAWIMWBQGCZSSU-UHFFFAOYSA-N	2	0	574.638	0.571	1	10		KCCFRP
Nc1ccc(C[C@H]([NH3+])C(=O)NCC(=O)Nc2ccc3c(c2)C(=O)c2ccc(NC(=O)CNC(=O)[C@@H]([NH3+])Cc4ccc(N)cc4)cc2C3=O)cc1	ZINC000653727955	562909264	/nfs/dbraw/zinc/90/92/64/562909264.db2.gz	YRADYQMUTKCTPC-KYJUHHDHSA-N	2	0	676.734	0.876	1	10		KCCFRP
Nc1ccc(C[C@@H]([NH3+])C(=O)NCC(=O)Nc2ccc3c(c2)C(=O)c2ccc(NC(=O)CNC(=O)[C@H]([NH3+])Cc4ccc(N)cc4)cc2C3=O)cc1	ZINC000653727956	562909286	/nfs/dbraw/zinc/90/92/86/562909286.db2.gz	YRADYQMUTKCTPC-LOYHVIPDSA-N	2	0	676.734	0.876	1	10		KCCFRP
Nc1ccc(C[C@@H]([NH3+])C(=O)NCC(=O)Nc2ccc3c(c2)C(=O)c2ccc(NC(=O)CNC(=O)[C@@H]([NH3+])Cc4ccc(N)cc4)cc2C3=O)cc1	ZINC000653727957	562909276	/nfs/dbraw/zinc/90/92/76/562909276.db2.gz	YRADYQMUTKCTPC-RNPORBBMSA-N	2	0	676.734	0.876	1	10		KCCFRP
C[C@H](NC(=O)CC[NH3+])C(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)[C@H](C)NC(=O)CC[NH3+])cc1C2=O	ZINC000653731211	562909503	/nfs/dbraw/zinc/90/95/03/562909503.db2.gz	KBNIDRNDWOIZMB-KBPBESRZSA-N	2	0	522.562	0.046	1	10		KCCFRP
C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CCCC[NH3+])cc1C2=O	ZINC000653741228	562910229	/nfs/dbraw/zinc/91/02/29/562910229.db2.gz	UOWCTSZLFCPCKG-JZWJADFXSA-N	2	0	636.754	0.261	1	10		KCCFRP
C[C@H](NC(=O)[C@H]([NH3+])CCCC[NH3+])C(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])CCCC[NH3+])cc1C2=O	ZINC000653741232	562910205	/nfs/dbraw/zinc/91/02/05/562910205.db2.gz	UOWCTSZLFCPCKG-NKSQBKDSSA-N	2	0	636.754	0.261	1	10		KCCFRP
C[C@H](NC(=O)[C@H]([NH3+])CCCC[NH3+])C(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)[C@H](C)NC(=O)[C@H]([NH3+])CCCC[NH3+])cc1C2=O	ZINC000653741234	562910213	/nfs/dbraw/zinc/91/02/13/562910213.db2.gz	UOWCTSZLFCPCKG-PWAJYCBGSA-N	2	0	636.754	0.261	1	10		KCCFRP
CN1CCN(C(=O)c2cc3c(o2)c(NCCNC(N)=[NH2+])c2c(c3NCCNC(N)=[NH2+])C(=O)c3ccccc3C2=O)CC1	ZINC000653808745	562913772	/nfs/dbraw/zinc/91/37/72/562913772.db2.gz	KVYGTEVLECNWOZ-UHFFFAOYSA-N	2	0	574.646	0.386	1	10		KCCFRP
CC(C)C[C@@H](CC(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)c1ccc(CN2CC[NH2+]CC2)c(O)c1	ZINC000653864057	562916166	/nfs/dbraw/zinc/91/61/66/562916166.db2.gz	PCUJQESXFBYXJB-AWCRTANDSA-N	2	0	679.867	0.635	1	10		KCCFRP
CC(C)C[C@H](CC(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)c1ccc(CN2CC[NH2+]CC2)c(O)c1	ZINC000653864058	562916154	/nfs/dbraw/zinc/91/61/54/562916154.db2.gz	PCUJQESXFBYXJB-ULNSLHSMSA-N	2	0	679.867	0.635	1	10		KCCFRP
CC(C)C[C@H](CC(=O)N[C@@H](Cc1ccsc1)C(N)=O)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)c1ccc(CN2CC[NH2+]C[C@@H]2C)c(O)c1	ZINC000653866645	562916258	/nfs/dbraw/zinc/91/62/58/562916258.db2.gz	SYRNCZRHVLTIBE-BECWTDFISA-N	2	0	685.896	0.743	1	10		KCCFRP
CC(C)C[C@H](CC(=O)N[C@H](Cc1ccsc1)C(N)=O)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)c1ccc(CN2CC[NH2+]C[C@@H]2C)c(O)c1	ZINC000653866646	562916268	/nfs/dbraw/zinc/91/62/68/562916268.db2.gz	SYRNCZRHVLTIBE-HVLDEAOBSA-N	2	0	685.896	0.743	1	10		KCCFRP
CC(C)C[C@@H](CC(=O)N[C@H](Cc1ccsc1)C(N)=O)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)c1ccc(CN2CC[NH2+]C[C@@H]2C)c(O)c1	ZINC000653866647	562916243	/nfs/dbraw/zinc/91/62/43/562916243.db2.gz	SYRNCZRHVLTIBE-OAHAWELDSA-N	2	0	685.896	0.743	1	10		KCCFRP
CC(C)C[C@@H](CC(=O)N[C@@H](Cc1ccsc1)C(N)=O)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)c1ccc(CN2CC[NH2+]C[C@@H]2C)c(O)c1	ZINC000653866648	562916249	/nfs/dbraw/zinc/91/62/49/562916249.db2.gz	SYRNCZRHVLTIBE-ZYEMSUIVSA-N	2	0	685.896	0.743	1	10		KCCFRP