smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C(/C=C/c1ccc(O)c(O)c1)NCCC[NH2+]CCCC[NH2+]CCCNC(=O)/C=C/c1ccc(O)c(O)c1	ZINC000013763966	561728284	/nfs/dbraw/zinc/72/82/84/561728284.db2.gz	HGMBIIQVEHVUHL-MKICQXMISA-N	2	0	526.634	2.208	1	10		KECFRP
C[N+]1(CCC(=O)Nc2ccc(NC(=O)CC[N+]3(C)CCOCC3)c3c2C(=O)c2ccccc2C3=O)CCOCC1	ZINC000026971790	561830614	/nfs/dbraw/zinc/83/06/14/561830614.db2.gz	IKXSVFYMEADHFE-UHFFFAOYSA-P	2	0	550.656	2.073	1	10		KECFRP
C[N+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2ccc(NC(=O)CC[N+]4(C)CCOCC4)cc2C3=O)CCOCC1	ZINC000026976984	561831028	/nfs/dbraw/zinc/83/10/28/561831028.db2.gz	UPRJRAXFBGESHJ-UHFFFAOYSA-P	2	0	550.656	2.073	1	10		KECFRP
C[N+]1(CCC(=O)Nc2cccc3c2C(=O)c2cccc(NC(=O)CC[N+]4(C)CCOCC4)c2C3=O)CCOCC1	ZINC000027526374	561866307	/nfs/dbraw/zinc/86/63/07/561866307.db2.gz	UVXZYPRCYXKDII-UHFFFAOYSA-P	2	0	550.656	2.073	1	10		KECFRP
C[N+]1(CCC(=O)Nc2cccc3c2C(=O)c2c(NC(=O)CC[N+]4(C)CCOCC4)cccc2C3=O)CCOCC1	ZINC000027552048	561868149	/nfs/dbraw/zinc/86/81/49/561868149.db2.gz	YLGYWTKAOFCPTK-UHFFFAOYSA-P	2	0	550.656	2.073	1	10		KECFRP
COc1cc2c3c(n(CCC[NH2+]CCCNCCC[NH3+])c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2	ZINC000027642833	561875560	/nfs/dbraw/zinc/87/55/60/561875560.db2.gz	QXJYSBKQTZLMCT-UHFFFAOYSA-N	2	0	522.602	2.267	1	10		KECFRP
COc1cc2c3c(n(CCC[NH2+]CCC[NH2+]CCCNCCC[NH3+])c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2	ZINC000027649789	561876421	/nfs/dbraw/zinc/87/64/21/561876421.db2.gz	QUJZLISDHBTLIW-UHFFFAOYSA-N	3	0	579.698	2.247	1	10		KECFRP
CN(C)C(=[NH2+])NC1=NC(=O)C(=Cc2ccc(N3CCC([NH2+]C[C@H](O)COc4ccc(O)cc4)CC3)cc2)S1	ZINC000028100070	561901334	/nfs/dbraw/zinc/90/13/34/561901334.db2.gz	WYEDYMVEMZLAMY-IOOSODASSA-N	2	0	538.674	2.447	1	10		KECFRP
CN(C)C(=[NH2+])NC1=NC(=O)C(=Cc2ccc(N3CCC([NH2+]C[C@H](O)COc4ccc(O)c5c4CCC(=O)N5)CC3)cc2)S1	ZINC000028101941	561901622	/nfs/dbraw/zinc/90/16/22/561901622.db2.gz	DNHMCICLDPXBHZ-BABSMXRMSA-N	2	0	607.737	2.331	1	10		KECFRP
CN(C)C(=[NH2+])NC1=NC(=O)C(=Cc2ccc(N3CCC([NH2+]C[C@H](O)c4ccc(O)c(NS(C)(=O)=O)c4)CC3)cc2)S1	ZINC000028105867	561902183	/nfs/dbraw/zinc/90/21/83/561902183.db2.gz	ZXLPWBPSPFVQCK-UGZUYNBGSA-N	2	0	601.755	2.112	1	10		KECFRP
NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)NCC(=O)NCCCCCCCC(=O)Nc1c2ccccc2nc2ccccc21	ZINC000028713327	561953853	/nfs/dbraw/zinc/95/38/53/561953853.db2.gz	PLTOKUBFWONQPI-QFIPXVFZSA-N	2	0	548.692	2.490	1	10		KECFRP
NC(=[NH2+])NCCC[C@@H]([NH3+])C(=O)NCC(=O)NCCCCCCCC(=O)Nc1c2ccccc2nc2ccccc21	ZINC000028713328	561953872	/nfs/dbraw/zinc/95/38/72/561953872.db2.gz	PLTOKUBFWONQPI-JOCHJYFZSA-N	2	0	548.692	2.490	1	10		KECFRP
[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)NCCNc1ccc(NCCNC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)c2c1C(=O)c1ccccc1C2=O	ZINC000029131295	562002992	/nfs/dbraw/zinc/00/29/92/562002992.db2.gz	GFQUCTRRFSKMTR-NSOVKSMOSA-N	2	0	650.736	2.069	1	10		KECFRP
C[N+](C)(C)Cc1cc(CCC(=O)NCCNC(=O)CCc2ccc(O)c(C[N+](C)(C)C)c2)ccc1O	ZINC000040776206	562079635	/nfs/dbraw/zinc/07/96/35/562079635.db2.gz	SXDVDCXKJDRIFF-UHFFFAOYSA-P	2	0	500.684	2.308	1	10		KECFRP
CC[C@H](C)[C@H]([NH3+])C(=O)NCCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCNC(=O)[C@@H]([NH3+])[C@@H](C)CC)cc1C2=O	ZINC000044361492	562655711	/nfs/dbraw/zinc/65/57/11/562655711.db2.gz	GZSRYXFEOPUBAT-LZDLRQINSA-N	2	0	606.724	2.098	1	10		KECFRP
[NH3+][C@@H](Cc1ccccc1)C(=O)NCCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCNC(=O)[C@@H]([NH3+])Cc3ccccc3)cc1C2=O	ZINC000049833370	562687732	/nfs/dbraw/zinc/68/77/32/562687732.db2.gz	VNFAEYOJEMFPBE-ACHIHNKUSA-N	2	0	674.758	2.492	1	10		KECFRP
[NH3+][C@@H](Cc1ccccc1)C(=O)NCCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCNC(=O)[C@@H]([NH3+])Cc3ccccc3)ccc1C2=O	ZINC000049888740	562691417	/nfs/dbraw/zinc/69/14/17/562691417.db2.gz	PLOZSLKKRWCTBF-ACHIHNKUSA-N	2	0	674.758	2.492	1	10		KECFRP
CC[C@H](C)[C@H]([NH3+])C(=O)NCCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCNC(=O)[C@@H]([NH3+])[C@@H](C)CC)ccc1C2=O	ZINC000049889449	562692085	/nfs/dbraw/zinc/69/20/85/562692085.db2.gz	UMAFERSFIRHCQL-LZDLRQINSA-N	2	0	606.724	2.098	1	10		KECFRP
C[NH+]1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCC[NH3+])CC4)c2)CC1	ZINC000071317885	562718365	/nfs/dbraw/zinc/71/83/65/562718365.db2.gz	YALDCBLTYPJUTR-UHFFFAOYSA-N	2	0	545.570	2.280	1	10		KECFRP
CCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)c1ccc(C=C2SC(=S)N(c3ccccc3)C2=O)cc1)C(N)=O	ZINC000096937956	562804380	/nfs/dbraw/zinc/80/43/80/562804380.db2.gz	OJPUUCLHIWNQPY-GWPRTIGVSA-N	2	0	737.953	2.228	1	10		KECFRP
CCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)c1ccc(C=C2SC(=S)N(c3ccc(OC)cc3)C2=O)cc1)C(N)=O	ZINC000096937958	562804369	/nfs/dbraw/zinc/80/43/69/562804369.db2.gz	ZCGOISVPZRONPW-KWGJCFFGSA-N	2	0	767.979	2.237	1	10		KECFRP
CCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)c1ccc(C=C2SC(=S)N(c3ccc(F)cc3)C2=O)cc1)C(N)=O	ZINC000096937959	562804386	/nfs/dbraw/zinc/80/43/86/562804386.db2.gz	DDKVCYNHWVXKPK-PCILOFRHSA-N	2	0	755.943	2.367	1	10		KECFRP
CCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)c1ccc(C=C2SC(=S)N(Cc3ccccc3)C2=O)cc1)C(N)=O	ZINC000096937961	562804383	/nfs/dbraw/zinc/80/43/83/562804383.db2.gz	FHTFGLYOMFIECU-KWGJCFFGSA-N	2	0	751.980	2.224	1	10		KECFRP
CCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)c1ccc(C=C2SC(=S)N(Cc3ccc(OC)cc3)C2=O)cc1)C(N)=O	ZINC000096937963	562804399	/nfs/dbraw/zinc/80/43/99/562804399.db2.gz	YMHFCJUACTWNJD-TZBNLSNDSA-N	2	0	782.006	2.232	1	10		KECFRP
CCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)c1ccc(C=C2SC(=S)N(Cc3ccc(F)cc3)C2=O)cc1)C(N)=O	ZINC000096937964	562804398	/nfs/dbraw/zinc/80/43/98/562804398.db2.gz	GIHNWUUWLHSPCV-MYUTVYAHSA-N	2	0	769.970	2.363	1	10		KECFRP
CCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)c1ccc(C=C2SC(=S)N(CCc3ccccc3)C2=O)cc1)C(N)=O	ZINC000096937966	562804389	/nfs/dbraw/zinc/80/43/89/562804389.db2.gz	MBCIUACMJJIVEQ-FMYWBBCFSA-N	2	0	766.007	2.266	1	10		KECFRP
CCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)c1ccc(C=C2SC(=S)N(C3CCCCC3)C2=O)cc1)C(N)=O	ZINC000096937977	562804392	/nfs/dbraw/zinc/80/43/92/562804392.db2.gz	UNBVPCXNAKFXDA-GWPRTIGVSA-N	2	0	744.001	2.356	1	10		KECFRP
CC(=O)NCCC[NH2+]CCC[NH2+]CCCNC(=O)c1cccc2c(NCCCCNc3nc(N)[nH+]c(N)n3)c3ccccc3[nH+]c12	ZINC000103225171	562817644	/nfs/dbraw/zinc/81/76/44/562817644.db2.gz	FEMYXBPUBNBDBZ-UHFFFAOYSA-N	4	0	630.802	2.257	1	10		KECFRP
COCCOCCOCCC[NH2+]CCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CC[NH2+]CCCOCCOCCOC)cc1C2=O	ZINC000473243891	562904772	/nfs/dbraw/zinc/90/47/72/562904772.db2.gz	FBIAZJDNJCDBMK-UHFFFAOYSA-N	2	0	700.830	2.438	1	10		KECFRP
COCCOCCC[NH2+]CCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CC[NH2+]CCCOCCOC)cc1C2=O	ZINC000473243953	562904777	/nfs/dbraw/zinc/90/47/77/562904777.db2.gz	GGUUFRIHHBOZBG-UHFFFAOYSA-N	2	0	612.724	2.405	1	10		KECFRP
COCCC[NH2+]CCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CC[NH2+]CCCOC)cc1C2=O	ZINC000473244466	562904808	/nfs/dbraw/zinc/90/48/08/562904808.db2.gz	LLSUDNUDYADMHZ-UHFFFAOYSA-N	2	0	524.618	2.371	1	10		KECFRP
[NH3+]C[C@H]1CC[C@H](C(=O)NCC(=O)Nc2ccc3c(c2)C(=O)c2ccc(NC(=O)CNC(=O)[C@H]4CC[C@H](C[NH3+])CC4)cc2C3=O)CC1	ZINC000653722056	562908807	/nfs/dbraw/zinc/90/88/07/562908807.db2.gz	SBDNXPJWVWMOMS-CHDDOINTSA-N	2	0	630.746	2.102	1	10		KECFRP