smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOC(=O)c1csc(C(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC)n1	ZINC000014954670	561747162	/nfs/dbraw/zinc/74/71/62/561747162.db2.gz	LPKAGHKXANUXHY-SBHAEUEKSA-N	1	3	571.704	0.863	1	30		KCEFHO
CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)c1nc2ccc(C(N)=O)cc2s1	ZINC000014954729	561747292	/nfs/dbraw/zinc/74/72/92/561747292.db2.gz	BRWGCIHUFVUAFZ-BDTNDASRSA-N	1	3	592.726	0.938	1	30		KCEFHO
CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)c1nc2ccc(C(N)=O)cc2s1	ZINC000014954734	561747267	/nfs/dbraw/zinc/74/72/67/561747267.db2.gz	BRWGCIHUFVUAFZ-VSKRKVRLSA-N	1	3	592.726	0.938	1	30		KCEFHO
CCC[C@@H](CN[C@@H](CC(C)C)C(N)=O)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc1ccccc1)NC(=O)OCC	ZINC000026184939	561772383	/nfs/dbraw/zinc/77/23/83/561772383.db2.gz	WKKVENFDVXPGQK-ZJZGAYNASA-N	1	3	590.770	0.657	1	30		KCEFHO
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O	ZINC000027407338	561855731	/nfs/dbraw/zinc/85/57/31/561855731.db2.gz	RNHHMOFVNJWJCU-SJSXQSQASA-N	1	3	657.861	0.071	1	30		KCEFHO
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O	ZINC000027410852	561856286	/nfs/dbraw/zinc/85/62/86/561856286.db2.gz	IQSOREDSZMYXIN-OZDPOCAXSA-N	1	3	667.856	0.300	1	30		KCEFHO
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O	ZINC000027413827	561856844	/nfs/dbraw/zinc/85/68/44/561856844.db2.gz	FYIROCVNIDRXQR-KELSAIANSA-N	1	3	686.686	0.453	1	30		KCEFHO
CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O	ZINC000027416989	561857187	/nfs/dbraw/zinc/85/71/87/561857187.db2.gz	VFYQTOSDPSXXJT-KKASSDGMSA-N	1	3	675.851	0.210	1	30		KCEFHO
NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O	ZINC000028477770	561928693	/nfs/dbraw/zinc/92/86/93/561928693.db2.gz	GNPMQYLYNZDELX-MUFAAYGBSA-N	1	3	693.813	0.393	1	30		KCEFHO
COc1ccc(CCNC(=O)C(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]2CCN3CC[C@@](N)(Cc4ccccc4)CN23)cc1	ZINC000028770692	561961292	/nfs/dbraw/zinc/96/12/92/561961292.db2.gz	NAQFSYAUNUEGJW-ZBKIVJSUSA-N	1	3	592.745	0.097	1	30		KCEFHO
NCC(=O)N[C@@H](Cc1ccc(F)cc1)c1nc(C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O)co1	ZINC000029400647	562019558	/nfs/dbraw/zinc/01/95/58/562019558.db2.gz	GONGKTRLLOJHMI-FKBYEOEOSA-N	1	3	615.711	0.265	1	30		KCEFHO
CCCCCCCCCCCC[N@@H+](C)C[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@@H]1C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1	ZINC000036352016	562059481	/nfs/dbraw/zinc/05/94/81/562059481.db2.gz	NWLXVXHTKDOVCV-RUIBFPTKSA-N	1	3	570.728	0.828	1	30		KCEFHO
CCCCCCCCCCCC[N@H+](C)C[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@@H]1C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1	ZINC000036352016	562059480	/nfs/dbraw/zinc/05/94/80/562059480.db2.gz	NWLXVXHTKDOVCV-RUIBFPTKSA-N	1	3	570.728	0.828	1	30		KCEFHO
CCCCCCCCCCCC[NH2+]C[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@@H]1C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1	ZINC000036352017	562059454	/nfs/dbraw/zinc/05/94/54/562059454.db2.gz	IIIFQIZJQZULBZ-CGJGWCQRSA-N	1	3	556.701	0.486	1	30		KCEFHO
CCN(CCNC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)Cc1ccc(O)cc1)CCc1ccc([N+](=O)[O-])cc1	ZINC000043322741	562647713	/nfs/dbraw/zinc/64/77/13/562647713.db2.gz	VPRABELZONDESC-BJKOFHAPSA-N	1	3	556.668	0.389	1	30		KCEFHO
CCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)NCCCC[NH3+]	ZINC000049777936	562680737	/nfs/dbraw/zinc/68/07/37/562680737.db2.gz	RQICBOZUZPPBOA-GSDHBNRESA-N	1	3	617.796	0.751	1	30		KCEFHO
CCCCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)NCCCC[NH3+]	ZINC000049777936	562680736	/nfs/dbraw/zinc/68/07/36/562680736.db2.gz	RQICBOZUZPPBOA-GSDHBNRESA-N	1	3	617.796	0.751	1	30		KCEFHO
NC(=[NH2+])NCCNC(=O)[C@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1cnc[nH]1	ZINC000049938233	562695153	/nfs/dbraw/zinc/69/51/53/562695153.db2.gz	DNDWQJKQEQLRTQ-GOGZTAQTSA-N	1	3	639.761	0.736	1	30		KCEFHO
CN1C(=O)N(C)[C@]2(Oc3c([O-])cc4c(c3C3=C2C(=O)c2c(CC[NH3+])c[nH]c2C3=O)[C@H](O)C[N+]4(C)C)C1=O	ZINC000058580874	562699729	/nfs/dbraw/zinc/69/97/29/562699729.db2.gz	YOXFPJITBOPKPN-YMXBGEKHSA-O	1	3	508.511	0.281	1	30	in-vivo	KCEFHO
NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)N1CCC2(CN(CC(=O)N[C@@H]3CSc4ccccc4N(CC(=O)[O-])C3=O)C(=O)N2CCc2ccccc2)CC1	ZINC000095540735	562755923	/nfs/dbraw/zinc/75/59/23/562755923.db2.gz	HKUWMVZMTPLQQG-OIFRRMEBSA-N	1	3	836.033	0.031	1	30		KCEFHO
CNCC(=O)N[C@@H](Cc1ccc(F)cc1)c1nc(C(=O)N2CCC[C@H](C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc3ccccc3)C(N)=O)C2)cs1	ZINC000095615356	562787254	/nfs/dbraw/zinc/78/72/54/562787254.db2.gz	QENVXMAOMXRFLP-VNNZRSTGSA-N	1	3	750.902	0.505	1	30		KCEFHO
CNCC(=O)N[C@@H](Cc1ccc(F)cc1)c1nc(C(=O)N2CCC[C@@H](C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc3ccccc3)C(N)=O)C2)cs1	ZINC000095615357	562787249	/nfs/dbraw/zinc/78/72/49/562787249.db2.gz	QENVXMAOMXRFLP-DALQOBCZSA-N	1	3	750.902	0.505	1	30		KCEFHO
COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc([C@@H](C[NH3+])N4CC[C@H]([NH3+])C4)cc3)NC(=O)[N-]C1=O)C2	ZINC000096173533	562791436	/nfs/dbraw/zinc/79/14/36/562791436.db2.gz	HNSMCDJIXYKFJL-ASHZAFPQSA-N	1	3	520.565	0.453	1	30		KCEFHO
COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc([C@H](C[NH3+])N4CC[C@H]([NH3+])C4)cc3)NC(=O)[N-]C1=O)C2	ZINC000096173534	562791472	/nfs/dbraw/zinc/79/14/72/562791472.db2.gz	HNSMCDJIXYKFJL-OWOAZTCBSA-N	1	3	520.565	0.453	1	30		KCEFHO
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@@H](C[NH3+])N4CC[C@H]([NH3+])C4)cc3)NC(=O)[N-]C1=O)C2	ZINC000096173535	562791468	/nfs/dbraw/zinc/79/14/68/562791468.db2.gz	RIICPUAERNETRR-HRRBBWQUSA-N	1	3	502.575	0.314	1	30		KCEFHO
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@H](C[NH3+])N4CC[C@H]([NH3+])C4)cc3)NC(=O)[N-]C1=O)C2	ZINC000096173536	562791438	/nfs/dbraw/zinc/79/14/38/562791438.db2.gz	RIICPUAERNETRR-XAJLNHFYSA-N	1	3	502.575	0.314	1	30		KCEFHO
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@@H](C[NH3+])N4CC[C@@H]([NH3+])C4)cc3)NC(=O)[N-]C1=O)C2	ZINC000149600155	562842762	/nfs/dbraw/zinc/84/27/62/562842762.db2.gz	RIICPUAERNETRR-SZEHJLNQSA-N	1	3	502.575	0.314	1	30		KCEFHO
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@H](C[NH3+])N4CC[C@@H]([NH3+])C4)cc3)NC(=O)[N-]C1=O)C2	ZINC000149600368	562842733	/nfs/dbraw/zinc/84/27/33/562842733.db2.gz	RIICPUAERNETRR-PCGJDWNTSA-N	1	3	502.575	0.314	1	30		KCEFHO
COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc([C@@H](C[NH3+])N4CC[C@@H]([NH3+])C4)cc3)NC(=O)[N-]C1=O)C2	ZINC000149600589	562842724	/nfs/dbraw/zinc/84/27/24/562842724.db2.gz	HNSMCDJIXYKFJL-SEXOINJZSA-N	1	3	520.565	0.453	1	30		KCEFHO
COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc([C@H](C[NH3+])N4CC[C@@H]([NH3+])C4)cc3)NC(=O)[N-]C1=O)C2	ZINC000149600787	562842756	/nfs/dbraw/zinc/84/27/56/562842756.db2.gz	HNSMCDJIXYKFJL-IOKPGSKQSA-N	1	3	520.565	0.453	1	30		KCEFHO
C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](CCCC[NH3+])n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)n1	ZINC000072119089	562723842	/nfs/dbraw/zinc/72/38/42/562723842.db2.gz	IGTBJBDWOLNHBV-FGUUHEIUSA-N	1	3	700.890	0.459	3	30		KCEFHO
C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](CCCC[NH3+])n3cc([C@@H](N)[C@@H](C)CC)nn3)CC2)n1	ZINC000072119090	562723825	/nfs/dbraw/zinc/72/38/25/562723825.db2.gz	IGTBJBDWOLNHBV-ZXRKZBAXSA-N	1	3	700.890	0.459	3	30		KCEFHO
C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](CCCC[NH3+])n3cc([C@@H](N)CC(C)C)nn3)CC2)n1	ZINC000072127655	562725751	/nfs/dbraw/zinc/72/57/51/562725751.db2.gz	BWJVUHDRBLGESR-YTMVLYRLSA-N	1	3	700.890	0.459	3	30		KCEFHO