smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NC(=[NH2+])Nc1ccc(C(=O)NCCC[C@H]2C(=O)N(CC(=O)[O-])CCN2C(=O)CNC(=O)c2ccc(NC(N)=[NH2+])cc2)cc1	ZINC000003928996	561687043	/nfs/dbraw/zinc/68/70/43/561687043.db2.gz	YKSPQSYSZRGOSU-FQEVSTJZSA-N	1	0	594.633	-0.639	10	0		KBAERO
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])CO)C(=O)N[C@@H](C)C(N)=O	ZINC000027331013	561854884	/nfs/dbraw/zinc/85/48/84/561854884.db2.gz	ZEBAOEVYIJUSMA-ZONLJJFTSA-N	1	0	548.685	-0.915	10	0		KBAERO
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(N)=O	ZINC000027980764	561891605	/nfs/dbraw/zinc/89/16/05/561891605.db2.gz	YPERDMXQKOFCQT-IMNFJDCFSA-N	1	0	568.675	-0.373	10	0		KBAERO
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])CCC(N)=O)C(N)=O	ZINC000028258428	553841609	/nfs/dbraw/zinc/84/16/09/553841609.db2.gz	JRJICHIAKDIPMB-ZIUUJSQJSA-N	1	0	740.928	-0.596	10	0		KBAERO
CO[S@@](=O)(=S)CCNC(=O)[C@H]([NH3+])CCCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]12	ZINC000033696505	553968831	/nfs/dbraw/zinc/96/88/31/553968831.db2.gz	MJTZNNRYZKZYKX-WQZZZZSLSA-N	1	0	509.720	-0.250	10	0	in-vitro	KBAERO
CO[S@@](=O)(=S)CCNC(=O)[C@@H]([NH3+])CCCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]12	ZINC000033696508	553968849	/nfs/dbraw/zinc/96/88/49/553968849.db2.gz	MJTZNNRYZKZYKX-IWNHTNOWSA-N	1	0	509.720	-0.250	10	0	in-vitro	KBAERO
CC[C@H](C)[C@H]([NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)[O-])C(C)C)C(C)C	ZINC000040721717	554288720	/nfs/dbraw/zinc/28/87/20/554288720.db2.gz	IFEIEPCGWXXMMT-PXQJOHHUSA-N	1	0	616.830	-0.288	10	0		KBAERO
CSCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1	ZINC000056897636	562697844	/nfs/dbraw/zinc/69/78/44/562697844.db2.gz	FWDIKROEWJOQIQ-JMBSJVKXSA-N	1	0	600.742	-0.324	10	0	in-man	KBAERO
C[C@@H](O)[C@H]([NH3+])C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000071788360	553638599	/nfs/dbraw/zinc/63/85/99/553638599.db2.gz	DSQOGRYDTIEEAA-PMAMDCHESA-N	1	0	634.735	-0.900	10	0		KBAERO
[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCCNC=O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCSC1=O	ZINC000072266966	562733023	/nfs/dbraw/zinc/73/30/23/562733023.db2.gz	RQBSKKBNALPMSL-QYOOZWMWSA-N	1	0	640.763	-0.345	10	0	in-man	KBAERO
COC[C@]12C[N@H+](C)[C@@H]3[C@@H]4[C@H](OC)[C@H]1[C@]3([C@@H]1C[C@@]3(O)[C@H](OC(=O)c5ccccc5)[C@@H]1[C@]4(O)[C@@H](O)[C@@H]3OC)[C@@H](OC)C[C@H]2O	ZINC000084713312	553678007	/nfs/dbraw/zinc/67/80/07/553678007.db2.gz	PULWZCUZNRVAHT-LOCDBSKESA-N	1	0	589.682	-0.313	10	0		KBAERO
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[NH2+]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000095613226	562786151	/nfs/dbraw/zinc/78/61/51/562786151.db2.gz	TZBBAQGVBWSOBG-VGPFALITSA-N	1	0	765.913	-0.966	10	0		KBAERO
NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1	ZINC000097972802	553967497	/nfs/dbraw/zinc/96/74/97/553967497.db2.gz	VXQAWTFYPCLZEV-QORCZRPOSA-N	1	0	578.670	-0.427	10	0		KBAERO
CO[S@](=O)(=S)CCNC(=O)[C@H]([NH3+])CCCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]12	ZINC000100419630	554385468	/nfs/dbraw/zinc/38/54/68/554385468.db2.gz	MJTZNNRYZKZYKX-QJIWWUFOSA-N	1	0	509.720	-0.250	10	0	in-vitro	KBAERO
CO[S@](=O)(=S)CCNC(=O)[C@@H]([NH3+])CCCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]12	ZINC000100419633	554385685	/nfs/dbraw/zinc/38/56/85/554385685.db2.gz	MJTZNNRYZKZYKX-DFSSLMQLSA-N	1	0	509.720	-0.250	10	0	in-vitro	KBAERO
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000150340146	571457717	/nfs/dbraw/zinc/45/77/17/571457717.db2.gz	NNFNVJXYWKWZTB-OWNCGHDPSA-N	1	0	685.827	-0.982	10	0		KBAERO
[NH3+]CCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21	ZINC000159976271	571530633	/nfs/dbraw/zinc/53/06/33/571530633.db2.gz	UHIKHSATVJGWOI-XQFUHLNNSA-N	1	0	682.878	-0.064	10	0		KBAERO
[NH3+]CCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21	ZINC000159976424	571530490	/nfs/dbraw/zinc/53/04/90/571530490.db2.gz	UHIKHSATVJGWOI-IUAQSZDVSA-N	1	0	682.878	-0.064	10	0		KBAERO
[NH3+]CCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]21	ZINC000159976556	571530715	/nfs/dbraw/zinc/53/07/15/571530715.db2.gz	UHIKHSATVJGWOI-HPUNYJORSA-N	1	0	682.878	-0.064	10	0		KBAERO
[NH3+]CCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@H]1SC[C@@H]2NC(=O)N[C@H]21	ZINC000216451948	571596315	/nfs/dbraw/zinc/59/63/15/571596315.db2.gz	HRGIYGOBSBFLMX-JBRSBNLGSA-N	1	0	594.772	-0.097	10	0		KBAERO
[NH3+]CCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@@H]12	ZINC000216451995	571596471	/nfs/dbraw/zinc/59/64/71/571596471.db2.gz	HRGIYGOBSBFLMX-VDKIKQQVSA-N	1	0	594.772	-0.097	10	0		KBAERO