smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)[C@H](NC(=O)[C@@H](CC(=O)[O-])NC(=O)[C@@H](CCCC[NH3+])NC(=O)[C@H]([NH3+])CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000003983940	552424735	/nfs/dbraw/zinc/42/47/35/552424735.db2.gz	PSWFFKRAVBDQEG-HGUQERDASA-N	1	0	679.776	-2.191	40	0		KAABRO
CC(C)[C@@H](NC(=O)[C@@H](CC(=O)[O-])NC(=O)[C@@H](CCCC[NH3+])NC(=O)[C@H]([NH3+])CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000003983941	552424806	/nfs/dbraw/zinc/42/48/06/552424806.db2.gz	PSWFFKRAVBDQEG-SWAMLEPWSA-N	1	0	679.776	-2.191	40	0	in-vitro	KAABRO
CC(C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000004217550	552450409	/nfs/dbraw/zinc/45/04/09/552450409.db2.gz	COIXXKVZEXZCLU-YXWQFLTLSA-N	1	0	516.600	-2.624	40	0	in-man	KAABRO
C[C@@H](O)[C@H]([NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000004546530	552465712	/nfs/dbraw/zinc/46/57/12/552465712.db2.gz	FFEMNOZDYSNTNO-TWGJCYIBSA-N	1	0	619.680	-3.282	40	0		KAABRO
C[NH2+]CC(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](n2ccc(N)nc2=O)O[C@@H]1C(N)=O	ZINC000005327888	552497220	/nfs/dbraw/zinc/49/72/20/552497220.db2.gz	AHPPOCBIBOPTKR-IYJWLFBVSA-N	1	0	530.495	-7.412	40	0		KAABRO
C[NH2+]CC(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](n2ccc(N)nc2=O)O[C@@H]1C(N)=O	ZINC000005327889	552497214	/nfs/dbraw/zinc/49/72/14/552497214.db2.gz	AHPPOCBIBOPTKR-RNWHERPJSA-N	1	0	530.495	-7.412	40	0		KAABRO
COC(=O)CC[C@@H]([NH3+])C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000005758943	552508628	/nfs/dbraw/zinc/50/86/28/552508628.db2.gz	GOAKDXFBLZLYLH-KITVJPTASA-N	1	0	540.570	-3.585	40	0		KAABRO
COC(=O)CC[C@@H]([NH3+])C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C)C(=O)N[C@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000005758944	552508612	/nfs/dbraw/zinc/50/86/12/552508612.db2.gz	GOAKDXFBLZLYLH-INQRBOMNSA-N	1	0	540.570	-3.585	40	0		KAABRO
COC(=O)CC[C@@H]([NH3+])C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000005758945	552508595	/nfs/dbraw/zinc/50/85/95/552508595.db2.gz	GOAKDXFBLZLYLH-MVWWUSIPSA-N	1	0	540.570	-3.585	40	0		KAABRO
COC(=O)CC[C@@H]([NH3+])C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C)C(=O)N[C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000005758946	552508633	/nfs/dbraw/zinc/50/86/33/552508633.db2.gz	GOAKDXFBLZLYLH-LOFWWEOUSA-N	1	0	540.570	-3.585	40	0		KAABRO
O=C(CS(=O)(=O)c1ccccc1)N1CCN(C(=O)C2CC[NH2+]CC2)[C@@H](C(=O)N[C@H]2CCCNC2=O)C1	ZINC000008299573	552985711	/nfs/dbraw/zinc/98/57/11/552985711.db2.gz	NVXJQNXIJFLHGF-VQTJNVASSA-N	1	0	519.624	-1.106	40	0	biogenic,in-vitro	KAABRO
[NH3+][C@H](CCCC[n+]1cc(CC[C@H]([NH3+])C(=O)[O-])cc(CC[C@@H]([NH3+])C(=O)[O-])c1CCC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000012494317	571694339	/nfs/dbraw/zinc/69/43/39/571694339.db2.gz	RGXCTRIQQODGIZ-AKHDSKFASA-O	1	0	526.611	-1.020	40	0	endogenous,in-man	KAABRO
COC(=O)CN(CC(=O)OC)CC1=C(CN(CC(=O)OC)CC(=O)OC)[N+](=O)[C@H]2CCCC[C@@H]2N1O	ZINC000013757197	553488276	/nfs/dbraw/zinc/48/82/76/553488276.db2.gz	FZKXGLZPNGROOY-HOTGVXAUSA-N	1	0	514.532	-1.490	40	0		KAABRO
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(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000053255341	554330284	/nfs/dbraw/zinc/33/02/84/554330284.db2.gz	GDPHPXYFLPDZGH-XBTMSFKCSA-N	1	0	725.848	-1.026	40	0		KAABRO
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000059225065	554386043	/nfs/dbraw/zinc/38/60/43/554386043.db2.gz	LJYDIYITSYDTAY-LSBAASHUSA-N	1	0	634.779	-1.072	40	0		KAABRO
C[S@](=O)CC[C@H](NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(N)=O	ZINC000070665097	553595460	/nfs/dbraw/zinc/59/54/60/553595460.db2.gz	PPPIQFCACVAEFF-YFZFESBYSA-N	1	0	549.625	-1.017	40	0		KAABRO
C[S@@](=O)CC[C@@H](NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(N)=O	ZINC000070665100	553595545	/nfs/dbraw/zinc/59/55/45/553595545.db2.gz	PPPIQFCACVAEFF-PEAVCUMPSA-N	1	0	549.625	-1.017	40	0		KAABRO
C[S@](=O)CC[C@@H](NC(=O)[C@H]([NH3+])Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(N)=O	ZINC000070665102	553595776	/nfs/dbraw/zinc/59/57/76/553595776.db2.gz	PPPIQFCACVAEFF-JELLJARASA-N	1	0	549.625	-1.017	40	0		KAABRO
NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000071788342	553638261	/nfs/dbraw/zinc/63/82/61/553638261.db2.gz	USSUMSBPLJWFSZ-TUFLPTIASA-N	1	0	572.667	-1.513	40	0		KAABRO
NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)[O-])NC(=O)CNC1=O	ZINC000084703684	553678025	/nfs/dbraw/zinc/67/80/25/553678025.db2.gz	LAROZEWEPNAWMD-HAGHYFMRSA-N	1	0	619.680	-3.129	40	0		KAABRO
CC(C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000085577041	553684451	/nfs/dbraw/zinc/68/44/51/553684451.db2.gz	DRCNRVYVCHHIJP-AQBORDMYSA-N	1	0	693.803	-1.801	40	0		KAABRO
NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000085577055	553684393	/nfs/dbraw/zinc/68/43/93/553684393.db2.gz	DXJRNQYAYGIHLF-VUBDRERZSA-N	1	0	659.745	-3.036	40	0		KAABRO
NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000085577058	553684408	/nfs/dbraw/zinc/68/44/08/553684408.db2.gz	CRROPKNGCGVIOG-QCOJBMJGSA-N	1	0	756.862	-3.045	40	0		KAABRO
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)NCC(=O)[O-]	ZINC000085603325	553685114	/nfs/dbraw/zinc/68/51/14/553685114.db2.gz	RPAKYHDUWYQJQN-FIRPJDEBSA-N	1	0	635.723	-2.637	40	0		KAABRO
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])CO)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(C)C)C(=O)[O-]	ZINC000095670153	553707013	/nfs/dbraw/zinc/70/70/13/553707013.db2.gz	CNOKQOBEMGIIAH-JYAZKYGWSA-N	1	0	657.814	-2.152	40	0		KAABRO
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(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000095857551	553714153	/nfs/dbraw/zinc/71/41/53/553714153.db2.gz	GDPHPXYFLPDZGH-JPJACQMESA-N	1	0	725.848	-1.026	40	0		KAABRO
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(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000095857554	553714095	/nfs/dbraw/zinc/71/40/95/553714095.db2.gz	GDPHPXYFLPDZGH-QCCXDOPZSA-N	1	0	725.848	-1.026	40	0		KAABRO
NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000097972696	553967088	/nfs/dbraw/zinc/96/70/88/553967088.db2.gz	USSUMSBPLJWFSZ-WOZUAGRISA-N	1	0	572.667	-1.513	40	0		KAABRO
NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000097972839	553967442	/nfs/dbraw/zinc/96/74/42/553967442.db2.gz	CRROPKNGCGVIOG-HBEKHWMPSA-N	1	0	756.862	-3.045	40	0		KAABRO
[NH3+][C@H](CCCC[n+]1cc(CC[C@H]([NH3+])C(=O)[O-])cc(CC[C@H]([NH3+])C(=O)[O-])c1CCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000097975101	574417191	/nfs/dbraw/zinc/41/71/91/574417191.db2.gz	RGXCTRIQQODGIZ-XWSJACJDSA-O	1	0	526.611	-1.020	40	0	endogenous,in-man	KAABRO
CC(=O)N1CCN2C[C@H]1C(=O)NC[C@H]1O[C@@H](CC(=O)N[C@H]3C[C@@H](C2=O)N(C2CC[NH+](C)CC2)C3)[C@H](O)[C@@H]1O	ZINC000097976357	553968894	/nfs/dbraw/zinc/96/88/94/553968894.db2.gz	ZTCAPMXEEHRARW-NYWUXBNHSA-N	1	0	536.630	-3.292	40	0		KAABRO
CC(=O)N1CCN2C[C@H]1C(=O)NC[C@H]1O[C@@H](CC(=O)N[C@H]3C[C@@H](C2=O)N(Cc2cccs2)C3)[C@H](O)[C@@H]1O	ZINC000097976362	1066221057	/nfs/dbraw/zinc/22/10/57/1066221057.db2.gz	PXHUMQXFITZESY-YTXRLFPLSA-N	1	0	535.623	-2.124	40	0		KAABRO
O=C1C[C@@H]2O[C@H](CNC(=O)[C@@H]3CN(CCN3C(=O)C3CC3)C(=O)[C@@H]3C[C@@H](C[N@@H+]3C3CCOCC3)N1)[C@@H](O)[C@H]2O	ZINC000097976377	553969009	/nfs/dbraw/zinc/96/90/09/553969009.db2.gz	BCIOAEONCKMQOB-NYWUXBNHSA-N	1	0	549.625	-2.817	40	0		KAABRO
O=C1C[C@@H]2O[C@H](CNC(=O)[C@@H]3CN(CCN3C(=O)C3CC3)C(=O)[C@@H]3C[C@@H](CN3C3CC[NH2+]CC3)N1)[C@@H](O)[C@H]2O	ZINC000097976378	553969115	/nfs/dbraw/zinc/96/91/15/553969115.db2.gz	ZNGDHYGXZUYBGJ-NYWUXBNHSA-N	1	0	548.641	-3.244	40	0		KAABRO
CC(C)(C)CC(=O)N1CCN2C[C@H]1C(=O)NC[C@H]1O[C@@H](CC(=O)N[C@H]3C[C@@H](C2=O)[N@@H+](C2CCC2)C3)[C@H](O)[C@@H]1O	ZINC000097976380	553969071	/nfs/dbraw/zinc/96/90/71/553969071.db2.gz	OXUQAPFEUATDSW-VMMXISGZSA-N	1	0	549.669	-1.417	40	0		KAABRO
CC(C)(C)CC(=O)N1CCN2C[C@H]1C(=O)NC[C@H]1O[C@@H](CC(=O)N[C@H]3C[C@@H](C2=O)[N@@H+](C2CCOCC2)C3)[C@H](O)[C@@H]1O	ZINC000097976382	553969040	/nfs/dbraw/zinc/96/90/40/553969040.db2.gz	LSEKUADFLSCQMW-VICWBLINSA-N	1	0	579.695	-1.791	40	0		KAABRO
CC(C)(C)CC(=O)N1CCN2C[C@H]1C(=O)NC[C@H]1O[C@@H](CC(=O)N[C@H]3C[C@@H](C2=O)N(C2CC[NH2+]CC2)C3)[C@H](O)[C@@H]1O	ZINC000097976383	553969081	/nfs/dbraw/zinc/96/90/81/553969081.db2.gz	VVGGHWYYYUZISO-VICWBLINSA-N	1	0	578.711	-2.218	40	0		KAABRO
CC(C)(C)CC(=O)N1CCN2C[C@H]1C(=O)NC[C@H]1O[C@@H](CC(=O)N[C@H]3C[C@@H](C2=O)[N@H+](CC2CC2)C3)[C@H](O)[C@@H]1O	ZINC000097976387	553969450	/nfs/dbraw/zinc/96/94/50/553969450.db2.gz	ILWIIPRMSMZGQL-FJORLLMFSA-N	1	0	549.669	-1.560	40	0		KAABRO
O=C1C[C@@H]2O[C@H](CNC(=O)[C@@H]3CN(CCN3C(=O)C3CCOCC3)C(=O)[C@@H]3C[C@@H](C[NH2+]3)N1)[C@@H](O)[C@H]2O	ZINC000097976396	553969519	/nfs/dbraw/zinc/96/95/19/553969519.db2.gz	FZRSYPJBJMRTCL-SHUFMVBLSA-N	1	0	509.560	-3.692	40	0		KAABRO
O=C1C[C@@H]2O[C@H](CNC(=O)[C@@H]3CN(CCN3C(=O)C3CCOCC3)C(=O)[C@@H]3C[C@@H](C[N@@H+]3C3CCOCC3)N1)[C@@H](O)[C@H]2O	ZINC000097976397	553969414	/nfs/dbraw/zinc/96/94/14/553969414.db2.gz	HUAIFXGNCMYKSE-NAKVCLRQSA-N	1	0	593.678	-2.800	40	0		KAABRO
O=C1C[C@@H]2O[C@H](CNC(=O)[C@@H]3CN(CCN3C(=O)c3ccc(F)cc3)C(=O)[C@@H]3C[C@@H](C[NH2+]3)N1)[C@@H](O)[C@H]2O	ZINC000097976398	553969340	/nfs/dbraw/zinc/96/93/40/553969340.db2.gz	AKZMUERVENXBCM-QMFSJDNRSA-N	1	0	519.530	-2.666	40	0		KAABRO
O=C1C[C@@H]2O[C@H](CNC(=O)[C@@H]3CN(CCN3C(=O)c3ccc(F)cc3)C(=O)[C@@H]3C[C@@H](C[N@@H+]3C3CCC3)N1)[C@@H](O)[C@H]2O	ZINC000097976399	553969527	/nfs/dbraw/zinc/96/95/27/553969527.db2.gz	ZGQGAEOLANTKOB-NAKVCLRQSA-N	1	0	573.622	-1.401	40	0		KAABRO
CS(=O)(=O)N1CCN2C[C@H]1C(=O)NC[C@H]1O[C@@H](CC(=O)N[C@H]3C[C@@H](C2=O)[N@@H+](C2Cc4ccccc4C2)C3)[C@H](O)[C@@H]1O	ZINC000097976411	553969330	/nfs/dbraw/zinc/96/93/30/553969330.db2.gz	XBTNHQUWKXRFKA-NAKVCLRQSA-N	1	0	591.687	-2.806	40	0		KAABRO
O=C1C[C@@H]2O[C@H](CNC(=O)[C@@H]3CN(CCN3S(=O)(=O)c3cccc(F)c3)C(=O)[C@@H]3C[C@@H](C[NH2+]3)N1)[C@@H](O)[C@H]2O	ZINC000097976422	553969554	/nfs/dbraw/zinc/96/95/54/553969554.db2.gz	CBRRSTYKDLQWIT-QYVNXHJBSA-N	1	0	555.585	-3.117	40	0		KAABRO
O=C1C[C@@H]2O[C@H](CNC(=O)[C@@H]3CN(CCN3S(=O)(=O)c3cccc(F)c3)C(=O)[C@@H]3C[C@@H](C[N@@H+]3C3CCC3)N1)[C@@H](O)[C@H]2O	ZINC000097976423	553969422	/nfs/dbraw/zinc/96/94/22/553969422.db2.gz	PTZZFQLKUMJJGY-WIRGKHDWSA-N	1	0	609.677	-1.852	40	0		KAABRO
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