smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]([NH3+])CCCC[NH3+]	ZINC000005413064	685196674	/nfs/dbraw/zinc/19/66/74/685196674.db2.gz	SHAVAUDERMUSPN-VWYCJHECSA-N	2	1	339.400	-2.600	10	0		EAAEMP
NC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]([NH3+])CCCC[NH3+]	ZINC000005413066	685196495	/nfs/dbraw/zinc/19/64/95/685196495.db2.gz	SHAVAUDERMUSPN-DCAQKATOSA-N	2	1	339.400	-2.600	10	0		EAAEMP
CO[C@H]1[C@@H](O)[C@@H]([NH3+])[C@@H](O[C@@H]2[C@H](N)C[C@H]([NH3+])[C@H](O)[C@@H]2O)O[C@H]1C[NH3+]	ZINC000005606614	685121171	/nfs/dbraw/zinc/12/11/71/685121171.db2.gz	MQSKXDGVLLTXDW-OBWLTFONSA-N	3	1	336.389	-4.462	10	0		EAAEMP
CO[C@@H]1[C@H]([NH3+])[C@H](O[C@@H]2[C@H](N)C[C@H]([NH3+])[C@H](O)[C@@H]2O)O[C@H](C[NH3+])[C@@H]1O	ZINC000005606623	685121149	/nfs/dbraw/zinc/12/11/49/685121149.db2.gz	MBCXYMHJZHVECL-DBXIUEQSSA-N	3	1	336.389	-4.462	10	0		EAAEMP
CN[C@@H]1[C@H](O)[C@H](O[C@@H]2O[C@H]([C@H](C)[NH3+])CC[C@@H]2[NH3+])C[C@H]([NH3+])[C@@H]1OC	ZINC000005763224	685121278	/nfs/dbraw/zinc/12/12/78/685121278.db2.gz	XMAFLLCVEUQEGO-ZJBSYBEISA-N	3	1	332.445	-1.754	10	0		EAAEMP
NC(=O)CNC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H]([NH3+])CCCC[NH3+]	ZINC000006553992	686420448	/nfs/dbraw/zinc/42/04/48/686420448.db2.gz	DIBAKBGYJUCGDL-WDEREUQCSA-N	2	1	339.400	-2.505	10	0		EAAEMP
C[N@@H+](C/C=C\C[NH3+])C[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000013888823	374900585	/nfs/dbraw/zinc/90/05/85/374900585.db2.gz	YWJCZGDVJQLZET-GGHFOJMISA-N	2	1	349.395	-1.526	10	0		EAAEMP
NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]([NH3+])CCCC[NH3+]	ZINC000060257296	685461648	/nfs/dbraw/zinc/46/16/48/685461648.db2.gz	DIBAKBGYJUCGDL-MNOVXSKESA-N	2	1	339.400	-2.505	10	0		EAAEMP
NC(=O)CNC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@H]([NH3+])CCCC[NH3+]	ZINC000060257298	685068787	/nfs/dbraw/zinc/06/87/87/685068787.db2.gz	DIBAKBGYJUCGDL-GHMZBOCLSA-N	2	1	339.400	-2.505	10	0		EAAEMP
C[N@H+]1CCC[C@@H]1c1ccc[n+]([C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	ZINC000077311647	375187016	/nfs/dbraw/zinc/18/70/16/375187016.db2.gz	VGLQACXVSVKVQW-ZTYXSZCMSA-N	2	1	325.385	-1.287	10	0	in-vitro	EAAEMP
C[N@@H+]1CCC[C@@H]1c1ccc[n+]([C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	ZINC000077311647	375187006	/nfs/dbraw/zinc/18/70/06/375187006.db2.gz	VGLQACXVSVKVQW-ZTYXSZCMSA-N	2	1	325.385	-1.287	10	0	in-vitro	EAAEMP
C[N@H+]1CCC[C@H]1c1ccc[n+]([C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	ZINC000077311648	203380571	/nfs/dbraw/zinc/38/05/71/203380571.db2.gz	VGLQACXVSVKVQW-RWHKXBQASA-N	2	1	325.385	-1.287	10	0	in-vitro	EAAEMP
C[N@@H+]1CCC[C@H]1c1ccc[n+]([C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	ZINC000077311648	203380567	/nfs/dbraw/zinc/38/05/67/203380567.db2.gz	VGLQACXVSVKVQW-RWHKXBQASA-N	2	1	325.385	-1.287	10	0	in-vitro	EAAEMP
NC(=O)Cn1ccnc1[C@@H]1CCC[N@@H+](CC(=O)N2CC[NH2+]CC2)C1	ZINC000095507251	670588080	/nfs/dbraw/zinc/58/80/80/670588080.db2.gz	NKOSZVSVTWIVLO-CYBMUJFWSA-N	2	1	334.424	-1.020	10	0		EAAEMP
NC(=O)Cn1ccnc1[C@H]1CCC[N@@H+](CC(=O)N2CC[NH2+]CC2)C1	ZINC000095507252	670588610	/nfs/dbraw/zinc/58/86/10/670588610.db2.gz	NKOSZVSVTWIVLO-ZDUSSCGKSA-N	2	1	334.424	-1.020	10	0		EAAEMP
[NH3+]CCN1CCN(C(=O)C(=O)NCCC[NH+]2CCOCC2)CC1	ZINC000170368144	685423006	/nfs/dbraw/zinc/42/30/06/685423006.db2.gz	XQSOISNFFIGKFH-UHFFFAOYSA-N	2	1	327.429	-2.072	10	0		EAAEMP
O=C(NCCC[NH+]1CCOCC1)C(=O)NC(=O)C1CC[NH2+]CC1	ZINC000170370109	685423842	/nfs/dbraw/zinc/42/38/42/685423842.db2.gz	LXCZVDFOCHZETH-UHFFFAOYSA-N	2	1	326.397	-1.533	10	0		EAAEMP
NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)C[NH3+]	ZINC000208671725	685061062	/nfs/dbraw/zinc/06/10/62/685061062.db2.gz	CEQLNMDCZOVWPK-WDEREUQCSA-N	2	1	339.400	-2.505	10	0		EAAEMP
NC(=O)[C@@H](CCCC[NH3+])NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C[NH3+]	ZINC000208671759	685181998	/nfs/dbraw/zinc/18/19/98/685181998.db2.gz	CEQLNMDCZOVWPK-MNOVXSKESA-N	2	1	339.400	-2.505	10	0		EAAEMP
NC(=O)[C@@H](CCCC[NH3+])NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)C[NH3+]	ZINC000208671793	685182048	/nfs/dbraw/zinc/18/20/48/685182048.db2.gz	CEQLNMDCZOVWPK-GHMZBOCLSA-N	2	1	339.400	-2.505	10	0		EAAEMP
C[NH+](C)CCN(C(=O)N(C=O)CCC[NH3+])[C@@H]1CCS(=O)(=O)C1	ZINC000240796550	685596821	/nfs/dbraw/zinc/59/68/21/685596821.db2.gz	AZPCULSSYMMTTJ-GFCCVEGCSA-N	2	1	334.442	-1.036	10	0		EAAEMP
C[NH+](C)CCN(C(=O)N(C=O)CCC[NH3+])[C@H]1CCS(=O)(=O)C1	ZINC000240796552	685596700	/nfs/dbraw/zinc/59/67/00/685596700.db2.gz	AZPCULSSYMMTTJ-LBPRGKRZSA-N	2	1	334.442	-1.036	10	0		EAAEMP
CC(=O)N(CC[NH3+])C(=O)N(CC[NH+](C)C)[C@@H]1CCS(=O)(=O)C1	ZINC000243294891	685776350	/nfs/dbraw/zinc/77/63/50/685776350.db2.gz	LFJXECRSKYQIAD-GFCCVEGCSA-N	2	1	334.442	-1.036	10	0		EAAEMP
CC(=O)N(CC[NH3+])C(=O)N(CC[NH+](C)C)[C@H]1CCS(=O)(=O)C1	ZINC000243294892	685776241	/nfs/dbraw/zinc/77/62/41/685776241.db2.gz	LFJXECRSKYQIAD-LBPRGKRZSA-N	2	1	334.442	-1.036	10	0		EAAEMP
C[N@H+]1CCC[C@@H]1c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1	ZINC000248154597	374367961	/nfs/dbraw/zinc/36/79/61/374367961.db2.gz	VGLQACXVSVKVQW-FGZZBPHYSA-N	2	1	325.385	-1.287	10	0		EAAEMP
C[N@@H+]1CCC[C@@H]1c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1	ZINC000248154597	374367956	/nfs/dbraw/zinc/36/79/56/374367956.db2.gz	VGLQACXVSVKVQW-FGZZBPHYSA-N	2	1	325.385	-1.287	10	0		EAAEMP
C[N@H+]1CCC[C@@H]1c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1	ZINC000248154608	374367894	/nfs/dbraw/zinc/36/78/94/374367894.db2.gz	VGLQACXVSVKVQW-SDSMMKDESA-N	2	1	325.385	-1.287	10	0		EAAEMP
C[N@@H+]1CCC[C@@H]1c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1	ZINC000248154608	374367888	/nfs/dbraw/zinc/36/78/88/374367888.db2.gz	VGLQACXVSVKVQW-SDSMMKDESA-N	2	1	325.385	-1.287	10	0		EAAEMP
C[N@H+]1CCC[C@@H]1c1ccc[n+]([C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1	ZINC000248154614	685076918	/nfs/dbraw/zinc/07/69/18/685076918.db2.gz	VGLQACXVSVKVQW-YUDUXTHKSA-N	2	1	325.385	-1.287	10	0		EAAEMP
C[N@@H+]1CCC[C@@H]1c1ccc[n+]([C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1	ZINC000248154614	685076909	/nfs/dbraw/zinc/07/69/09/685076909.db2.gz	VGLQACXVSVKVQW-YUDUXTHKSA-N	2	1	325.385	-1.287	10	0		EAAEMP
CN(CC(=O)N1CCNCC1)CC(=O)N1CCC[C@H](C(N)=O)C1	ZINC000261619537	265061309	/nfs/dbraw/zinc/06/13/09/265061309.db2.gz	ANFLVCKFTYUABQ-LBPRGKRZSA-N	2	1	325.413	-1.926	10	0		EAAEMP
NC(=O)[C@@H]1CCCN(C(=O)C[N@H+]2CCC[C@@H](C(=O)NCC[NH3+])C2)C1	ZINC000261684393	265275453	/nfs/dbraw/zinc/27/54/53/265275453.db2.gz	NCYHLFCTAOIVHL-CHWSQXEVSA-N	2	1	339.440	-1.503	10	0		EAAEMP
NC(=O)[C@H]1CCCN(C(=O)C[N@H+]2CCC[C@@H](C(=O)NCC[NH3+])C2)C1	ZINC000261684400	265184823	/nfs/dbraw/zinc/18/48/23/265184823.db2.gz	NCYHLFCTAOIVHL-QWHCGFSZSA-N	2	1	339.440	-1.503	10	0		EAAEMP
CC(C)[N@H+]1CCO[C@@H](CN2CCN(C(=O)CNC(=O)C[NH3+])CC2)C1	ZINC000262453941	415174443	/nfs/dbraw/zinc/17/44/43/415174443.db2.gz	WLYSALHSMNATCR-AWEZNQCLSA-N	2	1	341.456	-1.685	10	0		EAAEMP
CS(=O)(=O)c1ccc(F)c(S(=O)(=O)NC(C[NH3+])C[NH3+])c1	ZINC000389226451	686405431	/nfs/dbraw/zinc/40/54/31/686405431.db2.gz	QPKLTPUNVIYOGO-UHFFFAOYSA-N	2	1	325.387	-1.207	10	0		EAAEMP
CCN[C@@H]1C[C@H]([NH3+])[C@H](O)[C@H](O)[C@@H]1O[C@@H]1OC[C@](C)(O)[C@@H]([NH2+]C)[C@H]1O	ZINC000504430164	685661613	/nfs/dbraw/zinc/66/16/13/685661613.db2.gz	NYPNSRUEPMFDBL-OTOBBBGKSA-N	2	1	349.428	-3.141	10	0		EAAEMP
CCN[C@@H]1C[C@H]([NH3+])[C@H](O)[C@H](O)[C@@H]1O[C@@H]1OC[C@](C)(O)[C@@H]([NH2+]C)[C@@H]1O	ZINC000504430165	685661822	/nfs/dbraw/zinc/66/18/22/685661822.db2.gz	NYPNSRUEPMFDBL-VQNLZTSESA-N	2	1	349.428	-3.141	10	0		EAAEMP
CCN[C@@H]1C[C@H]([NH3+])[C@H](O)[C@H](O)[C@@H]1O[C@@H]1OC[C@](C)(O)[C@H]([NH2+]C)[C@H]1O	ZINC000504430166	685661852	/nfs/dbraw/zinc/66/18/52/685661852.db2.gz	NYPNSRUEPMFDBL-XZSAHJKXSA-N	2	1	349.428	-3.141	10	0		EAAEMP
CCN[C@@H]1C[C@H]([NH3+])[C@H](O)[C@H](O)[C@@H]1O[C@@H]1OC[C@](C)(O)[C@H]([NH2+]C)[C@@H]1O	ZINC000504430167	685661796	/nfs/dbraw/zinc/66/17/96/685661796.db2.gz	NYPNSRUEPMFDBL-YKWCWKCGSA-N	2	1	349.428	-3.141	10	0		EAAEMP
NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)OC[C@]1(O)O[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000514286967	685175764	/nfs/dbraw/zinc/17/57/64/685175764.db2.gz	AQKRTRFGFALEDV-SRMAAPQWSA-N	2	1	336.345	-4.078	10	0		EAAEMP
C[N@H+]1CCC[C@@H]1c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1	ZINC000575418068	374755973	/nfs/dbraw/zinc/75/59/73/374755973.db2.gz	VGLQACXVSVKVQW-VUVWGQCBSA-N	2	1	325.385	-1.287	10	0		EAAEMP
C[N@@H+]1CCC[C@@H]1c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1	ZINC000575418068	374755968	/nfs/dbraw/zinc/75/59/68/374755968.db2.gz	VGLQACXVSVKVQW-VUVWGQCBSA-N	2	1	325.385	-1.287	10	0		EAAEMP
C[N@H+]1CCC[C@@H]1c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	ZINC000575418069	374755472	/nfs/dbraw/zinc/75/54/72/374755472.db2.gz	VGLQACXVSVKVQW-YTQIUSBHSA-N	2	1	325.385	-1.287	10	0		EAAEMP
C[N@@H+]1CCC[C@@H]1c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	ZINC000575418069	374755467	/nfs/dbraw/zinc/75/54/67/374755467.db2.gz	VGLQACXVSVKVQW-YTQIUSBHSA-N	2	1	325.385	-1.287	10	0		EAAEMP
C[NH+]1CCN(CN(CN2CC[NH+](C)CC2)C(=O)CCC(N)=O)CC1	ZINC000585663938	685153375	/nfs/dbraw/zinc/15/33/75/685153375.db2.gz	NFFOZWSWTNTREW-UHFFFAOYSA-N	2	1	340.472	-1.510	10	0		EAAEMP
C[NH2+][C@H](C(=O)OCCOCN1CN[C@H]2[C@H]1NC(N)=[NH+][C@H]2O)C(C)C	ZINC000605693637	685152997	/nfs/dbraw/zinc/15/29/97/685152997.db2.gz	WKSGSZJNFZIKKH-BJDJZHNGSA-N	2	1	344.416	-2.249	10	0		EAAEMP
C[NH2+][C@H](C(=O)OCCOCN1CN[C@H]2[C@H]1NC(N)=[NH+][C@@H]2O)C(C)C	ZINC000605693639	685152748	/nfs/dbraw/zinc/15/27/48/685152748.db2.gz	WKSGSZJNFZIKKH-FIQHERPVSA-N	2	1	344.416	-2.249	10	0		EAAEMP
C[NH2+][C@H](C(=O)OCCOCN1CN[C@H]2[C@@H]1NC(N)=[NH+][C@@H]2O)C(C)C	ZINC000605693641	685152832	/nfs/dbraw/zinc/15/28/32/685152832.db2.gz	WKSGSZJNFZIKKH-NNYUYHANSA-N	2	1	344.416	-2.249	10	0		EAAEMP
C[NH2+][C@H](C(=O)OCCOCN1CN[C@H]2[C@@H]1NC(N)=[NH+][C@H]2O)C(C)C	ZINC000605693642	685152768	/nfs/dbraw/zinc/15/27/68/685152768.db2.gz	WKSGSZJNFZIKKH-YFKTTZPYSA-N	2	1	344.416	-2.249	10	0		EAAEMP
CC(C)C[C@H]([NH3+])C(=O)OCCOCN1CN[C@H]2[C@H]1NC(N)=[NH+][C@H]2O	ZINC000605693643	685152821	/nfs/dbraw/zinc/15/28/21/685152821.db2.gz	WNEHGQCCFRLCMC-BJDJZHNGSA-N	2	1	344.416	-2.120	10	0		EAAEMP
CC(C)C[C@H]([NH3+])C(=O)OCCOCN1CN[C@H]2[C@H]1NC(N)=[NH+][C@@H]2O	ZINC000605693644	685152779	/nfs/dbraw/zinc/15/27/79/685152779.db2.gz	WNEHGQCCFRLCMC-FIQHERPVSA-N	2	1	344.416	-2.120	10	0		EAAEMP
CC(C)C[C@H]([NH3+])C(=O)OCCOCN1CN[C@H]2[C@@H]1NC(N)=[NH+][C@@H]2O	ZINC000605693645	685152727	/nfs/dbraw/zinc/15/27/27/685152727.db2.gz	WNEHGQCCFRLCMC-NNYUYHANSA-N	2	1	344.416	-2.120	10	0		EAAEMP
CC(C)C[C@H]([NH3+])C(=O)OCCOCN1CN[C@H]2[C@@H]1NC(N)=[NH+][C@H]2O	ZINC000605693646	685152977	/nfs/dbraw/zinc/15/29/77/685152977.db2.gz	WNEHGQCCFRLCMC-YFKTTZPYSA-N	2	1	344.416	-2.120	10	0		EAAEMP
NC(=O)C(NC(=O)CC1([NH3+])CC[NH+](Cc2ccccc2)CC1)C(N)=O	ZINC000686817836	685113532	/nfs/dbraw/zinc/11/35/32/685113532.db2.gz	ZZQCEOVMLQVCKX-UHFFFAOYSA-N	2	1	347.419	-1.175	10	0		EAAEMP
C[NH+]1CCN(c2cc3c(nn2)CCN(C(=O)C2(O)C[NH2+]C2)C3)CC1	ZINC000952893222	686424463	/nfs/dbraw/zinc/42/44/63/686424463.db2.gz	GTTGUMQSFAVMCM-UHFFFAOYSA-N	2	1	332.408	-1.553	10	0		EAAEMP
C[NH+]1CCC([NH2+][C@@H]2CCCN([C@@H]3NCCN4C(O)N=N[C@H]34)C2)CC1	ZINC000953028674	686424341	/nfs/dbraw/zinc/42/43/41/686424341.db2.gz	PHXHVRCCHIJVCN-ILXRZTDVSA-N	2	1	337.472	-1.080	10	0		EAAEMP
C[NH+]1CCC([NH2+][C@@H]2CCCN([C@H]3NCCN4C(O)N=N[C@H]34)C2)CC1	ZINC000953028675	686424454	/nfs/dbraw/zinc/42/44/54/686424454.db2.gz	PHXHVRCCHIJVCN-KFWWJZLASA-N	2	1	337.472	-1.080	10	0		EAAEMP
C[NH+]1CCC([NH2+][C@@H]2CCCN([C@@H]3NCCN4C(O)N=N[C@@H]34)C2)CC1	ZINC000953028676	686424390	/nfs/dbraw/zinc/42/43/90/686424390.db2.gz	PHXHVRCCHIJVCN-QLFBSQMISA-N	2	1	337.472	-1.080	10	0		EAAEMP
C[NH+]1CCC([NH2+][C@@H]2CCCN([C@H]3NCCN4C(O)N=N[C@@H]34)C2)CC1	ZINC000953028677	686424413	/nfs/dbraw/zinc/42/44/13/686424413.db2.gz	PHXHVRCCHIJVCN-RBSFLKMASA-N	2	1	337.472	-1.080	10	0		EAAEMP
C[NH+]1CCN([C@@H]2CN(c3ncnc4c3CC[NH2+]CC4)C[C@H]2O)CC1	ZINC001073260094	686668619	/nfs/dbraw/zinc/66/86/19/686668619.db2.gz	UZBYVKDSSJIDSU-HZPDHXFCSA-N	2	1	332.452	-1.038	10	0		EAAEMP