smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000002022216	181378523	/nfs/dbraw/zinc/37/85/23/181378523.db2.gz	AIXUQKMMBQJZCU-DTWKUNHWSA-N	0	3	243.307	-0.482	1	0	endogenous,in-man	BBAFHN
CC(C)[C@@H](N)C(=O)N[C@H](CCCC[NH3+])C(=O)[O-]	ZINC000002564637	571683376	/nfs/dbraw/zinc/68/33/76/571683376.db2.gz	JKHXYJKMNSSFFL-RKDXNWHRSA-N	0	3	245.323	-0.332	1	0	endogenous,in-man	BBAFHN
N[C@H](CCCC[NH3+])C(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000004556801	181378275	/nfs/dbraw/zinc/37/82/75/181378275.db2.gz	AIXUQKMMBQJZCU-RKDXNWHRSA-N	0	3	243.307	-0.482	1	0	endogenous,in-man	BBAFHN
N[C@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000004556802	181378695	/nfs/dbraw/zinc/37/86/95/181378695.db2.gz	AIXUQKMMBQJZCU-BDAKNGLRSA-N	0	3	243.307	-0.482	1	0	endogenous,in-man	BBAFHN
CC(C)[C@@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	ZINC000005274094	571688414	/nfs/dbraw/zinc/68/84/14/571688414.db2.gz	JKHXYJKMNSSFFL-DTWKUNHWSA-N	0	3	245.323	-0.332	1	0	endogenous,in-man	BBAFHN
CC(C)[C@H](N)C(=O)N[C@H](CCCC[NH3+])C(=O)[O-]	ZINC000005274095	571688718	/nfs/dbraw/zinc/68/87/18/571688718.db2.gz	JKHXYJKMNSSFFL-BDAKNGLRSA-N	0	3	245.323	-0.332	1	0	endogenous,in-man	BBAFHN
N=C(N)Nc1cc2[nH]c(=O)[nH]c(=O)c2s1	ZINC000013479577	181190956	/nfs/dbraw/zinc/19/09/56/181190956.db2.gz	PITNPYNKEVGJRQ-UHFFFAOYSA-N	0	3	225.233	-0.417	1	0		BBAFHN
Cc1nc(C)c(N2CCN(C[NH3+])CC2)c(=O)[n-]1	ZINC000019327942	132324698	/nfs/dbraw/zinc/32/46/98/132324698.db2.gz	YKSBIVHAIFIDOJ-UHFFFAOYSA-N	0	3	237.307	-0.575	1	0		BBAFHN
NC(=O)c1ccc2c(c1)NC(=O)[C@H]1CNCCN21	ZINC000026160852	132333756	/nfs/dbraw/zinc/33/37/56/132333756.db2.gz	NENVFMVPHMQERW-SNVBAGLBSA-N	0	3	246.270	-0.484	1	0		BBAFHN
NC(=O)c1ccc2c(c1)NC(=O)[C@@H]1CNCCN21	ZINC000026160860	132333546	/nfs/dbraw/zinc/33/35/46/132333546.db2.gz	NENVFMVPHMQERW-JTQLQIEISA-N	0	3	246.270	-0.484	1	0		BBAFHN
CC[C@H](C)[C@H](N)C(=O)N1CCCN1C=O	ZINC000028120864	171393807	/nfs/dbraw/zinc/39/38/07/171393807.db2.gz	FYXYWGIRBIMINF-IUCAKERBSA-N	0	3	213.281	-0.035	1	0		BBAFHN
O[C@@H]1C=C[C@@H](NCCc2ccccc2)[C@@H](O)[C@@H]1O	ZINC000028470312	183186917	/nfs/dbraw/zinc/18/69/17/183186917.db2.gz	OPYUEAKJOLIWBT-AAVRWANBSA-N	0	3	249.310	-0.160	1	0		BBAFHN
O[C@@H]1[C@H](NCCc2ccccc2)C=C[C@H](O)[C@H]1O	ZINC000028470316	183230784	/nfs/dbraw/zinc/23/07/84/183230784.db2.gz	OPYUEAKJOLIWBT-XJFOESAGSA-N	0	3	249.310	-0.160	1	0		BBAFHN
O[C@@H]1C=C[C@H](NCCc2ccccc2)[C@@H](O)[C@@H]1O	ZINC000028470319	183187000	/nfs/dbraw/zinc/18/70/00/183187000.db2.gz	OPYUEAKJOLIWBT-REWJHTLYSA-N	0	3	249.310	-0.160	1	0		BBAFHN
O[C@H]1[C@H](O)[C@@H](NCCc2ccccc2)C=C[C@@H]1O	ZINC000028470323	183230207	/nfs/dbraw/zinc/23/02/07/183230207.db2.gz	OPYUEAKJOLIWBT-IGQOVBAYSA-N	0	3	249.310	-0.160	1	0		BBAFHN
NC(=O)CC[C@H](N)C(=O)NCCCCCCO	ZINC000029557701	181228293	/nfs/dbraw/zinc/22/82/93/181228293.db2.gz	RTRYWKWRSBLQOL-VIFPVBQESA-N	0	3	245.323	-0.752	1	0		BBAFHN
COc1ccc([C@H]2N[C@H](CO)[C@@H](O)[C@@H]2O)cc1	ZINC000034522118	175198733	/nfs/dbraw/zinc/19/87/33/175198733.db2.gz	MMPIADOYZHTWHM-DDHJBXDOSA-N	0	3	239.271	-0.578	1	0		BBAFHN
OC[C@H]1[C@@H](O)[C@@H](O)CN1Cc1ccccc1	ZINC000038392490	183158054	/nfs/dbraw/zinc/15/80/54/183158054.db2.gz	SBDAWMSBMQBJRA-SDDRHHMPSA-N	0	3	223.272	-0.415	1	0		BBAFHN
NC(=O)c1cccc2[nH]c([C@@H]3CNCCN3)nc21	ZINC000040393581	581100889	/nfs/dbraw/zinc/10/08/89/581100889.db2.gz	PNRIMHRPMGAVEB-VIFPVBQESA-N	0	3	245.286	-0.104	1	0		BBAFHN
NC(=O)c1cccc2[nH]c([C@H]3CNCCN3)nc21	ZINC000040393582	188117865	/nfs/dbraw/zinc/11/78/65/188117865.db2.gz	PNRIMHRPMGAVEB-SECBINFHSA-N	0	3	245.286	-0.104	1	0		BBAFHN
COc1ccc([C@@H]2N[C@@H](CO)[C@H](O)[C@H]2O)cc1	ZINC000040401299	175185985	/nfs/dbraw/zinc/18/59/85/175185985.db2.gz	MMPIADOYZHTWHM-BJDJZHNGSA-N	0	3	239.271	-0.578	1	0		BBAFHN
COc1cccc([C@H]2N[C@H](CO)[C@@H](O)[C@@H]2O)c1	ZINC000040875367	175296574	/nfs/dbraw/zinc/29/65/74/175296574.db2.gz	PIVLSVVPHOWQEF-DDHJBXDOSA-N	0	3	239.271	-0.578	1	0		BBAFHN
CN(C)C(=O)OCC[C@@H](CO)N(C)C	ZINC000040935150	172382088	/nfs/dbraw/zinc/38/20/88/172382088.db2.gz	ORSVTYNHTMXGMV-QMMMGPOBSA-N	0	3	204.270	-0.003	1	0		BBAFHN
CN(C)C(=O)OCC[C@H](CO)N(C)C	ZINC000040935152	172382848	/nfs/dbraw/zinc/38/28/48/172382848.db2.gz	ORSVTYNHTMXGMV-MRVPVSSYSA-N	0	3	204.270	-0.003	1	0		BBAFHN
CN(C)CCN1C(=O)[C@@H]2CSC[C@@H]2C1=O	ZINC000049113296	172454758	/nfs/dbraw/zinc/45/47/58/172454758.db2.gz	BOMZWRFQODVVPQ-OCAPTIKFSA-N	0	3	228.317	-0.104	1	0		BBAFHN
NCC(=O)NC(CCCC[NH3+])C(=O)[O-]	ZINC000069486928	574415940	/nfs/dbraw/zinc/41/59/40/574415940.db2.gz	LRMUAXSEUBUCGK-UHFFFAOYSA-N	0	3	203.242	-0.525	1	0	endogenous,in-vitro	BBAFHN
CCCN1C[C@@H](O)[C@@H](OC)O[C@H](CO)C1	ZINC000072179440	169210071	/nfs/dbraw/zinc/21/00/71/169210071.db2.gz	ANGBAIZHSULTTP-AEJSXWLSSA-N	0	3	219.281	-0.577	1	0		BBAFHN
CCCCN1CC[C@@H](O)[C@@H](O)[C@H]1CO	ZINC000084632121	187797517	/nfs/dbraw/zinc/79/75/17/187797517.db2.gz	IODUPADKAVXSTI-BBBLOLIVSA-N	0	3	203.282	-0.425	1	0		BBAFHN
CC(C)SCC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O	ZINC000084652672	167334256	/nfs/dbraw/zinc/33/42/56/167334256.db2.gz	OBXCPOAUASMRSK-IMSYWVGJSA-N	0	3	235.349	-0.427	1	0		BBAFHN
CNC(=O)[C@H]1C[C@@]2(CN1)c1ccccc1NC2=O	ZINC000095573376	173308289	/nfs/dbraw/zinc/30/82/89/173308289.db2.gz	WAOIJJXZHOPEOF-ZWNOBZJWSA-N	0	3	245.282	-0.016	1	0		BBAFHN
NC(=O)[C@H]1C[C@@]2(CN1)c1ccccc1NC2=O	ZINC000095577004	181284578	/nfs/dbraw/zinc/28/45/78/181284578.db2.gz	XUYLQSPCFOVCBQ-BXKDBHETSA-N	0	3	231.255	-0.276	1	0		BBAFHN
OC[C@H]1N[C@@H](c2ccc(O)cc2)[C@H](O)[C@H]1O	ZINC000095914775	560055468	/nfs/dbraw/zinc/05/54/68/560055468.db2.gz	BRPXIQPSCKPBLH-RCWTZXSCSA-N	0	3	225.244	-0.881	1	0	biogenic,in-vitro	BBAFHN
C[C@@H](N)C(=O)NC(CCCC[NH3+])C(=O)[O-]	ZINC000100385821	574417308	/nfs/dbraw/zinc/41/73/08/574417308.db2.gz	MGSNFKXJSGTZER-ZCFIWIBFSA-N	0	3	217.269	-0.136	1	0	endogenous,in-vitro	BBAFHN
C[C@H](N)C(=O)NC(CCCC[NH3+])C(=O)[O-]	ZINC000100385822	574417318	/nfs/dbraw/zinc/41/73/18/574417318.db2.gz	MGSNFKXJSGTZER-LURJTMIESA-N	0	3	217.269	-0.136	1	0	endogenous,in-vitro	BBAFHN
CC(NC(=O)[C@H](N)CCCC[NH3+])C(=O)[O-]	ZINC000100387379	574417930	/nfs/dbraw/zinc/41/79/30/574417930.db2.gz	QBTUSFRFGISURE-SSDOTTSWSA-N	0	3	217.269	-0.136	1	0	endogenous,in-vitro	BBAFHN
CC(NC(=O)[C@@H](N)CCCC[NH3+])C(=O)[O-]	ZINC000100387383	574417936	/nfs/dbraw/zinc/41/79/36/574417936.db2.gz	QBTUSFRFGISURE-ZETCQYMHSA-N	0	3	217.269	-0.136	1	0	endogenous,in-vitro	BBAFHN
N[C@H](CCCC[NH3+])C(=O)NCC(=O)[O-]	ZINC000100387427	574417940	/nfs/dbraw/zinc/41/79/40/574417940.db2.gz	RXIXLWUXKRSASE-ZCFIWIBFSA-N	0	3	203.242	-0.526	1	0	endogenous,in-vitro	BBAFHN
N[C@@H](CCCC[NH3+])C(=O)NCC(=O)[O-]	ZINC000100387430	574417946	/nfs/dbraw/zinc/41/79/46/574417946.db2.gz	RXIXLWUXKRSASE-LURJTMIESA-N	0	3	203.242	-0.526	1	0	endogenous,in-vitro	BBAFHN
C[C@@H](O)C(NC(=O)[C@H](N)CCCC[NH3+])C(=O)[O-]	ZINC000100387510	571808255	/nfs/dbraw/zinc/80/82/55/571808255.db2.gz	WXXHTXXVTKIBEA-RNFRBKRXSA-N	0	3	247.295	-0.775	1	0	endogenous,in-vitro	BBAFHN
C[C@H](O)C(NC(=O)[C@H](N)CCCC[NH3+])C(=O)[O-]	ZINC000100387513	571808276	/nfs/dbraw/zinc/80/82/76/571808276.db2.gz	WXXHTXXVTKIBEA-NKWVEPMBSA-N	0	3	247.295	-0.775	1	0	endogenous,in-vitro	BBAFHN
C[C@@H](O)C(NC(=O)[C@@H](N)CCCC[NH3+])C(=O)[O-]	ZINC000100387515	574417954	/nfs/dbraw/zinc/41/79/54/574417954.db2.gz	WXXHTXXVTKIBEA-RQJHMYQMSA-N	0	3	247.295	-0.775	1	0	endogenous,in-vitro	BBAFHN
C[C@H](O)C(NC(=O)[C@@H](N)CCCC[NH3+])C(=O)[O-]	ZINC000100387519	574417944	/nfs/dbraw/zinc/41/79/44/574417944.db2.gz	WXXHTXXVTKIBEA-BQBZGAKWSA-N	0	3	247.295	-0.775	1	0	endogenous,in-vitro	BBAFHN
[NH3+]C/C=C\Cn1cnc2c1nc[n-]c2=O	ZINC000103294108	181325088	/nfs/dbraw/zinc/32/50/88/181325088.db2.gz	PAGPTZGVNOHZQX-UPHRSURJSA-N	0	3	205.221	-0.366	1	0		BBAFHN
[NH3+]CC([O-])(O)C(=O)OCc1ccccc1	ZINC000086864962	181358315	/nfs/dbraw/zinc/35/83/15/181358315.db2.gz	FMQJJPYJBJNYIS-UHFFFAOYSA-N	0	3	211.217	-0.631	2	0		BBAFHN
NCC(O)(O)C(=O)OCc1ccccc1	ZINC000086864962	181358313	/nfs/dbraw/zinc/35/83/13/181358313.db2.gz	FMQJJPYJBJNYIS-UHFFFAOYSA-N	0	3	211.217	-0.631	2	0		BBAFHN
CCCCCCOC(=O)C([O-])(O)C[NH3+]	ZINC000086864964	385058348	/nfs/dbraw/zinc/05/83/48/385058348.db2.gz	BOSGKFZRSSVQEV-UHFFFAOYSA-N	0	3	205.254	-0.251	2	0		BBAFHN
CCCCCCOC(=O)C(O)(O)CN	ZINC000086864964	385058345	/nfs/dbraw/zinc/05/83/45/385058345.db2.gz	BOSGKFZRSSVQEV-UHFFFAOYSA-N	0	3	205.254	-0.251	2	0		BBAFHN
Nc1nc(N2CCC([NH3+])CC2)cc(=O)[n-]1	ZINC000205432183	388583731	/nfs/dbraw/zinc/58/37/31/388583731.db2.gz	BIXBCLNKRLXIHV-UHFFFAOYSA-N	0	3	209.253	-0.947	2	0		BBAFHN
CN1CCN(C2=CCC(N)(N)C=C2)CC1	ZINC000205459683	347444787	/nfs/dbraw/zinc/44/47/87/347444787.db2.gz	AAFYBLMMNIEOHN-UHFFFAOYSA-N	0	3	208.309	-0.309	2	0		BBAFHN
CCCN1CCC(=O)N(CCO)CC1	ZINC000015935014	169186900	/nfs/dbraw/zinc/18/69/00/169186900.db2.gz	IXZZROGJXIUHCN-UHFFFAOYSA-N	0	3	200.282	-0.077	3	0		BBAFHN