smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C(N[C@H](CO)C(=O)N[O-])c1ccc(F)cc1	ZINC000013474946	182323930	/nfs/dbraw/zinc/32/39/30/182323930.db2.gz	IYYABIHTZRMMAH-MRVPVSSYSA-N	-1	3	242.206	-0.578	1	30		BBEFHM
N#[N+]c1ccc([O-])c(S(=O)(=O)[O-])c1	ZINC000026285019	183317425	/nfs/dbraw/zinc/31/74/25/183317425.db2.gz	AESOAPDOHQLZNT-UHFFFAOYSA-N	-1	3	200.175	-0.432	1	30		BBEFHM
Cc1ccc(C(=O)N[C@@H](CO)C(=O)N[O-])cc1	ZINC000026833238	178423285	/nfs/dbraw/zinc/42/32/85/178423285.db2.gz	OXCGMDRYZOLMEW-VIFPVBQESA-N	-1	3	238.243	-0.409	1	30		BBEFHM
O=C(N[C@@H](CO)C(=O)N[O-])c1ccc(F)cc1	ZINC000026837234	182286250	/nfs/dbraw/zinc/28/62/50/182286250.db2.gz	IYYABIHTZRMMAH-QMMMGPOBSA-N	-1	3	242.206	-0.578	1	30		BBEFHM
O=C(N[O-])[C@@H]1COC(c2cccnc2)=N1	ZINC000026936436	182279346	/nfs/dbraw/zinc/27/93/46/182279346.db2.gz	CHWFDPAJBGGXDQ-ZETCQYMHSA-N	-1	3	207.189	-0.268	1	30		BBEFHM
O=C(N[O-])[C@H]1COC(c2cccnc2)=N1	ZINC000026936442	182280626	/nfs/dbraw/zinc/28/06/26/182280626.db2.gz	CHWFDPAJBGGXDQ-SSDOTTSWSA-N	-1	3	207.189	-0.268	1	30		BBEFHM
O=C(N[O-])[C@@H]1COC(c2ccncc2)=N1	ZINC000026936447	182278906	/nfs/dbraw/zinc/27/89/06/182278906.db2.gz	RBFCDKVVIJZHCW-ZETCQYMHSA-N	-1	3	207.189	-0.268	1	30		BBEFHM
O=C(N[O-])[C@H]1COC(c2ccncc2)=N1	ZINC000026936450	182280905	/nfs/dbraw/zinc/28/09/05/182280905.db2.gz	RBFCDKVVIJZHCW-SSDOTTSWSA-N	-1	3	207.189	-0.268	1	30		BBEFHM
N/C(=N\O)NN=Cc1cc(O)c([O-])c(O)c1	ZINC000027655791	181179380	/nfs/dbraw/zinc/17/93/80/181179380.db2.gz	HEHDWIHEJKQYBQ-XCVCLJGOSA-N	-1	3	226.192	-0.569	1	30		BBEFHM
Cc1ccccc1CNC(=O)[C@H](N)C(=O)N[O-]	ZINC000035273394	179279895	/nfs/dbraw/zinc/27/98/95/179279895.db2.gz	OVUGDIXUGOZMJR-VIFPVBQESA-N	-1	3	237.259	-0.556	1	30		BBEFHM
Cc1ccccc1CNC(=O)[C@@H](N)C(=O)N[O-]	ZINC000035273398	179279262	/nfs/dbraw/zinc/27/92/62/179279262.db2.gz	OVUGDIXUGOZMJR-SECBINFHSA-N	-1	3	237.259	-0.556	1	30		BBEFHM
CC(C)[C@H](N)C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000038812938	571754354	/nfs/dbraw/zinc/75/43/54/571754354.db2.gz	WPSXZFTVLIAPCN-WDSKDSINSA-N	-1	3	220.294	-0.531	1	30	endogenous,in-man	BBEFHM
CC[C@H](C)[C@H](NC(=O)[C@@H](N)CS)C(=O)[O-]	ZINC000040148523	571754816	/nfs/dbraw/zinc/75/48/16/571754816.db2.gz	VBIIZCXWOZDIHS-ACZMJKKPSA-N	-1	3	234.321	-0.141	1	30	endogenous,in-vitro	BBEFHM
CC[C@@H](C)[C@H](NC(=O)[C@@H](N)CS)C(=O)[O-]	ZINC000040439564	571761460	/nfs/dbraw/zinc/76/14/60/571761460.db2.gz	VBIIZCXWOZDIHS-VQVTYTSYSA-N	-1	3	234.321	-0.141	1	30	endogenous,in-vitro	BBEFHM
CC[C@@H](C)[C@H](N)C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000040439602	571762122	/nfs/dbraw/zinc/76/21/22/571762122.db2.gz	JSZMKEYEVLDPDO-VQVTYTSYSA-N	-1	3	234.321	-0.141	1	30	endogenous,in-man	BBEFHM
NC(N=O)NN=Cc1cccc(O)c1[O-]	ZINC000040472262	181200116	/nfs/dbraw/zinc/20/01/16/181200116.db2.gz	PZTGMIVJDJXUOH-ONNFQVAWSA-N	-1	3	210.193	-0.065	1	30		BBEFHM
NC(N=O)NN=Cc1ccc(O)cc1[O-]	ZINC000049802934	181200290	/nfs/dbraw/zinc/20/02/90/181200290.db2.gz	PNGMLNSGKLHQOW-ONNFQVAWSA-N	-1	3	210.193	-0.065	1	30		BBEFHM
CC[C@H](C)[C@@H](NC(=O)[C@@H](N)CS)C(=O)[O-]	ZINC000050027077	571766509	/nfs/dbraw/zinc/76/65/09/571766509.db2.gz	VBIIZCXWOZDIHS-LYFYHCNISA-N	-1	3	234.321	-0.141	1	30	endogenous,in-vitro	BBEFHM
CC(C)[C@H](N)C(=O)N[C@H](CS)C(=O)[O-]	ZINC000050027149	571766200	/nfs/dbraw/zinc/76/62/00/571766200.db2.gz	WPSXZFTVLIAPCN-RITPCOANSA-N	-1	3	220.294	-0.531	1	30	endogenous,in-man	BBEFHM
CC[C@H](C)[C@H](NC(=O)[C@H](N)CS)C(=O)[O-]	ZINC000050027529	574415046	/nfs/dbraw/zinc/41/50/46/574415046.db2.gz	VBIIZCXWOZDIHS-XVMARJQXSA-N	-1	3	234.321	-0.141	1	30	endogenous,in-man	BBEFHM
CC[C@H](C)[C@@H](NC(=O)[C@H](N)CS)C(=O)[O-]	ZINC000050027549	574415056	/nfs/dbraw/zinc/41/50/56/574415056.db2.gz	VBIIZCXWOZDIHS-RRKCRQDMSA-N	-1	3	234.321	-0.141	1	30	endogenous,in-man	BBEFHM
CC(C)[C@@H](N)C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000050027785	571768984	/nfs/dbraw/zinc/76/89/84/571768984.db2.gz	WPSXZFTVLIAPCN-NTSWFWBYSA-N	-1	3	220.294	-0.531	1	30	endogenous,in-man	BBEFHM
CC(C)[C@@H](N)C(=O)N[C@H](CS)C(=O)[O-]	ZINC000050027788	571768876	/nfs/dbraw/zinc/76/88/76/571768876.db2.gz	WPSXZFTVLIAPCN-PHDIDXHHSA-N	-1	3	220.294	-0.531	1	30	endogenous,in-man	BBEFHM
CC[C@@H](C)[C@H](NC(=O)[C@H](N)CS)C(=O)[O-]	ZINC000056635205	574415278	/nfs/dbraw/zinc/41/52/78/574415278.db2.gz	VBIIZCXWOZDIHS-QYNIQEEDSA-N	-1	3	234.321	-0.141	1	30	endogenous,in-man	BBEFHM
CC[C@@H](C)[C@@H](NC(=O)[C@H](N)CS)C(=O)[O-]	ZINC000056635206	574415295	/nfs/dbraw/zinc/41/52/95/574415295.db2.gz	VBIIZCXWOZDIHS-FSDSQADBSA-N	-1	3	234.321	-0.141	1	30	endogenous,in-man	BBEFHM
CC[C@@H](C)[C@@H](N)C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000056635210	571770226	/nfs/dbraw/zinc/77/02/26/571770226.db2.gz	JSZMKEYEVLDPDO-DSYKOEDSSA-N	-1	3	234.321	-0.141	1	30	endogenous,in-man	BBEFHM
CC[C@@H](C)[C@@H](NC(=O)[C@@H](N)CS)C(=O)[O-]	ZINC000069485789	574048893	/nfs/dbraw/zinc/04/88/93/574048893.db2.gz	VBIIZCXWOZDIHS-DSYKOEDSSA-N	-1	3	234.321	-0.141	1	30	endogenous,in-vitro	BBEFHM
CC[C@@H](C)[C@@H](N)C(=O)N[C@H](CS)C(=O)[O-]	ZINC000069485876	574415515	/nfs/dbraw/zinc/41/55/15/574415515.db2.gz	JSZMKEYEVLDPDO-FSDSQADBSA-N	-1	3	234.321	-0.141	1	30	endogenous,in-vitro	BBEFHM
CC[C@@H](C)[C@H](N)C(=O)N[C@H](CS)C(=O)[O-]	ZINC000069485878	574415517	/nfs/dbraw/zinc/41/55/17/574415517.db2.gz	JSZMKEYEVLDPDO-QYNIQEEDSA-N	-1	3	234.321	-0.141	1	30	endogenous,in-vitro	BBEFHM
O=C(Cc1sc(N2CCCC2)nc1[O-])NO	ZINC000096269509	182024248	/nfs/dbraw/zinc/02/42/48/182024248.db2.gz	AFKLEVSACXFIQN-LURJTMIESA-N	-1	3	243.288	-0.024	1	30		BBEFHM
O=C(Cc1sc(N2CCCC2)nc1[O-])NO	ZINC000096269510	182032042	/nfs/dbraw/zinc/03/20/42/182032042.db2.gz	AFKLEVSACXFIQN-ZCFIWIBFSA-N	-1	3	243.288	-0.024	1	30		BBEFHM
N[C@@H](CS)C(=O)NC(CS)C(=O)[O-]	ZINC000100386257	574417484	/nfs/dbraw/zinc/41/74/84/574417484.db2.gz	LZCRPPHWAVNPOB-VKHMYHEASA-N	-1	3	224.307	-0.425	1	30	endogenous,in-vitro	BBEFHM
N[C@H](CS)C(=O)NC(CS)C(=O)[O-]	ZINC000100386261	574417508	/nfs/dbraw/zinc/41/75/08/574417508.db2.gz	LZCRPPHWAVNPOB-GSVOUGTGSA-N	-1	3	224.307	-0.425	1	30	endogenous,in-vitro	BBEFHM
C[C@@H](O)C(NC(=O)[C@@H](N)CS)C(=O)[O-]	ZINC000100386344	574417496	/nfs/dbraw/zinc/41/74/96/574417496.db2.gz	FWMFMDNJKJRSDX-DMTCNVIQSA-N	-1	3	222.266	-0.974	1	30	endogenous,in-vitro	BBEFHM
C[C@H](O)C(NC(=O)[C@@H](N)CS)C(=O)[O-]	ZINC000100386348	574417514	/nfs/dbraw/zinc/41/75/14/574417514.db2.gz	FWMFMDNJKJRSDX-IMJSIDKUSA-N	-1	3	222.266	-0.974	1	30	endogenous,in-vitro	BBEFHM
C[C@@H](O)C(NC(=O)[C@H](N)CS)C(=O)[O-]	ZINC000100386350	571805255	/nfs/dbraw/zinc/80/52/55/571805255.db2.gz	FWMFMDNJKJRSDX-QWWZWVQMSA-N	-1	3	222.266	-0.974	1	30	endogenous,in-vitro	BBEFHM
C[C@H](O)C(NC(=O)[C@H](N)CS)C(=O)[O-]	ZINC000100386354	574417522	/nfs/dbraw/zinc/41/75/22/574417522.db2.gz	FWMFMDNJKJRSDX-IUYQGCFVSA-N	-1	3	222.266	-0.974	1	30	endogenous,in-vitro	BBEFHM
C=CC(=CNC(=O)[C@@H](O)C[C@H](N)C(=O)[O-])CO	ZINC000100771709	574418535	/nfs/dbraw/zinc/41/85/35/574418535.db2.gz	VYDAYIZJJUOQMT-ICLDZVTRSA-N	-1	3	244.247	-0.832	1	30	endogenous,in-man	BBEFHM
CC(=O)[N-]C(=N[N+](=O)[O-])NC[C@@H]1CCOC1	ZINC000103291778	187291590	/nfs/dbraw/zinc/29/15/90/187291590.db2.gz	ZSNQSENAGIRDRF-ZETCQYMHSA-N	-1	3	230.224	-0.704	1	30		BBEFHM
CC(=O)[N-]C(=N[N+](=O)[O-])NC[C@H]1CCOC1	ZINC000103291780	188150630	/nfs/dbraw/zinc/15/06/30/188150630.db2.gz	ZSNQSENAGIRDRF-SSDOTTSWSA-N	-1	3	230.224	-0.704	1	30		BBEFHM
N#C[C@@H]1CCCN1C(=O)CNC(=O)c1cn[n-]n1	ZINC000169310697	181058271	/nfs/dbraw/zinc/05/82/71/181058271.db2.gz	AUGPBTYKMNUDPD-ZETCQYMHSA-N	-1	3	248.246	-0.951	1	30		BBEFHM
N#C[C@@H]1CCCN1C(=O)CNC(=O)c1cnn[n-]1	ZINC000169310697	181058270	/nfs/dbraw/zinc/05/82/70/181058270.db2.gz	AUGPBTYKMNUDPD-ZETCQYMHSA-N	-1	3	248.246	-0.951	1	30		BBEFHM
N#C[C@@H]1CCCN1C(=O)CNC(=O)c1c[n-]nn1	ZINC000169310697	181058268	/nfs/dbraw/zinc/05/82/68/181058268.db2.gz	AUGPBTYKMNUDPD-ZETCQYMHSA-N	-1	3	248.246	-0.951	1	30		BBEFHM