smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCN(CC)/[N+]([O-])=N/OS(=O)(=O)N(C)C	ZINC000001535786	169744348	/nfs/dbraw/zinc/74/43/48/169744348.db2.gz	WZKAWOPTPOCWLC-YFHOEESVSA-N	0	3	240.285	-0.056	1	30		BBEFHN
N=C(N)NN=Cc1cccc(C=NNC(=N)N)c1	ZINC000003160059	181188584	/nfs/dbraw/zinc/18/85/84/181188584.db2.gz	XMHHBYPIBVIERY-IAGONARPSA-N	0	3	246.278	-0.679	1	30		BBEFHN
N#Cc1nnn([C@@H]2CN3CCC2CC3)n1	ZINC000003779700	181177634	/nfs/dbraw/zinc/17/76/34/181177634.db2.gz	VLPPHGXXUMIIDG-MRVPVSSYSA-N	0	3	204.237	-0.189	1	30		BBEFHN
CC(C)OCCNC(=[NH2+])NCC[C@H](N)C(=O)[O-]	ZINC000013647923	167195537	/nfs/dbraw/zinc/19/55/37/167195537.db2.gz	JEJNUEMFGJGVEA-QMMMGPOBSA-N	0	3	246.311	-0.882	1	30		BBEFHN
N#Cc1nnn([C@H]2CN3CCC2CC3)n1	ZINC000013725076	181177944	/nfs/dbraw/zinc/17/79/44/181177944.db2.gz	VLPPHGXXUMIIDG-QMMMGPOBSA-N	0	3	204.237	-0.189	1	30		BBEFHN
CC(=O)N(C)CC#CCN1CCC[C@H]1CO	ZINC000013820888	188225400	/nfs/dbraw/zinc/22/54/00/188225400.db2.gz	RMFIYVIFYFWCLU-LBPRGKRZSA-N	0	3	224.304	-0.075	1	30		BBEFHN
CC(=O)N(C)CC#CCN1CCC[C@@H]1CO	ZINC000013820890	188225540	/nfs/dbraw/zinc/22/55/40/188225540.db2.gz	RMFIYVIFYFWCLU-GFCCVEGCSA-N	0	3	224.304	-0.075	1	30		BBEFHN
N=C(N)c1cccc(C=NNC(N)N=O)n1	ZINC000013861132	181200194	/nfs/dbraw/zinc/20/01/94/181200194.db2.gz	XUZCDPSBYWIXSC-UUILKARUSA-N	0	3	221.224	-0.797	1	30		BBEFHN
CN(C)/C=N\c1ccn(CCO)c(=O)n1	ZINC000017198217	172352095	/nfs/dbraw/zinc/35/20/95/172352095.db2.gz	HXQFQHVGUZEAFJ-YFHOEESVSA-N	0	3	210.237	-0.543	1	30		BBEFHN
CC[C@H](C)[C@H](N)C(=O)N1C[S@@](=O)C[C@H]1C#N	ZINC000026651557	171394157	/nfs/dbraw/zinc/39/41/57/171394157.db2.gz	RRQNWILIXWSHFX-GEOCFQPJSA-N	0	3	243.332	-0.200	1	30		BBEFHN
CC[C@H](C)[C@H](N)C(=O)N1C[S@](=O)C[C@H]1C#N	ZINC000026651567	171394489	/nfs/dbraw/zinc/39/44/89/171394489.db2.gz	RRQNWILIXWSHFX-RESOEMQKSA-N	0	3	243.332	-0.200	1	30		BBEFHN
N=C(N)NN=Cc1cc2c(cc1N)OCO2	ZINC000026833123	181188649	/nfs/dbraw/zinc/18/86/49/181188649.db2.gz	JBWWKHMCDVBKMK-QLKAYGNNSA-N	0	3	221.220	-0.186	1	30		BBEFHN
Cc1nc2n(c1C=NNC(=N)N)CCS2	ZINC000027524530	180108463	/nfs/dbraw/zinc/10/84/63/180108463.db2.gz	GFQHVONPDIPLIM-NYYWCZLTSA-N	0	3	224.293	-0.095	1	30		BBEFHN
N[C@@H](CS)C(=O)NC(CCCC[NH3+])C(=O)[O-]	ZINC000069486642	574415814	/nfs/dbraw/zinc/41/58/14/574415814.db2.gz	LBOUATPMHNISPS-LURJTMIESA-N	0	3	249.336	-0.226	1	30	endogenous,in-vitro	BBEFHN
N[C@H](CS)C(=O)NC(CCCC[NH3+])C(=O)[O-]	ZINC000069486646	574415802	/nfs/dbraw/zinc/41/58/02/574415802.db2.gz	LBOUATPMHNISPS-ZCFIWIBFSA-N	0	3	249.336	-0.226	1	30	endogenous,in-vitro	BBEFHN
CC(C)Cn1cnc2c1nc(N)nc2NC(=N)N	ZINC000095588367	188146254	/nfs/dbraw/zinc/14/62/54/188146254.db2.gz	QVRDHSBJQFKSRS-UHFFFAOYSA-N	0	3	248.294	-0.031	1	30		BBEFHN
CCCn1cnc2c1nc(N)nc2NC(=N)N	ZINC000095592031	188146701	/nfs/dbraw/zinc/14/67/01/188146701.db2.gz	AZIONTCNMPXWLW-UHFFFAOYSA-N	0	3	234.267	-0.277	1	30		BBEFHN
C#CCNC[C@H](O)COc1ccc(C(N)=O)cc1	ZINC000096934656	166188926	/nfs/dbraw/zinc/18/89/26/166188926.db2.gz	DXZWRRFDEWROTK-NSHDSACASA-N	0	3	248.282	-0.252	1	30		BBEFHN
C#CCNC[C@@H](O)COc1ccc(C(N)=O)cc1	ZINC000096934657	166187977	/nfs/dbraw/zinc/18/79/77/166187977.db2.gz	DXZWRRFDEWROTK-LLVKDONJSA-N	0	3	248.282	-0.252	1	30		BBEFHN
N[C@H](CCCC[NH3+])C(=O)NC(CS)C(=O)[O-]	ZINC000100387409	571807651	/nfs/dbraw/zinc/80/76/51/571807651.db2.gz	NRQIQQIDPIOZAI-ZCFIWIBFSA-N	0	3	249.336	-0.226	1	30	endogenous,in-vitro	BBEFHN
N[C@@H](CCCC[NH3+])C(=O)NC(CS)C(=O)[O-]	ZINC000100387412	574417971	/nfs/dbraw/zinc/41/79/71/574417971.db2.gz	NRQIQQIDPIOZAI-LURJTMIESA-N	0	3	249.336	-0.226	1	30	endogenous,in-vitro	BBEFHN