smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COCCCNC(=O)C(C#N)C(=O)[C@H]1C[C@H]1c1cccc(Br)c1	ZINC000250525667	645563980	/nfs/dbraw/zinc/56/39/80/645563980.db2.gz	QHITWEYTUQIINU-SOUVJXGZSA-N	0	3	379.254	2.414	10	30		GEEEHN
COc1cccc([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN(C)C)c1	ZINC000103098083	524105082	/nfs/dbraw/zinc/10/50/82/524105082.db2.gz	CIYWARQOIHKVJP-LAFOYAEKSA-N	0	3	395.459	2.464	10	30		GEEEHN
CC(C)C12CN3CC(CN(C1)CC3)/C2=N\NC(=S)N[C@H](C)c1ccccc1	ZINC000253495707	570483797	/nfs/dbraw/zinc/48/37/97/570483797.db2.gz	OFWAPYSLHCQOPC-GWDQZQQNSA-N	0	3	385.581	2.471	10	30		GEEEHN
CC12CN3CC(CN(C1)CC3)/C2=N\NC(=S)Nc1ccc(F)c(Cl)c1	ZINC000103535580	520789767	/nfs/dbraw/zinc/78/97/67/520789767.db2.gz	IXJJNHPKYOXBFJ-RCCKNPSSSA-N	0	3	381.908	2.389	10	30		GEEEHN
COc1cccc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN(C)C)c1	ZINC000103098086	524168990	/nfs/dbraw/zinc/16/89/90/524168990.db2.gz	CIYWARQOIHKVJP-HQMFNGAOSA-N	0	3	395.459	2.464	10	30		GEEEHN
C=CCC[C@H](O)CN(CCN1CCOCC1)Cc1ccc(OC)c(OC)c1	ZINC000036095587	570535016	/nfs/dbraw/zinc/53/50/16/570535016.db2.gz	BZFWUPUHQMVRPH-IBGZPJMESA-N	0	3	378.513	2.165	10	30		GEEEHN
COc1cccc2c1nc(N1CCC[C@@H](N)C1)n(Cc1ccccc1C#N)c2=O	ZINC000014961087	207035594	/nfs/dbraw/zinc/03/55/94/207035594.db2.gz	CWYRIAXMURYWCO-QGZVFWFLSA-N	0	3	389.459	2.253	10	30		GEEEHN
C=C[C@@H](O)CN[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1)C(C)C	ZINC000035644482	519296375	/nfs/dbraw/zinc/29/63/75/519296375.db2.gz	NFBUPCPRGWUWHW-CEXWTWQISA-N	0	3	375.513	2.317	10	30	in-vitro	GEEEHN
C=CCC[C@@H](O)CN(CCN1CCOCC1)Cc1ccc(OC)c(OC)c1	ZINC000036095585	570535040	/nfs/dbraw/zinc/53/50/40/570535040.db2.gz	BZFWUPUHQMVRPH-LJQANCHMSA-N	0	3	378.513	2.165	10	30		GEEEHN
C=C[C@@H](O)CN[C@@H](C(=O)N[C@H](CC(C)C)C(=O)Nc1ccccc1)C(C)C	ZINC000035644485	519296695	/nfs/dbraw/zinc/29/66/95/519296695.db2.gz	NFBUPCPRGWUWHW-GUDVDZBRSA-N	0	3	375.513	2.317	10	30	in-vitro	GEEEHN
COCCCNC(=O)C(C#N)C(=O)[C@H]1C[C@@H]1c1cccc(Br)c1	ZINC000138512015	643923979	/nfs/dbraw/zinc/92/39/79/643923979.db2.gz	QHITWEYTUQIINU-QLFBSQMISA-N	0	3	379.254	2.414	10	30		GEEEHN
COCCCNC(=O)C(C#N)C(=O)[C@@H]1C[C@@H]1c1cccc(Br)c1	ZINC000138511749	643923709	/nfs/dbraw/zinc/92/37/09/643923709.db2.gz	QHITWEYTUQIINU-RBSFLKMASA-N	0	3	379.254	2.414	10	30		GEEEHN
C=CCN1CC[C@]2(CN(Cc3cn4ccc(C)cc4n3)CCN2C)CCC1=O	ZINC000092001555	518870776	/nfs/dbraw/zinc/87/07/76/518870776.db2.gz	FXUKAFVFUPXPAQ-QFIPXVFZSA-N	0	3	381.524	2.327	10	30		GEEEHN
COCCCNC(=O)C(C#N)C(=O)[C@H]1C[C@@H]1c1ccc(Br)cc1	ZINC000155453950	644072311	/nfs/dbraw/zinc/07/23/11/644072311.db2.gz	FHFFXWAKLSQHFD-QLFBSQMISA-N	0	3	379.254	2.414	10	30		GEEEHN
C=CCN(CC=C)[C@@H]1CCc2c(c(C(=O)N3CCCN(C)CC3)nn2CC)C1	ZINC000014532176	209166555	/nfs/dbraw/zinc/16/65/55/209166555.db2.gz	DKHZOKOBSLPSLM-GOSISDBHSA-N	0	3	385.556	2.212	10	30		GEEEHN
COCCCNC(=O)C(C#N)C(=O)[C@@H]1C[C@@H]1c1ccc(Br)cc1	ZINC000155453727	644072140	/nfs/dbraw/zinc/07/21/40/644072140.db2.gz	FHFFXWAKLSQHFD-RBSFLKMASA-N	0	3	379.254	2.414	10	30		GEEEHN
C=C[C@@H](O)CN[C@H](C(=O)N[C@H](CC(C)C)C(=O)Nc1ccccc1)C(C)C	ZINC000035644491	519296532	/nfs/dbraw/zinc/29/65/32/519296532.db2.gz	NFBUPCPRGWUWHW-QRVBRYPASA-N	0	3	375.513	2.317	10	30	in-vitro	GEEEHN
COCCCNC(=O)C(C#N)C(=O)[C@H]1C[C@H]1c1ccc(Br)cc1	ZINC000249723852	645559001	/nfs/dbraw/zinc/55/90/01/645559001.db2.gz	FHFFXWAKLSQHFD-SOUVJXGZSA-N	0	3	379.254	2.414	10	30		GEEEHN
C=C[C@@H](O)CN[C@H](C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1)C(C)C	ZINC000035644488	519296003	/nfs/dbraw/zinc/29/60/03/519296003.db2.gz	NFBUPCPRGWUWHW-QYZOEREBSA-N	0	3	375.513	2.317	10	30	in-vitro	GEEEHN
CC(C)C12CN3CC(CN(C1)CC3)/C2=N\NC(=S)N[C@@H](C)c1ccccc1	ZINC000020468432	519559048	/nfs/dbraw/zinc/55/90/48/519559048.db2.gz	OFWAPYSLHCQOPC-SZXFBZADSA-N	0	3	385.581	2.471	10	30		GEEEHN
C=CCN(CC=C)[C@H]1CCc2c(c(C(=O)N3CCCN(C)CC3)nn2CC)C1	ZINC000014532175	212097558	/nfs/dbraw/zinc/09/75/58/212097558.db2.gz	DKHZOKOBSLPSLM-SFHVURJKSA-N	0	3	385.556	2.212	10	30		GEEEHN