smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC1=C[C@@]23CCCN2CCc2cc4c(cc2[C@H]3C1=O)OCO4	ZINC000085490182	560075432	/nfs/dbraw/zinc/07/54/32/560075432.db2.gz	VMMVTEUUDORRJX-FUHWJXTLSA-N	0	3	313.353	2.003	1	30	biogenic,in-vitro	DEEFHN
C#Cc1ccc(N2CCN(C[C@@H]3C=NN4C=CC=C[C@H]34)CC2)cc1	ZINC000040584697	183105576	/nfs/dbraw/zinc/10/55/76/183105576.db2.gz	AREIGLVVBYCXNP-AZUAARDMSA-N	0	3	318.424	2.160	1	30		DEEFHN
Cc1cc2ccccc2n1C[C@H](C)NCC(=O)N1CCC[C@H]1C#N	ZINC000003816020	181047031	/nfs/dbraw/zinc/04/70/31/181047031.db2.gz	PJDGWAXAFQNDBX-YOEHRIQHSA-N	0	3	324.428	2.442	1	30		DEEFHN
N#CC(C(=O)C(=NN)[C@@H](C#N)c1ccccc1)c1ccccc1	ZINC000005722096	181276957	/nfs/dbraw/zinc/27/69/57/181276957.db2.gz	WPAFLQXYBZWZOR-VFWWHICCSA-N	0	3	302.337	2.485	1	30		DEEFHN
C=C(C)C#C[C@](O)(C(=O)OC1CCN(C)CC1)C1CCCC1	ZINC000005601294	181262382	/nfs/dbraw/zinc/26/23/82/181262382.db2.gz	BMRYDVWUGRWEAY-GOSISDBHSA-N	0	3	305.418	2.125	1	30		DEEFHN
CC(C)[C@@H](CO)N(C)[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O	ZINC000096941772	185393228	/nfs/dbraw/zinc/39/32/28/185393228.db2.gz	JHAWJYVGMIDAAA-OIISXLGYSA-N	0	3	318.417	2.080	1	30		DEEFHN
C#Cc1ccc(N2CCN(C[C@@H]3C=NN4C=CC=C[C@@H]34)CC2)cc1	ZINC000040584701	183106042	/nfs/dbraw/zinc/10/60/42/183106042.db2.gz	AREIGLVVBYCXNP-ICSRJNTNSA-N	0	3	318.424	2.160	1	30		DEEFHN
C#Cc1ccc(N2CCN(C[C@H]3C=NN4C=CC=C[C@H]34)CC2)cc1	ZINC000040584699	183105910	/nfs/dbraw/zinc/10/59/10/183105910.db2.gz	AREIGLVVBYCXNP-UYAOXDASSA-N	0	3	318.424	2.160	1	30		DEEFHN
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@]12Nc3ccccc3[C@]1(O)CCO2	ZINC000005137921	181208987	/nfs/dbraw/zinc/20/89/87/181208987.db2.gz	ALNKTVLUDWIWIH-HLQCWHFUSA-N	0	3	312.413	2.313	1	30		DEEFHN
NC(=S)NC1CCN(CCc2c[nH]c3ccccc23)CC1	ZINC000027986588	182502238	/nfs/dbraw/zinc/50/22/38/182502238.db2.gz	IBWTWMDOOHXUSH-UHFFFAOYSA-N	0	3	302.447	2.419	1	30		DEEFHN
CCCCCNC(=N)NN=Cc1c[nH]c2ccc(CO)cc12	ZINC000035567090	520178298	/nfs/dbraw/zinc/17/82/98/520178298.db2.gz	HXYYJPLPXWLAMQ-JMIUGGIZSA-N	0	3	301.394	2.089	1	30	in-vitro	DEEFHN
N#CC(C(=O)C(=NN)[C@H](C#N)c1ccccc1)c1ccccc1	ZINC000005722094	181277376	/nfs/dbraw/zinc/27/73/76/181277376.db2.gz	WPAFLQXYBZWZOR-ZEBKQRNQSA-N	0	3	302.337	2.485	1	30		DEEFHN
CN1CCc2nc(N)c(C#N)c(-c3ccc([N+](=O)[O-])cc3)c2C1	ZINC000022001717	182303096	/nfs/dbraw/zinc/30/30/96/182303096.db2.gz	CDLMXIVZYYTINZ-UHFFFAOYSA-N	0	3	309.329	2.099	1	30		DEEFHN
CC(C)[C@@H](CO)N(C)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O	ZINC000096941773	185393237	/nfs/dbraw/zinc/39/32/37/185393237.db2.gz	JHAWJYVGMIDAAA-HYVNUMGLSA-N	0	3	318.417	2.080	1	30		DEEFHN
COC1=C2c3cc4c(cc3CCN3CCC[C@@]23CC1=O)OCO4	ZINC000014558308	560222357	/nfs/dbraw/zinc/22/23/57/560222357.db2.gz	WFWGZFCOGHDGAJ-GOSISDBHSA-N	0	3	313.353	2.136	1	30	biogenic,in-vitro	DEEFHN
CCCCCNC(N)=NNC=C1C=Nc2ccc(OC)cc21	ZINC000013118243	401796442	/nfs/dbraw/zinc/79/64/42/401796442.db2.gz	JWXDRFUZDKKGDV-QXMHVHEDSA-N	0	3	301.394	2.351	3	30		DEEFHN
CCCCCCNC(=O)C1(C#N)SCC(N(C)C)CS1	ZINC000103190165	185437579	/nfs/dbraw/zinc/43/75/79/185437579.db2.gz	DMLBFKPKALWHAP-UHFFFAOYSA-N	0	3	315.508	2.313	1	30		DEEFHN
COC1=C(C)C[C@H]2C[C@H](O)/C3=C/CCN(C)CCC[C@@]32C1=O	ZINC000033954982	560087804	/nfs/dbraw/zinc/08/78/04/560087804.db2.gz	QVPREBHRCCEOMO-ARKPGUMASA-N	0	3	305.418	2.289	1	30	biogenic,in-vitro	DEEFHN
C#Cc1ccc(N2CCN(C[C@H]3C=NN4C=CC=C[C@@H]34)CC2)cc1	ZINC000040584703	183106155	/nfs/dbraw/zinc/10/61/55/183106155.db2.gz	AREIGLVVBYCXNP-QUCCMNQESA-N	0	3	318.424	2.160	1	30		DEEFHN
O=C(/C=C/c1ccc(CNCCOc2ccccc2)cc1)NO	ZINC000013528185	581101870	/nfs/dbraw/zinc/10/18/70/581101870.db2.gz	LTSQRCBVRANAJI-ZHACJKMWSA-N	0	3	312.369	2.374	1	30		DEEFHN
CCCCCCCn1cc(CNC(=O)CN(CC)CC)nn1	ZINC000095554895	185379676	/nfs/dbraw/zinc/37/96/76/185379676.db2.gz	HIBRTWHEVCYEKA-UHFFFAOYSA-N	0	3	309.458	2.207	1	30		DEEFHN
CC(C)[C@H](CO)N(C)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O	ZINC000096941774	185393151	/nfs/dbraw/zinc/39/31/51/185393151.db2.gz	JHAWJYVGMIDAAA-BHYGNILZSA-N	0	3	318.417	2.080	1	30		DEEFHN
CCCCCCCCCCC[C@@H]1C[C@H](O)[C@@H](O)[C@@H](CO)N1	ZINC000043523774	183370328	/nfs/dbraw/zinc/37/03/28/183370328.db2.gz	CFTMRMOTWVSRCS-NCOADZHNSA-N	0	3	301.471	2.352	1	30		DEEFHN