smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C#CCCCON=C1CCN(C)CC1	13780864	166016255	/nfs/dbraw/zinc/01/62/55/166016255.db2.gz	AXSWEUCJJOJJNV-UHFFFAOYSA-N	0	3	194.278	1.498	1	30		ADEFHN
C#CCN(C)[C@@H](C)CCC(=O)OCC	27193368	166017047	/nfs/dbraw/zinc/01/70/47/166017047.db2.gz	KMEGUGJMOGFRAA-JTQLQIEISA-N	0	3	197.278	1.283	1	30		ADEFHN
C#CCN(C)[C@H](C)CCC(=O)OCC	27193363	166017384	/nfs/dbraw/zinc/01/73/84/166017384.db2.gz	KMEGUGJMOGFRAA-SNVBAGLBSA-N	0	3	197.278	1.283	1	30		ADEFHN
C#CC[C@H](C)ON=C1CCN(C)CC1	13780867	166031660	/nfs/dbraw/zinc/03/16/60/166031660.db2.gz	BDDOQUANFGDWCH-JTQLQIEISA-N	0	3	194.278	1.496	1	30		ADEFHN
C#CC[C@@H](C)ON=C1CCN(C)CC1	13780868	166032191	/nfs/dbraw/zinc/03/21/91/166032191.db2.gz	BDDOQUANFGDWCH-SNVBAGLBSA-N	0	3	194.278	1.496	1	30		ADEFHN
C#C[C@H](C)ON=C1CCN(C)CC1	13780850	166036450	/nfs/dbraw/zinc/03/64/50/166036450.db2.gz	CEQICSPZJUIXKJ-VIFPVBQESA-N	0	3	180.251	1.106	1	30		ADEFHN
C#C[C@H](CC)ON=C1CCN(C)CC1	13780858	166037195	/nfs/dbraw/zinc/03/71/95/166037195.db2.gz	RXGUIBOXRUERRJ-LLVKDONJSA-N	0	3	194.278	1.496	1	30		ADEFHN
C/C(=N\O)[C@@H](C)CC#CCN(C)C	27892138	166052919	/nfs/dbraw/zinc/05/29/19/166052919.db2.gz	ZCLFTHXOWJVSSU-YHTNPHCKSA-N	0	3	182.267	1.428	1	30		ADEFHN
C/C(=N\O)[C@H](C)CC#CCN(C)C	27892147	166053988	/nfs/dbraw/zinc/05/39/88/166053988.db2.gz	ZCLFTHXOWJVSSU-HNLKAFMCSA-N	0	3	182.267	1.428	1	30		ADEFHN
C/C(CCC#CCN(C)C)=N\O	27884224	166057094	/nfs/dbraw/zinc/05/70/94/166057094.db2.gz	XAXOWOWRTQJPQD-MDZDMXLPSA-N	0	3	168.240	1.182	1	30	in-vivo	ADEFHN
C/C(CCC#CCN1CCCC1)=N\O	27881261	166057150	/nfs/dbraw/zinc/05/71/50/166057150.db2.gz	YCDHAFBNBLWUQX-VAWYXSNFSA-N	0	3	194.278	1.716	1	30	in-vivo	ADEFHN
C/C=N\OC[C@@H]1CCCN1C	28373162	166069183	/nfs/dbraw/zinc/06/91/83/166069183.db2.gz	QTLXSRJGECVFKB-CLJBBPMWSA-N	0	3	156.229	1.103	1	30		ADEFHN
C/C=N/OC[C@@H]1CCCN1C	38149280	166069194	/nfs/dbraw/zinc/06/91/94/166069194.db2.gz	QTLXSRJGECVFKB-FVKOELHVSA-N	0	3	156.229	1.103	1	30		ADEFHN
C/C=N/OC[C@H]1CCCN1C	38149281	166069198	/nfs/dbraw/zinc/06/91/98/166069198.db2.gz	QTLXSRJGECVFKB-KLUICZCQSA-N	0	3	156.229	1.103	1	30		ADEFHN
C/C=N\OC[C@H]1CCCN1C	28393926	166070690	/nfs/dbraw/zinc/07/06/90/166070690.db2.gz	QTLXSRJGECVFKB-MMEMACFNSA-N	0	3	156.229	1.103	1	30		ADEFHN
CC#CCCON=C1CCN(C)CC1	13780862	166227008	/nfs/dbraw/zinc/22/70/08/166227008.db2.gz	CECJHASJCANDPY-UHFFFAOYSA-N	0	3	194.278	1.498	1	30		ADEFHN
CC#CCON=C1CCN(C)CC1	13780852	166228155	/nfs/dbraw/zinc/22/81/55/166228155.db2.gz	ZQWBVNCSJFHHQR-UHFFFAOYSA-N	0	3	180.251	1.108	1	30		ADEFHN
CCC[n+]1cccc(/C=N/[O-])c1	40835899	167096975	/nfs/dbraw/zinc/09/69/75/167096975.db2.gz	GJWUXNHSHHZJPW-JXMROGBWSA-O	0	3	165.216	1.192	1	30		ADEFHN
CO/N=C(\C)C12CCN(CC1)C2	13776018	168074676	/nfs/dbraw/zinc/07/46/76/168074676.db2.gz	YFIVCJNETPGEQL-CSKARUKUSA-N	0	3	168.240	1.105	1	30		ADEFHN
CO/N=C(\C)[C@@H](C)CC#CCN(C)C	27892126	168074767	/nfs/dbraw/zinc/07/47/67/168074767.db2.gz	NTTPSZULKXAEFZ-IUZMTQGWSA-N	0	3	196.294	1.600	1	30		ADEFHN
CO/N=C(\Cl)C1=CCCNC1	27643269	168074848	/nfs/dbraw/zinc/07/48/48/168074848.db2.gz	LKAUKJVEPDEVHI-YFHOEESVSA-N	0	3	174.631	1.105	1	30		ADEFHN
CO/N=C(\C)CCC#CCN(C)C	27887734	168075229	/nfs/dbraw/zinc/07/52/29/168075229.db2.gz	VDSGWMCJVJVZDT-ZHACJKMWSA-N	0	3	182.267	1.354	1	30		ADEFHN
CO/N=C(\C)[C@H](C)CC#CCN(C)C	27892131	168075391	/nfs/dbraw/zinc/07/53/91/168075391.db2.gz	NTTPSZULKXAEFZ-PJSNMCHCSA-N	0	3	196.294	1.600	1	30		ADEFHN
CO/N=C/[C@@H](C)CC#CCN(C)C	27881246	168075413	/nfs/dbraw/zinc/07/54/13/168075413.db2.gz	UEMQRYWEVFSZSB-SPQRFVMMSA-N	0	3	182.267	1.210	1	30		ADEFHN
CO/N=C(\F)C12CCN(CC1)C2	27426875	168075510	/nfs/dbraw/zinc/07/55/10/168075510.db2.gz	JCXVTXBMKLLPAU-YFHOEESVSA-N	0	3	172.203	1.012	1	30		ADEFHN
CO/N=C/[C@H](C)CC#CCN(C)C	27881253	168075530	/nfs/dbraw/zinc/07/55/30/168075530.db2.gz	UEMQRYWEVFSZSB-OYVNLZQHSA-N	0	3	182.267	1.210	1	30		ADEFHN
CO/N=C(\CF)C1=CCCN(C)C1	27649629	168075591	/nfs/dbraw/zinc/07/55/91/168075591.db2.gz	VEIAUVIBYTUEHP-PKNBQFBNSA-N	0	3	186.230	1.220	1	30		ADEFHN
C[C@@H](/C=N/O)CC#CCN(C)C	27890633	168318361	/nfs/dbraw/zinc/31/83/61/168318361.db2.gz	PZJBFYVPTOHWSK-NCXKZPMSSA-N	0	3	168.240	1.038	1	30	in-vivo	ADEFHN
C[C@@H](/C=N/O)CC#CCN1CCCC1	27875643	168318447	/nfs/dbraw/zinc/31/84/47/168318447.db2.gz	AVBRLEVRCOCAPV-KPMWUXBGSA-N	0	3	194.278	1.572	1	30	in-vivo	ADEFHN
N=C(N)c1ccc(CS)s1	28009963	169140968	/nfs/dbraw/zinc/14/09/68/169140968.db2.gz	CKSGLTOWMYFVDC-UHFFFAOYSA-N	0	3	172.278	1.462	1	30		ADEFHN
N[C@@H]1CCc2ccccc2C/C1=N/O	66102191	169257446	/nfs/dbraw/zinc/25/74/46/169257446.db2.gz	JSVRMGJPPBJNFY-QGDAWOFLSA-N	0	3	190.246	1.333	1	30		ADEFHN
N[C@H]1CCc2ccccc2C/C1=N/O	66102189	169275495	/nfs/dbraw/zinc/27/54/95/169275495.db2.gz	JSVRMGJPPBJNFY-KAMHRAILSA-N	0	3	190.246	1.333	1	30		ADEFHN
CCC#CCON=C1CCN(C)CC1	13780860	171027907	/nfs/dbraw/zinc/02/79/07/171027907.db2.gz	QOIDWPGIOMVOIY-UHFFFAOYSA-N	0	3	194.278	1.498	1	30		ADEFHN
C#C[C@@H](CC)ON=C1CCN(C)CC1	13780857	171028089	/nfs/dbraw/zinc/02/80/89/171028089.db2.gz	RXGUIBOXRUERRJ-NSHDSACASA-N	0	3	194.278	1.496	1	30		ADEFHN
C#C[C@@H](C)ON=C1CCN(C)CC1	13780849	171028208	/nfs/dbraw/zinc/02/82/08/171028208.db2.gz	CEQICSPZJUIXKJ-SECBINFHSA-N	0	3	180.251	1.106	1	30		ADEFHN
C#CCCON=C1CCN(C)CC1	13780854	171028310	/nfs/dbraw/zinc/02/83/10/171028310.db2.gz	LFWAHJWATVJSQS-UHFFFAOYSA-N	0	3	180.251	1.108	1	30		ADEFHN
CC(=O)CCC#CCN1CCCC1	2038241	171208145	/nfs/dbraw/zinc/20/81/45/171208145.db2.gz	DBUFGNBWZXFABF-UHFFFAOYSA-N	0	3	179.263	1.455	1	30	in-vivo	ADEFHN