smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC[C@@H](C)/[NH+]=C/C=S	85489184	560075624	/nfs/dbraw/zinc/07/56/24/560075624.db2.gz	ULYIOCIIUOQSIP-LTYDNXFVSA-N	1	1	129.228	1.855	1	30	biogenic,in-vitro	ADEFMO
C=CCC/[NH+]=C/C=S	85489144	560075629	/nfs/dbraw/zinc/07/56/29/560075629.db2.gz	QKXMZJGLYVOHFJ-FNORWQNLSA-N	1	1	127.212	1.633	1	30	biogenic,in-vitro	ADEFMO
C#CC[N@H+](C)[C@@H](C)CCC(=O)OCC	27193368	166017045	/nfs/dbraw/zinc/01/70/45/166017045.db2.gz	KMEGUGJMOGFRAA-JTQLQIEISA-N	1	1	197.278	1.283	1	30		ADEFMO
C#CC[N@@H+](C)C(=C)c1ccc[nH]1	100936954	166017124	/nfs/dbraw/zinc/01/71/24/166017124.db2.gz	YVWDTYUECGGBEI-UHFFFAOYSA-N	1	1	160.220	1.550	1	30		ADEFMO
C#CC[N@H+](C)C(=C)c1ccc[nH]1	100936954	166017126	/nfs/dbraw/zinc/01/71/26/166017126.db2.gz	YVWDTYUECGGBEI-UHFFFAOYSA-N	1	1	160.220	1.550	1	30		ADEFMO
C#CC[N@H+](C)[C@H](C)CCC(=O)OCC	27193363	166017383	/nfs/dbraw/zinc/01/73/83/166017383.db2.gz	KMEGUGJMOGFRAA-SNVBAGLBSA-N	1	1	197.278	1.283	1	30		ADEFMO
C#CC[N@H+](C)[C@H](CF)CC(C)C	95589935	166017608	/nfs/dbraw/zinc/01/76/08/166017608.db2.gz	DJVLAACQKVGQRM-JTQLQIEISA-N	1	1	171.259	1.936	1	30		ADEFMO
C#CC[N@H+](C)[C@H](CF)CC(=C)C	95591035	166018376	/nfs/dbraw/zinc/01/83/76/166018376.db2.gz	RGSYIBGBLSBYNE-JTQLQIEISA-N	1	1	169.243	1.856	1	30		ADEFMO
CC(=[NH2+])Nc1ccc(C)cc1[N+](=O)[O-]	5205350	166058330	/nfs/dbraw/zinc/05/83/30/166058330.db2.gz	UOJRDKFUWIUDPD-UHFFFAOYSA-N	1	1	193.206	1.912	1	30		ADEFMO
C/C=N\OC[C@@H]1CCC[N@H+]1C	28373162	166069182	/nfs/dbraw/zinc/06/91/82/166069182.db2.gz	QTLXSRJGECVFKB-CLJBBPMWSA-N	1	1	156.229	1.103	1	30		ADEFMO
C/C=N/OC[C@@H]1CCC[N@H+]1C	38149280	166069193	/nfs/dbraw/zinc/06/91/93/166069193.db2.gz	QTLXSRJGECVFKB-FVKOELHVSA-N	1	1	156.229	1.103	1	30		ADEFMO
C/C=N/OC[C@H]1CCC[N@H+]1C	38149281	166069197	/nfs/dbraw/zinc/06/91/97/166069197.db2.gz	QTLXSRJGECVFKB-KLUICZCQSA-N	1	1	156.229	1.103	1	30		ADEFMO
C/C=N\OC[C@H]1CCC[N@H+]1C	28393926	166070687	/nfs/dbraw/zinc/07/06/87/166070687.db2.gz	QTLXSRJGECVFKB-MMEMACFNSA-N	1	1	156.229	1.103	1	30		ADEFMO
CC[N@@H+](C)CCC#Cc1cccnc1	13589044	167141394	/nfs/dbraw/zinc/14/13/94/167141394.db2.gz	DGPGTYZUJIIMAU-UHFFFAOYSA-N	1	1	188.274	1.775	1	30	in-vivo	ADEFMO
CC[N@@H+]1CCC=C(/C(C#N)=N/OC)C1	27637498	167204617	/nfs/dbraw/zinc/20/46/17/167204617.db2.gz	UXBZPJBFFQFAKH-ZRDIBKRKSA-N	1	1	193.250	1.164	1	30		ADEFMO
CC[N@H+]1CCC=C(/C(C#N)=N/OC)C1	27637498	167204621	/nfs/dbraw/zinc/20/46/21/167204621.db2.gz	UXBZPJBFFQFAKH-ZRDIBKRKSA-N	1	1	193.250	1.164	1	30		ADEFMO
CO/N=C(/Cl)C1=CCC[N@H+](C)C1	28218152	168074790	/nfs/dbraw/zinc/07/47/90/168074790.db2.gz	JZNLQVXRGSYZSL-CSKARUKUSA-N	1	1	188.658	1.447	1	30		ADEFMO
CO/N=C(/Cl)C1=CCC[N@@H+](C)C1	28218152	168074792	/nfs/dbraw/zinc/07/47/92/168074792.db2.gz	JZNLQVXRGSYZSL-CSKARUKUSA-N	1	1	188.658	1.447	1	30		ADEFMO
CO/N=C(/F)C1=CCC[N@@H+](C)C1	36288989	168074909	/nfs/dbraw/zinc/07/49/09/168074909.db2.gz	ZAKFRDRXPRSOEP-CSKARUKUSA-N	1	1	172.203	1.178	1	30		ADEFMO
CO/N=C(\Cl)C1=CCC[N@H+](C)C1	27633978	168074983	/nfs/dbraw/zinc/07/49/83/168074983.db2.gz	JZNLQVXRGSYZSL-NTMALXAHSA-N	1	1	188.658	1.447	1	30		ADEFMO
CO/N=C(\Cl)C1=CCC[N@@H+](C)C1	27633978	168074984	/nfs/dbraw/zinc/07/49/84/168074984.db2.gz	JZNLQVXRGSYZSL-NTMALXAHSA-N	1	1	188.658	1.447	1	30		ADEFMO
CO/N=C(\F)C1=CCC[N@@H+](C)C1	27638688	168075450	/nfs/dbraw/zinc/07/54/50/168075450.db2.gz	ZAKFRDRXPRSOEP-NTMALXAHSA-N	1	1	172.203	1.178	1	30		ADEFMO
CO/N=C(\CF)C1=CCC[N@@H+](C)C1	27649629	168075590	/nfs/dbraw/zinc/07/55/90/168075590.db2.gz	VEIAUVIBYTUEHP-PKNBQFBNSA-N	1	1	186.230	1.220	1	30		ADEFMO
CON=C1C[C@@H]2CC[C@H](C1)[N@H+]2C	13780869	168199675	/nfs/dbraw/zinc/19/96/75/168199675.db2.gz	RLKNBBVRNYWBCS-DTORHVGOSA-N	1	1	168.240	1.245	1	30		ADEFMO
C#CCON=C1C[C@@H]2CC[C@H](C1)[N@H+]2C	13780845	171028050	/nfs/dbraw/zinc/02/80/50/171028050.db2.gz	UFSPAQAFSVHNMR-PHIMTYICSA-N	1	1	192.262	1.249	1	30		ADEFMO
C[N@@H+]1CC=C(C(=O)C(C)(C)C)CC1	27652784	171047015	/nfs/dbraw/zinc/04/70/15/171047015.db2.gz	MLTBVGXLKQXELB-UHFFFAOYSA-N	1	1	181.279	1.864	1	30		ADEFMO
CCCC=[NH+]c1ccnc(=O)[nH]1	84733843	171131519	/nfs/dbraw/zinc/13/15/19/171131519.db2.gz	PRXDWPZDBOLVDH-WEVVVXLNSA-N	1	1	165.196	1.272	1	30		ADEFMO
C=CC#C[C@@]1(O)C[C@H](C)[N@H+](C)C[C@@H]1C	13135549	171166597	/nfs/dbraw/zinc/16/65/97/171166597.db2.gz	HERPIZXRZSGXDN-SDDRHHMPSA-N	1	1	193.290	1.267	1	30		ADEFMO
C=CC#C[C@@]1(O)C[C@@H](C)[N@H+](C)C[C@@H]1C	13135548	171166794	/nfs/dbraw/zinc/16/67/94/171166794.db2.gz	HERPIZXRZSGXDN-QJPTWQEYSA-N	1	1	193.290	1.267	1	30		ADEFMO
CSCCC/[NH+]=C/C=S	85530759	290738104	/nfs/dbraw/zinc/73/81/04/290738104.db2.gz	ATIULIFJBMTCQN-QPJJXVBHSA-N	1	1	161.295	1.810	1	30	biogenic,in-vitro	ADEFMO