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=C1CC[NH+](C)CC1	13780864	166016248	/nfs/dbraw/zinc/01/62/48/166016248.db2.gz	AXSWEUCJJOJJNV-UHFFFAOYSA-N	1	0	194.278	1.498	1	30		ADEFRO
C#CC[N@@H+](C)[C@@H](C)CCC(=O)OCC	27193368	166017038	/nfs/dbraw/zinc/01/70/38/166017038.db2.gz	KMEGUGJMOGFRAA-JTQLQIEISA-N	1	0	197.278	1.283	1	30		ADEFRO
C#CC[N@@H+](C)[C@H](C)CCC(=O)OCC	27193363	166017380	/nfs/dbraw/zinc/01/73/80/166017380.db2.gz	KMEGUGJMOGFRAA-SNVBAGLBSA-N	1	0	197.278	1.283	1	30		ADEFRO
C#CC[N@@H+](C)[C@H](CF)CC(C)C	95589935	166017603	/nfs/dbraw/zinc/01/76/03/166017603.db2.gz	DJVLAACQKVGQRM-JTQLQIEISA-N	1	0	171.259	1.936	1	30		ADEFRO
C#CCCc1ccccc1C[N+](C)=O	36387627	166017726	/nfs/dbraw/zinc/01/77/26/166017726.db2.gz	FBCSOHBXAFPZNH-RAXLEYEMSA-N	1	0	187.242	1.811	3	30		ADEFRO
C#CC[N@@H+](C)[C@H](CF)CC(=C)C	95591035	166018375	/nfs/dbraw/zinc/01/83/75/166018375.db2.gz	RGSYIBGBLSBYNE-JTQLQIEISA-N	1	0	169.243	1.856	1	30		ADEFRO
C#CC[C@H](C)ON=C1CC[NH+](C)CC1	13780867	166031659	/nfs/dbraw/zinc/03/16/59/166031659.db2.gz	BDDOQUANFGDWCH-JTQLQIEISA-N	1	0	194.278	1.496	1	30		ADEFRO
C#CC[C@@H](C)ON=C1CC[NH+](C)CC1	13780868	166032188	/nfs/dbraw/zinc/03/21/88/166032188.db2.gz	BDDOQUANFGDWCH-SNVBAGLBSA-N	1	0	194.278	1.496	1	30		ADEFRO
C#C[C@H](C)ON=C1CC[NH+](C)CC1	13780850	166036447	/nfs/dbraw/zinc/03/64/47/166036447.db2.gz	CEQICSPZJUIXKJ-VIFPVBQESA-N	1	0	180.251	1.106	1	30		ADEFRO
C#C[C@H](CC)ON=C1CC[NH+](C)CC1	13780858	166037192	/nfs/dbraw/zinc/03/71/92/166037192.db2.gz	RXGUIBOXRUERRJ-LLVKDONJSA-N	1	0	194.278	1.496	1	30		ADEFRO
C#Cc1cncc([C@@H]2C[C@H]3CC[C@@H]2[NH2+]3)c1	28124129	166044829	/nfs/dbraw/zinc/04/48/29/166044829.db2.gz	LHXSTKICBBCVNX-AGIUHOORSA-N	1	0	198.269	1.671	1	30		ADEFRO
C#Cc1cncc([C@H]2C[C@H]3CC[C@@H]2[NH2+]3)c1	28124135	166045400	/nfs/dbraw/zinc/04/54/00/166045400.db2.gz	LHXSTKICBBCVNX-UPJWGTAASA-N	1	0	198.269	1.671	1	30		ADEFRO
C/C(=N\O)[C@H](C)CC#CC[NH+](C)C	27892147	166053986	/nfs/dbraw/zinc/05/39/86/166053986.db2.gz	ZCLFTHXOWJVSSU-HNLKAFMCSA-N	1	0	182.267	1.428	1	30		ADEFRO
C/C(CCC#CC[NH+](C)C)=N\O	27884224	166057093	/nfs/dbraw/zinc/05/70/93/166057093.db2.gz	XAXOWOWRTQJPQD-MDZDMXLPSA-N	1	0	168.240	1.182	1	30	in-vivo	ADEFRO
C/C(CCC#CC[NH+]1CCCC1)=N\O	27881261	166057149	/nfs/dbraw/zinc/05/71/49/166057149.db2.gz	YCDHAFBNBLWUQX-VAWYXSNFSA-N	1	0	194.278	1.716	1	30	in-vivo	ADEFRO
C/C=N\OC[C@@H]1CCC[N@@H+]1C	28373162	166069181	/nfs/dbraw/zinc/06/91/81/166069181.db2.gz	QTLXSRJGECVFKB-CLJBBPMWSA-N	1	0	156.229	1.103	1	30		ADEFRO
C/C=N/OC[C@@H]1CCC[N@@H+]1C	38149280	166069192	/nfs/dbraw/zinc/06/91/92/166069192.db2.gz	QTLXSRJGECVFKB-FVKOELHVSA-N	1	0	156.229	1.103	1	30		ADEFRO
C/C=N/OC[C@H]1CCC[N@@H+]1C	38149281	166069196	/nfs/dbraw/zinc/06/91/96/166069196.db2.gz	QTLXSRJGECVFKB-KLUICZCQSA-N	1	0	156.229	1.103	1	30		ADEFRO
C/C=N\OC[C@H]1CCC[N@@H+]1C	28393926	166070681	/nfs/dbraw/zinc/07/06/81/166070681.db2.gz	QTLXSRJGECVFKB-MMEMACFNSA-N	1	0	156.229	1.103	1	30		ADEFRO
C/[NH+]=C1\CSC=CN1C	169327197	166072244	/nfs/dbraw/zinc/07/22/44/166072244.db2.gz	MXSNXOWKWQBIRL-VOTSOKGWSA-N	1	0	142.227	1.165	1	30		ADEFRO
C[NH+]=CC1C(=O)Nc2ccccc21	100899769	166072861	/nfs/dbraw/zinc/07/28/61/166072861.db2.gz	WIHKMWCRAUMQTD-IZZDOVSWSA-N	1	0	174.203	1.922	1	30		ADEFRO
C=C(C)CN1CC[N+]2(CCCC2)CC1	29335530	166120972	/nfs/dbraw/zinc/12/09/72/166120972.db2.gz	KZEYAZLLCNZDGY-UHFFFAOYSA-N	1	0	195.330	1.489	1	30		ADEFRO
C=C1C=CC=C(C)[C@@H]1[NH3+]	12503961	166144162	/nfs/dbraw/zinc/14/41/62/166144162.db2.gz	RFDXLWZZNPOBLL-MRVPVSSYSA-N	1	0	121.183	1.386	1	30	in-vivo	ADEFRO
C=C1C[NH+]=C2CCCN2C1	18510219	166146415	/nfs/dbraw/zinc/14/64/15/166146415.db2.gz	PKBMKUIODPOYHT-UHFFFAOYSA-N	1	0	136.198	1.051	1	30		ADEFRO
C=C1COC2(CC[NH+](C)CC2)C1	13741163	166149812	/nfs/dbraw/zinc/14/98/12/166149812.db2.gz	DTZOHJVUPMEYBH-UHFFFAOYSA-N	1	0	167.252	1.427	1	30		ADEFRO
C=C1C[C@@H](C[N+](C)(C)C)O[C@H]1C	13650229	166149842	/nfs/dbraw/zinc/14/98/42/166149842.db2.gz	RGRAFNWQVXZWHH-UWVGGRQHSA-N	1	0	170.276	1.426	1	30		ADEFRO
C=CCCC[N+](C)(C)C	2034190	166167110	/nfs/dbraw/zinc/16/71/10/166167110.db2.gz	AKIQDTNKMMEIEP-UHFFFAOYSA-N	1	0	128.239	1.659	1	30		ADEFRO
C=CCCC[n+]1ccn(C)c1C=NO	103253221	166168654	/nfs/dbraw/zinc/16/86/54/166168654.db2.gz	AYTZATKXALOHAK-UHFFFAOYSA-O	1	0	194.258	1.087	1	30		ADEFRO
C=CCN1CC[N+]2(CCCC2)CC1	29332050	166178467	/nfs/dbraw/zinc/17/84/67/166178467.db2.gz	SUYXAYPEGKYFPI-UHFFFAOYSA-N	1	0	181.303	1.099	1	30		ADEFRO
C=CC[N+]1(C)[C@H]2CC[C@@H]1CC(O)C2	13572564	166206773	/nfs/dbraw/zinc/20/67/73/166206773.db2.gz	SDNMXQHFYFCRPC-ZYANWLCNSA-N	1	0	182.287	1.305	1	30		ADEFRO
CC#CCCON=C1CC[NH+](C)CC1	13780862	166227004	/nfs/dbraw/zinc/22/70/04/166227004.db2.gz	CECJHASJCANDPY-UHFFFAOYSA-N	1	0	194.278	1.498	1	30		ADEFRO
CC#CCON=C1CC[NH+](C)CC1	13780852	166228152	/nfs/dbraw/zinc/22/81/52/166228152.db2.gz	ZQWBVNCSJFHHQR-UHFFFAOYSA-N	1	0	180.251	1.108	1	30		ADEFRO
CC(=O)[C@@H](C)CC#CC[NH+](C)C	27892731	166296175	/nfs/dbraw/zinc/29/61/75/166296175.db2.gz	PDSSGGXKHZHTIQ-VIFPVBQESA-N	1	0	167.252	1.167	1	30	in-vivo	ADEFRO
CC(=O)[C@@H](C)CC#CC[NH+]1CCCC1	27882447	166296350	/nfs/dbraw/zinc/29/63/50/166296350.db2.gz	FFWLTEFDRQBMQC-NSHDSACASA-N	1	0	193.290	1.701	1	30	in-vivo	ADEFRO
CC(=O)[C@H](C)CC#CC[NH+](C)C	27892737	166306014	/nfs/dbraw/zinc/30/60/14/166306014.db2.gz	PDSSGGXKHZHTIQ-SECBINFHSA-N	1	0	167.252	1.167	1	30	in-vivo	ADEFRO
CC(=O)[C@H](C)CC#CC[NH+]1CCCC1	27882452	166306724	/nfs/dbraw/zinc/30/67/24/166306724.db2.gz	FFWLTEFDRQBMQC-LLVKDONJSA-N	1	0	193.290	1.701	1	30	in-vivo	ADEFRO
CC(C)(C)[N+](=O)Cc1cccnc1	100072197	166343795	/nfs/dbraw/zinc/34/37/95/166343795.db2.gz	DVGXGOTVCRSYCP-XYOKQWHBSA-N	1	0	178.235	1.809	1	30		ADEFRO
CC(C)(C)[N+](=O)Cc1ccncc1	100897160	166343998	/nfs/dbraw/zinc/34/39/98/166343998.db2.gz	VXCROGKUVZSNPB-XYOKQWHBSA-N	1	0	178.235	1.809	1	30		ADEFRO
CC(C)(C)OC(=O)[C@@]1(C)CC=C[N+]1=O	28570024	166370592	/nfs/dbraw/zinc/37/05/92/166370592.db2.gz	CATUNZUQESWTGP-SNVBAGLBSA-N	1	0	197.234	1.238	1	30		ADEFRO
CC(C)(C)OC(=O)[C@]1(C)CC=C[N+]1=O	28570025	166371095	/nfs/dbraw/zinc/37/10/95/166371095.db2.gz	CATUNZUQESWTGP-JTQLQIEISA-N	1	0	197.234	1.238	1	30		ADEFRO
CC(C)OC(=O)[C@@]1(C)C[C@H](C)C[N+]1=O	28958464	166553874	/nfs/dbraw/zinc/55/38/74/166553874.db2.gz	IWJAETZEHXVSCR-WCBMZHEXSA-N	1	0	199.250	1.318	1	30		ADEFRO
CC(C)OC(=O)[C@]1(C)[C@@H](C)CC[N+]1=O	28958449	166554326	/nfs/dbraw/zinc/55/43/26/166554326.db2.gz	UJITXAIHZBXPFU-WPRPVWTQSA-N	1	0	199.250	1.318	1	30		ADEFRO
CCCCOC(=O)[C@]1(C)CC=C[N+]1=O	28570027	166906154	/nfs/dbraw/zinc/90/61/54/166906154.db2.gz	RXCQDKYOQUPQPL-JTQLQIEISA-N	1	0	197.234	1.239	1	30		ADEFRO
CCCOC(=O)[C@]1(C)C[C@@H](C)C[N+]1=O	28958437	167010323	/nfs/dbraw/zinc/01/03/23/167010323.db2.gz	DTYYLXQWHADYKE-SCZZXKLOSA-N	1	0	199.250	1.319	1	30		ADEFRO
CCCOC(=O)[C@]1(C)[C@@H](C)CC[N+]1=O	28958599	167010383	/nfs/dbraw/zinc/01/03/83/167010383.db2.gz	ANMNZGHWNIBFIS-WPRPVWTQSA-N	1	0	199.250	1.319	1	30		ADEFRO
CCCOC(=O)[C@@]1(C)C[C@H](C)C[N+]1=O	28958440	167010477	/nfs/dbraw/zinc/01/04/77/167010477.db2.gz	DTYYLXQWHADYKE-WCBMZHEXSA-N	1	0	199.250	1.319	1	30		ADEFRO
CCCOC(=O)[C@@]1(C)C[C@@H](C)C[N+]1=O	28958434	167010930	/nfs/dbraw/zinc/01/09/30/167010930.db2.gz	DTYYLXQWHADYKE-PSASIEDQSA-N	1	0	199.250	1.319	1	30		ADEFRO
CCCOC(=O)[C@@]1(C)[C@@H](C)CC[N+]1=O	28958595	167011586	/nfs/dbraw/zinc/01/15/86/167011586.db2.gz	ANMNZGHWNIBFIS-WCBMZHEXSA-N	1	0	199.250	1.319	1	30		ADEFRO
CCCOC(=O)[C@]1(C)C[C@H](C)C[N+]1=O	28958443	167011597	/nfs/dbraw/zinc/01/15/97/167011597.db2.gz	DTYYLXQWHADYKE-WPRPVWTQSA-N	1	0	199.250	1.319	1	30		ADEFRO
CCCOC(=O)[C@@]1(C)[C@H](C)CC[N+]1=O	28958604	167012503	/nfs/dbraw/zinc/01/25/03/167012503.db2.gz	ANMNZGHWNIBFIS-PSASIEDQSA-N	1	0	199.250	1.319	1	30		ADEFRO
CCCOC(=O)[C@]1(C)[C@H](C)CC[N+]1=O	28958607	167012754	/nfs/dbraw/zinc/01/27/54/167012754.db2.gz	ANMNZGHWNIBFIS-SCZZXKLOSA-N	1	0	199.250	1.319	1	30		ADEFRO
CCC[n+]1cccc(/C=N/O)c1	40835899	167096972	/nfs/dbraw/zinc/09/69/72/167096972.db2.gz	GJWUXNHSHHZJPW-JXMROGBWSA-O	1	0	165.216	1.192	1	30		ADEFRO
CCC[n+]1ccc(/C=N/O)cc1	40834514	167097564	/nfs/dbraw/zinc/09/75/64/167097564.db2.gz	DPGVOQFHVPMHFE-UHFFFAOYSA-O	1	0	165.216	1.192	1	30		ADEFRO
CC[N@H+](C)CCC#Cc1cccnc1	13589044	167141389	/nfs/dbraw/zinc/14/13/89/167141389.db2.gz	DGPGTYZUJIIMAU-UHFFFAOYSA-N	1	0	188.274	1.775	1	30	in-vivo	ADEFRO
CCOC(=O)C1=CCC[S@@+](C)C1	28761119	167326433	/nfs/dbraw/zinc/32/64/33/167326433.db2.gz	ZVKOIGFJQUFZGA-LBPRGKRZSA-N	1	0	187.284	1.128	1	30		ADEFRO
CCOC(=O)C1=CCC[S@+](C)C1	28761121	167327290	/nfs/dbraw/zinc/32/72/90/167327290.db2.gz	ZVKOIGFJQUFZGA-GFCCVEGCSA-N	1	0	187.284	1.128	1	30		ADEFRO
CCOC(=O)[C@@]1(CC)C[C@@H](C)C[N+]1=O	28655014	167355733	/nfs/dbraw/zinc/35/57/33/167355733.db2.gz	UPJJQYXLGCHKFM-PSASIEDQSA-N	1	0	199.250	1.319	1	30		ADEFRO
CCOC(=O)[C@@]1(CC)[C@H](C)CC[N+]1=O	28655025	167357248	/nfs/dbraw/zinc/35/72/48/167357248.db2.gz	RQZSZTLSBGIPKL-PSASIEDQSA-N	1	0	199.250	1.319	1	30		ADEFRO
CCOC(=O)[C@@]1(CC)C[C@H](C)C[N+]1=O	28655017	167357542	/nfs/dbraw/zinc/35/75/42/167357542.db2.gz	UPJJQYXLGCHKFM-WCBMZHEXSA-N	1	0	199.250	1.319	1	30		ADEFRO
CCOC(=O)[C@@]1(CC)[C@@H](C)CC[N+]1=O	28655020	167357764	/nfs/dbraw/zinc/35/77/64/167357764.db2.gz	RQZSZTLSBGIPKL-WCBMZHEXSA-N	1	0	199.250	1.319	1	30		ADEFRO
CCOC(=O)[C@]1(CC)[C@@H](C)CC[N+]1=O	28655022	167365690	/nfs/dbraw/zinc/36/56/90/167365690.db2.gz	RQZSZTLSBGIPKL-WPRPVWTQSA-N	1	0	199.250	1.319	1	30		ADEFRO
CCOC(=O)[C@]1(CC)[C@H](C)CC[N+]1=O	28655029	167367421	/nfs/dbraw/zinc/36/74/21/167367421.db2.gz	RQZSZTLSBGIPKL-SCZZXKLOSA-N	1	0	199.250	1.319	1	30		ADEFRO
CC[C@H](C)OC(=O)[C@@]1(C)CC=C[N+]1=O	28570030	167620926	/nfs/dbraw/zinc/62/09/26/167620926.db2.gz	WYZXGGZTXHFAKT-WCBMZHEXSA-N	1	0	197.234	1.238	1	30		ADEFRO
CO/N=C(\C)C12CC[NH+](CC1)C2	13776018	168074670	/nfs/dbraw/zinc/07/46/70/168074670.db2.gz	YFIVCJNETPGEQL-CSKARUKUSA-N	1	0	168.240	1.105	1	30		ADEFRO
CO/N=C(\C)[C@@H](C)CC#CC[NH+](C)C	27892126	168074764	/nfs/dbraw/zinc/07/47/64/168074764.db2.gz	NTTPSZULKXAEFZ-IUZMTQGWSA-N	1	0	196.294	1.600	1	30		ADEFRO
CO/N=C(\Cl)C1=CCC[NH2+]C1	27643269	168074845	/nfs/dbraw/zinc/07/48/45/168074845.db2.gz	LKAUKJVEPDEVHI-YFHOEESVSA-N	1	0	174.631	1.105	1	30		ADEFRO
CO/N=C(\Cl)C12CC[NH+](CC1)C2	27426870	168074893	/nfs/dbraw/zinc/07/48/93/168074893.db2.gz	GWMYUNBUMFCDJW-YFHOEESVSA-N	1	0	188.658	1.281	1	30		ADEFRO
CO/N=C(/F)C1=CCC[N@H+](C)C1	36288989	168074905	/nfs/dbraw/zinc/07/49/05/168074905.db2.gz	ZAKFRDRXPRSOEP-CSKARUKUSA-N	1	0	172.203	1.178	1	30		ADEFRO
CO/N=C(\F)[C@@H]1C[NH+]2CCC1CC2	13775997	168074935	/nfs/dbraw/zinc/07/49/35/168074935.db2.gz	DNYJYFSXGOMRNZ-IDTVXWRCSA-N	1	0	186.230	1.258	1	30	in-vivo	ADEFRO
CO/N=C(\C)CCC#CC[NH+](C)C	27887734	168075226	/nfs/dbraw/zinc/07/52/26/168075226.db2.gz	VDSGWMCJVJVZDT-ZHACJKMWSA-N	1	0	182.267	1.354	1	30		ADEFRO
CO/N=C(\C)[C@H]1C[NH+]2CCC1CC2	4862576	168075289	/nfs/dbraw/zinc/07/52/89/168075289.db2.gz	SCYYTKLLOUAPOS-MXBGMFSPSA-N	1	0	182.267	1.351	1	30		ADEFRO
CO/N=C(\C)[C@H](C)CC#CC[NH+](C)C	27892131	168075390	/nfs/dbraw/zinc/07/53/90/168075390.db2.gz	NTTPSZULKXAEFZ-PJSNMCHCSA-N	1	0	196.294	1.600	1	30		ADEFRO
CO/N=C/[C@@H](C)CC#CC[NH+](C)C	27881246	168075409	/nfs/dbraw/zinc/07/54/09/168075409.db2.gz	UEMQRYWEVFSZSB-SPQRFVMMSA-N	1	0	182.267	1.210	1	30		ADEFRO
CO/N=C(\F)C1=CCC[N@H+](C)C1	27638688	168075442	/nfs/dbraw/zinc/07/54/42/168075442.db2.gz	ZAKFRDRXPRSOEP-NTMALXAHSA-N	1	0	172.203	1.178	1	30		ADEFRO
CO/N=C(\F)C12CC[NH+](CC1)C2	27426875	168075507	/nfs/dbraw/zinc/07/55/07/168075507.db2.gz	JCXVTXBMKLLPAU-YFHOEESVSA-N	1	0	172.203	1.012	1	30		ADEFRO
CO/N=C/[C@H](C)CC#CC[NH+](C)C	27881253	168075529	/nfs/dbraw/zinc/07/55/29/168075529.db2.gz	UEMQRYWEVFSZSB-OYVNLZQHSA-N	1	0	182.267	1.210	1	30		ADEFRO
CO/N=C(\CF)C1=CCC[N@H+](C)C1	27649629	168075589	/nfs/dbraw/zinc/07/55/89/168075589.db2.gz	VEIAUVIBYTUEHP-PKNBQFBNSA-N	1	0	186.230	1.220	1	30		ADEFRO
CO/N=C(\F)[C@H]1C[NH+]2CCC1CC2	13775998	168075625	/nfs/dbraw/zinc/07/56/25/168075625.db2.gz	DNYJYFSXGOMRNZ-HXFLENJLSA-N	1	0	186.230	1.258	1	30	in-vivo	ADEFRO
CO/N=C(\C)[C@@H]1C[NH+]2CCC1CC2	13775996	168075722	/nfs/dbraw/zinc/07/57/22/168075722.db2.gz	SCYYTKLLOUAPOS-NGPGYTDTSA-N	1	0	182.267	1.351	1	30		ADEFRO
CON=C1C[C@@H]2CC[C@H](C1)[N@@H+]2C	13780869	168199673	/nfs/dbraw/zinc/19/96/73/168199673.db2.gz	RLKNBBVRNYWBCS-DTORHVGOSA-N	1	0	168.240	1.245	1	30		ADEFRO
CSC(c1ccccc1)[N+](C)=O	1629985	168296202	/nfs/dbraw/zinc/29/62/02/168296202.db2.gz	GWZKIUIANMYICW-KTKRTIGZSA-N	1	0	181.260	1.936	1	30		ADEFRO
C[C@@H](/C=N/O)CC#CC[NH+](C)C	27890633	168318360	/nfs/dbraw/zinc/31/83/60/168318360.db2.gz	PZJBFYVPTOHWSK-NCXKZPMSSA-N	1	0	168.240	1.038	1	30	in-vivo	ADEFRO
C[C@@H](/C=N/O)CC#CC[NH+]1CCCC1	27875643	168318446	/nfs/dbraw/zinc/31/84/46/168318446.db2.gz	AVBRLEVRCOCAPV-KPMWUXBGSA-N	1	0	194.278	1.572	1	30	in-vivo	ADEFRO
C[C@@H](C=O)CC#CC[NH+]1CCCC1	27894010	168331317	/nfs/dbraw/zinc/33/13/17/168331317.db2.gz	ANFIYTWUBHBZCU-LLVKDONJSA-N	1	0	179.263	1.311	1	30		ADEFRO
C[C@H]1OC2(CC[NH+](C)CC2)C/C1=N\O	3926731	168671741	/nfs/dbraw/zinc/67/17/41/168671741.db2.gz	AOLIHOHUBWJEAX-ITCPUHJZSA-N	1	0	198.266	1.090	1	30		ADEFRO
Cc1nnsc1C[N+](=O)C(C)(C)C	40981200	168997419	/nfs/dbraw/zinc/99/74/19/168997419.db2.gz	ZRIWDMKNOGACPR-WZUFQYTHSA-N	1	0	199.279	1.574	1	30		ADEFRO
NC(=[NH2+])c1ccc(CS)s1	28009963	169140966	/nfs/dbraw/zinc/14/09/66/169140966.db2.gz	CKSGLTOWMYFVDC-UHFFFAOYSA-N	1	0	172.278	1.462	1	30		ADEFRO
[NH3+]CCCO/N=C\c1ccc(F)cc1	45258748	169183904	/nfs/dbraw/zinc/18/39/04/169183904.db2.gz	YYDCIANTAHWWDD-JYRVWZFOSA-N	1	0	196.225	1.525	1	30		ADEFRO
[NH3+][C@@H](CS)COCc1ccccc1	28255050	169246244	/nfs/dbraw/zinc/24/62/44/169246244.db2.gz	QOTONXGZIWACHG-SNVBAGLBSA-N	1	0	197.303	1.460	1	30		ADEFRO
[NH3+][C@@H]1CCc2ccccc2C/C1=N/O	66102191	169257445	/nfs/dbraw/zinc/25/74/45/169257445.db2.gz	JSVRMGJPPBJNFY-QGDAWOFLSA-N	1	0	190.246	1.333	1	30		ADEFRO
[NH3+][C@H](CS)COCc1ccccc1	28255054	169268535	/nfs/dbraw/zinc/26/85/35/169268535.db2.gz	QOTONXGZIWACHG-JTQLQIEISA-N	1	0	197.303	1.460	1	30		ADEFRO
[NH3+][C@H]1CCc2ccccc2C/C1=N/O	66102189	169275494	/nfs/dbraw/zinc/27/54/94/169275494.db2.gz	JSVRMGJPPBJNFY-KAMHRAILSA-N	1	0	190.246	1.333	1	30		ADEFRO
O=CCCCC1CC[NH2+]CC1	12504451	169397045	/nfs/dbraw/zinc/39/70/45/169397045.db2.gz	HADYAKDSDIXWOF-UHFFFAOYSA-N	1	0	155.241	1.355	1	30	in-vivo	ADEFRO
C[S+](C)CCc1ccc(O)c(O)c1	6068400	171018687	/nfs/dbraw/zinc/01/86/87/171018687.db2.gz	QYURSGKFIBDTMW-UHFFFAOYSA-O	1	0	199.295	1.518	1	30		ADEFRO
CCC#CCON=C1CC[NH+](C)CC1	13780860	171027902	/nfs/dbraw/zinc/02/79/02/171027902.db2.gz	QOIDWPGIOMVOIY-UHFFFAOYSA-N	1	0	194.278	1.498	1	30		ADEFRO
C#CCON=C1C[C@@H]2CC[C@H](C1)[N@@H+]2C	13780845	171028047	/nfs/dbraw/zinc/02/80/47/171028047.db2.gz	UFSPAQAFSVHNMR-PHIMTYICSA-N	1	0	192.262	1.249	1	30		ADEFRO
C[C@@H]1OC2(CC[NH+](C)CC2)C/C1=N\O	13741166	171028059	/nfs/dbraw/zinc/02/80/59/171028059.db2.gz	AOLIHOHUBWJEAX-QMIUEANQSA-N	1	0	198.266	1.090	1	30		ADEFRO
C#C[C@@H](CC)ON=C1CC[NH+](C)CC1	13780857	171028088	/nfs/dbraw/zinc/02/80/88/171028088.db2.gz	RXGUIBOXRUERRJ-NSHDSACASA-N	1	0	194.278	1.496	1	30		ADEFRO
C#C[C@@H](C)ON=C1CC[NH+](C)CC1	13780849	171028207	/nfs/dbraw/zinc/02/82/07/171028207.db2.gz	CEQICSPZJUIXKJ-SECBINFHSA-N	1	0	180.251	1.106	1	30		ADEFRO
C#CCCON=C1CC[NH+](C)CC1	13780854	171028309	/nfs/dbraw/zinc/02/83/09/171028309.db2.gz	LFWAHJWATVJSQS-UHFFFAOYSA-N	1	0	180.251	1.108	1	30		ADEFRO
C[N+]1(C)CCC[C@H]1/C=C1\CCCC1=O	13554138	171028410	/nfs/dbraw/zinc/02/84/10/171028410.db2.gz	KBVPDLQUWWGHRG-USKTWTLRSA-N	1	0	194.298	1.905	1	30		ADEFRO
C[N@H+]1CC=C(C(=O)C(C)(C)C)CC1	27652784	171047012	/nfs/dbraw/zinc/04/70/12/171047012.db2.gz	MLTBVGXLKQXELB-UHFFFAOYSA-N	1	0	181.279	1.864	1	30		ADEFRO
N#Cc1ccc2c(c1)[C@@H]1C[NH2+]C[C@H]2C1	28526639	171047338	/nfs/dbraw/zinc/04/73/38/171047338.db2.gz	LZJKYCFNHCYHCM-ZJUUUORDSA-N	1	0	184.242	1.732	1	30		ADEFRO
CC(C)(C)SC[C@H]([NH3+])CS	28254957	171047568	/nfs/dbraw/zinc/04/75/68/171047568.db2.gz	XGRFXFHALHYRDG-ZCFIWIBFSA-N	1	0	179.354	1.775	1	30		ADEFRO
N#Cc1ccc2c(c1)[C@H]1C[NH2+]C[C@@H]2C1	28526638	171047585	/nfs/dbraw/zinc/04/75/85/171047585.db2.gz	LZJKYCFNHCYHCM-VHSXEESVSA-N	1	0	184.242	1.732	1	30		ADEFRO
CC(C)(C)SC[C@@H]([NH3+])CS	28254951	171048113	/nfs/dbraw/zinc/04/81/13/171048113.db2.gz	XGRFXFHALHYRDG-LURJTMIESA-N	1	0	179.354	1.775	1	30		ADEFRO
C[C@@H]1OC2(CC[NH+](C)CC2)C/C1=N/O	100725932	171145327	/nfs/dbraw/zinc/14/53/27/171145327.db2.gz	AOLIHOHUBWJEAX-HXFLENJLSA-N	1	0	198.266	1.090	1	30		ADEFRO
CN(C)C(/C=N/O)=[NH+]\c1ccccc1	101469587	171145769	/nfs/dbraw/zinc/14/57/69/171145769.db2.gz	VSERGSFECBVGRI-GWPDKMJPSA-N	1	0	191.234	1.738	1	30		ADEFRO
C=CC#C[C@@]1(O)C[C@H](C)[N@@H+](C)C[C@@H]1C	13135549	171166596	/nfs/dbraw/zinc/16/65/96/171166596.db2.gz	HERPIZXRZSGXDN-SDDRHHMPSA-N	1	0	193.290	1.267	1	30		ADEFRO
C=CC#C[C@@]1(O)C[C@@H](C)[N@@H+](C)C[C@@H]1C	13135548	171166791	/nfs/dbraw/zinc/16/67/91/171166791.db2.gz	HERPIZXRZSGXDN-QJPTWQEYSA-N	1	0	193.290	1.267	1	30		ADEFRO
C[NH+](C)CC#Cc1n[nH]c2ccccc12	66252121	171200336	/nfs/dbraw/zinc/20/03/36/171200336.db2.gz	RQLKKFJNBKOUGI-UHFFFAOYSA-N	1	0	199.257	1.476	1	30		ADEFRO
CC(=O)[C@@H]1CCC[N+]1(C)C	103586165	290733714	/nfs/dbraw/zinc/73/37/14/290733714.db2.gz	FLEXQPOXEHJLKW-QMMMGPOBSA-O	1	0	142.222	1.297	1	30	biogenic,in-vitro	ADEFRO
CCCC/[NH+]=C/C=S	85489186	290737005	/nfs/dbraw/zinc/73/70/05/290737005.db2.gz	DEHWMQMIKPOPRS-FNORWQNLSA-N	1	0	129.228	1.857	1	30	biogenic,in-vitro	ADEFRO
C[N+](C)(C)CCC#Cc1cccnc1	13589046	717108771	/nfs/dbraw/zinc/10/87/71/717108771.db2.gz	JQKQKNBETGQINK-UHFFFAOYSA-N	1	0	189.282	1.529	1	30		ADEFRO