smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@H](C#N)n1c[nH+]c(N)c1	685951076	537831500	/nfs/dbraw/zinc/83/15/00/537831500.db2.gz	HYUZZFNDAJESDL-RXMQYKEDSA-N	1	2	136.158	0.550	50	30		ACEALO
CC[C@@H](C#N)n1c[nH+]c(N)c1	685951304	537831965	/nfs/dbraw/zinc/83/19/65/537831965.db2.gz	ZABXYJYGFUBOTH-LURJTMIESA-N	1	2	150.185	0.940	50	30		ACEALO
CC[C@H](C#N)n1c[nH+]c(N)c1	685951305	537832216	/nfs/dbraw/zinc/83/22/16/537832216.db2.gz	ZABXYJYGFUBOTH-ZCFIWIBFSA-N	1	2	150.185	0.940	50	30		ACEALO
C[C@@H](C#N)n1c[nH+]c(N)c1	685951078	537832867	/nfs/dbraw/zinc/83/28/67/537832867.db2.gz	HYUZZFNDAJESDL-YFKPBYRVSA-N	1	2	136.158	0.550	50	30		ACEALO
C#C[C@H]1CC[C@H](C(=O)OC)[NH2+]C1	238329021	573270289	/nfs/dbraw/zinc/27/02/89/573270289.db2.gz	GWLGJHDGNFMINM-JGVFFNPUSA-N	1	2	167.208	0.161	50	30		ACEALO
CC1C(=O)N(O)[C@@H]2CCCC[C@H]2[N+]1=O	100385187	673968991	/nfs/dbraw/zinc/96/89/91/673968991.db2.gz	HCIQWAQDKKPTED-HTQZYQBOSA-N	1	2	198.222	0.500	50	30		ACEALO
N[NH+]=C(N)c1ccncc1Cl	85704984	573123626	/nfs/dbraw/zinc/12/36/26/573123626.db2.gz	VOBBZYHEKYMBGR-UHFFFAOYSA-N	1	2	170.603	0.314	50	30		ACEALO
C#C[C@@H]1CC[C@H](C(=O)OC)[NH2+]C1	238327212	573266407	/nfs/dbraw/zinc/26/64/07/573266407.db2.gz	GWLGJHDGNFMINM-HTQZYQBOSA-N	1	2	167.208	0.161	50	30		ACEALO
NC(=[NH2+])NC(=O)c1cccc(Cl)c1	96746311	573641928	/nfs/dbraw/zinc/64/19/28/573641928.db2.gz	NDVOQYWEZXEZCZ-UHFFFAOYSA-N	1	2	197.625	0.754	50	30		ACEALO
C#C[C@H]1CC[C@@H](C(=O)OC)[NH2+]C1	223780484	574035081	/nfs/dbraw/zinc/03/50/81/574035081.db2.gz	GWLGJHDGNFMINM-YUMQZZPRSA-N	1	2	167.208	0.161	50	30		ACEALO
CCC#CC[N@H+]1CC(=O)N(C)[C@@H](C)C1	670437327	486740456	/nfs/dbraw/zinc/74/04/56/486740456.db2.gz	VHAXFEQGBXRKND-JTQLQIEISA-N	1	2	194.278	0.562	50	30		ACEALO
CCC#CC[N@@H+]1CC(=O)N(C)[C@@H](C)C1	670437327	486740460	/nfs/dbraw/zinc/74/04/60/486740460.db2.gz	VHAXFEQGBXRKND-JTQLQIEISA-N	1	2	194.278	0.562	50	30		ACEALO
CC1C(=O)N(O)[C@H]2CCCC[C@@H]2[N+]1=O	23114657	697619123	/nfs/dbraw/zinc/61/91/23/697619123.db2.gz	HCIQWAQDKKPTED-YUMQZZPRSA-N	1	2	198.222	0.500	50	30		ACEALO
C(#CC1CC1)C[NH+]1CCOCC1	22018386	697619194	/nfs/dbraw/zinc/61/91/94/697619194.db2.gz	ZVDWXNXMVBGLHN-UHFFFAOYSA-N	1	2	165.236	0.732	50	30		ACEALO
CC1C(=O)N(O)[C@H](C)C(C)(C)[N+]1=O	4337153	342990411	/nfs/dbraw/zinc/99/04/11/342990411.db2.gz	VYSAKSKGZSGFMC-ZCFIWIBFSA-N	1	2	186.211	0.356	50	30		ACEALO
CC1C(=O)N(O)[C@@H](C)C(C)(C)[N+]1=O	4337154	342990459	/nfs/dbraw/zinc/99/04/59/342990459.db2.gz	VYSAKSKGZSGFMC-LURJTMIESA-N	1	2	186.211	0.356	50	30		ACEALO
CCC[NH2+]CC#N	20056537	343066691	/nfs/dbraw/zinc/06/66/91/343066691.db2.gz	YOEHYACECVSKEQ-UHFFFAOYSA-N	1	2	98.149	0.510	50	30		ACEALO
C[N@H+](CCC#N)C[C@H]1CO1	19833409	343061485	/nfs/dbraw/zinc/06/14/85/343061485.db2.gz	RGTWUWWGJZORLS-ZETCQYMHSA-N	1	2	140.186	0.231	50	30	in-vitro	ACEALO
C#CC[NH+](CC#C)CC#C	25695757	166017366	/nfs/dbraw/zinc/01/73/66/166017366.db2.gz	ZHOBJWVNWMQMLF-UHFFFAOYSA-N	1	2	131.178	0.188	50	30		ACEALO
C#CC[NH+]1CCC(=O)CC1	19506682	166020164	/nfs/dbraw/zinc/02/01/64/166020164.db2.gz	QFDTVCZEYDRQIQ-UHFFFAOYSA-N	1	2	137.182	0.285	50	30	in-vitro	ACEALO
C#CC[NH2+]CC(F)F	37755663	166021715	/nfs/dbraw/zinc/02/17/15/166021715.db2.gz	PBYJGCLFFDGNRI-UHFFFAOYSA-N	1	2	119.114	0.474	50	30		ACEALO
C#CCn1cc[nH+]c1	35143427	166035915	/nfs/dbraw/zinc/03/59/15/166035915.db2.gz	UGOQKSGJGCADAG-UHFFFAOYSA-N	1	2	106.128	0.516	50	30	in-vitro	ACEALO
C#Cc1c[nH+]cn1C	6553981	166043315	/nfs/dbraw/zinc/04/33/15/166043315.db2.gz	JFOSWQQRTHDTGG-UHFFFAOYSA-N	1	2	106.128	0.401	50	30		ACEALO
C/C(C[NH+]1CCOCC1)=N\O	20028482	166056842	/nfs/dbraw/zinc/05/68/42/166056842.db2.gz	ZYZSDLUYPFRZJB-BQYQJAHWSA-N	1	2	158.201	0.169	50	30		ACEALO
CNC(=S)NCCCn1cc[nH+]c1	4066921	166069752	/nfs/dbraw/zinc/06/97/52/166069752.db2.gz	IKGBJMGGNGHTRK-UHFFFAOYSA-N	1	2	198.295	0.778	50	30		ACEALO
C=C(C)C(=O)OCC[NH+]1CCOCC1	31302726	166113769	/nfs/dbraw/zinc/11/37/69/166113769.db2.gz	MNZNJOQNLFEAKG-UHFFFAOYSA-N	1	2	199.250	0.438	50	30		ACEALO
C=C1C[NH2+][C@H](C(=O)OC)C1	39087323	166149438	/nfs/dbraw/zinc/14/94/38/166149438.db2.gz	LJGDVVRRCYVQKF-LURJTMIESA-N	1	2	141.170	0.078	50	30		ACEALO
C=CC[NH+]1CCC(=O)CC1	12336808	166177001	/nfs/dbraw/zinc/17/70/01/166177001.db2.gz	IFGPIJRMICXHER-UHFFFAOYSA-N	1	2	139.198	0.837	50	30	in-vitro	ACEALO
C=CC[NH+]1CCN(C(=O)C2CC2)CC1	20160871	166178604	/nfs/dbraw/zinc/17/86/04/166178604.db2.gz	WPXSKDCEKBLBPN-UHFFFAOYSA-N	1	2	194.278	0.727	50	30		ACEALO
C=CC[NH+]1CCN(C(=O)CC)CC1	20572684	166179932	/nfs/dbraw/zinc/17/99/32/166179932.db2.gz	XGEDTXJXOOFREU-UHFFFAOYSA-N	1	2	182.267	0.727	50	30		ACEALO
C=CCNC(=O)[C@@H](C)[NH+]1CCOCC1	58140681	166184044	/nfs/dbraw/zinc/18/40/44/166184044.db2.gz	RNVJKCWUKKEWSD-SECBINFHSA-N	1	2	198.266	0.009	50	30		ACEALO
C=CCNC(=O)[C@H](C)[NH+]1CCOCC1	58140674	166186240	/nfs/dbraw/zinc/18/62/40/166186240.db2.gz	RNVJKCWUKKEWSD-VIFPVBQESA-N	1	2	198.266	0.009	50	30		ACEALO
C=CC[NH2+]CC(=O)OCC	3201468	166187668	/nfs/dbraw/zinc/18/76/68/166187668.db2.gz	JZXVIASGAMNRDD-UHFFFAOYSA-N	1	2	143.186	0.325	50	30	in-vitro	ACEALO
C=CCNc1[nH+]cnc2c1cnn2C	1577347	166194355	/nfs/dbraw/zinc/19/43/55/166194355.db2.gz	VTBQZNUIQOPPNO-UHFFFAOYSA-N	1	2	189.222	0.961	50	30		ACEALO
C=CCn1c[nH+]c(N)c1	166556869	166210948	/nfs/dbraw/zinc/21/09/48/166210948.db2.gz	WKWRMSKCJNMACM-UHFFFAOYSA-N	1	2	123.159	0.651	50	30		ACEALO
CC(=N\O)/C(C[N+](C)(C)C)=N\O	5816478	166230508	/nfs/dbraw/zinc/23/05/08/166230508.db2.gz	NYTOAEQMUKGCRG-FFELTBSMSA-O	1	2	174.224	0.373	50	30		ACEALO
CC(C)(C)/C(N)=[NH+]\O	15937662	166343996	/nfs/dbraw/zinc/34/39/96/166343996.db2.gz	CVOGFMYWFRFWEQ-UHFFFAOYSA-N	1	2	116.164	0.779	50	30	in-vitro	ACEALO
CC(C)(C)[NH2+]CC#N	19872689	166363003	/nfs/dbraw/zinc/36/30/03/166363003.db2.gz	KOOCPROKRWKLJI-UHFFFAOYSA-N	1	2	112.176	0.898	50	30	in-vitro	ACEALO
CC(C)(C)[C@H]([NH3+])C#N	34518791	166379721	/nfs/dbraw/zinc/37/97/21/166379721.db2.gz	YMBBAMWCPVGAEW-RXMQYKEDSA-N	1	2	112.176	0.883	50	30	in-vitro	ACEALO
CC(C)(C=O)[NH+]1CCOCC1	20246806	166392384	/nfs/dbraw/zinc/39/23/84/166392384.db2.gz	WWILHZQYNPQALT-UHFFFAOYSA-N	1	2	157.213	0.296	50	30	in-vitro	ACEALO
CC(C)[C@H]([NH3+])C#N	37632303	166606826	/nfs/dbraw/zinc/60/68/26/166606826.db2.gz	ZMMPZEFSSVTIIW-RXMQYKEDSA-N	1	2	98.149	0.493	50	30	in-vitro	ACEALO
CC(C)[C@H](O)[C@@H](C#N)C[NH+](C)C	48252134	166612898	/nfs/dbraw/zinc/61/28/98/166612898.db2.gz	WNWQYTMBQDNMKK-IUCAKERBSA-N	1	2	170.256	0.705	50	30		ACEALO
CC1(C)C/C(=N\O)C(=O)C(C)(C)[NH2+]1	4871638	166665976	/nfs/dbraw/zinc/66/59/76/166665976.db2.gz	GTUIUAIIFKBWBO-UXBLZVDNSA-N	1	2	184.239	0.936	50	30		ACEALO
CCC[C@@H](C#N)[NH2+]C	26515258	167026413	/nfs/dbraw/zinc/02/64/13/167026413.db2.gz	GRIQUVSERHHWAY-LURJTMIESA-N	1	2	112.176	0.898	50	30	in-vitro	ACEALO
CCC[C@@H]([NH3+])C#N	13549162	167044299	/nfs/dbraw/zinc/04/42/99/167044299.db2.gz	RPMBPYXLPIWSFJ-RXMQYKEDSA-N	1	2	98.149	0.637	50	30	in-vitro	ACEALO
CCC[C@H](C#N)[NH2+]C	26515256	167061290	/nfs/dbraw/zinc/06/12/90/167061290.db2.gz	GRIQUVSERHHWAY-ZCFIWIBFSA-N	1	2	112.176	0.898	50	30	in-vitro	ACEALO
CCC[C@H]([NH3+])C#N	13549165	167077933	/nfs/dbraw/zinc/07/79/33/167077933.db2.gz	RPMBPYXLPIWSFJ-YFKPBYRVSA-N	1	2	98.149	0.637	50	30	in-vitro	ACEALO
CC[N@H+]1CC(=O)C=C(C)C1	54954722	167198066	/nfs/dbraw/zinc/19/80/66/167198066.db2.gz	KUUGCVHMDKEFIE-UHFFFAOYSA-N	1	2	139.198	0.837	50	30		ACEALO
CC[N@@H+]1CC(=O)C=C(C)C1	54954722	167198071	/nfs/dbraw/zinc/19/80/71/167198071.db2.gz	KUUGCVHMDKEFIE-UHFFFAOYSA-N	1	2	139.198	0.837	50	30		ACEALO
CC[NH2+]C(C)(C)C#N	20177638	167254073	/nfs/dbraw/zinc/25/40/73/167254073.db2.gz	HOFRQIRBOREDMY-UHFFFAOYSA-N	1	2	112.176	0.898	50	30	in-vitro	ACEALO
CC[NH2+]CC#N	19274821	167259054	/nfs/dbraw/zinc/25/90/54/167259054.db2.gz	VXAOLDZFARINGE-UHFFFAOYSA-N	1	2	84.122	0.119	50	30		ACEALO
CC[NH2+][C@@H](C)C#N	20177357	167282163	/nfs/dbraw/zinc/28/21/63/167282163.db2.gz	NDVZMKCMHIWQGQ-YFKPBYRVSA-N	1	2	98.149	0.508	50	30		ACEALO
CC[NH2+][C@@H](C#N)CC	34939471	167282250	/nfs/dbraw/zinc/28/22/50/167282250.db2.gz	BXFJQFPWXDXFSD-ZCFIWIBFSA-N	1	2	112.176	0.898	50	30		ACEALO
CC[NH2+][C@H](C#N)CC	34939470	167294192	/nfs/dbraw/zinc/29/41/92/167294192.db2.gz	BXFJQFPWXDXFSD-LURJTMIESA-N	1	2	112.176	0.898	50	30		ACEALO
CC[NH2+][C@H](C)C#N	20177359	167294751	/nfs/dbraw/zinc/29/47/51/167294751.db2.gz	NDVZMKCMHIWQGQ-RXMQYKEDSA-N	1	2	98.149	0.508	50	30		ACEALO
CCOCCC/C(N)=[NH+]/O	19436802	167385026	/nfs/dbraw/zinc/38/50/26/167385026.db2.gz	VFFWTZYRDRSXGT-UHFFFAOYSA-N	1	2	146.190	0.550	50	30		ACEALO
CC[C@H](C#N)[NH+]1CCC(C(N)=O)CC1	43556080	167586471	/nfs/dbraw/zinc/58/64/71/167586471.db2.gz	YVSXAZSMLCLFDD-SECBINFHSA-N	1	2	195.266	0.486	50	30		ACEALO
C[NH2+][C@@H](C)C#N	20177351	168031249	/nfs/dbraw/zinc/03/12/49/168031249.db2.gz	MTKGPLGETVCLCF-BYPYZUCNSA-N	1	2	84.122	0.118	50	30	in-vitro	ACEALO
C[NH2+][C@@](C)(C#N)C1CC1	34939447	168045102	/nfs/dbraw/zinc/04/51/02/168045102.db2.gz	OZLQTEIBZXQTLQ-ZETCQYMHSA-N	1	2	124.187	0.898	50	30	in-vitro	ACEALO
C[NH2+][C@H](C)C#N	20177354	168048163	/nfs/dbraw/zinc/04/81/63/168048163.db2.gz	MTKGPLGETVCLCF-SCSAIBSYSA-N	1	2	84.122	0.118	50	30	in-vitro	ACEALO
C[NH2+][C@](C)(C#N)C1CC1	34939446	168060998	/nfs/dbraw/zinc/06/09/98/168060998.db2.gz	OZLQTEIBZXQTLQ-SSDOTTSWSA-N	1	2	124.187	0.898	50	30	in-vitro	ACEALO
COC(=O)C1CC[NH+](CCC#N)CC1	19510627	168083659	/nfs/dbraw/zinc/08/36/59/168083659.db2.gz	OFAZMLKXFXBXJC-UHFFFAOYSA-N	1	2	196.250	0.785	50	30		ACEALO
COCCC/C(N)=[NH+]/O	19472589	168152818	/nfs/dbraw/zinc/15/28/18/168152818.db2.gz	GHABASVZKLTRCC-UHFFFAOYSA-N	1	2	132.163	0.159	50	30	in-vitro	ACEALO
COc1cc[nH+]c(N(C)N)c1C#N	1386080	168280165	/nfs/dbraw/zinc/28/01/65/168280165.db2.gz	XHLRZEBFKDFTCZ-UHFFFAOYSA-N	1	2	178.195	0.272	50	30		ACEALO
CSCCC/C(N)=[NH+]/O	38063692	168301075	/nfs/dbraw/zinc/30/10/75/168301075.db2.gz	WBKZPGCSQTXMOS-UHFFFAOYSA-N	1	2	148.231	0.876	50	30		ACEALO
CSC[C@](C)([NH3+])C#N	45220314	168304318	/nfs/dbraw/zinc/30/43/18/168304318.db2.gz	AZWPTLGTGVMWRE-RXMQYKEDSA-N	1	2	130.216	0.590	50	30		ACEALO
CSC[C@@](C)([NH3+])C#N	45220311	168304447	/nfs/dbraw/zinc/30/44/47/168304447.db2.gz	AZWPTLGTGVMWRE-YFKPBYRVSA-N	1	2	130.216	0.590	50	30		ACEALO
C[C@@H](/C(N)=N\O)n1cc[nH+]c1	43516396	168318091	/nfs/dbraw/zinc/31/80/91/168318091.db2.gz	DKPHUPIEWFKDPZ-YFKPBYRVSA-N	1	2	154.173	0.191	50	30	in-vitro	ACEALO
C[C@@H](O)CC#CC[NH+]1CCOCC1	19830980	168389441	/nfs/dbraw/zinc/38/94/41/168389441.db2.gz	YAOKOEZIJZDOHS-SNVBAGLBSA-N	1	2	183.251	0.093	50	30		ACEALO
Cc1noc(C)c1CC/C(N)=[NH+]\O	12395545	168999250	/nfs/dbraw/zinc/99/92/50/168999250.db2.gz	RGEROPKBPNAKHU-UHFFFAOYSA-N	1	2	183.211	0.970	50	30		ACEALO
Cn1cccc1/C(N)=[NH+]/O	39078563	169048648	/nfs/dbraw/zinc/04/86/48/169048648.db2.gz	LSOIQVCHWAYWHE-UHFFFAOYSA-N	1	2	139.158	0.120	50	30	in-vitro	ACEALO
Cn1c[nH+]cc1CC#N	330926	169057902	/nfs/dbraw/zinc/05/79/02/169057902.db2.gz	PZMMOAYLVDGGJQ-UHFFFAOYSA-N	1	2	121.143	0.486	50	30	in-vitro	ACEALO
N#CNC(=[NH2+])C1CC1	58836584	169091356	/nfs/dbraw/zinc/09/13/56/169091356.db2.gz	YMNZYWAFGJXJIV-UHFFFAOYSA-N	1	2	109.132	0.235	50	30		ACEALO
N#CCCc1c[nH+]c[nH]1	34419483	169095963	/nfs/dbraw/zinc/09/59/63/169095963.db2.gz	YKQYRFMFIZBNIN-UHFFFAOYSA-N	1	2	121.143	0.866	50	30	in-vitro	ACEALO
N#CCCc1c[nH]c[nH+]1	34419483	169095964	/nfs/dbraw/zinc/09/59/64/169095964.db2.gz	YKQYRFMFIZBNIN-UHFFFAOYSA-N	1	2	121.143	0.866	50	30	in-vitro	ACEALO
N#CCCn1cc[nH+]c1	2387555	169096068	/nfs/dbraw/zinc/09/60/68/169096068.db2.gz	XEQIISVRKIKCLQ-UHFFFAOYSA-N	1	2	121.143	0.797	50	30	in-vitro	ACEALO
N#CC[NH+]1CCCCC1	19506268	169096226	/nfs/dbraw/zinc/09/62/26/169096226.db2.gz	CLVBVRODHJFTGF-UHFFFAOYSA-N	1	2	124.187	0.996	50	30	in-vitro	ACEALO
N#CC[NH+]1CCCC1	19488582	169097212	/nfs/dbraw/zinc/09/72/12/169097212.db2.gz	NPRYXVXVLCYBNS-UHFFFAOYSA-N	1	2	110.160	0.606	50	30	in-vitro	ACEALO
N#CC[C@@H]([NH3+])c1ccccn1	71495355	169099962	/nfs/dbraw/zinc/09/99/62/169099962.db2.gz	JQFYCENTMKDUBW-SSDOTTSWSA-N	1	2	147.181	0.995	50	30		ACEALO
N#CC[C@H]([NH3+])c1ccccn1	71495356	169101286	/nfs/dbraw/zinc/10/12/86/169101286.db2.gz	JQFYCENTMKDUBW-ZETCQYMHSA-N	1	2	147.181	0.995	50	30		ACEALO
N#CCc1c[nH+]c[nH]1	8100958	169102344	/nfs/dbraw/zinc/10/23/44/169102344.db2.gz	DQZBHUXBFNBJLX-UHFFFAOYSA-N	1	2	107.116	0.476	50	30	in-vitro	ACEALO
N#CCc1cc[nH+]c(N)c1	35569765	169103849	/nfs/dbraw/zinc/10/38/49/169103849.db2.gz	WSFXXEKYYWBKOM-UHFFFAOYSA-N	1	2	133.154	0.730	50	30	in-vitro	ACEALO
N#CCc1cccc(N)[nH+]1	72231171	169104289	/nfs/dbraw/zinc/10/42/89/169104289.db2.gz	MGWKDUSQBNSLTK-UHFFFAOYSA-N	1	2	133.154	0.730	50	30		ACEALO
N#CCn1cc[nH+]c1	12360633	169106199	/nfs/dbraw/zinc/10/61/99/169106199.db2.gz	ZPGCVVBPGQJSPX-UHFFFAOYSA-N	1	2	107.116	0.407	50	30	in-vitro	ACEALO
N#C[C@@H]1CCCC[NH2+]1	21983044	169107535	/nfs/dbraw/zinc/10/75/35/169107535.db2.gz	YAVXLTMRALFZIS-LURJTMIESA-N	1	2	110.160	0.652	50	30	in-vitro	ACEALO
N#C[C@@H]1CCC[NH2+]1	22005601	169108430	/nfs/dbraw/zinc/10/84/30/169108430.db2.gz	ALSCEGDXFJIYES-YFKPBYRVSA-N	1	2	96.133	0.262	50	30	in-vitro	ACEALO
N#C[C@@H]1C[N@@H+]2CCC[C@H]2CO1	84137095	169108467	/nfs/dbraw/zinc/10/84/67/169108467.db2.gz	QTSMFXRROVYNJQ-JGVFFNPUSA-N	1	2	152.197	0.373	50	30	in-vitro	ACEALO
N#C[C@@H]1C[N@H+]2CCC[C@H]2CO1	84137095	169108468	/nfs/dbraw/zinc/10/84/68/169108468.db2.gz	QTSMFXRROVYNJQ-JGVFFNPUSA-N	1	2	152.197	0.373	50	30	in-vitro	ACEALO
N#C[C@@H]1C[N@@H+]2CCC[C@@H]2CO1	84137093	169108490	/nfs/dbraw/zinc/10/84/90/169108490.db2.gz	QTSMFXRROVYNJQ-HTQZYQBOSA-N	1	2	152.197	0.373	50	30	in-vitro	ACEALO
N#C[C@@H]1C[N@H+]2CCC[C@@H]2CO1	84137093	169108491	/nfs/dbraw/zinc/10/84/91/169108491.db2.gz	QTSMFXRROVYNJQ-HTQZYQBOSA-N	1	2	152.197	0.373	50	30	in-vitro	ACEALO
N#C[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	39408673	169109402	/nfs/dbraw/zinc/10/94/02/169109402.db2.gz	JFUYLMCSIHJLOX-ZLUOBGJFSA-N	1	2	108.144	0.118	50	30	in-vitro	ACEALO
N#C[C@@]1([NH3+])CCSC1	20281888	169109603	/nfs/dbraw/zinc/10/96/03/169109603.db2.gz	QCTFJYRKJWUANN-YFKPBYRVSA-N	1	2	128.200	0.344	50	30	in-vitro	ACEALO
N#C[C@@H]1[NH2+]C[C@H]2C[C@H]21	39408671	169109782	/nfs/dbraw/zinc/10/97/82/169109782.db2.gz	JFUYLMCSIHJLOX-PBXRRBTRSA-N	1	2	108.144	0.118	50	30	in-vitro	ACEALO
N#C[C@@]1(F)CCC[NH2+]C1	95644389	169110651	/nfs/dbraw/zinc/11/06/51/169110651.db2.gz	IJVZNKHRRHEQRW-LURJTMIESA-N	1	2	128.150	0.602	50	30		ACEALO
N#C[C@H]1CCC[NH2+]1	31829380	169111395	/nfs/dbraw/zinc/11/13/95/169111395.db2.gz	ALSCEGDXFJIYES-RXMQYKEDSA-N	1	2	96.133	0.262	50	30	in-vitro	ACEALO
N#C[C@H]1CCCC[NH2+]1	25282772	169112019	/nfs/dbraw/zinc/11/20/19/169112019.db2.gz	YAVXLTMRALFZIS-ZCFIWIBFSA-N	1	2	110.160	0.652	50	30	in-vitro	ACEALO
N#C[C@]1([NH3+])CCSC1	20281884	169112987	/nfs/dbraw/zinc/11/29/87/169112987.db2.gz	QCTFJYRKJWUANN-RXMQYKEDSA-N	1	2	128.200	0.344	50	30	in-vitro	ACEALO
N#C[C@]1(F)CCC[NH2+]C1	95644390	169113200	/nfs/dbraw/zinc/11/32/00/169113200.db2.gz	IJVZNKHRRHEQRW-ZCFIWIBFSA-N	1	2	128.150	0.602	50	30		ACEALO
N#C[C@H]1C[N@@H+]2CCC[C@@H]2CO1	84137097	169113440	/nfs/dbraw/zinc/11/34/40/169113440.db2.gz	QTSMFXRROVYNJQ-SFYZADRCSA-N	1	2	152.197	0.373	50	30	in-vitro	ACEALO
N#C[C@H]1C[N@H+]2CCC[C@@H]2CO1	84137097	169113443	/nfs/dbraw/zinc/11/34/43/169113443.db2.gz	QTSMFXRROVYNJQ-SFYZADRCSA-N	1	2	152.197	0.373	50	30	in-vitro	ACEALO
N#C[C@H]1C[N@@H+]2CCC[C@H]2CO1	84137099	169113460	/nfs/dbraw/zinc/11/34/60/169113460.db2.gz	QTSMFXRROVYNJQ-YUMQZZPRSA-N	1	2	152.197	0.373	50	30	in-vitro	ACEALO
N#C[C@H]1C[N@H+]2CCC[C@H]2CO1	84137099	169113461	/nfs/dbraw/zinc/11/34/61/169113461.db2.gz	QTSMFXRROVYNJQ-YUMQZZPRSA-N	1	2	152.197	0.373	50	30	in-vitro	ACEALO
N#Cc1cccc(NN)[nH+]1	81595020	169123985	/nfs/dbraw/zinc/12/39/85/169123985.db2.gz	WSKYGAHGCASBGM-UHFFFAOYSA-N	1	2	134.142	0.239	50	30		ACEALO
N#Cc1cc[nH+]c(NN)c1	19386787	169127785	/nfs/dbraw/zinc/12/77/85/169127785.db2.gz	PMRMKCHJLLVOQU-UHFFFAOYSA-N	1	2	134.142	0.239	50	30	in-vitro	ACEALO
N#Cc1cnc(-n2cc[nH+]c2)nc1N	96319409	169128583	/nfs/dbraw/zinc/12/85/83/169128583.db2.gz	AGUDKUYKCHAMIM-UHFFFAOYSA-N	1	2	186.178	0.116	50	30		ACEALO
N/C(=[NH+]\O)C1CCC1	2580870	169132884	/nfs/dbraw/zinc/13/28/84/169132884.db2.gz	DEAGOJXAHZYVRR-UHFFFAOYSA-N	1	2	114.148	0.533	50	30		ACEALO
N/C(CC1CC1)=[NH+]/O	34369629	169132934	/nfs/dbraw/zinc/13/29/34/169132934.db2.gz	DXMRZDCNKSWOHT-UHFFFAOYSA-N	1	2	114.148	0.533	50	30	in-vitro	ACEALO
N/C(=[NH+]\O)C1CCCC1	2580872	169132982	/nfs/dbraw/zinc/13/29/82/169132982.db2.gz	FJABAFACLDVRTR-UHFFFAOYSA-N	1	2	128.175	0.923	50	30	in-vitro	ACEALO
N/C(=[NH+]\O)C1CC1	8146674	169133201	/nfs/dbraw/zinc/13/32/01/169133201.db2.gz	OMCUPXRCMTUDHI-UHFFFAOYSA-N	1	2	100.121	0.143	50	30	in-vitro	ACEALO
N/C(=[NH+]\O)c1ccc(N)cc1	12647936	169133391	/nfs/dbraw/zinc/13/33/91/169133391.db2.gz	CNFNMMJKXWOLPY-UHFFFAOYSA-N	1	2	151.169	0.363	50	30	in-vitro	ACEALO
N/C(=[NH+]\O)c1ccc[nH]1	45803002	169133578	/nfs/dbraw/zinc/13/35/78/169133578.db2.gz	VIJSXGATFLMXMW-UHFFFAOYSA-N	1	2	125.131	0.109	50	30		ACEALO
NC(N)=[NH+]OCCOc1ccccc1	31483635	169167384	/nfs/dbraw/zinc/16/73/84/169167384.db2.gz	KOZRFROHEABTDK-UHFFFAOYSA-N	1	2	195.222	0.270	50	30		ACEALO
NC(=[NH2+])NN=Cc1ccc(Cl)cc1	6092623	169167398	/nfs/dbraw/zinc/16/73/98/169167398.db2.gz	UYZKWRHTYCCDMP-LFYBBSHMSA-N	1	2	196.641	0.947	50	30	in-vitro	ACEALO
NC(=[NH2+])NCc1ccccc1	6061419	169167486	/nfs/dbraw/zinc/16/74/86/169167486.db2.gz	ABSNGNUGFQIDDO-UHFFFAOYSA-N	1	2	149.197	0.460	50	30	in-vitro,metabolite	ACEALO
NC(=[NH2+])Nc1ccccc1	4276940	169167519	/nfs/dbraw/zinc/16/75/19/169167519.db2.gz	QRJZGVVKGFIGLI-UHFFFAOYSA-N	1	2	135.170	0.592	50	30	in-vitro	ACEALO
NC(=[NH2+])Nc1c(F)cccc1F	52091886	169167571	/nfs/dbraw/zinc/16/75/71/169167571.db2.gz	RYEVBHAQZMEFTL-UHFFFAOYSA-N	1	2	171.150	0.870	50	30	in-vitro	ACEALO
NC(=[NH2+])Nc1ccc([N+](=O)[O-])cc1	5841341	169167700	/nfs/dbraw/zinc/16/77/00/169167700.db2.gz	TYWHSGIYNMFJBG-UHFFFAOYSA-N	1	2	180.167	0.500	50	30	in-vitro	ACEALO
NC(=[NH2+])NN=Cc1ccccc1	6060677	169167722	/nfs/dbraw/zinc/16/77/22/169167722.db2.gz	WNPXUCYRKHVMAD-WDZFZDKYSA-N	1	2	162.196	0.294	50	30		ACEALO
NC(=[NH2+])N[C@H]1CCOc2ccccc21	53278522	169167728	/nfs/dbraw/zinc/16/77/28/169167728.db2.gz	OEWUASFVGSTNQU-QMMMGPOBSA-N	1	2	191.234	0.784	50	30	in-vitro	ACEALO
NC(=[NH2+])Nc1ccc(F)cc1	5342293	169167735	/nfs/dbraw/zinc/16/77/35/169167735.db2.gz	STTLMODNENPLQQ-UHFFFAOYSA-N	1	2	153.160	0.731	50	30	in-vitro	ACEALO
NC(=[NH2+])N[C@@H]1CCc2ccccc21	52091900	169167889	/nfs/dbraw/zinc/16/78/89/169167889.db2.gz	HQUZQWAUUIAVQC-SECBINFHSA-N	1	2	175.235	0.947	50	30	in-vitro	ACEALO
NC(=[NH2+])Nc1nc2ccccc2o1	15924515	169167937	/nfs/dbraw/zinc/16/79/37/169167937.db2.gz	FNGZREDJXWXRBW-UHFFFAOYSA-N	1	2	176.179	0.733	50	30	biogenic,in-vitro	ACEALO
NC(=[NH2+])N=NC[C@@H]1CC=CCC1	6761009	169168001	/nfs/dbraw/zinc/16/80/01/169168001.db2.gz	VMCFVFIAPDALDC-KLDHPSGWSA-N	1	2	166.228	0.602	50	30		ACEALO
NC(=[NH2+])Nc1cc(F)cc(F)c1	52091879	169168152	/nfs/dbraw/zinc/16/81/52/169168152.db2.gz	UUUFHPHWWSTWSR-UHFFFAOYSA-N	1	2	171.150	0.870	50	30		ACEALO
NC(=[NH2+])Nc1ccc(O)cc1	5785488	169168161	/nfs/dbraw/zinc/16/81/61/169168161.db2.gz	RLHPGMQZQAPQMB-UHFFFAOYSA-N	1	2	151.169	0.297	50	30		ACEALO
NC(=[NH2+])NC(=O)c1ccccc1	5849063	169168191	/nfs/dbraw/zinc/16/81/91/169168191.db2.gz	AJDQRQQNNLZLPM-UHFFFAOYSA-N	1	2	163.180	0.100	50	30		ACEALO
NC(=[NH2+])Nc1nc2ccccc2[nH]1	5425566	169168247	/nfs/dbraw/zinc/16/82/47/169168247.db2.gz	JJWCTKUQWXYIIU-UHFFFAOYSA-N	1	2	175.195	0.468	50	30	in-vitro	ACEALO
NC(=[NH2+])NN=Cc1ccccc1	4342962	169168288	/nfs/dbraw/zinc/16/82/88/169168288.db2.gz	WNPXUCYRKHVMAD-IZZDOVSWSA-N	1	2	162.196	0.294	50	30		ACEALO
NC(=[NH2+])N[C@@H]1CCOc2ccccc21	53278520	169168456	/nfs/dbraw/zinc/16/84/56/169168456.db2.gz	OEWUASFVGSTNQU-MRVPVSSYSA-N	1	2	191.234	0.784	50	30	in-vitro	ACEALO
NC(=[NH2+])N=NC1CCCC1	4060337	169168467	/nfs/dbraw/zinc/16/84/67/169168467.db2.gz	HXOMZQCDDKGTHN-UHFFFAOYSA-N	1	2	140.190	0.190	50	30		ACEALO
NC(=[NH2+])Nc1cc(F)ccc1F	39236579	169168491	/nfs/dbraw/zinc/16/84/91/169168491.db2.gz	JPLGRSAZYFAJTN-UHFFFAOYSA-N	1	2	171.150	0.870	50	30		ACEALO
NC(=[NH2+])N=NC=CCc1ccccc1	4336704	169168508	/nfs/dbraw/zinc/16/85/08/169168508.db2.gz	ZIXIIJQSFSAZOL-ZAUJTXRMSA-N	1	2	188.234	0.959	50	30		ACEALO
N[NH+]=C(N)Nc1ccccc1	6095659	169232723	/nfs/dbraw/zinc/23/27/23/169232723.db2.gz	RHXYLNBIHBDYLH-UHFFFAOYSA-N	1	2	150.185	0.096	50	30		ACEALO
Nc1cccc(C/C=N/O)[nH+]1	100141772	169296875	/nfs/dbraw/zinc/29/68/75/169296875.db2.gz	HWGIAWUEOPPQSC-WEVVVXLNSA-N	1	2	151.169	0.666	50	30	in-vitro	ACEALO
Nc1[nH+]cccc1/C=N/O	19735473	169309282	/nfs/dbraw/zinc/30/92/82/169309282.db2.gz	CIQYTIYQMMCJFK-RUDMXATFSA-N	1	2	137.142	0.472	50	30	in-vitro	ACEALO
O/[NH+]=C1\CCCCN1	2559879	169313974	/nfs/dbraw/zinc/31/39/74/169313974.db2.gz	ZUNVFGNAQYZBGO-UHFFFAOYSA-N	1	2	114.148	0.548	50	30		ACEALO
O/[NH+]=C1/CCCCCN1	4692759	169314347	/nfs/dbraw/zinc/31/43/47/169314347.db2.gz	PPOHPUOKXMNCCI-UHFFFAOYSA-N	1	2	128.175	0.938	50	30	in-vitro	ACEALO
O=C1C=C2C[NH2+]CC[C@H]2S1	95093365	169366769	/nfs/dbraw/zinc/36/67/69/169366769.db2.gz	PYQVFGJHIWJNFS-ZCFIWIBFSA-N	1	2	155.222	0.548	50	30	in-vitro	ACEALO
O=C1C=C2C[NH2+]CC[C@@H]2S1	95093366	169367114	/nfs/dbraw/zinc/36/71/14/169367114.db2.gz	PYQVFGJHIWJNFS-LURJTMIESA-N	1	2	155.222	0.548	50	30	in-vitro	ACEALO
OCC/[NH+]=C/c1ccc(O)cc1	2143522	171004655	/nfs/dbraw/zinc/00/46/55/171004655.db2.gz	YBIMGWHAVLSEEF-JXMROGBWSA-N	1	2	165.192	0.803	50	30		ACEALO
N#CCCNCCC[NH+]1CCOCC1	2380559	171005541	/nfs/dbraw/zinc/00/55/41/171005541.db2.gz	DLHVNVSLZVDSRJ-UHFFFAOYSA-N	1	2	197.282	0.212	50	30		ACEALO
N/C(=N/O)c1ccc2[nH+]ccn2c1	3880859	171010054	/nfs/dbraw/zinc/01/00/54/171010054.db2.gz	HUGFFTYKXPZJDG-UHFFFAOYSA-N	1	2	176.179	0.429	50	30	in-vitro	ACEALO
O=C1C=C(NCCc2c[nH]c[nH+]2)CC1	11535559	171023911	/nfs/dbraw/zinc/02/39/11/171023911.db2.gz	UYVFKXJVCKKRDK-UHFFFAOYSA-N	1	2	191.234	0.789	50	30		ACEALO
O=C1C=C(NCCc2c[nH+]c[nH]2)CC1	11535559	171023913	/nfs/dbraw/zinc/02/39/13/171023913.db2.gz	UYVFKXJVCKKRDK-UHFFFAOYSA-N	1	2	191.234	0.789	50	30		ACEALO
N#Cc1nccnc1-n1cc[nH+]c1	16124158	171030731	/nfs/dbraw/zinc/03/07/31/171030731.db2.gz	ONFDCJDKRKXFIJ-UHFFFAOYSA-N	1	2	171.163	0.534	50	30	in-vitro	ACEALO
CC[NH+](CC)CC#N	19230166	171033480	/nfs/dbraw/zinc/03/34/80/171033480.db2.gz	LVPZSMIBSMMLPI-UHFFFAOYSA-N	1	2	112.176	0.852	50	30	in-vitro	ACEALO
N#CCCC[NH+]1CCOCC1	19478286	171034194	/nfs/dbraw/zinc/03/41/94/171034194.db2.gz	DNHBZJPTXSALLZ-UHFFFAOYSA-N	1	2	154.213	0.622	50	30	in-vitro	ACEALO
N#CCC[NH+]1CCC(O)CC1	19519353	171035384	/nfs/dbraw/zinc/03/53/84/171035384.db2.gz	JTBAFYUTGVVDSC-UHFFFAOYSA-N	1	2	154.213	0.357	50	30	in-vitro	ACEALO
C=CC#CC[NH+]1CCOCC1	19913787	171036809	/nfs/dbraw/zinc/03/68/09/171036809.db2.gz	RDKLRDLAGXTAAX-UHFFFAOYSA-N	1	2	151.209	0.508	50	30		ACEALO
N#CC1([NH3+])CCC1	20281892	171038946	/nfs/dbraw/zinc/03/89/46/171038946.db2.gz	GVUPCWCOWHNOHV-UHFFFAOYSA-N	1	2	96.133	0.391	50	30	in-vitro	ACEALO
N#CC1([NH3+])CC1	21993013	171041238	/nfs/dbraw/zinc/04/12/38/171041238.db2.gz	UIVATUPCWVUVIM-UHFFFAOYSA-N	1	2	82.106	0.001	50	30	in-vitro	ACEALO
CC(C)(C)[C@@H]([NH3+])C#N	34518792	171055858	/nfs/dbraw/zinc/05/58/58/171055858.db2.gz	YMBBAMWCPVGAEW-YFKPBYRVSA-N	1	2	112.176	0.883	50	30	in-vitro	ACEALO
[NH3+]CCNC(=O)C(F)(F)F	34924886	171057066	/nfs/dbraw/zinc/05/70/66/171057066.db2.gz	ZMBJWQJITKNQAY-UHFFFAOYSA-N	1	2	156.107	0.464	50	30	in-vitro	ACEALO
N#Cc1nc(-n2cc[nH+]c2)ccc1N	40447836	171080417	/nfs/dbraw/zinc/08/04/17/171080417.db2.gz	SXDMBTXBVQTNCP-UHFFFAOYSA-N	1	2	185.190	0.721	50	30		ACEALO
N#C[C@@H]([NH3+])C1CC1	41047325	171082409	/nfs/dbraw/zinc/08/24/09/171082409.db2.gz	UFPIFDIPNZPHQK-RXMQYKEDSA-N	1	2	96.133	0.247	50	30	in-vitro	ACEALO
N#C[C@H]([NH3+])C1CC1	41047326	171082458	/nfs/dbraw/zinc/08/24/58/171082458.db2.gz	UFPIFDIPNZPHQK-YFKPBYRVSA-N	1	2	96.133	0.247	50	30	in-vitro	ACEALO
N#C[C@H]([NH3+])C1CC(F)(F)C1	44830678	171091534	/nfs/dbraw/zinc/09/15/34/171091534.db2.gz	KGGPTXQEQKSAID-YFKPBYRVSA-N	1	2	146.140	0.883	50	30	in-vitro	ACEALO
N#C[C@@H]([NH3+])C1CC(F)(F)C1	44830675	171091660	/nfs/dbraw/zinc/09/16/60/171091660.db2.gz	KGGPTXQEQKSAID-RXMQYKEDSA-N	1	2	146.140	0.883	50	30	in-vitro	ACEALO
N#C[C@@H]([NH3+])CC(F)(F)F	72208584	171110013	/nfs/dbraw/zinc/11/00/13/171110013.db2.gz	OASWSWVWYJBREJ-VKHMYHEASA-N	1	2	138.092	0.790	50	30	in-vitro	ACEALO
N#C[C@H]([NH3+])CC(F)(F)F	72208585	171110070	/nfs/dbraw/zinc/11/00/70/171110070.db2.gz	OASWSWVWYJBREJ-GSVOUGTGSA-N	1	2	138.092	0.790	50	30	in-vitro	ACEALO
SC1CN(C2=[NH+]CCS2)C1	82048429	171120951	/nfs/dbraw/zinc/12/09/51/171120951.db2.gz	WXLPEIBBDQOTFV-UHFFFAOYSA-N	1	2	174.294	0.703	50	30	in-vitro	ACEALO
C#CC[N@H+]1CCC[C@H]1C(=O)OC	50048810	171192301	/nfs/dbraw/zinc/19/23/01/171192301.db2.gz	NTRNTMCVMHUZEA-QMMMGPOBSA-N	1	2	167.208	0.257	50	30		ACEALO
C#CC[N@@H+]1CCC[C@H]1C(=O)OC	50048810	171192302	/nfs/dbraw/zinc/19/23/02/171192302.db2.gz	NTRNTMCVMHUZEA-QMMMGPOBSA-N	1	2	167.208	0.257	50	30		ACEALO
C#Cc1ccc[nH+]c1N	72230789	171195263	/nfs/dbraw/zinc/19/52/63/171195263.db2.gz	DQEVAYRCQIJNJE-UHFFFAOYSA-N	1	2	118.139	0.645	50	30	in-vitro	ACEALO
C#CC[N@H+]1CCCC[C@H]1C(=O)OC	57218764	171196981	/nfs/dbraw/zinc/19/69/81/171196981.db2.gz	KOSWKTCGACCJCX-VIFPVBQESA-N	1	2	181.235	0.647	50	30	in-vitro	ACEALO
C#CC[N@@H+]1CCCC[C@H]1C(=O)OC	57218764	171196983	/nfs/dbraw/zinc/19/69/83/171196983.db2.gz	KOSWKTCGACCJCX-VIFPVBQESA-N	1	2	181.235	0.647	50	30	in-vitro	ACEALO
C#CC[N@H+]1CCCC[C@@H]1C(=O)OC	57218765	171197268	/nfs/dbraw/zinc/19/72/68/171197268.db2.gz	KOSWKTCGACCJCX-SECBINFHSA-N	1	2	181.235	0.647	50	30	in-vitro	ACEALO
C#CC[N@@H+]1CCCC[C@@H]1C(=O)OC	57218765	171197269	/nfs/dbraw/zinc/19/72/69/171197269.db2.gz	KOSWKTCGACCJCX-SECBINFHSA-N	1	2	181.235	0.647	50	30	in-vitro	ACEALO
C#Cc1cc[nH+]c(N)c1	95642447	171198590	/nfs/dbraw/zinc/19/85/90/171198590.db2.gz	IVHOXQCVRPYIDC-UHFFFAOYSA-N	1	2	118.139	0.645	50	30		ACEALO
C=CCOC(=O)C[NH2+]CC	35174941	171212645	/nfs/dbraw/zinc/21/26/45/171212645.db2.gz	KUMUVWJMWPMQHE-UHFFFAOYSA-N	1	2	143.186	0.325	50	30		ACEALO
COCC#CC[NH+]1C[C@H](C)O[C@@H](C)C1	89930296	171223796	/nfs/dbraw/zinc/22/37/96/171223796.db2.gz	DRXDQTIIPTWBGT-QWRGUYRKSA-N	1	2	197.278	0.745	50	30		ACEALO
COCC#CC[N@@H+]1C[C@H](C)O[C@H](C)C1	89930295	171223936	/nfs/dbraw/zinc/22/39/36/171223936.db2.gz	DRXDQTIIPTWBGT-PHIMTYICSA-N	1	2	197.278	0.745	50	30		ACEALO
COCC#CC[N@H+]1C[C@H](C)O[C@H](C)C1	89930295	171223937	/nfs/dbraw/zinc/22/39/37/171223937.db2.gz	DRXDQTIIPTWBGT-PHIMTYICSA-N	1	2	197.278	0.745	50	30		ACEALO
COCC#CC[NH+]1C[C@@H](C)O[C@H](C)C1	89930297	171224320	/nfs/dbraw/zinc/22/43/20/171224320.db2.gz	DRXDQTIIPTWBGT-GHMZBOCLSA-N	1	2	197.278	0.745	50	30		ACEALO
NC(=[NH2+])NC(=O)c1ccc(Cl)o1	33829224	171226164	/nfs/dbraw/zinc/22/61/64/171226164.db2.gz	MSBOWBMXJARPHT-UHFFFAOYSA-N	1	2	187.586	0.347	50	30		ACEALO
C=C(C)/C(N)=[NH+]/O	104590276	325617737	/nfs/dbraw/zinc/61/77/37/325617737.db2.gz	UWJLTYDYDUBBDD-UHFFFAOYSA-N	1	2	100.121	0.309	50	30		ACEALO
CN(C)/N=C/c1c[nH+]cn1C	493070	342939964	/nfs/dbraw/zinc/93/99/64/342939964.db2.gz	KSXVDHAFALESKQ-WEVVVXLNSA-N	1	2	152.201	0.316	50	30		ACEALO
CN(C)/C=C1\C[N@H+](C)CCC1=O	1389333	342944622	/nfs/dbraw/zinc/94/46/22/342944622.db2.gz	DCAZINFOTIWSET-SOFGYWHQSA-N	1	2	168.240	0.337	50	30		ACEALO
CN(C)/C=C1\C[N@@H+](C)CCC1=O	1389333	342944623	/nfs/dbraw/zinc/94/46/23/342944623.db2.gz	DCAZINFOTIWSET-SOFGYWHQSA-N	1	2	168.240	0.337	50	30		ACEALO
CN(C)/C=[NH+]/c1ncccn1	4300694	342990547	/nfs/dbraw/zinc/99/05/47/342990547.db2.gz	ZSTLENJRVFDEDV-UXBLZVDNSA-N	1	2	150.185	0.698	50	30		ACEALO
C=CCn1c(=[NH2+])n(N)c2ccccc21	5495040	343003389	/nfs/dbraw/zinc/00/33/89/343003389.db2.gz	ZZGVUVQSOPONHW-UHFFFAOYSA-N	1	2	188.234	0.822	50	30		ACEALO
Cc1cccc(C)c1NC(N)=[NH+]N	6523127	343015171	/nfs/dbraw/zinc/01/51/71/343015171.db2.gz	UYMFDUGVQORMFR-UHFFFAOYSA-N	1	2	178.239	0.713	50	30		ACEALO
CCCC/C(N)=[NH+]\O	6755998	343016557	/nfs/dbraw/zinc/01/65/57/343016557.db2.gz	RRNLVICCUZTJOW-UHFFFAOYSA-N	1	2	116.164	0.923	50	30	in-vitro	ACEALO
CN(C)/C=[NH+]/c1occc1C(N)=O	12017192	343028408	/nfs/dbraw/zinc/02/84/08/343028408.db2.gz	ILWCTEIVEMGNQF-BJMVGYQFSA-N	1	2	181.195	0.600	50	30		ACEALO
CC(C)[C@@H]([NH3+])C#N	13549174	343036380	/nfs/dbraw/zinc/03/63/80/343036380.db2.gz	ZMMPZEFSSVTIIW-YFKPBYRVSA-N	1	2	98.149	0.493	50	30	in-vitro	ACEALO
CCC/C(N)=[NH+]\O	15020970	343041464	/nfs/dbraw/zinc/04/14/64/343041464.db2.gz	OPENCMFJZQABIY-UHFFFAOYSA-N	1	2	102.137	0.533	50	30	in-vitro	ACEALO
Cc1ccc(/C(N)=[NH+]/O)n1C	15828496	343042781	/nfs/dbraw/zinc/04/27/81/343042781.db2.gz	JARMDBDCZSRKRJ-UHFFFAOYSA-N	1	2	153.185	0.428	50	30		ACEALO
CN(C)c1ccc(/C(N)=[NH+]\O)cc1	16082742	343043008	/nfs/dbraw/zinc/04/30/08/343043008.db2.gz	NLVACMKNLOCQRQ-UHFFFAOYSA-N	1	2	179.223	0.847	50	30	in-vitro	ACEALO
CC[C@H](C)/C(N)=[NH+]/O	16082804	343043087	/nfs/dbraw/zinc/04/30/87/343043087.db2.gz	ZFGUAQSDWQIVMM-BYPYZUCNSA-N	1	2	116.164	0.779	50	30	in-vitro	ACEALO
CC1(C)C/C(=N/O)C(=O)C(C)(C)[NH2+]1	18173531	343048386	/nfs/dbraw/zinc/04/83/86/343048386.db2.gz	GTUIUAIIFKBWBO-POHAHGRESA-N	1	2	184.239	0.936	50	30		ACEALO
CN(CCC#N)CC[N@H+](C)CCC#N	19366300	343053251	/nfs/dbraw/zinc/05/32/51/343053251.db2.gz	SZYOFXQQZPULAN-UHFFFAOYSA-N	1	2	194.282	0.677	50	30		ACEALO
CN(CCC#N)CC[N@@H+](C)CCC#N	19366300	343053254	/nfs/dbraw/zinc/05/32/54/343053254.db2.gz	SZYOFXQQZPULAN-UHFFFAOYSA-N	1	2	194.282	0.677	50	30		ACEALO
CC(C)[NH2+]CC#N	19404245	343054357	/nfs/dbraw/zinc/05/43/57/343054357.db2.gz	KCMLHEAFFIUPAW-UHFFFAOYSA-N	1	2	98.149	0.508	50	30		ACEALO
C[C@H](O)CC#CC[NH+]1CCOCC1	19830981	343061347	/nfs/dbraw/zinc/06/13/47/343061347.db2.gz	YAOKOEZIJZDOHS-JTQLQIEISA-N	1	2	183.251	0.093	50	30		ACEALO
C[N@H+](CCC#N)C[C@@H]1CO1	19833408	343061402	/nfs/dbraw/zinc/06/14/02/343061402.db2.gz	RGTWUWWGJZORLS-SSDOTTSWSA-N	1	2	140.186	0.231	50	30	in-vitro	ACEALO
C[N@@H+](CCC#N)C[C@@H]1CO1	19833408	343061406	/nfs/dbraw/zinc/06/14/06/343061406.db2.gz	RGTWUWWGJZORLS-SSDOTTSWSA-N	1	2	140.186	0.231	50	30	in-vitro	ACEALO
C[N@@H+](CCC#N)C[C@H]1CO1	19833409	343061487	/nfs/dbraw/zinc/06/14/87/343061487.db2.gz	RGTWUWWGJZORLS-ZETCQYMHSA-N	1	2	140.186	0.231	50	30	in-vitro	ACEALO
C[NH+](C)C(C)(C)C#N	19935134	343064449	/nfs/dbraw/zinc/06/44/49/343064449.db2.gz	RIDGSEGTBIWFTK-UHFFFAOYSA-N	1	2	112.176	0.850	50	30	in-vitro	ACEALO
CCCC[NH2+]CC#N	20044309	343066354	/nfs/dbraw/zinc/06/63/54/343066354.db2.gz	SPMMZKAWNAKPJM-UHFFFAOYSA-N	1	2	112.176	0.900	50	30		ACEALO
C[NH2+]C(C)(C)C#N	20177636	343068185	/nfs/dbraw/zinc/06/81/85/343068185.db2.gz	NKQVYJRZBVRXRU-UHFFFAOYSA-N	1	2	98.149	0.508	50	30		ACEALO
C#CC[N@H+]1C[C@@H](C)C(=O)C[C@H]1C	20791439	343074683	/nfs/dbraw/zinc/07/46/83/343074683.db2.gz	QKOONSQMCOIEKG-RKDXNWHRSA-N	1	2	165.236	0.919	50	30		ACEALO
C#CC[N@@H+]1C[C@@H](C)C(=O)C[C@H]1C	20791439	343074684	/nfs/dbraw/zinc/07/46/84/343074684.db2.gz	QKOONSQMCOIEKG-RKDXNWHRSA-N	1	2	165.236	0.919	50	30		ACEALO
C#CC[N@H+]1C[C@@H](C)C(=O)C[C@@H]1C	20791443	343074729	/nfs/dbraw/zinc/07/47/29/343074729.db2.gz	QKOONSQMCOIEKG-BDAKNGLRSA-N	1	2	165.236	0.919	50	30		ACEALO
C#CC[N@@H+]1C[C@@H](C)C(=O)C[C@@H]1C	20791443	343074731	/nfs/dbraw/zinc/07/47/31/343074731.db2.gz	QKOONSQMCOIEKG-BDAKNGLRSA-N	1	2	165.236	0.919	50	30		ACEALO
C#CC[N@H+]1C[C@H](C)C(=O)C[C@@H]1C	20791435	343074770	/nfs/dbraw/zinc/07/47/70/343074770.db2.gz	QKOONSQMCOIEKG-IUCAKERBSA-N	1	2	165.236	0.919	50	30		ACEALO
C#CC[N@@H+]1C[C@H](C)C(=O)C[C@@H]1C	20791435	343074772	/nfs/dbraw/zinc/07/47/72/343074772.db2.gz	QKOONSQMCOIEKG-IUCAKERBSA-N	1	2	165.236	0.919	50	30		ACEALO
C#CC[N@H+]1C[C@H](C)C(=O)C[C@H]1C	20791431	343074826	/nfs/dbraw/zinc/07/48/26/343074826.db2.gz	QKOONSQMCOIEKG-DTWKUNHWSA-N	1	2	165.236	0.919	50	30		ACEALO
C#CC[N@@H+]1C[C@H](C)C(=O)C[C@H]1C	20791431	343074828	/nfs/dbraw/zinc/07/48/28/343074828.db2.gz	QKOONSQMCOIEKG-DTWKUNHWSA-N	1	2	165.236	0.919	50	30		ACEALO
CC[C@@H]([NH3+])C#N	22220813	343081457	/nfs/dbraw/zinc/08/14/57/343081457.db2.gz	DQQIUVCNBOJDGF-SCSAIBSYSA-N	1	2	84.122	0.247	50	30	in-vitro	ACEALO
CC[C@H]([NH3+])C#N	22220815	343081463	/nfs/dbraw/zinc/08/14/63/343081463.db2.gz	DQQIUVCNBOJDGF-BYPYZUCNSA-N	1	2	84.122	0.247	50	30	in-vitro	ACEALO
CC[C@](C)(C#N)[NH2+]C	26515260	343089104	/nfs/dbraw/zinc/08/91/04/343089104.db2.gz	OUYNDYIXUXIYIG-ZCFIWIBFSA-N	1	2	112.176	0.898	50	30		ACEALO
CC[C@@](C)(C#N)[NH2+]C	26515262	343089156	/nfs/dbraw/zinc/08/91/56/343089156.db2.gz	OUYNDYIXUXIYIG-LURJTMIESA-N	1	2	112.176	0.898	50	30		ACEALO
CC[C@H](C)[C@H]([NH3+])C#N	34144001	343111591	/nfs/dbraw/zinc/11/15/91/343111591.db2.gz	WYCYTTXKDCBDRD-NTSWFWBYSA-N	1	2	112.176	0.883	50	30	in-vitro	ACEALO
CC[C@H](C#N)[NH2+]C	34939445	343126085	/nfs/dbraw/zinc/12/60/85/343126085.db2.gz	WRGZNMYHMLXWRH-RXMQYKEDSA-N	1	2	98.149	0.508	50	30	in-vitro	ACEALO
CC[C@H](C#N)[NH+](C)C	37354743	343165942	/nfs/dbraw/zinc/16/59/42/343165942.db2.gz	CAGISDHALCVYJO-ZCFIWIBFSA-N	1	2	112.176	0.850	50	30		ACEALO
C[NH2+]C1(C#N)CCC1	37466217	343169522	/nfs/dbraw/zinc/16/95/22/343169522.db2.gz	JTAPOORUPPEREW-UHFFFAOYSA-N	1	2	110.160	0.652	50	30	in-vitro	ACEALO
C[C@H](/C(N)=N\O)n1cc[nH+]c1	43516397	343254125	/nfs/dbraw/zinc/25/41/25/343254125.db2.gz	DKPHUPIEWFKDPZ-RXMQYKEDSA-N	1	2	154.173	0.191	50	30	in-vitro	ACEALO
Cc1[nH+]c[nH]c1CC#N	52508193	343306060	/nfs/dbraw/zinc/30/60/60/343306060.db2.gz	RREQMVIEIZZIPD-UHFFFAOYSA-N	1	2	121.143	0.784	50	30		ACEALO
CC(C)OCC[C@@H]([NH3+])C#N	62443366	343373810	/nfs/dbraw/zinc/37/38/10/343373810.db2.gz	YUWFPOOODXHADF-SSDOTTSWSA-N	1	2	142.202	0.652	50	30	in-vitro	ACEALO
CC(C)OCC[C@H]([NH3+])C#N	62443363	343373960	/nfs/dbraw/zinc/37/39/60/343373960.db2.gz	YUWFPOOODXHADF-ZETCQYMHSA-N	1	2	142.202	0.652	50	30	in-vitro	ACEALO
CN(C)C(=O)[C@@H]1CCC[N@@H+]1CCC#N	69420548	343425127	/nfs/dbraw/zinc/42/51/27/343425127.db2.gz	GISVKKNQEGFFAF-VIFPVBQESA-N	1	2	195.266	0.453	50	30		ACEALO
CN(C)C(=O)[C@@H]1CCC[N@H+]1CCC#N	69420548	343425131	/nfs/dbraw/zinc/42/51/31/343425131.db2.gz	GISVKKNQEGFFAF-VIFPVBQESA-N	1	2	195.266	0.453	50	30		ACEALO
CN(C)C(=O)[C@H]1CCC[N@@H+]1CCC#N	69420549	343425502	/nfs/dbraw/zinc/42/55/02/343425502.db2.gz	GISVKKNQEGFFAF-SECBINFHSA-N	1	2	195.266	0.453	50	30		ACEALO
CN(C)C(=O)[C@H]1CCC[N@H+]1CCC#N	69420549	343425506	/nfs/dbraw/zinc/42/55/06/343425506.db2.gz	GISVKKNQEGFFAF-SECBINFHSA-N	1	2	195.266	0.453	50	30		ACEALO
CN(C)/C=[NH+]/c1nncs1	71405231	343552516	/nfs/dbraw/zinc/55/25/16/343552516.db2.gz	PYQFJCKYTMMIEL-ZZXKWVIFSA-N	1	2	156.214	0.760	50	30		ACEALO
CN1CCC[N@H+](C)C[C@H]1C#N	83255275	343617734	/nfs/dbraw/zinc/61/77/34/343617734.db2.gz	YYISHFQLPFEQOM-MRVPVSSYSA-N	1	2	153.229	0.146	50	30	in-vitro	ACEALO
CN1CCC[N@@H+](C)C[C@H]1C#N	83255275	343617736	/nfs/dbraw/zinc/61/77/36/343617736.db2.gz	YYISHFQLPFEQOM-MRVPVSSYSA-N	1	2	153.229	0.146	50	30	in-vitro	ACEALO
CC/C(N)=[NH+]/O	95348767	343683226	/nfs/dbraw/zinc/68/32/26/343683226.db2.gz	RLZPCFQNZGINRP-UHFFFAOYSA-N	1	2	88.110	0.143	50	30	in-vitro	ACEALO
C[C@]12CCC[N@@H+]1C[C@H](C#N)OC2	95829655	343688233	/nfs/dbraw/zinc/68/82/33/343688233.db2.gz	HPISPUBATLQYPK-DTWKUNHWSA-N	1	2	166.224	0.763	50	30	in-vitro	ACEALO
C[C@]12CCC[N@H+]1C[C@H](C#N)OC2	95829655	343688235	/nfs/dbraw/zinc/68/82/35/343688235.db2.gz	HPISPUBATLQYPK-DTWKUNHWSA-N	1	2	166.224	0.763	50	30	in-vitro	ACEALO
C[C@@]12CCC[N@@H+]1C[C@H](C#N)OC2	95829654	343688283	/nfs/dbraw/zinc/68/82/83/343688283.db2.gz	HPISPUBATLQYPK-IUCAKERBSA-N	1	2	166.224	0.763	50	30	in-vitro	ACEALO
C[C@@]12CCC[N@H+]1C[C@H](C#N)OC2	95829654	343688284	/nfs/dbraw/zinc/68/82/84/343688284.db2.gz	HPISPUBATLQYPK-IUCAKERBSA-N	1	2	166.224	0.763	50	30	in-vitro	ACEALO
CN1CCNC1=[NH+]Nc1ccccc1	96027902	343692819	/nfs/dbraw/zinc/69/28/19/343692819.db2.gz	RMGBMDMNLLVPFR-UHFFFAOYSA-N	1	2	190.250	0.905	50	30		ACEALO
CNC(=S)/[NH+]=C/N(C)C	100272888	343714471	/nfs/dbraw/zinc/71/44/71/343714471.db2.gz	DXYKSGDJIQPHSA-QPJJXVBHSA-N	1	2	145.231	0.081	50	30		ACEALO
CN1CCC[N@H+](C)C[C@@H]1C#N	101724328	343724959	/nfs/dbraw/zinc/72/49/59/343724959.db2.gz	YYISHFQLPFEQOM-QMMMGPOBSA-N	1	2	153.229	0.146	50	30	in-vitro	ACEALO
CN1CCC[N@@H+](C)C[C@@H]1C#N	101724328	343724960	/nfs/dbraw/zinc/72/49/60/343724960.db2.gz	YYISHFQLPFEQOM-QMMMGPOBSA-N	1	2	153.229	0.146	50	30	in-vitro	ACEALO
C[C@]12CCC[N@@H+]1C[C@@H](C#N)OC2	102136422	343725625	/nfs/dbraw/zinc/72/56/25/343725625.db2.gz	HPISPUBATLQYPK-RKDXNWHRSA-N	1	2	166.224	0.763	50	30	in-vitro	ACEALO
C[C@]12CCC[N@H+]1C[C@@H](C#N)OC2	102136422	343725627	/nfs/dbraw/zinc/72/56/27/343725627.db2.gz	HPISPUBATLQYPK-RKDXNWHRSA-N	1	2	166.224	0.763	50	30	in-vitro	ACEALO
C[C@@]12CCC[N@@H+]1C[C@@H](C#N)OC2	102136427	343725660	/nfs/dbraw/zinc/72/56/60/343725660.db2.gz	HPISPUBATLQYPK-BDAKNGLRSA-N	1	2	166.224	0.763	50	30	in-vitro	ACEALO
C[C@@]12CCC[N@H+]1C[C@@H](C#N)OC2	102136427	343725662	/nfs/dbraw/zinc/72/56/62/343725662.db2.gz	HPISPUBATLQYPK-BDAKNGLRSA-N	1	2	166.224	0.763	50	30	in-vitro	ACEALO
CN(C)/C=[NH+]/c1ncn(C)n1	103614958	343727496	/nfs/dbraw/zinc/72/74/96/343727496.db2.gz	BAEBHPIDPYCDKH-QPJJXVBHSA-N	1	2	153.189	0.037	50	30		ACEALO
CN(C)C=[NH+]c1nc[nH]n1	103696082	343727661	/nfs/dbraw/zinc/72/76/61/343727661.db2.gz	DAEHJCJJONIPCX-QPJJXVBHSA-N	1	2	139.162	0.026	50	30		ACEALO
CC1(C)C[C@@]1([NH3+])C#N	104557011	343732393	/nfs/dbraw/zinc/73/23/93/343732393.db2.gz	LZECJKUQMLXNBD-ZCFIWIBFSA-N	1	2	110.160	0.637	50	30		ACEALO
CC1(C)C[C@]1([NH3+])C#N	104557007	343732558	/nfs/dbraw/zinc/73/25/58/343732558.db2.gz	LZECJKUQMLXNBD-LURJTMIESA-N	1	2	110.160	0.637	50	30		ACEALO
C[N@H+](C1COC1)C(C)(C)C=O	224095999	344465716	/nfs/dbraw/zinc/46/57/16/344465716.db2.gz	NFORXRXVDRXGHX-UHFFFAOYSA-N	1	2	157.213	0.295	50	30		ACEALO
C[N@@H+](C1COC1)C(C)(C)C=O	224095999	344465718	/nfs/dbraw/zinc/46/57/18/344465718.db2.gz	NFORXRXVDRXGHX-UHFFFAOYSA-N	1	2	157.213	0.295	50	30		ACEALO
N#C[C@H]1C[N@@H+]2CC3CC2(CO1)C3	584879901	346746365	/nfs/dbraw/zinc/74/63/65/346746365.db2.gz	IXGMUKPAZOSPHZ-MGURRDGZSA-N	1	2	164.208	0.373	50	30		ACEALO
N#C[C@H]1C[N@H+]2CC3CC2(CO1)C3	584879901	346746368	/nfs/dbraw/zinc/74/63/68/346746368.db2.gz	IXGMUKPAZOSPHZ-MGURRDGZSA-N	1	2	164.208	0.373	50	30		ACEALO
N#C[C@@H]1C[N@@H+]2CC3CC2(CO1)C3	584879903	346746389	/nfs/dbraw/zinc/74/63/89/346746389.db2.gz	IXGMUKPAZOSPHZ-QJAFJHJLSA-N	1	2	164.208	0.373	50	30		ACEALO
N#C[C@@H]1C[N@H+]2CC3CC2(CO1)C3	584879903	346746391	/nfs/dbraw/zinc/74/63/91/346746391.db2.gz	IXGMUKPAZOSPHZ-QJAFJHJLSA-N	1	2	164.208	0.373	50	30		ACEALO
CC1(C)C(=[NH2+])NOC1=O	584880095	346747102	/nfs/dbraw/zinc/74/71/02/346747102.db2.gz	PKKRNKREJVAJOG-UHFFFAOYSA-N	1	2	128.131	0.051	50	30	in-vitro	ACEALO
CC(C)C/C(N)=[NH+]\O	2547301	351310012	/nfs/dbraw/zinc/31/00/12/351310012.db2.gz	INTHNGLOSGQQNK-UHFFFAOYSA-N	1	2	116.164	0.779	50	30	in-vitro	ACEALO
CC[C@@H](C)/C(N)=[NH+]/O	8195733	351354982	/nfs/dbraw/zinc/35/49/82/351354982.db2.gz	ZFGUAQSDWQIVMM-SCSAIBSYSA-N	1	2	116.164	0.779	50	30	in-vitro	ACEALO
CC(C)C[C@@H]([NH3+])C#N	13549168	351370138	/nfs/dbraw/zinc/37/01/38/351370138.db2.gz	ROAHGHLLRAUFEQ-ZCFIWIBFSA-N	1	2	112.176	0.883	50	30	in-vitro	ACEALO
CC(C)C[C@H]([NH3+])C#N	13549171	351371223	/nfs/dbraw/zinc/37/12/23/351371223.db2.gz	ROAHGHLLRAUFEQ-LURJTMIESA-N	1	2	112.176	0.883	50	30	in-vitro	ACEALO
CC(C)(O)C#CC[NH+]1CCOCC1	19770668	351393712	/nfs/dbraw/zinc/39/37/12/351393712.db2.gz	IJKUNVAHFUUMMT-UHFFFAOYSA-N	1	2	183.251	0.093	50	30		ACEALO
CC[C@@H](C)[C@H]([NH3+])C#N	34144000	351436085	/nfs/dbraw/zinc/43/60/85/351436085.db2.gz	WYCYTTXKDCBDRD-PHDIDXHHSA-N	1	2	112.176	0.883	50	30	in-vitro	ACEALO
CC[C@@H](C#N)[NH2+]C	34939444	351446003	/nfs/dbraw/zinc/44/60/03/351446003.db2.gz	WRGZNMYHMLXWRH-YFKPBYRVSA-N	1	2	98.149	0.508	50	30	in-vitro	ACEALO
CC[C@@H](C#N)[NH+](C)C	37354741	351466542	/nfs/dbraw/zinc/46/65/42/351466542.db2.gz	CAGISDHALCVYJO-LURJTMIESA-N	1	2	112.176	0.850	50	30		ACEALO
CC[C@@H](C#N)[NH+]1CCC(C(N)=O)CC1	43556079	351531033	/nfs/dbraw/zinc/53/10/33/351531033.db2.gz	YVSXAZSMLCLFDD-VIFPVBQESA-N	1	2	195.266	0.486	50	30		ACEALO
CC(C)/C(N)=[NH+]/O	15937661	409314540	/nfs/dbraw/zinc/31/45/40/409314540.db2.gz	JHRDEHLFNLLCQS-UHFFFAOYSA-N	1	2	102.137	0.389	50	30	in-vitro	ACEALO
CC(C)[C@@H](O)[C@H](C#N)C[NH+](C)C	48252132	409368179	/nfs/dbraw/zinc/36/81/79/409368179.db2.gz	WNWQYTMBQDNMKK-RKDXNWHRSA-N	1	2	170.256	0.705	50	30		ACEALO
CC(C)[C@@H](O)[C@@H](C#N)C[NH+](C)C	48252135	409369496	/nfs/dbraw/zinc/36/94/96/409369496.db2.gz	WNWQYTMBQDNMKK-DTWKUNHWSA-N	1	2	170.256	0.705	50	30		ACEALO
CC(C)[C@H](O)[C@H](C#N)C[NH+](C)C	48252130	409370729	/nfs/dbraw/zinc/37/07/29/409370729.db2.gz	WNWQYTMBQDNMKK-BDAKNGLRSA-N	1	2	170.256	0.705	50	30		ACEALO
C#C[C@@H]1CC[C@@H](C(=O)OC)[NH2+]C1	223780533	574034389	/nfs/dbraw/zinc/03/43/89/574034389.db2.gz	GWLGJHDGNFMINM-SFYZADRCSA-N	1	2	167.208	0.161	50	30		ACEALO
CC1C(=O)N(O)[C@H]2CCCC[C@H]2[N+]1=O	100385181	629712808	/nfs/dbraw/zinc/71/28/08/629712808.db2.gz	HCIQWAQDKKPTED-SFYZADRCSA-N	1	2	198.222	0.500	50	30		ACEALO
CC1C(=O)N(O)[C@@H]2CCCC[C@@H]2[N+]1=O	23114658	629893162	/nfs/dbraw/zinc/89/31/62/629893162.db2.gz	HCIQWAQDKKPTED-JGVFFNPUSA-N	1	2	198.222	0.500	50	30		ACEALO