smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC1(C)CC(=O)C(C(N)=O)=C(O)C1	301665	342933212	/nfs/dbraw/zinc/93/32/12/342933212.db2.gz	HRAQGLDRFCCVMR-UHFFFAOYSA-N	0	2	183.207	0.673	40	30		ACEBLN
CCCCN1CC(C#N)C(=O)C1=O	5552143	343005166	/nfs/dbraw/zinc/00/51/66/343005166.db2.gz	DBBDOPOAZXAXLI-SSDOTTSWSA-N	0	2	180.207	0.338	40	30		ACEBLN
CCCCN1CC(C#N)=C(O)C1=O	5552143	343005167	/nfs/dbraw/zinc/00/51/67/343005167.db2.gz	DBBDOPOAZXAXLI-SSDOTTSWSA-N	0	2	180.207	0.338	40	30		ACEBLN
CCCCN1C[C@@H](C#N)C(=O)C1=O	5552143	343005168	/nfs/dbraw/zinc/00/51/68/343005168.db2.gz	DBBDOPOAZXAXLI-SSDOTTSWSA-N	0	2	180.207	0.338	40	30		ACEBLN
CC(=[NH+]NC(N)=[NH2+])c1ccc(N)cc1	4707667	166053043	/nfs/dbraw/zinc/05/30/43/166053043.db2.gz	JHWLAGPOJGZHIZ-AWNIVKPZSA-N	0	2	191.238	0.476	40	30		ACEBLN
CC(=[NH+]NC(N)=[NH2+])c1cccc(N)c1	4823895	166053700	/nfs/dbraw/zinc/05/37/00/166053700.db2.gz	RPGUACDFIMVOHP-AWNIVKPZSA-N	0	2	191.238	0.476	40	30		ACEBLN
C=CCc1c(O)[nH]c(=S)[nH]c1=O	12653749	166207319	/nfs/dbraw/zinc/20/73/19/166207319.db2.gz	AKUHBCKWKWRLTD-UHFFFAOYSA-N	0	2	184.220	0.905	40	30		ACEBLN
C=CCn1c(O)c(C#N)c(C)cc1=O	101116554	166208239	/nfs/dbraw/zinc/20/82/39/166208239.db2.gz	UOWJPHYTOCHYJG-UHFFFAOYSA-N	0	2	190.202	0.920	40	30		ACEBLN
CC(C)(C)N1CC(C#N)C(=O)C1=O	5713807	166360679	/nfs/dbraw/zinc/36/06/79/166360679.db2.gz	FBPKUDAVWWVKQI-LURJTMIESA-N	0	2	180.207	0.336	40	30		ACEBLN
CC(C)(C)N1CC(C#N)=C(O)C1=O	5713807	166360680	/nfs/dbraw/zinc/36/06/80/166360680.db2.gz	FBPKUDAVWWVKQI-LURJTMIESA-N	0	2	180.207	0.336	40	30		ACEBLN
CC(C)(C)N1C[C@H](C#N)C(=O)C1=O	5713807	166360684	/nfs/dbraw/zinc/36/06/84/166360684.db2.gz	FBPKUDAVWWVKQI-LURJTMIESA-N	0	2	180.207	0.336	40	30		ACEBLN
CC(C)(C)N1CC(C#N)C(=O)C1=O	1598677	166360935	/nfs/dbraw/zinc/36/09/35/166360935.db2.gz	FBPKUDAVWWVKQI-ZCFIWIBFSA-N	0	2	180.207	0.336	40	30		ACEBLN
CC(C)(C)N1CC(C#N)=C(O)C1=O	1598677	166360938	/nfs/dbraw/zinc/36/09/38/166360938.db2.gz	FBPKUDAVWWVKQI-ZCFIWIBFSA-N	0	2	180.207	0.336	40	30		ACEBLN
CC(C)(C)N1C[C@@H](C#N)C(=O)C1=O	1598677	166360941	/nfs/dbraw/zinc/36/09/41/166360941.db2.gz	FBPKUDAVWWVKQI-ZCFIWIBFSA-N	0	2	180.207	0.336	40	30		ACEBLN
CCOC(=O)[C@@H](C#N)CC(C)=O	1583729	167345319	/nfs/dbraw/zinc/34/53/19/167345319.db2.gz	WCOOHFKTZREKRW-SSDOTTSWSA-N	0	2	169.180	0.668	40	30		ACEBLN
CCOC(=O)C(C#N)CC(C)=O	1583729	167345325	/nfs/dbraw/zinc/34/53/25/167345325.db2.gz	WCOOHFKTZREKRW-SSDOTTSWSA-N	0	2	169.180	0.668	40	30		ACEBLN
CCOC(=O)[C@H](C#N)CC(C)=O	2046299	167357714	/nfs/dbraw/zinc/35/77/14/167357714.db2.gz	WCOOHFKTZREKRW-ZETCQYMHSA-N	0	2	169.180	0.668	40	30		ACEBLN
CCOC(=O)C(C#N)CC(C)=O	2046299	167357717	/nfs/dbraw/zinc/35/77/17/167357717.db2.gz	WCOOHFKTZREKRW-ZETCQYMHSA-N	0	2	169.180	0.668	40	30		ACEBLN
COc1nc(N=[N+]=[N-])n[nH]1	17024979	168283328	/nfs/dbraw/zinc/28/33/28/168283328.db2.gz	GGGYJXFCPDLMET-UHFFFAOYSA-N	0	2	140.106	0.755	40	30		ACEBLN
C[C@@H](NO)/C(=N\O)c1ccco1	104305980	168383029	/nfs/dbraw/zinc/38/30/29/168383029.db2.gz	NJMRYAOSXXKHEP-ALZCSNLESA-N	0	2	170.168	0.825	40	30		ACEBLN
C[C@@H](NO)/C(=N/O)c1ccco1	16958494	168383734	/nfs/dbraw/zinc/38/37/34/168383734.db2.gz	NJMRYAOSXXKHEP-MQMLQLMOSA-N	0	2	170.168	0.825	40	30		ACEBLN
Cc1cc(C)n(O)c(=O)c1C#N	3119321	168746292	/nfs/dbraw/zinc/74/62/92/168746292.db2.gz	DPHJYPKPSLNIGM-UHFFFAOYSA-N	0	2	164.164	0.574	40	30		ACEBLN
N#CCc1nc2no[nH]c-2n1	40175444	169105181	/nfs/dbraw/zinc/10/51/81/169105181.db2.gz	NWSBZPRAFOGKEV-UHFFFAOYSA-N	0	2	149.113	0.012	40	30		ACEBLN
N#CCc1nc2nonc2[nH]1	40175444	169105183	/nfs/dbraw/zinc/10/51/83/169105183.db2.gz	NWSBZPRAFOGKEV-UHFFFAOYSA-N	0	2	149.113	0.012	40	30		ACEBLN
N#C[C@@H]1CCN(C2CC2)C(=O)C1=O	217784191	169108551	/nfs/dbraw/zinc/10/85/51/169108551.db2.gz	PUVUAYHXZKSKBZ-LURJTMIESA-N	0	2	178.191	0.090	40	30		ACEBLN
N#C[C@H]1CCN(C2CC2)C(=O)C1=O	217784271	169112501	/nfs/dbraw/zinc/11/25/01/169112501.db2.gz	PUVUAYHXZKSKBZ-ZCFIWIBFSA-N	0	2	178.191	0.090	40	30		ACEBLN
N#Cc1c[nH]c2cnc(F)cc2c1=O	90568255	169114833	/nfs/dbraw/zinc/11/48/33/169114833.db2.gz	JLRQBXKDCOQSJV-UHFFFAOYSA-N	0	2	189.149	0.934	40	30		ACEBLN
N#Cc1cc(C=O)cc(O)c1O	27981028	169115038	/nfs/dbraw/zinc/11/50/38/169115038.db2.gz	KANXHIGRABCNET-UHFFFAOYSA-N	0	2	163.132	0.782	40	30		ACEBLN
N#Cc1cc(Cl)c(=O)[nH]c1N	96515802	169117146	/nfs/dbraw/zinc/11/71/46/169117146.db2.gz	MGUYYCISJIQVPW-UHFFFAOYSA-N	0	2	169.571	0.482	40	30		ACEBLN
N#Cc1cc[nH]c(=O)c1F	72932897	169119954	/nfs/dbraw/zinc/11/99/54/169119954.db2.gz	LWOAGOBKGWDVLW-UHFFFAOYSA-N	0	2	138.101	0.386	40	30		ACEBLN
NN=Cc1cccc([N+](=O)[O-])c1O	6320915	169134925	/nfs/dbraw/zinc/13/49/25/169134925.db2.gz	PRELXFJJUSBKFY-RUDMXATFSA-N	0	2	181.151	0.593	40	30		ACEBLN
NC(=O)/C(=N/O)c1ccccc1	102452408	169146341	/nfs/dbraw/zinc/14/63/41/169146341.db2.gz	FCVQWDOQFWTHET-JXMROGBWSA-N	0	2	164.164	0.350	40	30		ACEBLN
N=C(N)Nc1nc2cc(N)ccc2o1	5581421	169167394	/nfs/dbraw/zinc/16/73/94/169167394.db2.gz	YVZQRFOWBMPPCV-UHFFFAOYSA-N	0	2	191.194	0.315	40	30		ACEBLN
NC(N)=CC(=O)c1ccccc1	34410080	169168453	/nfs/dbraw/zinc/16/84/53/169168453.db2.gz	LBPDSKCDUGAUBM-UHFFFAOYSA-N	0	2	162.192	0.628	40	30		ACEBLN
Nc1cc2nonc2cc1/C(O)=N/O	5943584	169288643	/nfs/dbraw/zinc/28/86/43/169288643.db2.gz	CQHVOSLBDNJOAV-UHFFFAOYSA-N	0	2	194.150	0.499	40	30		ACEBLN
[O-]/N=C/c1[nH+]cccc1O	17355132	169313877	/nfs/dbraw/zinc/31/38/77/169313877.db2.gz	JUOUALUXPLOLFO-XBXARRHUSA-N	0	2	138.126	0.595	40	30		ACEBLN
O/N=C/c1n[nH]cc1Cl	4262682	169313897	/nfs/dbraw/zinc/31/38/97/169313897.db2.gz	HZLAAICWYRTIPK-FARCUNLSSA-N	0	2	145.549	0.871	40	30		ACEBLN
O/N=C/c1ncccn1	22016729	169314514	/nfs/dbraw/zinc/31/45/14/169314514.db2.gz	IYKGJZGTTXURLS-XBXARRHUSA-N	0	2	123.115	0.285	40	30		ACEBLN
O/N=C\c1ncccn1	100190702	169314814	/nfs/dbraw/zinc/31/48/14/169314814.db2.gz	IYKGJZGTTXURLS-YWEYNIOJSA-N	0	2	123.115	0.285	40	30		ACEBLN
[O-]/N=C\c1[nH+]cccc1O	104058773	169315167	/nfs/dbraw/zinc/31/51/67/169315167.db2.gz	JUOUALUXPLOLFO-YWEYNIOJSA-N	0	2	138.126	0.595	40	30		ACEBLN
O/N=C1\N=C(NO)c2ccccc21	18167252	169315523	/nfs/dbraw/zinc/31/55/23/169315523.db2.gz	JUJLFTUMBSTTJT-UHFFFAOYSA-N	0	2	177.163	0.561	40	30		ACEBLN
O=C(/C=N\O)c1cccnc1	100468016	169315964	/nfs/dbraw/zinc/31/59/64/169315964.db2.gz	MAZUXGSAOIEIIG-UITAMQMPSA-N	0	2	150.137	0.724	40	30		ACEBLN
O=C(/C=N/O)c1cccnc1	17163781	169316400	/nfs/dbraw/zinc/31/64/00/169316400.db2.gz	MAZUXGSAOIEIIG-WEVVVXLNSA-N	0	2	150.137	0.724	40	30		ACEBLN
O=C(/C=N\O)c1ccncc1	104058782	169316598	/nfs/dbraw/zinc/31/65/98/169316598.db2.gz	AJMZEKZSNIRQIF-UITAMQMPSA-N	0	2	150.137	0.724	40	30		ACEBLN
O=C(/C=N/O)c1ccncc1	4900709	169316710	/nfs/dbraw/zinc/31/67/10/169316710.db2.gz	AJMZEKZSNIRQIF-WEVVVXLNSA-N	0	2	150.137	0.724	40	30		ACEBLN
O=C(C[N+](=O)[O-])Nc1ccccc1	114477976	169323135	/nfs/dbraw/zinc/32/31/35/169323135.db2.gz	JFPJVTNYCURRAB-UHFFFAOYSA-N	0	2	180.163	0.902	40	30		ACEBLN
O=C1Nc2ncccc2C(=O)C1=NO	16431593	169365920	/nfs/dbraw/zinc/36/59/20/169365920.db2.gz	CPLUSSJOMBXIJP-VZUCSPMQSA-N	0	2	191.146	0.696	40	30		ACEBLN
O=C1NC(=O)c2ccccc2/C1=N\O	105400823	169385247	/nfs/dbraw/zinc/38/52/47/169385247.db2.gz	BWPYTDNPPASDPA-YRNVUSSQSA-N	0	2	190.158	0.135	40	30		ACEBLN
ON=Cc1n[nH]cc1Cl	255003973	169441711	/nfs/dbraw/zinc/44/17/11/169441711.db2.gz	HZLAAICWYRTIPK-UHFFFAOYSA-N	0	2	145.549	0.871	40	30		ACEBLN
N#C/C(=N/O)c1ccncc1	17328107	171032214	/nfs/dbraw/zinc/03/22/14/171032214.db2.gz	UIIWSJXQDJBESC-YFHOEESVSA-N	0	2	147.137	0.783	40	30		ACEBLN
N#CCC(=O)[C@H]1CCCO1	26515321	171044729	/nfs/dbraw/zinc/04/47/29/171044729.db2.gz	IQIMAWJRPYKXBL-SSDOTTSWSA-N	0	2	139.154	0.648	40	30		ACEBLN
N#CCC(=O)[C@@H]1CCCO1	26515320	171045122	/nfs/dbraw/zinc/04/51/22/171045122.db2.gz	IQIMAWJRPYKXBL-ZETCQYMHSA-N	0	2	139.154	0.648	40	30		ACEBLN
COC(=O)c1nc[nH]c1C#N	32143412	171049980	/nfs/dbraw/zinc/04/99/80/171049980.db2.gz	WFHXHWSOSWTZSL-UHFFFAOYSA-N	0	2	151.125	0.068	40	30		ACEBLN
O/N=C(/c1ncon1)N1CCCCC1	100467728	171144838	/nfs/dbraw/zinc/14/48/38/171144838.db2.gz	CEDPIUNDCZDINF-NTMALXAHSA-N	0	2	196.210	0.691	40	30		ACEBLN
N#Cc1ncc(O)cc1F	95628553	171198362	/nfs/dbraw/zinc/19/83/62/171198362.db2.gz	CQAIKHBCLOBIRF-UHFFFAOYSA-N	0	2	138.101	0.798	40	30		ACEBLN
O=C1CC(=O)N(c2ccccc2)O1	1596940	342950290	/nfs/dbraw/zinc/95/02/90/342950290.db2.gz	KCDSBPHPBGFCGE-UHFFFAOYSA-N	0	2	177.159	0.882	40	30		ACEBLN
CCCC(=O)c1c(O)ccoc1=O	1708657	342960891	/nfs/dbraw/zinc/96/08/91/342960891.db2.gz	LSTBXNPGQPBBMT-QMMMGPOBSA-N	0	2	182.175	0.611	40	30		ACEBLN
CCCCN1CC(C#N)C(=O)C1=O	4722975	342994349	/nfs/dbraw/zinc/99/43/49/342994349.db2.gz	DBBDOPOAZXAXLI-ZETCQYMHSA-N	0	2	180.207	0.338	40	30		ACEBLN
CCCCN1CC(C#N)=C(O)C1=O	4722975	342994351	/nfs/dbraw/zinc/99/43/51/342994351.db2.gz	DBBDOPOAZXAXLI-ZETCQYMHSA-N	0	2	180.207	0.338	40	30		ACEBLN
CCCCN1C[C@H](C#N)C(=O)C1=O	4722975	342994352	/nfs/dbraw/zinc/99/43/52/342994352.db2.gz	DBBDOPOAZXAXLI-ZETCQYMHSA-N	0	2	180.207	0.338	40	30		ACEBLN
CCC(=O)/C(C)=N/O	14649264	343039906	/nfs/dbraw/zinc/03/99/06/343039906.db2.gz	ZVJBPHMCBRHVEV-GQCTYLIASA-N	0	2	115.132	0.816	40	30	in-vitro	ACEBLN
C[C@H](NO)/C(=N/O)c1ccco1	17224098	343046259	/nfs/dbraw/zinc/04/62/59/343046259.db2.gz	NJMRYAOSXXKHEP-BKXSJQSLSA-N	0	2	170.168	0.825	40	30		ACEBLN
Cc1c(O)[nH]c(=O)c(C#N)c1C	18128689	343047622	/nfs/dbraw/zinc/04/76/22/343047622.db2.gz	DHPHUDCGMJKPHT-UHFFFAOYSA-N	0	2	164.164	0.569	40	30		ACEBLN
Cc1[nH]c(=O)ncc1C#N	39052794	343193911	/nfs/dbraw/zinc/19/39/11/343193911.db2.gz	RZRMQQXRZOJDRD-UHFFFAOYSA-N	0	2	135.126	0.362	40	30		ACEBLN
Cc1[nH+]c(/C(=N/[O-])C(N)=O)cs1	96299266	343695688	/nfs/dbraw/zinc/69/56/88/343695688.db2.gz	DBMDFQNYZNIION-UITAMQMPSA-N	0	2	185.208	0.115	40	30		ACEBLN
CCn1cc(C#N)c(N)c1C(=O)O	96524194	343698416	/nfs/dbraw/zinc/69/84/16/343698416.db2.gz	AEWFXCGRYCUHEH-UHFFFAOYSA-N	0	2	179.179	0.660	40	30		ACEBLN
C[NH+](C)C=CC([O-])=C1C(=O)CCC1=O	100258145	343714214	/nfs/dbraw/zinc/71/42/14/343714214.db2.gz	RPMMTCSNDKZZIR-AATRIKPKSA-N	0	2	195.218	0.179	40	30	biogenic	ACEBLN
CCCC(=O)c1c(O)ccoc1=O	104097368	343728773	/nfs/dbraw/zinc/72/87/73/343728773.db2.gz	LSTBXNPGQPBBMT-MRVPVSSYSA-N	0	2	182.175	0.611	40	30		ACEBLN
C[C@H](NO)/C(=N\O)c1ccco1	104305975	343730693	/nfs/dbraw/zinc/73/06/93/343730693.db2.gz	NJMRYAOSXXKHEP-AZGYBRILSA-N	0	2	170.168	0.825	40	30		ACEBLN
N#C/C(=N\O)c1ccncc1	104394799	343731616	/nfs/dbraw/zinc/73/16/16/343731616.db2.gz	UIIWSJXQDJBESC-JXMROGBWSA-N	0	2	147.137	0.783	40	30		ACEBLN
CC(C)N1CC[C@@H](C#N)C(=O)C1=O	217784586	344405984	/nfs/dbraw/zinc/40/59/84/344405984.db2.gz	JRMLBIJFEGKCGC-ZETCQYMHSA-N	0	2	180.207	0.336	40	30		ACEBLN
CCCN1CC[C@@H](C#N)C(=O)C1=O	217784967	344405999	/nfs/dbraw/zinc/40/59/99/344405999.db2.gz	QBLPKTDKQJMSLR-ZETCQYMHSA-N	0	2	180.207	0.338	40	30		ACEBLN
CCCN1CC[C@H](C#N)C(=O)C1=O	217785066	344406170	/nfs/dbraw/zinc/40/61/70/344406170.db2.gz	QBLPKTDKQJMSLR-SSDOTTSWSA-N	0	2	180.207	0.338	40	30		ACEBLN
CC(C)N1CC[C@H](C#N)C(=O)C1=O	217784672	344406300	/nfs/dbraw/zinc/40/63/00/344406300.db2.gz	JRMLBIJFEGKCGC-SSDOTTSWSA-N	0	2	180.207	0.336	40	30		ACEBLN
N#Cc1c[nH]c(=O)c(F)c1	238701834	344820139	/nfs/dbraw/zinc/82/01/39/344820139.db2.gz	YHUGDEXFZPYERY-UHFFFAOYSA-N	0	2	138.101	0.798	40	30		ACEBLN
Cc1[nH+]c(C(=N[O-])C(N)=O)cs1	245264576	344826502	/nfs/dbraw/zinc/82/65/02/344826502.db2.gz	DBMDFQNYZNIION-UHFFFAOYSA-N	0	2	185.208	0.115	40	30		ACEBLN
N#CCC(=O)CF	256055198	344940401	/nfs/dbraw/zinc/94/04/01/344940401.db2.gz	ZQKRBAXFUYOFLR-UHFFFAOYSA-N	0	2	101.080	0.439	40	30		ACEBLN
CC(C)CN1CC(C#N)C(=O)C1=O	4722974	351332352	/nfs/dbraw/zinc/33/23/52/351332352.db2.gz	XQOSWKDTOJLYDK-ZETCQYMHSA-N	0	2	180.207	0.193	40	30		ACEBLN
CC(C)CN1CC(C#N)=C(O)C1=O	4722974	351332356	/nfs/dbraw/zinc/33/23/56/351332356.db2.gz	XQOSWKDTOJLYDK-ZETCQYMHSA-N	0	2	180.207	0.193	40	30		ACEBLN
CC(C)CN1C[C@H](C#N)C(=O)C1=O	4722974	351332362	/nfs/dbraw/zinc/33/23/62/351332362.db2.gz	XQOSWKDTOJLYDK-ZETCQYMHSA-N	0	2	180.207	0.193	40	30		ACEBLN
CC(C)CN1CC(C#N)C(=O)C1=O	5453959	351344658	/nfs/dbraw/zinc/34/46/58/351344658.db2.gz	XQOSWKDTOJLYDK-SSDOTTSWSA-N	0	2	180.207	0.193	40	30		ACEBLN
CC(C)CN1CC(C#N)=C(O)C1=O	5453959	351344660	/nfs/dbraw/zinc/34/46/60/351344660.db2.gz	XQOSWKDTOJLYDK-SSDOTTSWSA-N	0	2	180.207	0.193	40	30		ACEBLN
CC(C)CN1C[C@@H](C#N)C(=O)C1=O	5453959	351344663	/nfs/dbraw/zinc/34/46/63/351344663.db2.gz	XQOSWKDTOJLYDK-SSDOTTSWSA-N	0	2	180.207	0.193	40	30		ACEBLN
CCOc1[nH]c(=O)cc(N)c1C#N	21303274	351407761	/nfs/dbraw/zinc/40/77/61/351407761.db2.gz	OGEBABGCFCDYRS-UHFFFAOYSA-N	0	2	179.179	0.227	40	30		ACEBLN
CCn1cc(C(O)=CC=O)cn1	103584895	351708091	/nfs/dbraw/zinc/70/80/91/351708091.db2.gz	RFBCCUSILCUAMC-UHFFFAOYSA-N	0	2	166.180	0.675	40	30		ACEBLN
CCC(=O)c1c(O)cc(C)oc1=O	103599785	351708208	/nfs/dbraw/zinc/70/82/08/351708208.db2.gz	OBHNGYCXPMVWLC-MRVPVSSYSA-N	0	2	182.175	0.611	40	30		ACEBLN
CCC(=O)c1c(O)cc(C)oc1=O	103599791	351708223	/nfs/dbraw/zinc/70/82/23/351708223.db2.gz	OBHNGYCXPMVWLC-QMMMGPOBSA-N	0	2	182.175	0.611	40	30		ACEBLN
N#Cc1cc(C=O)cc(N)c1O	225721769	351798959	/nfs/dbraw/zinc/79/89/59/351798959.db2.gz	GPNZUHLEMBVXOF-UHFFFAOYSA-N	0	2	162.148	0.659	40	30		ACEBLN
ON=Cc1ncccn1	299888425	351892773	/nfs/dbraw/zinc/89/27/73/351892773.db2.gz	IYKGJZGTTXURLS-UHFFFAOYSA-N	0	2	123.115	0.285	40	30		ACEBLN
Cc1nnc(SCC#N)[nH]c1=O	307013376	351981262	/nfs/dbraw/zinc/98/12/62/351981262.db2.gz	LXZQULCZLRGFAV-UHFFFAOYSA-N	0	2	182.208	0.501	40	30		ACEBLN
CC(C)C(C=O)C=O	59508981	371637490	/nfs/dbraw/zinc/63/74/90/371637490.db2.gz	OLYHYJGOOMMTIH-UHFFFAOYSA-N	0	2	114.144	0.656	40	30		ACEBLN
CC(C)CN1CC[C@H](C#N)C(=O)C1=O	217785265	371712097	/nfs/dbraw/zinc/71/20/97/371712097.db2.gz	LMGCCNORNPPMJM-MRVPVSSYSA-N	0	2	194.234	0.584	40	30		ACEBLN
CC(C)CN1CCC(C#N)=C(O)C1=O	217785265	371712100	/nfs/dbraw/zinc/71/21/00/371712100.db2.gz	LMGCCNORNPPMJM-MRVPVSSYSA-N	0	2	194.234	0.584	40	30		ACEBLN
CC(C)CN1CC[C@@H](C#N)C(=O)C1=O	217785179	371712404	/nfs/dbraw/zinc/71/24/04/371712404.db2.gz	LMGCCNORNPPMJM-QMMMGPOBSA-N	0	2	194.234	0.584	40	30		ACEBLN
CC(C)CN1CCC(C#N)=C(O)C1=O	217785179	371712408	/nfs/dbraw/zinc/71/24/08/371712408.db2.gz	LMGCCNORNPPMJM-QMMMGPOBSA-N	0	2	194.234	0.584	40	30		ACEBLN
COc1cnc(/C(Cl)=N/O)cn1	514252411	410047651	/nfs/dbraw/zinc/04/76/51/410047651.db2.gz	PLYGNVHVTOVRFW-POHAHGRESA-N	0	2	187.586	0.860	40	30		ACEBLN
O/N=C(\Cl)c1ncc[nH]1	228914126	527589877	/nfs/dbraw/zinc/58/98/77/527589877.db2.gz	QDXSIQSRCYUBJK-BAQGIRSFSA-N	0	2	145.549	0.784	40	30		ACEBLN