smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOC(=O)c1c([O-])c(C(F)(F)F)ccc1C#N	ZINC000575392311	366270908	/nfs/dbraw/zinc/27/09/08/366270908.db2.gz	RXTKYWQTLWWKOG-UHFFFAOYSA-N	-1	1	259.183	2.459	10	30		CEEEMM
CCOC(=O)Cc1cc(C#N)c([O-])cc1C(F)F	ZINC000575387699	395663358	/nfs/dbraw/zinc/66/33/58/395663358.db2.gz	LYBYHSFKJIQAAM-UHFFFAOYSA-N	-1	1	255.220	2.307	10	30		CEEEMM
N#CC1c2ccc3ccccc3c2C(=O)N1CCC(=O)[O-]	ZINC000071679891	176244880	/nfs/dbraw/zinc/24/48/80/176244880.db2.gz	CIDLGIKXXHZJGA-ZDUSSCGKSA-N	-1	1	280.283	2.335	10	30		CEEEMM
CNc1ccccc1S(=O)(=O)[N-]c1cccc(C#N)c1	ZINC000050640395	522663910	/nfs/dbraw/zinc/66/39/10/522663910.db2.gz	WXEWWNCDXSGAGH-UHFFFAOYSA-N	-1	1	287.344	2.401	10	30		CEEEMM
N#Cc1ccc([N-]S(=O)(=O)/C=C/c2ccccc2)nc1	ZINC000174002288	639888386	/nfs/dbraw/zinc/88/83/86/639888386.db2.gz	HSSQXRNVKAWCRR-CMDGGOBGSA-N	-1	1	285.328	2.366	10	30		CEEEMM
N#Cc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)c(N)c1	ZINC000085915662	179198815	/nfs/dbraw/zinc/19/88/15/179198815.db2.gz	INIDVBRQVFCSHG-UHFFFAOYSA-N	-1	1	291.307	2.080	10	30		CEEEMM
CCOC(=O)Cc1c(C#N)c([O-])ccc1C(F)(F)F	ZINC000575391595	366269828	/nfs/dbraw/zinc/26/98/28/366269828.db2.gz	BIWQWPCNKYOSAX-UHFFFAOYSA-N	-1	1	273.210	2.388	10	30		CEEEMM
COc1cc(-c2c(C#N)[nH]c(=S)[n-]c2=O)ccc1O	ZINC000027027601	361648885	/nfs/dbraw/zinc/64/88/85/361648885.db2.gz	RSZPOMKWWPJDLN-UHFFFAOYSA-N	-1	1	275.289	2.098	10	30		CEEEMM
CCOC(=O)c1cc(OC(F)F)cc([O-])c1C#N	ZINC000575386166	395663120	/nfs/dbraw/zinc/66/31/20/395663120.db2.gz	XHQCZGACWZXCKP-UHFFFAOYSA-N	-1	1	257.192	2.042	10	30		CEEEMM
CCS(=O)(=O)CCOc1ccc(C)cc1/C(C)=N/[O-]	ZINC000037371408	173161001	/nfs/dbraw/zinc/16/10/01/173161001.db2.gz	FIMXVCUVSVANFE-SDNWHVSQSA-N	-1	1	285.365	2.007	10	30		CEEEMM
N#Cc1cc(F)ccc1CN1CCC[C@@H]1CC(=O)[O-]	ZINC000071263933	176097266	/nfs/dbraw/zinc/09/72/66/176097266.db2.gz	JOPSDTKRYSFVAU-CYBMUJFWSA-N	-1	1	262.284	2.136	10	30		CEEEMM
C[C@@H](C(=O)[O-])N1C(=O)c2c(ccc3ccccc23)C1C#N	ZINC000071679886	176244174	/nfs/dbraw/zinc/24/41/74/176244174.db2.gz	FOUJWAXJKQUBDX-TVQRCGJNSA-N	-1	1	280.283	2.333	10	30		CEEEMM
Cc1c2c(ccc1Cl)C(C#N)N([C@@H](C)C(=O)[O-])C2=O	ZINC000071679711	176244468	/nfs/dbraw/zinc/24/44/68/176244468.db2.gz	VJKJJFVLDIGXJF-XVKPBYJWSA-N	-1	1	278.695	2.142	10	30		CEEEMM
COc1c(Br)cc(/C=N/[O-])cc1C#N	ZINC000575602377	366298365	/nfs/dbraw/zinc/29/83/65/366298365.db2.gz	NRQIRTVFRWFLAS-LFYBBSHMSA-N	-1	1	255.071	2.137	10	30		CEEEMM
N#CCc1cc([O-])c(F)c(I)c1	ZINC000575702460	366335861	/nfs/dbraw/zinc/33/58/61/366335861.db2.gz	FQWMJAKGKQYOHQ-UHFFFAOYSA-N	-1	1	277.036	2.202	10	30		CEEEMM
CCOC(=O)Cc1c([O-])cc(C#N)cc1C(F)F	ZINC000575387461	395663216	/nfs/dbraw/zinc/66/32/16/395663216.db2.gz	HICKZTDFXNQIRK-UHFFFAOYSA-N	-1	1	255.220	2.307	10	30		CEEEMM
Cc1n[n-]c(=S)n1N=Cc1ccccc1[N+](=O)[O-]	ZINC000035455582	172206973	/nfs/dbraw/zinc/20/69/73/172206973.db2.gz	NGSXBNZVWGKVHB-WDZFZDKYSA-N	-1	1	263.282	2.040	10	30		CEEEMM
C[C@H](C(=O)[O-])N1C(=O)c2c(ccc(Cl)c2Cl)[C@H]1C#N	ZINC000071681858	176245681	/nfs/dbraw/zinc/24/56/81/176245681.db2.gz	YIESNXCMYYFOQA-SVGQVSJJSA-N	-1	1	299.113	2.487	10	30		CEEEMM
C[C@@]1(C(=O)[O-])CCCN(Cc2cc(F)ccc2C#N)C1	ZINC000069401808	525816122	/nfs/dbraw/zinc/81/61/22/525816122.db2.gz	GPDNLHDGQRZSLZ-OAHLLOKOSA-N	-1	1	276.311	2.384	10	30		CEEEMM
Cc1cc(=O)[n-]c(S[C@@H](C)C[C@@](C)(C#N)NC(C)C)n1	ZINC000068625171	526122830	/nfs/dbraw/zinc/12/28/30/526122830.db2.gz	GBIZMWWGCKOLDU-FZMZJTMJSA-N	-1	1	294.424	2.229	10	30		CEEEMM
Cn1cc(COc2cccc3c2CC/C3=N\[O-])cn1	ZINC000062800390	527227552	/nfs/dbraw/zinc/22/75/52/527227552.db2.gz	XNJUAXMVNSSISX-DTQAZKPQSA-N	-1	1	257.293	2.124	10	30		CEEEMM
CCOC(=O)c1cc(C(F)(F)F)cc([O-])c1C#N	ZINC000575391600	366269652	/nfs/dbraw/zinc/26/96/52/366269652.db2.gz	BORRHPOMJBFHFS-UHFFFAOYSA-N	-1	1	259.183	2.459	10	30		CEEEMM
CCOC(=O)Cc1c([O-])ccc(C#N)c1OC(F)(F)F	ZINC000575391659	366269711	/nfs/dbraw/zinc/26/97/11/366269711.db2.gz	CABFVVBDYLYQHT-UHFFFAOYSA-N	-1	1	289.209	2.268	10	30		CEEEMM
CC[C@]1(C(=O)[O-])CCN(Cc2ccc(F)cc2C#N)C1	ZINC000071264163	176097489	/nfs/dbraw/zinc/09/74/89/176097489.db2.gz	CBWYIRYDUQKFSU-HNNXBMFYSA-N	-1	1	276.311	2.384	10	30		CEEEMM
CC(C)(C)c1ccc2c(c1)C(C#N)N(CC(=O)[O-])C2=O	ZINC000071680243	176244942	/nfs/dbraw/zinc/24/49/42/176244942.db2.gz	NVXHERCZRVPGAX-GFCCVEGCSA-N	-1	1	272.304	2.089	10	30		CEEEMM
N#C[C@@H]1c2ccc(Cl)c(Cl)c2C(=O)N1CC(=O)[O-]	ZINC000071681837	176245332	/nfs/dbraw/zinc/24/53/32/176245332.db2.gz	ULYNPFYWPMQMBM-SSDOTTSWSA-N	-1	1	285.086	2.098	10	30		CEEEMM
CCCN(CC#N)C(=O)c1cc(Cl)ccc1[O-]	ZINC000045092352	175306301	/nfs/dbraw/zinc/30/63/01/175306301.db2.gz	HTEWILZGAKZMCZ-UHFFFAOYSA-N	-1	1	252.701	2.421	10	30		CEEEMM
C[C@H](C(=O)[O-])N1C(=O)c2c(ccc3ccccc23)C1C#N	ZINC000071679889	176244144	/nfs/dbraw/zinc/24/41/44/176244144.db2.gz	FOUJWAXJKQUBDX-RNCFNFMXSA-N	-1	1	280.283	2.333	10	30		CEEEMM
COC(=O)C(C#N)=N[N-]c1ccc(Cl)cc1Cl	ZINC000033960824	361785534	/nfs/dbraw/zinc/78/55/34/361785534.db2.gz	KGKDTZLXYBLINI-DHDCSXOGSA-N	-1	1	272.091	2.458	10	30		CEEEMM
CCOC(=O)c1ccc([O-])c(OC(F)(F)F)c1C#N	ZINC000575391236	366268605	/nfs/dbraw/zinc/26/86/05/366268605.db2.gz	BLOILKGORXMYFJ-UHFFFAOYSA-N	-1	1	275.182	2.339	10	30		CEEEMM
CCN(CCC(=O)[O-])Cc1cn2ccccc2c1C#N	ZINC000038024547	174008227	/nfs/dbraw/zinc/00/82/27/174008227.db2.gz	YHMKBSJKPCUPTO-UHFFFAOYSA-N	-1	1	271.320	2.108	10	30		CEEEMM
CCCc1cc(=O)[n-]c(SCCC[C@@](C)(C#N)NC)n1	ZINC000045364308	175362575	/nfs/dbraw/zinc/36/25/75/175362575.db2.gz	QXCVKGAMVBMJFA-AWEZNQCLSA-N	-1	1	294.424	2.096	10	30		CEEEMM
CC1=Cc2c(c(C=O)c([O-])cc2C(C)C)C(=O)C1=O	ZINC000001531777	560181517	/nfs/dbraw/zinc/18/15/17/560181517.db2.gz	RYRSAPYRKZIJNE-UHFFFAOYSA-N	-1	1	258.273	2.497	10	30	in-vitro	CEEEMM
N#Cc1ccc(CS(=O)(=O)[N-]c2ccccc2O)cc1	ZINC000021014996	171289219	/nfs/dbraw/zinc/28/92/19/171289219.db2.gz	AOCSFZRXPICXPQ-UHFFFAOYSA-N	-1	1	288.328	2.206	10	30		CEEEMM
O=C(C=C([O-])c1cc2cc(Cl)ccc2[nH]1)c1nn[nH]n1	ZINC000216146964	370184281	/nfs/dbraw/zinc/18/42/81/370184281.db2.gz	HPVBQJCFJVPPQC-WZUFQYTHSA-N	-1	1	289.682	2.116	10	30		CEEEMM
CCOc1cc(C=N[O-])c(Br)cc1O	ZINC000254446101	371535776	/nfs/dbraw/zinc/53/57/76/371535776.db2.gz	WVQJMRRIQDLMDY-UHFFFAOYSA-N	-1	1	260.087	2.362	10	30		CEEEMM
CCOC(=O)C(Cl)=N[N-]c1ccc(C)cc1[N+](=O)[O-]	ZINC000100008651	256702113	/nfs/dbraw/zinc/70/21/13/256702113.db2.gz	VTYRGKOCSXKHPS-UVTDQMKNSA-N	-1	1	285.687	2.431	10	30		CEEEMM
S=c1[n-]nc(NN=Cc2c[nH]c3ccccc23)[nH]1	ZINC000006341866	170194005	/nfs/dbraw/zinc/19/40/05/170194005.db2.gz	OLOIBFUMWUXZMI-AWNIVKPZSA-N	-1	1	258.310	2.395	10	30		CEEEMM
N#Cc1ccc(F)c(CSc2nccc(=O)[n-]2)c1	ZINC000020368783	171166854	/nfs/dbraw/zinc/16/68/54/171166854.db2.gz	FSTVQGKLZQJETH-UHFFFAOYSA-N	-1	1	261.281	2.485	10	30		CEEEMM
C[C@@H](C(=O)[O-])N1C(=O)c2c(cccc2C(F)(F)F)[C@@H]1C#N	ZINC000071681118	176245735	/nfs/dbraw/zinc/24/57/35/176245735.db2.gz	BVYFHDQEYKTGJD-RCOVLWMOSA-N	-1	1	298.220	2.199	10	30		CEEEMM
N#CCc1[n-]c(Br)nc1Br	ZINC000306901575	260130712	/nfs/dbraw/zinc/13/07/12/260130712.db2.gz	OQOAKMUMPBFGFH-UHFFFAOYSA-N	-1	1	264.908	2.001	10	30		CEEEMM
CCCN[C@@H](C#N)CCSc1nc(CCC)cc(=O)[n-]1	ZINC000062454223	519985284	/nfs/dbraw/zinc/98/52/84/519985284.db2.gz	CIUZMMZWYSMZPH-GFCCVEGCSA-N	-1	1	294.424	2.096	10	30		CEEEMM
CCCc1cc(=O)[n-]c(S[C@H](C)C[C@@](C)(C#N)NC)n1	ZINC000068624845	521346443	/nfs/dbraw/zinc/34/64/43/521346443.db2.gz	NHYQJFPWBFIIOR-YGRLFVJLSA-N	-1	1	294.424	2.095	10	30		CEEEMM
Cc1ccc([N-]S(=O)(=O)c2ccc(C#N)cc2N)cc1	ZINC000085915627	179198785	/nfs/dbraw/zinc/19/87/85/179198785.db2.gz	JPYLTYFWGQXAJO-UHFFFAOYSA-N	-1	1	287.344	2.250	10	30		CEEEMM
CCOC(=O)c1cc(C#N)c(C(F)(F)F)cc1[O-]	ZINC000575392280	366270963	/nfs/dbraw/zinc/27/09/63/366270963.db2.gz	QOVFTDFTFDIQLQ-UHFFFAOYSA-N	-1	1	259.183	2.459	10	30		CEEEMM
CCOC(=O)Cc1cc(C#N)c([O-])cc1C(F)(F)F	ZINC000575392014	366271183	/nfs/dbraw/zinc/27/11/83/366271183.db2.gz	LHACJUNYZYJILW-UHFFFAOYSA-N	-1	1	273.210	2.388	10	30		CEEEMM
CCCNC(=O)[C@H](C)Oc1ccccc1/C(C)=N/[O-]	ZINC000020422074	171188235	/nfs/dbraw/zinc/18/82/35/171188235.db2.gz	LSJQPENDLDFURG-YAFRSCOQSA-N	-1	1	264.325	2.178	10	30		CEEEMM
Cc1cc(C)c(C#N)c(Sc2nc(C)cc(=O)[n-]2)n1	ZINC000040509258	174303693	/nfs/dbraw/zinc/30/36/93/174303693.db2.gz	JLBIXJGQLVZTLB-UHFFFAOYSA-N	-1	1	272.333	2.113	10	30		CEEEMM
C=CC[C@]1([C@@H](C)CCC)C(=O)[N-]C(=O)N(O)C1=O	ZINC000065743023	362845703	/nfs/dbraw/zinc/84/57/03/362845703.db2.gz	TYYWAPULIILYTB-UFBFGSQYSA-N	-1	1	254.286	2.293	10	30	in-vitro	CEEEMM
CCOC(=O)c1ccc(C#N)c(C(F)(F)F)c1[O-]	ZINC000575392358	366271843	/nfs/dbraw/zinc/27/18/43/366271843.db2.gz	VNICQDTWUJBIAJ-UHFFFAOYSA-N	-1	1	259.183	2.459	10	30		CEEEMM
CCOC(=O)c1cc(C#N)c(OC(F)F)cc1[O-]	ZINC000575385789	395663071	/nfs/dbraw/zinc/66/30/71/395663071.db2.gz	LGSZJSNSPOYFII-UHFFFAOYSA-N	-1	1	257.192	2.042	10	30		CEEEMM
CCOC(=O)Cc1cc(C#N)cc([O-])c1C(F)F	ZINC000575387739	395663386	/nfs/dbraw/zinc/66/33/86/395663386.db2.gz	NFCNNKAUZSZGDF-UHFFFAOYSA-N	-1	1	255.220	2.307	10	30		CEEEMM
Cc1ccc([N-]S(=O)(=O)Cc2ccccc2C#N)nc1	ZINC000019984887	170960595	/nfs/dbraw/zinc/96/05/95/170960595.db2.gz	CYRCSXZGBDSUGJ-UHFFFAOYSA-N	-1	1	287.344	2.204	10	30		CEEEMM
CCCN[C@](C)(C#N)CSc1nc(CCC)cc(=O)[n-]1	ZINC000045218512	175330135	/nfs/dbraw/zinc/33/01/35/175330135.db2.gz	MSOORKBMIFSYJI-CQSZACIVSA-N	-1	1	294.424	2.096	10	30		CEEEMM
CC(C)(C)c1ccc2c(c1)C(C#N)N(CC(=O)[O-])C2=O	ZINC000071680242	176244973	/nfs/dbraw/zinc/24/49/73/176244973.db2.gz	NVXHERCZRVPGAX-LBPRGKRZSA-N	-1	1	272.304	2.089	10	30		CEEEMM
Cc1cc(=O)[n-]c(S[C@@H](C)C[C@](C)(C#N)NC(C)C)n1	ZINC000068625178	526122194	/nfs/dbraw/zinc/12/21/94/526122194.db2.gz	GBIZMWWGCKOLDU-SMDDNHRTSA-N	-1	1	294.424	2.229	10	30		CEEEMM
N#Cc1ccc(Cl)cc1Sc1nc(N)cc(=O)[n-]1	ZINC000062790312	526636542	/nfs/dbraw/zinc/63/65/42/526636542.db2.gz	BNOINOLJIMALOE-UHFFFAOYSA-N	-1	1	278.724	2.028	10	30		CEEEMM
CCOC(=O)Cc1cc(C(F)F)c([O-])cc1C#N	ZINC000575388095	395663486	/nfs/dbraw/zinc/66/34/86/395663486.db2.gz	VSVUANVPWSUOFO-UHFFFAOYSA-N	-1	1	255.220	2.307	10	30		CEEEMM
Cc1[nH]c2ccccc2c1C=NNc1nc(C)cc(=O)[n-]1	ZINC000005588367	170116547	/nfs/dbraw/zinc/11/65/47/170116547.db2.gz	ZCNMDWHWQNWMIW-PXNMLYILSA-N	-1	1	281.319	2.314	10	30		CEEEMM
N#Cc1ccc(CSc2nccc(=O)[n-]2)c(F)c1	ZINC000020368780	171166953	/nfs/dbraw/zinc/16/69/53/171166953.db2.gz	NRNDSMIWLPAKRP-UHFFFAOYSA-N	-1	1	261.281	2.073	10	30		CEEEMM
N#Cc1ccc([N-]S(=O)(=O)c2cc(N)cc(F)c2)cc1	ZINC000071402210	176154457	/nfs/dbraw/zinc/15/44/57/176154457.db2.gz	ZUTNTKXKQLIOBE-UHFFFAOYSA-N	-1	1	291.307	2.080	10	30		CEEEMM
N#Cc1ncccc1CN1CCCC[C@H]1CCC(=O)[O-]	ZINC000061659543	526789520	/nfs/dbraw/zinc/78/95/20/526789520.db2.gz	HHYBYPSZYOQTON-ZDUSSCGKSA-N	-1	1	273.336	2.173	10	30		CEEEMM
N#CCc1cc(I)cc(F)c1[O-]	ZINC000575702741	366335348	/nfs/dbraw/zinc/33/53/48/366335348.db2.gz	GTXSSIMYSISNQA-UHFFFAOYSA-N	-1	1	277.036	2.202	10	30		CEEEMM
CCOC(=O)c1cc([O-])c(OC(F)F)cc1C#N	ZINC000575386201	395663255	/nfs/dbraw/zinc/66/32/55/395663255.db2.gz	ZYTUOQPKTVCZPX-UHFFFAOYSA-N	-1	1	257.192	2.042	10	30		CEEEMM
N#CC[C@@H](Sc1nc(N)cc(=O)[n-]1)c1ccccc1	ZINC000055022915	526480282	/nfs/dbraw/zinc/48/02/82/526480282.db2.gz	RJJRGQXWKVZRAJ-SNVBAGLBSA-N	-1	1	272.333	2.099	10	30		CEEEMM
O=C1c2c(c(O)c([O-])cc2O)O/C1=C/c1ccc(O)cc1	ZINC000210183328	560044158	/nfs/dbraw/zinc/04/41/58/560044158.db2.gz	OBXHAWNIHMDNAA-VZUCSPMQSA-N	-1	1	286.239	2.125	10	30	biogenic	CEEEMM
C=C(Br)CN1CCC[C@H](C(=O)[O-])[C@H]1C	ZINC000306679836	344716229	/nfs/dbraw/zinc/71/62/29/344716229.db2.gz	IZSIEOFJRAPRPZ-BDAKNGLRSA-N	-1	1	262.147	2.080	10	30		CEEEMM
COCCN(CCC#N)C(=O)c1cc(Cl)ccc1[O-]	ZINC000109374509	186250662	/nfs/dbraw/zinc/25/06/62/186250662.db2.gz	HZHSWRKIYPVUCC-UHFFFAOYSA-N	-1	1	282.727	2.048	10	30		CEEEMM
CCOC(=O)Cc1cc([O-])c(OC(F)(F)F)cc1C#N	ZINC000575392288	366271411	/nfs/dbraw/zinc/27/14/11/366271411.db2.gz	QWLKHGNBEUAORZ-UHFFFAOYSA-N	-1	1	289.209	2.268	10	30		CEEEMM
N#CCc1cc([O-])c(F)cc1I	ZINC000575703888	366336293	/nfs/dbraw/zinc/33/62/93/366336293.db2.gz	PYNYRFWGCMFPSQ-UHFFFAOYSA-N	-1	1	277.036	2.202	10	30		CEEEMM
Cc1cc(=O)[n-]c(SC[C@H](C#N)c2ccccc2)n1	ZINC000080800669	177709372	/nfs/dbraw/zinc/70/93/72/177709372.db2.gz	AJSZCVPNOFFKRO-LBPRGKRZSA-N	-1	1	271.345	2.478	10	30		CEEEMM
N#Cc1ccc(F)c(CN2CCC(CC(=O)[O-])CC2)c1	ZINC000093680663	184705357	/nfs/dbraw/zinc/70/53/57/184705357.db2.gz	SASXQTUJQQXBJI-UHFFFAOYSA-N	-1	1	276.311	2.384	10	30		CEEEMM
CCOC(=O)c1cc([O-])cc(OC(F)F)c1C#N	ZINC000575385669	395662789	/nfs/dbraw/zinc/66/27/89/395662789.db2.gz	CKMNHYHQPHADKP-UHFFFAOYSA-N	-1	1	257.192	2.042	10	30		CEEEMM
CCOC(=O)c1ccc([O-])c(OC(F)F)c1C#N	ZINC000575385775	395662986	/nfs/dbraw/zinc/66/29/86/395662986.db2.gz	KNSQMUXQPOJIBI-UHFFFAOYSA-N	-1	1	257.192	2.042	10	30		CEEEMM
O=C(C=C([O-])c1c[nH]c2ccc(Cl)cc21)c1nn[nH]n1	ZINC000005974321	170164828	/nfs/dbraw/zinc/16/48/28/170164828.db2.gz	FIBQKRNTWLEWHF-WMZJFQQLSA-N	-1	1	289.682	2.116	10	30		CEEEMM
Cc1cccc([N-]S(=O)(=O)Cc2ccc(C#N)cc2)n1	ZINC000020562337	171252185	/nfs/dbraw/zinc/25/21/85/171252185.db2.gz	NSKGGKGMIFJBOY-UHFFFAOYSA-N	-1	1	287.344	2.204	10	30		CEEEMM
N#Cc1cc(Cl)ccc1Sc1nc(N)cc(=O)[n-]1	ZINC000052859955	526554239	/nfs/dbraw/zinc/55/42/39/526554239.db2.gz	MTKRVIVNUXSYDJ-UHFFFAOYSA-N	-1	1	278.724	2.028	10	30		CEEEMM
C=C(Br)CN1CCC[C@@H](C(=O)[O-])[C@@H]1C	ZINC000306679837	344716348	/nfs/dbraw/zinc/71/63/48/344716348.db2.gz	IZSIEOFJRAPRPZ-DTWKUNHWSA-N	-1	1	262.147	2.080	10	30		CEEEMM
N#C[C@@H]1CCC[C@@H]1NC(=O)c1cc(Cl)ccc1[O-]	ZINC000061888734	362694924	/nfs/dbraw/zinc/69/49/24/362694924.db2.gz	OYHKCAPVADNXJH-KWQFWETISA-N	-1	1	264.712	2.468	10	30		CEEEMM
Cc1cccc([N-]S(=O)(=O)c2ccc(C#N)cc2N)c1	ZINC000085915613	179198765	/nfs/dbraw/zinc/19/87/65/179198765.db2.gz	MWIHRTRLJMVOEM-UHFFFAOYSA-N	-1	1	287.344	2.250	10	30		CEEEMM
O=C(/C=C/c1ccccc1)c1c(O)c(O)c([O-])c(O)c1O	ZINC000014640443	290847713	/nfs/dbraw/zinc/84/77/13/290847713.db2.gz	IFZSQKSMKJRXKL-VOTSOKGWSA-N	-1	1	288.255	2.111	10	30	biogenic,in-vitro	CEEEMM
C=CCN(CC(=O)[O-])Cc1cc(F)c(F)c(F)c1	ZINC000092469705	180392570	/nfs/dbraw/zinc/39/25/70/180392570.db2.gz	YNAJSEXFZJRBPN-UHFFFAOYSA-N	-1	1	259.227	2.177	10	30		CEEEMM
CCOC(=O)Cc1ccc(OC(F)(F)F)c(C#N)c1[O-]	ZINC000575392015	366271580	/nfs/dbraw/zinc/27/15/80/366271580.db2.gz	LIGCNVBMBZYWFY-UHFFFAOYSA-N	-1	1	289.209	2.268	10	30		CEEEMM
CCOC(=O)Cc1cc(C(F)(F)F)cc([O-])c1C#N	ZINC000575392335	366271821	/nfs/dbraw/zinc/27/18/21/366271821.db2.gz	TXDYCCJXRFRLNB-UHFFFAOYSA-N	-1	1	273.210	2.388	10	30		CEEEMM
CCOC(=O)c1cc(OC(F)F)c([O-])cc1C#N	ZINC000575385819	395663022	/nfs/dbraw/zinc/66/30/22/395663022.db2.gz	NGOGDGIEZDYEJJ-UHFFFAOYSA-N	-1	1	257.192	2.042	10	30		CEEEMM
CCCN[C@@](C)(C#N)CSc1nc(CCC)cc(=O)[n-]1	ZINC000045218514	175330265	/nfs/dbraw/zinc/33/02/65/175330265.db2.gz	MSOORKBMIFSYJI-AWEZNQCLSA-N	-1	1	294.424	2.096	10	30		CEEEMM
N#Cc1cccc([N-]S(=O)(=O)c2cc(N)cc(F)c2)c1	ZINC000071402192	176154371	/nfs/dbraw/zinc/15/43/71/176154371.db2.gz	AXZQXZNDCOPLIZ-UHFFFAOYSA-N	-1	1	291.307	2.080	10	30		CEEEMM
C[C@H](C(=O)[O-])N1C(=O)c2ccc(C(F)(F)F)cc2[C@H]1C#N	ZINC000071680931	176244966	/nfs/dbraw/zinc/24/49/66/176244966.db2.gz	XFYPJOAHWINQOH-LHLIQPBNSA-N	-1	1	298.220	2.199	10	30		CEEEMM
C=C(Br)CN(CC)[C@@H](C)CC(=O)[O-]	ZINC000061182399	518581830	/nfs/dbraw/zinc/58/18/30/518581830.db2.gz	QPDSFUMBEIWBGI-QMMMGPOBSA-N	-1	1	250.136	2.080	10	30		CEEEMM
Cc1cc(=O)[n-]c(Sc2ccc(F)cc2C#N)n1	ZINC000111037373	186346752	/nfs/dbraw/zinc/34/67/52/186346752.db2.gz	RROWTDGMHFNSPB-UHFFFAOYSA-N	-1	1	261.281	2.240	10	30		CEEEMM
CCOC(=O)c1c([O-])ccc(C#N)c1C(F)(F)F	ZINC000575392415	366271344	/nfs/dbraw/zinc/27/13/44/366271344.db2.gz	ZQHYOIQRASRORC-UHFFFAOYSA-N	-1	1	259.183	2.459	10	30		CEEEMM
CN(C)C(=O)N1CC/C(=N/[O-])c2cc(Cl)ccc21	ZINC000034098463	394492294	/nfs/dbraw/zinc/49/22/94/394492294.db2.gz	ZUCXFPUJJXJECB-UVTDQMKNSA-N	-1	1	267.716	2.410	10	30		CEEEMM
C[C@@H](C(=O)[O-])N1C(=O)c2ccc(C(C)(C)C)cc2C1C#N	ZINC000071680258	176244813	/nfs/dbraw/zinc/24/48/13/176244813.db2.gz	WSBAMDMGZCSPSJ-ZANVPECISA-N	-1	1	286.331	2.478	10	30		CEEEMM
O=C1c2ccccc2C(=O)C([C@@H]2CCCOC2)=C1[O-]	ZINC000584615761	344966009	/nfs/dbraw/zinc/96/60/09/344966009.db2.gz	AJBFEMSRUWIYRZ-SECBINFHSA-N	-1	1	258.273	2.304	10	30		CEEEMM
Cc1cc(=O)[n-]c(Sc2cccc(F)c2C#N)n1	ZINC000105790396	186072015	/nfs/dbraw/zinc/07/20/15/186072015.db2.gz	DELSKJMFIFIICS-UHFFFAOYSA-N	-1	1	261.281	2.240	10	30		CEEEMM
Cc1ccc(NC(=O)c2ccccc2[O-])cc1C#CCO	ZINC000109434187	186252519	/nfs/dbraw/zinc/25/25/19/186252519.db2.gz	KPXPDTMMNJUPPI-UHFFFAOYSA-N	-1	1	281.311	2.297	10	30		CEEEMM
N#C[C@H]1c2ccc(Cl)c(Cl)c2C(=O)N1CC(=O)[O-]	ZINC000071681836	176245434	/nfs/dbraw/zinc/24/54/34/176245434.db2.gz	ULYNPFYWPMQMBM-ZETCQYMHSA-N	-1	1	285.086	2.098	10	30		CEEEMM
CC(C)CCC1=C([O-])C(O)C(=C(O)CC(C)C)C1=O	ZINC000584625512	344968359	/nfs/dbraw/zinc/96/83/59/344968359.db2.gz	ZXEZZJZDVNCBEB-YGRLFVJLSA-N	-1	1	268.353	2.410	10	30		CEEEMM
C#CCN(CC(=O)[O-])[C@H](c1cccs1)C(C)C	ZINC000092491706	180395791	/nfs/dbraw/zinc/39/57/91/180395791.db2.gz	ILBDSSCHHXKDOH-ZDUSSCGKSA-N	-1	1	251.351	2.465	10	30		CEEEMM
CCOC(=O)Cc1c([O-])cc(C(F)(F)F)cc1C#N	ZINC000575391568	366268755	/nfs/dbraw/zinc/26/87/55/366268755.db2.gz	ANLLYJNWRWZXIT-UHFFFAOYSA-N	-1	1	273.210	2.388	10	30		CEEEMM
CCOC(=O)Cc1c([O-])cc(OC(F)(F)F)cc1C#N	ZINC000575391712	366269760	/nfs/dbraw/zinc/26/97/60/366269760.db2.gz	HDGOWRPMQCHQQH-UHFFFAOYSA-N	-1	1	289.209	2.268	10	30		CEEEMM
CC(C)[C@@H](C#N)NC(=O)c1cc(Cl)ccc1[O-]	ZINC000079843687	363631684	/nfs/dbraw/zinc/63/16/84/363631684.db2.gz	OIVHMTMQUKZLSV-SNVBAGLBSA-N	-1	1	252.701	2.324	10	30		CEEEMM
C/C(=N\[O-])c1ccccc1O[C@@H](C)C(=O)NC(C)C	ZINC000020422060	171188274	/nfs/dbraw/zinc/18/82/74/171188274.db2.gz	FCGQSASEPJPGTL-YAFRSCOQSA-N	-1	1	264.325	2.177	10	30		CEEEMM
COc1ccc([O-])c(C(=O)Nc2ccc(N)cc2C#N)c1	ZINC000043327739	175009198	/nfs/dbraw/zinc/00/91/98/175009198.db2.gz	LSNGUJWXAQSLPU-UHFFFAOYSA-N	-1	1	283.287	2.107	10	30		CEEEMM
N#Cc1ccc([N-]S(=O)(=O)c2ccc(F)cc2)c(N)c1	ZINC000096601463	185108227	/nfs/dbraw/zinc/10/82/27/185108227.db2.gz	BPXJRGRDAVNFPX-UHFFFAOYSA-N	-1	1	291.307	2.080	10	30		CEEEMM
N#Cc1cc(CN2CCC(CCC(=O)[O-])CC2)ccn1	ZINC000068756950	526548281	/nfs/dbraw/zinc/54/82/81/526548281.db2.gz	FWJAFEMHXCBONW-UHFFFAOYSA-N	-1	1	273.336	2.030	10	30		CEEEMM
N/C(=N/[O-])c1c(Cl)cccc1Sc1nncs1	ZINC000052907930	526801529	/nfs/dbraw/zinc/80/15/29/526801529.db2.gz	ICTLRRASURCRPG-UHFFFAOYSA-N	-1	1	286.769	2.437	10	30		CEEEMM
Cc1ccc(C(=O)Nc2ccc(C#N)cc2N)c([O-])c1	ZINC000096601313	185108144	/nfs/dbraw/zinc/10/81/44/185108144.db2.gz	RIMHAVLBTPQXMQ-UHFFFAOYSA-N	-1	1	267.288	2.407	10	30		CEEEMM
N#CCc1ccc(S(=O)(=O)[N-]c2ccccc2N)cc1	ZINC000092130554	180329913	/nfs/dbraw/zinc/32/99/13/180329913.db2.gz	NNMKVFSNSGXSON-UHFFFAOYSA-N	-1	1	287.344	2.136	10	30		CEEEMM
CCOC(=O)Cc1c([O-])cc(C#N)cc1C(F)(F)F	ZINC000575391671	366270093	/nfs/dbraw/zinc/27/00/93/366270093.db2.gz	CVFCHDDWLLCFJX-UHFFFAOYSA-N	-1	1	273.210	2.388	10	30		CEEEMM
CCOC(=O)Cc1cc(C#N)cc(OC(F)(F)F)c1[O-]	ZINC000575392030	366271662	/nfs/dbraw/zinc/27/16/62/366271662.db2.gz	LWMWCJWXYFLDPS-UHFFFAOYSA-N	-1	1	289.209	2.268	10	30		CEEEMM
Cc1n[n-]c(=S)n1N=Cc1ccc(N(C)C)cc1	ZINC000035387704	172169914	/nfs/dbraw/zinc/16/99/14/172169914.db2.gz	IJHPLDBXDDKJGI-JYRVWZFOSA-N	-1	1	261.354	2.197	10	30		CEEEMM
COc1ccc(C=Nn2c(C)n[n-]c2=S)c(OC)c1	ZINC000035418117	172190185	/nfs/dbraw/zinc/19/01/85/172190185.db2.gz	USNMUULGRMUDNP-QPEQYQDCSA-N	-1	1	278.337	2.149	10	30		CEEEMM
C[C@@H](C#N)N(C)C(=O)c1ccc(Br)cc1[O-]	ZINC000045142956	175316056	/nfs/dbraw/zinc/31/60/56/175316056.db2.gz	HTJXCJAHVORWBX-ZETCQYMHSA-N	-1	1	283.125	2.139	10	30		CEEEMM
C[C@@H](C(=O)[O-])N1C(=O)c2ccc(C(F)(F)F)cc2[C@@H]1C#N	ZINC000071680932	176244917	/nfs/dbraw/zinc/24/49/17/176244917.db2.gz	XFYPJOAHWINQOH-WKEGUHRASA-N	-1	1	298.220	2.199	10	30		CEEEMM
N#C[C@@H]1c2cccc(C(F)(F)F)c2C(=O)N1CCC(=O)[O-]	ZINC000071681120	176245584	/nfs/dbraw/zinc/24/55/84/176245584.db2.gz	CKMOAZZLMHYQDZ-SECBINFHSA-N	-1	1	298.220	2.201	10	30		CEEEMM
CC(C)(C)N(CCC(=O)[O-])Cc1cccnc1C#N	ZINC000061659511	518701663	/nfs/dbraw/zinc/70/16/63/518701663.db2.gz	PNVSJJVMELAWBY-UHFFFAOYSA-N	-1	1	261.325	2.028	10	30		CEEEMM
[O-]/N=C1\CCc2c1cccc2OCc1ncccn1	ZINC000062800215	527589269	/nfs/dbraw/zinc/58/92/69/527589269.db2.gz	TWSYFDRDYZUIDR-SFQUDFHCSA-N	-1	1	255.277	2.180	10	30		CEEEMM
O=c1ccnc(SCc2ccccc2C#CCCO)[n-]1	ZINC000049623179	527531572	/nfs/dbraw/zinc/53/15/72/527531572.db2.gz	ZQDNBJRYNOQNGD-UHFFFAOYSA-N	-1	1	286.356	2.208	10	30		CEEEMM
C=C(Br)CN(CC(=O)[O-])C(C)(C)C	ZINC000086137382	179236390	/nfs/dbraw/zinc/23/63/90/179236390.db2.gz	HITGRETXZWJSTP-UHFFFAOYSA-N	-1	1	250.136	2.080	10	30		CEEEMM
N#CCc1c(F)cc([O-])cc1I	ZINC000575704037	366336558	/nfs/dbraw/zinc/33/65/58/366336558.db2.gz	SPXFVHKECVWSST-UHFFFAOYSA-N	-1	1	277.036	2.202	10	30		CEEEMM
COc1cc(C=N[O-])cc(Br)c1OC(C)=O	ZINC000254789458	371540124	/nfs/dbraw/zinc/54/01/24/371540124.db2.gz	SQFCKONDMYZWPZ-UHFFFAOYSA-N	-1	1	288.097	2.191	10	30		CEEEMM
CCOC(=O)Cc1cc([O-])c(C#N)c(C(F)F)c1	ZINC000575387287	395663164	/nfs/dbraw/zinc/66/31/64/395663164.db2.gz	ADSCHYPNAALYQJ-UHFFFAOYSA-N	-1	1	255.220	2.307	10	30		CEEEMM
CCOC(=O)Cc1c([O-])c(C#N)ccc1C(F)F	ZINC000575387736	395663384	/nfs/dbraw/zinc/66/33/84/395663384.db2.gz	NCCDWXOPZPKLHN-UHFFFAOYSA-N	-1	1	255.220	2.307	10	30		CEEEMM
CCCNC(=O)[C@@H](C)Oc1ccccc1/C(C)=N/[O-]	ZINC000020422073	171188573	/nfs/dbraw/zinc/18/85/73/171188573.db2.gz	LSJQPENDLDFURG-HPUUJOOBSA-N	-1	1	264.325	2.178	10	30		CEEEMM
C[C@]1(C(=O)[O-])CCCN(Cc2ccc(F)cc2C#N)C1	ZINC000071264124	176097462	/nfs/dbraw/zinc/09/74/62/176097462.db2.gz	KUMRSZPQZXYVSP-HNNXBMFYSA-N	-1	1	276.311	2.384	10	30		CEEEMM
C#Cc1cccc([N-]S(=O)(=O)c2cc(N)cc(F)c2)c1	ZINC000071402555	176154254	/nfs/dbraw/zinc/15/42/54/176154254.db2.gz	AHSIGAWIURLKKC-UHFFFAOYSA-N	-1	1	290.319	2.190	10	30		CEEEMM
C[C@H](C(=O)[O-])N1C(=O)c2ccc(C(C)(C)C)cc2C1C#N	ZINC000071680257	176244722	/nfs/dbraw/zinc/24/47/22/176244722.db2.gz	WSBAMDMGZCSPSJ-NOZJJQNGSA-N	-1	1	286.331	2.478	10	30		CEEEMM
C=CC[C@H]1CCCN(Cc2nc(C(=O)[O-])co2)C1	ZINC000656759952	415841851	/nfs/dbraw/zinc/84/18/51/415841851.db2.gz	MDXUCZDJMLYDAK-JTQLQIEISA-N	-1	1	250.298	2.161	10	30		CEEEMM
Cc1nc(Cl)sc1S(=O)(=O)[N-]CCCCC#N	ZINC000079866409	177572128	/nfs/dbraw/zinc/57/21/28/177572128.db2.gz	QKVRVWCODSEWHK-UHFFFAOYSA-N	-1	1	293.801	2.077	10	30		CEEEMM
[O-]/N=C\c1c(F)cccc1I	ZINC000072265896	295390583	/nfs/dbraw/zinc/39/05/83/295390583.db2.gz	VRJTWDCPMCLSCY-WMZJFQQLSA-N	-1	1	265.025	2.238	10	30		CEEEMM
[O-]/N=C1\COc2cc(OCc3ccncc3)ccc21	ZINC000062805532	527589213	/nfs/dbraw/zinc/58/92/13/527589213.db2.gz	IREDJZULHWQYOR-DTQAZKPQSA-N	-1	1	256.261	2.231	10	30		CEEEMM
COc1cc(/C=N/[O-])ccc1OCc1cccnc1	ZINC000032824472	361758724	/nfs/dbraw/zinc/75/87/24/361758724.db2.gz	QWRZOIMPFIKEMI-CXUHLZMHSA-N	-1	1	258.277	2.477	10	30		CEEEMM
CCOC(=O)c1cc([O-])cc(OC(F)(F)F)c1C#N	ZINC000575391212	366268622	/nfs/dbraw/zinc/26/86/22/366268622.db2.gz	BDQNIBGMFHPGGH-UHFFFAOYSA-N	-1	1	275.182	2.339	10	30		CEEEMM
CCOC(=O)c1cc([O-])c(OC(F)(F)F)cc1C#N	ZINC000575391436	366268982	/nfs/dbraw/zinc/26/89/82/366268982.db2.gz	HHEYKEUFJPPAHD-UHFFFAOYSA-N	-1	1	275.182	2.339	10	30		CEEEMM
CCOC(=O)c1c(C#N)c([O-])ccc1C(F)(F)F	ZINC000575391680	366270076	/nfs/dbraw/zinc/27/00/76/366270076.db2.gz	DOZSVFMOXCHSRU-UHFFFAOYSA-N	-1	1	259.183	2.459	10	30		CEEEMM
C[C@H](C(=O)[O-])N1C(=O)c2c(cccc2C(F)(F)F)[C@H]1C#N	ZINC000071681117	176245571	/nfs/dbraw/zinc/24/55/71/176245571.db2.gz	BVYFHDQEYKTGJD-HZGVNTEJSA-N	-1	1	298.220	2.199	10	30		CEEEMM
COc1ccc(/C(CNC(=O)OC(C)(C)C)=N\[O-])cc1	ZINC000103473018	364657976	/nfs/dbraw/zinc/65/79/76/364657976.db2.gz	CMIMEDYNRDOONE-VBKFSLOCSA-N	-1	1	280.324	2.398	10	30		CEEEMM
Cc1[nH][n-]c(=O)c1N=Nc1cc(Cl)cc(Cl)c1	ZINC000012575528	394463665	/nfs/dbraw/zinc/46/36/65/394463665.db2.gz	RRCUGEBZNWGDTQ-UHFFFAOYSA-N	-1	1	271.107	2.267	10	30		CEEEMM
CCOC(=O)Cc1cc([O-])c(C#N)cc1C(F)F	ZINC000575387878	395663379	/nfs/dbraw/zinc/66/33/79/395663379.db2.gz	QNDCEZPVULGPOU-UHFFFAOYSA-N	-1	1	255.220	2.307	10	30		CEEEMM
Cc1cccc([N-]S(=O)(=O)Cc2ccccc2C#N)n1	ZINC000021517889	171313929	/nfs/dbraw/zinc/31/39/29/171313929.db2.gz	JEEQDXMEMVIGAK-UHFFFAOYSA-N	-1	1	287.344	2.204	10	30		CEEEMM
CCCc1cc(=O)[n-]c(SCC[C@](C)(C#N)NCC)n1	ZINC000045218543	175330125	/nfs/dbraw/zinc/33/01/25/175330125.db2.gz	MKIWITKALPNHFO-CQSZACIVSA-N	-1	1	294.424	2.096	10	30		CEEEMM
C[C@@H](C(=O)[O-])N1C(=O)c2c(ccc3ccccc23)C1C#N	ZINC000071679888	176244371	/nfs/dbraw/zinc/24/43/71/176244371.db2.gz	FOUJWAXJKQUBDX-ZANVPECISA-N	-1	1	280.283	2.333	10	30		CEEEMM
CCCc1cc(=O)[n-]c(SCC[C@@H](C#N)NC(C)C)n1	ZINC000062454316	521342315	/nfs/dbraw/zinc/34/23/15/521342315.db2.gz	YHDQUVCOKLURDE-LBPRGKRZSA-N	-1	1	294.424	2.095	10	30		CEEEMM
N#Cc1ccc(S(=O)(=O)[N-]c2cccc(F)c2)c(N)c1	ZINC000085915638	179198959	/nfs/dbraw/zinc/19/89/59/179198959.db2.gz	PUGPYFDPKWQORQ-UHFFFAOYSA-N	-1	1	291.307	2.080	10	30		CEEEMM
CCOC(=O)c1cc([O-])c(C#N)c(C(F)(F)F)c1	ZINC000575392253	366271240	/nfs/dbraw/zinc/27/12/40/366271240.db2.gz	PPXBCJJEFMNNGO-UHFFFAOYSA-N	-1	1	259.183	2.459	10	30		CEEEMM
C=CCOc1cc([O-])c(C(C)=O)c(O)c1C(C)=O	ZINC000028640323	361675033	/nfs/dbraw/zinc/67/50/33/361675033.db2.gz	PUCHPCMNIHYDCL-UHFFFAOYSA-N	-1	1	250.250	2.068	10	30		CEEEMM
CCOC(=O)c1cc([O-])c(C#N)c(OC(F)F)c1	ZINC000575385832	395663016	/nfs/dbraw/zinc/66/30/16/395663016.db2.gz	OGHBNYSBKSLQSX-UHFFFAOYSA-N	-1	1	257.192	2.042	10	30		CEEEMM
CCOC(=O)Cc1cc(C(F)F)cc([O-])c1C#N	ZINC000575387735	395663449	/nfs/dbraw/zinc/66/34/49/395663449.db2.gz	MZQMQNMBWRBSME-UHFFFAOYSA-N	-1	1	255.220	2.307	10	30		CEEEMM
CCCc1cc(=O)[n-]c(S[C@H](C)C[C@](C)(C#N)NC)n1	ZINC000068624851	521346853	/nfs/dbraw/zinc/34/68/53/521346853.db2.gz	NHYQJFPWBFIIOR-QMTHXVAHSA-N	-1	1	294.424	2.095	10	30		CEEEMM
CCCCNC(=O)[N-]S(=O)(=O)c1ccc(C)cc1C	ZINC000033857576	361785584	/nfs/dbraw/zinc/78/55/84/361785584.db2.gz	UNTACNLSAPGFQW-UHFFFAOYSA-N	-1	1	284.381	2.296	10	30		CEEEMM
CCCCNC([O-])=NS(=O)(=O)c1ccc(C)cc1C	ZINC000033857576	361785590	/nfs/dbraw/zinc/78/55/90/361785590.db2.gz	UNTACNLSAPGFQW-UHFFFAOYSA-N	-1	1	284.381	2.296	10	30		CEEEMM
N#Cc1cc(S(=O)(=O)[N-]c2ccccc2N)ccc1F	ZINC000071238071	176094094	/nfs/dbraw/zinc/09/40/94/176094094.db2.gz	GOFLLXQIQKPGOM-UHFFFAOYSA-N	-1	1	291.307	2.080	10	30		CEEEMM
CC[C@@]1(C(=O)[O-])CCN(Cc2ccc(F)cc2C#N)C1	ZINC000071264166	176097238	/nfs/dbraw/zinc/09/72/38/176097238.db2.gz	CBWYIRYDUQKFSU-OAHLLOKOSA-N	-1	1	276.311	2.384	10	30		CEEEMM
N#CCc1cc(I)cc([O-])c1F	ZINC000575702304	366335498	/nfs/dbraw/zinc/33/54/98/366335498.db2.gz	CPBHSGQFDQCNBA-UHFFFAOYSA-N	-1	1	277.036	2.202	10	30		CEEEMM
C[C@@]1(C(=O)[O-])CCCN(Cc2ccc(F)cc2C#N)C1	ZINC000071264126	176097398	/nfs/dbraw/zinc/09/73/98/176097398.db2.gz	KUMRSZPQZXYVSP-OAHLLOKOSA-N	-1	1	276.311	2.384	10	30		CEEEMM
O=C(/C=C/c1ccc(O)c(O)c1)c1cc(O)ccc1[O-]	ZINC000013834215	361443832	/nfs/dbraw/zinc/44/38/32/361443832.db2.gz	PFOGPGPNRKORCH-DAFODLJHSA-N	-1	1	272.256	2.405	10	30		CEEEMM
CCOC(=O)Cc1c([O-])cc(C(F)F)cc1C#N	ZINC000575388128	395663368	/nfs/dbraw/zinc/66/33/68/395663368.db2.gz	YBKOVYRIIODUCS-UHFFFAOYSA-N	-1	1	255.220	2.307	10	30		CEEEMM
N#Cc1ccccc1CS(=O)(=O)[N-]c1ccccc1O	ZINC000022147591	171357360	/nfs/dbraw/zinc/35/73/60/171357360.db2.gz	FQEMLMBSXFLBBB-UHFFFAOYSA-N	-1	1	288.328	2.206	10	30		CEEEMM
COc1ccc(C=Nn2c(C)n[n-]c2=S)cc1OC	ZINC000035418123	172190395	/nfs/dbraw/zinc/19/03/95/172190395.db2.gz	CGKXGTLGVMBGGL-QPEQYQDCSA-N	-1	1	278.337	2.149	10	30		CEEEMM
CCc1cc2c(cc1CC)C([O-])=C([N+](=O)[O-])C(=O)C2=O	ZINC000039215334	174166126	/nfs/dbraw/zinc/16/61/26/174166126.db2.gz	QPFKIZNUERQDPT-UHFFFAOYSA-N	-1	1	275.260	2.237	10	30		CEEEMM
C[C@H](C(=O)[O-])N1C(=O)c2c(ccc3ccccc23)C1C#N	ZINC000071679887	176244286	/nfs/dbraw/zinc/24/42/86/176244286.db2.gz	FOUJWAXJKQUBDX-NOZJJQNGSA-N	-1	1	280.283	2.333	10	30		CEEEMM
CC(C)N(CCCC(=O)[O-])Cc1cccnc1C#N	ZINC000061659509	519642393	/nfs/dbraw/zinc/64/23/93/519642393.db2.gz	DRWIHPMPKWREHP-UHFFFAOYSA-N	-1	1	261.325	2.028	10	30		CEEEMM
CNc1ccccc1S(=O)(=O)[N-]c1ccc(C#N)cc1	ZINC000050641557	522662985	/nfs/dbraw/zinc/66/29/85/522662985.db2.gz	XYHRPRJFFOFODQ-UHFFFAOYSA-N	-1	1	287.344	2.401	10	30		CEEEMM
CN(Cc1ccc(C(=O)[O-])cc1)Cc1ccnc(C#N)c1	ZINC000068756790	523215953	/nfs/dbraw/zinc/21/59/53/523215953.db2.gz	NGCZHIDGZWJUMC-UHFFFAOYSA-N	-1	1	281.315	2.283	10	30		CEEEMM
CCOC(=O)Cc1cc(OC(F)(F)F)cc([O-])c1C#N	ZINC000575392284	366271227	/nfs/dbraw/zinc/27/12/27/366271227.db2.gz	QSVSNNPCXYUGIV-UHFFFAOYSA-N	-1	1	289.209	2.268	10	30		CEEEMM
C[C@H](C(=O)[O-])N1C(=O)c2ccc(C(F)(F)F)cc2[C@@H]1C#N	ZINC000071680933	176244849	/nfs/dbraw/zinc/24/48/49/176244849.db2.gz	XFYPJOAHWINQOH-LDWIPMOCSA-N	-1	1	298.220	2.199	10	30		CEEEMM
C[C@H](C(=O)[O-])N1C(=O)c2c(ccc(Cl)c2Cl)[C@@H]1C#N	ZINC000071681861	176245541	/nfs/dbraw/zinc/24/55/41/176245541.db2.gz	YIESNXCMYYFOQA-XRGYYRRGSA-N	-1	1	299.113	2.487	10	30		CEEEMM
N#C[C@@H]1CCC[C@H]1NC(=O)c1ccc(Cl)cc1[O-]	ZINC000061888713	362694963	/nfs/dbraw/zinc/69/49/63/362694963.db2.gz	RRNSKPHTBSZQAB-GZMMTYOYSA-N	-1	1	264.712	2.468	10	30		CEEEMM
CCOC(=O)c1cc([O-])cc(C#N)c1C(F)(F)F	ZINC000575391992	366269766	/nfs/dbraw/zinc/26/97/66/366269766.db2.gz	KADYJNZCJVVOTK-UHFFFAOYSA-N	-1	1	259.183	2.459	10	30		CEEEMM
CCOC(=O)c1cc(OC(F)(F)F)cc([O-])c1C#N	ZINC000575391934	366269964	/nfs/dbraw/zinc/26/99/64/366269964.db2.gz	WTUUDXPJIBUBQU-UHFFFAOYSA-N	-1	1	275.182	2.339	10	30		CEEEMM
CCOC(=O)Cc1cc([O-])c(C#N)c(C(F)(F)F)c1	ZINC000575392375	366270869	/nfs/dbraw/zinc/27/08/69/366270869.db2.gz	WRYVWGKDTZZRQK-UHFFFAOYSA-N	-1	1	273.210	2.388	10	30		CEEEMM
Cc1cccnc1[N-]S(=O)(=O)Cc1ccccc1C#N	ZINC000021501357	171305537	/nfs/dbraw/zinc/30/55/37/171305537.db2.gz	RNLDVKKGYUWUCH-UHFFFAOYSA-N	-1	1	287.344	2.204	10	30		CEEEMM
CCCc1cc(=O)[n-]c(SCCCC[C@@](C)(N)C#N)n1	ZINC000045364259	175362312	/nfs/dbraw/zinc/36/23/12/175362312.db2.gz	QMPJVWOYPWMBPZ-CQSZACIVSA-N	-1	1	294.424	2.226	10	30		CEEEMM
C/C(=N/[O-])c1ccc(F)cc1O[C@H]1CCC[C@@H]1O	ZINC000062748706	518456130	/nfs/dbraw/zinc/45/61/30/518456130.db2.gz	ZVBXTROZRQGQHF-UGDMJCMUSA-N	-1	1	253.273	2.316	10	30		CEEEMM
N#Cc1ccc2[nH]cc(C=C3SC(=O)[N-]C3=O)c2c1	ZINC000215480231	344534169	/nfs/dbraw/zinc/53/41/69/344534169.db2.gz	MUVNAIZZNCHHOD-WCIBSUBMSA-N	-1	1	269.285	2.363	10	30		CEEEMM
C#CCN(CC(=O)[O-])[C@H]1CCCCc2ccccc21	ZINC000092491486	180395910	/nfs/dbraw/zinc/39/59/10/180395910.db2.gz	QLNVUVPHFMHCGN-HNNXBMFYSA-N	-1	1	257.333	2.474	10	30		CEEEMM
CCOC(=O)Cc1ccc([O-])c(C#N)c1C(F)(F)F	ZINC000575391560	366268183	/nfs/dbraw/zinc/26/81/83/366268183.db2.gz	ALMGDSMCXVQVJB-UHFFFAOYSA-N	-1	1	273.210	2.388	10	30		CEEEMM
CCOC(=O)Cc1ccc([O-])c(C#N)c1C(F)F	ZINC000575387476	395663181	/nfs/dbraw/zinc/66/31/81/395663181.db2.gz	IZWZXEGPNOKQLG-UHFFFAOYSA-N	-1	1	255.220	2.307	10	30		CEEEMM
C[C@H](C(=O)[O-])N1C(=O)c2ccc(C(C)(C)C)cc2C1C#N	ZINC000071680259	176244682	/nfs/dbraw/zinc/24/46/82/176244682.db2.gz	WSBAMDMGZCSPSJ-RNCFNFMXSA-N	-1	1	286.331	2.478	10	30		CEEEMM
CCCc1cc(=O)[n-]c(Sc2ccnc(C#N)c2)n1	ZINC000061815494	521349017	/nfs/dbraw/zinc/34/90/17/521349017.db2.gz	ORIDXTQEJCQFPW-UHFFFAOYSA-N	-1	1	272.333	2.140	10	30		CEEEMM
N/C(=N/[O-])c1c(Cl)cccc1OCC(F)(F)F	ZINC000052906764	526802105	/nfs/dbraw/zinc/80/21/05/526802105.db2.gz	RIEPAFTWCXHYPH-UHFFFAOYSA-N	-1	1	268.622	2.376	10	30		CEEEMM
CCOC(=O)Cc1ccc(C(F)F)c(C#N)c1[O-]	ZINC000575388045	395663420	/nfs/dbraw/zinc/66/34/20/395663420.db2.gz	SULWVVWEYCRKSA-UHFFFAOYSA-N	-1	1	255.220	2.307	10	30		CEEEMM
Cc1cc(=O)[n-]c(SCCOc2ccc(C#N)cc2)n1	ZINC000005646403	170123578	/nfs/dbraw/zinc/12/35/78/170123578.db2.gz	DDDOYXTZAVMJSQ-UHFFFAOYSA-N	-1	1	287.344	2.121	10	30		CEEEMM
CC(=NNc1n[n-]c(=S)[nH]1)c1ccc(F)cc1	ZINC000005889421	170150723	/nfs/dbraw/zinc/15/07/23/170150723.db2.gz	SJCNIQHPJXQQLQ-MLPAPPSSSA-N	-1	1	251.290	2.069	10	30		CEEEMM
CCc1n[nH]c(=S)n1N=Cc1ccc(C(=O)[O-])cc1	ZINC000035418195	172190508	/nfs/dbraw/zinc/19/05/08/172190508.db2.gz	MUYHSVCLFDKPMX-QPEQYQDCSA-N	-1	1	276.321	2.083	10	30		CEEEMM
CCCc1cc(=O)[n-]c(SCC[C@@](C)(C#N)NCC)n1	ZINC000045218540	175330057	/nfs/dbraw/zinc/33/00/57/175330057.db2.gz	MKIWITKALPNHFO-AWEZNQCLSA-N	-1	1	294.424	2.096	10	30		CEEEMM
N#Cc1c(N)[n-]c2ccc(C(F)(F)F)cc2c1=O	ZINC000521399215	268167201	/nfs/dbraw/zinc/16/72/01/268167201.db2.gz	SWBNJHFKDAODLX-UHFFFAOYSA-N	-1	1	253.183	2.243	10	30		CEEEMM
N#Cc1ccc(Sc2nc(N)cc(=O)[n-]2)c(Cl)c1	ZINC000062794203	526686372	/nfs/dbraw/zinc/68/63/72/526686372.db2.gz	IEELUUFURAWHLH-UHFFFAOYSA-N	-1	1	278.724	2.028	10	30		CEEEMM
CCOC(=O)c1c(C#N)ccc([O-])c1OC(F)F	ZINC000575385954	395662915	/nfs/dbraw/zinc/66/29/15/395662915.db2.gz	PMXLVNYVGJNGIQ-UHFFFAOYSA-N	-1	1	257.192	2.042	10	30		CEEEMM
Cc1cc(=O)[n-]c(NN=Cc2c(F)cccc2Cl)n1	ZINC000038202413	174136408	/nfs/dbraw/zinc/13/64/08/174136408.db2.gz	WFVLQCGJSLMGJI-UUASQNMZSA-N	-1	1	280.690	2.317	10	30		CEEEMM
C/C(=N/[O-])c1ccc(F)cc1O[C@H]1CCC[C@H]1O	ZINC000062748708	518455225	/nfs/dbraw/zinc/45/52/25/518455225.db2.gz	ZVBXTROZRQGQHF-QLJNYYLWSA-N	-1	1	253.273	2.316	10	30		CEEEMM
[O-]/N=C1\CCc2c1cccc2OC[C@@H](O)C(F)(F)F	ZINC000068880616	527588830	/nfs/dbraw/zinc/58/88/30/527588830.db2.gz	ZDVMPPURAHXERM-LKBVRNOZSA-N	-1	1	275.226	2.113	10	30		CEEEMM
COC(=O)c1ccnc(-c2ccc([O-])c(C#N)c2)c1	ZINC000115877156	344284455	/nfs/dbraw/zinc/28/44/55/344284455.db2.gz	RPCGPDNUCOAUSV-UHFFFAOYSA-N	-1	1	254.245	2.112	10	30		CEEEMM
CCOC(=O)C1=C([O-])c2ccccc2C(C)(C)C1=O	ZINC000116704681	344287397	/nfs/dbraw/zinc/28/73/97/344287397.db2.gz	YCRWLTKBAXFKKH-UHFFFAOYSA-N	-1	1	260.289	2.379	10	30		CEEEMM
CCOC(=O)c1cc([O-])c(C#N)cc1C(F)(F)F	ZINC000575392037	366271299	/nfs/dbraw/zinc/27/12/99/366271299.db2.gz	MRJLFDHFIIIXQO-UHFFFAOYSA-N	-1	1	259.183	2.459	10	30		CEEEMM
COc1ccc(OC)c(C=Nn2c(C)n[n-]c2=S)c1	ZINC000035418119	172190253	/nfs/dbraw/zinc/19/02/53/172190253.db2.gz	FTLMIXAZLDVVSP-QPEQYQDCSA-N	-1	1	278.337	2.149	10	30		CEEEMM
N#Cc1cccc([N-]S(=O)(=O)c2ccccc2O)c1	ZINC000071614325	176233624	/nfs/dbraw/zinc/23/36/24/176233624.db2.gz	VPJUSHDSWPDEPJ-UHFFFAOYSA-N	-1	1	274.301	2.065	10	30		CEEEMM
[O-]/N=C/c1c(F)cccc1I	ZINC000100475772	295390442	/nfs/dbraw/zinc/39/04/42/295390442.db2.gz	VRJTWDCPMCLSCY-ONNFQVAWSA-N	-1	1	265.025	2.238	10	30		CEEEMM
CC[C@@]1(C(=O)[O-])CCN(Cc2cc(F)ccc2C#N)C1	ZINC000069401827	523702045	/nfs/dbraw/zinc/70/20/45/523702045.db2.gz	FMSKZCWFAGBKQF-OAHLLOKOSA-N	-1	1	276.311	2.384	10	30		CEEEMM
N#C[C@H]1CCC[C@@H]1NC(=O)c1cc(Cl)ccc1[O-]	ZINC000061888732	362694889	/nfs/dbraw/zinc/69/48/89/362694889.db2.gz	OYHKCAPVADNXJH-KCJUWKMLSA-N	-1	1	264.712	2.468	10	30		CEEEMM
N#Cc1cc(S(=O)(=O)[N-]c2ccccc2)ccc1F	ZINC000103879561	185859576	/nfs/dbraw/zinc/85/95/76/185859576.db2.gz	TVRLCRRVNKFHTJ-UHFFFAOYSA-N	-1	1	276.292	2.498	10	30		CEEEMM
O=C([O-])[C@@]1(C(F)(F)F)CCN(CC#Cc2ccccc2)C1	ZINC000111242635	186375142	/nfs/dbraw/zinc/37/51/42/186375142.db2.gz	YYTRIKWXTMZGSY-CQSZACIVSA-N	-1	1	297.276	2.377	10	30		CEEEMM
CCOC(=O)Cc1ccc(C(F)(F)F)c(C#N)c1[O-]	ZINC000575391571	366269611	/nfs/dbraw/zinc/26/96/11/366269611.db2.gz	APFNCOFUIHQUCM-UHFFFAOYSA-N	-1	1	273.210	2.388	10	30		CEEEMM
Cc1nn(C(C)C)c(C)c1C=NNc1n[n-]c(=S)[nH]1	ZINC000020805198	171273378	/nfs/dbraw/zinc/27/33/78/171273378.db2.gz	JYARXDOGUFPWGM-LFYBBSHMSA-N	-1	1	279.373	2.308	10	30		CEEEMM
CCCc1cc(=O)[n-]c(SC[C@@](C)(C#N)NC(C)C)n1	ZINC000045218517	175330045	/nfs/dbraw/zinc/33/00/45/175330045.db2.gz	NPRXJBBFSQXKMO-CQSZACIVSA-N	-1	1	294.424	2.095	10	30		CEEEMM
N#CCc1c([O-])c(F)ccc1I	ZINC000575702919	366335793	/nfs/dbraw/zinc/33/57/93/366335793.db2.gz	IJJUYVBPPDWUDE-UHFFFAOYSA-N	-1	1	277.036	2.202	10	30		CEEEMM
N#CCc1c([O-])ccc(I)c1F	ZINC000575703967	366336278	/nfs/dbraw/zinc/33/62/78/366336278.db2.gz	RLXHZFOBSYMOQP-UHFFFAOYSA-N	-1	1	277.036	2.202	10	30		CEEEMM
COc1ccc(C=Nn2c(C)n[n-]c2=S)cc1[N+](=O)[O-]	ZINC000035455569	172206638	/nfs/dbraw/zinc/20/66/38/172206638.db2.gz	MJBPHVHVIYCDKJ-SDQBBNPISA-N	-1	1	293.308	2.048	10	30		CEEEMM
CCCc1cc(=O)[n-]c(SCCC[C@](C)(C#N)NC)n1	ZINC000045364311	175362413	/nfs/dbraw/zinc/36/24/13/175362413.db2.gz	QXCVKGAMVBMJFA-CQSZACIVSA-N	-1	1	294.424	2.096	10	30		CEEEMM
C=C(Br)CN1CCC[C@@H](C(=O)[O-])[C@H]1C	ZINC000306679839	344716161	/nfs/dbraw/zinc/71/61/61/344716161.db2.gz	IZSIEOFJRAPRPZ-RKDXNWHRSA-N	-1	1	262.147	2.080	10	30		CEEEMM
N#C[C@H]1CCC[C@H]1NC(=O)c1cc(Cl)ccc1[O-]	ZINC000061888731	362695201	/nfs/dbraw/zinc/69/52/01/362695201.db2.gz	OYHKCAPVADNXJH-LDYMZIIASA-N	-1	1	264.712	2.468	10	30		CEEEMM
C#CCN(CC(=O)[O-])CC12CC3CC(CC(C3)C1)C2	ZINC000092482165	180395259	/nfs/dbraw/zinc/39/52/59/180395259.db2.gz	RTYHYHBFTPUWEL-UHFFFAOYSA-N	-1	1	261.365	2.223	10	30		CEEEMM
CCCc1cc(=O)[n-]c(SC[C@](C)(C#N)NC(C)C)n1	ZINC000045218520	175330273	/nfs/dbraw/zinc/33/02/73/175330273.db2.gz	NPRXJBBFSQXKMO-AWEZNQCLSA-N	-1	1	294.424	2.095	10	30		CEEEMM
Cc1c2c(ccc1Cl)C(C#N)N([C@H](C)C(=O)[O-])C2=O	ZINC000071679712	176244462	/nfs/dbraw/zinc/24/44/62/176244462.db2.gz	VJKJJFVLDIGXJF-GMSGAONNSA-N	-1	1	278.695	2.142	10	30		CEEEMM
CC[C@]1(C(=O)[O-])CCN(Cc2cc(F)ccc2C#N)C1	ZINC000069401824	523551916	/nfs/dbraw/zinc/55/19/16/523551916.db2.gz	FMSKZCWFAGBKQF-HNNXBMFYSA-N	-1	1	276.311	2.384	10	30		CEEEMM
C[C@]1(C(=O)[O-])CCCN(Cc2cc(F)ccc2C#N)C1	ZINC000069401804	525228462	/nfs/dbraw/zinc/22/84/62/525228462.db2.gz	GPDNLHDGQRZSLZ-HNNXBMFYSA-N	-1	1	276.311	2.384	10	30		CEEEMM
Cc1cccc(S(=O)(=O)[N-]c2ccc(C#N)cc2N)c1	ZINC000096601531	185108092	/nfs/dbraw/zinc/10/80/92/185108092.db2.gz	RHBALCJHLFREJM-UHFFFAOYSA-N	-1	1	287.344	2.250	10	30		CEEEMM
N#C[C@H]1CCC[C@@H]1NC(=O)c1ccc(Cl)cc1[O-]	ZINC000061888712	362695007	/nfs/dbraw/zinc/69/50/07/362695007.db2.gz	RRNSKPHTBSZQAB-KCJUWKMLSA-N	-1	1	264.712	2.468	10	30		CEEEMM
N#Cc1ncccc1CN1CCCC[C@@H]1CCC(=O)[O-]	ZINC000061659542	526790559	/nfs/dbraw/zinc/79/05/59/526790559.db2.gz	HHYBYPSZYOQTON-CYBMUJFWSA-N	-1	1	273.336	2.173	10	30		CEEEMM
CCOC(=O)Cc1cc(C#N)c([O-])cc1OC(F)(F)F	ZINC000575391588	366269575	/nfs/dbraw/zinc/26/95/75/366269575.db2.gz	AZPVLQVSSWUFDN-UHFFFAOYSA-N	-1	1	289.209	2.268	10	30		CEEEMM
CCOC(=O)Cc1cc(C(F)(F)F)cc(C#N)c1[O-]	ZINC000575392159	366271517	/nfs/dbraw/zinc/27/15/17/366271517.db2.gz	NTXBOUOGOYZAEH-UHFFFAOYSA-N	-1	1	273.210	2.388	10	30		CEEEMM
O=c1[nH]c2ccccc2nc1C=C([O-])c1ccncc1	ZINC000103473118	364658302	/nfs/dbraw/zinc/65/83/02/364658302.db2.gz	SNCDBEDTECAPOD-UKTHLTGXSA-N	-1	1	265.272	2.212	10	30		CEEEMM
CC(C)Sc1nnc(NN=Cc2ccco2)[n-]1	ZINC000005911352	170154378	/nfs/dbraw/zinc/15/43/78/170154378.db2.gz	MMUACYNAZUVQQY-IZZDOVSWSA-N	-1	1	251.315	2.344	10	30		CEEEMM
Nc1[nH]c(=S)[n-]c(=O)c1N=CC=Cc1ccccc1	ZINC000040176432	174201370	/nfs/dbraw/zinc/20/13/70/174201370.db2.gz	ZRWSYIFROLGALR-DUEVJXGLSA-N	-1	1	272.333	2.430	10	30		CEEEMM
N#C[C@@H]1CCC[C@@H]1NC(=O)c1ccc(Cl)cc1[O-]	ZINC000061888714	175657179	/nfs/dbraw/zinc/65/71/79/175657179.db2.gz	RRNSKPHTBSZQAB-KWQFWETISA-N	-1	1	264.712	2.468	10	30		CEEEMM
C[C@@H](C(=O)[O-])N1C(=O)c2c(cccc2C(F)(F)F)[C@H]1C#N	ZINC000071681116	176245477	/nfs/dbraw/zinc/24/54/77/176245477.db2.gz	BVYFHDQEYKTGJD-IMTBSYHQSA-N	-1	1	298.220	2.199	10	30		CEEEMM
[O-]/N=C1\CCc2c1cccc2OC[C@H](O)C(F)(F)F	ZINC000068880614	527589842	/nfs/dbraw/zinc/58/98/42/527589842.db2.gz	ZDVMPPURAHXERM-UJFYRASASA-N	-1	1	275.226	2.113	10	30		CEEEMM
Cc1ccc(C=Nc2c(N)[nH]c(=S)[n-]c2=O)cc1	ZINC000017106612	343372523	/nfs/dbraw/zinc/37/25/23/343372523.db2.gz	NKBWWQXQZADHOR-MKMNVTDBSA-N	-1	1	260.322	2.112	10	30		CEEEMM
Cc1ccccc1[N-]S(=O)(=O)c1ccc(C#N)cc1N	ZINC000085915797	179198725	/nfs/dbraw/zinc/19/87/25/179198725.db2.gz	NDUZFADVKDXGFY-UHFFFAOYSA-N	-1	1	287.344	2.250	10	30		CEEEMM
N#Cc1ccc(-c2nc3cccc(C(=O)[O-])c3[nH]2)nc1	ZINC000111282065	186388116	/nfs/dbraw/zinc/38/81/16/186388116.db2.gz	WHWCBHWYLUPZGW-UHFFFAOYSA-N	-1	1	264.244	2.195	10	30		CEEEMM
CCOC(=O)Cc1c(C#N)ccc([O-])c1OC(F)(F)F	ZINC000575392368	366270934	/nfs/dbraw/zinc/27/09/34/366270934.db2.gz	WGRHAFMXYGAAOV-UHFFFAOYSA-N	-1	1	289.209	2.268	10	30		CEEEMM
CCOC(=O)Cc1cc([O-])c(C#N)cc1C(F)(F)F	ZINC000575392406	366271462	/nfs/dbraw/zinc/27/14/62/366271462.db2.gz	ZBEWVVSWTUXDFJ-UHFFFAOYSA-N	-1	1	273.210	2.388	10	30		CEEEMM
N#CCc1c([O-])cc(I)cc1F	ZINC000575702734	366335363	/nfs/dbraw/zinc/33/53/63/366335363.db2.gz	GRONBAAXLKKLSQ-UHFFFAOYSA-N	-1	1	277.036	2.202	10	30		CEEEMM
CC(C)[C@H](C#N)NC(=O)c1cc(Cl)ccc1[O-]	ZINC000079843690	363630744	/nfs/dbraw/zinc/63/07/44/363630744.db2.gz	OIVHMTMQUKZLSV-JTQLQIEISA-N	-1	1	252.701	2.324	10	30		CEEEMM
N#Cc1ccc(C(=O)N[C@@H]2COc3ccccc32)cc1[O-]	ZINC000188394772	369349303	/nfs/dbraw/zinc/34/93/03/369349303.db2.gz	IXVFPJLUPVSYOO-CYBMUJFWSA-N	-1	1	280.283	2.127	10	30		CEEEMM
C/C(=N\[O-])c1ccccc1O[C@H](C)C(=O)NC(C)C	ZINC000020422059	171188281	/nfs/dbraw/zinc/18/82/81/171188281.db2.gz	FCGQSASEPJPGTL-HPUUJOOBSA-N	-1	1	264.325	2.177	10	30		CEEEMM
C[C@@H](C(=O)[O-])N1C(=O)c2ccc(C(F)(F)F)cc2[C@H]1C#N	ZINC000071680930	176244783	/nfs/dbraw/zinc/24/47/83/176244783.db2.gz	XFYPJOAHWINQOH-QUBYGPBYSA-N	-1	1	298.220	2.199	10	30		CEEEMM
C#CCN(CC(=O)[O-])[C@@H]1CCCCc2ccccc21	ZINC000092491485	180396091	/nfs/dbraw/zinc/39/60/91/180396091.db2.gz	QLNVUVPHFMHCGN-OAHLLOKOSA-N	-1	1	257.333	2.474	10	30		CEEEMM
CCOC(=O)c1c(C#N)ccc([O-])c1OC(F)(F)F	ZINC000575391883	366269728	/nfs/dbraw/zinc/26/97/28/366269728.db2.gz	SZDSXVAMMUWUAY-UHFFFAOYSA-N	-1	1	275.182	2.339	10	30		CEEEMM
N#CCc1cc(I)c(F)cc1[O-]	ZINC000575703581	366334979	/nfs/dbraw/zinc/33/49/79/366334979.db2.gz	OLELJVUDTAHOPP-UHFFFAOYSA-N	-1	1	277.036	2.202	10	30		CEEEMM
C=CCc1cccc(C=NNc2n[n-]c(=S)[nH]2)c1O	ZINC000254696436	371538961	/nfs/dbraw/zinc/53/89/61/371538961.db2.gz	RMCLGNZCZQSKRT-UHFFFAOYSA-N	-1	1	275.337	2.347	10	30		CEEEMM
CCN(Cc1ccc(F)cc1C#N)[C@@H](C)CC(=O)[O-]	ZINC000071264079	176097256	/nfs/dbraw/zinc/09/72/56/176097256.db2.gz	QTAAWYWFRHPDEK-JTQLQIEISA-N	-1	1	264.300	2.382	10	30		CEEEMM
C=CC[C@@H]1CCCN(Cc2nc(C(=O)[O-])co2)C1	ZINC000656759954	415843782	/nfs/dbraw/zinc/84/37/82/415843782.db2.gz	MDXUCZDJMLYDAK-SNVBAGLBSA-N	-1	1	250.298	2.161	10	30		CEEEMM
CCCc1cc(=O)[n-]c(S[C@@H](C)C[C@](C)(C#N)NC)n1	ZINC000068624848	521344796	/nfs/dbraw/zinc/34/47/96/521344796.db2.gz	NHYQJFPWBFIIOR-IINYFYTJSA-N	-1	1	294.424	2.095	10	30		CEEEMM
CCCc1cc(=O)[n-]c(S[C@@H](C)C[C@@](C)(C#N)NC)n1	ZINC000068624841	521342964	/nfs/dbraw/zinc/34/29/64/521342964.db2.gz	NHYQJFPWBFIIOR-HZMBPMFUSA-N	-1	1	294.424	2.095	10	30		CEEEMM
N#Cc1cc([N+](=O)[O-])cnc1Oc1ccccc1[O-]	ZINC000050442697	526578393	/nfs/dbraw/zinc/57/83/93/526578393.db2.gz	YAYBBNZJHIQCPI-UHFFFAOYSA-N	-1	1	257.205	2.359	10	30		CEEEMM
C=CCNCC(=O)Nc1cc2ccccc2cc1C(=O)[O-]	ZINC000092475207	180393715	/nfs/dbraw/zinc/39/37/15/180393715.db2.gz	FOWUEIGXCIPDTH-UHFFFAOYSA-N	-1	1	284.315	2.252	10	30		CEEEMM
N#CCc1cc(I)c([O-])cc1F	ZINC000575702026	366335871	/nfs/dbraw/zinc/33/58/71/366335871.db2.gz	AIZKBIVAOXXWQX-UHFFFAOYSA-N	-1	1	277.036	2.202	10	30		CEEEMM
CCOc1cc(C=NNc2n[n-]c(=S)[nH]2)ccc1O	ZINC000254491507	371537584	/nfs/dbraw/zinc/53/75/84/371537584.db2.gz	VAHXJEJQFPBFNY-UHFFFAOYSA-N	-1	1	279.325	2.018	10	30		CEEEMM
CC(=NNc1n[n-]c(=S)[nH]1)c1ccc2c(c1)OCO2	ZINC000254861646	371540219	/nfs/dbraw/zinc/54/02/19/371540219.db2.gz	BNPWHOCRDXHAPU-UHFFFAOYSA-N	-1	1	277.309	2.032	10	30		CEEEMM
CCOC(=O)Cc1c(C#N)c([O-])ccc1C(F)F	ZINC000575387761	395663490	/nfs/dbraw/zinc/66/34/90/395663490.db2.gz	NSIRIRBSONCQFD-UHFFFAOYSA-N	-1	1	255.220	2.307	10	30		CEEEMM
O=C(c1ccc(Cl)cc1[O-])N1CCC(=NO)CC1	ZINC000019504048	170816239	/nfs/dbraw/zinc/81/62/39/170816239.db2.gz	DERFFEVJJFFNQG-UHFFFAOYSA-N	-1	1	268.700	2.112	10	30		CEEEMM
COc1cccc(C(=O)Nc2ccc(C#N)cc2N)c1[O-]	ZINC000096601363	185107902	/nfs/dbraw/zinc/10/79/02/185107902.db2.gz	AUKOMTYOVRBIOD-UHFFFAOYSA-N	-1	1	283.287	2.107	10	30		CEEEMM
C=CC[N@@H+](CC(=O)[O-])Cc1ccc([O-])c(Cl)c1	ZINC000092468182	180392121	/nfs/dbraw/zinc/39/21/21/180392121.db2.gz	BRVXUVKOJIQMJW-UHFFFAOYSA-N	-1	1	255.701	2.118	10	30		CEEEMM
C=CC[N@H+](CC(=O)[O-])Cc1ccc([O-])c(Cl)c1	ZINC000092468182	180392123	/nfs/dbraw/zinc/39/21/23/180392123.db2.gz	BRVXUVKOJIQMJW-UHFFFAOYSA-N	-1	1	255.701	2.118	10	30		CEEEMM
C=CCSc1nc[n-]c(=O)c1I	ZINC000307292746	376562008	/nfs/dbraw/zinc/56/20/08/376562008.db2.gz	OESQCQHIUGKRTI-UHFFFAOYSA-N	-1	1	294.117	2.065	10	30		CEEEMM
Cc1cc(=O)[n-]c(Sc2ccc(C#N)c(N)c2)n1	ZINC000094591468	184821974	/nfs/dbraw/zinc/82/19/74/184821974.db2.gz	GWUOXCIKGQNGIG-UHFFFAOYSA-N	-1	1	258.306	2.096	10	30		CEEEMM
N#Cc1cc(S(=O)(=O)[N-]c2cccc(N)c2)ccc1F	ZINC000071238050	176093765	/nfs/dbraw/zinc/09/37/65/176093765.db2.gz	QIMHKIKDBMESNC-UHFFFAOYSA-N	-1	1	291.307	2.080	10	30		CEEEMM
N#CC1c2ccc3ccccc3c2C(=O)N1CCC(=O)[O-]	ZINC000071679890	176244072	/nfs/dbraw/zinc/24/40/72/176244072.db2.gz	CIDLGIKXXHZJGA-CYBMUJFWSA-N	-1	1	280.283	2.335	10	30		CEEEMM
Cc1ccc(C#N)cc1[N-]S(=O)(=O)c1cccc(N)c1	ZINC000050428821	526009261	/nfs/dbraw/zinc/00/92/61/526009261.db2.gz	DDGUYTKOJDNZOD-UHFFFAOYSA-N	-1	1	287.344	2.250	10	30		CEEEMM
CC(C)CCC1=C([O-])C(O)C(=C(O)CC(C)C)C1=O	ZINC000584625510	344968201	/nfs/dbraw/zinc/96/82/01/344968201.db2.gz	ZXEZZJZDVNCBEB-HZMBPMFUSA-N	-1	1	268.353	2.410	10	30		CEEEMM
CCOC(=O)Cc1cc([O-])cc(OC(F)(F)F)c1C#N	ZINC000575392045	366271206	/nfs/dbraw/zinc/27/12/06/366271206.db2.gz	NBHUTNSERPENJT-UHFFFAOYSA-N	-1	1	289.209	2.268	10	30		CEEEMM
N#CCc1ccc(I)c(F)c1[O-]	ZINC000575703347	366335615	/nfs/dbraw/zinc/33/56/15/366335615.db2.gz	LUISFXCGDYTUND-UHFFFAOYSA-N	-1	1	277.036	2.202	10	30		CEEEMM
CCCCCCCCC1(CC)C(=O)[N-]C(=O)NC1=O	ZINC000040135796	174194014	/nfs/dbraw/zinc/19/40/14/174194014.db2.gz	NTYYDJWPKCQQIB-UHFFFAOYSA-N	-1	1	268.357	2.499	10	30		CEEEMM
CCCc1cc(=O)[n-]c(SCC[C@H](C#N)NC(C)C)n1	ZINC000062454322	521343747	/nfs/dbraw/zinc/34/37/47/521343747.db2.gz	YHDQUVCOKLURDE-GFCCVEGCSA-N	-1	1	294.424	2.095	10	30		CEEEMM
Cc1cc(=O)[n-]c(S[C@H](C)C[C@@](C)(C#N)NC(C)C)n1	ZINC000068625173	526122306	/nfs/dbraw/zinc/12/23/06/526122306.db2.gz	GBIZMWWGCKOLDU-RISCZKNCSA-N	-1	1	294.424	2.229	10	30		CEEEMM
CCOC(=O)c1c(C#N)cc([O-])cc1OC(F)(F)F	ZINC000575391869	366270044	/nfs/dbraw/zinc/27/00/44/366270044.db2.gz	SHDMBKKMSUTEQL-UHFFFAOYSA-N	-1	1	275.182	2.339	10	30		CEEEMM
CCOC(=O)Cc1cc([O-])cc(C(F)(F)F)c1C#N	ZINC000575392042	366271370	/nfs/dbraw/zinc/27/13/70/366271370.db2.gz	MXKOWLTZHYNMLF-UHFFFAOYSA-N	-1	1	273.210	2.388	10	30		CEEEMM
CCOC(=O)Cc1c(C#N)cc([O-])cc1C(F)(F)F	ZINC000575392031	366271703	/nfs/dbraw/zinc/27/17/03/366271703.db2.gz	MBMDILCFTJOXBH-UHFFFAOYSA-N	-1	1	273.210	2.388	10	30		CEEEMM
Cc1ccccc1N/N=C1\Oc2c(ccc([O-])c2O)C1=O	ZINC000100108497	364539806	/nfs/dbraw/zinc/53/98/06/364539806.db2.gz	QTFFOYZVPAELHK-ICFOKQHNSA-N	-1	1	284.271	2.407	10	30		CEEEMM
CCOC(=O)Cc1cc([O-])c(C(F)F)c(C#N)c1	ZINC000575387695	395663353	/nfs/dbraw/zinc/66/33/53/395663353.db2.gz	LUXFWVRKRWARBO-UHFFFAOYSA-N	-1	1	255.220	2.307	10	30		CEEEMM
C[C@@H](C(=O)[O-])N1C(=O)c2ccc(C(C)(C)C)cc2C1C#N	ZINC000071680256	176245071	/nfs/dbraw/zinc/24/50/71/176245071.db2.gz	WSBAMDMGZCSPSJ-TVQRCGJNSA-N	-1	1	286.331	2.478	10	30		CEEEMM
N#C[C@H]1CCC[C@H]1NC(=O)c1ccc(Cl)cc1[O-]	ZINC000061888711	294840484	/nfs/dbraw/zinc/84/04/84/294840484.db2.gz	RRNSKPHTBSZQAB-LDYMZIIASA-N	-1	1	264.712	2.468	10	30		CEEEMM
Cc1cc(=O)[n-]c(S[C@H](C)C[C@](C)(C#N)NC(C)C)n1	ZINC000068625180	526122255	/nfs/dbraw/zinc/12/22/55/526122255.db2.gz	GBIZMWWGCKOLDU-BXUZGUMPSA-N	-1	1	294.424	2.229	10	30		CEEEMM
N#C[C@@H]1CCC[C@H]1NC(=O)c1cc(Cl)ccc1[O-]	ZINC000061888733	526501895	/nfs/dbraw/zinc/50/18/95/526501895.db2.gz	OYHKCAPVADNXJH-GZMMTYOYSA-N	-1	1	264.712	2.468	10	30		CEEEMM
N#Cc1ccc([N-]S(=O)(=O)/C=C\c2ccccc2)nc1	ZINC000255055772	622920072	/nfs/dbraw/zinc/92/00/72/622920072.db2.gz	HSSQXRNVKAWCRR-HJWRWDBZSA-N	-1	1	285.328	2.366	10	30		CEEEMM
CC[C@H](C#N)[N-]S(=O)(=O)c1c(F)cccc1Cl	ZINC000153535392	344429674	/nfs/dbraw/zinc/42/96/74/344429674.db2.gz	VFMFSNONANXBJC-SSDOTTSWSA-N	-1	1	276.720	2.060	10	30		CEEEMM
CC(C)(C)OC(=O)NC/C(=N/[O-])c1ccccc1	ZINC000103473020	256702117	/nfs/dbraw/zinc/70/21/17/256702117.db2.gz	OYCHXXYYNVNOEE-PTNGSMBKSA-N	-1	1	250.298	2.390	10	30		CEEEMM
CCOC(=O)Cc1cc([O-])cc(C(F)F)c1C#N	ZINC000575387483	395663157	/nfs/dbraw/zinc/66/31/57/395663157.db2.gz	JMNCSSDKZFCSHB-UHFFFAOYSA-N	-1	1	255.220	2.307	10	30		CEEEMM
COc1cccc(C=Nn2c(C)n[n-]c2=S)c1OC	ZINC000035418116	172190176	/nfs/dbraw/zinc/19/01/76/172190176.db2.gz	XPXBXTUMPNVTKF-QPEQYQDCSA-N	-1	1	278.337	2.149	10	30		CEEEMM
N#Cc1ccccc1[N-]S(=O)(=O)c1ccccc1O	ZINC000071614324	176233649	/nfs/dbraw/zinc/23/36/49/176233649.db2.gz	MRRPUMFBSKMTCP-UHFFFAOYSA-N	-1	1	274.301	2.065	10	30		CEEEMM
C/C(=N/[O-])c1ccc(F)cc1O[C@@H]1CCC[C@@H]1O	ZINC000062748705	518454960	/nfs/dbraw/zinc/45/49/60/518454960.db2.gz	ZVBXTROZRQGQHF-AQXMUXADSA-N	-1	1	253.273	2.316	10	30		CEEEMM
C=CCc1c([O-])c(C(C)=O)c(O)c(C(C)=O)c1OC	ZINC000584603677	344963503	/nfs/dbraw/zinc/96/35/03/344963503.db2.gz	NQMBSHQDQYJVKS-UHFFFAOYSA-N	-1	1	264.277	2.240	10	30		CEEEMM
C=CCN[C@@H](C(=O)[O-])c1ccc(OC)c(OC)c1Cl	ZINC000110830618	186327632	/nfs/dbraw/zinc/32/76/32/186327632.db2.gz	OVXIHCUKAMVKIM-LLVKDONJSA-N	-1	1	285.727	2.259	10	30		CEEEMM
CCOC(=O)c1cc([O-])c(C#N)c(OC(F)(F)F)c1	ZINC000575391912	366269584	/nfs/dbraw/zinc/26/95/84/366269584.db2.gz	VACOVYKYEIJNIQ-UHFFFAOYSA-N	-1	1	275.182	2.339	10	30		CEEEMM
CCN(Cc1ccc(F)cc1C#N)[C@H](C)CC(=O)[O-]	ZINC000071264080	176097352	/nfs/dbraw/zinc/09/73/52/176097352.db2.gz	QTAAWYWFRHPDEK-SNVBAGLBSA-N	-1	1	264.300	2.382	10	30		CEEEMM
N#Cc1ccc(CNCc2ccc(C(=O)[O-])o2)cc1	ZINC000071396019	176149674	/nfs/dbraw/zinc/14/96/74/176149674.db2.gz	DQVFCMCMRNGXFS-UHFFFAOYSA-N	-1	1	256.261	2.139	10	30		CEEEMM
NC(=O)[N-]S(=O)(=O)c1cccc2cccc(Cl)c21	ZINC000026481689	303219486	/nfs/dbraw/zinc/21/94/86/303219486.db2.gz	ZCTOOPVATUWBJV-UHFFFAOYSA-N	-1	1	284.724	2.055	10	30		CEEEMM
NC([O-])=NS(=O)(=O)c1cccc2cccc(Cl)c21	ZINC000026481689	303219488	/nfs/dbraw/zinc/21/94/88/303219488.db2.gz	ZCTOOPVATUWBJV-UHFFFAOYSA-N	-1	1	284.724	2.055	10	30		CEEEMM
N#Cc1ccc(Cl)cc1-n1ccc(=O)[n-]c1=S	ZINC000086115273	179233966	/nfs/dbraw/zinc/23/39/66/179233966.db2.gz	ZFNNLGPMSXRIKC-UHFFFAOYSA-N	-1	1	263.709	2.420	10	30		CEEEMM
COc1cc(C=NC(=O)CC#N)cc(Br)c1[O-]	ZINC000000260673	538833627	/nfs/dbraw/zinc/83/36/27/538833627.db2.gz	RJWOLLPIPDGOCZ-MKMNVTDBSA-N	-1	1	297.108	2.022	10	30		CEEEMM
C[C@@H](C(=O)[O-])N1C(=O)c2c(ccc(Cl)c2Cl)[C@H]1C#N	ZINC000071681857	176245416	/nfs/dbraw/zinc/24/54/16/176245416.db2.gz	YIESNXCMYYFOQA-YLWLKBPMSA-N	-1	1	299.113	2.487	10	30		CEEEMM
CC(C)CCC1=C([O-])C(O)C(=C(O)CC(C)C)C1=O	ZINC000584625511	344968377	/nfs/dbraw/zinc/96/83/77/344968377.db2.gz	ZXEZZJZDVNCBEB-IINYFYTJSA-N	-1	1	268.353	2.410	10	30		CEEEMM
N#Cc1cnc(C#N)c(Nc2cc([O-])ccc2Cl)n1	ZINC000090568387	180007568	/nfs/dbraw/zinc/00/75/68/180007568.db2.gz	ZIYVZOMXURQYQN-UHFFFAOYSA-N	-1	1	271.667	2.323	10	30		CEEEMM
CCOC(=O)Cc1c([O-])c(C#N)ccc1C(F)(F)F	ZINC000575392226	366271499	/nfs/dbraw/zinc/27/14/99/366271499.db2.gz	OQKDCARFMXLWND-UHFFFAOYSA-N	-1	1	273.210	2.388	10	30		CEEEMM
Cc1[nH][n-]c(=O)c1N=Nc1ccc(Cl)c(Cl)c1	ZINC000012575522	361392309	/nfs/dbraw/zinc/39/23/09/361392309.db2.gz	LUDCTQCUQCDZJU-UHFFFAOYSA-N	-1	1	271.107	2.267	10	30		CEEEMM
O=C([O-])[C@@H]1CCCCCN1CC#Cc1ccccc1	ZINC000080992734	177749519	/nfs/dbraw/zinc/74/95/19/177749519.db2.gz	VBXSFOBKSMTEHJ-HNNXBMFYSA-N	-1	1	257.333	2.367	10	30		CEEEMM
CCOC(=O)c1c(C#N)cc([O-])cc1OC(F)F	ZINC000575385657	395662860	/nfs/dbraw/zinc/66/28/60/395662860.db2.gz	BOVZMUUTRACNIM-UHFFFAOYSA-N	-1	1	257.192	2.042	10	30		CEEEMM
C[C@H](C#N)N(C)C(=O)c1ccc(Br)cc1[O-]	ZINC000045142958	175316175	/nfs/dbraw/zinc/31/61/75/175316175.db2.gz	HTJXCJAHVORWBX-SSDOTTSWSA-N	-1	1	283.125	2.139	10	30		CEEEMM
Cc1ccc(C#N)cc1[N-]S(=O)(=O)c1ccccc1N	ZINC000050428828	526008952	/nfs/dbraw/zinc/00/89/52/526008952.db2.gz	JIXHXUBEDQJUOJ-UHFFFAOYSA-N	-1	1	287.344	2.250	10	30		CEEEMM
N/C(=N/[O-])c1ccc(Sc2nccs2)c([N+](=O)[O-])c1	ZINC000050441736	526803129	/nfs/dbraw/zinc/80/31/29/526803129.db2.gz	VTIRORSTBGRPCO-UHFFFAOYSA-N	-1	1	296.333	2.297	10	30		CEEEMM
O=C([O-])[C@]1(C(F)(F)F)CCN(CC#Cc2ccccc2)C1	ZINC000111242636	186375215	/nfs/dbraw/zinc/37/52/15/186375215.db2.gz	YYTRIKWXTMZGSY-AWEZNQCLSA-N	-1	1	297.276	2.377	10	30		CEEEMM
N#CCc1c([O-])cc(F)cc1I	ZINC000575704807	366336238	/nfs/dbraw/zinc/33/62/38/366336238.db2.gz	ZYCPYJJCRDXUOQ-UHFFFAOYSA-N	-1	1	277.036	2.202	10	30		CEEEMM
C=CCSc1nnc(NN=Cc2ccc(C)o2)[n-]1	ZINC000020407310	171182813	/nfs/dbraw/zinc/18/28/13/171182813.db2.gz	AQBRDTAHNSIBCM-KPKJPENVSA-N	-1	1	263.326	2.430	10	30		CEEEMM
C/C(=N/[O-])c1ccc(F)cc1O[C@@H]1CCC[C@H]1O	ZINC000062748707	518454494	/nfs/dbraw/zinc/45/44/94/518454494.db2.gz	ZVBXTROZRQGQHF-WWISCJFESA-N	-1	1	253.273	2.316	10	30		CEEEMM
O=C1NC(=O)C(=C([O-])c2ccc(-c3ccccc3)cc2)C1=O	ZINC000584619724	344967056	/nfs/dbraw/zinc/96/70/56/344967056.db2.gz	NAYQYVXYHWJONK-UHFFFAOYSA-N	-1	1	293.278	2.005	10	30		CEEEMM
CNC(=O)N1CC/C(=N/[O-])c2cc(Br)ccc21	ZINC000034098461	283343025	/nfs/dbraw/zinc/34/30/25/283343025.db2.gz	XXGYFIOVPVNIOK-ZROIWOOFSA-N	-1	1	298.140	2.177	10	30		CEEEMM
O=C([O-])COc1ccc(C(=O)/C=C/c2ccccn2)c(O)c1	ZINC000008048262	170316249	/nfs/dbraw/zinc/31/62/49/170316249.db2.gz	GDZSFDUWSXSVDA-QPJJXVBHSA-N	-1	1	299.282	2.147	10	30		CEEEMM
CCOc1ccc(C=Nn2cn[n-]c2=S)cc1OC	ZINC000035418238	172190595	/nfs/dbraw/zinc/19/05/95/172190595.db2.gz	ZBBYAKRXVUSHKW-AUWJEWJLSA-N	-1	1	278.337	2.230	10	30		CEEEMM
N#Cc1cc(F)ccc1CN1CCC[C@H]1CC(=O)[O-]	ZINC000071263934	176097219	/nfs/dbraw/zinc/09/72/19/176097219.db2.gz	JOPSDTKRYSFVAU-ZDUSSCGKSA-N	-1	1	262.284	2.136	10	30		CEEEMM
Cc1c2c(ccc1Cl)C(C#N)N([C@@H](C)C(=O)[O-])C2=O	ZINC000071679710	176244235	/nfs/dbraw/zinc/24/42/35/176244235.db2.gz	VJKJJFVLDIGXJF-OIBJUYFYSA-N	-1	1	278.695	2.142	10	30		CEEEMM
N#CC[C@H](Sc1nc(N)cc(=O)[n-]1)c1ccccc1	ZINC000055022917	526481898	/nfs/dbraw/zinc/48/18/98/526481898.db2.gz	RJJRGQXWKVZRAJ-JTQLQIEISA-N	-1	1	272.333	2.099	10	30		CEEEMM
CCOC(=O)Cc1cc([O-])c(C#N)c(OC(F)(F)F)c1	ZINC000575391679	366269705	/nfs/dbraw/zinc/26/97/05/366269705.db2.gz	DOYUMWNSSAAEBQ-UHFFFAOYSA-N	-1	1	289.209	2.268	10	30		CEEEMM
C#Cc1cccc([N-]S(=O)(=O)c2ccc3c(c2)NCC3)c1	ZINC000071099834	176033132	/nfs/dbraw/zinc/03/31/32/176033132.db2.gz	KSJDZHCHNMJZJP-UHFFFAOYSA-N	-1	1	298.367	2.437	10	30		CEEEMM
C=CCN[C@H](C(=O)OC)c1ccc([O-])c(Cl)c1	ZINC000051961641	518959228	/nfs/dbraw/zinc/95/92/28/518959228.db2.gz	MCWXMOGWVDKPJP-NSHDSACASA-N	-1	1	255.701	2.035	10	30		CEEEMM
N#Cc1c(Cl)cccc1Sc1nc(N)cc(=O)[n-]1	ZINC000052909234	526520644	/nfs/dbraw/zinc/52/06/44/526520644.db2.gz	KLZSZCSFBNKRBA-UHFFFAOYSA-N	-1	1	278.724	2.028	10	30		CEEEMM
COc1ccc(C(CNC(=O)OC(C)(C)C)=N[O-])cc1	ZINC000382565318	375189622	/nfs/dbraw/zinc/18/96/22/375189622.db2.gz	CMIMEDYNRDOONE-UHFFFAOYSA-N	-1	1	280.324	2.398	10	30		CEEEMM
Cc1cc(=O)[n-]c(NN=Cc2cccc(Cl)c2)n1	ZINC000038201684	174136795	/nfs/dbraw/zinc/13/67/95/174136795.db2.gz	FSKXAQZLCJJTHC-AUWJEWJLSA-N	-1	1	262.700	2.178	10	30		CEEEMM
C=CCNc1ncnc([N-]c2ccc(C)cn2)c1[N+](=O)[O-]	ZINC000040598957	174349802	/nfs/dbraw/zinc/34/98/02/174349802.db2.gz	KWONVQIVPRYAGB-UHFFFAOYSA-N	-1	1	286.295	2.430	10	30		CEEEMM
N#Cc1c([O-])[nH]c2c(Br)cccc2c1=O	ZINC000521399223	268167937	/nfs/dbraw/zinc/16/79/37/268167937.db2.gz	WQEGRUWOZJRKBN-UHFFFAOYSA-N	-1	1	265.066	2.280	10	30		CEEEMM
N#Cc1cc([N+](=O)[O-])cnc1Oc1cccc([O-])c1	ZINC000050442701	526578537	/nfs/dbraw/zinc/57/85/37/526578537.db2.gz	GAIPPOIWNLOZOY-UHFFFAOYSA-N	-1	1	257.205	2.359	10	30		CEEEMM
COC1C(=O)c2c(O)cc(C)c3c2C(=C1O)C(=O)C=C3[O-]	ZINC000015219808	560229530	/nfs/dbraw/zinc/22/95/30/560229530.db2.gz	QAPJKCNKHLDDAK-UHFFFAOYSA-N	-1	1	288.255	2.334	10	30	in-vitro	CEEEMM
C=CC[C@@]1([C@H](C)CCC)C(=O)[N-]C(=O)N(O)C1=O	ZINC000065743020	362844761	/nfs/dbraw/zinc/84/47/61/362844761.db2.gz	TYYWAPULIILYTB-PRHODGIISA-N	-1	1	254.286	2.293	10	30	in-vitro	CEEEMM
C=CCN(CC(=O)[O-])Cc1ccc(Cl)cc1[N+](=O)[O-]	ZINC000092465672	180390982	/nfs/dbraw/zinc/39/09/82/180390982.db2.gz	YLZGSDLXALTITR-UHFFFAOYSA-N	-1	1	284.699	2.321	10	30		CEEEMM
C=CCN[C@H](C(=O)[O-])c1ccc(OC)c(OC)c1Cl	ZINC000110830615	186327642	/nfs/dbraw/zinc/32/76/42/186327642.db2.gz	OVXIHCUKAMVKIM-NSHDSACASA-N	-1	1	285.727	2.259	10	30		CEEEMM
CCOC(=O)c1cc([O-])c(C#N)cc1OC(F)(F)F	ZINC000575391468	366268362	/nfs/dbraw/zinc/26/83/62/366268362.db2.gz	ILUKZHRKORETCQ-UHFFFAOYSA-N	-1	1	275.182	2.339	10	30		CEEEMM
CCOC(=O)Cc1cc(OC(F)(F)F)cc(C#N)c1[O-]	ZINC000575391994	366269743	/nfs/dbraw/zinc/26/97/43/366269743.db2.gz	KBMHCUYHSNGQFH-UHFFFAOYSA-N	-1	1	289.209	2.268	10	30		CEEEMM
CCOC(=O)Cc1c([O-])cc(C#N)cc1OC(F)(F)F	ZINC000575392343	366271757	/nfs/dbraw/zinc/27/17/57/366271757.db2.gz	UKYLUYPQJTYVST-UHFFFAOYSA-N	-1	1	289.209	2.268	10	30		CEEEMM
N#Cc1cc(F)ccc1CN(CCC(=O)[O-])C1CC1	ZINC000071263846	176096625	/nfs/dbraw/zinc/09/66/25/176096625.db2.gz	CYVMEHOVOFTUCN-UHFFFAOYSA-N	-1	1	262.284	2.136	10	30		CEEEMM
N#C[C@H]1c2cccc(C(F)(F)F)c2C(=O)N1CCC(=O)[O-]	ZINC000071681121	176245602	/nfs/dbraw/zinc/24/56/02/176245602.db2.gz	CKMOAZZLMHYQDZ-VIFPVBQESA-N	-1	1	298.220	2.201	10	30		CEEEMM
NC(=O)[N-]S(=O)(=O)c1ccc(C2CCCCC2)cc1	ZINC000026481555	303219553	/nfs/dbraw/zinc/21/95/53/303219553.db2.gz	WQVHSCBWQMXLOS-UHFFFAOYSA-N	-1	1	282.365	2.296	10	30		CEEEMM
NC([O-])=NS(=O)(=O)c1ccc(C2CCCCC2)cc1	ZINC000026481555	303219555	/nfs/dbraw/zinc/21/95/55/303219555.db2.gz	WQVHSCBWQMXLOS-UHFFFAOYSA-N	-1	1	282.365	2.296	10	30		CEEEMM
C=C(CN1CCN(c2cccc(Cl)c2)CC1)C(=O)[O-]	ZINC000070381218	534426008	/nfs/dbraw/zinc/42/60/08/534426008.db2.gz	WRTHEOZVYWAYJG-UHFFFAOYSA-N	-1	1	280.755	2.103	10	30		CEEEMM
[O-]/N=C1\COc2cc(OCc3cccnc3)ccc21	ZINC000062805508	527589914	/nfs/dbraw/zinc/58/99/14/527589914.db2.gz	VXOGHBZDSDVCNP-DTQAZKPQSA-N	-1	1	256.261	2.231	10	30		CEEEMM
FC(F)C(F)(F)c1n[n-]c(=S)n1CC(F)(F)F	ZINC000725265538	539213192	/nfs/dbraw/zinc/21/31/92/539213192.db2.gz	OFPAIMNVYHRVNJ-UHFFFAOYSA-N	-1	1	283.172	2.486	10	30		CEEEMM
O=C1c2ccc([O-])cc2OC/C1=C\c1ccc(O)c(O)c1	ZINC000014690904	285015948	/nfs/dbraw/zinc/01/59/48/285015948.db2.gz	KVYZXXBTJHJISR-BJMVGYQFSA-N	-1	1	284.267	2.462	10	30		CEEEMM
CCOC(=O)c1cc(C#N)c([O-])c(OC(F)F)c1	ZINC000575386155	395663192	/nfs/dbraw/zinc/66/31/92/395663192.db2.gz	WTMGSNWPTPYEKI-UHFFFAOYSA-N	-1	1	257.192	2.042	10	30		CEEEMM
O=c1ccnc(SCc2cc(C#CCCO)cs2)[n-]1	ZINC000043699662	175097390	/nfs/dbraw/zinc/09/73/90/175097390.db2.gz	NRGVGFABNLHMKF-UHFFFAOYSA-N	-1	1	292.385	2.270	10	30		CEEEMM
C=CC[C@]1([C@H](C)CCC)C(=O)[N-]C(=O)N(O)C1=O	ZINC000065743022	362845407	/nfs/dbraw/zinc/84/54/07/362845407.db2.gz	TYYWAPULIILYTB-PELKAZGASA-N	-1	1	254.286	2.293	10	30	in-vitro	CEEEMM
CCOC(=O)Cc1cc(C(F)F)cc(C#N)c1[O-]	ZINC000575387325	395663259	/nfs/dbraw/zinc/66/32/59/395663259.db2.gz	BPADIYRDVMAHTL-UHFFFAOYSA-N	-1	1	255.220	2.307	10	30		CEEEMM
O=C(COc1cccc2c1CC/C2=N\[O-])N1CCCCC1	ZINC000062800315	526977949	/nfs/dbraw/zinc/97/79/49/526977949.db2.gz	IOFWENHCKXCXLJ-SAPNQHFASA-N	-1	1	288.347	2.202	10	30		CEEEMM
CCOC(=O)Cc1ccc([O-])c(C(F)F)c1C#N	ZINC000575387593	395663439	/nfs/dbraw/zinc/66/34/39/395663439.db2.gz	JPVMEWWVSMZJRE-UHFFFAOYSA-N	-1	1	255.220	2.307	10	30		CEEEMM
CCc1n[nH]c(=S)n1N=Cc1ccccc1C(=O)[O-]	ZINC000035455586	172206783	/nfs/dbraw/zinc/20/67/83/172206783.db2.gz	LDQCWJZWADFFCK-QPEQYQDCSA-N	-1	1	276.321	2.083	10	30		CEEEMM
N#Cc1ccc(-c2ccc(/C=C3\NC(=S)[N-]C3=O)o2)cc1	ZINC000105210587	186046020	/nfs/dbraw/zinc/04/60/20/186046020.db2.gz	KRWOOUMHAWZZGD-GHXNOFRVSA-N	-1	1	295.323	2.163	10	30		CEEEMM
CCOC(=O)Cc1cc(C#N)c(OC(F)(F)F)cc1[O-]	ZINC000575391736	366269794	/nfs/dbraw/zinc/26/97/94/366269794.db2.gz	HQYXFDUKNFHHSI-UHFFFAOYSA-N	-1	1	289.209	2.268	10	30		CEEEMM
Oc1ccc(Cl)cc1C=NNc1n[n-]c(=S)[nH]1	ZINC000006329368	170191936	/nfs/dbraw/zinc/19/19/36/170191936.db2.gz	AHOKUQJYNSFXJD-NYYWCZLTSA-N	-1	1	269.717	2.272	10	30		CEEEMM
CCOC(=O)c1cc(C#N)c(OC(F)(F)F)cc1[O-]	ZINC000575391495	366268075	/nfs/dbraw/zinc/26/80/75/366268075.db2.gz	KTBXIENOLPNETJ-UHFFFAOYSA-N	-1	1	275.182	2.339	10	30		CEEEMM
N#CCc1cc(F)cc(I)c1[O-]	ZINC000575704117	366336548	/nfs/dbraw/zinc/33/65/48/366336548.db2.gz	UVWRKNHCWVAOAM-UHFFFAOYSA-N	-1	1	277.036	2.202	10	30		CEEEMM
CC(C)(C)OC(=O)NCC(=N[O-])c1ccccc1	ZINC000382571931	375189064	/nfs/dbraw/zinc/18/90/64/375189064.db2.gz	OYCHXXYYNVNOEE-UHFFFAOYSA-N	-1	1	250.298	2.390	10	30		CEEEMM
Cc1nnc(Sc2cc(Cl)ccc2/C(N)=N/[O-])o1	ZINC000062789767	526390913	/nfs/dbraw/zinc/39/09/13/526390913.db2.gz	CZQMNWKOIRIHQW-UHFFFAOYSA-N	-1	1	284.728	2.277	10	30		CEEEMM
N#CCc1ccc(S(=O)(=O)[N-]c2cccc(O)c2)cc1	ZINC000092131206	180330059	/nfs/dbraw/zinc/33/00/59/180330059.db2.gz	MRILTDYFXUBLNA-UHFFFAOYSA-N	-1	1	288.328	2.259	10	30		CEEEMM
N#CCc1ccc(S(=O)(=O)[N-]c2cccc(N)c2)cc1	ZINC000092130549	180330153	/nfs/dbraw/zinc/33/01/53/180330153.db2.gz	XJAYKXANEQLRJV-UHFFFAOYSA-N	-1	1	287.344	2.136	10	30		CEEEMM
N#Cc1ccc(C(=O)N[C@H]2COc3ccccc32)cc1[O-]	ZINC000188394793	369349609	/nfs/dbraw/zinc/34/96/09/369349609.db2.gz	IXVFPJLUPVSYOO-ZDUSSCGKSA-N	-1	1	280.283	2.127	10	30		CEEEMM
C#CCN(CC(=O)[O-])[C@@H](c1cccs1)C(C)C	ZINC000092491707	180395438	/nfs/dbraw/zinc/39/54/38/180395438.db2.gz	ILBDSSCHHXKDOH-CYBMUJFWSA-N	-1	1	251.351	2.465	10	30		CEEEMM
N#Cc1ccc2c(c1[O-])C(=O)c1c(O)cccc1C2	ZINC000013606524	361433478	/nfs/dbraw/zinc/43/34/78/361433478.db2.gz	FTGWAUKCOUBGBU-UHFFFAOYSA-N	-1	1	251.241	2.105	10	30		CEEEMM
CS(=O)(=O)c1ccc(-c2ccc(C#N)c([O-])c2)cc1	ZINC000065341637	278118026	/nfs/dbraw/zinc/11/80/26/278118026.db2.gz	XGOVUCBIGSDTHX-UHFFFAOYSA-N	-1	1	273.313	2.334	10	30		CEEEMM
C=C(Br)CN1CCC[C@H](C(=O)[O-])[C@@H]1C	ZINC000306679838	344716316	/nfs/dbraw/zinc/71/63/16/344716316.db2.gz	IZSIEOFJRAPRPZ-IUCAKERBSA-N	-1	1	262.147	2.080	10	30		CEEEMM
C=CC[C@@]1([C@@H](C)CCC)C(=O)[N-]C(=O)N(O)C1=O	ZINC000065743021	362845420	/nfs/dbraw/zinc/84/54/20/362845420.db2.gz	TYYWAPULIILYTB-QPUJVOFHSA-N	-1	1	254.286	2.293	10	30	in-vitro	CEEEMM
CCOC(=O)Cc1c([O-])c(C#N)ccc1OC(F)(F)F	ZINC000575392308	366271601	/nfs/dbraw/zinc/27/16/01/366271601.db2.gz	RVAJBHMSBPPBBY-UHFFFAOYSA-N	-1	1	289.209	2.268	10	30		CEEEMM
CC(C)(CO)CC1=C([O-])C(=O)c2ccccc2C1=O	ZINC000014454967	361457889	/nfs/dbraw/zinc/45/78/89/361457889.db2.gz	KMDQKEHCVYLKOD-UHFFFAOYSA-N	-1	1	260.289	2.286	10	30		CEEEMM
CCCc1cc(=O)[n-]c(SCCCC[C@](C)(N)C#N)n1	ZINC000045364256	175362571	/nfs/dbraw/zinc/36/25/71/175362571.db2.gz	QMPJVWOYPWMBPZ-AWEZNQCLSA-N	-1	1	294.424	2.226	10	30		CEEEMM
Cc1c2c(ccc1Cl)C(C#N)N([C@H](C)C(=O)[O-])C2=O	ZINC000071679713	176244272	/nfs/dbraw/zinc/24/42/72/176244272.db2.gz	VJKJJFVLDIGXJF-XCBNKYQSSA-N	-1	1	278.695	2.142	10	30		CEEEMM
C[C@@H](C(=O)[O-])N1C(=O)c2c(ccc(Cl)c2Cl)[C@@H]1C#N	ZINC000071681860	176245709	/nfs/dbraw/zinc/24/57/09/176245709.db2.gz	YIESNXCMYYFOQA-XNCJUZBTSA-N	-1	1	299.113	2.487	10	30		CEEEMM
CC(C)(C)OC(=O)NCC(=N[O-])c1cccs1	ZINC000394611262	344842703	/nfs/dbraw/zinc/84/27/03/344842703.db2.gz	TUCDUUNKHNEUPU-UHFFFAOYSA-N	-1	1	256.327	2.451	10	30		CEEEMM
COc1cc(Br)c(C=N[O-])cc1OC	ZINC000252369925	371436218	/nfs/dbraw/zinc/43/62/18/371436218.db2.gz	DRNIQPYEMBUSDB-UHFFFAOYSA-N	-1	1	260.087	2.274	10	30		CEEEMM
N#CCSc1nnc(NN=Cc2ccccc2F)[n-]1	ZINC000254722468	371539135	/nfs/dbraw/zinc/53/91/35/371539135.db2.gz	ZMBZUOTXKIPRDC-UHFFFAOYSA-N	-1	1	276.300	2.005	10	30		CEEEMM
CCCN[C@H](C#N)CCSc1nc(CCC)cc(=O)[n-]1	ZINC000062454219	520062279	/nfs/dbraw/zinc/06/22/79/520062279.db2.gz	CIUZMMZWYSMZPH-LBPRGKRZSA-N	-1	1	294.424	2.096	10	30		CEEEMM
CCOC(=O)c1cc(OC(F)(F)F)c([O-])cc1C#N	ZINC000575391525	366268324	/nfs/dbraw/zinc/26/83/24/366268324.db2.gz	LOCCXDYGYONACY-UHFFFAOYSA-N	-1	1	275.182	2.339	10	30		CEEEMM
N#Cc1cc(S(=O)(=O)[N-]c2cccc(O)c2)ccc1F	ZINC000071239685	176094425	/nfs/dbraw/zinc/09/44/25/176094425.db2.gz	XVCXAXWYIUIVDK-UHFFFAOYSA-N	-1	1	292.291	2.204	10	30		CEEEMM
C[C@H](C(=O)[O-])N1C(=O)c2c(cccc2C(F)(F)F)[C@@H]1C#N	ZINC000071681119	176245233	/nfs/dbraw/zinc/24/52/33/176245233.db2.gz	BVYFHDQEYKTGJD-MUWHJKNJSA-N	-1	1	298.220	2.199	10	30		CEEEMM
COc1cccc(/N=C2\[N-]C(=O)c3ccccc3C2=O)c1	ZINC000014001466	278007155	/nfs/dbraw/zinc/00/71/55/278007155.db2.gz	FZZJCOBBBQNVAK-UHFFFAOYSA-N	-1	1	280.283	2.352	10	30		CEEEMM