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]1CCCC[C@@H]1C(Cl)=N[O-]	394839850	572003860	/nfs/dbraw/zinc/00/38/60/572003860.db2.gz	NSFNDFOAILWVRR-RQJHMYQMSA-N	-1	3	175.659	2.839	10	30		AFEEHM
CCc1ccc2c(c1)C(=N[O-])C[C@@H]2C	714540651	572734190	/nfs/dbraw/zinc/73/41/90/572734190.db2.gz	VJCSRTRBXFISRO-QMMMGPOBSA-N	-1	3	189.258	2.935	10	30		AFEEHM
CCCCc1ccc(O)c(/C=N/[O-])c1	308338075	573273215	/nfs/dbraw/zinc/27/32/15/573273215.db2.gz	UDIHLBRORZZCLI-XYOKQWHBSA-N	-1	3	193.246	2.543	10	30		AFEEHM
C/C(=N/[O-])c1cccc(Cl)c1	105626186	573276071	/nfs/dbraw/zinc/27/60/71/573276071.db2.gz	REDNYMGXSZQBOU-POHAHGRESA-N	-1	3	169.611	2.538	10	30		AFEEHM
Cc1cccc(-c2[nH]cc([O-])c2C#N)c1	259406794	573297686	/nfs/dbraw/zinc/29/76/86/573297686.db2.gz	KCJPVEZJEIDUJM-UHFFFAOYSA-N	-1	3	198.225	2.567	10	30		AFEEHM
CCC(C#N)=C([O-])c1ccc(Cl)o1	233972791	571942837	/nfs/dbraw/zinc/94/28/37/571942837.db2.gz	CUCSVJDEWMWSRS-ZCFIWIBFSA-N	-1	3	197.621	2.665	10	30		AFEEHM
CCC(C)(C)c1ccc([O-])c(C#N)c1	258050346	573507295	/nfs/dbraw/zinc/50/72/95/573507295.db2.gz	KNQPJKKGIGBXJG-UHFFFAOYSA-N	-1	3	189.258	2.951	10	30		AFEEHM
[O-]N=C1CCCc2c(Cl)cccc21	308115670	572760329	/nfs/dbraw/zinc/76/03/29/572760329.db2.gz	RREPTQJVOKICOT-UHFFFAOYSA-N	-1	3	195.649	2.855	10	30		AFEEHM
Cc1cc([O-])c(F)c([C@H](C)CC=O)c1	258061869	573563649	/nfs/dbraw/zinc/56/36/49/573563649.db2.gz	LMHYSERRWMEVKW-MRVPVSSYSA-N	-1	3	196.221	2.532	10	30		AFEEHM
Cc1ccc([O-])c2c(C#N)csc12	307098399	573585665	/nfs/dbraw/zinc/58/56/65/573585665.db2.gz	GUAKCSSUZMXSBP-UHFFFAOYSA-N	-1	3	189.239	2.787	10	30		AFEEHM
CC1=C(C)O[C@](C)(/C(C)=N/[O-])CC1	59383645	572970234	/nfs/dbraw/zinc/97/02/34/572970234.db2.gz	HCYCUDZSRQPRNW-SPQRFVMMSA-N	-1	3	183.251	2.700	10	30		AFEEHM
Cc1ccc([O-])c([C@@H](C)CC=O)c1F	257966967	573195970	/nfs/dbraw/zinc/19/59/70/573195970.db2.gz	CGGWEIIZBPUWDO-ZETCQYMHSA-N	-1	3	196.221	2.532	10	30		AFEEHM
Cc1ccc(-c2[nH]cc([O-])c2C#N)cc1	259382065	573222919	/nfs/dbraw/zinc/22/29/19/573222919.db2.gz	IIYYXTNZXLKCPA-UHFFFAOYSA-N	-1	3	198.225	2.567	10	30		AFEEHM
Cc1ccc(C(C)C)c(C#N)c1[O-]	257980849	573258462	/nfs/dbraw/zinc/25/84/62/573258462.db2.gz	JQHYLAYEKKVNKR-UHFFFAOYSA-N	-1	3	175.231	2.696	10	30		AFEEHM
Cc1cc2cc([O-])cc(C#N)c2s1	307066992	573312905	/nfs/dbraw/zinc/31/29/05/573312905.db2.gz	UYCPIHXGAOGYIT-UHFFFAOYSA-N	-1	3	189.239	2.787	10	30		AFEEHM
Cc1ccc2scc(C#N)c2c1[O-]	307086426	573356757	/nfs/dbraw/zinc/35/67/57/573356757.db2.gz	KJUNPOSNIJOROG-UHFFFAOYSA-N	-1	3	189.239	2.787	10	30		AFEEHM
CC(C)CC(C#N)=C([O-])c1ccoc1	43375117	573675624	/nfs/dbraw/zinc/67/56/24/573675624.db2.gz	MKRMMHCHUDJZIK-JTQLQIEISA-N	-1	3	191.230	2.648	10	30		AFEEHM
Cc1ccc(F)c([O-])c1[C@@H](C)CC=O	258101020	573705993	/nfs/dbraw/zinc/70/59/93/573705993.db2.gz	OUUXPTSENRETEK-QMMMGPOBSA-N	-1	3	196.221	2.532	10	30		AFEEHM
Cc1ccc(F)c([O-])c1[C@H](C)CC=O	258101016	573706187	/nfs/dbraw/zinc/70/61/87/573706187.db2.gz	OUUXPTSENRETEK-MRVPVSSYSA-N	-1	3	196.221	2.532	10	30		AFEEHM
CC(C)(C#N)c1ccc([O-])cc1Cl	238100323	573774169	/nfs/dbraw/zinc/77/41/69/573774169.db2.gz	VHKCWCUSXAAOOB-UHFFFAOYSA-N	-1	3	195.649	2.847	10	30		AFEEHM
Cc1cc(F)c([O-])c([C@H](C)CC=O)c1	258118647	573778465	/nfs/dbraw/zinc/77/84/65/573778465.db2.gz	QJLJBYMNXSGZPV-MRVPVSSYSA-N	-1	3	196.221	2.532	10	30		AFEEHM
Cc1cc(F)c([O-])c([C@@H](C)CC=O)c1	258118650	573781211	/nfs/dbraw/zinc/78/12/11/573781211.db2.gz	QJLJBYMNXSGZPV-QMMMGPOBSA-N	-1	3	196.221	2.532	10	30		AFEEHM
CC1(C)CC/C(=N/[O-])c2ccccc21	108590987	573799528	/nfs/dbraw/zinc/79/95/28/573799528.db2.gz	BGFOUGWGRFOSQN-QBFSEMIESA-N	-1	3	189.258	2.936	10	30		AFEEHM
N#Cc1c(F)sc2ccc([O-])cc12	306711741	573800362	/nfs/dbraw/zinc/80/03/62/573800362.db2.gz	XZPZJSVOOACHTN-UHFFFAOYSA-N	-1	3	193.202	2.618	10	30		AFEEHM
[O-]c1cccc2oc(CS)cc12	258140083	573812236	/nfs/dbraw/zinc/81/22/36/573812236.db2.gz	VTONFOIFUDSFTK-UHFFFAOYSA-N	-1	3	180.228	2.568	10	30		AFEEHM
CC(C)CCC1=C([O-])CCC1=O	238138033	573821208	/nfs/dbraw/zinc/82/12/08/573821208.db2.gz	PICJHHIJDAMEAV-UHFFFAOYSA-N	-1	3	168.236	2.598	10	30		AFEEHM
Cc1ccc([C@H](C)CC=O)c([O-])c1F	258165732	573864304	/nfs/dbraw/zinc/86/43/04/573864304.db2.gz	VKDJOIQRLARYKX-SSDOTTSWSA-N	-1	3	196.221	2.532	10	30		AFEEHM
Cc1ccc(C(C)(C)C#N)c([O-])c1F	238552363	573877454	/nfs/dbraw/zinc/87/74/54/573877454.db2.gz	PVARNJLXPJJEBB-UHFFFAOYSA-N	-1	3	193.221	2.641	10	30		AFEEHM
O=CC=C([O-])c1ccccc1Cl	110898808	573983539	/nfs/dbraw/zinc/98/35/39/573983539.db2.gz	JRKNSCLNADJESV-AATRIKPKSA-N	-1	3	182.606	2.594	10	30		AFEEHM
[O-]c1cccc(/C=N/c2cccnc2)c1	431851	674076615	/nfs/dbraw/zinc/07/66/15/674076615.db2.gz	TXNOIPHYYYTBKE-RIYZIHGNSA-N	-1	3	198.225	2.538	10	30		AFEEHM
N#CCCCc1c(F)ccc([O-])c1F	259961444	1169445712	/nfs/dbraw/zinc/44/57/12/1169445712.db2.gz	BBMXWGJECAXSMA-UHFFFAOYSA-N	-1	3	197.184	2.517	10	30		AFEEHM
N#CCCCc1cc(F)cc(F)c1[O-]	261222244	1169456619	/nfs/dbraw/zinc/45/66/19/1169456619.db2.gz	OAEGRBDJRJNUCM-UHFFFAOYSA-N	-1	3	197.184	2.517	10	30		AFEEHM
CCCCCCN([O-])C(=O)CC1CC1	1333207121	1170319255	/nfs/dbraw/zinc/31/92/55/1170319255.db2.gz	WLBHPZKTKXURKI-UHFFFAOYSA-N	-1	3	199.294	2.585	10	30		AFEEHM
CCC/C=C/C(=O)c1cccc([O-])c1	34568197	571673287	/nfs/dbraw/zinc/67/32/87/571673287.db2.gz	IFXONQSPOUFDBG-XBXARRHUSA-N	-1	3	190.242	2.931	10	30		AFEEHM
CCCCOc1ccc(/C=N\[O-])cc1	100179233	571712603	/nfs/dbraw/zinc/71/26/03/571712603.db2.gz	FGQNHITXRKKVHZ-XFXZXTDPSA-N	-1	3	193.246	2.674	10	30		AFEEHM
N#Cc1c(C2CC2)[nH]c2ccc([O-])cc12	214095951	571715172	/nfs/dbraw/zinc/71/51/72/571715172.db2.gz	GOBXSAVXSUSRFS-UHFFFAOYSA-N	-1	3	198.225	2.623	10	30		AFEEHM
CCC(C#N)=C([O-])c1ccoc1Cl	233836386	571734511	/nfs/dbraw/zinc/73/45/11/571734511.db2.gz	AVROOGRSZXQKFL-LURJTMIESA-N	-1	3	197.621	2.665	10	30		AFEEHM
CCC(C#N)=C([O-])c1ccc(Cl)o1	233835992	571735144	/nfs/dbraw/zinc/73/51/44/571735144.db2.gz	CUCSVJDEWMWSRS-LURJTMIESA-N	-1	3	197.621	2.665	10	30		AFEEHM
C#CC(C)(C)c1cc(Cl)ccc1[O-]	196065034	571738188	/nfs/dbraw/zinc/73/81/88/571738188.db2.gz	MCISMVIDAKUJKU-UHFFFAOYSA-N	-1	3	194.661	2.956	10	30		AFEEHM
CCCCOc1cccc(C=N[O-])c1	250119098	571773038	/nfs/dbraw/zinc/77/30/38/571773038.db2.gz	VBHPNUBEESROEO-UHFFFAOYSA-N	-1	3	193.246	2.674	10	30		AFEEHM
CCc1cc(Cl)cc(/C=N/C)c1[O-]	2002283	571790827	/nfs/dbraw/zinc/79/08/27/571790827.db2.gz	NSHQJZVHLDYCLF-WUXMJOGZSA-N	-1	3	197.665	2.657	10	30		AFEEHM
O=C1CCCCC1=C([O-])C(F)(F)F	2045668	571794452	/nfs/dbraw/zinc/79/44/52/571794452.db2.gz	XAMHBSVSKQLIHL-UHFFFAOYSA-N	-1	3	194.152	2.504	10	30		AFEEHM
O=C(C1=C([O-])CCCC1)C(F)(F)F	2045668	571794455	/nfs/dbraw/zinc/79/44/55/571794455.db2.gz	XAMHBSVSKQLIHL-UHFFFAOYSA-N	-1	3	194.152	2.504	10	30		AFEEHM
CC(C)(C)/N=C/c1ccccc1[O-]	5713470	571845526	/nfs/dbraw/zinc/84/55/26/571845526.db2.gz	BISGSYSKVKLMFB-XYOKQWHBSA-N	-1	3	177.247	2.610	10	30		AFEEHM
CCc1cc(Cl)cc(/C=N\C)c1[O-]	111365883	571859905	/nfs/dbraw/zinc/85/99/05/571859905.db2.gz	NSHQJZVHLDYCLF-SDQBBNPISA-N	-1	3	197.665	2.657	10	30		AFEEHM
N#CCc1ccc2sccc2c1[O-]	214562638	571860266	/nfs/dbraw/zinc/86/02/66/571860266.db2.gz	PMVALWANHSDCMR-UHFFFAOYSA-N	-1	3	189.239	2.673	10	30		AFEEHM
N#CCc1cc2cccc([O-])c2s1	214562558	571860639	/nfs/dbraw/zinc/86/06/39/571860639.db2.gz	AXQFQPDFBLTBEG-UHFFFAOYSA-N	-1	3	189.239	2.673	10	30		AFEEHM
Cc1ccc(C([O-])=C(F)C=O)cc1	39054882	571874293	/nfs/dbraw/zinc/87/42/93/571874293.db2.gz	CSEJZFWJZKVIQD-TWGQIWQCSA-N	-1	3	180.178	2.547	10	30		AFEEHM
[N-]=[N+]=Nc1ccc([O-])c2ncccc12	39168693	571905848	/nfs/dbraw/zinc/90/58/48/571905848.db2.gz	BUFASZBUAKSRRE-UHFFFAOYSA-N	-1	3	186.174	2.882	10	30		AFEEHM
[O-]N=C(Cl)CC1CCCC1	394565947	571906157	/nfs/dbraw/zinc/90/61/57/571906157.db2.gz	IRGINTWWHRGBSH-UHFFFAOYSA-N	-1	3	161.632	2.593	10	30		AFEEHM
CC1(C(Cl)=N[O-])CCCCC1	394669148	571908707	/nfs/dbraw/zinc/90/87/07/571908707.db2.gz	LGNZSESBGSUCNO-UHFFFAOYSA-N	-1	3	175.659	2.983	10	30		AFEEHM
C=CC[C@@H](O)c1cccc(Cl)c1[O-]	139377921	571915199	/nfs/dbraw/zinc/91/51/99/571915199.db2.gz	DJXXPRZUOLPJTC-SECBINFHSA-N	-1	3	198.649	2.655	10	30		AFEEHM
C=CC[C@H](O)c1cccc(Cl)c1[O-]	139377824	571919024	/nfs/dbraw/zinc/91/90/24/571919024.db2.gz	DJXXPRZUOLPJTC-VIFPVBQESA-N	-1	3	198.649	2.655	10	30		AFEEHM
CSc1cccc([C@@H](C)C#N)c1[O-]	687758075	571956342	/nfs/dbraw/zinc/95/63/42/571956342.db2.gz	QCZAFNUOQREMCT-ZETCQYMHSA-N	-1	3	193.271	2.741	10	30		AFEEHM
CSc1cccc([C@H](C)C#N)c1[O-]	687758074	571957269	/nfs/dbraw/zinc/95/72/69/571957269.db2.gz	QCZAFNUOQREMCT-SSDOTTSWSA-N	-1	3	193.271	2.741	10	30		AFEEHM
C[C@H]1CCCC[C@@H]1C(Cl)=N[O-]	394839840	572002096	/nfs/dbraw/zinc/00/20/96/572002096.db2.gz	NSFNDFOAILWVRR-BQBZGAKWSA-N	-1	3	175.659	2.839	10	30		AFEEHM
C[C@H]1CCCC[C@H]1C(Cl)=N[O-]	394839843	572003904	/nfs/dbraw/zinc/00/39/04/572003904.db2.gz	NSFNDFOAILWVRR-NKWVEPMBSA-N	-1	3	175.659	2.839	10	30		AFEEHM
C[C@@H]1CCCC[C@H]1C(Cl)=N[O-]	394839846	572004129	/nfs/dbraw/zinc/00/41/29/572004129.db2.gz	NSFNDFOAILWVRR-RNFRBKRXSA-N	-1	3	175.659	2.839	10	30		AFEEHM
CC(C)(C)Oc1ccc(/C=N/[O-])cc1	34201699	572065545	/nfs/dbraw/zinc/06/55/45/572065545.db2.gz	WXEPGFZXDXKPSV-XYOKQWHBSA-N	-1	3	193.246	2.672	10	30		AFEEHM
C=CCc1c([O-])ccc2[nH]ccc12	34407764	572079921	/nfs/dbraw/zinc/07/99/21/572079921.db2.gz	ITIDPSHTYWQBKE-UHFFFAOYSA-N	-1	3	173.215	2.602	10	30		AFEEHM
C=CCc1ccc(Cl)cc1[O-]	34469099	572084639	/nfs/dbraw/zinc/08/46/39/572084639.db2.gz	CWEMEMQGPCUERS-UHFFFAOYSA-N	-1	3	168.623	2.774	10	30		AFEEHM
C/N=C(\C)c1cc(Cl)c(C)cc1[O-]	34562804	572094263	/nfs/dbraw/zinc/09/42/63/572094263.db2.gz	FHNGSLAFZIRLPY-KPKJPENVSA-N	-1	3	197.665	2.793	10	30		AFEEHM
CCOc1ccc(C)cc1/C(C)=N/[O-]	35629137	572180500	/nfs/dbraw/zinc/18/05/00/572180500.db2.gz	QGOWFOWDKDACIG-FMIVXFBMSA-N	-1	3	193.246	2.592	10	30		AFEEHM
[O-]c1ccccc1/N=C/c1ccco1	36448363	572211116	/nfs/dbraw/zinc/21/11/16/572211116.db2.gz	FJNFQNXHWYLMMS-XYOKQWHBSA-N	-1	3	187.198	2.736	10	30		AFEEHM
CCc1ccc(/C(Cl)=N/[O-])s1	234129788	572235885	/nfs/dbraw/zinc/23/58/85/572235885.db2.gz	DFBHEVMQWALVKH-CLFYSBASSA-N	-1	3	189.667	2.685	10	30		AFEEHM
CCC/C=C\C(=O)c1cccc([O-])c1	223309318	572245126	/nfs/dbraw/zinc/24/51/26/572245126.db2.gz	IFXONQSPOUFDBG-YWEYNIOJSA-N	-1	3	190.242	2.931	10	30		AFEEHM
C/C(=N/[O-])[C@H](Cl)c1ccccc1	59987352	572332634	/nfs/dbraw/zinc/33/26/34/572332634.db2.gz	JIMRVZGQHAUYPJ-MKVDPYIPSA-N	-1	3	183.638	2.817	10	30		AFEEHM
CCCCCCCCc1cc(=O)[nH][n-]1	238205802	572334674	/nfs/dbraw/zinc/33/46/74/572334674.db2.gz	WXMRTCJDNCJBRD-UHFFFAOYSA-N	-1	3	196.294	2.613	10	30		AFEEHM
[O-]N=C(CC1CC1)c1ccccc1	307980480	572344597	/nfs/dbraw/zinc/34/45/97/572344597.db2.gz	AWEHICKDJYFMOK-UHFFFAOYSA-N	-1	3	175.231	2.665	10	30		AFEEHM
C=CCc1ccc(C#N)c(CC=C)c1[O-]	238717595	572406271	/nfs/dbraw/zinc/40/62/71/572406271.db2.gz	NRNLDAHUCXHPIX-UHFFFAOYSA-N	-1	3	199.253	2.721	10	30		AFEEHM
CCCCCCCc1ncncc1[O-]	238238430	572424331	/nfs/dbraw/zinc/42/43/31/572424331.db2.gz	ZHKFERQDQMDCQY-UHFFFAOYSA-N	-1	3	194.278	2.695	10	30		AFEEHM
CCC[C@H](C)/N=C/c1ccccc1[O-]	238245441	572454352	/nfs/dbraw/zinc/45/43/52/572454352.db2.gz	BHRVUDMAFXPMAK-YWEFTTLKSA-N	-1	3	191.274	3.000	10	30		AFEEHM
Cc1cc([O-])c(Cl)c(C)c1CC#N	214830713	572464971	/nfs/dbraw/zinc/46/49/71/572464971.db2.gz	LLKBWAPPVLKHNF-UHFFFAOYSA-N	-1	3	195.649	2.729	10	30		AFEEHM
Cc1cc(CC#N)c([O-])c(Cl)c1C	214831212	572465865	/nfs/dbraw/zinc/46/58/65/572465865.db2.gz	CHCZBMAIAVRVAU-UHFFFAOYSA-N	-1	3	195.649	2.729	10	30		AFEEHM
Cc1cc(Cl)c([O-])c(CC#N)c1C	214831143	572466138	/nfs/dbraw/zinc/46/61/38/572466138.db2.gz	AWBAPCNSBKBXHF-UHFFFAOYSA-N	-1	3	195.649	2.729	10	30		AFEEHM
C=C[C@@H](CC)/N=C/c1ccccc1[O-]	238289758	572529197	/nfs/dbraw/zinc/52/91/97/572529197.db2.gz	JXNIPDBTUIKDIG-GJSJWPQCSA-N	-1	3	189.258	2.776	10	30		AFEEHM
C=CCc1cc(N=O)ccc1[O-]	222328937	572630927	/nfs/dbraw/zinc/63/09/27/572630927.db2.gz	TUTINZAEZVXVKF-UHFFFAOYSA-N	-1	3	163.176	2.519	10	30		AFEEHM
N#Cc1ccccc1-c1ccccc1[O-]	115748789	572632143	/nfs/dbraw/zinc/63/21/43/572632143.db2.gz	DPISMVQPIXVMHY-UHFFFAOYSA-N	-1	3	195.221	2.931	10	30		AFEEHM
C[C@H]1Cc2ccc(Cl)cc2C1=N[O-]	714522181	572655120	/nfs/dbraw/zinc/65/51/20/572655120.db2.gz	OJQHYMZZJRVRAN-LURJTMIESA-N	-1	3	195.649	2.711	10	30		AFEEHM
C[C@@H]1Cc2ccc(Cl)cc2C1=N[O-]	714522276	572656063	/nfs/dbraw/zinc/65/60/63/572656063.db2.gz	OJQHYMZZJRVRAN-ZCFIWIBFSA-N	-1	3	195.649	2.711	10	30		AFEEHM
C/N=C(/C)c1ccc2ccccc2c1[O-]	116205896	572669423	/nfs/dbraw/zinc/66/94/23/572669423.db2.gz	VERMPIURIXEWKY-ZROIWOOFSA-N	-1	3	199.253	2.984	10	30		AFEEHM
C/N=C(\C)c1c([O-])ccc2ccccc12	116204843	572672609	/nfs/dbraw/zinc/67/26/09/572672609.db2.gz	KGFWOIJTWCPGSD-NTEUORMPSA-N	-1	3	199.253	2.984	10	30		AFEEHM
Cc1ccc([O-])c([C@@H](C)C#N)c1Cl	214832521	572694065	/nfs/dbraw/zinc/69/40/65/572694065.db2.gz	RNCAYKUITBGPID-ZETCQYMHSA-N	-1	3	195.649	2.981	10	30		AFEEHM
Cc1cc(Cl)c([O-])cc1[C@@H](C)C#N	214832068	572694190	/nfs/dbraw/zinc/69/41/90/572694190.db2.gz	KTWMTYFXIMSMPZ-ZETCQYMHSA-N	-1	3	195.649	2.981	10	30		AFEEHM
Cc1cc(CCC#N)cc(Cl)c1[O-]	214833001	572694251	/nfs/dbraw/zinc/69/42/51/572694251.db2.gz	IQEGLLINTPACGJ-UHFFFAOYSA-N	-1	3	195.649	2.810	10	30		AFEEHM
Cc1cc(Cl)c([O-])cc1[C@H](C)C#N	214832120	572694856	/nfs/dbraw/zinc/69/48/56/572694856.db2.gz	KTWMTYFXIMSMPZ-SSDOTTSWSA-N	-1	3	195.649	2.981	10	30		AFEEHM
Cc1cc([O-])cc([C@H](C)C#N)c1Cl	214832345	572695143	/nfs/dbraw/zinc/69/51/43/572695143.db2.gz	MVPCYAHTNDGPOV-SSDOTTSWSA-N	-1	3	195.649	2.981	10	30		AFEEHM
Cc1cc([O-])cc([C@@H](C)C#N)c1Cl	214832298	572695533	/nfs/dbraw/zinc/69/55/33/572695533.db2.gz	MVPCYAHTNDGPOV-ZETCQYMHSA-N	-1	3	195.649	2.981	10	30		AFEEHM
Cc1ccc([O-])c([C@H](C)C#N)c1Cl	214832571	572695603	/nfs/dbraw/zinc/69/56/03/572695603.db2.gz	RNCAYKUITBGPID-SSDOTTSWSA-N	-1	3	195.649	2.981	10	30		AFEEHM
Cc1cc([O-])c([C@@H](C)C#N)c(Cl)c1	214832413	572696020	/nfs/dbraw/zinc/69/60/20/572696020.db2.gz	UYWSQNSPXMTGSC-ZETCQYMHSA-N	-1	3	195.649	2.981	10	30		AFEEHM
Cc1c(Cl)ccc([O-])c1CCC#N	214833071	572696032	/nfs/dbraw/zinc/69/60/32/572696032.db2.gz	NHLBWNZQTNXSHB-UHFFFAOYSA-N	-1	3	195.649	2.810	10	30		AFEEHM
Cc1cc([O-])c([C@H](C)C#N)c(Cl)c1	214832459	572696151	/nfs/dbraw/zinc/69/61/51/572696151.db2.gz	UYWSQNSPXMTGSC-SSDOTTSWSA-N	-1	3	195.649	2.981	10	30		AFEEHM
Cc1cc(Cl)c([O-])cc1CCC#N	214833208	572696452	/nfs/dbraw/zinc/69/64/52/572696452.db2.gz	ASBPHASEVZUHAO-UHFFFAOYSA-N	-1	3	195.649	2.810	10	30		AFEEHM
Cc1cc(CC#N)c(C)c(Cl)c1[O-]	214834250	572697387	/nfs/dbraw/zinc/69/73/87/572697387.db2.gz	PQJYQMDAARYPRQ-UHFFFAOYSA-N	-1	3	195.649	2.729	10	30		AFEEHM
Cc1c(Cl)ccc([O-])c1[C@@H](C)C#N	214831833	572697404	/nfs/dbraw/zinc/69/74/04/572697404.db2.gz	UIJQIOOJFYZSBH-LURJTMIESA-N	-1	3	195.649	2.981	10	30		AFEEHM
Cc1c(Cl)ccc([O-])c1[C@H](C)C#N	214831880	572697576	/nfs/dbraw/zinc/69/75/76/572697576.db2.gz	UIJQIOOJFYZSBH-ZCFIWIBFSA-N	-1	3	195.649	2.981	10	30		AFEEHM
Cc1cc(CC#N)c(C)c([O-])c1Cl	214833983	572698523	/nfs/dbraw/zinc/69/85/23/572698523.db2.gz	TVMYAMQWIWYBGJ-UHFFFAOYSA-N	-1	3	195.649	2.729	10	30		AFEEHM
Cc1cc(CCC#N)cc([O-])c1Cl	214833278	572699016	/nfs/dbraw/zinc/69/90/16/572699016.db2.gz	DWEYSAKGIITBIU-UHFFFAOYSA-N	-1	3	195.649	2.810	10	30		AFEEHM
Cc1cc([C@@H](C)C#N)cc(Cl)c1[O-]	214831712	572699575	/nfs/dbraw/zinc/69/95/75/572699575.db2.gz	RZFXDUHTHOCABS-ZETCQYMHSA-N	-1	3	195.649	2.981	10	30		AFEEHM
[O-]N=C1c2ccccc2C=C[C@H]2C[C@H]12	254301864	572711469	/nfs/dbraw/zinc/71/14/69/572711469.db2.gz	JUSPGVQXHBEXFV-ONGXEEELSA-N	-1	3	185.226	2.528	10	30		AFEEHM
CC[C@@H](C)C(=N[O-])c1ccccc1	254294741	572712210	/nfs/dbraw/zinc/71/22/10/572712210.db2.gz	ZWXGJRIWYWRUFF-SECBINFHSA-N	-1	3	177.247	2.911	10	30		AFEEHM
[O-]N=C1c2ccccc2C=C[C@@H]2C[C@@H]12	254301863	572712289	/nfs/dbraw/zinc/71/22/89/572712289.db2.gz	JUSPGVQXHBEXFV-MWLCHTKSSA-N	-1	3	185.226	2.528	10	30		AFEEHM
CC[C@H](C)C(=N[O-])c1ccccc1	254294742	572712615	/nfs/dbraw/zinc/71/26/15/572712615.db2.gz	ZWXGJRIWYWRUFF-VIFPVBQESA-N	-1	3	177.247	2.911	10	30		AFEEHM
[O-]N=C1c2ccccc2C=C[C@@H]2C[C@H]12	254301862	572713381	/nfs/dbraw/zinc/71/33/81/572713381.db2.gz	JUSPGVQXHBEXFV-KOLCDFICSA-N	-1	3	185.226	2.528	10	30		AFEEHM
[O-]N=C1c2ccccc2C=C[C@H]2C[C@@H]12	254301861	572713826	/nfs/dbraw/zinc/71/38/26/572713826.db2.gz	JUSPGVQXHBEXFV-GXSJLCMTSA-N	-1	3	185.226	2.528	10	30		AFEEHM
[O-]c1ccc(N=Cc2ccco2)cc1	254294805	572713908	/nfs/dbraw/zinc/71/39/08/572713908.db2.gz	OQKBHMCXTJSDLH-UHFFFAOYSA-N	-1	3	187.198	2.736	10	30		AFEEHM
CCc1ccc2c(c1)C(=N[O-])C[C@H]2C	714540646	572733157	/nfs/dbraw/zinc/73/31/57/572733157.db2.gz	VJCSRTRBXFISRO-MRVPVSSYSA-N	-1	3	189.258	2.935	10	30		AFEEHM
Cc1[nH]c(-c2ccccc2)c(C#N)c1[O-]	238476336	572736549	/nfs/dbraw/zinc/73/65/49/572736549.db2.gz	BDBQSLNOUYKXGH-UHFFFAOYSA-N	-1	3	198.225	2.567	10	30		AFEEHM
CC(C)(C)C(=N[O-])c1ccccc1	254826711	572743783	/nfs/dbraw/zinc/74/37/83/572743783.db2.gz	JYIYPKOJFKMEKS-UHFFFAOYSA-N	-1	3	177.247	2.911	10	30		AFEEHM
CCCC(=N[O-])c1cc(C)ccc1O	254839124	572744869	/nfs/dbraw/zinc/74/48/69/572744869.db2.gz	BIOLBRYOYWETIV-UHFFFAOYSA-N	-1	3	193.246	2.679	10	30		AFEEHM
[O-]c1ccc(N=Cc2cccnc2)cc1	254790199	572746573	/nfs/dbraw/zinc/74/65/73/572746573.db2.gz	AJLFEWZCUAQSFP-UHFFFAOYSA-N	-1	3	198.225	2.538	10	30		AFEEHM
CC(C)C(C(Cl)=N[O-])C(C)C	307937608	572799979	/nfs/dbraw/zinc/79/99/79/572799979.db2.gz	ZGBUWYDDUDMICG-UHFFFAOYSA-N	-1	3	177.675	2.941	10	30		AFEEHM
CCCCC(=N[O-])[C@H](O)CCCC	308150974	572843988	/nfs/dbraw/zinc/84/39/88/572843988.db2.gz	HWYYCGGTTDJDSX-SNVBAGLBSA-N	-1	3	187.283	2.558	10	30		AFEEHM
CC/C(=N/[O-])c1cccc(Cl)c1	57324247	572901947	/nfs/dbraw/zinc/90/19/47/572901947.db2.gz	KXFNMSPCPATVRL-LUAWRHEFSA-N	-1	3	183.638	2.928	10	30		AFEEHM
CCCOc1ccccc1C(C)=N[O-]	308173923	572902966	/nfs/dbraw/zinc/90/29/66/572902966.db2.gz	ZDJBKXCRNOEWCW-UHFFFAOYSA-N	-1	3	193.246	2.674	10	30		AFEEHM
C/C(=N/[O-])c1ccc(Cl)s1	57324243	572903345	/nfs/dbraw/zinc/90/33/45/572903345.db2.gz	SAKFSNNHUKWFBY-YWEYNIOJSA-N	-1	3	175.640	2.600	10	30		AFEEHM
Cc1ccc(C(C)C)c([O-])c1C#N	75847308	572905673	/nfs/dbraw/zinc/90/56/73/572905673.db2.gz	GXYJAPRDWQQWOJ-UHFFFAOYSA-N	-1	3	175.231	2.696	10	30		AFEEHM
CCCC(C#N)=C([O-])c1ccoc1C	86314348	572912118	/nfs/dbraw/zinc/91/21/18/572912118.db2.gz	KSVCUWHWTPIDTH-SECBINFHSA-N	-1	3	191.230	2.711	10	30		AFEEHM
CCCC(C#N)=C([O-])c1ccoc1C	86314347	572912251	/nfs/dbraw/zinc/91/22/51/572912251.db2.gz	KSVCUWHWTPIDTH-VIFPVBQESA-N	-1	3	191.230	2.711	10	30		AFEEHM
CCCC(C#N)=C([O-])c1occc1C	86314244	572912565	/nfs/dbraw/zinc/91/25/65/572912565.db2.gz	LBOKNSSKHVGCRF-SECBINFHSA-N	-1	3	191.230	2.711	10	30		AFEEHM
CCCC(C#N)=C([O-])c1ccc(C)o1	86314382	572912615	/nfs/dbraw/zinc/91/26/15/572912615.db2.gz	OLTJQJQRAYIZLX-SECBINFHSA-N	-1	3	191.230	2.711	10	30		AFEEHM
CCCC(C#N)=C([O-])c1ccc(C)o1	86314381	572912632	/nfs/dbraw/zinc/91/26/32/572912632.db2.gz	OLTJQJQRAYIZLX-VIFPVBQESA-N	-1	3	191.230	2.711	10	30		AFEEHM
CCCC(C#N)=C([O-])c1occc1C	86314243	572913951	/nfs/dbraw/zinc/91/39/51/572913951.db2.gz	LBOKNSSKHVGCRF-VIFPVBQESA-N	-1	3	191.230	2.711	10	30		AFEEHM
CCCC(C#N)=C([O-])c1cccs1	86314370	572913004	/nfs/dbraw/zinc/91/30/04/572913004.db2.gz	KLMGBMDLPZHYAD-MRVPVSSYSA-N	-1	3	193.271	2.871	10	30		AFEEHM
CCCC(C#N)=C([O-])c1cccs1	86314369	572915060	/nfs/dbraw/zinc/91/50/60/572915060.db2.gz	KLMGBMDLPZHYAD-QMMMGPOBSA-N	-1	3	193.271	2.871	10	30		AFEEHM
C/C(=N/[O-])c1ccc(F)c(Cl)c1	57809300	572930882	/nfs/dbraw/zinc/93/08/82/572930882.db2.gz	VQWDTHFWUJEILW-WZUFQYTHSA-N	-1	3	187.601	2.677	10	30		AFEEHM
CC1=C(C)O[C@@](C)(/C(C)=N/[O-])CC1	59383644	572969959	/nfs/dbraw/zinc/96/99/59/572969959.db2.gz	HCYCUDZSRQPRNW-OYVNLZQHSA-N	-1	3	183.251	2.700	10	30		AFEEHM
Cc1cc(C#N)cc(C(C)(C)C)c1[O-]	258207392	572992993	/nfs/dbraw/zinc/99/29/93/572992993.db2.gz	YYMNUMRYSMZQGZ-UHFFFAOYSA-N	-1	3	189.258	2.870	10	30		AFEEHM
Cc1cc([C@H](C)CC=O)cc([O-])c1F	258207423	572995042	/nfs/dbraw/zinc/99/50/42/572995042.db2.gz	YZEDKORUNRJBJM-SSDOTTSWSA-N	-1	3	196.221	2.532	10	30		AFEEHM
Cc1cc([C@@H](C)CC=O)cc([O-])c1F	258207425	572995140	/nfs/dbraw/zinc/99/51/40/572995140.db2.gz	YZEDKORUNRJBJM-ZETCQYMHSA-N	-1	3	196.221	2.532	10	30		AFEEHM
Cc1c(C)c(Cl)c(C)c(C#N)c1[O-]	259320438	573060603	/nfs/dbraw/zinc/06/06/03/573060603.db2.gz	FYAHITQDRJDGJW-UHFFFAOYSA-N	-1	3	195.649	2.843	10	30		AFEEHM
N#CCCc1ccc(Cl)cc1[O-]	114155895	573060708	/nfs/dbraw/zinc/06/07/08/573060708.db2.gz	HQJYCTZLXOYDSL-UHFFFAOYSA-N	-1	3	181.622	2.502	10	30		AFEEHM
CCOc1cc(C)ccc1/C(C)=N/[O-]	82502315	573082146	/nfs/dbraw/zinc/08/21/46/573082146.db2.gz	ORJHEPSAQWMHCU-FMIVXFBMSA-N	-1	3	193.246	2.592	10	30		AFEEHM
CC(C)=Nc1ccc([O-])cc1F	141886344	573085360	/nfs/dbraw/zinc/08/53/60/573085360.db2.gz	AUXUPNCMMCATMM-UHFFFAOYSA-N	-1	3	167.183	2.644	10	30		AFEEHM
Cc1ccc(C([O-])=CC=O)c(Cl)c1	114700110	573113194	/nfs/dbraw/zinc/11/31/94/573113194.db2.gz	VLIZFNVEFXECBF-SNAWJCMRSA-N	-1	3	196.633	2.903	10	30		AFEEHM
[O-]c1cccc2occ(CS)c12	258538601	573146506	/nfs/dbraw/zinc/14/65/06/573146506.db2.gz	HJDQDNULBDMNJO-UHFFFAOYSA-N	-1	3	180.228	2.568	10	30		AFEEHM
CCSc1cccc(CC#N)c1[O-]	238303664	573167872	/nfs/dbraw/zinc/16/78/72/573167872.db2.gz	JNBDPGGYLONDEL-UHFFFAOYSA-N	-1	3	193.271	2.570	10	30		AFEEHM
Cc1ccc(C(C)(C)C)c([O-])c1C#N	257958206	573169941	/nfs/dbraw/zinc/16/99/41/573169941.db2.gz	BPDCVRXKWGKFKO-UHFFFAOYSA-N	-1	3	189.258	2.870	10	30		AFEEHM
C[C@@H]1CCc2c(F)cccc2C1=N[O-]	308299421	573188420	/nfs/dbraw/zinc/18/84/20/573188420.db2.gz	KKTRSSNFVYIQMK-SSDOTTSWSA-N	-1	3	193.221	2.586	10	30		AFEEHM
Cc1ccc([O-])c([C@H](C)CC=O)c1F	257966965	573198137	/nfs/dbraw/zinc/19/81/37/573198137.db2.gz	CGGWEIIZBPUWDO-SSDOTTSWSA-N	-1	3	196.221	2.532	10	30		AFEEHM
C/C(=N\C(C)C)c1ccccc1[O-]	116207959	573248549	/nfs/dbraw/zinc/24/85/49/573248549.db2.gz	PQMOAUFCOKAZLJ-FMIVXFBMSA-N	-1	3	177.247	2.610	10	30		AFEEHM
C[C@H](CC=O)c1ccc([O-])cc1Cl	258260216	573254432	/nfs/dbraw/zinc/25/44/32/573254432.db2.gz	YIWJNDMUADEDMF-SSDOTTSWSA-N	-1	3	198.649	2.738	10	30		AFEEHM
C[C@@H](CC=O)c1ccc([O-])cc1Cl	258260217	573256598	/nfs/dbraw/zinc/25/65/98/573256598.db2.gz	YIWJNDMUADEDMF-ZETCQYMHSA-N	-1	3	198.649	2.738	10	30		AFEEHM
C=CCC/C(=N\C)c1ccccc1[O-]	308332318	573261998	/nfs/dbraw/zinc/26/19/98/573261998.db2.gz	FREHRRMLSXKNEM-ACCUITESSA-N	-1	3	189.258	2.777	10	30		AFEEHM
CCC/C(=N\[O-])c1ccccc1	105559374	573268747	/nfs/dbraw/zinc/26/87/47/573268747.db2.gz	JDFNNPHDXMUFHJ-ZHACJKMWSA-N	-1	3	163.220	2.665	10	30		AFEEHM
C=CCc1c([O-])ccc2oc(C)nc12	142473146	573272616	/nfs/dbraw/zinc/27/26/16/573272616.db2.gz	HYGFDVJHMGOTAY-UHFFFAOYSA-N	-1	3	189.214	2.570	10	30		AFEEHM
C[C@@H](CC=O)c1cc(Cl)ccc1[O-]	257990275	573280308	/nfs/dbraw/zinc/28/03/08/573280308.db2.gz	BFYKXMNCSWYWJF-ZETCQYMHSA-N	-1	3	198.649	2.738	10	30		AFEEHM
C=CCc1cc(OC)cc(Cl)c1[O-]	238416251	573487680	/nfs/dbraw/zinc/48/76/80/573487680.db2.gz	BXDAOZYTQNWWGS-UHFFFAOYSA-N	-1	3	198.649	2.783	10	30		AFEEHM
C=CCc1cc([O-])c(Cl)cc1OC	238416510	573488372	/nfs/dbraw/zinc/48/83/72/573488372.db2.gz	ADNCBCJDJJDJOB-UHFFFAOYSA-N	-1	3	198.649	2.783	10	30		AFEEHM
CCC/C=C/CC(=N[O-])[C@@H](O)CCC	308616342	573538469	/nfs/dbraw/zinc/53/84/69/573538469.db2.gz	ANRBUZFNKDJONX-IZWJCWFKSA-N	-1	3	199.294	2.724	10	30		AFEEHM
CCC/C=C\CC(=N[O-])[C@@H](O)CCC	308616344	573541448	/nfs/dbraw/zinc/54/14/48/573541448.db2.gz	ANRBUZFNKDJONX-PAMOCXQSSA-N	-1	3	199.294	2.724	10	30		AFEEHM
Cc1cc([O-])c(F)c([C@@H](C)CC=O)c1	258061872	573561623	/nfs/dbraw/zinc/56/16/23/573561623.db2.gz	LMHYSERRWMEVKW-QMMMGPOBSA-N	-1	3	196.221	2.532	10	30		AFEEHM
CC[C@H](C)c1cccc(/C=N/[O-])c1O	145248063	573564683	/nfs/dbraw/zinc/56/46/83/573564683.db2.gz	UPYJLUZZMCGPJW-OTIXFSKASA-N	-1	3	193.246	2.714	10	30		AFEEHM
CCCCCCCc1n[nH]c(=S)[n-]1	95864086	573572700	/nfs/dbraw/zinc/57/27/00/573572700.db2.gz	XTWRQARBVPMUPP-UHFFFAOYSA-N	-1	3	199.323	2.980	10	30		AFEEHM
[O-]/N=C(\Cl)C1CCCCCC1	236387106	573596237	/nfs/dbraw/zinc/59/62/37/573596237.db2.gz	GDRHDPIVFOXHPZ-NTMALXAHSA-N	-1	3	175.659	2.983	10	30		AFEEHM
Cc1cc(Cl)c(C#N)c(C)c1[O-]	258078452	573673308	/nfs/dbraw/zinc/67/33/08/573673308.db2.gz	VIQXIQGNYIXXNV-UHFFFAOYSA-N	-1	3	181.622	2.534	10	30		AFEEHM
CC(C)CC(C#N)=C([O-])c1ccoc1	43375119	573674836	/nfs/dbraw/zinc/67/48/36/573674836.db2.gz	MKRMMHCHUDJZIK-SNVBAGLBSA-N	-1	3	191.230	2.648	10	30		AFEEHM
CC[C@@H](CC#N)c1ccc([O-])c(F)c1	259557250	573683057	/nfs/dbraw/zinc/68/30/57/573683057.db2.gz	ABFFGWMJPNNWKR-QMMMGPOBSA-N	-1	3	193.221	2.939	10	30		AFEEHM
CC[C@H](CC#N)c1ccc([O-])c(F)c1	259557245	573689617	/nfs/dbraw/zinc/68/96/17/573689617.db2.gz	ABFFGWMJPNNWKR-MRVPVSSYSA-N	-1	3	193.221	2.939	10	30		AFEEHM
[O-]c1cccc(/N=C/c2ccccn2)c1	308690996	573708919	/nfs/dbraw/zinc/70/89/19/573708919.db2.gz	GLHGFCFSPVVUJC-NTEUORMPSA-N	-1	3	198.225	2.538	10	30		AFEEHM
C=C(C)C(=C)CC1=C([O-])CCC1=O	238058032	573727231	/nfs/dbraw/zinc/72/72/31/573727231.db2.gz	HRROCMFUPQIEQY-UHFFFAOYSA-N	-1	3	178.231	2.684	10	30		AFEEHM
[O-]c1cccc(/C=N/c2ccccn2)c1	308693693	573738058	/nfs/dbraw/zinc/73/80/58/573738058.db2.gz	BQVDAKOGHPJWOX-NTEUORMPSA-N	-1	3	198.225	2.538	10	30		AFEEHM
C=CCc1c([O-])ccc2nc(C)oc12	238502250	573739854	/nfs/dbraw/zinc/73/98/54/573739854.db2.gz	PCUSTXIUXVALGZ-UHFFFAOYSA-N	-1	3	189.214	2.570	10	30		AFEEHM
Cc1ccc(F)c([C@@H](C)CC=O)c1[O-]	258121178	573757981	/nfs/dbraw/zinc/75/79/81/573757981.db2.gz	QPLSBWCSRPUFOL-ZETCQYMHSA-N	-1	3	196.221	2.532	10	30		AFEEHM
Cc1ccc2nc(N=[N+]=[N-])[n-]c2c1	238509798	573768838	/nfs/dbraw/zinc/76/88/38/573768838.db2.gz	LEEBWYVDOJAHQB-UHFFFAOYSA-N	-1	3	173.179	2.813	10	30		AFEEHM
Cc1ccc2[n-]c(N=[N+]=[N-])nc2c1	238509798	573768840	/nfs/dbraw/zinc/76/88/40/573768840.db2.gz	LEEBWYVDOJAHQB-UHFFFAOYSA-N	-1	3	173.179	2.813	10	30		AFEEHM
CCC/C(=N/[O-])c1cc(C)ccc1O	100162582	573775915	/nfs/dbraw/zinc/77/59/15/573775915.db2.gz	BIOLBRYOYWETIV-BENRWUELSA-N	-1	3	193.246	2.679	10	30		AFEEHM
Cc1ccc(C(C)C)c(O)c1/C=N/[O-]	108474965	573790845	/nfs/dbraw/zinc/79/08/45/573790845.db2.gz	SUOMUEMSLLGERD-WUXMJOGZSA-N	-1	3	193.246	2.632	10	30		AFEEHM
Cc1cc([C@H](C)CC=O)c(F)cc1[O-]	258140993	573816260	/nfs/dbraw/zinc/81/62/60/573816260.db2.gz	SOGIJGHXBGKMIN-SSDOTTSWSA-N	-1	3	196.221	2.532	10	30		AFEEHM
CC(C)=CC(=O)c1ccc([O-])c(C)c1	238137724	573818242	/nfs/dbraw/zinc/81/82/42/573818242.db2.gz	GZPBXHNCKLOYQO-UHFFFAOYSA-N	-1	3	190.242	2.850	10	30		AFEEHM
Cc1sc2cccc([O-])c2c1C#N	306936605	573821862	/nfs/dbraw/zinc/82/18/62/573821862.db2.gz	FHIFOASZRKDSKO-UHFFFAOYSA-N	-1	3	189.239	2.787	10	30		AFEEHM
Cc1c(F)ccc(C(C)(C)C#N)c1[O-]	238532610	573832842	/nfs/dbraw/zinc/83/28/42/573832842.db2.gz	CQQDNPDSGZXJIF-UHFFFAOYSA-N	-1	3	193.221	2.641	10	30		AFEEHM
CC(C)(C)Cc1ccc([O-])c(C#N)c1	258152950	573836727	/nfs/dbraw/zinc/83/67/27/573836727.db2.gz	UGVILPVUOSRGRX-UHFFFAOYSA-N	-1	3	189.258	2.852	10	30		AFEEHM
Cc1ccc([C@@H](C)CC=O)c([O-])c1F	258165736	573863695	/nfs/dbraw/zinc/86/36/95/573863695.db2.gz	VKDJOIQRLARYKX-ZETCQYMHSA-N	-1	3	196.221	2.532	10	30		AFEEHM
C[C@@H](CC=O)c1cc([O-])ccc1Cl	258198398	574002197	/nfs/dbraw/zinc/00/21/97/574002197.db2.gz	SGLYVDMCCYLDLA-ZETCQYMHSA-N	-1	3	198.649	2.738	10	30		AFEEHM
C[C@H](CC=O)c1cc([O-])ccc1Cl	258198395	574002282	/nfs/dbraw/zinc/00/22/82/574002282.db2.gz	SGLYVDMCCYLDLA-SSDOTTSWSA-N	-1	3	198.649	2.738	10	30		AFEEHM
C[C@@H](F)CC/N=C/c1ccccc1[O-]	840705496	582534558	/nfs/dbraw/zinc/53/45/58/582534558.db2.gz	GHCDKCARKFZNEB-TVNQGELYSA-N	-1	3	195.237	2.559	10	30		AFEEHM
C[C@H](F)CC/N=C/c1ccccc1[O-]	840705481	582535146	/nfs/dbraw/zinc/53/51/46/582535146.db2.gz	GHCDKCARKFZNEB-ITTMYVLYSA-N	-1	3	195.237	2.559	10	30		AFEEHM
CCCCCCN([O-])C(=O)CCC	904205889	582632641	/nfs/dbraw/zinc/63/26/41/582632641.db2.gz	WUORHLVURLVQDH-UHFFFAOYSA-N	-1	3	187.283	2.585	10	30		AFEEHM
CCCCCCN([O-])C(=O)C1(C)CC1	904204507	582632677	/nfs/dbraw/zinc/63/26/77/582632677.db2.gz	NCBPRDBDEKCYLM-UHFFFAOYSA-N	-1	3	199.294	2.585	10	30		AFEEHM
CCCCCCN([O-])C(=O)C1CCC1	904205857	582632856	/nfs/dbraw/zinc/63/28/56/582632856.db2.gz	VTDKIMKAPDHBBO-UHFFFAOYSA-N	-1	3	199.294	2.585	10	30		AFEEHM
C=CCCC(=O)N([O-])CCCCCC	904206031	582633290	/nfs/dbraw/zinc/63/32/90/582633290.db2.gz	YZVIWEIVSHXOLX-UHFFFAOYSA-N	-1	3	199.294	2.751	10	30		AFEEHM
CCCCN([O-])C(=O)CC(C)=C(C)C	904214846	582633961	/nfs/dbraw/zinc/63/39/61/582633961.db2.gz	PGOFHRJBSZBZGX-UHFFFAOYSA-N	-1	3	199.294	2.751	10	30		AFEEHM
C=CCCC/N=C/c1ccccc1[O-]	790597865	582910063	/nfs/dbraw/zinc/91/00/63/582910063.db2.gz	GZMMEIHSRRLUQK-JLHYYAGUSA-N	-1	3	189.258	2.777	10	30		AFEEHM
C[C@@H]1CC[C@H]1/N=C/c1ccccc1[O-]	794675572	582920253	/nfs/dbraw/zinc/92/02/53/582920253.db2.gz	DNPGBCULHCKXIO-QMJOALNRSA-N	-1	3	189.258	2.610	10	30		AFEEHM
C[C@@H]1CC[C@@H]1/N=C\c1ccccc1[O-]	794675571	582920767	/nfs/dbraw/zinc/92/07/67/582920767.db2.gz	DNPGBCULHCKXIO-LXLDMJRISA-N	-1	3	189.258	2.610	10	30		AFEEHM
C[C@@H]1CC[C@H]1/N=C\c1ccccc1[O-]	794675570	582920993	/nfs/dbraw/zinc/92/09/93/582920993.db2.gz	DNPGBCULHCKXIO-ANYQKZHNSA-N	-1	3	189.258	2.610	10	30		AFEEHM
C[C@@H]1CC[C@@H]1/N=C/c1ccccc1[O-]	794675573	582921177	/nfs/dbraw/zinc/92/11/77/582921177.db2.gz	DNPGBCULHCKXIO-QMNRKCHLSA-N	-1	3	189.258	2.610	10	30		AFEEHM
[O-]c1ccccc1/C=N\CCCCF	812445121	582970028	/nfs/dbraw/zinc/97/00/28/582970028.db2.gz	RIDRWAIRDFZFPC-LCYFTJDESA-N	-1	3	195.237	2.561	10	30		AFEEHM
[O-]c1ccccc1/C=N/CCCCF	812445123	582970366	/nfs/dbraw/zinc/97/03/66/582970366.db2.gz	RIDRWAIRDFZFPC-UKTHLTGXSA-N	-1	3	195.237	2.561	10	30		AFEEHM
CC(C)(F)C/N=C\c1ccccc1[O-]	864347270	583316088	/nfs/dbraw/zinc/31/60/88/583316088.db2.gz	NOUARZNVNJXRQH-QPEQYQDCSA-N	-1	3	195.237	2.559	10	30		AFEEHM
CC(C)(F)C/N=C/c1ccccc1[O-]	864347269	583316098	/nfs/dbraw/zinc/31/60/98/583316098.db2.gz	NOUARZNVNJXRQH-NTUHNPAUSA-N	-1	3	195.237	2.559	10	30		AFEEHM
CC([O-])=C1Sc2ccccc2C1=O	105338061	583513360	/nfs/dbraw/zinc/51/33/60/583513360.db2.gz	REPSGRJZLXGWHO-UXBLZVDNSA-N	-1	3	192.239	2.765	10	30		AFEEHM
C/C(=N/[O-])c1ccccc1Cl	100067329	166053095	/nfs/dbraw/zinc/05/30/95/166053095.db2.gz	MBKGQYQOTXYSRQ-POHAHGRESA-N	-1	3	169.611	2.538	10	30		AFEEHM
C/C(=N/[O-])c1cc2ccccc2o1	100067385	166053528	/nfs/dbraw/zinc/05/35/28/166053528.db2.gz	ODADWVAESHXVQX-XFFZJAGNSA-N	-1	3	175.187	2.631	10	30		AFEEHM
C/C(=N\[O-])c1cccc(OC(C)C)c1	19519174	166053661	/nfs/dbraw/zinc/05/36/61/166053661.db2.gz	DOYDNWOCJZNJQH-FMIVXFBMSA-N	-1	3	193.246	2.672	10	30		AFEEHM
C/C(=N/[O-])c1oc2ccccc2c1C	100059101	166054061	/nfs/dbraw/zinc/05/40/61/166054061.db2.gz	LYXPVBXCEATBBO-WQLSENKSSA-N	-1	3	189.214	2.939	10	30		AFEEHM
C/C(=N\[O-])c1ccccc1OC(C)C	19503046	166054629	/nfs/dbraw/zinc/05/46/29/166054629.db2.gz	PBBRJMJBJCWDMN-FMIVXFBMSA-N	-1	3	193.246	2.672	10	30		AFEEHM
C/C(COc1c(C)cccc1C)=N\[O-]	95934342	166056423	/nfs/dbraw/zinc/05/64/23/166056423.db2.gz	DJQNMCARGAAZBX-ZRDIBKRKSA-N	-1	3	193.246	2.532	10	30	in-vitro	AFEEHM
CC(=O)C=C([O-])c1ccc(Cl)cc1	103560396	166058241	/nfs/dbraw/zinc/05/82/41/166058241.db2.gz	CVGCKCRYTLWORY-SREVYHEPSA-N	-1	3	196.633	2.985	10	30		AFEEHM
CC([O-])=CC(=O)c1ccc(Cl)cc1	103560396	166058245	/nfs/dbraw/zinc/05/82/45/166058245.db2.gz	CVGCKCRYTLWORY-SREVYHEPSA-N	-1	3	196.633	2.985	10	30		AFEEHM
C/C=N/CC1(CC(=O)[O-])CCCCC1	103217783	166068961	/nfs/dbraw/zinc/06/89/61/166068961.db2.gz	KKJOJCSROIOYGE-SWGQDTFXSA-N	-1	3	197.278	2.502	10	30		AFEEHM
C=C(C)c1cccc([O-])c1F	79057851	166132091	/nfs/dbraw/zinc/13/20/91/166132091.db2.gz	KFOSNZVDSDRTSH-UHFFFAOYSA-N	-1	3	152.168	2.564	10	30		AFEEHM
C=CCc1c([O-])ccc2cc[nH]c12	89209116	166206282	/nfs/dbraw/zinc/20/62/82/166206282.db2.gz	FGWPXLFWAGATEU-UHFFFAOYSA-N	-1	3	173.215	2.602	10	30		AFEEHM
C=CCc1cccc(C(=O)CC)c1[O-]	34111425	166208185	/nfs/dbraw/zinc/20/81/85/166208185.db2.gz	CILNDTIZKQCRPI-UHFFFAOYSA-N	-1	3	190.242	2.713	10	30		AFEEHM
C=CCc1ccc2ccc(C)nc2c1[O-]	8036195	166208622	/nfs/dbraw/zinc/20/86/22/166208622.db2.gz	YCUCRHDFQSVRLD-UHFFFAOYSA-N	-1	3	199.253	2.977	10	30		AFEEHM
CC(=N[O-])c1ccccc1Cl	252369988	166230906	/nfs/dbraw/zinc/23/09/06/166230906.db2.gz	MBKGQYQOTXYSRQ-UHFFFAOYSA-N	-1	3	169.611	2.538	10	30		AFEEHM
CC(C)(C)c1ccc([O-])cc1C#N	95724250	166383792	/nfs/dbraw/zinc/38/37/92/166383792.db2.gz	IHRRDQYNBVMYTL-UHFFFAOYSA-N	-1	3	175.231	2.561	10	30		AFEEHM
CC(C)(C)c1cc([O-])cc(C#N)c1	95723645	166384759	/nfs/dbraw/zinc/38/47/59/166384759.db2.gz	PBGABFHVFWOCJN-UHFFFAOYSA-N	-1	3	175.231	2.561	10	30		AFEEHM
CC(C)(C)c1cccc([O-])c1C#N	95722390	166387530	/nfs/dbraw/zinc/38/75/30/166387530.db2.gz	RMPBOUJXNGPZIB-UHFFFAOYSA-N	-1	3	175.231	2.561	10	30		AFEEHM
CCCOc1ccc(C(C)=N[O-])cc1	263626279	167019081	/nfs/dbraw/zinc/01/90/81/167019081.db2.gz	YKWQJIJVMOLTFK-UHFFFAOYSA-N	-1	3	193.246	2.674	10	30		AFEEHM
CCCOc1ccc(/C(C)=N/[O-])cc1	19504259	167019779	/nfs/dbraw/zinc/01/97/79/167019779.db2.gz	YKWQJIJVMOLTFK-FMIVXFBMSA-N	-1	3	193.246	2.674	10	30	in-vitro	AFEEHM
CCCOc1cccc(/C(C)=N/[O-])c1	19433347	167019960	/nfs/dbraw/zinc/01/99/60/167019960.db2.gz	ZPDUBJCNSMVSIV-FMIVXFBMSA-N	-1	3	193.246	2.674	10	30		AFEEHM
CCCOc1ccccc1/C(C)=N/[O-]	19434793	167021458	/nfs/dbraw/zinc/02/14/58/167021458.db2.gz	ZDJBKXCRNOEWCW-FMIVXFBMSA-N	-1	3	193.246	2.674	10	30		AFEEHM
COc1ccc(/C(C)=N/[O-])cc1Cl	41210067	168242391	/nfs/dbraw/zinc/24/23/91/168242391.db2.gz	WRRZMKSSXYXOOT-IZZDOVSWSA-N	-1	3	199.637	2.547	10	30		AFEEHM
COc1ccc(/C(=N/[O-])C(C)C)cc1	136539	168242804	/nfs/dbraw/zinc/24/28/04/168242804.db2.gz	LBKDMEZJBOEHEE-VAWYXSNFSA-N	-1	3	193.246	2.530	10	30		AFEEHM
CSc1ccsc1/C(C)=N/[O-]	4085695	168312002	/nfs/dbraw/zinc/31/20/02/168312002.db2.gz	IRNVTBHNALDBFS-VMPITWQZSA-N	-1	3	187.289	2.668	10	30		AFEEHM
CSc1ccsc1/C(C)=N\[O-]	101013536	168312553	/nfs/dbraw/zinc/31/25/53/168312553.db2.gz	IRNVTBHNALDBFS-YVMONPNESA-N	-1	3	187.289	2.668	10	30		AFEEHM
CC(C#N)=C([O-])c1ccccc1Cl	36935056	168320450	/nfs/dbraw/zinc/32/04/50/168320450.db2.gz	SXVLNHXCDBCTDA-ZETCQYMHSA-N	-1	3	193.633	2.682	10	30		AFEEHM
N#CCc1c([O-])ccc2ccccc12	39193046	169101985	/nfs/dbraw/zinc/10/19/85/169101985.db2.gz	LBKOFRPWHDKPDX-UHFFFAOYSA-N	-1	3	183.210	2.611	10	30		AFEEHM
N#CCc1ccc2ccccc2c1[O-]	75576240	169103752	/nfs/dbraw/zinc/10/37/52/169103752.db2.gz	VCLZSWDXZNYUQB-UHFFFAOYSA-N	-1	3	183.210	2.611	10	30		AFEEHM
N#Cc1cc(-c2ccccc2)ccc1[O-]	47207449	169115252	/nfs/dbraw/zinc/11/52/52/169115252.db2.gz	VCZWXBZWLXSLOZ-UHFFFAOYSA-N	-1	3	195.221	2.931	10	30		AFEEHM
[O-]/N=C1/CCCc2ccc(Cl)cc21	102761317	169313794	/nfs/dbraw/zinc/31/37/94/169313794.db2.gz	KNWZLQDFUWEVLX-BENRWUELSA-N	-1	3	195.649	2.855	10	30		AFEEHM
[O-]/N=C1\c2ccccc2C=C[C@@H]2C[C@@H]12	222398096	169314987	/nfs/dbraw/zinc/31/49/87/169314987.db2.gz	JUSPGVQXHBEXFV-YKYPZQJLSA-N	-1	3	185.226	2.528	10	30		AFEEHM
[O-]/N=C\c1ccc2ccccc2c1	100409541	169315400	/nfs/dbraw/zinc/31/54/00/169315400.db2.gz	VJSUSMMBIMGSHW-WQLSENKSSA-N	-1	3	171.199	2.648	10	30		AFEEHM
[O-]/N=C1\c2ccccc2C=C[C@H]2C[C@@H]12	222398155	169315639	/nfs/dbraw/zinc/31/56/39/169315639.db2.gz	JUSPGVQXHBEXFV-DMVMMPRMSA-N	-1	3	185.226	2.528	10	30		AFEEHM
O=C1CCC/C1=C\c1ccccc1[O-]	12341807	169369948	/nfs/dbraw/zinc/36/99/48/169369948.db2.gz	OHQPXNHCMPWZKE-CSKARUKUSA-N	-1	3	188.226	2.529	10	30		AFEEHM
[O-]c1ccccc1N=Cc1cccnc1	254606796	169459455	/nfs/dbraw/zinc/45/94/55/169459455.db2.gz	PGNIDFJAISFYHG-UHFFFAOYSA-N	-1	3	198.225	2.538	10	30		AFEEHM
[O-]/N=C/C(Cl)=C\c1ccccc1	8552814	171021474	/nfs/dbraw/zinc/02/14/74/171021474.db2.gz	PJQVZKMPNJAPOM-QHAIXMIYSA-N	-1	3	181.622	2.726	10	30		AFEEHM
O=C1C=C(c2ccccc2[O-])CCC1	39298569	171078096	/nfs/dbraw/zinc/07/80/96/171078096.db2.gz	ZKRWZSFUIKHVCY-UHFFFAOYSA-N	-1	3	188.226	2.529	10	30		AFEEHM
C[C@@H]1CC/C(=N/[O-])c2ccccc21	39414455	171078959	/nfs/dbraw/zinc/07/89/59/171078959.db2.gz	VTXPMOXBXCAZHL-RWKJSZNZSA-N	-1	3	175.231	2.762	10	30		AFEEHM
C[C@H]1CC/C(=N/[O-])c2ccccc21	39414456	171079051	/nfs/dbraw/zinc/07/90/51/171079051.db2.gz	VTXPMOXBXCAZHL-WYNUBKAASA-N	-1	3	175.231	2.762	10	30		AFEEHM
O=C1C=C(c2ccc([O-])cc2)CCC1	75864702	171115790	/nfs/dbraw/zinc/11/57/90/171115790.db2.gz	NRYNHGSQLCSDQM-UHFFFAOYSA-N	-1	3	188.226	2.529	10	30		AFEEHM
N#Cc1nc2cc3ccccc3cc2[n-]1	95923179	171140700	/nfs/dbraw/zinc/14/07/00/171140700.db2.gz	USQZDBQDACGOBP-UHFFFAOYSA-N	-1	3	193.209	2.588	10	30		AFEEHM
CC([O-])=C1Sc2ccccc2C1=O	101153735	171146043	/nfs/dbraw/zinc/14/60/43/171146043.db2.gz	REPSGRJZLXGWHO-POHAHGRESA-N	-1	3	192.239	2.765	10	30		AFEEHM
O=C1C=Cc2c([O-])ccc3cccc1c23	103209312	171164431	/nfs/dbraw/zinc/16/44/31/171164431.db2.gz	STZGIGNSYFWIDD-UHFFFAOYSA-N	-1	3	196.205	2.755	10	30		AFEEHM
O=CC=C([O-])c1ccc(Cl)cc1	100471825	171197685	/nfs/dbraw/zinc/19/76/85/171197685.db2.gz	HUSXKTNWVOVXOI-WAYWQWQTSA-N	-1	3	182.606	2.594	10	30		AFEEHM
O=C(C=C[O-])c1ccc(Cl)cc1	100471825	171197686	/nfs/dbraw/zinc/19/76/86/171197686.db2.gz	HUSXKTNWVOVXOI-WAYWQWQTSA-N	-1	3	182.606	2.594	10	30		AFEEHM
N#CC=C([O-])c1ccc(Cl)c(F)c1	96330804	171199422	/nfs/dbraw/zinc/19/94/22/171199422.db2.gz	XGQSPQDQOKUKRN-UHFFFAOYSA-N	-1	3	197.596	2.575	10	30		AFEEHM
CC(C)C(=O)/C=C/c1ccccc1[O-]	66252454	171200308	/nfs/dbraw/zinc/20/03/08/171200308.db2.gz	UDADFGGJNXJEEN-BQYQJAHWSA-N	-1	3	190.242	2.631	10	30		AFEEHM
CC(C)C(=N[O-])c1ccccc1	252423470	171219552	/nfs/dbraw/zinc/21/95/52/171219552.db2.gz	XGGRPWHGTGIDPM-UHFFFAOYSA-N	-1	3	163.220	2.521	10	30		AFEEHM
CC(=N[O-])c1ccc(F)c(Cl)c1	252426716	344895397	/nfs/dbraw/zinc/89/53/97/344895397.db2.gz	VQWDTHFWUJEILW-UHFFFAOYSA-N	-1	3	187.601	2.677	10	30		AFEEHM
CC(COc1c(C)cccc1C)=N[O-]	257351322	344941647	/nfs/dbraw/zinc/94/16/47/344941647.db2.gz	DJQNMCARGAAZBX-UHFFFAOYSA-N	-1	3	193.246	2.532	10	30		AFEEHM
[O-]c1ccccc1/N=C/c1ccncc1	40551	342924861	/nfs/dbraw/zinc/92/48/61/342924861.db2.gz	SBWUIFNTUYHYAC-NTEUORMPSA-N	-1	3	198.225	2.538	10	30		AFEEHM
CCCCCCCc1c(C)[n-][nH]c1=O	2148262	342969978	/nfs/dbraw/zinc/96/99/78/342969978.db2.gz	QQDFYUMPZQQGTL-UHFFFAOYSA-N	-1	3	196.294	2.937	10	30		AFEEHM
C/C(=N\[O-])c1ccc(Cl)c(C)c1	5212282	342999829	/nfs/dbraw/zinc/99/98/29/342999829.db2.gz	IATJKQVFMOCJJE-YRNVUSSQSA-N	-1	3	183.638	2.847	10	30		AFEEHM
CC(C)/N=C/c1cc(Cl)ccc1[O-]	5962443	343010560	/nfs/dbraw/zinc/01/05/60/343010560.db2.gz	ZGJIQLPOMUZOHQ-WUXMJOGZSA-N	-1	3	197.665	2.873	10	30		AFEEHM
CC/N=C\c1c([O-])ccc2ccccc12	13406278	343034640	/nfs/dbraw/zinc/03/46/40/343034640.db2.gz	HPTRMLDYMAIMCF-ZROIWOOFSA-N	-1	3	199.253	2.984	10	30		AFEEHM
CC[C@H](C)/C(=N/[O-])c1ccccc1	13466728	343035362	/nfs/dbraw/zinc/03/53/62/343035362.db2.gz	ZWXGJRIWYWRUFF-ASGQQMQCSA-N	-1	3	177.247	2.911	10	30		AFEEHM
[O-]/N=C/c1ccc(-c2cccnc2)cc1	34566028	343121847	/nfs/dbraw/zinc/12/18/47/343121847.db2.gz	XPUDQKNTOOWINE-RIYZIHGNSA-N	-1	3	198.225	2.557	10	30		AFEEHM
CCC(C#N)=C([O-])c1ccc(C)s1	36915989	343154421	/nfs/dbraw/zinc/15/44/21/343154421.db2.gz	JXYOXKSLPODWSM-MRVPVSSYSA-N	-1	3	193.271	2.789	10	30		AFEEHM
CC(C#N)=C([O-])c1ccccc1Cl	36935058	343155064	/nfs/dbraw/zinc/15/50/64/343155064.db2.gz	SXVLNHXCDBCTDA-SSDOTTSWSA-N	-1	3	193.633	2.682	10	30		AFEEHM
CCCCCc1ccc([O-])c(C#N)c1	39252571	343208385	/nfs/dbraw/zinc/20/83/85/343208385.db2.gz	MJYBXQVLUPBGPR-UHFFFAOYSA-N	-1	3	189.258	2.997	10	30		AFEEHM
CC1(C)CC/C(=N\[O-])c2ccccc21	41204735	343232376	/nfs/dbraw/zinc/23/23/76/343232376.db2.gz	BGFOUGWGRFOSQN-ACCUITESSA-N	-1	3	189.258	2.936	10	30		AFEEHM
CSc1ccc(/C(C)=N/[O-])cc1	57324206	343336552	/nfs/dbraw/zinc/33/65/52/343336552.db2.gz	YSHAJQXZRQKQPJ-JXMROGBWSA-N	-1	3	181.260	2.607	10	30		AFEEHM
CCC/C(=N/[O-])c1ccccc1	57324279	343336848	/nfs/dbraw/zinc/33/68/48/343336848.db2.gz	JDFNNPHDXMUFHJ-KHPPLWFESA-N	-1	3	163.220	2.665	10	30		AFEEHM
C/C(=N\[O-])c1cc(C)ccc1Cl	60083999	343350433	/nfs/dbraw/zinc/35/04/33/343350433.db2.gz	UAMQSCNYJGXYIX-YRNVUSSQSA-N	-1	3	183.638	2.847	10	30		AFEEHM
CC(C#N)=C([O-])c1coc2ccccc12	69910520	343455712	/nfs/dbraw/zinc/45/57/12/343455712.db2.gz	FEXRGUUPJJJSBS-QMMMGPOBSA-N	-1	3	199.209	2.775	10	30		AFEEHM
CC(C#N)=C([O-])c1coc2ccccc12	69910521	343455734	/nfs/dbraw/zinc/45/57/34/343455734.db2.gz	FEXRGUUPJJJSBS-MRVPVSSYSA-N	-1	3	199.209	2.775	10	30		AFEEHM
Cc1cc([O-])c(C(C)C)cc1C#N	71455978	343552789	/nfs/dbraw/zinc/55/27/89/343552789.db2.gz	SXCADHDLBXEZOX-UHFFFAOYSA-N	-1	3	175.231	2.696	10	30		AFEEHM
CCC/C(=N/[O-])c1ccc(OC)cc1	90415959	343675504	/nfs/dbraw/zinc/67/55/04/343675504.db2.gz	GVAYHXYGYSLCPC-QXMHVHEDSA-N	-1	3	193.246	2.674	10	30		AFEEHM
CC[C@H](C)/C(=N\[O-])c1ccccc1	100243166	343713743	/nfs/dbraw/zinc/71/37/43/343713743.db2.gz	ZWXGJRIWYWRUFF-QZOQKNACSA-N	-1	3	177.247	2.911	10	30		AFEEHM
CC/N=C/c1c([O-])ccc2ccccc12	100361170	343715965	/nfs/dbraw/zinc/71/59/65/343715965.db2.gz	HPTRMLDYMAIMCF-NTEUORMPSA-N	-1	3	199.253	2.984	10	30		AFEEHM
CC(C)(C)C(=O)C=C([O-])C(F)(F)F	106262541	343737722	/nfs/dbraw/zinc/73/77/22/343737722.db2.gz	HXFREJUPDFVQIA-XQRVVYSFSA-N	-1	3	196.168	2.606	10	30		AFEEHM
CC(C)(C)C([O-])=CC(=O)C(F)(F)F	106262541	343737723	/nfs/dbraw/zinc/73/77/23/343737723.db2.gz	HXFREJUPDFVQIA-XQRVVYSFSA-N	-1	3	196.168	2.606	10	30		AFEEHM
[O-]/N=C/c1ccc(-c2ccccn2)cc1	113983974	343760712	/nfs/dbraw/zinc/76/07/12/343760712.db2.gz	HXUIEGIVOLCDBZ-NTEUORMPSA-N	-1	3	198.225	2.557	10	30		AFEEHM
[O-]/N=C(\Cl)C1CCCCC1	136476256	343980884	/nfs/dbraw/zinc/98/08/84/343980884.db2.gz	NNKVOGOHPCCQAQ-CLFYSBASSA-N	-1	3	161.632	2.593	10	30		AFEEHM
C[C@@H]1CC/C(=N\[O-])c2ccccc21	136927223	343982965	/nfs/dbraw/zinc/98/29/65/343982965.db2.gz	VTXPMOXBXCAZHL-MDBUJETNSA-N	-1	3	175.231	2.762	10	30		AFEEHM
C[C@H]1CC/C(=N\[O-])c2ccccc21	136927270	343982987	/nfs/dbraw/zinc/98/29/87/343982987.db2.gz	VTXPMOXBXCAZHL-BVKVCPRXSA-N	-1	3	175.231	2.762	10	30		AFEEHM
[O-]/N=C(\Cl)CCc1ccccc1	137331691	343984703	/nfs/dbraw/zinc/98/47/03/343984703.db2.gz	ZMGCIMRAOFROLM-LUAWRHEFSA-N	-1	3	183.638	2.646	10	30		AFEEHM
O=CC=C([O-])c1cccc(Cl)c1	138044526	343987982	/nfs/dbraw/zinc/98/79/82/343987982.db2.gz	ADEJHMDMELDWDZ-PLNGDYQASA-N	-1	3	182.606	2.594	10	30		AFEEHM
O=C(C=C[O-])c1cccc(Cl)c1	138044526	343987985	/nfs/dbraw/zinc/98/79/85/343987985.db2.gz	ADEJHMDMELDWDZ-PLNGDYQASA-N	-1	3	182.606	2.594	10	30		AFEEHM
[O-]/N=C(/CC1CC1)c1ccccc1	144534919	344027768	/nfs/dbraw/zinc/02/77/68/344027768.db2.gz	AWEHICKDJYFMOK-QXMHVHEDSA-N	-1	3	175.231	2.665	10	30		AFEEHM
C=CCc1c([O-])cc(C)c2[nH]ccc12	145193405	344031895	/nfs/dbraw/zinc/03/18/95/344031895.db2.gz	MJSSJABRHJQGFR-UHFFFAOYSA-N	-1	3	187.242	2.910	10	30		AFEEHM
CC/C(=N\[O-])c1cccc(Cl)c1	145744195	344035678	/nfs/dbraw/zinc/03/56/78/344035678.db2.gz	KXFNMSPCPATVRL-PKNBQFBNSA-N	-1	3	183.638	2.928	10	30		AFEEHM
N#CC=C([O-])c1cccc(F)c1Cl	165249675	344260525	/nfs/dbraw/zinc/26/05/25/344260525.db2.gz	OZMBQHYLOVYCPZ-UHFFFAOYSA-N	-1	3	197.596	2.575	10	30		AFEEHM
C/C(=N\[O-])c1ccc(F)c(Cl)c1	215110461	344385833	/nfs/dbraw/zinc/38/58/33/344385833.db2.gz	VQWDTHFWUJEILW-VZUCSPMQSA-N	-1	3	187.601	2.677	10	30		AFEEHM
C=C(c1ccccc1[O-])C(F)(F)F	219951918	344429509	/nfs/dbraw/zinc/42/95/09/344429509.db2.gz	MJTZIZYEIVVEER-UHFFFAOYSA-N	-1	3	188.148	2.968	10	30		AFEEHM
C=CCc1ccc(C)c(F)c1[O-]	232318491	344675244	/nfs/dbraw/zinc/67/52/44/344675244.db2.gz	SLWMJLBGXGYRPS-UHFFFAOYSA-N	-1	3	166.195	2.568	10	30		AFEEHM
CC(=N[O-])c1cc2ccccc2o1	252370080	344894460	/nfs/dbraw/zinc/89/44/60/344894460.db2.gz	ODADWVAESHXVQX-UHFFFAOYSA-N	-1	3	175.187	2.631	10	30		AFEEHM
[O-]N=C1CCCCc2ccccc21	252469961	344899014	/nfs/dbraw/zinc/89/90/14/344899014.db2.gz	ADICYZCHPFSRFC-UHFFFAOYSA-N	-1	3	175.231	2.591	10	30		AFEEHM
CSc1ccsc1C(C)=N[O-]	252612279	344905052	/nfs/dbraw/zinc/90/50/52/344905052.db2.gz	IRNVTBHNALDBFS-UHFFFAOYSA-N	-1	3	187.289	2.668	10	30		AFEEHM
[O-]N=C1CCCc2ccc(Cl)cc21	252617184	344905512	/nfs/dbraw/zinc/90/55/12/344905512.db2.gz	KNWZLQDFUWEVLX-UHFFFAOYSA-N	-1	3	195.649	2.855	10	30		AFEEHM
CC1(C)C(C=N[O-])=Nc2ccccc21	252635188	344905892	/nfs/dbraw/zinc/90/58/92/344905892.db2.gz	WUUPFUBUULEJMQ-UHFFFAOYSA-N	-1	3	188.230	2.510	10	30		AFEEHM
[O-]c1ccccc1C=Nc1cccnc1	254567307	344935977	/nfs/dbraw/zinc/93/59/77/344935977.db2.gz	RJMOGSGZQSAJDH-UHFFFAOYSA-N	-1	3	198.225	2.538	10	30		AFEEHM
CC(=N[O-])c1ccc(Cl)cc1C	256162269	344940916	/nfs/dbraw/zinc/94/09/16/344940916.db2.gz	AXKVQFBYXXVUIE-UHFFFAOYSA-N	-1	3	183.638	2.847	10	30		AFEEHM
[O-]N=C(c1ccccc1)C1CCC1	256664535	344941051	/nfs/dbraw/zinc/94/10/51/344941051.db2.gz	KQTHGCNQSZBRLK-UHFFFAOYSA-N	-1	3	175.231	2.665	10	30		AFEEHM
Cc1cc(C)c(C(Cl)=N[O-])c(C)c1	257353526	344941815	/nfs/dbraw/zinc/94/18/15/344941815.db2.gz	RSBLFMOUHJTMKH-UHFFFAOYSA-N	-1	3	197.665	2.986	10	30		AFEEHM
[O-]N=C/C(Cl)=C\c1ccccc1	257353105	344941863	/nfs/dbraw/zinc/94/18/63/344941863.db2.gz	PJQVZKMPNJAPOM-IXPCETKVSA-N	-1	3	181.622	2.726	10	30		AFEEHM
[O-]N=C/C(Cl)=C/c1ccccc1	257353106	344941881	/nfs/dbraw/zinc/94/18/81/344941881.db2.gz	PJQVZKMPNJAPOM-MIEAQYGASA-N	-1	3	181.622	2.726	10	30		AFEEHM
CC(C#N)=C([O-])c1csc(Cl)c1	306414840	345273162	/nfs/dbraw/zinc/27/31/62/345273162.db2.gz	PCTOZZLPMLCXKU-YFKPBYRVSA-N	-1	3	199.662	2.744	10	30		AFEEHM
CC(C#N)=C([O-])c1csc(Cl)c1	306414839	345273310	/nfs/dbraw/zinc/27/33/10/345273310.db2.gz	PCTOZZLPMLCXKU-RXMQYKEDSA-N	-1	3	199.662	2.744	10	30		AFEEHM
C=CCc1cc(C)c(F)cc1[O-]	307237750	345913472	/nfs/dbraw/zinc/91/34/72/345913472.db2.gz	FIROKRAPQNUBQK-UHFFFAOYSA-N	-1	3	166.195	2.568	10	30		AFEEHM
CC(=N[O-])c1ccccc1OC(C)C	393554996	346578910	/nfs/dbraw/zinc/57/89/10/346578910.db2.gz	PBBRJMJBJCWDMN-UHFFFAOYSA-N	-1	3	193.246	2.672	10	30		AFEEHM
C=C(C)C/C(=N\[O-])c1ccccc1	584609779	346725774	/nfs/dbraw/zinc/72/57/74/346725774.db2.gz	STWOWWAIUKTEAD-VAWYXSNFSA-N	-1	3	175.231	2.831	10	30		AFEEHM
C=C(C)c1ccc(F)cc1[O-]	584638442	346738232	/nfs/dbraw/zinc/73/82/32/346738232.db2.gz	XJXSUQPEFSKUTO-UHFFFAOYSA-N	-1	3	152.168	2.564	10	30		AFEEHM
CC[C@@H](C)/C(=N/[O-])c1ccccc1	13466726	351369058	/nfs/dbraw/zinc/36/90/58/351369058.db2.gz	ZWXGJRIWYWRUFF-NPAAXYOMSA-N	-1	3	177.247	2.911	10	30		AFEEHM
CCC(C#N)=C([O-])c1ccc(C)s1	36915988	351460917	/nfs/dbraw/zinc/46/09/17/351460917.db2.gz	JXYOXKSLPODWSM-QMMMGPOBSA-N	-1	3	193.271	2.789	10	30		AFEEHM
CC(C)C/C(=N/[O-])c1ccccc1	39403314	351502043	/nfs/dbraw/zinc/50/20/43/351502043.db2.gz	IZZGKDMJCDEZRA-QXMHVHEDSA-N	-1	3	177.247	2.911	10	30		AFEEHM
CC[C@@H](C)/C(=N\[O-])c1ccccc1	100243163	351693086	/nfs/dbraw/zinc/69/30/86/351693086.db2.gz	ZWXGJRIWYWRUFF-JFJDQEMCSA-N	-1	3	177.247	2.911	10	30		AFEEHM
CCCCc1ccc(/C=N/[O-])cc1	238264951	351819654	/nfs/dbraw/zinc/81/96/54/351819654.db2.gz	UWZNOZQEMOSZQD-FMIVXFBMSA-N	-1	3	177.247	2.837	10	30		AFEEHM
[O-]N=Cc1cccc2ccccc12	242473226	351827626	/nfs/dbraw/zinc/82/76/26/351827626.db2.gz	FCTGROAUXINHMH-UHFFFAOYSA-N	-1	3	171.199	2.648	10	30		AFEEHM
[O-]N=C1CCCSc2ccccc21	250864671	351833477	/nfs/dbraw/zinc/83/34/77/351833477.db2.gz	VFJJDUKSHZJVKP-UHFFFAOYSA-N	-1	3	193.271	2.751	10	30		AFEEHM
[O-]N=Cc1cc(Cl)cc(Cl)c1	252469966	351838365	/nfs/dbraw/zinc/83/83/65/351838365.db2.gz	AVZFLLLFEIZFGB-UHFFFAOYSA-N	-1	3	190.029	2.802	10	30		AFEEHM
C=C(C)Cc1c(C)ccc(F)c1[O-]	575453069	352217836	/nfs/dbraw/zinc/21/78/36/352217836.db2.gz	JHRHVKVXBDALLQ-UHFFFAOYSA-N	-1	3	180.222	2.958	10	30		AFEEHM
C=C(C)Cc1cc(C)c(F)cc1[O-]	575456226	352228857	/nfs/dbraw/zinc/22/88/57/352228857.db2.gz	JWKUQJVRRBERRM-UHFFFAOYSA-N	-1	3	180.222	2.958	10	30		AFEEHM
Cc1cc(C(=O)/C=C/Cl)ccc1[O-]	575518057	352499719	/nfs/dbraw/zinc/49/97/19/352499719.db2.gz	FZXGHIUOQVOYTO-SNAWJCMRSA-N	-1	3	196.633	2.636	10	30		AFEEHM
C=C(C)Cc1cccc(F)c1[O-]	575558458	352668523	/nfs/dbraw/zinc/66/85/23/352668523.db2.gz	RKUOWZDFLLKLIC-UHFFFAOYSA-N	-1	3	166.195	2.650	10	30		AFEEHM
C=C(C)Cc1ccc(C)c(F)c1[O-]	575566172	352705677	/nfs/dbraw/zinc/70/56/77/352705677.db2.gz	GVSQTZHPPKQKQV-UHFFFAOYSA-N	-1	3	180.222	2.958	10	30		AFEEHM
Cc1cc(C(F)F)c(C#N)cc1[O-]	575666882	352883162	/nfs/dbraw/zinc/88/31/62/352883162.db2.gz	BNFANILTCAXDJZ-UHFFFAOYSA-N	-1	3	183.157	2.510	10	30		AFEEHM
Cc1c(C#N)ccc(C(F)F)c1[O-]	575668101	352883188	/nfs/dbraw/zinc/88/31/88/352883188.db2.gz	JKTRLBUOWOPHGC-UHFFFAOYSA-N	-1	3	183.157	2.510	10	30		AFEEHM
Cc1cc(C(F)F)cc(C#N)c1[O-]	575667460	352883278	/nfs/dbraw/zinc/88/32/78/352883278.db2.gz	FQAILIQCQCVTJK-UHFFFAOYSA-N	-1	3	183.157	2.510	10	30		AFEEHM
Cc1c(C#N)cc([O-])cc1C(F)F	575668059	352883322	/nfs/dbraw/zinc/88/33/22/352883322.db2.gz	INZXGDIATNMQJW-UHFFFAOYSA-N	-1	3	183.157	2.510	10	30		AFEEHM
Cc1cc([O-])c(C#N)cc1C(F)F	575667513	352883373	/nfs/dbraw/zinc/88/33/73/352883373.db2.gz	GAFKHSNUPMAGSQ-UHFFFAOYSA-N	-1	3	183.157	2.510	10	30		AFEEHM
Cc1cc([O-])cc(C#N)c1C(F)F	575667496	352883413	/nfs/dbraw/zinc/88/34/13/352883413.db2.gz	FRLWXPLFUKRYIG-UHFFFAOYSA-N	-1	3	183.157	2.510	10	30		AFEEHM
Cc1c([O-])cc(C#N)cc1C(F)F	575669405	352883912	/nfs/dbraw/zinc/88/39/12/352883912.db2.gz	URKOQCHQHYHWJF-UHFFFAOYSA-N	-1	3	183.157	2.510	10	30		AFEEHM
Cc1c([O-])cc(C(F)F)cc1C#N	575668954	352883991	/nfs/dbraw/zinc/88/39/91/352883991.db2.gz	QLKHRAPFDNTOBZ-UHFFFAOYSA-N	-1	3	183.157	2.510	10	30		AFEEHM
Cc1cc(C(F)F)c([O-])cc1C#N	575669473	352884097	/nfs/dbraw/zinc/88/40/97/352884097.db2.gz	WXSXSACFOBJECB-UHFFFAOYSA-N	-1	3	183.157	2.510	10	30		AFEEHM
Cc1cc(C#N)c([O-])cc1C(F)F	575668833	352884231	/nfs/dbraw/zinc/88/42/31/352884231.db2.gz	OLKARULKLKADPY-UHFFFAOYSA-N	-1	3	183.157	2.510	10	30		AFEEHM
CCCCc1ccc([O-])c(C#N)c1	5951820	371620729	/nfs/dbraw/zinc/62/07/29/371620729.db2.gz	CYURSYQPPHRSMN-UHFFFAOYSA-N	-1	3	175.231	2.606	10	30		AFEEHM
C=C(Cl)Cc1cccc(F)c1[O-]	575564740	371829773	/nfs/dbraw/zinc/82/97/73/371829773.db2.gz	ZSGRUUDYCWCUFW-UHFFFAOYSA-N	-1	3	186.613	2.826	10	30		AFEEHM
CCc1ccc(C(C)C)c(C#N)c1[O-]	257965003	573209125	/nfs/dbraw/zinc/20/91/25/573209125.db2.gz	CEAOQAIIUBXDCW-UHFFFAOYSA-N	-1	3	189.258	2.950	10	30		AFEEHM
C=CCC/N=C(\C)c1ccccc1[O-]	308338767	573271994	/nfs/dbraw/zinc/27/19/94/573271994.db2.gz	VUIZIXKNLMFRCT-JLHYYAGUSA-N	-1	3	189.258	2.777	10	30		AFEEHM
Cc1cc([O-])c2c(C#N)csc2c1	307053608	573314884	/nfs/dbraw/zinc/31/48/84/573314884.db2.gz	QBMLUKMMMHEXFL-UHFFFAOYSA-N	-1	3	189.239	2.787	10	30		AFEEHM
CCC(CC)/N=C/c1ccccc1[O-]	308372659	573383985	/nfs/dbraw/zinc/38/39/85/573383985.db2.gz	UATWQMZQDBNVEX-UKTHLTGXSA-N	-1	3	191.274	3.000	10	30		AFEEHM
C=CCc1c([O-])ccc(Cl)c1OC	238392086	573431189	/nfs/dbraw/zinc/43/11/89/573431189.db2.gz	UXMHGSCYOWZGDA-UHFFFAOYSA-N	-1	3	198.649	2.783	10	30		AFEEHM
Cc1ccccc1-c1[nH]cc([O-])c1C#N	259447584	573431271	/nfs/dbraw/zinc/43/12/71/573431271.db2.gz	NVRGDDLTBHTZHZ-UHFFFAOYSA-N	-1	3	198.225	2.567	10	30		AFEEHM
N#Cc1cc(C2=CCCC2)ccc1[O-]	306412797	573474617	/nfs/dbraw/zinc/47/46/17/573474617.db2.gz	RFKHKYWSXWKHDX-UHFFFAOYSA-N	-1	3	185.226	2.831	10	30		AFEEHM
CCC/C=C/CC(=N[O-])[C@H](O)CCC	308616340	573537999	/nfs/dbraw/zinc/53/79/99/573537999.db2.gz	ANRBUZFNKDJONX-GTDISVERSA-N	-1	3	199.294	2.724	10	30		AFEEHM
N#Cc1c([O-])ccc2c1CCCCC2	258064757	573573278	/nfs/dbraw/zinc/57/32/78/573573278.db2.gz	LQSNGIXGMBJXJL-UHFFFAOYSA-N	-1	3	187.242	2.533	10	30		AFEEHM
CC1=C(C)c2c(C)ccc([O-])c2C1=O	75578466	573629520	/nfs/dbraw/zinc/62/95/20/573629520.db2.gz	ZKNBKTLVAWLDSZ-UHFFFAOYSA-N	-1	3	188.226	2.690	10	30		AFEEHM
CCCC(=N[O-])c1ccc(C)cc1O	254897321	573638511	/nfs/dbraw/zinc/63/85/11/573638511.db2.gz	LICXKQAKVVQFLB-UHFFFAOYSA-N	-1	3	193.246	2.679	10	30		AFEEHM
C[C@@H](CC=O)c1ccc(Cl)cc1[O-]	258081740	573656720	/nfs/dbraw/zinc/65/67/20/573656720.db2.gz	JBFYDKJKIHBVCD-ZETCQYMHSA-N	-1	3	198.649	2.738	10	30		AFEEHM
C[C@H](CC=O)c1ccc(Cl)cc1[O-]	258081738	573656756	/nfs/dbraw/zinc/65/67/56/573656756.db2.gz	JBFYDKJKIHBVCD-SSDOTTSWSA-N	-1	3	198.649	2.738	10	30		AFEEHM
Cc1ccc(F)c(C(C)(C)C#N)c1[O-]	238489166	573732363	/nfs/dbraw/zinc/73/23/63/573732363.db2.gz	RMGKZZIDXKNWAK-UHFFFAOYSA-N	-1	3	193.221	2.641	10	30		AFEEHM
Cc1ccc(F)c([C@H](C)CC=O)c1[O-]	258121177	573755675	/nfs/dbraw/zinc/75/56/75/573755675.db2.gz	QPLSBWCSRPUFOL-SSDOTTSWSA-N	-1	3	196.221	2.532	10	30		AFEEHM
Cc1cc([C@@H](C)CC=O)c(F)cc1[O-]	258140994	573813940	/nfs/dbraw/zinc/81/39/40/573813940.db2.gz	SOGIJGHXBGKMIN-ZETCQYMHSA-N	-1	3	196.221	2.532	10	30		AFEEHM
N#Cc1cc2c(cc1[O-])CCCCC2	258140838	573814293	/nfs/dbraw/zinc/81/42/93/573814293.db2.gz	SJPJHKTZABIDPV-UHFFFAOYSA-N	-1	3	187.242	2.533	10	30		AFEEHM
CC(C)=Nc1cc(C)ccc1[O-]	238179309	573886060	/nfs/dbraw/zinc/88/60/60/573886060.db2.gz	QCOPHIYETIWLJZ-UHFFFAOYSA-N	-1	3	163.220	2.813	10	30		AFEEHM
O=CC=C([O-])c1cc2ccccc2o1	110898722	573984360	/nfs/dbraw/zinc/98/43/60/573984360.db2.gz	XJUZSHYPEJGPJA-AATRIKPKSA-N	-1	3	188.182	2.687	10	30		AFEEHM
O=C(C=C[O-])c1cc2ccccc2o1	110898722	573984366	/nfs/dbraw/zinc/98/43/66/573984366.db2.gz	XJUZSHYPEJGPJA-AATRIKPKSA-N	-1	3	188.182	2.687	10	30		AFEEHM
O=CC=C([O-])c1cccc(Cl)c1	110898813	573984847	/nfs/dbraw/zinc/98/48/47/573984847.db2.gz	ADEJHMDMELDWDZ-SNAWJCMRSA-N	-1	3	182.606	2.594	10	30		AFEEHM
O=C(C=C[O-])c1cccc(Cl)c1	110898813	573984852	/nfs/dbraw/zinc/98/48/52/573984852.db2.gz	ADEJHMDMELDWDZ-SNAWJCMRSA-N	-1	3	182.606	2.594	10	30		AFEEHM
N#Cc1c(F)sc2cccc([O-])c12	306959479	574032581	/nfs/dbraw/zinc/03/25/81/574032581.db2.gz	XRXJIKWFWBGFLI-UHFFFAOYSA-N	-1	3	193.202	2.618	10	30		AFEEHM
Cc1cc2scc(C#N)c2cc1[O-]	306956816	574033941	/nfs/dbraw/zinc/03/39/41/574033941.db2.gz	SCJPJDRHKDXDOT-UHFFFAOYSA-N	-1	3	189.239	2.787	10	30		AFEEHM
[O-]N=C(c1ccccc1)c1ccco1	308305445	527643077	/nfs/dbraw/zinc/64/30/77/527643077.db2.gz	QVTOATOPMUKDLA-UHFFFAOYSA-N	-1	3	187.198	2.506	10	30		AFEEHM
[O-]N=C(Cl)CCc1ccccc1	307945560	527643178	/nfs/dbraw/zinc/64/31/78/527643178.db2.gz	ZMGCIMRAOFROLM-UHFFFAOYSA-N	-1	3	183.638	2.646	10	30		AFEEHM