smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#CC(C#N)=C(O)c1ccccc1	401951	534541795	/nfs/dbraw/zinc/54/17/95/534541795.db2.gz	TYILDUOIQJLXMU-UHFFFAOYSA-N	0	2	170.171	1.533	50	30	in-vitro	ADEALN
CC1=NN(CCC#N)C(C)C1=O	83893133	537908341	/nfs/dbraw/zinc/90/83/41/537908341.db2.gz	WGKJTPSLOBVBID-UHFFFAOYSA-N	0	2	165.196	1.119	50	30		ADEALN
CC(=O)C=C(O)c1cccc(C#N)c1	112043939	537964880	/nfs/dbraw/zinc/96/48/80/537964880.db2.gz	KASOIVACSDWJAZ-UHFFFAOYSA-N	0	2	187.198	1.720	50	30		ADEALN
CC(C=O)=C(O)c1ccc(F)cc1	235080464	572053155	/nfs/dbraw/zinc/05/31/55/572053155.db2.gz	HUFPRUHSFCEWAY-ZETCQYMHSA-N	0	2	180.178	1.843	50	30		ADEALN
O/N=C(Cl)/C(=N/O)c1ccccc1	102780202	1169137518	/nfs/dbraw/zinc/13/75/18/1169137518.db2.gz	FARFIAJORVWDPE-WAKDDQPJSA-N	0	2	198.609	1.891	50	30		ADEALN
COc1ccc(C)cc1C(O)=CC=O	101835704	571701639	/nfs/dbraw/zinc/70/16/39/571701639.db2.gz	KIHCOARACUJRDK-UHFFFAOYSA-N	0	2	192.214	1.775	50	30		ADEALN
CCOc1ccc(C(O)=CC=O)cc1	101835718	571703487	/nfs/dbraw/zinc/70/34/87/571703487.db2.gz	ADXTWFXETPIXEX-UHFFFAOYSA-N	0	2	192.214	1.857	50	30		ADEALN
CCOc1ccccc1C(O)=CC=O	101835732	571703771	/nfs/dbraw/zinc/70/37/71/571703771.db2.gz	QARMZSBRWVYDTO-UHFFFAOYSA-N	0	2	192.214	1.857	50	30		ADEALN
Cc1ccc(C(O)=CC=O)s1	101835862	571766402	/nfs/dbraw/zinc/76/64/02/571766402.db2.gz	SCIHNPVKQHHZGL-UHFFFAOYSA-N	0	2	168.217	1.828	50	30		ADEALN
COc1cccc(C(O)=CC=O)c1	101835748	571766850	/nfs/dbraw/zinc/76/68/50/571766850.db2.gz	OXAXQUNCAVVSRI-UHFFFAOYSA-N	0	2	178.187	1.467	50	30		ADEALN
COc1ccccc1C(O)=CC=O	101835763	571768629	/nfs/dbraw/zinc/76/86/29/571768629.db2.gz	PQWCBBHPJVEDMA-UHFFFAOYSA-N	0	2	178.187	1.467	50	30		ADEALN
CC(C=O)=C(O)c1ccc(F)cc1	235446725	571908416	/nfs/dbraw/zinc/90/84/16/571908416.db2.gz	HUFPRUHSFCEWAY-SSDOTTSWSA-N	0	2	180.178	1.843	50	30		ADEALN
Cc1cccc(C(O)=CC=O)c1	202991690	582537058	/nfs/dbraw/zinc/53/70/58/582537058.db2.gz	QIQMPLTVLFFRKV-UHFFFAOYSA-N	0	2	162.188	1.767	50	30		ADEALN
Cc1cccc(NC(=O)/C=N/O)c1C	17002264	343045420	/nfs/dbraw/zinc/04/54/20/343045420.db2.gz	PRPGCAGEBHARKN-IZZDOVSWSA-N	0	2	192.218	1.702	50	30	in-vitro	ADEALN
CN(C)/C=N/C(=O)c1ccccc1O	43769334	343259579	/nfs/dbraw/zinc/25/95/79/343259579.db2.gz	HRSJTXQRPZEJRZ-YRNVUSSQSA-N	0	2	192.218	1.122	50	30		ADEALN
C/C(=N/O)c1ncc(F)cc1F	95698905	343685450	/nfs/dbraw/zinc/68/54/50/343685450.db2.gz	CKEYUDVESARXNG-WCIBSUBMSA-N	0	2	172.134	1.558	50	30		ADEALN
C#Cc1cc([N+](=O)[O-])ccc1O	39982841	166040885	/nfs/dbraw/zinc/04/08/85/166040885.db2.gz	UIGDPJSERRIBOZ-UHFFFAOYSA-N	0	2	163.132	1.282	50	30		ADEALN
C/C(=N\O)C(=O)c1ccc(F)cc1	7813312	166053062	/nfs/dbraw/zinc/05/30/62/166053062.db2.gz	ALCBUFOZAQEECH-IZZDOVSWSA-N	0	2	181.166	1.859	50	30		ADEALN
C/C(=N\O)C(=O)C1CCCCC1	16137225	166054514	/nfs/dbraw/zinc/05/45/14/166054514.db2.gz	GIYZJSLQVOWCAR-JXMROGBWSA-N	0	2	169.224	1.986	50	30		ADEALN
C/C(=N\O)c1nccs1	13398354	166057104	/nfs/dbraw/zinc/05/71/04/166057104.db2.gz	MARLTXFMRHPTOA-QPJJXVBHSA-N	0	2	142.183	1.341	50	30		ADEALN
CCC=CN=Nc1nc(C)cc(=O)[nH]1	17779194	166061798	/nfs/dbraw/zinc/06/17/98/166061798.db2.gz	DMOPQZRNVVEDED-COBAKMAKSA-N	0	2	192.222	1.052	50	30		ADEALN
C=C(C)CN1N=C(C)CC1=O	5191913	166119953	/nfs/dbraw/zinc/11/99/53/166119953.db2.gz	LCXGMEAOOVTXIC-UHFFFAOYSA-N	0	2	152.197	1.171	50	30		ADEALN
C=C(C)CSc1nnc(C)c(=O)[nH]1	18101841	166125318	/nfs/dbraw/zinc/12/53/18/166125318.db2.gz	XPAPYCOHOHDJPP-UHFFFAOYSA-N	0	2	197.263	1.554	50	30		ADEALN
C=C(C)[C@H](CC#N)C/C(=N\O)C(C)=O	4729300	166130691	/nfs/dbraw/zinc/13/06/91/166130691.db2.gz	WMSBVOCKGRCGBO-UUOLZROSSA-N	0	2	194.234	1.902	50	30		ADEALN
C=CCn1sc(S)cc1=O	4182258	166180222	/nfs/dbraw/zinc/18/02/22/166180222.db2.gz	PHVHPLRDDUPBFP-UHFFFAOYSA-N	0	2	173.262	1.380	50	30		ADEALN
C=CCN1SC(=S)CC1=O	4182258	166180225	/nfs/dbraw/zinc/18/02/25/166180225.db2.gz	PHVHPLRDDUPBFP-UHFFFAOYSA-N	0	2	173.262	1.380	50	30		ADEALN
C=CCNc1n[nH]c(=S)o1	5668040	166194205	/nfs/dbraw/zinc/19/42/05/166194205.db2.gz	DOIOGDLUQVZCGO-UHFFFAOYSA-N	0	2	157.198	1.330	50	30		ADEALN
C=CCNc1[nH+]cccc1C(=O)[O-]	19844512	166194530	/nfs/dbraw/zinc/19/45/30/166194530.db2.gz	WDIHOHTUZOCWRQ-UHFFFAOYSA-N	0	2	178.191	1.378	50	30	in-vitro	ADEALN
C=CCOc1ccc[nH+]c1C(=O)[O-]	42394043	166196900	/nfs/dbraw/zinc/19/69/00/166196900.db2.gz	ALLGIKWUFVJOBH-UHFFFAOYSA-N	0	2	179.175	1.345	50	30	in-vitro	ADEALN
C=CCSc1nnc(C)c(=O)[nH]1	18187944	166198877	/nfs/dbraw/zinc/19/88/77/166198877.db2.gz	BWAQMHZNDIIZKW-UHFFFAOYSA-N	0	2	183.236	1.164	50	30		ADEALN
CC(=N\O)/C(=N\O)c1cccs1	18202457	166230464	/nfs/dbraw/zinc/23/04/64/166230464.db2.gz	FBDNKUAMGBUPNA-OCIXRKKMSA-N	0	2	184.220	1.777	50	30		ADEALN
CC(=O)C=C(O)c1ccc(C#N)cc1	101835529	166239095	/nfs/dbraw/zinc/23/90/95/166239095.db2.gz	XPPYFHIHQNTNHM-UHFFFAOYSA-N	0	2	187.198	1.720	50	30	in-vitro	ADEALN
CC(=O)N1C/C(=N\O)c2ccccc21	72433994	166258141	/nfs/dbraw/zinc/25/81/41/166258141.db2.gz	YRIHLUFLWVWVSO-PKNBQFBNSA-N	0	2	190.202	1.231	50	30		ADEALN
CC(=O)C1=C(C)C(C#N)C(=O)S1	4205824	166335351	/nfs/dbraw/zinc/33/53/51/166335351.db2.gz	ZGOZJDITBOCFPV-UHFFFAOYSA-N	0	2	181.216	1.836	50	30		ADEALN
CCN(C(=O)/C=N/O)c1ccccc1	71773167	167124946	/nfs/dbraw/zinc/12/49/46/167124946.db2.gz	CTWMBXRRTWYGHK-DHZHZOJOSA-N	0	2	192.218	1.500	50	30		ADEALN
CCNC(=S)NN=Cc1ccco1	5548575	167196138	/nfs/dbraw/zinc/19/61/38/167196138.db2.gz	SRSVSAGXHKFOOZ-POHAHGRESA-N	0	2	197.263	1.509	50	30		ADEALN
CCNC(=O)/C(=N\O)c1ccccc1	12650633	167233706	/nfs/dbraw/zinc/23/37/06/167233706.db2.gz	RRHULZISVJZEPF-XFXZXTDPSA-N	0	2	192.218	1.001	50	30		ADEALN
CCc1ccccc1NC(=O)/C=N/O	12416776	167751827	/nfs/dbraw/zinc/75/18/27/167751827.db2.gz	NHBQYDKOSSXFOC-YRNVUSSQSA-N	0	2	192.218	1.648	50	30		ADEALN
CO/C(=N\O)c1cccc([N+](=O)[O-])c1	12631988	168073555	/nfs/dbraw/zinc/07/35/55/168073555.db2.gz	XFAUFGPUALGSHY-HJWRWDBZSA-N	0	2	196.162	1.377	50	30		ADEALN
CO/C(=N\O)c1ccc([N+](=O)[O-])cc1	4681247	168074394	/nfs/dbraw/zinc/07/43/94/168074394.db2.gz	WSGDREMOUFKDEJ-HJWRWDBZSA-N	0	2	196.162	1.377	50	30		ADEALN
CO/C=N/C(=O)c1ccccc1O	95917759	168074869	/nfs/dbraw/zinc/07/48/69/168074869.db2.gz	PZHHJDXZNQZUSW-UXBLZVDNSA-N	0	2	179.175	1.207	50	30	in-vitro	ADEALN
COC(=O)/C(=N\O)c1ccccc1	33957324	168077022	/nfs/dbraw/zinc/07/70/22/168077022.db2.gz	LKVXRLSGZJUHDZ-NTMALXAHSA-N	0	2	179.175	1.038	50	30		ADEALN
COc1ccc(C(O)=CC=O)cc1	100487759	168244531	/nfs/dbraw/zinc/24/45/31/168244531.db2.gz	RERQKFGKHQZDHH-VOTSOKGWSA-N	0	2	178.187	1.950	50	30	in-vitro	ADEALN
COc1ccc(C(O)=C[N+](=O)[O-])cc1	100023551	168244623	/nfs/dbraw/zinc/24/46/23/168244623.db2.gz	KOQPBLSLOXRDCQ-UHFFFAOYSA-N	0	2	195.174	1.155	50	30		ADEALN
COc1ccc(C(=O)/C=N/O)cc1	16981642	168244888	/nfs/dbraw/zinc/24/48/88/168244888.db2.gz	LANIGOHQUOHJPR-UXBLZVDNSA-N	0	2	179.175	1.338	50	30		ADEALN
COc1ccc2c(c1)/C(=N\O)CCO2	41206143	168261018	/nfs/dbraw/zinc/26/10/18/168261018.db2.gz	KOFJBEHYDWRMNH-LUAWRHEFSA-N	0	2	193.202	1.656	50	30		ADEALN
COc1ccc2c(c1)C(=NO)CCO2	242547628	168262405	/nfs/dbraw/zinc/26/24/05/168262405.db2.gz	KOFJBEHYDWRMNH-UHFFFAOYSA-N	0	2	193.202	1.656	50	30		ADEALN
COc1cccc(NC(=O)/C=N/O)c1	17325598	168269330	/nfs/dbraw/zinc/26/93/30/168269330.db2.gz	FVZBWVYCQZIHAD-UXBLZVDNSA-N	0	2	194.190	1.094	50	30		ADEALN
COc1cccc(OC)c1/C=N/O	2583738	168271363	/nfs/dbraw/zinc/27/13/63/168271363.db2.gz	PFOQWBDLQYJOHM-UXBLZVDNSA-N	0	2	181.191	1.512	50	30	in-vitro	ADEALN
Cc1cc(C)cc(NC(=O)/C=N/O)c1	4218908	168744566	/nfs/dbraw/zinc/74/45/66/168744566.db2.gz	XEHVVWZVBJBGMB-IZZDOVSWSA-N	0	2	192.218	1.702	50	30		ADEALN
Cc1ccc(C)c(NC(=O)/C=N/O)c1	100491764	168804300	/nfs/dbraw/zinc/80/43/00/168804300.db2.gz	KNKJIFOQFOHKRI-IZZDOVSWSA-N	0	2	192.218	1.702	50	30		ADEALN
N#CCC(=O)COC1CCC1	77011690	169093168	/nfs/dbraw/zinc/09/31/68/169093168.db2.gz	WUXRHFGIHAVJAS-UHFFFAOYSA-N	0	2	153.181	1.038	50	30		ADEALN
N#CCC(=O)COCc1ccccc1	34336110	169093274	/nfs/dbraw/zinc/09/32/74/169093274.db2.gz	YSKQUFWFVBBDFD-UHFFFAOYSA-N	0	2	189.214	1.686	50	30		ADEALN
N#CCc1ccc(O)c([N+](=O)[O-])c1	34309602	169103411	/nfs/dbraw/zinc/10/34/11/169103411.db2.gz	AQYHTKGDJSKVFT-UHFFFAOYSA-N	0	2	178.147	1.366	50	30		ADEALN
N#Cc1cc(C=O)ccc1O	39061652	169115268	/nfs/dbraw/zinc/11/52/68/169115268.db2.gz	PWQHSYDCGDVARU-UHFFFAOYSA-N	0	2	147.133	1.076	50	30	in-vitro	ADEALN
N#Cc1c(S)[nH]sc1=S	5828094	169115613	/nfs/dbraw/zinc/11/56/13/169115613.db2.gz	LTQJEHXKCKJJSU-UHFFFAOYSA-N	0	2	174.275	1.592	50	30		ADEALN
N#Cc1cc(Br)c[nH]c1=O	12471472	169115738	/nfs/dbraw/zinc/11/57/38/169115738.db2.gz	SWTLLSLCDHXNIU-UHFFFAOYSA-N	0	2	199.007	1.009	50	30	in-vitro	ADEALN
N#Cc1cc(F)c(O)cc1F	39125668	169116397	/nfs/dbraw/zinc/11/63/97/169116397.db2.gz	JUMIREAGYDSCKO-UHFFFAOYSA-N	0	2	155.103	1.542	50	30	in-vitro	ADEALN
N#Cc1cc(F)c(O)c(F)c1	22001768	169116692	/nfs/dbraw/zinc/11/66/92/169116692.db2.gz	XZNZJDPPWWFJAL-UHFFFAOYSA-N	0	2	155.103	1.542	50	30	in-vitro	ADEALN
N#Cc1cc(Cl)c(C2CC2)[nH]c1=O	29753794	169117005	/nfs/dbraw/zinc/11/70/05/169117005.db2.gz	IJYDXVGPMQNYGX-UHFFFAOYSA-N	0	2	194.621	1.777	50	30		ADEALN
N#Cc1cc(Cl)c(O)cc1O	72219813	169117430	/nfs/dbraw/zinc/11/74/30/169117430.db2.gz	BWOMVRQNTHVTHF-UHFFFAOYSA-N	0	2	169.567	1.623	50	30		ADEALN
N#Cc1cc(O)ccc1[N+](=O)[O-]	19075455	169118208	/nfs/dbraw/zinc/11/82/08/169118208.db2.gz	IVDZYHBBWXCWGN-UHFFFAOYSA-N	0	2	164.120	1.172	50	30	in-vitro	ADEALN
N#Cc1ccc(-c2ccccn2)[nH]c1=O	127997	169119447	/nfs/dbraw/zinc/11/94/47/169119447.db2.gz	SYIROVGISVODAH-UHFFFAOYSA-N	0	2	197.197	1.721	50	30	in-vitro	ADEALN
N#Cc1ccc(C(F)(F)F)[nH]c1=O	16159652	169120012	/nfs/dbraw/zinc/12/00/12/169120012.db2.gz	DSSUGBUBVKFSPP-UHFFFAOYSA-N	0	2	188.108	1.678	50	30	in-vitro	ADEALN
N#Cc1ccc(-c2ccco2)[nH]c1=O	14982528	169120062	/nfs/dbraw/zinc/12/00/62/169120062.db2.gz	PQKKNEIVRPZRNA-UHFFFAOYSA-N	0	2	186.170	1.507	50	30	in-vitro	ADEALN
N#Cc1ccc(F)c(F)c1O	2586044	169121408	/nfs/dbraw/zinc/12/14/08/169121408.db2.gz	ZQTPRXJPZPHNAJ-UHFFFAOYSA-N	0	2	155.103	1.542	50	30	in-vitro	ADEALN
N#Cc1ccc(O)c(F)c1F	2562249	169122653	/nfs/dbraw/zinc/12/26/53/169122653.db2.gz	UIJJJWADIVZXNT-UHFFFAOYSA-N	0	2	155.103	1.542	50	30	in-vitro	ADEALN
N#Cc1ccc(O)c(F)c1	2558778	169122700	/nfs/dbraw/zinc/12/27/00/169122700.db2.gz	DPSSSDFTLVUJDH-UHFFFAOYSA-N	0	2	137.113	1.403	50	30	in-vitro	ADEALN
N#Cc1ccc(O)c(Cl)c1	2380632	169122767	/nfs/dbraw/zinc/12/27/67/169122767.db2.gz	CRYPJUOSZDQWJZ-UHFFFAOYSA-N	0	2	153.568	1.917	50	30	in-vitro	ADEALN
N#Cc1ccc(O)c(C#N)c1	39207487	169122887	/nfs/dbraw/zinc/12/28/87/169122887.db2.gz	QESYLFCJDFCRIT-UHFFFAOYSA-N	0	2	144.133	1.136	50	30		ADEALN
N#Cc1ccc(O)c(C=O)c1	95917760	169122971	/nfs/dbraw/zinc/12/29/71/169122971.db2.gz	PHIANFGZFLCRDV-UHFFFAOYSA-N	0	2	147.133	1.076	50	30	in-vitro	ADEALN
N#Cc1cccc(C#N)c1O	39207486	169124225	/nfs/dbraw/zinc/12/42/25/169124225.db2.gz	WZAIJYCWGMNGJW-UHFFFAOYSA-N	0	2	144.133	1.136	50	30		ADEALN
N#Cc1cccc(Cl)c1O	39234030	169125010	/nfs/dbraw/zinc/12/50/10/169125010.db2.gz	KAICFSLMBPZUME-UHFFFAOYSA-N	0	2	153.568	1.917	50	30	in-vitro	ADEALN
N#Cc1c[nH]c(=O)c(Br)c1	22995838	169128227	/nfs/dbraw/zinc/12/82/27/169128227.db2.gz	NCIBXYJEJGGUFF-UHFFFAOYSA-N	0	2	199.007	1.421	50	30	in-vitro	ADEALN
NC(N)N/N=C/CCC1CCCCC1	19326037	169168075	/nfs/dbraw/zinc/16/80/75/169168075.db2.gz	GYNZTVSLAPLAIE-MDWZMJQESA-N	0	2	198.314	1.123	50	30		ADEALN
O/N=C/c1nc2ccccc2o1	4603593	169313734	/nfs/dbraw/zinc/31/37/34/169313734.db2.gz	VVTQRZVUIOHZMQ-WEVVVXLNSA-N	0	2	162.148	1.636	50	30		ADEALN
O/N=C/c1cc(Cl)co1	257173107	169314215	/nfs/dbraw/zinc/31/42/15/169314215.db2.gz	CTCLTHLPSFPLCK-FARCUNLSSA-N	0	2	145.545	1.741	50	30		ADEALN
O/N=C1/CCOc2ccc(F)cc21	41201533	169314326	/nfs/dbraw/zinc/31/43/26/169314326.db2.gz	OOCJVKPPHVLPIM-FLIBITNWSA-N	0	2	181.166	1.787	50	30		ADEALN
O/N=C1/CCOc2c(F)cccc21	100546969	169314349	/nfs/dbraw/zinc/31/43/49/169314349.db2.gz	OFOMMTJRFCSXNT-FLIBITNWSA-N	0	2	181.166	1.787	50	30		ADEALN
O/N=C/c1ccc(Cl)o1	12759560	169314486	/nfs/dbraw/zinc/31/44/86/169314486.db2.gz	DWNXGCUVZQYERY-XVNBXDOJSA-N	0	2	145.545	1.741	50	30	in-vitro	ADEALN
O/N=C/c1cnc(Cl)s1	100326444	169314562	/nfs/dbraw/zinc/31/45/62/169314562.db2.gz	XRCSXPRUVFLEDY-FARCUNLSSA-N	0	2	162.601	1.605	50	30		ADEALN
O/N=C\C(=N\O)c1ccccc1	18062507	169315020	/nfs/dbraw/zinc/31/50/20/169315020.db2.gz	MLXJSLOEWNSWKU-PTKGMRGESA-N	0	2	164.164	1.325	50	30		ADEALN
O=C(/C=N/O)c1ccccc1	100004181	169316309	/nfs/dbraw/zinc/31/63/09/169316309.db2.gz	MLNKXLRYCLKJSS-RMKNXTFCSA-N	0	2	149.149	1.329	50	30		ADEALN
O=C(/C=N/O)Nc1ccccc1	5933783	169316393	/nfs/dbraw/zinc/31/63/93/169316393.db2.gz	UFNDNNCDEFJCHU-RMKNXTFCSA-N	0	2	164.164	1.085	50	30		ADEALN
O=C(/C=N/O)c1ccc(Cl)cc1	331691	169316647	/nfs/dbraw/zinc/31/66/47/169316647.db2.gz	HSTDHICJRITDGJ-BJMVGYQFSA-N	0	2	183.594	1.983	50	30		ADEALN
O=C(C=NO)Nc1ccccc1	253529449	169317381	/nfs/dbraw/zinc/31/73/81/169317381.db2.gz	UFNDNNCDEFJCHU-UHFFFAOYSA-N	0	2	164.164	1.085	50	30		ADEALN
O=[N+]([O-])C=C(O)c1ccccc1	100036108	169322820	/nfs/dbraw/zinc/32/28/20/169322820.db2.gz	JTWHVBNYYWFXSI-UHFFFAOYSA-N	0	2	165.148	1.146	50	30	in-vitro	ADEALN
O=C1CCCC(=O)C1Cl	4262620	169370794	/nfs/dbraw/zinc/37/07/94/169370794.db2.gz	ZJPMFCHLKVIZRG-UHFFFAOYSA-N	0	2	146.573	1.748	50	30		ADEALN
O=C1Nc2c(Cl)cccc2/C1=N/O	17287846	169389203	/nfs/dbraw/zinc/38/92/03/169389203.db2.gz	VLJKMKIXXGNILV-UHFFFAOYSA-N	0	2	196.593	1.470	50	30		ADEALN
O=C1Nc2ccc(Cl)cc2/C1=N/O	100094643	169389981	/nfs/dbraw/zinc/38/99/81/169389981.db2.gz	ILCHDUWPANLREO-UHFFFAOYSA-N	0	2	196.593	1.470	50	30		ADEALN
O=[N+]([O-])c1ccc(/C=N/O)s1	18285214	169413319	/nfs/dbraw/zinc/41/33/19/169413319.db2.gz	ZALKCPUREQGXCK-ZZXKWVIFSA-N	0	2	172.165	1.464	50	30		ADEALN
O=[N+]([O-])c1cccc(/C=N/O)c1	18173464	169414573	/nfs/dbraw/zinc/41/45/73/169414573.db2.gz	GQMMRLBWXCGBEV-VMPITWQZSA-N	0	2	166.136	1.403	50	30	in-vitro	ADEALN
N#Cc1ccc([N+](=O)[O-])cc1O	1727636	171002385	/nfs/dbraw/zinc/00/23/85/171002385.db2.gz	DZNPHVPBCNZVGW-UHFFFAOYSA-N	0	2	164.120	1.172	50	30	in-vitro	ADEALN
N#Cc1c(F)cc(O)cc1F	2243358	171004885	/nfs/dbraw/zinc/00/48/85/171004885.db2.gz	KEIYYIGMDPTAPL-UHFFFAOYSA-N	0	2	155.103	1.542	50	30	in-vitro	ADEALN
N#C/C(=N\[O-])c1[nH]c2ccccc2[nH+]1	3866060	171010142	/nfs/dbraw/zinc/01/01/42/171010142.db2.gz	ISXHVGIAEHZKKT-MDWZMJQESA-N	0	2	186.174	1.265	50	30		ADEALN
N#CC(=N[O-])c1[nH]c2ccccc2[nH+]1	3866060	171010144	/nfs/dbraw/zinc/01/01/44/171010144.db2.gz	ISXHVGIAEHZKKT-MDWZMJQESA-N	0	2	186.174	1.265	50	30		ADEALN
C[S+](C)c1ccc(O)cc1[O-]	4255614	171011957	/nfs/dbraw/zinc/01/19/57/171011957.db2.gz	IXTGMCXKLQDXBE-UHFFFAOYSA-O	0	2	171.241	1.335	50	30		ADEALN
C=C(C)[C@@H](CC#N)C/C(=N\O)C(C)=O	4729297	171013831	/nfs/dbraw/zinc/01/38/31/171013831.db2.gz	WMSBVOCKGRCGBO-QTLFRQQHSA-N	0	2	194.234	1.902	50	30		ADEALN
O/N=C(/O)c1ccccc1O	18169763	171032927	/nfs/dbraw/zinc/03/29/27/171032927.db2.gz	HBROZNQEVUILML-UHFFFAOYSA-N	0	2	153.137	1.086	50	30	in-vivo	ADEALN
Cc1ccccc1NC(=O)/C=N/O	18166025	171033076	/nfs/dbraw/zinc/03/30/76/171033076.db2.gz	XLFBDBCQQNVKHU-UXBLZVDNSA-N	0	2	178.191	1.394	50	30		ADEALN
O=[N+]([O-])c1cc(/C=N/O)ccc1O	33903154	171052090	/nfs/dbraw/zinc/05/20/90/171052090.db2.gz	HKAOGVGRPYOBEJ-XBXARRHUSA-N	0	2	182.135	1.109	50	30		ADEALN
N#CCC(=O)c1nccs1	40448172	171081154	/nfs/dbraw/zinc/08/11/54/171081154.db2.gz	MNZIAUBXQIDFJH-UHFFFAOYSA-N	0	2	152.178	1.239	50	30	in-vitro	ADEALN
N#Cc1nc2c(O)cc(O)cc2s1	45238076	171092357	/nfs/dbraw/zinc/09/23/57/171092357.db2.gz	MAPITXHLIVXDRV-UHFFFAOYSA-N	0	2	192.199	1.579	50	30		ADEALN
N#Cc1nc(-c2ccccn2)[nH]c1C#N	72284500	171111187	/nfs/dbraw/zinc/11/11/87/171111187.db2.gz	XSXUDMLQOPCLAW-UHFFFAOYSA-N	0	2	195.185	1.215	50	30		ADEALN
N#Cc1c(O)cc(F)cc1F	75926727	171115876	/nfs/dbraw/zinc/11/58/76/171115876.db2.gz	JFDPPOHMSFGSLN-UHFFFAOYSA-N	0	2	155.103	1.542	50	30	in-vitro	ADEALN
Cc1ccc2[nH]cc(C#N)c(=O)c2n1	82164583	171121805	/nfs/dbraw/zinc/12/18/05/171121805.db2.gz	CQFGDEVOZGHSPR-UHFFFAOYSA-N	0	2	185.186	1.103	50	30		ADEALN
N#Cc1ncc(Cl)cc1O	96028535	171141092	/nfs/dbraw/zinc/14/10/92/171141092.db2.gz	QALIPPDQWVRUEV-UHFFFAOYSA-N	0	2	154.556	1.312	50	30		ADEALN
O/N=C(\C=N\O)c1ccccc1	100210784	171144314	/nfs/dbraw/zinc/14/43/14/171144314.db2.gz	MLXJSLOEWNSWKU-OAMUUVBCSA-N	0	2	164.164	1.325	50	30		ADEALN
O=CC=C(O)c1ccccc1	100471834	171144923	/nfs/dbraw/zinc/14/49/23/171144923.db2.gz	KZHCVYMQWVJNEY-VOTSOKGWSA-N	0	2	148.161	1.941	50	30		ADEALN
N#Cc1n[nH]c2ccnc(Cl)c12	261507606	171188455	/nfs/dbraw/zinc/18/84/55/171188455.db2.gz	KEBCIBPEOZSYQL-UHFFFAOYSA-N	0	2	178.582	1.483	50	30		ADEALN
CCc1ccc(NC(=O)/C=N/O)cc1	32437	342924072	/nfs/dbraw/zinc/92/40/72/342924072.db2.gz	NNFBHWYCGXMTCC-YRNVUSSQSA-N	0	2	192.218	1.648	50	30		ADEALN
Cc1ccc(NC(=O)/C=N/O)c(C)c1	191632	342931244	/nfs/dbraw/zinc/93/12/44/342931244.db2.gz	KTGCMUQPJNTITO-IZZDOVSWSA-N	0	2	192.218	1.702	50	30		ADEALN
N#CC(C#N)CC(=O)c1ccccc1	1395554	342944929	/nfs/dbraw/zinc/94/49/29/342944929.db2.gz	BLBGMYNEAJGTIY-UHFFFAOYSA-N	0	2	184.198	1.923	50	30	in-vitro	ADEALN
CNC(=S)NN=Cc1ccco1	4483071	342991759	/nfs/dbraw/zinc/99/17/59/342991759.db2.gz	HYXWOVSEEKCMOC-UITAMQMPSA-N	0	2	183.236	1.119	50	30		ADEALN
Cc1cccc2c1N(C)C(=O)/C2=N\O	5730766	343007259	/nfs/dbraw/zinc/00/72/59/343007259.db2.gz	VKMGQUIACZECDJ-FLIBITNWSA-N	0	2	190.202	1.150	50	30		ADEALN
CCc1ccc2c(c1)/C(=N\O)C(=O)N2	5908956	343009552	/nfs/dbraw/zinc/00/95/52/343009552.db2.gz	SDZOZLOPONJNBA-UHFFFAOYSA-N	0	2	190.202	1.379	50	30		ADEALN
Cc1cccc(NC(=O)/C=N/O)c1	12416773	343030900	/nfs/dbraw/zinc/03/09/00/343030900.db2.gz	RWYOYTAQGHQVHA-UXBLZVDNSA-N	0	2	178.191	1.394	50	30		ADEALN
Cc1cc(C)c2c(c1)/C(=N/O)C(=O)N2	12504659	343031400	/nfs/dbraw/zinc/03/14/00/343031400.db2.gz	XCDUYNWGWZMUHZ-UHFFFAOYSA-N	0	2	190.202	1.434	50	30		ADEALN
Cc1[nH]c(=O)c(C#N)c(C)c1Cl	13467735	343035353	/nfs/dbraw/zinc/03/53/53/343035353.db2.gz	CEIUMKPKEXHJEN-UHFFFAOYSA-N	0	2	182.610	1.517	50	30	in-vitro	ADEALN
Cc1ccc(NC(=O)/C=N/O)cc1C	14983343	343040642	/nfs/dbraw/zinc/04/06/42/343040642.db2.gz	WDWMUOGEOATZNF-IZZDOVSWSA-N	0	2	192.218	1.702	50	30		ADEALN
Cc1ccc2c(c1)/C(=N/O)C(=O)N2	16121461	343043248	/nfs/dbraw/zinc/04/32/48/343043248.db2.gz	CLCPDOODLNLAPB-UHFFFAOYSA-N	0	2	176.175	1.125	50	30		ADEALN
Cc1ccc(/C(=N\O)C(C)(C)NO)o1	16134045	343043437	/nfs/dbraw/zinc/04/34/37/343043437.db2.gz	VWRRFEJYAQJLNM-CSKARUKUSA-N	0	2	198.222	1.524	50	30		ADEALN
Cc1ccc2c(c1C)NC(=O)/C2=N\O	17287862	343046387	/nfs/dbraw/zinc/04/63/87/343046387.db2.gz	OIKFZVUNSNWSAD-UHFFFAOYSA-N	0	2	190.202	1.434	50	30		ADEALN
Cc1cccc2c1NC(=O)/C2=N\O	17719565	343047203	/nfs/dbraw/zinc/04/72/03/343047203.db2.gz	ABYOCIIPFCSZNI-UHFFFAOYSA-N	0	2	176.175	1.125	50	30		ADEALN
Cc1ccc(NC(=O)/C=N/O)cc1	18254961	343048391	/nfs/dbraw/zinc/04/83/91/343048391.db2.gz	AEWRKRLVPROQRN-UXBLZVDNSA-N	0	2	178.191	1.394	50	30	in-vitro	ADEALN
Cc1[nH]c(=O)c(C#N)cc1Cl	75557189	343577936	/nfs/dbraw/zinc/57/79/36/343577936.db2.gz	IEEIIJDVMMNPDI-UHFFFAOYSA-N	0	2	168.583	1.208	50	30	in-vitro	ADEALN
Cc1cc(Cl)c(C#N)c(=O)[nH]1	82401687	343601245	/nfs/dbraw/zinc/60/12/45/343601245.db2.gz	SAPSRQJMZHFDOW-UHFFFAOYSA-N	0	2	168.583	1.208	50	30	in-vitro	ADEALN
CCc1ccc(NC(=O)/C=N\O)cc1	100094728	343710945	/nfs/dbraw/zinc/71/09/45/343710945.db2.gz	NNFBHWYCGXMTCC-XFFZJAGNSA-N	0	2	192.218	1.648	50	30		ADEALN
O=CC=C(O)c1ccccc1	100365672	343715951	/nfs/dbraw/zinc/71/59/51/343715951.db2.gz	KZHCVYMQWVJNEY-SREVYHEPSA-N	0	2	148.161	1.941	50	30		ADEALN
O=C(C=CO)C1CC1	100604100	343718969	/nfs/dbraw/zinc/71/89/69/343718969.db2.gz	CAVBDEMWJZOJQI-ONEGZZNKSA-N	0	2	112.128	1.037	50	30		ADEALN
CCCC(=O)c1c(O)cc(C)oc1=O	100661229	343719816	/nfs/dbraw/zinc/71/98/16/343719816.db2.gz	ZBZPXCSVZBFCKW-SECBINFHSA-N	0	2	196.202	1.002	50	30		ADEALN
Cc1ccc(/C(=N/O)C(C)(C)NO)o1	100680581	343719825	/nfs/dbraw/zinc/71/98/25/343719825.db2.gz	VWRRFEJYAQJLNM-NTMALXAHSA-N	0	2	198.222	1.524	50	30		ADEALN
O=C1CCCC(=O)C1F	143665070	344021143	/nfs/dbraw/zinc/02/11/43/344021143.db2.gz	YQFCKOVKRFVTAQ-UHFFFAOYSA-N	0	2	130.118	1.479	50	30		ADEALN
Cc1cc([N+](=O)[O-])cc(/C=N/O)c1O	216770685	344399017	/nfs/dbraw/zinc/39/90/17/344399017.db2.gz	INYDYYWNTIOENO-RUDMXATFSA-N	0	2	196.162	1.417	50	30		ADEALN
N#Cc1cc(Br)c[nH]c1=O	222151002	344449777	/nfs/dbraw/zinc/44/97/77/344449777.db2.gz	WDBHNHKFISPCJF-SCSAIBSYSA-N	0	2	199.007	1.016	50	30		ADEALN
N#Cc1cc(Br)c[nH]c1=O	222150937	344449848	/nfs/dbraw/zinc/44/98/48/344449848.db2.gz	WDBHNHKFISPCJF-BYPYZUCNSA-N	0	2	199.007	1.016	50	30		ADEALN
Cc1cccc(NC(=O)C=NO)c1C	254303700	344935289	/nfs/dbraw/zinc/93/52/89/344935289.db2.gz	PRPGCAGEBHARKN-UHFFFAOYSA-N	0	2	192.218	1.702	50	30		ADEALN
COC(=O)[C@@H](C=O)c1ccccc1F	601008709	346918073	/nfs/dbraw/zinc/91/80/73/346918073.db2.gz	YGPIWPCHSUOSLM-QMMMGPOBSA-N	0	2	196.177	1.281	50	30		ADEALN
COC(=O)[C@H](C=O)c1ccccc1F	601008708	346918274	/nfs/dbraw/zinc/91/82/74/346918274.db2.gz	YGPIWPCHSUOSLM-MRVPVSSYSA-N	0	2	196.177	1.281	50	30		ADEALN
CC(C)(O)/C(=N\O)c1cccs1	17118310	351382784	/nfs/dbraw/zinc/38/27/84/351382784.db2.gz	VVVLZUIOCLZYGB-CLFYSBASSA-N	0	2	185.248	1.697	50	30		ADEALN
O=CC1=C(O)c2ccccc2CC1	36524799	351457497	/nfs/dbraw/zinc/45/74/97/351457497.db2.gz	UGOXYXBNKXBHAB-VIFPVBQESA-N	0	2	174.199	1.631	50	30		ADEALN
CCOc1nc(O)c(C#N)s1	90473319	351665523	/nfs/dbraw/zinc/66/55/23/351665523.db2.gz	PMGJBSHMCHYQKW-UHFFFAOYSA-N	0	2	170.193	1.119	50	30	in-vitro	ADEALN
CCN1C(=O)/C(=N\O)c2ccccc21	95201959	351670453	/nfs/dbraw/zinc/67/04/53/351670453.db2.gz	OPUVNDVXNQKCMG-LUAWRHEFSA-N	0	2	190.202	1.231	50	30		ADEALN
O=[N+]([O-])c1ccc(/C=N/O)cc1	100015059	351686892	/nfs/dbraw/zinc/68/68/92/351686892.db2.gz	WTLPAVBACRIHHC-VMPITWQZSA-N	0	2	166.136	1.403	50	30		ADEALN
Cc1ccc2c(c1)NC(=O)C2C=O	100057800	351688582	/nfs/dbraw/zinc/68/85/82/351688582.db2.gz	DMGZZKBQJHNTBD-QMMMGPOBSA-N	0	2	175.187	1.230	50	30	in-vitro	ADEALN
Cc1ccc2c(c1)NC(=O)[C@H]2C=O	100057800	351688589	/nfs/dbraw/zinc/68/85/89/351688589.db2.gz	DMGZZKBQJHNTBD-QMMMGPOBSA-N	0	2	175.187	1.230	50	30	in-vitro	ADEALN
Cc1ccc2c(c1)NC(=O)C2C=O	100057797	351688662	/nfs/dbraw/zinc/68/86/62/351688662.db2.gz	DMGZZKBQJHNTBD-MRVPVSSYSA-N	0	2	175.187	1.230	50	30	in-vitro	ADEALN
Cc1ccc2c(c1)NC(=O)[C@@H]2C=O	100057797	351688667	/nfs/dbraw/zinc/68/86/67/351688667.db2.gz	DMGZZKBQJHNTBD-MRVPVSSYSA-N	0	2	175.187	1.230	50	30	in-vitro	ADEALN
O=CC1=C(O)c2ccccc2CC1	100066585	351689141	/nfs/dbraw/zinc/68/91/41/351689141.db2.gz	UGOXYXBNKXBHAB-SECBINFHSA-N	0	2	174.199	1.631	50	30		ADEALN
O=[N+]([O-])c1cccc(/C=N\O)c1	100423610	351696184	/nfs/dbraw/zinc/69/61/84/351696184.db2.gz	GQMMRLBWXCGBEV-YVMONPNESA-N	0	2	166.136	1.403	50	30		ADEALN
ON=C1CCOc2ccc(F)cc21	242592245	351828377	/nfs/dbraw/zinc/82/83/77/351828377.db2.gz	OOCJVKPPHVLPIM-UHFFFAOYSA-N	0	2	181.166	1.787	50	30		ADEALN
ON=C1CCOc2c(F)cccc21	252586211	351840553	/nfs/dbraw/zinc/84/05/53/351840553.db2.gz	OFOMMTJRFCSXNT-UHFFFAOYSA-N	0	2	181.166	1.787	50	30		ADEALN
Cc1cc(=O)[nH]c(N=NCC(C)C)n1	254409031	351847012	/nfs/dbraw/zinc/84/70/12/351847012.db2.gz	TXSXLZCDJHTVGF-UHFFFAOYSA-N	0	2	194.238	1.544	50	30		ADEALN
Cc1ccc(NC(=O)C=NO)cc1	254876578	371737563	/nfs/dbraw/zinc/73/75/63/371737563.db2.gz	AEWRKRLVPROQRN-UHFFFAOYSA-N	0	2	178.191	1.394	50	30		ADEALN
Cc1cccc2c1/C(=N\O)C(=O)N2	44928734	409361800	/nfs/dbraw/zinc/36/18/00/409361800.db2.gz	GGSZAJSMPSBGSE-UHFFFAOYSA-N	0	2	176.175	1.125	50	30		ADEALN
Cc1ccc(C)c2c1NC(=O)/C2=N/O	108510862	409461250	/nfs/dbraw/zinc/46/12/50/409461250.db2.gz	YDCBCGWQSPDDNM-UHFFFAOYSA-N	0	2	190.202	1.434	50	30		ADEALN
CC(C)(C)C1=CC(=O)C(O)=CC1=O	34305520	572071395	/nfs/dbraw/zinc/07/13/95/572071395.db2.gz	IFYMQAQRSNSWJD-UHFFFAOYSA-N	0	2	180.203	1.553	50	30		ADEALN
CC(=O)/C(=N\O)C(C)C	16323427	519353351	/nfs/dbraw/zinc/35/33/51/519353351.db2.gz	KKWRXTVMYYRSMZ-SREVYHEPSA-N	0	2	129.159	1.062	50	30		ADEALN
N#Cc1ccc(O)cc1[N+](=O)[O-]	83138188	526667681	/nfs/dbraw/zinc/66/76/81/526667681.db2.gz	LQRAMXMRWNDIMB-UHFFFAOYSA-N	0	2	164.120	1.172	50	30		ADEALN