smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=[N+]([O-])N=C1N[C@@H](O)[C@H](O)N1Cc1ccc(Cl)nc1	ZINC000095777151	185027806	/nfs/dbraw/zinc/02/78/06/185027806.db2.gz	FBQNPJUFOLEYRF-YUMQZZPRSA-N	0	0	287.663	-0.675	1	30		CBEFRN
CCCO[C@@H]1C=C(C(=O)[O-])C[C@H](NC(N)=[NH2+])[C@H]1NC(C)=O	ZINC000004134493	169936670	/nfs/dbraw/zinc/93/66/70/169936670.db2.gz	JPGVNBPJSYNZSP-HBNTYKKESA-N	0	0	298.343	-0.657	1	30		CBEFRN
C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c1ncnc2N	ZINC000005832386	170144724	/nfs/dbraw/zinc/14/47/24/170144724.db2.gz	UDLQBJXBRLQCHJ-CIUDSAMLSA-N	0	0	261.285	-0.121	1	30		CBEFRN
C=C(C)[C@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@]41C	ZINC000007997795	170313046	/nfs/dbraw/zinc/31/30/46/170313046.db2.gz	PIMZUZSSNYHVCU-BRXYPGKMSA-N	0	0	292.287	-0.062	1	30		CBEFRN
C=C1C(=O)c2[nH]c(CO)c(CO)c2C(=O)C1N1CC1	ZINC000013558556	170562325	/nfs/dbraw/zinc/56/23/25/170562325.db2.gz	LMQOBBKMWZVGCO-UHFFFAOYSA-N	0	0	262.265	-0.032	1	30		CBEFRN
C#CC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000013558181	170562376	/nfs/dbraw/zinc/56/23/76/170562376.db2.gz	DMUADMSWONKZSD-WOUKDFQISA-N	0	0	275.268	-0.949	1	30		CBEFRN
Cc1cn([C@@H]2O[C@@H](CS)[C@H](O)[C@H]2F)c(=O)[nH]c1=O	ZINC000026390731	171482053	/nfs/dbraw/zinc/48/20/53/171482053.db2.gz	DGICAMRDPMRJEN-VOQBNFLRSA-N	0	0	276.289	-0.629	1	30		CBEFRN
CO/N=C/[C@@H]1C[C@@H](n2cnc3c2ncnc3N)[C@@H](O)[C@@H]1O	ZINC000028635974	171568141	/nfs/dbraw/zinc/56/81/41/171568141.db2.gz	QUNYTBNBCJPSEV-XKXDLNEHSA-N	0	0	292.299	-0.677	1	30		CBEFRN
N=C(N)NN=CC(=O)Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	ZINC000045201204	175327226	/nfs/dbraw/zinc/32/72/26/175327226.db2.gz	OQOBNNIJELPHTF-UUILKARUSA-N	0	0	295.215	-0.090	1	30		CBEFRN
Cc1ccc(S(=O)(=O)N=C(N)NC(N)=O)cc1	ZINC000045319742	175359055	/nfs/dbraw/zinc/35/90/55/175359055.db2.gz	MHKDPTOBHWKQCZ-UHFFFAOYSA-N	0	0	256.287	-0.129	1	30		CBEFRN
N#C[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1	ZINC000039205876	560081751	/nfs/dbraw/zinc/08/17/51/560081751.db2.gz	ZKSZEJFBGODIJW-OKDXSUHISA-N	0	0	295.291	-0.932	1	30	biogenic,in-vitro	CBEFRN
CSCC[C@H]([NH3+])C(=O)N[C@H](CS)C(=O)[O-]	ZINC000050026985	571765622	/nfs/dbraw/zinc/76/56/22/571765622.db2.gz	NDYNTQWSJLPEMK-NTSWFWBYSA-N	0	0	252.361	-0.434	1	30	endogenous,in-man	CBEFRN
C=C1C=C[C@]2([C@@H]3[C@H](O[C@@]2(C)O)C(=O)OC[C@@H]3C)[C@@H](O)[C@@H]1O	ZINC000014950053	571728564	/nfs/dbraw/zinc/72/85/64/571728564.db2.gz	JCKVAXRAVFAUJA-GJYVWFCGSA-N	0	0	296.319	-0.263	1	30	endogenous,in-man	CBEFRN
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N=C(N)N)C(=O)C2	ZINC000013808069	581093067	/nfs/dbraw/zinc/09/30/67/581093067.db2.gz	QUNACQFZAUTQJP-RDDDGLTNSA-N	0	0	273.358	-0.015	1	30		CBEFRN
CCCO[C@H]1CC(COC(C)=O)C(=O)[C@H](O)C1=O	ZINC000095561302	185009353	/nfs/dbraw/zinc/00/93/53/185009353.db2.gz	QHUCXEKHHIKOAJ-DLOVCJGASA-N	0	0	258.270	-0.424	1	30		CBEFRN
O=[N+]([O-])N=C1N[C@H](O)[C@H](O)N1Cc1ccc(Cl)nc1	ZINC000095777153	185028316	/nfs/dbraw/zinc/02/83/16/185028316.db2.gz	FBQNPJUFOLEYRF-SFYZADRCSA-N	0	0	287.663	-0.675	1	30		CBEFRN
C[C@@H](O)[C@H](C=O)O[C@@H](C=O)n1cnc2c1ncnc2N	ZINC000027410196	171516587	/nfs/dbraw/zinc/51/65/87/171516587.db2.gz	VHRKITOGRLSBJD-CSMHCCOUSA-N	0	0	279.256	-0.929	1	30		CBEFRN
CNc1ncnc2c1ncn2[C@H](C=O)C[C@H](C=O)CO	ZINC000027546428	171520282	/nfs/dbraw/zinc/52/02/82/171520282.db2.gz	ZJTUXEADCJCWOV-BDAKNGLRSA-N	0	0	277.284	-0.195	1	30		CBEFRN
C[C@H](OC[n+]1ccn(C)c1C=N[O-])[C@H](C)S(C)(=O)=O	ZINC000028768784	171574144	/nfs/dbraw/zinc/57/41/44/171574144.db2.gz	FERHPQHCIRWUDA-UWVGGRQHSA-O	0	0	290.365	-0.084	1	30		CBEFRN
NN1C=C(C(=O)[O-])C(=O)C2=CC(F)=C(C[NH3+])[C@@H](F)[C@H]21	ZINC000028868103	171578793	/nfs/dbraw/zinc/57/87/93/171578793.db2.gz	RFZIERCOYXLFBQ-BDAKNGLRSA-N	0	0	271.223	-0.458	1	30		CBEFRN
N[C@@H](C(=O)NO)C(=O)NCCCc1ccccc1	ZINC000035275518	172095655	/nfs/dbraw/zinc/09/56/55/172095655.db2.gz	GMSLRTKCCWZHSH-SNVBAGLBSA-N	0	0	251.286	-0.432	1	30		CBEFRN
COC(=O)CNC(=O)[C@@H](Cc1ccccc1)C(=O)NO	ZINC000036322575	172606198	/nfs/dbraw/zinc/60/61/98/172606198.db2.gz	UVHKRDPGHCZQRT-SNVBAGLBSA-N	0	0	280.280	-0.360	1	30		CBEFRN
CS(=O)(=O)On1c(=O)[nH]c2ccccc2c1=O	ZINC000040641126	174364327	/nfs/dbraw/zinc/36/43/27/174364327.db2.gz	UYCQDTNWHBWJKX-UHFFFAOYSA-N	0	0	256.239	-0.922	1	30		CBEFRN
C[C@@H](O)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NO	ZINC000072104766	176315714	/nfs/dbraw/zinc/31/57/14/176315714.db2.gz	HNYXEPOHWFMYNM-ZHAHWJHGSA-N	0	0	293.323	-0.928	1	30		CBEFRN
O[C@H]1[C@@H]2OC(Nc3ccccc3)=N[C@@H]2[C@H](O)[C@@H]1O	ZINC000026577233	581101947	/nfs/dbraw/zinc/10/19/47/581101947.db2.gz	KKMTTWOORXFHAR-ZKKRXERASA-N	0	0	250.254	-0.873	1	30		CBEFRN
CSCC[C@@H]([NH3+])C(=O)N[C@H](CS)C(=O)[O-]	ZINC000050027723	571768779	/nfs/dbraw/zinc/76/87/79/571768779.db2.gz	NDYNTQWSJLPEMK-PHDIDXHHSA-N	0	0	252.361	-0.434	1	30	endogenous,in-man	CBEFRN
C=CCc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	ZINC000059587803	290808756	/nfs/dbraw/zinc/80/87/56/290808756.db2.gz	BGWWYZXBGAKMRB-QMIVOQANSA-N	0	0	296.319	-0.406	1	30	biogenic,in-vitro	CBEFRN
N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc(N)c1	ZINC000169310689	188656606	/nfs/dbraw/zinc/65/66/06/188656606.db2.gz	LJJSDBXIIMKYCD-JTQLQIEISA-N	0	0	273.296	-0.092	1	30		CBEFRN
C=C[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)C[C@@H]1O	ZINC000005853214	170147383	/nfs/dbraw/zinc/14/73/83/170147383.db2.gz	NUDUIFFMUBEGGI-JVUFJMBOSA-N	0	0	253.258	-0.978	1	30		CBEFRN
CO[C@@H]1CS(=O)(=O)c2cc(C(=O)N=C(N)N)ccc21	ZINC000013555888	170561786	/nfs/dbraw/zinc/56/17/86/170561786.db2.gz	IYTDXAXRKQSXRA-MRVPVSSYSA-N	0	0	283.309	-0.425	1	30		CBEFRN
C[C@@H](O)[C@@H](C=O)O[C@@H](C=O)n1cnc2c1ncnc2N	ZINC000027410203	171516788	/nfs/dbraw/zinc/51/67/88/171516788.db2.gz	VHRKITOGRLSBJD-PRJMDXOYSA-N	0	0	279.256	-0.929	1	30		CBEFRN
Cc1cn([C@@H]2C[C@@H](CO)N(CCC#N)C2)c(=O)[nH]c1=O	ZINC000029465260	171599465	/nfs/dbraw/zinc/59/94/65/171599465.db2.gz	UKJWXYCQROIMCM-MNOVXSKESA-N	0	0	278.312	-0.634	1	30		CBEFRN
Cn1c2ncc3c(c2c(=O)n(C)c1=O)C(=O)C=CC3=O	ZINC000038314452	174139616	/nfs/dbraw/zinc/13/96/16/174139616.db2.gz	NIIGOLPNKWYMTF-UHFFFAOYSA-N	0	0	271.232	-0.433	1	30		CBEFRN
Cc1nc2c(c(=O)n(C)c(=O)n2C)c2c1C(=O)C=CC2=O	ZINC000040862604	174426085	/nfs/dbraw/zinc/42/60/85/174426085.db2.gz	UCMBSICEDUFKTK-UHFFFAOYSA-N	0	0	285.259	-0.124	1	30		CBEFRN
COC1=CC(=O)C2=C(CO[C@@H]3CC(=O)O[C@@H]23)C1=O	ZINC000043427337	175041561	/nfs/dbraw/zinc/04/15/61/175041561.db2.gz	FUPDXAGTWURYCO-PRHODGIISA-N	0	0	250.206	-0.321	1	30		CBEFRN
COC1=CC(=O)C2=C(CO[C@H]3CC(=O)O[C@@H]23)C1=O	ZINC000043427335	175041564	/nfs/dbraw/zinc/04/15/64/175041564.db2.gz	FUPDXAGTWURYCO-QPUJVOFHSA-N	0	0	250.206	-0.321	1	30		CBEFRN
C(O[C@@H]1CO[C@@H]2[C@H](OC[C@H]3CO3)CO[C@H]12)[C@H]1CO1	ZINC000073298932	176465969	/nfs/dbraw/zinc/46/59/69/176465969.db2.gz	JEBWAOITKHXCBF-PAUJSFGCSA-N	0	0	258.270	-0.648	1	30		CBEFRN
CCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000078456617	177343304	/nfs/dbraw/zinc/34/33/04/177343304.db2.gz	NIDYWHLDTIVRJT-BNDIWNMDSA-N	0	0	278.345	-0.227	1	30	in-vitro	CBEFRN
CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CS)C(N)=O	ZINC000049110114	519819557	/nfs/dbraw/zinc/81/95/57/519819557.db2.gz	CNSCXBUHNIXEGK-WPRPVWTQSA-N	0	0	287.385	-0.467	1	30		CBEFRN
CN(CC(=O)[C@@H](N)C(=O)NO)Cc1ccccc1	ZINC000052971595	522533283	/nfs/dbraw/zinc/53/32/83/522533283.db2.gz	KZYQINWFAVKLFG-LLVKDONJSA-N	0	0	251.286	-0.480	1	30		CBEFRN
C=C(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)[C@H]3O[C@H]3[C@@]3(CO3)[C@]1(C)[C@@H]2O	ZINC000095098767	560062892	/nfs/dbraw/zinc/06/28/92/560062892.db2.gz	CCAZWUJBLXKBAY-SHDYCOSSSA-N	0	0	294.303	-0.618	1	30	biogenic,in-vitro	CBEFRN
O=[N+]([O-])N=C1N[C@@H](O)[C@@H](O)N1Cc1ccc(Cl)nc1	ZINC000095777150	185028107	/nfs/dbraw/zinc/02/81/07/185028107.db2.gz	FBQNPJUFOLEYRF-JGVFFNPUSA-N	0	0	287.663	-0.675	1	30		CBEFRN
O=C1c2c(O)ccc(O)c2C(=O)C2=C1C[C@H](O)[C@H](O)[C@@H]2O	ZINC000005663109	170124910	/nfs/dbraw/zinc/12/49/10/170124910.db2.gz	RXSZUVQJEAVKRW-ATMGAIRJSA-N	0	0	292.243	-0.740	1	30		CBEFRN
OC[C@@H]1[C@H](O)[C@@H](O)[C@@H]2OC(Nc3ccccc3)=N[C@@H]12	ZINC000026579831	171494117	/nfs/dbraw/zinc/49/41/17/171494117.db2.gz	HVHMVEURTGZSLQ-KKJSVHSVSA-N	0	0	264.281	-0.625	1	30		CBEFRN
C=C1[C@@H](O)[C@@H](CO)O[C@H]1n1cc(Cl)c(N)nc1=O	ZINC000027899614	171537196	/nfs/dbraw/zinc/53/71/96/171537196.db2.gz	AIVMOZPINSJJET-ZXFLCMHBSA-N	0	0	273.676	-0.714	1	30		CBEFRN
C[C@H](CS(C)(=O)=O)OC[n+]1ccn(C)c1C=N[O-]	ZINC000028769277	171574316	/nfs/dbraw/zinc/57/43/16/171574316.db2.gz	RZTPNYHCONRYAG-SECBINFHSA-O	0	0	276.338	-0.472	1	30		CBEFRN
Cc1cn([C@H]2C[C@H](O)[C@@](C#N)(CO)S2)c(=O)[nH]c1=O	ZINC000029132959	171587646	/nfs/dbraw/zinc/58/76/46/171587646.db2.gz	MKDUISXGNKFKCM-VAOFZXAKSA-N	0	0	283.309	-0.904	1	30		CBEFRN
CN(CCCNC(=O)[C@H](N)C(=O)NO)c1ccccc1	ZINC000035273466	172093739	/nfs/dbraw/zinc/09/37/39/172093739.db2.gz	JFXBNWLVOLGYFV-NSHDSACASA-N	0	0	280.328	-0.538	1	30		CBEFRN
N[C@H](C(=O)NO)C(=O)NCCCc1ccccc1	ZINC000035275514	172095493	/nfs/dbraw/zinc/09/54/93/172095493.db2.gz	GMSLRTKCCWZHSH-JTQLQIEISA-N	0	0	251.286	-0.432	1	30		CBEFRN
Cc1ccc2c(n1)C(=O)C1=C(C2=O)S(=O)(=O)CCN1	ZINC000035786229	172417114	/nfs/dbraw/zinc/41/71/14/172417114.db2.gz	IZEQPDNVEAYFOO-UHFFFAOYSA-N	0	0	278.289	-0.001	1	30		CBEFRN
CCCCCCCO[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O	ZINC000043511434	175060189	/nfs/dbraw/zinc/06/01/89/175060189.db2.gz	NAKDRVYGENHSJD-NJMOYASZSA-N	0	0	278.345	-0.227	1	30		CBEFRN
C[N+](C)(C)[C@@H](CCc1ncc(C[C@H]([NH3+])C(=O)[O-])[nH]1)C(=O)[O-]	ZINC000013532408	560218832	/nfs/dbraw/zinc/21/88/32/560218832.db2.gz	CBQVLMCHMFGPMX-UWVGGRQHSA-O	0	0	299.351	-0.544	1	30	in-vitro	CBEFRN
C=C[C@@H](CCCCC)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000014616874	571716399	/nfs/dbraw/zinc/71/63/99/571716399.db2.gz	MPSRBJBPHXIOFN-GHEKHTLGSA-N	0	0	290.356	-0.062	1	30	endogenous,in-man	CBEFRN
O[C@H]1[C@H](O)[C@H](O)[C@@H]2OC(Nc3ccccc3)=N[C@@H]12	ZINC000034084037	581102005	/nfs/dbraw/zinc/10/20/05/581102005.db2.gz	KKMTTWOORXFHAR-HPENLJRUSA-N	0	0	250.254	-0.873	1	30		CBEFRN
C#C[C@]12O[C@H]3OC[C@H]4C(=O)O[C@H](C[C@@]4(C)[C@@H]1C3=O)[C@]2(C)O	ZINC000096921438	185131462	/nfs/dbraw/zinc/13/14/62/185131462.db2.gz	ZBCDMPMAOWAYKS-GRDQMADLSA-N	0	0	292.287	-0.367	1	30		CBEFRN
CSCC[C@@H]([NH3+])C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000050027708	571768756	/nfs/dbraw/zinc/76/87/56/571768756.db2.gz	NDYNTQWSJLPEMK-RITPCOANSA-N	0	0	252.361	-0.434	1	30	endogenous,in-man	CBEFRN
CC1C[C@@H]2O[C@@H]3[C@@H](O)C[C@@](C)([C@@]34CO4)[C@@]2(CO)C(=O)C1=O	ZINC000100257325	290809357	/nfs/dbraw/zinc/80/93/57/290809357.db2.gz	LINOMUASTDIRTM-MCYFKAFPSA-N	0	0	296.319	-0.838	1	30	endogenous,in-man	CBEFRN
CS(=O)(=O)c1cc(C(=O)N=C(N)N)c(N)cc1Cl	ZINC000013763041	170590072	/nfs/dbraw/zinc/59/00/72/170590072.db2.gz	OSZHJMGBWHFZBM-UHFFFAOYSA-N	0	0	290.732	-0.261	1	30		CBEFRN
N[C@H](C(=O)NO)C(=O)NCCCCc1ccccc1	ZINC000035273448	172093267	/nfs/dbraw/zinc/09/32/67/172093267.db2.gz	ZSXFMWCDWNFGAH-NSHDSACASA-N	0	0	265.313	-0.042	1	30		CBEFRN
CN(CCCNC(=O)[C@@H](N)C(=O)NO)c1ccccc1	ZINC000035273470	172093350	/nfs/dbraw/zinc/09/33/50/172093350.db2.gz	JFXBNWLVOLGYFV-LLVKDONJSA-N	0	0	280.328	-0.538	1	30		CBEFRN
CC(=O)N1C[C@@H](NC(=O)c2cccnc2)C[C@H]1C(=O)NO	ZINC000040408687	174254275	/nfs/dbraw/zinc/25/42/75/174254275.db2.gz	LZVWNHAIDYLKHC-QWRGUYRKSA-N	0	0	292.295	-0.694	1	30		CBEFRN
C#CCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO	ZINC000040981048	174445383	/nfs/dbraw/zinc/44/53/83/174445383.db2.gz	YBFWXNWDSCZAKQ-LBPRGKRZSA-N	0	0	284.356	-0.598	1	30		CBEFRN
Cc1cn([C@H]2C[C@H](O)[C@@H](CCC#N)O2)c(=O)[nH]c1=O	ZINC000095593163	185014237	/nfs/dbraw/zinc/01/42/37/185014237.db2.gz	JQHHUQNGWSTPFX-IVZWLZJFSA-N	0	0	265.269	-0.203	1	30		CBEFRN
C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cc(C)c(=O)[nH]c1=O	ZINC000006521139	170209515	/nfs/dbraw/zinc/20/95/15/170209515.db2.gz	GKEUYUMNUHFMKU-GUBZILKMSA-N	0	0	252.270	-0.685	1	30		CBEFRN
N#Cc1cn([C@@H]2O[C@@H](CO)C[C@@H]2O)c2ncnc(N)c12	ZINC000027408565	171516183	/nfs/dbraw/zinc/51/61/83/171516183.db2.gz	RPMDXDLDOWMAQZ-RGNHYFCHSA-N	0	0	275.268	-0.474	1	30		CBEFRN
C#C/C=C\[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000033504728	171808736	/nfs/dbraw/zinc/80/87/36/171808736.db2.gz	NORAQAPAOWOYPL-WANWATDWSA-N	0	0	287.279	-0.783	1	30		CBEFRN
N[C@@H](C(=O)NO)C(=O)NCc1ccc(Cl)cc1	ZINC000035272852	172093419	/nfs/dbraw/zinc/09/34/19/172093419.db2.gz	OGTJYIPAKYEFNR-MRVPVSSYSA-N	0	0	257.677	-0.211	1	30	in-vivo	CBEFRN
N[C@@H](C(=O)NO)C(=O)N1CCN(Cc2ccccc2)CC1	ZINC000035276558	172096899	/nfs/dbraw/zinc/09/68/99/172096899.db2.gz	DPEPGIIIIVDNPZ-LBPRGKRZSA-N	0	0	292.339	-0.837	1	30		CBEFRN
C=C1C2=C(C(=O)C(=C)C(OC)C2=O)N2C[C@@H]3N[C@@H]3[C@]12O	ZINC000043938689	175126207	/nfs/dbraw/zinc/12/62/07/175126207.db2.gz	BRNBVNIZRNUFFJ-HNWMMTHTSA-N	0	0	274.276	-0.773	1	30		CBEFRN
C=C[C@H](CCCCC)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000014616875	571716356	/nfs/dbraw/zinc/71/63/56/571716356.db2.gz	MPSRBJBPHXIOFN-FDFVQJQPSA-N	0	0	290.356	-0.062	1	30	endogenous,in-man	CBEFRN
[NH3+][C@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000050027508	571767617	/nfs/dbraw/zinc/76/76/17/571767617.db2.gz	DSTWKJOBKSMVCV-ZJUUUORDSA-N	0	0	284.337	-0.239	1	30	endogenous,in-man	CBEFRN
[NH3+][C@@H](CS)C(=O)NC(Cc1c[nH]cn1)C(=O)[O-]	ZINC000100386281	574417527	/nfs/dbraw/zinc/41/75/27/574417527.db2.gz	LNLRTMPJYCTNHX-LURJTMIESA-N	0	0	258.303	-0.389	1	30	endogenous,in-vitro	CBEFRN
C#Cc1cn([C@@H]2C=C(CO)[C@@H](O)[C@H]2O)c2ncnc(C)c12	ZINC000095562695	185008989	/nfs/dbraw/zinc/00/89/89/185008989.db2.gz	BBQGIUJJCQYQCP-BNOWGMLFSA-N	0	0	285.303	-0.084	1	30		CBEFRN
Cc1cc(F)c(S(C)(=O)=O)cc1C(=O)N=C(N)N	ZINC000003946343	169925884	/nfs/dbraw/zinc/92/58/84/169925884.db2.gz	IFCXSOAGVXFIJI-UHFFFAOYSA-N	0	0	273.289	-0.049	1	30		CBEFRN
C#C/C=C/[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000005826847	170144330	/nfs/dbraw/zinc/14/43/30/170144330.db2.gz	NORAQAPAOWOYPL-HRGCFXOXSA-N	0	0	287.279	-0.783	1	30		CBEFRN
Cc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)CCCO2	ZINC000013555892	170561551	/nfs/dbraw/zinc/56/15/51/170561551.db2.gz	WBVXMKGCKDCIQJ-UHFFFAOYSA-N	0	0	297.336	-0.035	1	30		CBEFRN
Cn1cc[n+](COC[n+]2ccn(C)c2/C=N/[O-])c1/C=N/[O-]	ZINC000027556498	171521205	/nfs/dbraw/zinc/52/12/05/171521205.db2.gz	AYARUBQRJJYGCJ-UHFFFAOYSA-P	0	0	294.315	-0.813	1	30		CBEFRN
C=C1[C@@H](O)[C@@H](CO)O[C@@H]1n1cc(Cl)c(N)nc1=O	ZINC000027899617	171537324	/nfs/dbraw/zinc/53/73/24/171537324.db2.gz	AIVMOZPINSJJET-BHNWBGBOSA-N	0	0	273.676	-0.714	1	30		CBEFRN
[N-]=[N+]=Nc1ccnc2c1cnn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000034126073	171832186	/nfs/dbraw/zinc/83/21/86/171832186.db2.gz	AXRYKVYYIZUHBM-CDLYGTGVSA-N	0	0	292.255	-0.015	1	30		CBEFRN
COC1=CC(=O)C2=C(CO[C@H]3CC(=O)O[C@H]23)C1=O	ZINC000043427331	175041491	/nfs/dbraw/zinc/04/14/91/175041491.db2.gz	FUPDXAGTWURYCO-UFBFGSQYSA-N	0	0	250.206	-0.321	1	30		CBEFRN
CO[C@@]1(C)O[C@@](N)(OC)[C@]2(C#N)C(C#N)(C#N)[C@@]21C(C)=O	ZINC000033744465	294165932	/nfs/dbraw/zinc/16/59/32/294165932.db2.gz	YUMLMQIZNPGHNN-RYDUCSDGSA-N	0	0	290.279	-0.229	2	30		CBEFRN
C#C/C=C/[C@H]1O[C@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000049031912	518237243	/nfs/dbraw/zinc/23/72/43/518237243.db2.gz	NORAQAPAOWOYPL-AFJMEEBASA-N	0	0	287.279	-0.783	1	30		CBEFRN
C#CCN1C=C(C(=O)OCC)[C@H](C)NS1(=O)=O	ZINC000061958980	518266496	/nfs/dbraw/zinc/26/64/96/518266496.db2.gz	WQWDGKYMTAWJTC-QMMMGPOBSA-N	0	0	258.299	-0.395	3	30		CBEFRN
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)CS)C(N)=O	ZINC000049017707	519389455	/nfs/dbraw/zinc/38/94/55/519389455.db2.gz	AEMVYPWDJUZBJU-YUMQZZPRSA-N	0	0	275.374	-0.563	1	30		CBEFRN
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)CS)C(N)=O	ZINC000049553035	519819676	/nfs/dbraw/zinc/81/96/76/519819676.db2.gz	YICYGWDSLUMYDP-XPUUQOCRSA-N	0	0	261.347	-0.953	1	30		CBEFRN
C[C@H]1O[C@H](n2cc(C#N)c3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000049031779	525057699	/nfs/dbraw/zinc/05/76/99/525057699.db2.gz	FONCIRHYMMLGTI-SZAAMWCJSA-N	0	0	275.268	-0.476	1	30		CBEFRN
C[N+](C)(CCSCC[C@H]([NH3+])C(=O)[O-])CC(=O)[O-]	ZINC000045496996	525357731	/nfs/dbraw/zinc/35/77/31/525357731.db2.gz	ZHDMYZJDXJHQAC-QMMMGPOBSA-O	0	0	265.355	-0.317	1	30		CBEFRN
O[C@H]1[C@@H](O)[C@H]2OC(Nc3ccccc3)=N[C@H]2[C@@H]1O	ZINC000058609603	526317166	/nfs/dbraw/zinc/31/71/66/526317166.db2.gz	KKMTTWOORXFHAR-DAWVFNFOSA-N	0	0	250.254	-0.873	1	30		CBEFRN
[N-]=[N+]=Nc1nccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000049052595	526391606	/nfs/dbraw/zinc/39/16/06/526391606.db2.gz	ZPHBSZHYDUSLKV-PNHWDRBUSA-N	0	0	292.255	-0.015	1	30		CBEFRN
C[N+](C)(C)[C@H](CCc1ncc(C[C@H]([NH3+])C(=O)[O-])[nH]1)C(=O)[O-]	ZINC000013532411	560218804	/nfs/dbraw/zinc/21/88/04/560218804.db2.gz	CBQVLMCHMFGPMX-VHSXEESVSA-O	0	0	299.351	-0.544	1	30	in-vitro	CBEFRN
[NH3+][C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CS)C(=O)[O-]	ZINC000032241014	571743858	/nfs/dbraw/zinc/74/38/58/571743858.db2.gz	WJKJJGXZRHDNTN-NXEZZACHSA-N	0	0	284.337	-0.239	1	30	endogenous,in-man	CBEFRN
[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000032241007	571743851	/nfs/dbraw/zinc/74/38/51/571743851.db2.gz	WJKJJGXZRHDNTN-UWVGGRQHSA-N	0	0	284.337	-0.239	1	30	endogenous,in-man	CBEFRN
C[N+](C)(CCSCC[C@@H]([NH3+])C(=O)[O-])CC(=O)[O-]	ZINC000045496998	717129716	/nfs/dbraw/zinc/12/97/16/717129716.db2.gz	ZHDMYZJDXJHQAC-MRVPVSSYSA-O	0	0	265.355	-0.317	1	30		CBEFRN
CN1C(=O)[C@]2(S)CCCN2C(=O)[C@]1(S)CO	ZINC000095597094	185015627	/nfs/dbraw/zinc/01/56/27/185015627.db2.gz	IVUDJWMUQXUKBA-RKDXNWHRSA-N	0	0	262.356	-0.675	1	30		CBEFRN
CCC1=C(OC)C(=O)C2=C(NCCS2(=O)=O)C1=O	ZINC000101947701	185764099	/nfs/dbraw/zinc/76/40/99/185764099.db2.gz	NXGYSTDRYZNUKO-UHFFFAOYSA-N	0	0	271.294	-0.322	1	30		CBEFRN
CN=C(NC#N)NCCSCn1nc(C)ccc1=O	ZINC000040827915	184550267	/nfs/dbraw/zinc/55/02/67/184550267.db2.gz	WSYNABBKDRQAGX-UHFFFAOYSA-N	0	0	280.357	-0.112	1	30		CBEFRN
C=CCO[C@]1(CC=C)C(=O)O[C@@H]2[C@@H](O)CO[C@@]21O	ZINC000005601129	170118126	/nfs/dbraw/zinc/11/81/26/170118126.db2.gz	ZAZBKBQNBWZPKP-SPFNVWMYSA-N	0	0	256.254	-0.491	1	30		CBEFRN
C#C[C@]1(CO)O[C@@H](n2cc(Cl)c(N)nc2=O)C[C@@H]1O	ZINC000005828065	170144311	/nfs/dbraw/zinc/14/43/11/170144311.db2.gz	NFXRLFBLSYFKDZ-VAOFZXAKSA-N	0	0	285.687	-0.877	1	30		CBEFRN
C#Cc1nc2c(ncnc2N)n1[C@H]1C[C@H](O)[C@@H](CO)O1	ZINC000013651730	170573806	/nfs/dbraw/zinc/57/38/06/170573806.db2.gz	VRKPVSVQAAYZAY-LKEWCRSYSA-N	0	0	275.268	-0.970	1	30		CBEFRN
N#Cc1cccc(-n2nnc3c(C(N)=O)ncn3c2=O)c1	ZINC000026153976	171473170	/nfs/dbraw/zinc/47/31/70/171473170.db2.gz	SUNHRZWSLLLZKU-UHFFFAOYSA-N	0	0	281.235	-0.754	1	30		CBEFRN
Cc1n[nH]c(=O)n1N=CCCC=Nn1c(C)n[nH]c1=O	ZINC000031871091	171651909	/nfs/dbraw/zinc/65/19/09/171651909.db2.gz	DHEPEEHQCNITBU-CBIKUMSCSA-N	0	0	278.276	-0.779	1	30		CBEFRN
N[C@H](C(=O)NO)C(=O)N1CCN(Cc2ccccc2)CC1	ZINC000035276553	172096533	/nfs/dbraw/zinc/09/65/33/172096533.db2.gz	DPEPGIIIIVDNPZ-GFCCVEGCSA-N	0	0	292.339	-0.837	1	30		CBEFRN
CS(=O)(=O)c1ccc(C(=O)[O-])cc1NC(N)=[NH2+]	ZINC000040393378	174252411	/nfs/dbraw/zinc/25/24/11/174252411.db2.gz	QGRYGPBATHJEKP-UHFFFAOYSA-N	0	0	257.271	-0.307	1	30		CBEFRN
[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CS)C(=O)[O-]	ZINC000032241011	571743863	/nfs/dbraw/zinc/74/38/63/571743863.db2.gz	WJKJJGXZRHDNTN-VHSXEESVSA-N	0	0	284.337	-0.239	1	30	endogenous,in-man	CBEFRN
C=C[C@H](CCCCC)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000014616873	571716302	/nfs/dbraw/zinc/71/63/02/571716302.db2.gz	MPSRBJBPHXIOFN-CLHCLYRXSA-N	0	0	290.356	-0.062	1	30	endogenous,in-man	CBEFRN
O=[N+]([O-])N=C1N[C@H](O)[C@@H](O)N1Cc1ccc(Cl)nc1	ZINC000095777152	185028093	/nfs/dbraw/zinc/02/80/93/185028093.db2.gz	FBQNPJUFOLEYRF-HTQZYQBOSA-N	0	0	287.663	-0.675	1	30		CBEFRN
COC(=O)C=CNNC1=NC(=O)C(=CC(=O)OC)S1	ZINC000004827331	170025078	/nfs/dbraw/zinc/02/50/78/170025078.db2.gz	FUYNFXLIJKZQQX-VWXLBWAMSA-N	0	0	285.281	-0.189	3	30		CBEFRN
C#C[C@]1(CO)O[C@@H](n2cnc3cncnc32)C[C@@H]1O	ZINC000005828055	170144393	/nfs/dbraw/zinc/14/43/93/170144393.db2.gz	WKHUPTOWRXYBRB-HOSYDEDBSA-N	0	0	260.253	-0.530	1	30		CBEFRN
CO/N=C1\C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO	ZINC000005956558	170161940	/nfs/dbraw/zinc/16/19/40/170161940.db2.gz	IICNHIFXKAMYHY-CNPDAFSZSA-N	0	0	269.257	-0.873	1	30		CBEFRN
NC(=NNc1ccc(S(N)(=O)=O)cc1)c1cnccn1	ZINC000006018066	170168527	/nfs/dbraw/zinc/16/85/27/170168527.db2.gz	SRZAKUVKFAQRCH-UHFFFAOYSA-N	0	0	292.324	-0.144	1	30		CBEFRN
COc1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O	ZINC000013763164	170589783	/nfs/dbraw/zinc/58/97/83/170589783.db2.gz	JWTRVDCAXVYZOB-UHFFFAOYSA-N	0	0	271.298	-0.488	1	30	in-vivo	CBEFRN
COc1ccc(S(=O)(=O)N[C@@H]2CCN(O)C2=O)cc1	ZINC000014946055	170649146	/nfs/dbraw/zinc/64/91/46/170649146.db2.gz	KRCPFLJKVQXOHA-SNVBAGLBSA-N	0	0	286.309	-0.036	1	30		CBEFRN
Cn1cc[n+](COC[n+]2ccccc2/C=N/[O-])c1/C=N/[O-]	ZINC000027557609	171521243	/nfs/dbraw/zinc/52/12/43/171521243.db2.gz	JKWXVBVCFMNSRA-UHFFFAOYSA-P	0	0	291.311	-0.152	1	30		CBEFRN
CCCCS(=O)(=O)On1c(=O)[nH]c2cccnc2c1=O	ZINC000040504197	174300715	/nfs/dbraw/zinc/30/07/15/174300715.db2.gz	QVMBCLQALFZSKV-UHFFFAOYSA-N	0	0	299.308	-0.357	1	30		CBEFRN
C#CCCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO	ZINC000040872626	174426876	/nfs/dbraw/zinc/42/68/76/174426876.db2.gz	SXIWQIKWMZEBMC-ZDUSSCGKSA-N	0	0	298.383	-0.208	1	30		CBEFRN
[N-]=[N+]=Nc1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1F	ZINC000071317614	176121991	/nfs/dbraw/zinc/12/19/91/176121991.db2.gz	BZZPLMZNGCUKST-YXZULKJRSA-N	0	0	287.207	-0.933	1	30		CBEFRN
O=C(CN1CCN(C(=O)Cc2ccccc2)CC1)NO	ZINC000071330098	176124231	/nfs/dbraw/zinc/12/42/31/176124231.db2.gz	AWARYWKGMWKOIW-UHFFFAOYSA-N	0	0	277.324	-0.121	1	30		CBEFRN
COC(=O)[C@H](CO)NC(=O)C(=O)/C=C/c1ccccc1	ZINC000072173477	176333589	/nfs/dbraw/zinc/33/35/89/176333589.db2.gz	RGJQESUNRJIXLO-AEZGRPFRSA-N	0	0	277.276	-0.081	1	30		CBEFRN
C=C[C@@H](CCCCC)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000014616872	571716312	/nfs/dbraw/zinc/71/63/12/571716312.db2.gz	MPSRBJBPHXIOFN-DHRKEOQWSA-N	0	0	290.356	-0.062	1	30	endogenous,in-man	CBEFRN
CSCC[C@H]([NH3+])C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000040439632	571762042	/nfs/dbraw/zinc/76/20/42/571762042.db2.gz	NDYNTQWSJLPEMK-WDSKDSINSA-N	0	0	252.361	-0.434	1	30	endogenous,in-man	CBEFRN
O[C@@H]1[C@@H]2OC(Nc3ccccc3)=N[C@H]2[C@H](O)[C@@H]1O	ZINC000036323399	581101898	/nfs/dbraw/zinc/10/18/98/581101898.db2.gz	KKMTTWOORXFHAR-AJBSGBCOSA-N	0	0	250.254	-0.873	1	30		CBEFRN
O[C@@H]1[C@H](O)[C@@H](O)[C@H]2N=C(Nc3ccccc3)O[C@@H]12	ZINC000026577234	581101954	/nfs/dbraw/zinc/10/19/54/581101954.db2.gz	KKMTTWOORXFHAR-RCZSTQMZSA-N	0	0	250.254	-0.873	1	30		CBEFRN
CN1C(=O)[C@@]2(S)CCCN2C(=O)[C@@]1(S)CO	ZINC000095597097	185015280	/nfs/dbraw/zinc/01/52/80/185015280.db2.gz	IVUDJWMUQXUKBA-IUCAKERBSA-N	0	0	262.356	-0.675	1	30		CBEFRN
NN1CCN(NC2=CC(=O)c3ncccc3C2=O)CC1	ZINC000084727848	178922188	/nfs/dbraw/zinc/92/21/88/178922188.db2.gz	QFZFKSPGHBTWOD-UHFFFAOYSA-N	0	0	273.296	-0.660	1	30		CBEFRN
NC(=O)C1=C(N)C(=O)C=C(Nc2ccccc2O)C1=O	ZINC000101664287	185753762	/nfs/dbraw/zinc/75/37/62/185753762.db2.gz	PAYLFJFRBIHGBV-UHFFFAOYSA-N	0	0	273.248	-0.462	1	30		CBEFRN
CC1(C)O[C@@]23[C@H]4O[C@H]4[C@]4(CO4)[C@]2(C)[C@H](O)[C@@H]2OC(=O)[C@H]3[C@@H]21	ZINC000085487755	290809353	/nfs/dbraw/zinc/80/93/53/290809353.db2.gz	OWWUNIYXXSCMRF-XIWURNNGSA-N	0	0	294.303	-0.377	1	30	biogenic,in-vitro	CBEFRN
C[C@H](O)[C@H](C=O)O[C@@H](C=O)n1cnc2c1ncnc2N	ZINC000027410198	171516755	/nfs/dbraw/zinc/51/67/55/171516755.db2.gz	VHRKITOGRLSBJD-FXQIFTODSA-N	0	0	279.256	-0.929	1	30		CBEFRN
CCCNc1nc(N)c(C(=O)N=C(N)N)nc1Cl	ZINC000040394533	174252766	/nfs/dbraw/zinc/25/27/66/174252766.db2.gz	MSZSAICQEQWTJC-UHFFFAOYSA-N	0	0	271.712	-0.052	1	30		CBEFRN
C[N+](C)(CSCC[C@H]([NH3+])C(=O)[O-])CC(=O)[O-]	ZINC000044404048	175171366	/nfs/dbraw/zinc/17/13/66/175171366.db2.gz	ODJYGJAEAUOJPS-ZETCQYMHSA-O	0	0	251.328	-0.360	1	30		CBEFRN
O=C(CN1C(=O)CNC2(CCCCCC2)C1=O)NO	ZINC000072107878	176316896	/nfs/dbraw/zinc/31/68/96/176316896.db2.gz	DHEIZMHUPFVQAV-UHFFFAOYSA-N	0	0	269.301	-0.457	1	30		CBEFRN
C=C(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@@H]2[C@@]41C	ZINC000004245611	560197876	/nfs/dbraw/zinc/19/78/76/560197876.db2.gz	PIMZUZSSNYHVCU-JVJCPXRNSA-N	0	0	292.287	-0.062	1	30	in-vitro	CBEFRN
[NH3+][C@@H](Cc1cnc[nH]1)C(=O)NC(CS)C(=O)[O-]	ZINC000100386766	574417661	/nfs/dbraw/zinc/41/76/61/574417661.db2.gz	LUTZVVXPWMAHOW-LURJTMIESA-N	0	0	258.303	-0.389	1	30	endogenous,in-vitro	CBEFRN
CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)N=C(N)N)C(=O)C2	ZINC000029474575	581093055	/nfs/dbraw/zinc/09/30/55/581093055.db2.gz	QUNACQFZAUTQJP-CPCISQLKSA-N	0	0	273.358	-0.015	1	30		CBEFRN
C=C[C@H]1C[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000003777862	581097585	/nfs/dbraw/zinc/09/75/85/581097585.db2.gz	ARXCSQAWGSSJBG-WDQPUEAGSA-N	0	0	261.285	-0.123	1	30		CBEFRN
CN1C(=O)[C@]2(S)CCCN2C(=O)[C@@]1(S)CO	ZINC000095597096	185015765	/nfs/dbraw/zinc/01/57/65/185015765.db2.gz	IVUDJWMUQXUKBA-BDAKNGLRSA-N	0	0	262.356	-0.675	1	30		CBEFRN
O=C(CNS(=O)(=O)CCc1ccccc1)NO	ZINC000095920859	185031648	/nfs/dbraw/zinc/03/16/48/185031648.db2.gz	CWDYQHCEZVYJNX-UHFFFAOYSA-N	0	0	258.299	-0.346	1	30	in-vitro	CBEFRN
NC(=S)N/N=C1\CCS(=O)(=O)c2ccc(N)cc21	ZINC000096908458	185127336	/nfs/dbraw/zinc/12/73/36/185127336.db2.gz	ISCREINQTRYESY-MDWZMJQESA-N	0	0	284.366	-0.017	1	30		CBEFRN
N#Cc1c(N2CCOCC2)nn2c1nnc(C#N)c2N	ZINC000096928796	185132214	/nfs/dbraw/zinc/13/22/14/185132214.db2.gz	VLCKJCOHFWMLKW-UHFFFAOYSA-N	0	0	270.256	-0.714	1	30		CBEFRN
CC(=O)OC/C=C/[C@@H]1O[C@H]1[C@@H]1O[C@@H]1C#CC#CC#CCO	ZINC000169369049	188660985	/nfs/dbraw/zinc/66/09/85/188660985.db2.gz	CVFDUGAXSFOYQC-JVYVDZIASA-N	0	0	286.283	-0.357	1	30		CBEFRN
C=C(C)c1cn([C@H]2C[C@H](O)[C@@H](CO)S2)c(=O)[nH]c1=O	ZINC000005853870	170147152	/nfs/dbraw/zinc/14/71/52/170147152.db2.gz	SHFFLJGXXYSQCO-IVZWLZJFSA-N	0	0	284.337	-0.073	1	30		CBEFRN
C=C[C@@H](C=O)O[C@@H](C=O)n1cnc2c1ncnc2N	ZINC000027409417	171516856	/nfs/dbraw/zinc/51/68/56/171516856.db2.gz	OLCSAIWMKVBNCC-YUMQZZPRSA-N	0	0	261.241	-0.124	1	30		CBEFRN
CNc1ncnc2c1ncn2[C@H](C=O)C[C@@H](C=O)CO	ZINC000027546435	171520028	/nfs/dbraw/zinc/52/00/28/171520028.db2.gz	ZJTUXEADCJCWOV-IUCAKERBSA-N	0	0	277.284	-0.195	1	30		CBEFRN
C=C(C)[C@@H]1[C@@H](O)[C@H]2OC(=O)[C@@H]1[C@]1(O)[C@H]3O[C@H]3[C@]3(CO3)[C@]21C	ZINC000095910181	560059132	/nfs/dbraw/zinc/05/91/32/560059132.db2.gz	UHEIVXJZYBLWCX-ULZPOIKGSA-N	0	0	294.303	-0.618	1	30	biogenic,in-vitro	CBEFRN
C=CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	ZINC000028344113	560091696	/nfs/dbraw/zinc/09/16/96/560091696.db2.gz	BGWWYZXBGAKMRB-UXXRCYHCSA-N	0	0	296.319	-0.406	1	30	biogenic,in-vitro	CBEFRN
C=C1C=C[C@]2([C@@H]3[C@H](O[C@@]2(C)O)C(=O)OC[C@H]3C)[C@@H](O)[C@@H]1O	ZINC000014950050	571728596	/nfs/dbraw/zinc/72/85/96/571728596.db2.gz	JCKVAXRAVFAUJA-AKELFUTASA-N	0	0	296.319	-0.263	1	30	endogenous,in-man	CBEFRN
O[C@@H]1[C@@H](O)[C@H]2N=C(Nc3ccccc3)O[C@H]2[C@H]1O	ZINC000026577236	581101953	/nfs/dbraw/zinc/10/19/53/581101953.db2.gz	KKMTTWOORXFHAR-NZHYYXIDSA-N	0	0	250.254	-0.873	1	30		CBEFRN
N[C@H](C(=O)NO)C(=O)N1CCN(c2ccccc2)CC1	ZINC000035276517	134789492	/nfs/dbraw/zinc/78/94/92/134789492.db2.gz	NCGZLMSPGWRKJT-LLVKDONJSA-N	0	0	278.312	-0.832	1	30		CBEFRN
NN1C=C(C(=O)[O-])C(=O)C2=CC(F)=C(C[NH3+])[C@@H](F)[C@@H]21	ZINC000028868106	171578774	/nfs/dbraw/zinc/57/87/74/171578774.db2.gz	RFZIERCOYXLFBQ-RKDXNWHRSA-N	0	0	271.223	-0.458	1	30		CBEFRN
O=C1c2ccc(CO)nc2C(=O)C2=C1NCCS2(=O)=O	ZINC000040421112	174258042	/nfs/dbraw/zinc/25/80/42/174258042.db2.gz	KYUNKNQZKKSPCG-UHFFFAOYSA-N	0	0	294.288	-0.818	1	30		CBEFRN
N#CCNc1nc(N)c(C(=O)N=C(N)N)nc1Cl	ZINC000073129748	176454026	/nfs/dbraw/zinc/45/40/26/176454026.db2.gz	JGRVDBVRGSMYFS-UHFFFAOYSA-N	0	0	268.668	-0.939	1	30		CBEFRN
C#C/C=C\[C@H]1O[C@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000049021317	518237378	/nfs/dbraw/zinc/23/73/78/518237378.db2.gz	NORAQAPAOWOYPL-PGSVJMODSA-N	0	0	287.279	-0.783	1	30		CBEFRN
CN(CC(=O)[C@H](N)C(=O)NO)Cc1ccccc1	ZINC000052971591	522531986	/nfs/dbraw/zinc/53/19/86/522531986.db2.gz	KZYQINWFAVKLFG-NSHDSACASA-N	0	0	251.286	-0.480	1	30		CBEFRN
CC1C[C@H]2O[C@@H]3[C@@H](O)C[C@@](C)([C@@]34CO4)[C@@]2(CO)C(=O)C1=O	ZINC000100257331	560053352	/nfs/dbraw/zinc/05/33/52/560053352.db2.gz	LINOMUASTDIRTM-PYYQUQTDSA-N	0	0	296.319	-0.838	1	30	endogenous,in-man	CBEFRN
CC(=O)Nc1ccc2c(c1)[n+]([O-])c(N)c(C#N)[n+]2[O-]	ZINC000100803161	185725445	/nfs/dbraw/zinc/72/54/45/185725445.db2.gz	CNWMRCZLFKMFNT-UHFFFAOYSA-N	0	0	259.225	-0.481	1	30		CBEFRN
C=C1C(=O)O[C@@H]2C[C@H]3C(CO)=CC=C[C@]3(CO)[C@H](O)[C@@H]12	ZINC000095486292	290808751	/nfs/dbraw/zinc/80/87/51/290808751.db2.gz	JATXAUBRAZYIPN-GGAZOKNXSA-N	0	0	278.304	-0.068	1	30	biogenic,in-vitro	CBEFRN
CC(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)[C@H]3O[C@H]3[C@]3(CO3)[C@]1(C)[C@@H]2O	ZINC000095910591	290809342	/nfs/dbraw/zinc/80/93/42/290809342.db2.gz	BGCHVCPVTOYOBZ-ULZPOIKGSA-N	0	0	296.319	-0.538	1	30	biogenic,in-vitro	CBEFRN
CC(=O)O/N=C1\c2c(n[n+]([O-])n2C)C(=O)c2ccccc21	ZINC000096336608	256839697	/nfs/dbraw/zinc/83/96/97/256839697.db2.gz	MPNJENVMVOAMAM-GDNBJRDFSA-N	0	0	286.247	-0.087	2	30		CBEFRN
N#Cc1nc(C(=O)N2CCOCC2)oc1N1CCOCC1	ZINC000003207125	169868339	/nfs/dbraw/zinc/86/83/39/169868339.db2.gz	WOEWQTIXPYXKLD-UHFFFAOYSA-N	0	0	292.295	-0.145	1	30		CBEFRN
CC(C)=NOC[C@@H](O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O	ZINC000007998122	170313068	/nfs/dbraw/zinc/31/30/68/170313068.db2.gz	QEJKXDIZFJLSKK-ZKKRXERASA-N	0	0	275.301	-0.003	1	30		CBEFRN
Cc1ccc(S(C)(=O)=O)cc1C(=O)N=C(N)N	ZINC000013763174	170590176	/nfs/dbraw/zinc/59/01/76/170590176.db2.gz	SSLQVRLYNHXNIS-UHFFFAOYSA-N	0	0	255.299	-0.188	1	30	in-vivo	CBEFRN
C[C@@H](OC[n+]1ccn(C)c1C=N[O-])[C@H](C)S(C)(=O)=O	ZINC000028768782	171574220	/nfs/dbraw/zinc/57/42/20/171574220.db2.gz	FERHPQHCIRWUDA-ZJUUUORDSA-O	0	0	290.365	-0.084	1	30		CBEFRN
N[C@@H](C(=O)NO)C(=O)NCCCCc1ccccc1	ZINC000035273453	172093274	/nfs/dbraw/zinc/09/32/74/172093274.db2.gz	ZSXFMWCDWNFGAH-LLVKDONJSA-N	0	0	265.313	-0.042	1	30		CBEFRN
C=C1[C@H](n2ccc(=O)c3c(N)ncnc32)O[C@H](CO)[C@H]1O	ZINC000039025062	174161785	/nfs/dbraw/zinc/16/17/85/174161785.db2.gz	BZMAUQOXXKPIFN-DFAYQTQMSA-N	0	0	290.279	-0.820	1	30		CBEFRN
NC(=O)c1nc(C#Cc2ccccc2)n(COCCO)n1	ZINC000040423993	174258407	/nfs/dbraw/zinc/25/84/07/174258407.db2.gz	VCVSITWMNCDZEC-UHFFFAOYSA-N	0	0	286.291	-0.257	1	30		CBEFRN
C[N+](C)(CSCC[C@@H]([NH3+])C(=O)[O-])CC(=O)[O-]	ZINC000044404052	175171518	/nfs/dbraw/zinc/17/15/18/175171518.db2.gz	ODJYGJAEAUOJPS-SSDOTTSWSA-O	0	0	251.328	-0.360	1	30		CBEFRN
C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NO	ZINC000072119740	176319529	/nfs/dbraw/zinc/31/95/29/176319529.db2.gz	PNECUZATEXIMPK-KWQFWETISA-N	0	0	263.297	-0.289	1	30		CBEFRN
C=CC[C@H]1[C@H](n2ccc(N)nc2=O)O[C@H](CO)[C@H]1O	ZINC000058533864	519121671	/nfs/dbraw/zinc/12/16/71/519121671.db2.gz	VRKGMUGKVIIIHK-DEKFOEGESA-N	0	0	267.285	-0.732	1	30		CBEFRN
NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CS	ZINC000049112356	526994154	/nfs/dbraw/zinc/99/41/54/526994154.db2.gz	LBUMASZSDUVWRJ-JTQLQIEISA-N	0	0	295.364	-0.755	1	30		CBEFRN
[NH3+][C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000032241010	571743900	/nfs/dbraw/zinc/74/39/00/571743900.db2.gz	WJKJJGXZRHDNTN-ZJUUUORDSA-N	0	0	284.337	-0.239	1	30	endogenous,in-man	CBEFRN
[NH3+][C@@H](CS)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000050027084	571766209	/nfs/dbraw/zinc/76/62/09/571766209.db2.gz	DSTWKJOBKSMVCV-VHSXEESVSA-N	0	0	284.337	-0.239	1	30	endogenous,in-man	CBEFRN
C=CCSC1=N[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O1	ZINC000095552918	185008475	/nfs/dbraw/zinc/00/84/75/185008475.db2.gz	REJOLFLSCZDRST-ZEBDFXRSSA-N	0	0	261.299	-0.901	1	30		CBEFRN
CC(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)[C@H]3O[C@H]3[C@]3(O)CO[C@H]2[C@@]31C	ZINC000095910180	290809347	/nfs/dbraw/zinc/80/93/47/290809347.db2.gz	OHFYMBAVFZNQTM-ULZPOIKGSA-N	0	0	296.319	-0.538	1	30	biogenic,in-vitro	CBEFRN
CO/N=C(/C(=O)NC1=NOC(C)(C)C1)C(=O)OC	ZINC000103194864	185815558	/nfs/dbraw/zinc/81/55/58/185815558.db2.gz	DTGWWRGSNZEUSQ-QPEQYQDCSA-N	0	0	257.246	-0.210	1	30		CBEFRN
CC1C[C@@H]2O[C@H]3[C@@H](O)C[C@](C)([C@]34CO4)[C@@]2(CO)C(=O)C1=O	ZINC000004543402	169981696	/nfs/dbraw/zinc/98/16/96/169981696.db2.gz	LINOMUASTDIRTM-MNIRYNGVSA-N	0	0	296.319	-0.838	1	30	in-man	CBEFRN
N#Cc1cn([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c2ncnc(N)c12	ZINC000027416853	171516683	/nfs/dbraw/zinc/51/66/83/171516683.db2.gz	PZUDKLUTQZCRLE-LQTJEWOUSA-N	0	0	293.258	-0.526	1	30		CBEFRN
CCCCS(=O)(=O)On1c(=O)nc2cc[nH]cc-2c1=O	ZINC000040504386	174301297	/nfs/dbraw/zinc/30/12/97/174301297.db2.gz	IGQWOIZZKCRQED-UHFFFAOYSA-N	0	0	299.308	-0.357	1	30		CBEFRN
COC1=CC(=O)C2=C(CO[C@@H]3CC(=O)O[C@H]23)C1=O	ZINC000043427333	175041115	/nfs/dbraw/zinc/04/11/15/175041115.db2.gz	FUPDXAGTWURYCO-PELKAZGASA-N	0	0	250.206	-0.321	1	30		CBEFRN
CCCCCCCO[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1O	ZINC000043511432	175060172	/nfs/dbraw/zinc/06/01/72/175060172.db2.gz	NAKDRVYGENHSJD-KVSVUVNWSA-N	0	0	278.345	-0.227	1	30		CBEFRN
O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)NO	ZINC000071318576	176121921	/nfs/dbraw/zinc/12/19/21/176121921.db2.gz	MLRZQQFIISELSG-UHFFFAOYSA-N	0	0	299.352	-0.502	1	30		CBEFRN
CS(=O)(=O)Oc1ccc(C=NNC(N)N=O)cc1	ZINC000071331548	176125217	/nfs/dbraw/zinc/12/52/17/176125217.db2.gz	MZHROZFBRFAFRD-IZZDOVSWSA-N	0	0	272.286	-0.138	1	30		CBEFRN
O=C(OC[C@H](O)C1=C([O-])C(O)C(=O)O1)[C@H]1CCC[NH2+]C1	ZINC000194958041	130723676	/nfs/dbraw/zinc/72/36/76/130723676.db2.gz	YFTZLACSSDNZAO-BYULHYEWSA-N	0	0	287.268	-0.857	1	30		CBEFRN
Cc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)C[C@]2(C)O	ZINC000003952828	169926423	/nfs/dbraw/zinc/92/64/23/169926423.db2.gz	BERFJTJYXHNHBH-LBPRGKRZSA-N	0	0	297.336	-0.597	1	30		CBEFRN
O=C(N[C@H](CO)C(=O)NO)c1[nH]nc2ccccc21	ZINC000013474951	170554082	/nfs/dbraw/zinc/55/40/82/170554082.db2.gz	IFAFLUMUXRHWBW-MRVPVSSYSA-N	0	0	264.241	-0.841	1	30		CBEFRN
C[C@@H]1C[C@H]2OC(=O)[C@@]3(CO3)[C@H]2[C@H](O)[C@]2(C)C(=O)[C@H]3O[C@H]3[C@@H]12	ZINC000013572706	170563968	/nfs/dbraw/zinc/56/39/68/170563968.db2.gz	DZWUOMYDIYGEAQ-NIUDUKQNSA-N	0	0	294.303	-0.330	1	30		CBEFRN
Nc1ncnc2c1ncn2CCCOCC(=O)NO	ZINC000013860018	170605256	/nfs/dbraw/zinc/60/52/56/170605256.db2.gz	IEXUMNLSIREDAK-UHFFFAOYSA-N	0	0	266.261	-0.679	1	30		CBEFRN
NC(=O)c1csc(C[C@@H]2O[C@H](CO)[C@H]3O[C@H]32)n1	ZINC000028708559	171570760	/nfs/dbraw/zinc/57/07/60/171570760.db2.gz	WVZUBFZZZNJTNT-JWIUVKOKSA-N	0	0	256.283	-0.688	1	30		CBEFRN
N[C@H](C(=O)NO)C(=O)NCc1ccc(Cl)cc1	ZINC000035272847	172093751	/nfs/dbraw/zinc/09/37/51/172093751.db2.gz	OGTJYIPAKYEFNR-QMMMGPOBSA-N	0	0	257.677	-0.211	1	30	in-vivo	CBEFRN
CNC(=S)N/N=C(C)/C=N/NC(=S)N(C)C	ZINC000039091973	174162995	/nfs/dbraw/zinc/16/29/95/174162995.db2.gz	OFOZECQUKKWBDK-YOYBCKCWSA-N	0	0	260.392	-0.122	1	30		CBEFRN
CN1CC(=O)N(CC(=O)NO)C(=O)C12CCCCCC2	ZINC000072107048	176316207	/nfs/dbraw/zinc/31/62/07/176316207.db2.gz	GJLBVSCJSHCGIY-UHFFFAOYSA-N	0	0	283.328	-0.115	1	30		CBEFRN
O=C(CN1C(=O)CNC2(CCCCCCC2)C1=O)NO	ZINC000072108145	176317031	/nfs/dbraw/zinc/31/70/31/176317031.db2.gz	GMWJBGRUJTZWIX-UHFFFAOYSA-N	0	0	283.328	-0.067	1	30		CBEFRN
O=C(/C=C/c1ccc(O)c(O)c1)NCC(=O)NO	ZINC000072183020	176335190	/nfs/dbraw/zinc/33/51/90/176335190.db2.gz	CXKVIFQGOPZOBH-DUXPYHPUSA-N	0	0	252.226	-0.267	1	30		CBEFRN
C=C1C=C[C@]2([C@@H]3[C@@H](O[C@@]2(C)O)C(=O)OC[C@@H]3C)[C@@H](O)[C@@H]1O	ZINC000014950048	571728409	/nfs/dbraw/zinc/72/84/09/571728409.db2.gz	JCKVAXRAVFAUJA-HWLKTZOTSA-N	0	0	296.319	-0.263	1	30	endogenous,in-man	CBEFRN
C=C1C=C[C@]2([C@@H]3[C@@H](O[C@@]2(C)O)C(=O)OC[C@H]3C)[C@@H](O)[C@@H]1O	ZINC000014950046	571728545	/nfs/dbraw/zinc/72/85/45/571728545.db2.gz	JCKVAXRAVFAUJA-CBIBUMFVSA-N	0	0	296.319	-0.263	1	30	endogenous,in-man	CBEFRN
[NH3+][C@H](CS)C(=O)NC(Cc1c[nH]cn1)C(=O)[O-]	ZINC000100386283	574417535	/nfs/dbraw/zinc/41/75/35/574417535.db2.gz	LNLRTMPJYCTNHX-ZCFIWIBFSA-N	0	0	258.303	-0.389	1	30	endogenous,in-vitro	CBEFRN
O[C@H]1[C@H]2N=C(Nc3ccccc3)O[C@H]2[C@@H](O)[C@H]1O	ZINC000026577235	581101884	/nfs/dbraw/zinc/10/18/84/581101884.db2.gz	KKMTTWOORXFHAR-ORMBPQIASA-N	0	0	250.254	-0.873	1	30		CBEFRN
C=C1[C@H](CO)[C@@H](O)[C@@H](F)[C@@H]1n1cnc2c1ncnc2N	ZINC000095583516	185012381	/nfs/dbraw/zinc/01/23/81/185012381.db2.gz	QSIOZNXDXNWPNX-AKEJEFCPSA-N	0	0	279.275	-0.173	1	30		CBEFRN
CN1C(=O)[C@@]2(S)CCCN2C(=O)[C@]1(S)CO	ZINC000095597095	185015521	/nfs/dbraw/zinc/01/55/21/185015521.db2.gz	IVUDJWMUQXUKBA-DTWKUNHWSA-N	0	0	262.356	-0.675	1	30		CBEFRN
C#C[C@]1(CO)S[C@@H](n2cnc3c2ncnc3N)C[C@@H]1O	ZINC000084603060	178903049	/nfs/dbraw/zinc/90/30/49/178903049.db2.gz	UJXHMQHTBRBLIZ-JOAULVNJSA-N	0	0	291.336	-0.231	1	30		CBEFRN
N#C[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1	ZINC000095486350	290810537	/nfs/dbraw/zinc/81/05/37/290810537.db2.gz	ZKSZEJFBGODIJW-QQOHENMQSA-N	0	0	295.291	-0.932	1	30	biogenic,in-vitro	CBEFRN
C=C[C@]1(CO)O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O	ZINC000006521146	170209279	/nfs/dbraw/zinc/20/92/79/170209279.db2.gz	ITBWVILQPPLUAX-YGOYTEALSA-N	0	0	268.269	-0.958	1	30		CBEFRN
C[C@@H](O)[C@@H](C=O)CO[C@@H](C=O)n1cnc2c1ncnc2N	ZINC000027409436	171516759	/nfs/dbraw/zinc/51/67/59/171516759.db2.gz	WDIHIBFZWPXLOI-VGMNWLOBSA-N	0	0	293.283	-0.682	1	30		CBEFRN
CS(=O)(=O)Nn1c(=O)[nH]c2cc(C#N)ccc2c1=O	ZINC000071340497	176130599	/nfs/dbraw/zinc/13/05/99/176130599.db2.gz	IIJURLDXZQLUBZ-UHFFFAOYSA-N	0	0	280.265	-0.523	1	30		CBEFRN
[N-]=[N+]=Nc1nccc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000049052590	518203700	/nfs/dbraw/zinc/20/37/00/518203700.db2.gz	ZPHBSZHYDUSLKV-AAQQEJRNSA-N	0	0	292.255	-0.015	1	30		CBEFRN
[NH3+][C@H](CS)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000050027552	571768341	/nfs/dbraw/zinc/76/83/41/571768341.db2.gz	DSTWKJOBKSMVCV-NXEZZACHSA-N	0	0	284.337	-0.239	1	30	endogenous,in-man	CBEFRN
[NH3+][C@H](Cc1cnc[nH]1)C(=O)NC(CS)C(=O)[O-]	ZINC000100386764	571805946	/nfs/dbraw/zinc/80/59/46/571805946.db2.gz	LUTZVVXPWMAHOW-ZCFIWIBFSA-N	0	0	258.303	-0.389	1	30	endogenous,in-vitro	CBEFRN
O[C@@H]1[C@H]2N=C(Nc3ccccc3)O[C@H]2[C@@H](O)[C@H]1O	ZINC000034084034	581101955	/nfs/dbraw/zinc/10/19/55/581101955.db2.gz	KKMTTWOORXFHAR-SAVGLBRCSA-N	0	0	250.254	-0.873	1	30		CBEFRN