smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(C)/N=C/c1cn(C)c(=O)n(C)c1=O	ZINC000001650479	172352017	/nfs/dbraw/zinc/35/20/17/172352017.db2.gz	IKVFGRISLNCCDO-BJMVGYQFSA-N	0	0	210.237	-1.021	1	30		BAEFRN
C=CCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000002566533	166421659	/nfs/dbraw/zinc/42/16/59/166421659.db2.gz	XJNKZTHFPGIJNS-QKAWAISNSA-N	0	0	220.221	-2.011	1	30		BAEFRN
N#CC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000004134448	181045741	/nfs/dbraw/zinc/04/57/41/181045741.db2.gz	GUAMQCQSVFTRNN-BZCSJUTBSA-N	0	0	203.194	-2.258	1	30		BAEFRN
N#CC[C@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000004134449	181047495	/nfs/dbraw/zinc/04/74/95/181047495.db2.gz	AFSZCRGSNMKZGJ-CBQIKETKSA-N	0	0	219.193	-2.938	1	30		BAEFRN
C[C@H]1CO[C@H]2NC(=N[N+](=O)[O-])N[C@@H]2O1	ZINC000005723427	187759026	/nfs/dbraw/zinc/75/90/26/187759026.db2.gz	BQFJBUKSYLYOMP-VPENINKCSA-N	0	0	202.170	-1.186	1	30		BAEFRN
C[C@H]1CO[C@@H]2NC(=N[N+](=O)[O-])N[C@@H]2O1	ZINC000005723429	177301197	/nfs/dbraw/zinc/30/11/97/177301197.db2.gz	BQFJBUKSYLYOMP-VAYJURFESA-N	0	0	202.170	-1.186	1	30		BAEFRN
N#C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O	ZINC000006090935	181070951	/nfs/dbraw/zinc/07/09/51/181070951.db2.gz	NAYWDPCVMGTHMW-RRKCRQDMSA-N	0	0	241.178	-1.152	1	30		BAEFRN
CC(C)(C#N)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000006363705	166502438	/nfs/dbraw/zinc/50/24/38/166502438.db2.gz	QLTCHMYAEJEXBT-JTPBWFLFSA-N	0	0	247.247	-1.895	1	30	in-vitro	BAEFRN
[NH3+]C[C@@]1(O)NC(=O)C(=O)N1CC(=O)[O-]	ZINC000012501100	560212530	/nfs/dbraw/zinc/21/25/30/560212530.db2.gz	IMYOMVNQPPPJHU-ZCFIWIBFSA-O	0	0	204.162	-3.225	1	30	in-vitro	BAEFRN
C=C1[C@@H](O)[C@H](n2ccc(N)nc2=O)O[C@@H]1CO	ZINC000013650105	187363768	/nfs/dbraw/zinc/36/37/68/187363768.db2.gz	MDZZQBJXVOBNJN-FTLITQJKSA-N	0	0	239.231	-1.368	1	30		BAEFRN
CC(C)(C#N)O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000013783744	560220439	/nfs/dbraw/zinc/22/04/39/560220439.db2.gz	QLTCHMYAEJEXBT-GOFVFXDOSA-N	0	0	247.247	-1.895	1	30	in-vitro	BAEFRN
CC#CC#CC#CC#C[C@@H](O)[C@@H](O)[C@@H](O)CO	ZINC000014771814	571723327	/nfs/dbraw/zinc/72/33/27/571723327.db2.gz	CBKQFMQQQCEGGI-FRRDWIJNSA-N	0	0	232.235	-1.905	1	30	endogenous,in-man	BAEFRN
CC#CC#CC#CC#C[C@H](O)[C@@H](O)[C@@H](O)CO	ZINC000014771817	571723309	/nfs/dbraw/zinc/72/33/09/571723309.db2.gz	CBKQFMQQQCEGGI-RWMBFGLXSA-N	0	0	232.235	-1.905	1	30	endogenous,in-man	BAEFRN
CC#CC#CC#CC#C[C@@H](O)[C@H](O)[C@@H](O)CO	ZINC000014771821	571723312	/nfs/dbraw/zinc/72/33/12/571723312.db2.gz	CBKQFMQQQCEGGI-AGIUHOORSA-N	0	0	232.235	-1.905	1	30	endogenous,in-man	BAEFRN
CC#CC#CC#CC#C[C@H](O)[C@H](O)[C@@H](O)CO	ZINC000014771824	571723425	/nfs/dbraw/zinc/72/34/25/571723425.db2.gz	CBKQFMQQQCEGGI-AVGNSLFASA-N	0	0	232.235	-1.905	1	30	endogenous,in-man	BAEFRN
N#Cc1ncn([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c1N	ZINC000016999661	187252217	/nfs/dbraw/zinc/25/22/17/187252217.db2.gz	HQUFDEULYSDZNH-JAKMQLQISA-N	0	0	240.219	-2.052	1	30		BAEFRN
O=C(NO)C12C3C4C1C1C2C3C41C(=O)NO	ZINC000017210928	182279532	/nfs/dbraw/zinc/27/95/32/182279532.db2.gz	FFCVPSDLKBORSP-UHFFFAOYSA-N	0	0	222.200	-1.265	1	30		BAEFRN
NC(=N[N+](=O)[O-])NCCC[C@H]([NH3+])[P@@H](=O)[O-]	ZINC000025965831	181182615	/nfs/dbraw/zinc/18/26/15/181182615.db2.gz	GWSFKOTWSDKFRJ-SCSAIBSYSA-N	0	0	239.172	-1.386	1	30		BAEFRN
NC(=N[N+](=O)[O-])NCCC[C@@H]([NH3+])[P@@H](=O)[O-]	ZINC000025965839	181182697	/nfs/dbraw/zinc/18/26/97/181182697.db2.gz	GWSFKOTWSDKFRJ-BYPYZUCNSA-N	0	0	239.172	-1.386	1	30		BAEFRN
C=C1[C@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO	ZINC000026378090	187546286	/nfs/dbraw/zinc/54/62/86/187546286.db2.gz	OWBINHQGLTVLMN-BWVDBABLSA-N	0	0	240.215	-1.657	1	30		BAEFRN
C=C1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO	ZINC000026378091	188233591	/nfs/dbraw/zinc/23/35/91/188233591.db2.gz	OWBINHQGLTVLMN-FTLITQJKSA-N	0	0	240.215	-1.657	1	30		BAEFRN
C=C1[C@H](CO)O[C@H](n2ccc(=O)[nH]c2=O)[C@H]1O	ZINC000026579784	188301867	/nfs/dbraw/zinc/30/18/67/188301867.db2.gz	OWBINHQGLTVLMN-XVYDVKMFSA-N	0	0	240.215	-1.657	1	30		BAEFRN
Nc1ncnc2c1ncn2C[C@H](O)[C@H](O)C=O	ZINC000026657789	181809964	/nfs/dbraw/zinc/80/99/64/181809964.db2.gz	DEEYYQCWEHINCW-NTSWFWBYSA-N	0	0	237.219	-1.671	1	30		BAEFRN
N#CC[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000026829092	181046002	/nfs/dbraw/zinc/04/60/02/181046002.db2.gz	GUAMQCQSVFTRNN-TVNFTVLESA-N	0	0	203.194	-2.258	1	30		BAEFRN
N#CC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000026829096	181046352	/nfs/dbraw/zinc/04/63/52/181046352.db2.gz	GUAMQCQSVFTRNN-SLBCVNJHSA-N	0	0	203.194	-2.258	1	30		BAEFRN
N#CC[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000026829101	181045645	/nfs/dbraw/zinc/04/56/45/181045645.db2.gz	GUAMQCQSVFTRNN-QYYLWSOASA-N	0	0	203.194	-2.258	1	30		BAEFRN
N#CC[C@]1(O)O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000026834709	181047450	/nfs/dbraw/zinc/04/74/50/181047450.db2.gz	AFSZCRGSNMKZGJ-BJNUKLAGSA-N	0	0	219.193	-2.938	1	30		BAEFRN
N#CC[C@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000026834713	181047520	/nfs/dbraw/zinc/04/75/20/181047520.db2.gz	AFSZCRGSNMKZGJ-HEIBUPTGSA-N	0	0	219.193	-2.938	1	30		BAEFRN
N#CC[C@]1(O)O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000026834715	181046721	/nfs/dbraw/zinc/04/67/21/181046721.db2.gz	AFSZCRGSNMKZGJ-YMVPXFTJSA-N	0	0	219.193	-2.938	1	30		BAEFRN
N=NC(NCC(=O)[O-])NNc1cccc[nH+]1	ZINC000028244484	181184644	/nfs/dbraw/zinc/18/46/44/181184644.db2.gz	XYCIRXCQBOVQLY-UHFFFAOYSA-N	0	0	224.224	-1.098	1	30		BAEFRN
C/C=N/O[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O	ZINC000028523246	187255508	/nfs/dbraw/zinc/25/55/08/187255508.db2.gz	NEGGDCWUVQDYLQ-FFYIXGNSSA-N	0	0	221.209	-2.191	1	30		BAEFRN
C/C=N/O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	ZINC000028523247	187255778	/nfs/dbraw/zinc/25/57/78/187255778.db2.gz	NEGGDCWUVQDYLQ-QGJFHUGYSA-N	0	0	221.209	-2.191	1	30		BAEFRN
C=NO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000028524550	187255964	/nfs/dbraw/zinc/25/59/64/187255964.db2.gz	ZRZIIBTUDYQZRZ-VEIUFWFVSA-N	0	0	207.182	-2.582	1	30		BAEFRN
C=NO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000028524552	188283847	/nfs/dbraw/zinc/28/38/47/188283847.db2.gz	ZRZIIBTUDYQZRZ-ZFYZTMLRSA-N	0	0	207.182	-2.582	1	30		BAEFRN
C=CC[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O	ZINC000028892008	188416598	/nfs/dbraw/zinc/41/65/98/188416598.db2.gz	PWFYUSQMOZEDLN-KAMPLNKDSA-N	0	0	245.275	-1.451	1	30		BAEFRN
O=C(NO)[C@H](OCCO)n1ccc(=O)[nH]c1=O	ZINC000029559207	182279085	/nfs/dbraw/zinc/27/90/85/182279085.db2.gz	WAIKHPMCCXSNKO-ZETCQYMHSA-N	0	0	245.191	-2.451	1	30		BAEFRN
O=C(NO)[C@@H](OCCO)n1ccc(=O)[nH]c1=O	ZINC000029559210	182279164	/nfs/dbraw/zinc/27/91/64/182279164.db2.gz	WAIKHPMCCXSNKO-SSDOTTSWSA-N	0	0	245.191	-2.451	1	30		BAEFRN
C=CC[C@]1(O)C(=O)O[C@@H]2[C@@H](O)CO[C@]21O	ZINC000031870750	188059478	/nfs/dbraw/zinc/05/94/78/188059478.db2.gz	KBBIRRJMHPBLJL-JWIUVKOKSA-N	0	0	216.189	-1.701	1	30		BAEFRN
C[C@@H](O)[C@H](NC(=O)[C@@H]([NH3+])CS)C(=O)[O-]	ZINC000040439573	571761430	/nfs/dbraw/zinc/76/14/30/571761430.db2.gz	WYVKPHCYMTWUCW-WISUUJSJSA-N	0	0	222.266	-1.806	1	30	endogenous,in-vitro	BAEFRN
C[C@H](O)[C@H]([NH3+])C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000040439716	571762019	/nfs/dbraw/zinc/76/20/19/571762019.db2.gz	CUTPSEKWUPZFLV-YUPRTTJUSA-N	0	0	222.266	-1.806	1	30	endogenous,in-man	BAEFRN
C[C@@H](O)[C@H]([NH3+])C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000040439718	571761924	/nfs/dbraw/zinc/76/19/24/571761924.db2.gz	CUTPSEKWUPZFLV-WISUUJSJSA-N	0	0	222.266	-1.806	1	30	endogenous,in-man	BAEFRN
C=C1[C@@H](O)[C@@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO	ZINC000040457116	187355174	/nfs/dbraw/zinc/35/51/74/187355174.db2.gz	OWBINHQGLTVLMN-VDAHYXPESA-N	0	0	240.215	-1.657	1	30		BAEFRN
C=NO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O	ZINC000040548173	188474449	/nfs/dbraw/zinc/47/44/49/188474449.db2.gz	ZRZIIBTUDYQZRZ-RRNSMKEASA-N	0	0	207.182	-2.582	1	30		BAEFRN
N#CC[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000040646405	181045732	/nfs/dbraw/zinc/04/57/32/181045732.db2.gz	GUAMQCQSVFTRNN-TXXZRHAASA-N	0	0	203.194	-2.258	1	30		BAEFRN
N#CC[C@]1(O)O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000040670836	181047375	/nfs/dbraw/zinc/04/73/75/181047375.db2.gz	AFSZCRGSNMKZGJ-SHGPDSBTSA-N	0	0	219.193	-2.938	1	30		BAEFRN
N/C(=N\O)NCC(F)(F)C[C@H]([NH3+])C(=O)[O-]	ZINC000040918422	181181119	/nfs/dbraw/zinc/18/11/19/181181119.db2.gz	QXBLLIQSPQNWCP-VKHMYHEASA-N	0	0	226.183	-1.283	1	30		BAEFRN
CN(C)/C=N\C1=N[C@H]2[C@H](O)[C@@H](CO)O[C@H]2O1	ZINC000049051954	172351771	/nfs/dbraw/zinc/35/17/71/172351771.db2.gz	KRGUJFGPKATYRA-YNWMBUFNSA-N	0	0	229.236	-1.591	1	30		BAEFRN
N=C1C(=O)C(=O)C2=C(S(N)(=O)=O)CC=S12	ZINC000049803531	181340229	/nfs/dbraw/zinc/34/02/29/181340229.db2.gz	ZRIMUAMGDMYSCV-UHFFFAOYSA-N	0	0	246.269	-1.477	1	30		BAEFRN
C[C@@H](O)[C@H]([NH3+])C(=O)N[C@H](CS)C(=O)[O-]	ZINC000050027174	574414924	/nfs/dbraw/zinc/41/49/24/574414924.db2.gz	CUTPSEKWUPZFLV-WDCZJNDASA-N	0	0	222.266	-1.806	1	30	endogenous,in-vitro	BAEFRN
C[C@@H](O)[C@H](NC(=O)[C@H]([NH3+])CS)C(=O)[O-]	ZINC000050027522	574415049	/nfs/dbraw/zinc/41/50/49/574415049.db2.gz	WYVKPHCYMTWUCW-WDCZJNDASA-N	0	0	222.266	-1.806	1	30	endogenous,in-man	BAEFRN
C[C@H](O)[C@@H]([NH3+])C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000050027640	571768509	/nfs/dbraw/zinc/76/85/09/571768509.db2.gz	CUTPSEKWUPZFLV-VAYJURFESA-N	0	0	222.266	-1.806	1	30	endogenous,in-man	BAEFRN
C[C@H](O)[C@@H]([NH3+])C(=O)N[C@H](CS)C(=O)[O-]	ZINC000050027670	574415087	/nfs/dbraw/zinc/41/50/87/574415087.db2.gz	CUTPSEKWUPZFLV-VPENINKCSA-N	0	0	222.266	-1.806	1	30	endogenous,in-vitro	BAEFRN
C[C@@H](O)[C@@H](NC(=O)[C@H]([NH3+])CS)C(=O)[O-]	ZINC000056634882	574415282	/nfs/dbraw/zinc/41/52/82/574415282.db2.gz	WYVKPHCYMTWUCW-UOWFLXDJSA-N	0	0	222.266	-1.806	1	30	endogenous,in-man	BAEFRN
C[C@@H](O)[C@@H]([NH3+])C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000056634884	571770081	/nfs/dbraw/zinc/77/00/81/571770081.db2.gz	CUTPSEKWUPZFLV-MROZADKFSA-N	0	0	222.266	-1.806	1	30	endogenous,in-man	BAEFRN
C[C@@H](O)[C@@H](NC(=O)[C@@H]([NH3+])CS)C(=O)[O-]	ZINC000069485793	574048906	/nfs/dbraw/zinc/04/89/06/574048906.db2.gz	WYVKPHCYMTWUCW-MROZADKFSA-N	0	0	222.266	-1.806	1	30	endogenous,in-vitro	BAEFRN
C[C@@H](O)[C@@H]([NH3+])C(=O)N[C@H](CS)C(=O)[O-]	ZINC000069486004	574415573	/nfs/dbraw/zinc/41/55/73/574415573.db2.gz	CUTPSEKWUPZFLV-UOWFLXDJSA-N	0	0	222.266	-1.806	1	30	endogenous,in-vitro	BAEFRN
C[C@H](O)[C@H]([NH3+])C(=O)N[C@H](CS)C(=O)[O-]	ZINC000069486006	574415577	/nfs/dbraw/zinc/41/55/77/574415577.db2.gz	CUTPSEKWUPZFLV-LMVFSUKVSA-N	0	0	222.266	-1.806	1	30	endogenous,in-vitro	BAEFRN
NC(=[NH2+])NCCCC(NC(N)=O)C(=O)[O-]	ZINC000069488632	574416473	/nfs/dbraw/zinc/41/64/73/574416473.db2.gz	MSMYTGOJRMHQLO-UHFFFAOYSA-N	0	0	217.229	-1.007	1	30	endogenous,in-vitro	BAEFRN
C=C1[C@H](O)[C@H](O)CO[C@@H]1n1ccc(=O)[nH]c1=O	ZINC000071296882	188578987	/nfs/dbraw/zinc/57/89/87/188578987.db2.gz	CDVHCMIDHIPPEG-YEPSODPASA-N	0	0	240.215	-1.657	1	30		BAEFRN
CO[C@H]1CC(COC(C)=O)C(=O)[C@H](O)C1=O	ZINC000073223409	174873516	/nfs/dbraw/zinc/87/35/16/174873516.db2.gz	VIYYZYCLMFHOMO-HGNGGELXSA-N	0	0	230.216	-1.205	1	30		BAEFRN
CC#CC#CC#CC#C[C@H](O)[C@H](O)[C@H](O)CO	ZINC000086002157	574416906	/nfs/dbraw/zinc/41/69/06/574416906.db2.gz	CBKQFMQQQCEGGI-XQQFMLRXSA-N	0	0	232.235	-1.905	1	30	endogenous,in-man	BAEFRN
CC#CC#CC#CC#C[C@H](O)[C@@H](O)[C@H](O)CO	ZINC000086002161	574416893	/nfs/dbraw/zinc/41/68/93/574416893.db2.gz	CBKQFMQQQCEGGI-YNEHKIRRSA-N	0	0	232.235	-1.905	1	30	endogenous,in-man	BAEFRN
[NH3+][C@H](CS)C(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-]	ZINC000095617704	574416981	/nfs/dbraw/zinc/41/69/81/574416981.db2.gz	JQNFSWJEERESHM-JKUQZMGJSA-N	0	0	234.277	-1.710	1	30	endogenous,in-man	BAEFRN
[NH3+][C@H](CS)C(=O)N1C[C@H](O)C[C@H]1C(=O)[O-]	ZINC000095617705	574417022	/nfs/dbraw/zinc/41/70/22/574417022.db2.gz	JQNFSWJEERESHM-PBXRRBTRSA-N	0	0	234.277	-1.710	1	30	endogenous,in-man	BAEFRN
[NH3+][C@H](CS)C(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-]	ZINC000095617706	574417000	/nfs/dbraw/zinc/41/70/00/574417000.db2.gz	JQNFSWJEERESHM-KVQBGUIXSA-N	0	0	234.277	-1.710	1	30	endogenous,in-man	BAEFRN
[NH3+][C@H](CS)C(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-]	ZINC000095617707	574417030	/nfs/dbraw/zinc/41/70/30/574417030.db2.gz	JQNFSWJEERESHM-HSUXUTPPSA-N	0	0	234.277	-1.710	1	30	endogenous,in-man	BAEFRN
N[C@H](CS)C(=O)NC(=O)CC[C@H]([NH3+])C(=O)[O-]	ZINC000095617708	574417003	/nfs/dbraw/zinc/41/70/03/574417003.db2.gz	XPAFFAFOIOJDEH-CRCLSJGQSA-N	0	0	249.292	-1.922	1	30	endogenous,in-man	BAEFRN
N[C@@H](CS)C(=O)NC(=O)CC[C@H]([NH3+])C(=O)[O-]	ZINC000095617709	574417024	/nfs/dbraw/zinc/41/70/24/574417024.db2.gz	XPAFFAFOIOJDEH-WHFBIAKZSA-N	0	0	249.292	-1.922	1	30	endogenous,in-man	BAEFRN
N[C@H](CS)C(=O)NC(=O)CC[C@@H]([NH3+])C(=O)[O-]	ZINC000095617710	574417020	/nfs/dbraw/zinc/41/70/20/574417020.db2.gz	XPAFFAFOIOJDEH-RFZPGFLSSA-N	0	0	249.292	-1.922	1	30	endogenous,in-man	BAEFRN
N[C@@H](CS)C(=O)NC(=O)CC[C@@H]([NH3+])C(=O)[O-]	ZINC000095617711	574417012	/nfs/dbraw/zinc/41/70/12/574417012.db2.gz	XPAFFAFOIOJDEH-UHNVWZDZSA-N	0	0	249.292	-1.922	1	30	endogenous,in-man	BAEFRN
O=C([O-])[C@H](CS)NC(=O)[C@@H]1C[C@H](O)C[NH2+]1	ZINC000095617727	574417015	/nfs/dbraw/zinc/41/70/15/574417015.db2.gz	DTCRAYVKSFZQIQ-ZLUOBGJFSA-N	0	0	234.277	-1.792	1	30	endogenous,in-man	BAEFRN
O=C([O-])[C@H](CS)NC(=O)[C@@H]1C[C@@H](O)C[NH2+]1	ZINC000095617728	574417026	/nfs/dbraw/zinc/41/70/26/574417026.db2.gz	DTCRAYVKSFZQIQ-SRQIZXRXSA-N	0	0	234.277	-1.792	1	30	endogenous,in-man	BAEFRN
O=C([O-])[C@H](CS)NC(=O)[C@H]1C[C@H](O)C[NH2+]1	ZINC000095617729	574417029	/nfs/dbraw/zinc/41/70/29/574417029.db2.gz	DTCRAYVKSFZQIQ-JKUQZMGJSA-N	0	0	234.277	-1.792	1	30	endogenous,in-man	BAEFRN
O=C([O-])[C@H](CS)NC(=O)[C@H]1C[C@@H](O)C[NH2+]1	ZINC000095617730	574417002	/nfs/dbraw/zinc/41/70/02/574417002.db2.gz	DTCRAYVKSFZQIQ-PBXRRBTRSA-N	0	0	234.277	-1.792	1	30	endogenous,in-man	BAEFRN
NC(=O)CC(NC(=O)[C@@H]([NH3+])CS)C(=O)[O-]	ZINC000100386247	574417473	/nfs/dbraw/zinc/41/74/73/574417473.db2.gz	CNYPJKDWERAZEY-VKHMYHEASA-N	0	0	235.265	-1.480	1	30	endogenous,in-vitro	BAEFRN
NC(=O)CC(NC(=O)[C@H]([NH3+])CS)C(=O)[O-]	ZINC000100386250	574417457	/nfs/dbraw/zinc/41/74/57/574417457.db2.gz	CNYPJKDWERAZEY-GSVOUGTGSA-N	0	0	235.265	-1.480	1	30	endogenous,in-vitro	BAEFRN
NC(=O)CCC(NC(=O)[C@@H]([NH3+])CS)C(=O)[O-]	ZINC000100386264	574417501	/nfs/dbraw/zinc/41/75/01/574417501.db2.gz	LBEUKRMOLBEDIE-BYPYZUCNSA-N	0	0	249.292	-1.090	1	30	endogenous,in-vitro	BAEFRN
NC(=O)CCC(NC(=O)[C@H]([NH3+])CS)C(=O)[O-]	ZINC000100386268	574417517	/nfs/dbraw/zinc/41/75/17/574417517.db2.gz	LBEUKRMOLBEDIE-SCSAIBSYSA-N	0	0	249.292	-1.090	1	30	endogenous,in-vitro	BAEFRN
[NH3+][C@@H](CS)C(=O)NC(CO)C(=O)[O-]	ZINC000100386334	574417515	/nfs/dbraw/zinc/41/75/15/574417515.db2.gz	FXPPVXWGRYVLBS-VKHMYHEASA-N	0	0	208.239	-1.363	1	30	endogenous,in-vitro	BAEFRN
[NH3+][C@H](CS)C(=O)NC(CO)C(=O)[O-]	ZINC000100386339	574417499	/nfs/dbraw/zinc/41/74/99/574417499.db2.gz	FXPPVXWGRYVLBS-GSVOUGTGSA-N	0	0	208.239	-1.363	1	30	endogenous,in-vitro	BAEFRN
NC(=O)CC[C@@H]([NH3+])C(=O)NC(CS)C(=O)[O-]	ZINC000100386409	574417573	/nfs/dbraw/zinc/41/75/73/574417573.db2.gz	UPRCCEPVIKEXTJ-SCSAIBSYSA-N	0	0	249.292	-1.090	1	30	endogenous,in-vitro	BAEFRN
NC(=O)CC[C@H]([NH3+])C(=O)NC(CS)C(=O)[O-]	ZINC000100386413	574417549	/nfs/dbraw/zinc/41/75/49/574417549.db2.gz	UPRCCEPVIKEXTJ-BYPYZUCNSA-N	0	0	249.292	-1.090	1	30	endogenous,in-vitro	BAEFRN
[NH3+][C@H](CO)C(=O)NC(CS)C(=O)[O-]	ZINC000100387957	574418082	/nfs/dbraw/zinc/41/80/82/574418082.db2.gz	OQPFERNOVMRWQZ-GSVOUGTGSA-N	0	0	208.239	-1.363	1	30	endogenous,in-vitro	BAEFRN
[NH3+][C@@H](CO)C(=O)NC(CS)C(=O)[O-]	ZINC000100387960	574418091	/nfs/dbraw/zinc/41/80/91/574418091.db2.gz	OQPFERNOVMRWQZ-VKHMYHEASA-N	0	0	208.239	-1.363	1	30	endogenous,in-vitro	BAEFRN
[NH3+][C@@H](CS)C(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-]	ZINC000100770932	571813632	/nfs/dbraw/zinc/81/36/32/571813632.db2.gz	JQNFSWJEERESHM-HCWXCVPCSA-N	0	0	234.277	-1.710	1	30	endogenous,in-vitro	BAEFRN
[NH3+][C@@H](CS)C(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-]	ZINC000100770935	571813749	/nfs/dbraw/zinc/81/37/49/571813749.db2.gz	JQNFSWJEERESHM-NGJCXOISSA-N	0	0	234.277	-1.710	1	30	endogenous,in-vitro	BAEFRN
CO/N=C(\C#N)C(=O)NC1=NO[C@@H](CO)C1	ZINC000103181792	173491628	/nfs/dbraw/zinc/49/16/28/173491628.db2.gz	ODYFZBGPIODJDH-WXEKBURVSA-N	0	0	226.192	-1.277	1	30		BAEFRN
CC(NN)=C1C(=O)N(C)C(=O)N(C)C1=O	ZINC000103235897	187291415	/nfs/dbraw/zinc/29/14/15/187291415.db2.gz	SKUDCNJWFNNLEK-ONNFQVAWSA-N	0	0	212.209	-1.012	1	30		BAEFRN
C/C=C/C(=O)OCC1C[C@H](O)C(=O)[C@@H](O)C1=O	ZINC000143181667	187299020	/nfs/dbraw/zinc/29/90/20/187299020.db2.gz	PSJQCAMBOYBQEU-RVMAEBLNSA-N	0	0	242.227	-1.303	1	30		BAEFRN
N#CC[C@H]1N[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	ZINC000169321436	181047474	/nfs/dbraw/zinc/04/74/74/181047474.db2.gz	QFGXFUCVIXHJEO-QQGCVABSSA-N	0	0	202.210	-2.685	1	30		BAEFRN
N#CC[C@]1(O)O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000169371309	181046913	/nfs/dbraw/zinc/04/69/13/181046913.db2.gz	AFSZCRGSNMKZGJ-YQXRAVKXSA-N	0	0	219.193	-2.938	1	30		BAEFRN
N#CC[C@]1(O)O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000169371310	181047299	/nfs/dbraw/zinc/04/72/99/181047299.db2.gz	AFSZCRGSNMKZGJ-RLMOJYMMSA-N	0	0	219.193	-2.938	1	30		BAEFRN
N#CC[C@]1(O)O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000169371311	181046654	/nfs/dbraw/zinc/04/66/54/181046654.db2.gz	AFSZCRGSNMKZGJ-OMKQZNDVSA-N	0	0	219.193	-2.938	1	30		BAEFRN
N#CC[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000169371469	181045944	/nfs/dbraw/zinc/04/59/44/181045944.db2.gz	GUAMQCQSVFTRNN-WCMLQCRESA-N	0	0	203.194	-2.258	1	30		BAEFRN
N#CC[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000169371470	181045650	/nfs/dbraw/zinc/04/56/50/181045650.db2.gz	GUAMQCQSVFTRNN-RLMOJYMMSA-N	0	0	203.194	-2.258	1	30		BAEFRN
N#CC[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000169371471	181045906	/nfs/dbraw/zinc/04/59/06/181045906.db2.gz	GUAMQCQSVFTRNN-SHGPDSBTSA-N	0	0	203.194	-2.258	1	30		BAEFRN
NC1=CC=C[C@H](N)N1OS(=O)(=O)[O-]	ZINC000205468538	348527953	/nfs/dbraw/zinc/52/79/53/348527953.db2.gz	TVBJHVSIXKFWSU-SCSAIBSYSA-N	0	0	207.211	-1.323	2	30		BAEFRN
Nc1ccn([C@H](C=O)C[C@@H](C=O)CO)c(=O)n1	ZINC000017120568	181760985	/nfs/dbraw/zinc/76/09/85/181760985.db2.gz	YTJMNKKBNCPWSS-YUMQZZPRSA-N	0	0	239.231	-1.237	3	30		BAEFRN
C=CC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000033830361	187208315	/nfs/dbraw/zinc/20/83/15/187208315.db2.gz	ZEGGZNOPAPRAIG-SPFKKGSWSA-N	0	0	248.275	-1.233	3	30	biogenic,in-vitro	BAEFRN