smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCCC#Cc1nc2c(ncnc2N)n1[C@@H]1SC[C@@H](O)[C@H]1O	ZINC000066124291	215013956	/nfs/dbraw/zinc/01/39/56/215013956.db2.gz	FATRRHZCCXPNJR-DDHOLCJHSA-N	0	0	333.417	0.917	1	30		ECEFRN
CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	ZINC000027085098	202151746	/nfs/dbraw/zinc/15/17/46/202151746.db2.gz	DMBZWRWTMPUDIV-KGLIPLIRSA-N	0	0	335.404	0.757	1	30		ECEFRN
COC1=C(NC(C)=O)C(=O)c2nc3n(c2C1=O)CC[C@@H]3OC(C)=O	ZINC000027434250	202155080	/nfs/dbraw/zinc/15/50/80/202155080.db2.gz	MPIKONQNGZXVAO-QMMMGPOBSA-N	0	0	333.300	0.264	1	30		ECEFRN
O=C1N[C@]2(CSC3=C2C(=O)c2ccccc2C3=O)C(=O)N1CCO	ZINC000028124431	202165913	/nfs/dbraw/zinc/16/59/13/202165913.db2.gz	GVIYAYCRSOTXOB-INIZCTEOSA-N	0	0	344.348	0.349	1	30		ECEFRN
O=C(CCCCN1C(=O)c2ccc([N+](=O)[O-])cc2S1(=O)=O)NO	ZINC000103266729	204070719	/nfs/dbraw/zinc/07/07/19/204070719.db2.gz	QIIWLRZYLTVBCA-UHFFFAOYSA-N	0	0	343.317	0.415	1	30		ECEFRN
C=C[C@H](CC(=O)[O-])NC(=O)CCC(=O)Nc1ccc(C(N)=[NH2+])cc1	ZINC000001535966	209756409	/nfs/dbraw/zinc/75/64/09/209756409.db2.gz	PIRXYAUTLUXBAZ-LLVKDONJSA-N	0	0	332.360	0.835	1	30		ECEFRN
COCC1(COC)Oc2ccc(C#N)cc2[C@@H](NC(C)=NC#N)[C@@H]1O	ZINC000027215173	202153062	/nfs/dbraw/zinc/15/30/62/202153062.db2.gz	WJPZSKCWLFOZJW-CVEARBPZSA-N	0	0	344.371	0.873	1	30		ECEFRN
CC(C)(C)c1ccc(/C=N/O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1	ZINC000028524250	202171202	/nfs/dbraw/zinc/17/12/02/202171202.db2.gz	UCMIUYXRRJKJPY-JOKQAVFASA-N	0	0	339.388	0.135	1	30		ECEFRN
N#Cc1c(N)n(-c2ccc(Cl)cc2)c(=O)nc1Cn1cncn1	ZINC000101688571	204019634	/nfs/dbraw/zinc/01/96/34/204019634.db2.gz	NZVGAIZFQMFMLI-UHFFFAOYSA-N	0	0	327.735	0.810	1	30		ECEFRN
COc1ccc(S(=O)(=O)N2CCSC[C@H]2C(=O)NO)cc1	ZINC000013801728	581097699	/nfs/dbraw/zinc/09/76/99/581097699.db2.gz	SKVZRQFKXKDXCW-NSHDSACASA-N	0	0	332.403	0.307	1	30		ECEFRN
CSCC[C@H](NC(=O)CCCC[NH2+]C[C@@H](N)CS)C(=O)[O-]	ZINC000026666580	202146371	/nfs/dbraw/zinc/14/63/71/202146371.db2.gz	CUDOQRFLUVNTOK-MNOVXSKESA-N	0	0	337.511	0.326	1	30		ECEFRN
CC(=O)NC[C@H]1CN(c2ccc(-n3ncc(C#N)n3)c(F)c2)C(=O)O1	ZINC000028021645	202164638	/nfs/dbraw/zinc/16/46/38/202164638.db2.gz	KSYCBBLBMFMJBO-LBPRGKRZSA-N	0	0	344.306	0.739	1	30		ECEFRN
CC(=O)/C=C1/C(=O)N2[C@@H]1[S@@](=O)C(C)(C)[C@@H]2C(=O)OC(C)(C)C	ZINC000038148913	202398327	/nfs/dbraw/zinc/39/83/27/202398327.db2.gz	INHKASQCANMKPR-AYKMTHERSA-N	0	0	327.402	0.921	1	30		ECEFRN
CN1CC(=O)N[C@@]2(CSC3=C2C(=O)c2ccccc2C3=O)C1=O	ZINC000040424145	202438729	/nfs/dbraw/zinc/43/87/29/202438729.db2.gz	TYYSPGZHBMONMP-MRXNPFEDSA-N	0	0	328.349	0.394	1	30		ECEFRN
CCOC(=O)c1cnc2c(c1)c(C#N)cn2CC(=O)NCCOC	ZINC000072323513	203201068	/nfs/dbraw/zinc/20/10/68/203201068.db2.gz	IXRKDKYPZYLVTQ-UHFFFAOYSA-N	0	0	330.344	0.847	2	30		ECEFRN
CC(=O)C[C@H]1[C@@]2([N+](=O)[O-])CN(C)C[C@]1([N+](=O)[O-])C(=O)c1ccccc12	ZINC000020494249	277956340	/nfs/dbraw/zinc/95/63/40/277956340.db2.gz	JLWNIFHVRYGTIT-NUEKZKHPSA-N	0	0	347.327	0.911	2	30		ECEFRN
CCCCC#Cc1nc2c(ncn2[C@@H]2[C@H]3C[C@H]3[C@@H](O)[C@H]2O)c(N)n1	ZINC000103248048	219275650	/nfs/dbraw/zinc/27/56/50/219275650.db2.gz	IVOZJYYXCJCRGN-HLXQIYJLSA-N	0	0	327.388	0.863	1	30		ECEFRN
CC(=O)NCc1cccc(-c2csc(NC(=N)NCCO)n2)c1	ZINC000026990425	202151527	/nfs/dbraw/zinc/15/15/27/202151527.db2.gz	OJQGPCXLDVRTFU-UHFFFAOYSA-N	0	0	333.417	0.974	1	30		ECEFRN
CC(C)(C)c1ccc(/C=N/O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)cc1	ZINC000028524253	202171637	/nfs/dbraw/zinc/17/16/37/202171637.db2.gz	UCMIUYXRRJKJPY-BBPOGUNKSA-N	0	0	339.388	0.135	1	30		ECEFRN
COc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@H](C)[C@@H](O)[C@@](C)(O)[C@@H]1O	ZINC000013312316	201056776	/nfs/dbraw/zinc/05/67/76/201056776.db2.gz	CVXJXGVRIVGSFV-AQHGXEDSSA-N	0	0	334.324	0.199	1	30		ECEFRN
CN(CCC[n+]1ccn(C)c1C=N[O-])S(=O)(=O)C(F)(F)F	ZINC000028769752	202176668	/nfs/dbraw/zinc/17/66/68/202176668.db2.gz	SISBPDWWNIESSS-UHFFFAOYSA-O	0	0	329.324	0.292	1	30		ECEFRN
C[C@H]1C(=O)C(=O)C2[C@@](C)(C3C=CC(=O)O3)C[C@H]3OC(=O)C[C@@H]1[C@@]23CO	ZINC000027767581	212577669	/nfs/dbraw/zinc/57/76/69/212577669.db2.gz	DZUPERLPUSHCBM-BKUDNDNKSA-N	0	0	348.351	0.819	1	30		ECEFRN
C=C[C@H]1O[C@@H](n2cnc3c2[nH]c(Cl)nc3=NOC)[C@H](O)[C@@H]1O	ZINC000003985910	210096722	/nfs/dbraw/zinc/09/67/22/210096722.db2.gz	NXIRSLRYLSFOHD-IOSLPCCCSA-N	0	0	327.728	0.258	1	30		ECEFRN
Cc1cc(Br)c(S(C)(=O)=O)cc1C(=O)N=C(N)N	ZINC000003946338	210094715	/nfs/dbraw/zinc/09/47/15/210094715.db2.gz	YNYSKRCZLQPSHY-UHFFFAOYSA-N	0	0	334.195	0.575	1	30		ECEFRN
COc1ccc2c(c1)[n+]([O-])c(C#N)c([N-]C(=O)c1ccco1)[n+]2[O-]	ZINC000103147786	219261434	/nfs/dbraw/zinc/26/14/34/219261434.db2.gz	ZWJSLUSGHCNUEU-UHFFFAOYSA-N	0	0	326.268	0.832	1	30		ECEFRN
CCc1oc(=O)cc2c1C[C@H]1OC(=O)[C@]3(C)[C@H]1[C@]2(C)[C@H]1O[C@H]1[C@@H]3O	ZINC000014612031	290954054	/nfs/dbraw/zinc/95/40/54/290954054.db2.gz	UEZYUDAMQBJVJP-ZBLLOSQXSA-N	0	0	332.352	0.706	1	30	biogenic,in-vitro	ECEFRN
CC1=C[C@H]2[C@@H](CC(CO)=C[C@H]3[C@@H]4C(C)(C)[C@]4(O)[C@H](O)[C@H](C)[C@]23O)C1=O	ZINC000095099239	560062548	/nfs/dbraw/zinc/06/25/48/560062548.db2.gz	RTJAYUGZUOLFMY-BRDDUJNBSA-N	0	0	348.439	0.815	1	30	biogenic,in-vitro	ECEFRN
C#CCn1c(=O)c2c(nc(/C=C/c3cccc(O)c3)n2C)n(C)c1=O	ZINC000013804959	211642563	/nfs/dbraw/zinc/64/25/63/211642563.db2.gz	FJDBEAWFOVMSSI-CMDGGOBGSA-N	0	0	336.351	0.943	1	30		ECEFRN
CC(=O)O[C@H]1C(=O)C(C)=CC[C@]12[C@@H]1[C@@H](O[C@@]2(C)O)C(=O)OC[C@H]1C	ZINC000014950013	571728445	/nfs/dbraw/zinc/72/84/45/571728445.db2.gz	RFOIMKJJHPMORA-BWXQBOFDSA-N	0	0	338.356	0.740	1	30	endogenous,in-man	ECEFRN
CC#CC(=O)N[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1	ZINC000040379667	213294342	/nfs/dbraw/zinc/29/43/42/213294342.db2.gz	BSZXYQSSDRELGX-RHZHCTOVSA-N	0	0	325.361	0.522	1	30		ECEFRN
C=C1C[C@@](Cn2ccc(=O)[nH]c2=O)(c2ccc(OC)cc2)OC1=O	ZINC000001642822	209772164	/nfs/dbraw/zinc/77/21/64/209772164.db2.gz	MOBVDQIZDTYGNW-QGZVFWFLSA-N	0	0	328.324	0.944	1	30		ECEFRN
CC1=C[C@H]2[C@@H](CC(CO)=C[C@@H]3[C@@H]4C(C)(C)[C@]4(O)[C@H](O)[C@@H](C)[C@]23O)C1=O	ZINC000095099237	560062526	/nfs/dbraw/zinc/06/25/26/560062526.db2.gz	RTJAYUGZUOLFMY-SWHUXSPFSA-N	0	0	348.439	0.815	1	30	biogenic,in-vitro	ECEFRN
Nc1nc(C#C[C@H](O)C2(O)CCC2)cn2nc(-c3ccco3)nc12	ZINC000028346542	581095917	/nfs/dbraw/zinc/09/59/17/581095917.db2.gz	PLQJXYXBJJQGNN-LBPRGKRZSA-N	0	0	325.328	0.594	1	30		ECEFRN
COCC(=O)[C@H]1CCn2c1nc1c2C(=O)C(C)=C(NC(C)=O)C1=N	ZINC000040641436	213363900	/nfs/dbraw/zinc/36/39/00/213363900.db2.gz	WJERLHQSFHLBMG-SECBINFHSA-N	0	0	330.344	0.560	1	30		ECEFRN
CCNc1cc(-c2n[nH]c(CCCNC(=NC)NC#N)n2)ccn1	ZINC000026266708	212511877	/nfs/dbraw/zinc/51/18/77/212511877.db2.gz	GNYYITTYXRSCRG-UHFFFAOYSA-N	0	0	327.396	0.877	1	30		ECEFRN
CCCCCCCCN1C(=O)CS[C@H]1[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000095553043	218435644	/nfs/dbraw/zinc/43/56/44/218435644.db2.gz	YCKGMMINRQMMHO-VMMWWAARSA-N	0	0	347.477	0.730	1	30		ECEFRN
Nc1nc(C#C[C@@H](O)C2(O)CCC2)cn2nc(-c3ccco3)nc12	ZINC000028346537	581095966	/nfs/dbraw/zinc/09/59/66/581095966.db2.gz	PLQJXYXBJJQGNN-GFCCVEGCSA-N	0	0	325.328	0.594	1	30		ECEFRN
CC=C1C(=O)C(N2CC2)=C([C@H](COC(N)=O)OCC)C(=O)C1N1CC1	ZINC000101262153	219119682	/nfs/dbraw/zinc/11/96/82/219119682.db2.gz	CLUBTRPKWPEXHY-NSHDSACASA-N	0	0	349.387	0.188	1	30		ECEFRN
Cc1cc(Nc2ncccn2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N	ZINC000003918708	210094272	/nfs/dbraw/zinc/09/42/72/210094272.db2.gz	KVSBIOOFQZIJHB-UHFFFAOYSA-N	0	0	348.388	0.346	1	30		ECEFRN
CONC(=S)N/N=C1/c2cc(Cl)ccc2N(CN(C)C)C1=O	ZINC000066104460	215012788	/nfs/dbraw/zinc/01/27/88/215012788.db2.gz	BOMPJWWTHAOEOS-PTNGSMBKSA-N	0	0	341.824	0.935	1	30		ECEFRN
N[C@@H](CCCC[NH3+])C(=O)ON[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000040743183	213380291	/nfs/dbraw/zinc/38/02/91/213380291.db2.gz	LSXFBSFZMZWBKD-ZFWWWQNUSA-N	0	0	348.403	0.668	1	30		ECEFRN
CN(C)OS(=O)(=O)c1ccc2nc(S(N)(=O)=O)sc2c1	ZINC000040455083	213305680	/nfs/dbraw/zinc/30/56/80/213305680.db2.gz	GSDAWLJEZSFKIV-UHFFFAOYSA-N	0	0	337.404	0.126	1	30		ECEFRN
C[C@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)N(C)C	ZINC000026380028	212516887	/nfs/dbraw/zinc/51/68/87/212516887.db2.gz	GGDPCRVSMNGPSX-SECBINFHSA-N	0	0	346.365	0.097	1	30		ECEFRN
C/C(=N/NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1cccc[n+]1[O-]	ZINC000005892506	210553661	/nfs/dbraw/zinc/55/36/61/210553661.db2.gz	WQXYSHMRAYLZGM-UVTDQMKNSA-N	0	0	336.329	0.931	1	30		ECEFRN
CC1=C[C@H]2[C@@H](CC(CO)=C[C@@H]3[C@@H]4C(C)(C)[C@]4(O)[C@H](O)[C@H](C)[C@]23O)C1=O	ZINC000095099236	560062509	/nfs/dbraw/zinc/06/25/09/560062509.db2.gz	RTJAYUGZUOLFMY-FGQLFNJDSA-N	0	0	348.439	0.815	1	30	biogenic,in-vitro	ECEFRN
Cc1ccc2c(c1)/C(=N/NC(=S)NO)C(=O)N2CN1CCOCC1	ZINC000066077107	215006649	/nfs/dbraw/zinc/00/66/49/215006649.db2.gz	AEULLFPHPIIASQ-SSZFMOIBSA-N	0	0	349.416	0.189	1	30		ECEFRN
O=C(NO)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1	ZINC000072119780	216013498	/nfs/dbraw/zinc/01/34/98/216013498.db2.gz	RMGVMMUDGVEETO-IRXDYDNUSA-N	0	0	339.395	0.934	1	30		ECEFRN
Cc1nccn1-c1cc(C)c(C(=O)N=C(N)N)cc1S(C)(=O)=O	ZINC000013763136	211635328	/nfs/dbraw/zinc/63/53/28/211635328.db2.gz	BFCBIXDAONCBHY-UHFFFAOYSA-N	0	0	335.389	0.306	1	30		ECEFRN
Cc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)C(C)(C)[C@@]2(C)O	ZINC000013555837	211577338	/nfs/dbraw/zinc/57/73/38/211577338.db2.gz	GTXCURWEZFFZST-AWEZNQCLSA-N	0	0	325.390	0.182	1	30		ECEFRN
CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@@H]1[C@H](O)C[C@@H](O)[C@@]2(C)[C@@]12CO2	ZINC000103202019	219269175	/nfs/dbraw/zinc/26/91/75/219269175.db2.gz	ITQQMAVTWVTSLX-DMUYQFPZSA-N	0	0	338.400	0.944	1	30		ECEFRN
COC1(OC)CNC(=N[N+](=O)[O-])N(Cc2ccc(Cl)nc2)C1	ZINC000103279365	219282522	/nfs/dbraw/zinc/28/25/22/219282522.db2.gz	DUOMRVPKUFFVNE-UHFFFAOYSA-N	0	0	329.744	0.677	1	30		ECEFRN
COC(=O)CC[C@@H](NC(=S)N/N=C(\C)c1ccc[nH]1)C(=O)OC	ZINC000073351217	216380267	/nfs/dbraw/zinc/38/02/67/216380267.db2.gz	AOSZQLJTMSPVJX-LBFZPMSMSA-N	0	0	340.405	0.698	1	30		ECEFRN
CCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1NC(C)=O	ZINC000017307761	211964508	/nfs/dbraw/zinc/96/45/08/211964508.db2.gz	CTRCWYGGVOETGG-ALYAQQCSSA-N	0	0	347.452	0.697	1	30		ECEFRN
CCC(CC)O[C@@H]1C=C(C(=O)[O-])C[C@H](NC(=[NH2+])NC)[C@H]1NC(C)=O	ZINC000169311067	528805784	/nfs/dbraw/zinc/80/57/84/528805784.db2.gz	PBKBKOFDKDJXHL-BFHYXJOUSA-N	0	0	340.424	0.382	1	30		ECEFRN
C[C@@H]1CO[C@H]2C(C[NH2+]C3CC3)=C(F)C=C3C(=O)C(C(=O)[O-])=CN1[C@H]32	ZINC000053006590	214160300	/nfs/dbraw/zinc/16/03/00/214160300.db2.gz	KSZJJFNJKFDTPQ-VXSYNFHWSA-N	0	0	334.347	0.911	1	30		ECEFRN
COC(=O)CC[C@@H](NC(=S)N/N=C/c1ccco1)C(=O)OC	ZINC000001629687	209770759	/nfs/dbraw/zinc/77/07/59/209770759.db2.gz	DIYAVNQOEMXQKA-WWNSAXIVSA-N	0	0	327.362	0.572	1	30		ECEFRN
COC1=C(C)C(=O)c2c(c(CO)c(C)n2CCN2CCOCC2)C1=O	ZINC000026996383	212543814	/nfs/dbraw/zinc/54/38/14/212543814.db2.gz	ICSRTCACSACGNO-UHFFFAOYSA-N	0	0	348.399	0.920	1	30		ECEFRN
COCC(=O)[C@@H]1CCn2c1nc1c2C(=O)C(C)=C(NC(C)=O)C1=N	ZINC000040641433	213363869	/nfs/dbraw/zinc/36/38/69/213363869.db2.gz	WJERLHQSFHLBMG-VIFPVBQESA-N	0	0	330.344	0.560	1	30		ECEFRN
COc1cc2c(c3c1C1=C(C(=O)CC1)C(=O)C3)[C@@H]([C@@H](O)CO)CO2	ZINC000032841033	571746451	/nfs/dbraw/zinc/74/64/51/571746451.db2.gz	QEIDPNWKOZPLQZ-MFKMUULPSA-N	0	0	330.336	0.766	1	30	endogenous,in-man	ECEFRN
CC#CCOc1ccc(S(=O)(=O)N(C)CCC(=O)NO)cc1	ZINC000003820778	210077001	/nfs/dbraw/zinc/07/70/01/210077001.db2.gz	RWOPWLLDIYQNCW-UHFFFAOYSA-N	0	0	326.374	0.605	1	30		ECEFRN
N[C@H](C(=O)NO)C(=O)N1CCC2(CC1)CCNc1ccccc1O2	ZINC000035269444	213017442	/nfs/dbraw/zinc/01/74/42/213017442.db2.gz	XDXVDGQANNUCJI-CYBMUJFWSA-N	0	0	334.376	0.075	1	30		ECEFRN
CS(=O)(=O)c1cc(C(=O)N=C(N)N)c(N)cc1N1CCCCC1	ZINC000013763113	135703161	/nfs/dbraw/zinc/70/31/61/135703161.db2.gz	FQIMGIJTBODBQG-UHFFFAOYSA-N	0	0	339.421	0.076	1	30		ECEFRN
CN(CCC[n+]1ccn(C)c1C=N[O-])S(=O)(=O)c1ccccc1	ZINC000028770429	212636395	/nfs/dbraw/zinc/63/63/95/212636395.db2.gz	DBWAJWLEVZLYCW-UHFFFAOYSA-O	0	0	337.425	0.832	1	30		ECEFRN
CC1=C[C@H](O)[C@@H](O)[C@@]2(C)C1=CC(=O)[C@@]1(C)[C@H]3C(=O)O[C@H]([C@@H]3C)[C@H](O)[C@@H]12	ZINC000049021114	213977633	/nfs/dbraw/zinc/97/76/33/213977633.db2.gz	GAVAUJBDPWVDRK-MDRFCZBNSA-N	0	0	348.395	0.358	1	30	biogenic,in-vitro	ECEFRN
COc1ccc(S(=O)(=O)N2CCSC[C@@H]2C(=O)NO)cc1	ZINC000013801725	581097614	/nfs/dbraw/zinc/09/76/14/581097614.db2.gz	SKVZRQFKXKDXCW-LLVKDONJSA-N	0	0	332.403	0.307	1	30		ECEFRN
CCCCNC1=CC(=O)c2c(cnc3c2c(=O)n(C)c(=O)n3C)C1=O	ZINC000102253738	219192003	/nfs/dbraw/zinc/19/20/03/219192003.db2.gz	PRKXHSCITJTPTD-UHFFFAOYSA-N	0	0	342.355	0.285	1	30		ECEFRN
CS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1Oc1cccnc1	ZINC000003916408	210093636	/nfs/dbraw/zinc/09/36/36/210093636.db2.gz	YLQQXDGYYBJFKG-UHFFFAOYSA-N	0	0	334.357	0.691	1	30		ECEFRN
CNC(=[NH2+])NC[C@]1(C)[C@H]2CC3=C(C(=O)[O-])[C@@](O)(C=O)C[C@]31[C@H](C)CC2	ZINC000085548969	290954472	/nfs/dbraw/zinc/95/44/72/290954472.db2.gz	BPAMSFKBCGOSCK-NCKDPUMBSA-N	0	0	349.431	0.888	1	30	biogenic,in-vitro	ECEFRN
N#Cc1cc2c(N)ncnc2nc1Nc1ccc(S(N)(=O)=O)cc1	ZINC000073140749	216355272	/nfs/dbraw/zinc/35/52/72/216355272.db2.gz	IXGYMRBBOWQFDT-UHFFFAOYSA-N	0	0	341.356	0.870	1	30		ECEFRN
O=C(CCCN1C(=O)c2ccc([N+](=O)[O-])cc2S1(=O)=O)NO	ZINC000103266785	219278850	/nfs/dbraw/zinc/27/88/50/219278850.db2.gz	XJNLAFABMBTXQE-UHFFFAOYSA-N	0	0	329.290	0.025	1	30		ECEFRN
CCC[C@](C#N)(CC)NC(=O)c1cn(C)nc1OS(C)(=O)=O	ZINC000103290603	219284268	/nfs/dbraw/zinc/28/42/68/219284268.db2.gz	RQDJGBKQQVIDBC-ZDUSSCGKSA-N	0	0	328.394	0.961	1	30		ECEFRN
C=c1c(NC(C)=O)c(O)c2[nH]c3n(c=2c1=O)CCC=3C(=O)COC	ZINC000040639946	213362679	/nfs/dbraw/zinc/36/26/79/213362679.db2.gz	LKIISDMVFZATAV-SECBINFHSA-N	0	0	331.328	0.375	1	30		ECEFRN
CNC(=O)[C@@H]1CCCNN1C(=O)[C@H](CC(C)C)[C@H](C)C(=O)NO	ZINC000003823390	210076756	/nfs/dbraw/zinc/07/67/56/210076756.db2.gz	OZXWOPIPFLIZIC-TUAOUCFPSA-N	0	0	328.413	0.032	1	30		ECEFRN
CN(c1nc(N)c(C(=O)N=C(N)N)nc1Cl)C1CCCCC1	ZINC000040896929	213398528	/nfs/dbraw/zinc/39/85/28/213398528.db2.gz	KTIGWJIXNABKPS-UHFFFAOYSA-N	0	0	325.804	0.895	1	30		ECEFRN
CC1=C[C@H]2[C@@H](CC(CO)=C[C@H]3[C@@H]4C(C)(C)[C@]4(O)[C@H](O)[C@@H](C)[C@]23O)C1=O	ZINC000095099240	560062543	/nfs/dbraw/zinc/06/25/43/560062543.db2.gz	RTJAYUGZUOLFMY-YKAYZTAPSA-N	0	0	348.439	0.815	1	30	biogenic,in-vitro	ECEFRN
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(C)=O)C[C@@](C)(O)[C@@]13O[C@@H]1[C@@H]1O[C@]1(C)[C@H]23	ZINC000005166674	560110196	/nfs/dbraw/zinc/11/01/96/560110196.db2.gz	ZLXIFWIIPCMMHF-BJVHOVFPSA-N	0	0	336.340	0.096	1	30	biogenic	ECEFRN
CCOC(=O)C[n+]1cc(CO)c(C=NNc2ccccn2)c([O-])c1C	ZINC000003924406	210094511	/nfs/dbraw/zinc/09/45/11/210094511.db2.gz	OQDFTULRDZIWML-UHFFFAOYSA-O	0	0	345.379	0.885	1	30		ECEFRN
NC(N)=NC(=O)c1nc(Cl)c(N2CCc3ccccc32)nc1N	ZINC000040881379	213397147	/nfs/dbraw/zinc/39/71/47/213397147.db2.gz	UXXZTQXVIDQWBN-UHFFFAOYSA-N	0	0	331.767	0.820	1	30		ECEFRN
CC1=CC(=O)O[C@@]2(C)C1=CC(=O)[C@@]1(C)[C@H]3C(=O)O[C@H]([C@@H]3C)[C@H](O)[C@H]21	ZINC000038541738	560086025	/nfs/dbraw/zinc/08/60/25/560086025.db2.gz	QKHWJWPXNHNLGR-LSJAIYNUSA-N	0	0	332.352	0.932	1	30	biogenic,in-vitro	ECEFRN
COc1cccc(N=Nc2c(=O)[n-]n3c2[nH]c2c(c3=O)CCC2)c1	ZINC000101707791	219158230	/nfs/dbraw/zinc/15/82/30/219158230.db2.gz	QOOFMAWDIGLTDY-UYRXBGFRSA-N	0	0	325.328	0.641	3	30		ECEFRN
CONC(=S)N/N=C1/c2cc(F)ccc2N(CN(C)C)C1=O	ZINC000066101713	215011324	/nfs/dbraw/zinc/01/13/24/215011324.db2.gz	WWFSYBKGGXRBHQ-PTNGSMBKSA-N	0	0	325.369	0.421	1	30		ECEFRN
Cc1ccc(S(=O)(=O)N2CC3(C[C@H]2C(=O)NO)OCCO3)cc1	ZINC000040424640	213302545	/nfs/dbraw/zinc/30/25/45/213302545.db2.gz	XIGAJUVEUZPGFO-LBPRGKRZSA-N	0	0	342.373	0.007	1	30		ECEFRN
COC(N)=NS(=O)(=O)c1ccc(I)cc1	ZINC000013808087	211641984	/nfs/dbraw/zinc/64/19/84/211641984.db2.gz	KXVYABMIQRZTHE-UHFFFAOYSA-N	0	0	340.142	0.941	1	30		ECEFRN
COc1cc2c(c3c1C1=C(C(=O)CC1)C(=O)C3)[C@@H]([C@H](O)CO)CO2	ZINC000032841035	571746277	/nfs/dbraw/zinc/74/62/77/571746277.db2.gz	QEIDPNWKOZPLQZ-ZWNOBZJWSA-N	0	0	330.336	0.766	1	30	endogenous,in-man	ECEFRN
C=C1C(=O)O[C@H]2[C@@H]1[C@@H]1OC(=O)C(=C)[C@@H]1[C@@](C)([C@@H]1CO1)[C@H]2OC(C)=O	ZINC000523042015	290952552	/nfs/dbraw/zinc/95/25/52/290952552.db2.gz	JLGWNDMZRXOKFW-FIPMKTHTSA-N	0	0	334.324	0.532	1	30	biogenic	ECEFRN
CN(C)S(=O)(=O)/N=C/c1cccc(/C=N/S(=O)(=O)N(C)C)c1	ZINC000001655002	209776019	/nfs/dbraw/zinc/77/60/19/209776019.db2.gz	YVEUTFCURGCAEP-UTLPMFLDSA-N	0	0	346.434	0.137	1	30		ECEFRN
NC(N)=NC(=O)CCCCCCCCCCCC(=O)N=C(N)N	ZINC000028956627	212646129	/nfs/dbraw/zinc/64/61/29/212646129.db2.gz	OLGCXMFPVUKGBH-UHFFFAOYSA-N	0	0	326.445	0.878	1	30		ECEFRN
COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)cc1	ZINC000073156566	216357067	/nfs/dbraw/zinc/35/70/67/216357067.db2.gz	DJMQXPCPECZLJL-UHFFFAOYSA-N	0	0	348.384	0.910	1	30		ECEFRN
COc1cc2c(c3c1C1=C(C(=O)CC1)C(=O)C3)[C@H]([C@@H](O)CO)CO2	ZINC000032841032	571746065	/nfs/dbraw/zinc/74/60/65/571746065.db2.gz	QEIDPNWKOZPLQZ-GWCFXTLKSA-N	0	0	330.336	0.766	1	30	endogenous,in-man	ECEFRN
CC=C1C(=O)C(N2CC2)=C([C@@H](COC(N)=O)OCC)C(=O)C1N1CC1	ZINC000101262147	219119413	/nfs/dbraw/zinc/11/94/13/219119413.db2.gz	CLUBTRPKWPEXHY-LLVKDONJSA-N	0	0	349.387	0.188	1	30		ECEFRN
O=C(NO)c1cnc(N2C[C@H]3[C@@H](C2)[C@@H]3NC(=O)c2ccccc2)nc1	ZINC000101932605	219174431	/nfs/dbraw/zinc/17/44/31/219174431.db2.gz	JPXIOPZATRMYDQ-WDNDVIMCSA-N	0	0	339.355	0.460	1	30		ECEFRN
C[C@@H](O)[C@H](C(=O)NO)N1Cc2cc(Br)ccc2C1=O	ZINC000066066206	215005341	/nfs/dbraw/zinc/00/53/41/215005341.db2.gz	MHTASTDLPOICHL-LHLIQPBNSA-N	0	0	329.150	0.660	1	30		ECEFRN
C[C@@H](O)[C@@H](NC(=O)N1CCC(C#Cc2ccccc2)CC1)C(=O)NO	ZINC000066098487	215009753	/nfs/dbraw/zinc/00/97/53/215009753.db2.gz	HPQPBKRFFVJYJP-CZUORRHYSA-N	0	0	345.399	0.715	1	30		ECEFRN
CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)C[n+]2ccccc2)cc1	ZINC000103174806	219265756	/nfs/dbraw/zinc/26/57/56/219265756.db2.gz	UUWUGVSROSQIOM-UHFFFAOYSA-O	0	0	334.377	0.438	1	30		ECEFRN
Cn1cc(C(=O)NC2(C#N)CCCCC2)c(OS(C)(=O)=O)n1	ZINC000103289404	219284437	/nfs/dbraw/zinc/28/44/37/219284437.db2.gz	HAOZBIMHLMISQX-UHFFFAOYSA-N	0	0	326.378	0.715	1	30		ECEFRN
C=C1[C@@H](OC(C)=O)CC[C@]2(C)CC[C@@H](C(O)(CO)CO)C[C@@]12O	ZINC000015208933	290952545	/nfs/dbraw/zinc/95/25/45/290952545.db2.gz	HWCNZSOYAGQUOW-WBTNSWJXSA-N	0	0	328.405	0.521	1	30	biogenic,in-vitro	ECEFRN
COC(=O)CC[C@H](NC(=S)N/N=C(\C)c1ccc[nH]1)C(=O)OC	ZINC000073351216	216380883	/nfs/dbraw/zinc/38/08/83/216380883.db2.gz	AOSZQLJTMSPVJX-DTQASYIRSA-N	0	0	340.405	0.698	1	30		ECEFRN
C=C[C@H]1OC(=O)C=C2C1=C[C@H]1OC(=O)[C@]3(C)[C@H]1[C@]2(C)[C@H]1O[C@H]1[C@@H]3O	ZINC000040420318	213301923	/nfs/dbraw/zinc/30/19/23/213301923.db2.gz	GYGGJZCRRDXTBB-XCDMZMAZSA-N	0	0	330.336	0.660	1	30		ECEFRN
COc1cc2c(c3c1C1=C(C(=O)CC1)C(=O)C3)[C@H]([C@H](O)CO)CO2	ZINC000032841034	571746109	/nfs/dbraw/zinc/74/61/09/571746109.db2.gz	QEIDPNWKOZPLQZ-GXFFZTMASA-N	0	0	330.336	0.766	1	30	endogenous,in-man	ECEFRN
COC(=S)NCc1ccc(O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)cc1	ZINC000085877521	574416831	/nfs/dbraw/zinc/41/68/31/574416831.db2.gz	ZOIAMMQYAZSWRX-DZDQQLMUSA-N	0	0	343.401	0.325	1	30	endogenous,in-man	ECEFRN
CCOC(=O)C[n+]1cc(CO)c(CN=Nc2ncccn2)c([O-])c1C	ZINC000003924408	210094456	/nfs/dbraw/zinc/09/44/56/210094456.db2.gz	VGZXMBZPQAPHIL-UHFFFAOYSA-O	0	0	346.367	0.280	1	30		ECEFRN
CC(=O)N1CCN([C@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2O)C(=O)C1	ZINC000026286571	202141537	/nfs/dbraw/zinc/14/15/37/202141537.db2.gz	LLRGUPFPLHFOKJ-IRXDYDNUSA-N	0	0	343.383	0.822	1	30		ECEFRN
CC1(C)O[C@@H]2[C@@H]3OC(C)(C)OC[C@H]3O[C@]2(c2nc(C#N)c(N)o2)O1	ZINC000031871515	202212194	/nfs/dbraw/zinc/21/21/94/202212194.db2.gz	HZQUCEPQNXRVFR-MSFDSXBXSA-N	0	0	337.332	0.983	1	30		ECEFRN
CN(CC(=O)[N-]S(=O)(=O)c1nc2ccc(O)cc2s1)C(N)=[NH2+]	ZINC000027196952	202152714	/nfs/dbraw/zinc/15/27/14/202152714.db2.gz	JSBXKENODQYJRW-UHFFFAOYSA-N	0	0	343.390	0.472	1	30		ECEFRN
CC(=O)Nc1ccc(S(=O)(=O)N/N=C/c2cccc[n+]2[O-])cc1	ZINC000027726583	212574874	/nfs/dbraw/zinc/57/48/74/212574874.db2.gz	RCHIYBDXHCZULR-XNTDXEJSSA-N	0	0	334.357	0.591	1	30		ECEFRN
C=C[C@@H]1C2=C(C(=O)NCC2)[C@@H]2O[C@@H](O)C3=C(CCNC3=O)[C@H]2[C@H]1C	ZINC000015204658	211808159	/nfs/dbraw/zinc/80/81/59/211808159.db2.gz	YYTINVRXAWFMDO-CXTUOCRUSA-N	0	0	330.384	0.405	1	30		ECEFRN
COC1=C(NC(C)=O)C(=O)c2nc3n(c2C1=O)CC[C@H]3OC(C)=O	ZINC000027434252	202155276	/nfs/dbraw/zinc/15/52/76/202155276.db2.gz	MPIKONQNGZXVAO-MRVPVSSYSA-N	0	0	333.300	0.264	1	30		ECEFRN
CCC[C@@](C#N)(CC)NC(=O)c1cn(C)nc1OS(C)(=O)=O	ZINC000103290606	204073298	/nfs/dbraw/zinc/07/32/98/204073298.db2.gz	RQDJGBKQQVIDBC-CYBMUJFWSA-N	0	0	328.394	0.961	1	30		ECEFRN
CCS(=O)(=O)NCC#Cc1cn([C@@H]2CCCS2)c(=O)nc1N	ZINC000169330456	226545525	/nfs/dbraw/zinc/54/55/25/226545525.db2.gz	YHQSQUXJYWZQFY-NSHDSACASA-N	0	0	342.446	0.142	1	30		ECEFRN
CCN(CC[n+]1ccn(C)c1C=N[O-])S(=O)(=O)C(F)(F)F	ZINC000028768415	202176341	/nfs/dbraw/zinc/17/63/41/202176341.db2.gz	BOFQWAXFUROZTO-UHFFFAOYSA-O	0	0	329.324	0.292	1	30		ECEFRN
COc1ccc([C@@H](C(=O)N2CCCCC2)[C@H](CO)C(=O)NO)cc1	ZINC000034269595	202273177	/nfs/dbraw/zinc/27/31/77/202273177.db2.gz	ZFXFRRPQPVEFAM-LSDHHAIUSA-N	0	0	336.388	0.905	1	30		ECEFRN
O=C1c2c(O)ccc(O)c2C(=O)C(NCCOCCO)=C1Cl	ZINC000102959962	204056607	/nfs/dbraw/zinc/05/66/07/204056607.db2.gz	SFHSRMLEFSICBY-UHFFFAOYSA-N	0	0	327.720	0.526	1	30		ECEFRN
C=C[C@@H]1C2=C(C(=O)NCC2)[C@@H]2O[C@@H](O)C3=C(CCNC3=O)[C@H]2[C@@H]1C	ZINC000015204657	211808058	/nfs/dbraw/zinc/80/80/58/211808058.db2.gz	YYTINVRXAWFMDO-SXTOEGCGSA-N	0	0	330.384	0.405	1	30		ECEFRN
Cn1c2cc(C#N)ccc2nc2c(=O)n(CCCS)c(=O)nc1-2	ZINC000026161217	202139756	/nfs/dbraw/zinc/13/97/56/202139756.db2.gz	VQHYMVKNJRMFPN-UHFFFAOYSA-N	0	0	327.369	0.787	1	30		ECEFRN
CC(C)C[C@H](C(=O)NO)C(=O)N[C@H](C)C(=O)NCc1ccccc1	ZINC000027091110	202151063	/nfs/dbraw/zinc/15/10/63/202151063.db2.gz	VLPFEOZNNBAFGH-OCCSQVGLSA-N	0	0	335.404	0.975	1	30		ECEFRN
N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2CCCCC2)C(=O)N1	ZINC000064553991	202814746	/nfs/dbraw/zinc/81/47/46/202814746.db2.gz	KKGGFSCOYYBHAU-IHRRRGAJSA-N	0	0	332.404	0.408	1	30		ECEFRN
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](CO)C(=O)NO)C(C)(C)C	ZINC000013473798	201896826	/nfs/dbraw/zinc/89/68/26/201896826.db2.gz	MOODLLAARDEUNJ-GRYCIOLGSA-N	0	0	345.440	0.040	1	30		ECEFRN
Cc1c(C(=O)N=C(N)N)ccc(Oc2cccnc2)c1S(C)(=O)=O	ZINC000013763105	201914545	/nfs/dbraw/zinc/91/45/45/201914545.db2.gz	KJWFFWFRISLBHT-UHFFFAOYSA-N	0	0	348.384	0.999	1	30		ECEFRN
C=C1C(=O)O[C@H]2C[C@]3(C)O[C@@H]3C[C@@H](OC(C)=O)C3=C[C@@H](OC3=O)[C@H]12	ZINC000013585377	201057611	/nfs/dbraw/zinc/05/76/11/201057611.db2.gz	SLIMCFUYVZKJTC-WFTXNEMLSA-N	0	0	334.324	0.819	1	30		ECEFRN
O=C(CCCCN1CCN(S(=O)(=O)c2ccccc2)CC1)NO	ZINC000071317723	203092780	/nfs/dbraw/zinc/09/27/80/203092780.db2.gz	TUOXFVLWRZHPAM-UHFFFAOYSA-N	0	0	341.433	0.669	1	30		ECEFRN
Cn1cnc(S(=O)(=O)N2Cc3ccc(/C=C/C(=O)NO)cc3C2)c1	ZINC000072177938	203182197	/nfs/dbraw/zinc/18/21/97/203182197.db2.gz	GWHMCMIYXKYLEF-HWKANZROSA-N	0	0	348.384	0.643	1	30		ECEFRN
C#CCn1c(=O)c2c(nc3n2CCCN3Cc2ccccc2)n(C)c1=O	ZINC000103251198	219275337	/nfs/dbraw/zinc/27/53/37/219275337.db2.gz	AXFIBHMJKBPZTM-UHFFFAOYSA-N	0	0	349.394	0.940	1	30		ECEFRN
C=Cc1cccc(C=CC(=O)C[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1	ZINC000072170980	203180435	/nfs/dbraw/zinc/18/04/35/203180435.db2.gz	DTHITTMIPIHNJA-VWFWNXCTSA-N	0	0	334.368	0.144	1	30		ECEFRN
O=C(N[C@@H]1[C@H]2CN(c3ncc(C(=O)NO)cn3)C[C@H]21)c1cccs1	ZINC000101934776	219174416	/nfs/dbraw/zinc/17/44/16/219174416.db2.gz	BCJBETSEDZQXPG-IAZYJMLFSA-N	0	0	345.384	0.522	1	30		ECEFRN
CCCCCCC[C@@H](O)/C=C/[C@@H]1[C@H](O)[C@@H](C)NC(=O)[C@]1(O)CO	ZINC000044406713	213621654	/nfs/dbraw/zinc/62/16/54/213621654.db2.gz	CCGDBJSPDJSENH-MQOSVFJSSA-N	0	0	329.437	0.483	1	30		ECEFRN
C=c1c(NC(C)=O)c(O)c2[nH]c3n(c=2c1=O)CCC=3C(=O)COC	ZINC000040639943	213362441	/nfs/dbraw/zinc/36/24/41/213362441.db2.gz	LKIISDMVFZATAV-VIFPVBQESA-N	0	0	331.328	0.375	1	30		ECEFRN
CC(=O)O[C@H]1C(=O)C(C)=CC[C@]12[C@@H]1[C@@H](O[C@@]2(C)O)C(=O)OC[C@@H]1C	ZINC000014950016	571728450	/nfs/dbraw/zinc/72/84/50/571728450.db2.gz	RFOIMKJJHPMORA-VQIBWCFWSA-N	0	0	338.356	0.740	1	30	endogenous,in-man	ECEFRN
C[C@@H]1CO[C@@H]2C(C[NH2+]C3CC3)=C(F)C=C3C(=O)C(C(=O)[O-])=CN1[C@H]32	ZINC000053006591	214160469	/nfs/dbraw/zinc/16/04/69/214160469.db2.gz	KSZJJFNJKFDTPQ-UQJDEFAZSA-N	0	0	334.347	0.911	1	30		ECEFRN
C=C(C)[C@@H]1CC(=O)C[C@H](O)[C@]2(O)[C@@H]3[C@@H]4C(=C[C@@H]12)C(=O)O[C@@H]4C[C@]3(C)O	ZINC000040421733	213301132	/nfs/dbraw/zinc/30/11/32/213301132.db2.gz	LGLJIBDNZYKDFW-CFGJZDLSSA-N	0	0	348.395	0.502	1	30		ECEFRN
CC1=CC(=O)[C@@H](O)[C@@]2(C)C1=CC(=O)[C@@]1(C)[C@H]3C(=O)O[C@H]([C@@H]3C)[C@H](O)[C@@H]12	ZINC000049034274	560083952	/nfs/dbraw/zinc/08/39/52/560083952.db2.gz	PKCDREAJEQQORV-FMXIYLAGSA-N	0	0	346.379	0.566	1	30	biogenic,in-vitro	ECEFRN
COCCN=C(NC#N)N[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O	ZINC000003920101	210094163	/nfs/dbraw/zinc/09/41/63/210094163.db2.gz	SETYANBYAYCKCM-CABCVRRESA-N	0	0	343.387	0.794	1	30		ECEFRN
CCCCC#Cc1cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(=O)nc2o1	ZINC000028567589	212624906	/nfs/dbraw/zinc/62/49/06/212624906.db2.gz	HOYKYKTZSGMWJR-IXYNUQLISA-N	0	0	348.355	0.143	1	30		ECEFRN
Cc1cc(S(=O)(=O)N[C@@H](C(=O)NO)C2CCOCC2)ccc1F	ZINC000003818457	210076151	/nfs/dbraw/zinc/07/61/51/210076151.db2.gz	LUCFRFDOOYLALP-CYBMUJFWSA-N	0	0	346.380	0.713	1	30	in-vivo	ECEFRN
CCCCCCCC/N=C1/SC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)N12	ZINC000103090498	219254490	/nfs/dbraw/zinc/25/44/90/219254490.db2.gz	HXWFEIXEWVGTGU-JNSSSXPDSA-N	0	0	332.466	0.535	1	30		ECEFRN
Cc1c(Cl)c(C#N)ccc1N1C(=O)[C@@H]2[C@H](O)CCN2S1(=O)=O	ZINC000028822677	212638261	/nfs/dbraw/zinc/63/82/61/212638261.db2.gz	HUVHMQXDGTUBFP-PWSUYJOCSA-N	0	0	341.776	0.547	1	30		ECEFRN
NC(N)=NC(=O)c1nc(Cl)c(NCc2ccc(F)cc2)nc1N	ZINC000073137984	216353400	/nfs/dbraw/zinc/35/34/00/216353400.db2.gz	WGUJBGXOLFQHAZ-UHFFFAOYSA-N	0	0	337.746	0.877	1	30		ECEFRN
C[C@H]1[C@H]2OC(=O)[C@@H]1[C@]1(C)C(=O)C=C3[C@H](C)CC(=O)[C@@H](O)[C@]3(C)[C@H]1[C@H]2O	ZINC000103266298	219279547	/nfs/dbraw/zinc/27/95/47/219279547.db2.gz	UHQUEEGNYNSHKI-QEIPJPASSA-N	0	0	348.395	0.646	1	30		ECEFRN
CC(=O)OC[C@H](OC(C)=O)c1c[nH]c2c1C(=O)C(Cl)=C(N)C2=O	ZINC000040412041	213300545	/nfs/dbraw/zinc/30/05/45/213300545.db2.gz	ZRHFWWHBOTXKSH-QMMMGPOBSA-N	0	0	340.719	0.970	1	30		ECEFRN
CO[C@@H]1C=C(COC(C)=O)C(=O)[C@@H]2O[C@@](C)(OC)[C@](C)(OC)O[C@@H]12	ZINC000073157345	216358158	/nfs/dbraw/zinc/35/81/58/216358158.db2.gz	JEELIVKAMVYZTM-DZQJYWQESA-N	0	0	344.360	0.583	1	30		ECEFRN
Cc1ccc2c(c1)/C(=N/n1cnnc1)C(=O)N2CN1CCOCC1	ZINC000049089902	213986717	/nfs/dbraw/zinc/98/67/17/213986717.db2.gz	IXWPFGYVUJUQAP-CYVLTUHYSA-N	0	0	326.360	0.475	1	30		ECEFRN
C[C@H]1CO[C@@H]2C(C[NH2+]C3CC3)=C(F)C=C3C(=O)C(C(=O)[O-])=CN1[C@@H]32	ZINC000052996719	214160341	/nfs/dbraw/zinc/16/03/41/214160341.db2.gz	KSZJJFNJKFDTPQ-OCDRQSPJSA-N	0	0	334.347	0.911	1	30		ECEFRN
C=C1C(=O)c2c(c(COC(N)=O)c3n2C[C@H]2[C@@H]3N2C)C(=O)C1N1CC1	ZINC000040374968	213293251	/nfs/dbraw/zinc/29/32/51/213293251.db2.gz	AOJXBEUXMDICLU-OWGIDSFFSA-N	0	0	342.355	0.421	1	30		ECEFRN
COc1ccc([C@H](O)[C@H](C)[C@@]23O[C@@H]2C(=O)C(OC)=CC3=O)cc1O	ZINC000169309413	226240831	/nfs/dbraw/zinc/24/08/31/226240831.db2.gz	XGVFUXKEPNXXRI-BARSIILDSA-N	0	0	334.324	0.890	1	30		ECEFRN
COc1ccc2c(c1)[n+]([O-])c(NCCCn1ccc(C#N)c1)n[n+]2[O-]	ZINC000101101455	219116351	/nfs/dbraw/zinc/11/63/51/219116351.db2.gz	HXMWIPFVZDVWLD-UHFFFAOYSA-N	0	0	340.343	0.686	1	30		ECEFRN
CO[C@H]1[C@]2(O)COC3C(=O)C(=O)C=C[C@@]31c1cc(O)c(O)cc1C2	ZINC000040403612	213299338	/nfs/dbraw/zinc/29/93/38/213299338.db2.gz	MAHXCOMHJBHBGO-GVDBMIGSSA-N	0	0	332.308	0.577	1	30		ECEFRN
N[C@@H](C(=O)NO)C(=O)N1CCC2(CC1)CCNc1ccccc1O2	ZINC000035269445	213016774	/nfs/dbraw/zinc/01/67/74/213016774.db2.gz	XDXVDGQANNUCJI-ZDUSSCGKSA-N	0	0	334.376	0.075	1	30		ECEFRN
CC(C)[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)N[C@@H](C)C=O	ZINC000013493511	211567768	/nfs/dbraw/zinc/56/77/68/211567768.db2.gz	MUECCMJWJSSBRQ-GWCFXTLKSA-N	0	0	330.381	0.832	1	30		ECEFRN
CC(=O)O[C@H]1C(=O)C(C)=CC[C@]12[C@@H]1[C@H](O[C@@]2(C)O)C(=O)OC[C@@H]1C	ZINC000014950022	571728455	/nfs/dbraw/zinc/72/84/55/571728455.db2.gz	RFOIMKJJHPMORA-LZUFARCCSA-N	0	0	338.356	0.740	1	30	endogenous,in-man	ECEFRN
CCCCC#Cc1nc2c(ncn2[C@@H]2SC[C@@H](O)[C@H]2O)c(N)n1	ZINC000066123296	215014499	/nfs/dbraw/zinc/01/44/99/215014499.db2.gz	VQABXXYIDMPKKB-DDHOLCJHSA-N	0	0	333.417	0.917	1	30		ECEFRN
CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O	ZINC000043543904	213587003	/nfs/dbraw/zinc/58/70/03/213587003.db2.gz	JXLKQDFJNOXCNT-QCODTGAPSA-N	0	0	333.425	0.307	1	30	in-vitro,metabolite	ECEFRN
CO[C@@H]1CCC(C)=C(C(=O)[C@]2(C)NC(=O)CC[C@H](N)C(=O)O2)C1=O	ZINC000040424526	213302377	/nfs/dbraw/zinc/30/23/77/213302377.db2.gz	GEWKQRPLHHMQHV-YNHOBRIKSA-N	0	0	338.360	0.229	1	30		ECEFRN
C[C@@H]1NC(=O)[C@]2(CSC3=C2C(=O)c2ccccc2C3=O)NC1=O	ZINC000040585004	213355407	/nfs/dbraw/zinc/35/54/07/213355407.db2.gz	UAFLLPPKCMFKQA-HYORBCNSSA-N	0	0	328.349	0.440	1	30		ECEFRN
CC(=O)/C=C1/C(=O)N2[C@@H]1S(=O)(=O)C(C)(C)[C@@H]2C(=O)OC(C)(C)C	ZINC000029252190	212660199	/nfs/dbraw/zinc/66/01/99/212660199.db2.gz	SJPXXASREWGRDY-PJFTZXESSA-N	0	0	343.401	0.587	1	30		ECEFRN
CO[C@@H]1[C@]2(O)COC3C(=O)C(=O)C=C[C@@]31c1cc(O)c(O)cc1C2	ZINC000040407654	213299921	/nfs/dbraw/zinc/29/99/21/213299921.db2.gz	MAHXCOMHJBHBGO-BRWVUGGUSA-N	0	0	332.308	0.577	1	30		ECEFRN
CC(C)C[C@@]1(O)NC(=O)[C@@]2(OC(Cc3ccccc3)=CC2=O)[C@@H]1O	ZINC000040395563	213297764	/nfs/dbraw/zinc/29/77/64/213297764.db2.gz	KYPWBBBOBAOGSQ-NJAFHUGGSA-N	0	0	331.368	0.677	1	30		ECEFRN
CCn1cc[n+](CCN(C)S(=O)(=O)C(F)(F)F)c1C=N[O-]	ZINC000028768417	212636218	/nfs/dbraw/zinc/63/62/18/212636218.db2.gz	HVFQKNZVBYEBFY-UHFFFAOYSA-O	0	0	329.324	0.385	1	30		ECEFRN
CCN(CC[n+]1ccn(C)c1C=N[O-])S(=O)(=O)c1ccccc1	ZINC000028770023	212635853	/nfs/dbraw/zinc/63/58/53/212635853.db2.gz	NLKOGUIAUNLUIU-UHFFFAOYSA-O	0	0	337.425	0.832	1	30		ECEFRN
NC(N)=NS(=O)(=O)c1ccc(NC(=O)CN2CCCCC2)cc1	ZINC000073140551	216355290	/nfs/dbraw/zinc/35/52/90/216355290.db2.gz	JAWODKFPEQHRRE-UHFFFAOYSA-N	0	0	339.421	0.073	1	30		ECEFRN
C[C@@H]1NC(=O)[C@@]2(CSC3=C2C(=O)c2ccccc2C3=O)NC1=O	ZINC000040752785	213382266	/nfs/dbraw/zinc/38/22/66/213382266.db2.gz	UAFLLPPKCMFKQA-GYKQLYQFSA-N	0	0	328.349	0.440	1	30		ECEFRN
CO[C@H]1C=C(COC(C)=O)C(=O)[C@@H]2O[C@@](C)(OC)[C@](C)(OC)O[C@H]21	ZINC000073142329	216354920	/nfs/dbraw/zinc/35/49/20/216354920.db2.gz	JEELIVKAMVYZTM-AFHWFKKNSA-N	0	0	344.360	0.583	1	30		ECEFRN
CCCCCCCCCOC(=O)N1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO	ZINC000049872200	214034413	/nfs/dbraw/zinc/03/44/13/214034413.db2.gz	ZDKHIJYWALSAFU-LXTVHRRPSA-N	0	0	333.425	0.633	1	30		ECEFRN
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](OC)C(=O)NO)C(C)(C)C	ZINC000013802398	211641114	/nfs/dbraw/zinc/64/11/14/211641114.db2.gz	AJIRKSAIZYDGMB-GRYCIOLGSA-N	0	0	345.440	0.446	1	30		ECEFRN
COc1ccc([C@H](O)[C@@H](C)[C@@]23O[C@@H]2C(=O)C(OC)=CC3=O)cc1O	ZINC000169309409	226240303	/nfs/dbraw/zinc/24/03/03/226240303.db2.gz	XGVFUXKEPNXXRI-OAMLYASGSA-N	0	0	334.324	0.890	1	30	in-vitro	ECEFRN
NC(=NNC(=S)N1CCN(c2ccccn2)CC1)c1ccccn1	ZINC000103236996	219273279	/nfs/dbraw/zinc/27/32/79/219273279.db2.gz	HRMMCOOJVLKXOI-UHFFFAOYSA-N	0	0	341.444	0.794	1	30		ECEFRN
Cc1ccccc1C(=O)C#Cc1cn(COCCO)c(=O)[nH]c1=O	ZINC000029309083	212661552	/nfs/dbraw/zinc/66/15/52/212661552.db2.gz	OFAJMDIYBZTAIE-UHFFFAOYSA-N	0	0	328.324	0.046	1	30		ECEFRN
CC(=O)NC[C@H]1CN(c2ccc(-n3nnc(C#N)n3)c(F)c2)C(=O)O1	ZINC000028088154	212599647	/nfs/dbraw/zinc/59/96/47/212599647.db2.gz	QVGBKORPXBAJTM-JTQLQIEISA-N	0	0	345.294	0.134	1	30		ECEFRN
O=C(CCCC[C@H]1SC[C@@H]2NC(=O)N[C@H]21)ON1C(=O)CCC1=O	ZINC000105405739	526427656	/nfs/dbraw/zinc/42/76/56/526427656.db2.gz	YMXHPSHLTSZXKH-IGJMFERPSA-N	0	0	341.389	0.319	2	30		ECEFRN
CN1CC[C@]23c4c5c(O)ccc4C[C@H]1[C@]2([N+](=O)[O-])C=CC(=O)[C@@H]3O5	ZINC000040662564	213366668	/nfs/dbraw/zinc/36/66/68/213366668.db2.gz	GAQWUOFSJHTTOB-KKBVYLPWSA-N	0	0	328.324	0.806	1	30		ECEFRN
O=C(CCN1CCN(S(=O)(=O)Cc2ccccc2)CC1)NO	ZINC000071296386	215756505	/nfs/dbraw/zinc/75/65/05/215756505.db2.gz	MAKNHLHKJDOXID-UHFFFAOYSA-N	0	0	327.406	0.030	1	30		ECEFRN
COC1(OC)CNC(=N[N+](=O)[O-])N(Cc2cnc(Cl)s2)C1	ZINC000103277904	219281261	/nfs/dbraw/zinc/28/12/61/219281261.db2.gz	PXMWGOPPRXCDNJ-UHFFFAOYSA-N	0	0	335.773	0.739	1	30		ECEFRN
CO[C@@H]1CCC(C)=C(C(=O)[C@@]2(C)NC(=O)CC[C@H](N)C(=O)O2)C1=O	ZINC000040424524	213303066	/nfs/dbraw/zinc/30/30/66/213303066.db2.gz	GEWKQRPLHHMQHV-IEVXNVSRSA-N	0	0	338.360	0.229	1	30		ECEFRN
O=C(NO)[C@@H]1CSCN1S(=O)(=O)c1cccc2cccnc21	ZINC000073312747	216377268	/nfs/dbraw/zinc/37/72/68/216377268.db2.gz	MTFHBXMAOFMWAG-JTQLQIEISA-N	0	0	339.398	0.804	1	30		ECEFRN
NC(N)=NS(=O)(=O)c1ccc(NC(=O)COc2ccccc2)cc1	ZINC000073138784	216354863	/nfs/dbraw/zinc/35/48/63/216354863.db2.gz	QTSPLDUZRNWETG-UHFFFAOYSA-N	0	0	348.384	0.666	1	30		ECEFRN
CC(=O)O[C@H]1C(=O)C(C)=CC[C@]12[C@@H]1[C@H](O[C@@]2(C)O)C(=O)OC[C@H]1C	ZINC000014950019	571728523	/nfs/dbraw/zinc/72/85/23/571728523.db2.gz	RFOIMKJJHPMORA-CPVGNAGNSA-N	0	0	338.356	0.740	1	30	endogenous,in-man	ECEFRN
CCC=C1C(=O)C(N2CC2)=C([C@@H](COC(N)=O)OC)C(=O)C1N1CC1	ZINC000100837269	219108608	/nfs/dbraw/zinc/10/86/08/219108608.db2.gz	KGIYJKVLRIIGLO-LLVKDONJSA-N	0	0	349.387	0.188	1	30		ECEFRN
CC#CCOc1ccc(S(=O)(=O)N[C@@H](C(=O)NO)C(C)C)cc1	ZINC000013537387	211574617	/nfs/dbraw/zinc/57/46/17/211574617.db2.gz	LAGAITXTFHYXGS-CQSZACIVSA-N	0	0	340.401	0.897	1	30		ECEFRN