smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#Cc1nnn(Cc2ccccc2)c1NC(=O)C(N)=O	ZINC000001576561	351303916	/nfs/dbraw/zinc/30/39/16/351303916.db2.gz	RSOHXTLJMHTTNE-UHFFFAOYSA-N	0	0	270.252	-0.378	40	30		CBEBRN
COc1ccc(C=NNC(N)=[NH2+])cc1S(=O)(=O)[O-]	ZINC000031937825	351378513	/nfs/dbraw/zinc/37/85/13/351378513.db2.gz	YBLXRBGKISWGDU-XGICHPGQSA-N	0	0	272.286	-0.241	40	30		CBEBRN
Nc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@@H]3O[C@@H]32)c(=S)[nH]1	ZINC000016952069	351344878	/nfs/dbraw/zinc/34/48/78/351344878.db2.gz	SOQNQZCJPOKGEP-GIMIYPNGSA-N	0	0	281.297	-0.272	40	30		CBEBRN
Oc1ccc(/C=N/NC(=S)NN2CCOCC2)nc1	ZINC000017020935	351345213	/nfs/dbraw/zinc/34/52/13/351345213.db2.gz	INPDHJHDGYSNOK-NTUHNPAUSA-N	0	0	281.341	-0.168	40	30		CBEBRN
CNC(=S)N/N=C/CSC/C=N\NC(=S)NC	ZINC000017025175	351345654	/nfs/dbraw/zinc/34/56/54/351345654.db2.gz	MIKGWDUMKVRKAY-XPWJWFAVSA-N	0	0	292.459	-0.121	40	30		CBEBRN
CCO[C@@H](C)C(/C=N\NC(N)=S)=N/NC(N)=S	ZINC000018165360	351347883	/nfs/dbraw/zinc/34/78/83/351347883.db2.gz	ARIFZLJIERKKEL-GTMGFVEVSA-N	0	0	276.391	-0.580	40	30		CBEBRN
COC(=O)CC/C(=N/N[C@H](NN)SC)C(=O)OC	ZINC000019172907	351349130	/nfs/dbraw/zinc/34/91/30/351349130.db2.gz	NWGZPNBPYCXJOP-TXEUWIOXSA-N	0	0	278.334	-0.832	40	30		CBEBRN
C=C1[C@@H](CO)[C@H](O)C[C@@H]1n1cnc2c1nc(N)[nH]c2=O	ZINC000042689357	351436294	/nfs/dbraw/zinc/43/62/94/351436294.db2.gz	QDGZDCVAUDNJFG-GJMOJQLCSA-N	0	0	277.284	-0.828	40	30	in-vitro	CBEBRN
CCN1/C(=N\C(=O)COC)S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000101315020	351782090	/nfs/dbraw/zinc/78/20/90/351782090.db2.gz	WRGDDGQCGNQSKL-WBLGAWCUSA-N	0	0	292.382	-0.250	40	30		CBEBRN
Cn1c(N)c(/N=C\c2ccncc2)c(=O)n(C)c1=O	ZINC000104081483	351788465	/nfs/dbraw/zinc/78/84/65/351788465.db2.gz	CAMZRQXOHFPKEJ-CHHVJCJISA-N	0	0	259.269	-0.188	40	30		CBEBRN
CCNC1=C(N2CC2)C(=O)C(NCC)=C(N2CC2)C1=O	ZINC000104182129	351789354	/nfs/dbraw/zinc/78/93/54/351789354.db2.gz	LRQKWIPWHLKHRX-UHFFFAOYSA-N	0	0	276.340	-0.588	40	30		CBEBRN
CNC(=S)C(=NNc1nc[nH]c1C(N)=O)C(N)=S	ZINC000104316338	351790133	/nfs/dbraw/zinc/79/01/33/351790133.db2.gz	HTLIKQVGPDUVIY-LNKIKWGQSA-N	0	0	285.358	-0.891	40	30		CBEBRN
N#Cc1nc(N2CCOCC2)nc(N2CCOCC2)n1	ZINC000000209886	283249573	/nfs/dbraw/zinc/24/95/73/283249573.db2.gz	CKVMWRXMHJHOBH-UHFFFAOYSA-N	0	0	276.300	-0.584	40	30	aggregator	CBEBRN
CCNc1nc(N(C#N)CC#N)nc(N2CCOCC2)n1	ZINC000005016876	170056053	/nfs/dbraw/zinc/05/60/53/170056053.db2.gz	KWQZFXMCHXMLTP-UHFFFAOYSA-N	0	0	288.315	-0.049	40	30		CBEBRN
CO[C@H]1O[C@H](COS(C)(=O)=O)[C@H]2OC(C)(C)O[C@H]21	ZINC000005086052	170065472	/nfs/dbraw/zinc/06/54/72/170065472.db2.gz	HLGGORGEFXZRPJ-BGZDPUMWSA-N	0	0	282.314	-0.146	40	30		CBEBRN
COC(=O)[C@@]1(CC(C)=O)OC(=O)C(O)=C1C(C)=O	ZINC000005114157	170067342	/nfs/dbraw/zinc/06/73/42/170067342.db2.gz	TWGZLLBNCWEGDE-NSHDSACASA-N	0	0	256.210	-0.165	40	30		CBEBRN
CCCCC[C@@]1(C=NNC(N)=S)NC(=O)NC1=O	ZINC000005551124	170112529	/nfs/dbraw/zinc/11/25/29/170112529.db2.gz	FNVCJUGBYVLBJQ-PQTFEYQYSA-N	0	0	271.346	-0.036	40	30		CBEBRN
CC(=CC(=O)NN1CCN(C)CC1)NN1CCN(C)CC1	ZINC000005620786	170121071	/nfs/dbraw/zinc/12/10/71/170121071.db2.gz	YIQJCCWMSAOYEC-FYWRMAATSA-N	0	0	296.419	-0.722	40	30		CBEBRN
CCOC(=O)c1cc(O)c(C(=O)N(C)C)c(=S)[nH]1	ZINC000008694196	170346053	/nfs/dbraw/zinc/34/60/53/170346053.db2.gz	KGXFLLOQRKTFLP-QMMMGPOBSA-N	0	0	270.310	-0.363	40	30		CBEBRN
O=C[C@H](O)[C@H](O)[C@@H]1O[C@@H](c2ccccc2)OC[C@H]1O	ZINC000140799959	544464122	/nfs/dbraw/zinc/46/41/22/544464122.db2.gz	XTVRQMKOKFFGDZ-OFTGVCEQSA-N	0	0	268.265	-0.618	40	30		CBEBRN
C=CCN1CCN(C)C(=O)[C@@]12CCN(S(C)(=O)=O)C2	ZINC000096229574	419476283	/nfs/dbraw/zinc/47/62/83/419476283.db2.gz	YFQRNEDHVPQWKW-LBPRGKRZSA-N	0	0	287.385	-0.650	40	30		CBEBRN
NC(=S)NN=C1CCC(=NNC(N)=S)CC1	ZINC000004945751	295200234	/nfs/dbraw/zinc/20/02/34/295200234.db2.gz	UQFJVRINEQYKLS-UHFFFAOYSA-N	0	0	258.376	-0.061	40	30		CBEBRN
CNC(=O)CN1CCc2c(n[nH]c2CNC(=O)CC#N)C1	ZINC000096084131	185091808	/nfs/dbraw/zinc/09/18/08/185091808.db2.gz	PTQVYZAOZHSUPU-UHFFFAOYSA-N	0	0	290.327	-0.956	40	30		CBEBRN
CN(/N=C/C=N/N(C)C1=[NH+]CCCN1)C1=[NH+]CCCN1	ZINC000001643170	351305153	/nfs/dbraw/zinc/30/51/53/351305153.db2.gz	VJENDAJDWPDEKL-BEQMOXJMSA-N	0	0	278.364	-0.480	40	30		CBEBRN
N#C[C@]1(C(N)=O)O[C@]12CCS(=O)(=O)c1ccccc12	ZINC000001701434	351305570	/nfs/dbraw/zinc/30/55/70/351305570.db2.gz	SPFYRNXTLUHKAY-NWDGAFQWSA-N	0	0	278.289	-0.163	40	30		CBEBRN
N#C[C@@]1(C(N)=O)O[C@@]12CCS(=O)(=O)c1ccccc12	ZINC000001701433	351305602	/nfs/dbraw/zinc/30/56/02/351305602.db2.gz	SPFYRNXTLUHKAY-NEPJUHHUSA-N	0	0	278.289	-0.163	40	30		CBEBRN
CS(=O)(=O)OC[C@H]1CC[C@@H](COS(C)(=O)=O)O1	ZINC000001684844	351305641	/nfs/dbraw/zinc/30/56/41/351305641.db2.gz	HXRCECGIJLIIQY-OCAPTIKFSA-N	0	0	288.343	-0.514	40	30		CBEBRN
Cc1ncc(CO)c(C=NNC(=N)c2nonc2N)c1O	ZINC000004536676	351320554	/nfs/dbraw/zinc/32/05/54/351320554.db2.gz	WTCXLPRUVJRAJN-CRKCGEKBSA-N	0	0	291.271	-0.707	40	30		CBEBRN
CC1(C)O[C@H]2O[C@@H](COS(C)(=O)=O)[C@@H](O)[C@H]2O1	ZINC000005063097	351321881	/nfs/dbraw/zinc/32/18/81/351321881.db2.gz	GHGDNMOEYNEANS-LXGUWJNJSA-N	0	0	268.287	-0.800	40	30		CBEBRN
OC[C@@H]1O[C@H](O)[C@H](/N=C\C=C\c2ccccc2)[C@H](O)[C@@H]1O	ZINC000004803767	351322751	/nfs/dbraw/zinc/32/27/51/351322751.db2.gz	DHRBFUDQGAVWFB-CPUBELITSA-N	0	0	293.319	-0.430	40	30		CBEBRN
N#Cc1cnc(SCC(=O)N2CCOCC2)nc1N	ZINC000007045498	351325216	/nfs/dbraw/zinc/32/52/16/351325216.db2.gz	ALPFXFQVGHHJMR-UHFFFAOYSA-N	0	0	279.325	-0.119	40	30		CBEBRN
COC(=O)CN(C(=O)CC#N)[C@@H]1CCS(=O)(=O)C1	ZINC000032641263	351379306	/nfs/dbraw/zinc/37/93/06/351379306.db2.gz	VBFNHPOMSCYEBB-MRVPVSSYSA-N	0	0	274.298	-0.911	40	30		CBEBRN
COC(=O)[C@@H](C)N(C(=O)CC#N)[C@@H]1CCS(=O)(=O)C1	ZINC000032641358	351379957	/nfs/dbraw/zinc/37/99/57/351379957.db2.gz	HNHHWGHQZQNUKG-RKDXNWHRSA-N	0	0	288.325	-0.523	40	30		CBEBRN
CCNc1nc(NCC)nc(NC(N)=NOC)n1	ZINC000013635123	351337206	/nfs/dbraw/zinc/33/72/06/351337206.db2.gz	PCQAREOWCHWFOA-UHFFFAOYSA-N	0	0	254.298	-0.168	40	30		CBEBRN
C[C@H](C#N)N(C)c1c([N+](=O)[O-])c(=O)n(C)c(=O)n1C	ZINC000017379604	351346697	/nfs/dbraw/zinc/34/66/97/351346697.db2.gz	HEZMDXQGCBRNTL-ZCFIWIBFSA-N	0	0	267.245	-0.660	40	30		CBEBRN
CN(Cc1ccc(/C=N/NC(N)=S)o1)S(C)(=O)=O	ZINC000217038538	352232486	/nfs/dbraw/zinc/23/24/86/352232486.db2.gz	QJFKTAMFCIBKEP-VZUCSPMQSA-N	0	0	290.370	-0.162	40	30		CBEBRN
C=CCN(n1nnc2ccccc2c1=O)S(C)(=O)=O	ZINC000255187637	131144477	/nfs/dbraw/zinc/14/44/77/131144477.db2.gz	FTPVHTQVKDMJSW-UHFFFAOYSA-N	0	0	280.309	-0.125	40	30		CBEBRN
N#Cc1ccccc1N[C@@H]1OC[C@@H](O)[C@@H](O)[C@H]1O	ZINC000004773658	170014801	/nfs/dbraw/zinc/01/48/01/170014801.db2.gz	GNPRDJXMTCPPGY-DDHJBXDOSA-N	0	0	250.254	-0.591	40	30		CBEBRN
Nc1ncnc2c1ncn2[C@H]1S[C@@H](CO)[C@@H]2O[C@@H]21	ZINC000004823707	170023853	/nfs/dbraw/zinc/02/38/53/170023853.db2.gz	QGABKQMGVHTWHC-DEGSGYPDSA-N	0	0	265.298	-0.218	40	30		CBEBRN
O=S(=O)(O[C@H]1CS(=O)(=O)C[C@@H]1O)c1ccccc1	ZINC000004891255	170036822	/nfs/dbraw/zinc/03/68/22/170036822.db2.gz	XTTGVQCQBGRQSH-UWVGGRQHSA-N	0	0	292.334	-0.450	40	30		CBEBRN
COc1nc([C@@H](O)[C@@H]2OC(C)(C)OC[C@H]2O)[nH]c1C#N	ZINC000005386027	170093598	/nfs/dbraw/zinc/09/35/98/170093598.db2.gz	CKMNGRYCCSKASJ-HRDYMLBCSA-N	0	0	283.284	-0.164	40	30		CBEBRN
N#Cc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1	ZINC000007216353	170272227	/nfs/dbraw/zinc/27/22/27/170272227.db2.gz	LUIVTNIXLUWIHH-UHFFFAOYSA-N	0	0	265.294	-0.321	40	30		CBEBRN
CC1=C[C@H]2O[C@H]3[C@@H](O)[C@@H](O)[C@](C)([C@]34CO4)[C@]2(CO)CC1	ZINC000033684838	411624758	/nfs/dbraw/zinc/62/47/58/411624758.db2.gz	PXEBOIUZEXXBGH-VMPUKSAESA-N	0	0	282.336	-0.017	40	30	in-man	CBEBRN
C=C(C(=O)OC)[C@H]1[C@@H](O)C[C@]2(C)[C@@H](C(=O)CC[C@@H]2O)[C@H]1O	ZINC000035271719	411624976	/nfs/dbraw/zinc/62/49/76/411624976.db2.gz	FLZGWKBABNBFOA-RQWGMIHLSA-N	0	0	298.335	-0.196	40	30	biogenic,in-vitro	CBEBRN
C=CCNC(=O)C(=O)NCc1ccc(S(N)(=O)=O)cc1	ZINC000020768803	171272193	/nfs/dbraw/zinc/27/21/93/171272193.db2.gz	NAGVHEFPHNNLLR-UHFFFAOYSA-N	0	0	297.336	-0.748	40	30		CBEBRN
O=C[C@H](O)[C@@H](O)[C@H]1O[C@@H](c2ccccc2)OC[C@H]1O	ZINC000033358913	171785768	/nfs/dbraw/zinc/78/57/68/171785768.db2.gz	XTVRQMKOKFFGDZ-QWQWKMKNSA-N	0	0	268.265	-0.618	40	30		CBEBRN
CCOC(=O)[C@H](CS)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	ZINC000004899857	544417464	/nfs/dbraw/zinc/41/74/64/544417464.db2.gz	ACGMFEAFBBMUMQ-BQBZGAKWSA-N	0	0	278.330	-0.844	40	30		CBEBRN
OCC#CCSc1ncnc2c1ncn2CO	ZINC000001657396	351305038	/nfs/dbraw/zinc/30/50/38/351305038.db2.gz	BEXWEOLNRZPFIJ-UHFFFAOYSA-N	0	0	250.283	-0.136	40	30		CBEBRN
NC(=S)N/N=C/c1cccc(/C=N/NC(N)=S)n1	ZINC000001589660	351305065	/nfs/dbraw/zinc/30/50/65/351305065.db2.gz	OJRZZSNLXKMWAP-QGVJZHQLSA-N	0	0	281.370	-0.584	40	30		CBEBRN
CS(=O)(=O)N=C1C=CC(=NS(C)(=O)=O)C=C1	ZINC000001682787	351306123	/nfs/dbraw/zinc/30/61/23/351306123.db2.gz	FFKCYNCYPZWXPJ-UHFFFAOYSA-N	0	0	262.312	-0.086	40	30		CBEBRN
CO[C@H]1O[C@@H](COS(C)(=O)=O)[C@H]2OC(C)(C)O[C@H]21	ZINC000005086050	351322848	/nfs/dbraw/zinc/32/28/48/351322848.db2.gz	HLGGORGEFXZRPJ-KDXUFGMBSA-N	0	0	282.314	-0.146	40	30		CBEBRN
COC(=O)[C@H](C)N(C(=O)CC#N)[C@H]1CCS(=O)(=O)C1	ZINC000032641362	351380685	/nfs/dbraw/zinc/38/06/85/351380685.db2.gz	HNHHWGHQZQNUKG-IUCAKERBSA-N	0	0	288.325	-0.523	40	30		CBEBRN
O=C[C@H](CO)C[C@@H](C=O)n1cnc2c1nc[nH]c2=O	ZINC000017047157	351346211	/nfs/dbraw/zinc/34/62/11/351346211.db2.gz	GBFULIYMRFPTHW-SFYZADRCSA-N	0	0	264.241	-0.943	40	30		CBEBRN
CC(=O)N[C@@H](CS)C(=O)ON1C(=O)CCC1=O	ZINC000329788120	352794193	/nfs/dbraw/zinc/79/41/93/352794193.db2.gz	OOZUCCMZSSIOOG-LURJTMIESA-N	0	0	260.271	-0.132	40	30		CBEBRN
OC[C@H](O)[C@@H](O)[C@H](O)/C=N/c1ccc2c(c1)CCC2	ZINC000255187773	220242585	/nfs/dbraw/zinc/24/25/85/220242585.db2.gz	GRSCFUUYYDAGQQ-YVEXSJEGSA-N	0	0	265.309	-0.047	40	30		CBEBRN
O=C1c2ccccc2C(=O)C1=C1C(=O)NC(=S)NC1=O	ZINC000003173969	285019474	/nfs/dbraw/zinc/01/94/74/285019474.db2.gz	VGIMSTVYRWIRGM-UHFFFAOYSA-N	0	0	286.268	-0.107	40	30		CBEBRN
C=CCNC(=S)Nc1nnc(S(N)(=O)=O)s1	ZINC000005377356	170090981	/nfs/dbraw/zinc/09/09/81/170090981.db2.gz	WITQXLMLONDBRS-UHFFFAOYSA-N	0	0	279.372	-0.342	40	30		CBEBRN
C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CN=Nc1ccccc1[N+](=O)[O-]	ZINC000033958462	411623999	/nfs/dbraw/zinc/62/39/99/411623999.db2.gz	WBEGFALJHNFNFY-AKBMZWFTSA-N	0	0	299.283	-0.544	40	30		CBEBRN
C=C(C(=O)OC)[C@H]1[C@H](O)C[C@@]2(C)[C@@H](C(=O)CC[C@@H]2O)[C@H]1O	ZINC000035271727	411625183	/nfs/dbraw/zinc/62/51/83/411625183.db2.gz	FLZGWKBABNBFOA-DSUOEAQKSA-N	0	0	298.335	-0.196	40	30	biogenic,in-vitro	CBEBRN
C=C(C)C(=O)OCCn1c(=O)c2c(ncn2C)n(C)c1=O	ZINC000013212316	170540023	/nfs/dbraw/zinc/54/00/23/170540023.db2.gz	NJROJRSBFGERMD-UHFFFAOYSA-N	0	0	292.295	-0.447	40	30		CBEBRN
CC(=O)O[C@@H]1CO[C@H](C#N)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000015222152	419405503	/nfs/dbraw/zinc/40/55/03/419405503.db2.gz	YJBGGXBOXBPJPU-DDHJBXDOSA-N	0	0	285.252	-0.296	40	30		CBEBRN
COc1cccc(CN=Nc2nncn2N)c1OC	ZINC000408973349	420235494	/nfs/dbraw/zinc/23/54/94/420235494.db2.gz	LZKZBXDFSVHWCH-MLPAPPSSSA-N	0	0	262.273	0.455	40	30		CBEBRN
O=[N+]([O-])c1ccccc1N=NC[C@H](O)[C@@H](O)[C@@H](O)CO	ZINC000016450244	260099408	/nfs/dbraw/zinc/09/94/08/260099408.db2.gz	IXMUDTKTPHPTLK-KJFNLCDKSA-N	0	0	285.256	-0.933	40	30		CBEBRN
C=CCN1CCN(C)C(=O)[C@]12CCN(C(=O)CCOC)C2	ZINC000096229587	264779377	/nfs/dbraw/zinc/77/93/77/264779377.db2.gz	DVFZZCQGHIMEAB-OAHLLOKOSA-N	0	0	295.383	-0.046	40	30		CBEBRN
NC(=S)N/N=C1/C(=O)NC(=O)[C@@H]1c1ccccc1	ZINC000104225675	295199835	/nfs/dbraw/zinc/19/98/35/295199835.db2.gz	LGOSUCDNYGFMDD-DMPRARNXSA-N	0	0	262.294	-0.384	40	30		CBEBRN
O=S1OCC#CCOS(=O)OCC#CCO1	ZINC000104260657	304797017	/nfs/dbraw/zinc/79/70/17/304797017.db2.gz	PATXWXMHPLJRBD-UHFFFAOYSA-N	0	0	264.280	-0.769	40	30		CBEBRN
OC[C@@H]1O[C@H](Nc2ccccc2/C=N/O)[C@H](O)[C@@H]1O	ZINC000005390391	527600405	/nfs/dbraw/zinc/60/04/05/527600405.db2.gz	MYHIASDRWCYSOA-VSJWKZOLSA-N	0	0	268.269	-0.654	40	30		CBEBRN
OC[C@@H]1O[C@H](O)[C@H](/N=C/C=C/c2ccccc2)[C@H](O)[C@@H]1O	ZINC000104393193	527600701	/nfs/dbraw/zinc/60/07/01/527600701.db2.gz	DHRBFUDQGAVWFB-XEXDAZPJSA-N	0	0	293.319	-0.430	40	30		CBEBRN
CC(=O)C(=Cc1cn(C)c(=O)n(C)c1=O)C(C)=O	ZINC000001582540	351304195	/nfs/dbraw/zinc/30/41/95/351304195.db2.gz	YHCFAKPDEBMDIZ-UHFFFAOYSA-N	0	0	250.254	-0.355	40	30		CBEBRN
CCCCC[C@]1(C=NNC(N)=S)NC(=O)NC1=O	ZINC000001602415	351304957	/nfs/dbraw/zinc/30/49/57/351304957.db2.gz	FNVCJUGBYVLBJQ-HAAVITCDSA-N	0	0	271.346	-0.036	40	30		CBEBRN
COc1nc([C@@H](O)[C@H]2OC(C)(C)OC[C@@H]2O)[nH]c1C#N	ZINC000003590924	351314497	/nfs/dbraw/zinc/31/44/97/351314497.db2.gz	CKMNGRYCCSKASJ-CIUDSAMLSA-N	0	0	283.284	-0.164	40	30		CBEBRN
CC1(C)O[C@H]2O[C@@H](COS(C)(=O)=O)[C@@H](O)[C@@H]2O1	ZINC000005063098	351322393	/nfs/dbraw/zinc/32/23/93/351322393.db2.gz	GHGDNMOEYNEANS-FKSUSPILSA-N	0	0	268.287	-0.800	40	30		CBEBRN
CC(C)(C#N)OC[C@@H](O)CN1CCN(CCO)CC1	ZINC000027534027	351368590	/nfs/dbraw/zinc/36/85/90/351368590.db2.gz	QTCWGPZOMACYKV-LBPRGKRZSA-N	0	0	271.361	-0.724	40	30		CBEBRN
O=S1(=O)C[C@H](O)[C@H](N/N=C\c2ccccc2)C1	ZINC000028615177	351370916	/nfs/dbraw/zinc/37/09/16/351370916.db2.gz	BNUNYBFBSUTNCW-WFVMDLQDSA-N	0	0	254.311	-0.232	40	30		CBEBRN
C=C1[C@@H](CO)[C@@H](O)C[C@@H]1n1cnc2c1nc(N)[nH]c2=O	ZINC000028637466	351371254	/nfs/dbraw/zinc/37/12/54/351371254.db2.gz	QDGZDCVAUDNJFG-CSMHCCOUSA-N	0	0	277.284	-0.828	40	30	in-vitro	CBEBRN
COC(=O)CN(C(=O)CC#N)[C@H]1CCS(=O)(=O)C1	ZINC000032641264	351379627	/nfs/dbraw/zinc/37/96/27/351379627.db2.gz	VBFNHPOMSCYEBB-QMMMGPOBSA-N	0	0	274.298	-0.911	40	30		CBEBRN
CCCCC[C@@]1(C=NNC(N)=S)NC(=O)NC1=O	ZINC000017284523	351346250	/nfs/dbraw/zinc/34/62/50/351346250.db2.gz	FNVCJUGBYVLBJQ-OGGBREFQSA-N	0	0	271.346	-0.036	40	30		CBEBRN
Cn1c(N)c(/N=C/c2ccncc2)c(=O)n(C)c1=O	ZINC000017420227	351346526	/nfs/dbraw/zinc/34/65/26/351346526.db2.gz	CAMZRQXOHFPKEJ-VIZOYTHASA-N	0	0	259.269	-0.188	40	30		CBEBRN
C=CCc1c(COC)nc(N2CCN(C=O)CC2)[nH]c1=O	ZINC000022448693	351355071	/nfs/dbraw/zinc/35/50/71/351355071.db2.gz	UPWPCYAICXUDDQ-UHFFFAOYSA-N	0	0	292.339	-0.077	40	30		CBEBRN
CN1CCN(S(=O)(=O)c2ccc(/C(N)=N/O)cc2)CC1	ZINC000057469805	351554453	/nfs/dbraw/zinc/55/44/53/351554453.db2.gz	FKZBLMZLIJKAIG-UHFFFAOYSA-N	0	0	298.368	-0.283	40	30		CBEBRN
O=S1(=O)OCCOS(=O)(=O)C1(F)Br	ZINC000073331799	351654503	/nfs/dbraw/zinc/65/45/03/351654503.db2.gz	FZTOZLCHIQSMMO-UHFFFAOYSA-N	0	0	299.095	-0.332	40	30		CBEBRN
CCNC(=S)N/N=C\C=N/NC(=S)NCC	ZINC000104185975	351789436	/nfs/dbraw/zinc/78/94/36/351789436.db2.gz	VCRHSSQGRZZAJG-CBIKUMSCSA-N	0	0	260.392	-0.074	40	30		CBEBRN
CN(C(=O)OCCC#N)C1=NS(=O)(=O)N(C)C(=O)O1	ZINC000255187965	220242612	/nfs/dbraw/zinc/24/26/12/220242612.db2.gz	HYPWCMUWFOFBML-UHFFFAOYSA-N	0	0	290.257	-0.349	40	30		CBEBRN
Cc1ncc(Br)c(C(=O)N=C(N)N)n1	ZINC000006494185	170206347	/nfs/dbraw/zinc/20/63/47/170206347.db2.gz	LFIBTLKYYGOQEG-UHFFFAOYSA-N	0	0	258.079	-0.039	40	30		CBEBRN
CS(=O)(=O)O[C@H]1CSC[C@@H]1OS(C)(=O)=O	ZINC000001560735	295542234	/nfs/dbraw/zinc/54/22/34/295542234.db2.gz	JSNYADYCZPEMMY-WDSKDSINSA-N	0	0	276.357	-0.577	40	30		CBEBRN
C[C@@H](C#N)N(C)c1c([N+](=O)[O-])c(=O)n(C)c(=O)n1C	ZINC000004974807	170047583	/nfs/dbraw/zinc/04/75/83/170047583.db2.gz	HEZMDXQGCBRNTL-LURJTMIESA-N	0	0	267.245	-0.660	40	30		CBEBRN
Cc1ccc(C#N)c(SC(C(N)=O)C(N)=O)n1	ZINC000005587797	170116583	/nfs/dbraw/zinc/11/65/83/170116583.db2.gz	LYLDLEDEJSTCGN-UHFFFAOYSA-N	0	0	250.283	-0.307	40	30		CBEBRN
CO[C@]12OCCN(C)C1=CC(=O)C1=NN[C@@H](C)[C@H]12	ZINC000005883087	170149773	/nfs/dbraw/zinc/14/97/73/170149773.db2.gz	HTASJZKJAQOKEG-KOLSJAJHSA-N	0	0	251.286	-0.278	40	30		CBEBRN
CC1=C[C@H]2O[C@H]3[C@@H](O)[C@@H](O)[C@](C)([C@]34CO4)[C@@]2(CO)CC1	ZINC000033684840	411624483	/nfs/dbraw/zinc/62/44/83/411624483.db2.gz	PXEBOIUZEXXBGH-LEXUZLFXSA-N	0	0	282.336	-0.017	40	30	in-man	CBEBRN
Cn1c2[nH]c(SCC#N)nc2c(=O)n(C)c1=O	ZINC000012943976	170522224	/nfs/dbraw/zinc/52/22/24/170522224.db2.gz	IKMWDIXWUZDWGI-UHFFFAOYSA-N	0	0	251.271	-0.424	40	30		CBEBRN
C=CCNC(=S)Nc1c(N)n(C)c(=O)n(C)c1=O	ZINC000013597383	170567628	/nfs/dbraw/zinc/56/76/28/170567628.db2.gz	VKGNWQBGGWPETD-UHFFFAOYSA-N	0	0	269.330	-0.861	40	30		CBEBRN
C=C1[C@H](n2cnc3c2nc(N)[nH]c3=O)C[C@H](O)[C@@H]1CO	ZINC000014768473	170644079	/nfs/dbraw/zinc/64/40/79/170644079.db2.gz	QDGZDCVAUDNJFG-PRJMDXOYSA-N	0	0	277.284	-0.828	40	30	in-vitro	CBEBRN
Cc1no[n+]([O-])c1/C=N\NS(=O)(=O)c1ccccc1	ZINC000017215627	170730340	/nfs/dbraw/zinc/73/03/40/170730340.db2.gz	QLXAKDDWVFQBBI-XFFZJAGNSA-N	0	0	282.281	-0.071	40	30		CBEBRN
Cc1cc(=O)[n-]c(NC(=[NH2+])N2CCC(C(N)=O)CC2)n1	ZINC000020344138	171153646	/nfs/dbraw/zinc/15/36/46/171153646.db2.gz	FVXNNSZBOMDKLY-UHFFFAOYSA-N	0	0	278.316	-0.778	40	30		CBEBRN
O=S1(=O)C[C@@H](O)[C@H](N/N=C\c2ccccc2)C1	ZINC000028615176	171566547	/nfs/dbraw/zinc/56/65/47/171566547.db2.gz	BNUNYBFBSUTNCW-OYHMZJHOSA-N	0	0	254.311	-0.232	40	30		CBEBRN
NNC(=S)N/N=C1/C(=O)Nc2ccc([N+](=O)[O-])cc21	ZINC000059461398	419458752	/nfs/dbraw/zinc/45/87/52/419458752.db2.gz	JAARBNNPBMHGGO-UHFFFAOYSA-N	0	0	280.269	-0.411	40	30		CBEBRN
C=CCN1CCN(C)C2(CCN(C(=O)COC)CC2)C1=O	ZINC000096230084	419475412	/nfs/dbraw/zinc/47/54/12/419475412.db2.gz	XXLKYISHRYXHPA-UHFFFAOYSA-N	0	0	295.383	-0.046	40	30		CBEBRN
O=C[C@H](O)[C@H](O)[C@@H]1O[C@H](c2ccccc2)OC[C@@H]1O	ZINC000504169444	544599352	/nfs/dbraw/zinc/59/93/52/544599352.db2.gz	XTVRQMKOKFFGDZ-JZRPKSSGSA-N	0	0	268.265	-0.618	40	30		CBEBRN
CSc1c(C#N)c(=O)oc2c1c(=O)n(C)c(=O)n2C	ZINC000005943338	278168989	/nfs/dbraw/zinc/16/89/89/278168989.db2.gz	WPJRZYRMQGZHDG-UHFFFAOYSA-N	0	0	279.277	-0.216	40	30		CBEBRN
CO[C@@H]1OC[C@@H]2OC(C)(C)O[C@H]2[C@H]1OS(C)(=O)=O	ZINC000004990457	293980422	/nfs/dbraw/zinc/98/04/22/293980422.db2.gz	ZKVBPEGCESZAPG-JQCXWYLXSA-N	0	0	282.314	-0.146	40	30		CBEBRN
NC(=S)N/N=C1/C(=O)NC(=O)[C@H]1c1ccccc1	ZINC000017130746	295199822	/nfs/dbraw/zinc/19/98/22/295199822.db2.gz	LGOSUCDNYGFMDD-FEAFQJFKSA-N	0	0	262.294	-0.384	40	30		CBEBRN
CS(=O)(=O)O[C@H]1CSC[C@H]1OS(C)(=O)=O	ZINC000104191852	295542272	/nfs/dbraw/zinc/54/22/72/295542272.db2.gz	JSNYADYCZPEMMY-OLQVQODUSA-N	0	0	276.357	-0.577	40	30		CBEBRN
C=C(C)[C@@H]1[C@H]2C(=O)O[C@@H]1[C@@H](O)[C@@]1(C)[C@@]3(CO3)[C@@H]3O[C@@H]3[C@@]21O	ZINC000095944556	185037265	/nfs/dbraw/zinc/03/72/65/185037265.db2.gz	CCAZWUJBLXKBAY-IEFWYSICSA-N	0	0	294.303	-0.618	40	30		CBEBRN
Cc1nn2c(nnc3c2SC(N)=NNC3=O)c1C#N	ZINC000016958137	282308950	/nfs/dbraw/zinc/30/89/50/282308950.db2.gz	AKXJKRRKIQSPQY-UHFFFAOYSA-N	0	0	274.269	-0.630	40	30		CBEBRN
N#C[C@@]1(C(N)=O)O[C@]12CCS(=O)(=O)c1ccccc12	ZINC000001701432	351305715	/nfs/dbraw/zinc/30/57/15/351305715.db2.gz	SPFYRNXTLUHKAY-RYUDHWBXSA-N	0	0	278.289	-0.163	40	30		CBEBRN
CCCCCCCO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000002597001	351309976	/nfs/dbraw/zinc/30/99/76/351309976.db2.gz	NIDYWHLDTIVRJT-WJTVCTBASA-N	0	0	278.345	-0.227	40	30		CBEBRN
C#CCOC[C@@H](O)C[N+](C)(C)CCCS(=O)(=O)[O-]	ZINC000003040322	351311770	/nfs/dbraw/zinc/31/17/70/351311770.db2.gz	DJKGMWPLJHSYCU-NSHDSACASA-O	0	0	280.366	-0.649	40	30		CBEBRN
O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@H](CS)O2)cc1F	ZINC000004775621	351320341	/nfs/dbraw/zinc/32/03/41/351320341.db2.gz	PFPJGSFIFKFILK-DSYKOEDSSA-N	0	0	262.262	-0.746	40	30		CBEBRN
CCCC[C@]1(C=NNC(N)=S)NC(=O)NC1=O	ZINC000017284513	351346118	/nfs/dbraw/zinc/34/61/18/351346118.db2.gz	YTKWGTJWXCPKBB-QQCYMQAYSA-N	0	0	257.319	-0.222	40	30		CBEBRN
CCO[C@@H](C)C(/C=N/NC(N)=S)=N/NC(N)=S	ZINC000018165358	351348302	/nfs/dbraw/zinc/34/83/02/351348302.db2.gz	ARIFZLJIERKKEL-ILRVHWLFSA-N	0	0	276.391	-0.580	40	30		CBEBRN
CN1C(=O)CO[C@H]2CN(c3ccc(C#N)cn3)C[C@H]21	ZINC000067897391	351613102	/nfs/dbraw/zinc/61/31/02/351613102.db2.gz	FPBXFLIIPPNTGR-MNOVXSKESA-N	0	0	258.281	-0.001	40	30	biogenic,in-vitro	CBEBRN
CCN1/C(=N\C(=O)COC)S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000101315022	351782481	/nfs/dbraw/zinc/78/24/81/351782481.db2.gz	WRGDDGQCGNQSKL-ZPBNADGSSA-N	0	0	292.382	-0.250	40	30		CBEBRN
OC[C@@H]1O[C@@H](Nc2ccccc2/C=N\O)[C@H](O)[C@@H]1O	ZINC000104151452	351789493	/nfs/dbraw/zinc/78/94/93/351789493.db2.gz	MYHIASDRWCYSOA-WXUIMMGKSA-N	0	0	268.269	-0.654	40	30		CBEBRN
CCNC(=S)N/N=C/C=N\NC(=S)NCC	ZINC000104185977	351789604	/nfs/dbraw/zinc/78/96/04/351789604.db2.gz	VCRHSSQGRZZAJG-JTAXDKCCSA-N	0	0	260.392	-0.074	40	30		CBEBRN
C=CCO[C@H]1Cn2c(nc3c2n(C)c(=O)n(C)c3=O)CO1	ZINC000257197978	352385395	/nfs/dbraw/zinc/38/53/95/352385395.db2.gz	OYLRFHDBLFINEZ-SECBINFHSA-N	0	0	292.295	-0.507	40	30		CBEBRN
CNC(=S)N/N=C\c1ccc(OCC(N)=O)cc1	ZINC000409211353	353926849	/nfs/dbraw/zinc/92/68/49/353926849.db2.gz	LOURVDLTIRLHLL-NSIKDUERSA-N	0	0	266.326	-0.022	40	30		CBEBRN
C=CCNC(=O)c1ccccc1NC(=O)C(=O)NCCO	ZINC000408708714	353926892	/nfs/dbraw/zinc/92/68/92/353926892.db2.gz	LIPFSKBZCZUDPS-UHFFFAOYSA-N	0	0	291.307	-0.351	40	30		CBEBRN
COc1c(O)ccc(C=NNC(N)=N[N+](=O)[O-])c1[N+](=O)[O-]	ZINC000408718494	353926981	/nfs/dbraw/zinc/92/69/81/353926981.db2.gz	ZSEJASDSIJBTLY-WCIBSUBMSA-N	0	0	298.215	-0.051	40	30		CBEBRN
CC1C[C@H]2O[C@@H]3[C@H](O)C[C@@](C)([C@]34CO4)[C@]2(CO)C(=O)C1=O	ZINC000071789640	372766794	/nfs/dbraw/zinc/76/67/94/372766794.db2.gz	LINOMUASTDIRTM-WYQUPHEGSA-N	0	0	296.319	-0.838	40	30	in-vitro	CBEBRN
OC[C@H](O)[C@H](O)[C@H](O)/C=N/c1ccc2c(c1)CCC2	ZINC000255187772	220242765	/nfs/dbraw/zinc/24/27/65/220242765.db2.gz	GRSCFUUYYDAGQQ-SBNBSLJTSA-N	0	0	265.309	-0.047	40	30		CBEBRN
O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](CS)O2)cc1F	ZINC000004775618	296523971	/nfs/dbraw/zinc/52/39/71/296523971.db2.gz	PFPJGSFIFKFILK-ACZMJKKPSA-N	0	0	262.262	-0.746	40	30		CBEBRN
C(O[C@@H]1CO[C@@H]2[C@@H]1OC[C@@H]2OC[C@@H]1CO1)[C@@H]1CO1	ZINC000004726626	170006441	/nfs/dbraw/zinc/00/64/41/170006441.db2.gz	JEBWAOITKHXCBF-IQMQYZSSSA-N	0	0	258.270	-0.648	40	30		CBEBRN
O=C1c2c(O)ccc(O)c2C(=O)C(CO)=C1CO	ZINC000005566507	170113953	/nfs/dbraw/zinc/11/39/53/170113953.db2.gz	VEVHOMZSENWUED-UHFFFAOYSA-N	0	0	250.206	-0.242	40	30		CBEBRN
CO[C@]12OCCN(C)C1=CC(=O)C1=NN[C@H](C)[C@H]12	ZINC000005883085	170149925	/nfs/dbraw/zinc/14/99/25/170149925.db2.gz	HTASJZKJAQOKEG-XXFPWJFMSA-N	0	0	251.286	-0.278	40	30		CBEBRN
Cc1ccc(S(=O)(=O)N/N=C/[C@@H](O)CO)cc1	ZINC000006487397	170205633	/nfs/dbraw/zinc/20/56/33/170205633.db2.gz	UBEVJXZZGOGRPF-VKRGWIQLSA-N	0	0	258.299	-0.388	40	30		CBEBRN
NS(=O)(=O)c1ccc(NC(=O)CC(=O)NO)cc1	ZINC000022130370	171354739	/nfs/dbraw/zinc/35/47/39/171354739.db2.gz	HHWYOTOXDNHTBN-UHFFFAOYSA-N	0	0	273.270	-0.832	40	30		CBEBRN
CN1C(=NC(=O)CC#N)S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000101319014	289789742	/nfs/dbraw/zinc/78/97/42/289789742.db2.gz	PSKPWLBZZLLDLU-ZZMPCMCBSA-N	0	0	273.339	-0.373	40	30		CBEBRN
CS(=O)(=O)[C@@H](CO)/C(=N/O)c1cccc(N)c1	ZINC000096524645	419475527	/nfs/dbraw/zinc/47/55/27/419475527.db2.gz	JZDYHCJLCQMWJC-QTLFRQQHSA-N	0	0	258.299	-0.147	40	30		CBEBRN
Cc1ccc(S(=O)(=O)NC(N)=N[N+](=O)[O-])cc1	ZINC000001628122	260005871	/nfs/dbraw/zinc/00/58/71/260005871.db2.gz	WEMBZGRFZJFXLR-UHFFFAOYSA-N	0	0	258.259	-0.220	40	30		CBEBRN
CS(=O)(=O)OCC(F)(F)COS(C)(=O)=O	ZINC000001682928	295542042	/nfs/dbraw/zinc/54/20/42/295542042.db2.gz	XZPMALBFEOJJKX-UHFFFAOYSA-N	0	0	268.259	-0.426	40	30		CBEBRN
CC(=O)N1CCC[C@H]1C(=O)ON1C(=O)CCC1=O	ZINC000196876153	570245417	/nfs/dbraw/zinc/24/54/17/570245417.db2.gz	PHPMMIIDRDYOMM-QMMMGPOBSA-N	0	0	254.242	-0.396	40	30		CBEBRN
C=C[C@@H](CCCCC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000095913977	185031136	/nfs/dbraw/zinc/03/11/36/185031136.db2.gz	MPSRBJBPHXIOFN-GMDXDWKASA-N	0	0	290.356	-0.062	40	30	biogenic,in-vitro	CBEBRN
CS(=O)(=O)OC[C@@H]1COC[C@H]1COS(C)(=O)=O	ZINC000104189444	185921233	/nfs/dbraw/zinc/92/12/33/185921233.db2.gz	BQOAYRZDLPGIJY-YUMQZZPRSA-N	0	0	288.343	-0.799	40	30		CBEBRN
C#C[C@]1(CO)O[C@@H](n2cnc3c2nc(F)nc3N)C[C@H]1O	ZINC000090614360	180014280	/nfs/dbraw/zinc/01/42/80/180014280.db2.gz	IKKXOSBHLYMWAE-NQYJQULFSA-N	0	0	293.258	-0.808	40	30		CBEBRN
CC1(C)NC(=O)N(CCOS(C)(=O)=O)C1=O	ZINC000001764245	351306118	/nfs/dbraw/zinc/30/61/18/351306118.db2.gz	KCEHRODGUPCOOV-UHFFFAOYSA-N	0	0	250.276	-0.707	40	30		CBEBRN
O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](CS)O2)cc1F	ZINC000004775620	351320659	/nfs/dbraw/zinc/32/06/59/351320659.db2.gz	PFPJGSFIFKFILK-VQVTYTSYSA-N	0	0	262.262	-0.746	40	30		CBEBRN
O=C(NC1=CC(=O)[C@H]2O[C@H]2[C@H]1O)c1ccccc1O	ZINC000027991010	351369980	/nfs/dbraw/zinc/36/99/80/351369980.db2.gz	IUOMATKBBPCLFR-TUAOUCFPSA-N	0	0	261.233	-0.283	40	30	in-vivo	CBEBRN
O=S1(=O)C[C@H](N/N=C\c2ccccc2)[C@H](O)C1	ZINC000028615174	351370829	/nfs/dbraw/zinc/37/08/29/351370829.db2.gz	BNUNYBFBSUTNCW-RXOUDOFYSA-N	0	0	254.311	-0.232	40	30		CBEBRN
NC(=N[N+](=O)[O-])NN=Cc1ccc(N2CCOCC2)cc1	ZINC000033393037	351383817	/nfs/dbraw/zinc/38/38/17/351383817.db2.gz	OHIGPIZISGYNHG-ZROIWOOFSA-N	0	0	292.299	-0.047	40	30		CBEBRN
CNC(=S)N/N=C/CSC/C=N/NC(=S)NC	ZINC000017025177	351345171	/nfs/dbraw/zinc/34/51/71/351345171.db2.gz	MIKGWDUMKVRKAY-HMMKTVFPSA-N	0	0	292.459	-0.121	40	30		CBEBRN
O=C[C@@H](CO)C[C@H](C=O)n1cnc2c1nc[nH]c2=O	ZINC000017047159	351346100	/nfs/dbraw/zinc/34/61/00/351346100.db2.gz	GBFULIYMRFPTHW-JGVFFNPUSA-N	0	0	264.241	-0.943	40	30		CBEBRN
CCCCC[C@]1(C=NNC(N)=S)NC(=O)NC1=O	ZINC000017284527	351346157	/nfs/dbraw/zinc/34/61/57/351346157.db2.gz	FNVCJUGBYVLBJQ-GWHHBTOMSA-N	0	0	271.346	-0.036	40	30		CBEBRN
CCNC(=S)N/N=C/C=N/NC(=S)NCC	ZINC000017058601	351346563	/nfs/dbraw/zinc/34/65/63/351346563.db2.gz	VCRHSSQGRZZAJG-YDWXAUTNSA-N	0	0	260.392	-0.074	40	30		CBEBRN
NC(=N[N+](=O)[O-])NN=Cc1ccc2c(c1)OCO2	ZINC000017242836	351346933	/nfs/dbraw/zinc/34/69/33/351346933.db2.gz	NMERGALURFQWIF-NYYWCZLTSA-N	0	0	251.202	-0.155	40	30		CBEBRN
CN(C)/C=N/S(=O)(=O)c1c([N+](=O)[O-])ncn1C	ZINC000104368599	351790740	/nfs/dbraw/zinc/79/07/40/351790740.db2.gz	HMWAFGVKJSIXGS-WEVVVXLNSA-N	0	0	261.263	-0.393	40	30		CBEBRN
C=CCN1CCN(C)C(=O)[C@]12CCN(S(C)(=O)=O)C2	ZINC000096229575	351773729	/nfs/dbraw/zinc/77/37/29/351773729.db2.gz	YFQRNEDHVPQWKW-GFCCVEGCSA-N	0	0	287.385	-0.650	40	30		CBEBRN
Cn1nc(CNC(=O)CC#N)c2c1CN(C(N)=O)CC2	ZINC000096255929	351774190	/nfs/dbraw/zinc/77/41/90/351774190.db2.gz	YLOZDGHFRVFAHK-UHFFFAOYSA-N	0	0	276.300	-0.613	40	30		CBEBRN
C=C[C@H](CCCCC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000140672126	187908718	/nfs/dbraw/zinc/90/87/18/187908718.db2.gz	MPSRBJBPHXIOFN-YOVYLDAJSA-N	0	0	290.356	-0.062	40	30	biogenic,in-vitro	CBEBRN
N#Cc1c(N)n(N)c(=O)c(C#N)c1-c1ccncc1	ZINC000003042603	283077229	/nfs/dbraw/zinc/07/72/29/283077229.db2.gz	FRXZCNDUNVBJFX-UHFFFAOYSA-N	0	0	252.237	-0.050	40	30		CBEBRN
C#CCOC[C@H](O)C[N+](C)(C)CCCS(=O)(=O)[O-]	ZINC000003040324	169850351	/nfs/dbraw/zinc/85/03/51/169850351.db2.gz	DJKGMWPLJHSYCU-LLVKDONJSA-O	0	0	280.366	-0.649	40	30		CBEBRN
CCCC[C@@]1(C=NNC(N)=S)NC(=O)NC1=O	ZINC000006273894	170187649	/nfs/dbraw/zinc/18/76/49/170187649.db2.gz	YTKWGTJWXCPKBB-BVBCSLMJSA-N	0	0	257.319	-0.426	40	30		CBEBRN
Cc1ccc(S(=O)(=O)N/N=C/[C@H](O)CO)cc1	ZINC000006487394	170205399	/nfs/dbraw/zinc/20/53/99/170205399.db2.gz	UBEVJXZZGOGRPF-CAXXOGMASA-N	0	0	258.299	-0.388	40	30		CBEBRN
CC(=O)O/N=C(\c1nonc1N)N1CCOCC1	ZINC000000264031	419407326	/nfs/dbraw/zinc/40/73/26/419407326.db2.gz	OSYJIRXXCYTTEF-UKTHLTGXSA-N	0	0	255.234	-0.791	40	30		CBEBRN
C=C(C(=O)OC)[C@@H]1[C@H](O)C[C@]2(C)[C@H](O)CCC(=O)[C@H]2[C@H]1O	ZINC000252463581	419596081	/nfs/dbraw/zinc/59/60/81/419596081.db2.gz	FLZGWKBABNBFOA-CZYNCPRBSA-N	0	0	298.335	-0.196	40	30	biogenic,in-vitro	CBEBRN
C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CN=Nc1ccccc1	ZINC000013436637	260071383	/nfs/dbraw/zinc/07/13/83/260071383.db2.gz	NMBCHVYGMDCNEN-RJUJVGESSA-N	0	0	254.286	-0.452	40	30		CBEBRN
CC1=C[C@@H]2O[C@H]3[C@@H](O)[C@@H](O)[C@](C)([C@]34CO4)[C@]2(CO)CC1	ZINC000033684839	281691075	/nfs/dbraw/zinc/69/10/75/281691075.db2.gz	PXEBOIUZEXXBGH-OGGPSHFDSA-N	0	0	282.336	-0.017	40	30	in-man	CBEBRN
CN1C(=NC(=O)CC#N)S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000101319013	289789975	/nfs/dbraw/zinc/78/99/75/289789975.db2.gz	PSKPWLBZZLLDLU-UEBYTKGESA-N	0	0	273.339	-0.373	40	30		CBEBRN
NC(=S)N/N=C1\C(=O)NC(=O)[C@@H]1c1ccccc1	ZINC000104225679	295199849	/nfs/dbraw/zinc/19/98/49/295199849.db2.gz	LGOSUCDNYGFMDD-GIJHHBAFSA-N	0	0	262.294	-0.384	40	30		CBEBRN
NC1=C(Br)C(=O)c2[nH]c(=O)[nH]c(=O)c2C1=O	ZINC000001608433	295209471	/nfs/dbraw/zinc/20/94/71/295209471.db2.gz	BUHVXQXAWWJLQQ-UHFFFAOYSA-N	0	0	286.041	-0.993	40	30		CBEBRN
CS(=O)(=O)OC[C@@H]1CC[C@@H](COS(C)(=O)=O)O1	ZINC000104375991	185985964	/nfs/dbraw/zinc/98/59/64/185985964.db2.gz	HXRCECGIJLIIQY-YUMQZZPRSA-N	0	0	288.343	-0.514	40	30		CBEBRN
C=CCOC(=O)N[C@H](CC(C)C)C(=O)NCC(N)=O	ZINC000001593779	351305010	/nfs/dbraw/zinc/30/50/10/351305010.db2.gz	XISMQGYRRXPQNZ-SECBINFHSA-N	0	0	271.317	-0.085	40	30		CBEBRN
CO[C@H]1O[C@@H](CO)[C@H]2O[C@H]2[C@H]1NC(=O)c1ccccc1	ZINC000005669894	351324383	/nfs/dbraw/zinc/32/43/83/351324383.db2.gz	QOYNSNRHNZGYCP-HXNLIRTISA-N	0	0	279.292	-0.084	40	30		CBEBRN
CCCC[C@@]1(CN=NC(N)=S)NC(=O)NC1=O	ZINC000013553975	351337818	/nfs/dbraw/zinc/33/78/18/351337818.db2.gz	YTKWGTJWXCPKBB-WUFUFFIZSA-N	0	0	257.319	-0.015	40	30		CBEBRN
CCOC(=O)/C(CCC(=O)OC)=N\NC(N)=S	ZINC000016682060	351345649	/nfs/dbraw/zinc/34/56/49/351345649.db2.gz	NGIXSCYIRFRMQO-WDZFZDKYSA-N	0	0	261.303	-0.308	40	30		CBEBRN
CCO[C@@H](C)C(/C=N/NC(N)=S)=N\NC(N)=S	ZINC000100030886	351780021	/nfs/dbraw/zinc/78/00/21/351780021.db2.gz	ARIFZLJIERKKEL-LCIOLBHPSA-N	0	0	276.391	-0.580	40	30	in-man	CBEBRN
CCOC(=O)c1cc(O)c(C(=O)N(C)C)c(=S)[nH]1	ZINC000101393085	351782485	/nfs/dbraw/zinc/78/24/85/351782485.db2.gz	KGXFLLOQRKTFLP-MRVPVSSYSA-N	0	0	270.310	-0.363	40	30		CBEBRN
COCCNC1=C(F)C(=O)C(NCCOC)=C(F)C1=O	ZINC000001745354	169754009	/nfs/dbraw/zinc/75/40/09/169754009.db2.gz	IELFFLBTRMTHOU-UHFFFAOYSA-N	0	0	290.266	-0.028	40	30		CBEBRN
N#Cc1ccccc1N[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000004773660	170014556	/nfs/dbraw/zinc/01/45/56/170014556.db2.gz	GNPRDJXMTCPPGY-WISYIIOYSA-N	0	0	250.254	-0.591	40	30		CBEBRN
CC(=O)OCCOCNC(=S)NN1CCOCC1	ZINC000005663987	170125555	/nfs/dbraw/zinc/12/55/55/170125555.db2.gz	BFOBXWBPCFUXME-UHFFFAOYSA-N	0	0	277.346	-0.354	40	30		CBEBRN
CO[C@]12OCCN(C)C1=CC(=O)C1=NN[C@H](C)[C@@H]12	ZINC000005883088	170150137	/nfs/dbraw/zinc/15/01/37/170150137.db2.gz	HTASJZKJAQOKEG-VHRDEZTHSA-N	0	0	251.286	-0.278	40	30		CBEBRN
C=C(C(=O)OC)[C@H]1[C@@H](O)C[C@@]2(C)[C@@H](C(=O)CC[C@@H]2O)[C@H]1O	ZINC000035271720	411624933	/nfs/dbraw/zinc/62/49/33/411624933.db2.gz	FLZGWKBABNBFOA-XTXFXJEVSA-N	0	0	298.335	-0.196	40	30	biogenic,in-vitro	CBEBRN
C=CCN1CCN(C)C(=O)[C@@]12CCN(C(=O)CCOC)C2	ZINC000096229586	419473574	/nfs/dbraw/zinc/47/35/74/419473574.db2.gz	DVFZZCQGHIMEAB-HNNXBMFYSA-N	0	0	295.383	-0.046	40	30		CBEBRN
C=C(C(=O)OC)[C@@H]1[C@H](O)C[C@]2(C)[C@H](O)CCC(=O)[C@@H]2[C@@H]1O	ZINC000252463582	419596428	/nfs/dbraw/zinc/59/64/28/419596428.db2.gz	FLZGWKBABNBFOA-QTPLKFIXSA-N	0	0	298.335	-0.196	40	30	biogenic,in-vitro	CBEBRN
COc1c(O)ccc(CN=Nc2nncn2N)c1[N+](=O)[O-]	ZINC000408720521	420235199	/nfs/dbraw/zinc/23/51/99/420235199.db2.gz	SQCCYJIDKSDQRC-UUILKARUSA-N	0	0	293.243	0.060	40	30		CBEBRN
C=C1[C@H](CO)[C@H](O)C[C@@H]1n1cnc2c1nc(N)[nH]c2=O	ZINC000011679840	275741530	/nfs/dbraw/zinc/74/15/30/275741530.db2.gz	QDGZDCVAUDNJFG-BIIVOSGPSA-N	0	0	277.284	-0.828	40	30	in-vitro	CBEBRN
CCN1/C(=N\C(=O)COC)S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000101315025	279246959	/nfs/dbraw/zinc/24/69/59/279246959.db2.gz	WRGDDGQCGNQSKL-WRKGLFGNSA-N	0	0	292.382	-0.250	40	30		CBEBRN
CCOC(=O)c1nc2c([n+]([O-])c1N)CCC/C2=N/O	ZINC000017060321	279644214	/nfs/dbraw/zinc/64/42/14/279644214.db2.gz	KFTMRUHNRFINHD-NSIKDUERSA-N	0	0	266.257	-0.012	40	30		CBEBRN
NC(=S)N/N=C1\C(=O)NC(=O)[C@H]1c1ccccc1	ZINC000104225684	295199678	/nfs/dbraw/zinc/19/96/78/295199678.db2.gz	LGOSUCDNYGFMDD-WFWFTHNNSA-N	0	0	262.294	-0.384	40	30		CBEBRN
NC(=S)N/N=C1\CCCC\C1=N/NC(N)=S	ZINC000018141549	295199746	/nfs/dbraw/zinc/19/97/46/295199746.db2.gz	KUFDKDMUQRYPCC-YDWXAUTNSA-N	0	0	258.376	-0.061	40	30		CBEBRN
Cc1cn([C@H]2C[C@@H](O)[C@H](CS)O2)c(=O)[nH]c1=O	ZINC000004706619	302320862	/nfs/dbraw/zinc/32/08/62/302320862.db2.gz	CPEAGKYEYPXTSP-GJMOJQLCSA-N	0	0	258.299	-0.577	40	30		CBEBRN
CS(=O)(=O)O[C@@H]1CSC[C@H]1OS(C)(=O)=O	ZINC000001560734	351303702	/nfs/dbraw/zinc/30/37/02/351303702.db2.gz	JSNYADYCZPEMMY-PHDIDXHHSA-N	0	0	276.357	-0.577	40	30		CBEBRN
N#CCCS(=O)(=O)CS(=O)(=O)CCC#N	ZINC000001679011	351304970	/nfs/dbraw/zinc/30/49/70/351304970.db2.gz	HAPWJCFLYWARMK-UHFFFAOYSA-N	0	0	250.301	-0.399	40	30		CBEBRN
NC(=[NH2+])NN=Cc1ccc(O)c(S(=O)(=O)[O-])c1	ZINC000001693803	351306077	/nfs/dbraw/zinc/30/60/77/351306077.db2.gz	CKOGLZKGIZZUIK-NYYWCZLTSA-N	0	0	258.259	-0.544	40	30		CBEBRN
C[N+](C)(CC#CCOCCO)CCCS(=O)(=O)[O-]	ZINC000002145524	351308138	/nfs/dbraw/zinc/30/81/38/351308138.db2.gz	CRXLPJIICVJRTC-UHFFFAOYSA-O	0	0	280.366	-0.647	40	30		CBEBRN
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	ZINC000004098166	351316432	/nfs/dbraw/zinc/31/64/32/351316432.db2.gz	PIMZUZSSNYHVCU-YKWPQBAZSA-N	0	0	292.287	-0.062	40	30	in-vivo	CBEBRN
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@H](CS)O2)cc1F	ZINC000004775619	351320743	/nfs/dbraw/zinc/32/07/43/351320743.db2.gz	PFPJGSFIFKFILK-LYFYHCNISA-N	0	0	262.262	-0.746	40	30		CBEBRN
N=C(NOC(=O)CN1CCCCC1)c1nonc1N	ZINC000032153968	351379579	/nfs/dbraw/zinc/37/95/79/351379579.db2.gz	CVQGJFPWMBDAFF-UHFFFAOYSA-N	0	0	268.277	-0.699	40	30		CBEBRN
CC1C[C@@H]2O[C@@H]3[C@H](O)C[C@@](C)([C@]34CO4)[C@@]2(CO)C(=O)C1=O	ZINC000036378881	351391814	/nfs/dbraw/zinc/39/18/14/351391814.db2.gz	LINOMUASTDIRTM-BGQOOYBISA-N	0	0	296.319	-0.838	40	30	biogenic,in-vitro	CBEBRN
Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H]3O[C@@H]32)c(=S)[nH]1	ZINC000016952067	351345593	/nfs/dbraw/zinc/34/55/93/351345593.db2.gz	SOQNQZCJPOKGEP-WUZBBMAGSA-N	0	0	281.297	-0.272	40	30		CBEBRN
O=C[C@@H](C[C@H](C=O)CO)n1cnc2c1nc[nH]c2=O	ZINC000017047161	351346966	/nfs/dbraw/zinc/34/69/66/351346966.db2.gz	GBFULIYMRFPTHW-HTQZYQBOSA-N	0	0	264.241	-0.943	40	30		CBEBRN
COC(=O)c1ccc(C=NNC(N)=N[N+](=O)[O-])cc1	ZINC000018126847	351347927	/nfs/dbraw/zinc/34/79/27/351347927.db2.gz	NXRIFRGRNZDTAX-WUXMJOGZSA-N	0	0	265.229	-0.097	40	30		CBEBRN
Cc1cc(=O)nc(NN=CCn2ccc(=O)[nH]c2=O)[nH]1	ZINC000023042575	351358364	/nfs/dbraw/zinc/35/83/64/351358364.db2.gz	CVHXNBUNSSDHAJ-KGVSQERTSA-N	0	0	276.256	-0.974	40	30		CBEBRN
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1C	ZINC000101319060	351782505	/nfs/dbraw/zinc/78/25/05/351782505.db2.gz	GHCPUGNBYKOJMI-YTXTXMIDSA-N	0	0	278.355	-0.640	40	30		CBEBRN
N#Cc1ccccc1NC(=O)C(O)=C1NC(=S)NC1=O	ZINC000102950457	351786116	/nfs/dbraw/zinc/78/61/16/351786116.db2.gz	ORACOXBRMZVSHL-MRVPVSSYSA-N	0	0	288.288	-0.561	40	30		CBEBRN
C[C@@H](S)C(=O)NCC(=O)ON1C(=O)CCC1=O	ZINC000329788025	352794516	/nfs/dbraw/zinc/79/45/16/352794516.db2.gz	AICLYFMXVVMKGQ-RXMQYKEDSA-N	0	0	260.271	-0.132	40	30		CBEBRN
N#Cc1ccccc1N[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O	ZINC000004773657	170014770	/nfs/dbraw/zinc/01/47/70/170014770.db2.gz	GNPRDJXMTCPPGY-KKOKHZNYSA-N	0	0	250.254	-0.591	40	30		CBEBRN
O=S(=O)(O[C@@H]1CS(=O)(=O)C[C@H]1O)c1ccccc1	ZINC000004891257	170037007	/nfs/dbraw/zinc/03/70/07/170037007.db2.gz	XTTGVQCQBGRQSH-NXEZZACHSA-N	0	0	292.334	-0.450	40	30		CBEBRN
COc1nc([C@@H](O)[C@H]2OC(C)(C)OC[C@H]2O)[nH]c1C#N	ZINC000005386029	170093405	/nfs/dbraw/zinc/09/34/05/170093405.db2.gz	CKMNGRYCCSKASJ-VGMNWLOBSA-N	0	0	283.284	-0.164	40	30		CBEBRN
Cn1c2nc(SCC#N)n(CC#N)c2c(=O)n(C)c1=O	ZINC000006447496	170201795	/nfs/dbraw/zinc/20/17/95/170201795.db2.gz	UIHGDEBEJBJJOB-UHFFFAOYSA-N	0	0	290.308	-0.427	40	30		CBEBRN
[NH3+][C@@H](CC(=O)[O-])C(=O)N[C@H](C=O)Cc1ccccc1	ZINC000006529686	170210782	/nfs/dbraw/zinc/21/07/82/170210782.db2.gz	OJAMBAAUYASIRM-QWRGUYRKSA-N	0	0	264.281	-0.285	40	30		CBEBRN
CO[C@H]1O[C@@H](CO)[C@H]2O[C@H]2[C@@H]1NC(=O)c1ccccc1	ZINC000025662841	262362437	/nfs/dbraw/zinc/36/24/37/262362437.db2.gz	QOYNSNRHNZGYCP-HNRZYHPDSA-N	0	0	279.292	-0.084	40	30		CBEBRN
C=CCO[C@@H]1Cn2c(nc3c2n(C)c(=O)n(C)c3=O)CO1	ZINC000257197979	275432851	/nfs/dbraw/zinc/43/28/51/275432851.db2.gz	OYLRFHDBLFINEZ-VIFPVBQESA-N	0	0	292.295	-0.507	40	30		CBEBRN
CN1CCN(CC#N)[C@@]2(CCN(c3ncccn3)C2)C1=O	ZINC000096076928	290038712	/nfs/dbraw/zinc/03/87/12/290038712.db2.gz	MPDJHURLRZNBDN-CQSZACIVSA-N	0	0	286.339	-0.277	40	30		CBEBRN
CO[C@H]1O[C@@H](COS(C)(=O)=O)[C@@H]2OC(C)(C)O[C@@H]12	ZINC000005086051	294681770	/nfs/dbraw/zinc/68/17/70/294681770.db2.gz	HLGGORGEFXZRPJ-MAUMQABQSA-N	0	0	282.314	-0.146	40	30		CBEBRN
COc1cc(/C=N\n2nnnc2N)ccc1OCCO	ZINC000033785329	522009717	/nfs/dbraw/zinc/00/97/17/522009717.db2.gz	YTJZEIDZECNWOG-QPEQYQDCSA-N	0	0	278.272	-0.483	40	30		CBEBRN
O=S(=O)(O[C@@H]1CS(=O)(=O)C[C@@H]1O)c1ccccc1	ZINC000004891254	351322381	/nfs/dbraw/zinc/32/23/81/351322381.db2.gz	XTTGVQCQBGRQSH-VHSXEESVSA-N	0	0	292.334	-0.450	40	30		CBEBRN
O=C1C(=O)C(=C2C(=O)NC(=S)NC2=O)c2ccccc21	ZINC000005604688	351323479	/nfs/dbraw/zinc/32/34/79/351323479.db2.gz	VDUHXWVDGLTXAA-UHFFFAOYSA-N	0	0	286.268	-0.264	40	30		CBEBRN
Cn1c2ccc(C=NNC(N)=N[N+](=O)[O-])cc2n(C)c1=O	ZINC000033376152	351383738	/nfs/dbraw/zinc/38/37/38/351383738.db2.gz	BALGEOYVYLPPMN-MLPAPPSSSA-N	0	0	291.271	-0.693	40	30		CBEBRN
NC(=S)N/N=C1\c2ccccc2N(CCCO)C1=O	ZINC000017142545	351346946	/nfs/dbraw/zinc/34/69/46/351346946.db2.gz	DHDNHTJEMFTIAV-GXDHUFHOSA-N	0	0	278.337	-0.047	40	30		CBEBRN
Cc1cc(=O)[n-]c(NC(=[NH2+])NC[C@@H]2CCCO2)n1	ZINC000020028168	351353738	/nfs/dbraw/zinc/35/37/38/351353738.db2.gz	KKGBSDXMAQKOLG-QMMMGPOBSA-N	0	0	251.290	-0.207	40	30		CBEBRN
OCCOCCOCCOCCOCCOCCS	ZINC000090741447	351742512	/nfs/dbraw/zinc/74/25/12/351742512.db2.gz	RBHVCADZZSNWRE-UHFFFAOYSA-N	0	0	298.401	-0.009	40	30		CBEBRN
NC1=C(C(=O)CC2CC(=O)NC(=O)C2)C(=O)CCC1	ZINC000100091704	351780998	/nfs/dbraw/zinc/78/09/98/351780998.db2.gz	HRVPEQOGGQQYOO-UHFFFAOYSA-N	0	0	264.281	-0.036	40	30		CBEBRN
C=CCN1CC2(CCN(S(C)(=O)=O)CC2)OCC1=O	ZINC000096062152	351772737	/nfs/dbraw/zinc/77/27/37/351772737.db2.gz	QPVQEDYMFMUQIM-UHFFFAOYSA-N	0	0	288.369	-0.175	40	30		CBEBRN
O=C(O[C@@H]1CO[C@@H]2OCC[C@H]12)ON1C(=O)CCC1=O	ZINC000137237631	351922140	/nfs/dbraw/zinc/92/21/40/351922140.db2.gz	VCFNCYVHQSHFRH-XSSZXYGBSA-N	0	0	271.225	-0.035	40	30		CBEBRN
C=CCn1c(=O)[nH]c(C(=O)[O-])c(C[NH+](C)C)c1=O	ZINC000222653430	352241891	/nfs/dbraw/zinc/24/18/91/352241891.db2.gz	CTXPMYXZTCFPDT-UHFFFAOYSA-N	0	0	253.258	-0.518	40	30		CBEBRN
CN1c2ccccc2[C@@]2(C1=O)[C@]1(C#N)C(=O)N=C(N)[C@@]12C#N	ZINC000105107176	283265987	/nfs/dbraw/zinc/26/59/87/283265987.db2.gz	JZGSTRWUQIDVJV-ZNMIVQPWSA-N	0	0	291.270	-0.168	40	30		CBEBRN
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1C	ZINC000101319059	292171803	/nfs/dbraw/zinc/17/18/03/292171803.db2.gz	GHCPUGNBYKOJMI-YFPMYVMKSA-N	0	0	278.355	-0.640	40	30		CBEBRN
C(O[C@H]1CO[C@@H]2[C@@H]1OC[C@@H]2OC[C@@H]1CO1)[C@H]1CO1	ZINC000004726627	170006450	/nfs/dbraw/zinc/00/64/50/170006450.db2.gz	JEBWAOITKHXCBF-LIPDQUKKSA-N	0	0	258.270	-0.648	40	30		CBEBRN
C(O[C@@H]1CO[C@@H]2[C@@H]1OC[C@@H]2OC[C@@H]1CO1)[C@H]1CO1	ZINC000004726625	170006669	/nfs/dbraw/zinc/00/66/69/170006669.db2.gz	JEBWAOITKHXCBF-CJXDBHJTSA-N	0	0	258.270	-0.648	40	30		CBEBRN
Cn1c(/N=C/c2ccc([N+](=O)[O-])o2)c(N)c(=O)n(C)c1=O	ZINC000005712805	170132294	/nfs/dbraw/zinc/13/22/94/170132294.db2.gz	MCSDLNQJJPTNIV-WLRTZDKTSA-N	0	0	293.239	-0.082	40	30		CBEBRN
N=C(NC(N)=[NH2+])Nc1ccccc1S(=O)(=O)[O-]	ZINC000006021176	170169226	/nfs/dbraw/zinc/16/92/26/170169226.db2.gz	RUUVCKWSSKBELH-UHFFFAOYSA-N	0	0	257.275	-0.637	40	30		CBEBRN
Cc1nonc1/C(=N/[O-])[N+]12CN3CN(CN(C3)C1)C2	ZINC000019328051	170774889	/nfs/dbraw/zinc/77/48/89/170774889.db2.gz	FHENVIHORYGBEK-KHPPLWFESA-O	0	0	266.285	-0.978	40	30		CBEBRN
C#CCn1c2nc(Cl)n(C)c2c(=O)n(C)c1=O	ZINC000001593020	419406992	/nfs/dbraw/zinc/40/69/92/419406992.db2.gz	IFOZKVVEDXOAAT-UHFFFAOYSA-N	0	0	252.661	-0.280	40	30		CBEBRN
COC(=O)[C@]1(O)C(=O)NC2=C1C(=O)c1ccccc1C2=O	ZINC000005663616	277146824	/nfs/dbraw/zinc/14/68/24/277146824.db2.gz	VXMMVNXNEJZMKN-CQSZACIVSA-N	0	0	287.227	-0.646	40	30		CBEBRN
CC1(Br)S(=O)(=O)OCCOS1(=O)=O	ZINC000073241854	280847123	/nfs/dbraw/zinc/84/71/23/280847123.db2.gz	FBZKPKCKRRTFNL-UHFFFAOYSA-N	0	0	295.132	-0.239	40	30		CBEBRN
CC1(C)O[C@H]2O[C@@H](COS(C)(=O)=O)[C@H](O)[C@H]2O1	ZINC000005063099	281419532	/nfs/dbraw/zinc/41/95/32/281419532.db2.gz	GHGDNMOEYNEANS-RULNZFCNSA-N	0	0	268.287	-0.800	40	30		CBEBRN
CN(C)C1=C(N2CC2)C(=O)C(N(C)C)=C(N2CC2)C1=O	ZINC000104187279	289062647	/nfs/dbraw/zinc/06/26/47/289062647.db2.gz	IHERGAGDPAVIJM-UHFFFAOYSA-N	0	0	276.340	-0.684	40	30		CBEBRN
O=C1N(O)c2ccccc2S[C@]12OC[C@@H](O)[C@@H](O)[C@@H]2O	ZINC000016524877	304653447	/nfs/dbraw/zinc/65/34/47/304653447.db2.gz	WKPACHSAZOURRJ-BXSSEVMYSA-N	0	0	299.304	-0.676	40	30		CBEBRN
OC[C@@H]1O[C@@H](Nc2ccccc2/C=N/O)[C@H](O)[C@@H]1O	ZINC000005390392	527600637	/nfs/dbraw/zinc/60/06/37/527600637.db2.gz	MYHIASDRWCYSOA-FDIPNJJESA-N	0	0	268.269	-0.654	40	30		CBEBRN
CS(=O)(=O)OC[C@H]1COC[C@@H]1COS(C)(=O)=O	ZINC000104189441	185921032	/nfs/dbraw/zinc/92/10/32/185921032.db2.gz	BQOAYRZDLPGIJY-HTQZYQBOSA-N	0	0	288.343	-0.799	40	30		CBEBRN
COC(=O)C1(C#N)C(C#N)(C(=O)OC)C1(C#N)C(=O)OC	ZINC000085409247	290876097	/nfs/dbraw/zinc/87/60/97/290876097.db2.gz	ULDYRNHKMYXBGI-UHFFFAOYSA-N	0	0	291.219	-0.951	40	30		CBEBRN
C=C1[C@H](n2cnc3c2nc(N)[nH]c3=O)C[C@@H](O)[C@@H]1CO	ZINC000000005235	351297831	/nfs/dbraw/zinc/29/78/31/351297831.db2.gz	QDGZDCVAUDNJFG-BWZBUEFSSA-N	0	0	277.284	-0.828	40	30	in-vitro	CBEBRN
CCOC(=O)C(F)(COS(C)(=O)=O)C(=O)OCC	ZINC000002518341	351309562	/nfs/dbraw/zinc/30/95/62/351309562.db2.gz	SJYCJRSIIKCEJY-UHFFFAOYSA-N	0	0	286.277	-0.203	40	30		CBEBRN
CO[C@H]1O[C@H](COS(C)(=O)=O)[C@@H]2OC(C)(C)O[C@@H]12	ZINC000005086053	351322053	/nfs/dbraw/zinc/32/20/53/351322053.db2.gz	HLGGORGEFXZRPJ-XAVMHZPKSA-N	0	0	282.314	-0.146	40	30		CBEBRN
C=C1[C@H](CO)[C@H](O)C[C@H]1n1cnc2c1nc(N)[nH]c2=O	ZINC000011679834	351331549	/nfs/dbraw/zinc/33/15/49/351331549.db2.gz	QDGZDCVAUDNJFG-XLPZGREQSA-N	0	0	277.284	-0.828	40	30	in-vitro	CBEBRN
Cc1cc(=O)[n-]c(NC(=[NH2+])NC[C@H]2CCCO2)n1	ZINC000020028169	351353680	/nfs/dbraw/zinc/35/36/80/351353680.db2.gz	KKGBSDXMAQKOLG-MRVPVSSYSA-N	0	0	251.290	-0.207	40	30		CBEBRN
O=S1(=O)OCCOS(=O)(=O)C1(Cl)Cl	ZINC000073332126	351654218	/nfs/dbraw/zinc/65/42/18/351654218.db2.gz	OPBXTOPKDJSOAO-UHFFFAOYSA-N	0	0	271.099	-0.218	40	30		CBEBRN
C[C@](O)(C#Cc1ccccc1)C[NH2+][C@H](CC(N)=O)C(=O)[O-]	ZINC000003168746	291334437	/nfs/dbraw/zinc/33/44/37/291334437.db2.gz	BGHWBCYCCADLAT-DOMZBBRYSA-N	0	0	290.319	-0.293	40	30		CBEBRN
CC1=CC(=O)C(=CN2C(=O)CNC2=S)C(=O)O1	ZINC000017221837	372755052	/nfs/dbraw/zinc/75/50/52/372755052.db2.gz	RYGVFJQMSITXMC-GQCTYLIASA-N	0	0	252.251	-0.383	40	30		CBEBRN
C=CCOC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O	ZINC000005716051	372756263	/nfs/dbraw/zinc/75/62/63/372756263.db2.gz	XISMQGYRRXPQNZ-VIFPVBQESA-N	0	0	271.317	-0.085	40	30		CBEBRN
CN(C)c1nc(N(C#N)CC#N)nc(N2CCOCC2)n1	ZINC000005016872	170056296	/nfs/dbraw/zinc/05/62/96/170056296.db2.gz	RPXQGLDVDBRTDR-UHFFFAOYSA-N	0	0	288.315	-0.415	40	30		CBEBRN
C=C(C(=O)OC)[C@H]1[C@H](O)C[C@]2(C)[C@@H](C(=O)CC[C@@H]2O)[C@H]1O	ZINC000035271724	411624630	/nfs/dbraw/zinc/62/46/30/411624630.db2.gz	FLZGWKBABNBFOA-JVOIICGBSA-N	0	0	298.335	-0.196	40	30	biogenic,in-vitro	CBEBRN
CCOC(=O)c1c2[nH]c(N)c(C#N)cc-2c(=O)[nH]c1=O	ZINC000018996148	170751573	/nfs/dbraw/zinc/75/15/73/170751573.db2.gz	KOUKFQAJJSKRRD-ZETCQYMHSA-N	0	0	274.236	-0.548	40	30		CBEBRN
CCN1CCOC[C@@H]1C(=O)NCCNc1cnccn1	ZINC000329349137	419635103	/nfs/dbraw/zinc/63/51/03/419635103.db2.gz	CXWAQWDHPYBODC-LLVKDONJSA-N	0	0	279.344	0.566	40	30		CBEBRN
CC(=O)O[C@@H]1CO[C@H](C#N)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000005632058	278220836	/nfs/dbraw/zinc/22/08/36/278220836.db2.gz	YJBGGXBOXBPJPU-WISYIIOYSA-N	0	0	285.252	-0.296	40	30		CBEBRN
CO[C@H]1OC[C@H]2OC(C)(C)O[C@H]2[C@H]1OS(C)(=O)=O	ZINC000004990454	294681847	/nfs/dbraw/zinc/68/18/47/294681847.db2.gz	ZKVBPEGCESZAPG-BGZDPUMWSA-N	0	0	282.314	-0.146	40	30		CBEBRN
CNC(=O)OCC1=CC(=O)C(OC)=C(OC)C1=O	ZINC000001609165	351305090	/nfs/dbraw/zinc/30/50/90/351305090.db2.gz	IRUQMBXXQFOHFZ-UHFFFAOYSA-N	0	0	255.226	-0.075	40	30		CBEBRN
COc1ccc(C=NNC(N)=[NH2+])cc1S(=O)(=O)[O-]	ZINC000001693802	351305909	/nfs/dbraw/zinc/30/59/09/351305909.db2.gz	YBLXRBGKISWGDU-LFYBBSHMSA-N	0	0	272.286	-0.241	40	30		CBEBRN
CC(C)(C#N)OC[C@H](O)CN1CCN(CCO)CC1	ZINC000027534030	351368409	/nfs/dbraw/zinc/36/84/09/351368409.db2.gz	QTCWGPZOMACYKV-GFCCVEGCSA-N	0	0	271.361	-0.724	40	30		CBEBRN
NC(=S)N/N=C/c1cccc(/C=N\NC(N)=S)n1	ZINC000033701294	351383138	/nfs/dbraw/zinc/38/31/38/351383138.db2.gz	OJRZZSNLXKMWAP-JBWWEBJPSA-N	0	0	281.370	-0.584	40	30		CBEBRN
O=C(NC1=CC(=O)[C@H]2O[C@H]2C1=O)c1ccccc1O	ZINC000013831392	351339016	/nfs/dbraw/zinc/33/90/16/351339016.db2.gz	DJSICXICJKSEMB-NEPJUHHUSA-N	0	0	259.217	-0.075	40	30		CBEBRN
CC1=C(N)C(=O)c2c(CO)c3n(c2C1=O)CC(N)=C3	ZINC000100071309	351780757	/nfs/dbraw/zinc/78/07/57/351780757.db2.gz	KDROBLPTVANNAB-UHFFFAOYSA-N	0	0	259.265	-0.095	40	30	in-vitro	CBEBRN
C/N=C1\S[C@@H](C(=O)ON2C(=O)CCC2=O)CC(=O)N1C	ZINC000100163084	351781054	/nfs/dbraw/zinc/78/10/54/351781054.db2.gz	YCMBAGGLAFVADT-YLZXAQRJSA-N	0	0	299.308	-0.457	40	30		CBEBRN
CN1C(=NC(=O)CC#N)S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000101319015	351782041	/nfs/dbraw/zinc/78/20/41/351782041.db2.gz	PSKPWLBZZLLDLU-OOIYLOBCSA-N	0	0	273.339	-0.373	40	30		CBEBRN
CS(=O)(=O)OC[C@H]1COC[C@H]1COS(C)(=O)=O	ZINC000104189437	351789508	/nfs/dbraw/zinc/78/95/08/351789508.db2.gz	BQOAYRZDLPGIJY-OCAPTIKFSA-N	0	0	288.343	-0.799	40	30		CBEBRN
NC(=S)N/N=C1/c2ccccc2N(CCCO)C1=O	ZINC000104242862	351790270	/nfs/dbraw/zinc/79/02/70/351790270.db2.gz	DHDNHTJEMFTIAV-UVTDQMKNSA-N	0	0	278.337	-0.047	40	30		CBEBRN
OC[C@@H]1O[C@H](O)[C@H](/N=C\C=C/c2ccccc2)[C@H](O)[C@@H]1O	ZINC000104393185	351790566	/nfs/dbraw/zinc/79/05/66/351790566.db2.gz	DHRBFUDQGAVWFB-QBLXOUFASA-N	0	0	293.319	-0.430	40	30		CBEBRN
CS(=O)(=O)NCc1ccc(/C=N/NC(N)=S)o1	ZINC000217038483	352232399	/nfs/dbraw/zinc/23/23/99/352232399.db2.gz	MIQZZHDLJDBPCR-ONNFQVAWSA-N	0	0	276.343	-0.504	40	30		CBEBRN
CN(C)C(=O)N1CCC2(CC1)C(=O)N(CC#N)CCN2C	ZINC000096050098	372776545	/nfs/dbraw/zinc/77/65/45/372776545.db2.gz	YHOYMSVMKLVKEC-UHFFFAOYSA-N	0	0	293.371	-0.200	40	30		CBEBRN
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1C	ZINC000101319056	292171754	/nfs/dbraw/zinc/17/17/54/292171754.db2.gz	GHCPUGNBYKOJMI-VTNWGKPXSA-N	0	0	278.355	-0.640	40	30		CBEBRN
CNC(=S)N/N=C\CSC/C=N\NC(=S)NC	ZINC000005180961	170074055	/nfs/dbraw/zinc/07/40/55/170074055.db2.gz	MIKGWDUMKVRKAY-LPPGRIHKSA-N	0	0	292.459	-0.121	40	30		CBEBRN
N#C[C@@H]1O[C@@H](COC(=O)c2ccccc2)[C@H](O)[C@@H]1O	ZINC000005432098	170098920	/nfs/dbraw/zinc/09/89/20/170098920.db2.gz	XICUZQUKIDTBLT-YFKTTZPYSA-N	0	0	263.249	-0.144	40	30		CBEBRN
N#C[C@@H]1O[C@@H](COC(=O)c2ccccc2)[C@@H](O)[C@@H]1O	ZINC000005432102	170098946	/nfs/dbraw/zinc/09/89/46/170098946.db2.gz	XICUZQUKIDTBLT-NNYUYHANSA-N	0	0	263.249	-0.144	40	30		CBEBRN
CC1=C[C@@H]2O[C@H]3[C@@H](O)[C@@H](O)[C@](C)([C@]34CO4)[C@@]2(CO)CC1	ZINC000033684841	411624351	/nfs/dbraw/zinc/62/43/51/411624351.db2.gz	PXEBOIUZEXXBGH-IQGPVAMUSA-N	0	0	282.336	-0.017	40	30	in-man	CBEBRN
[N-]=[N+]=Nc1nc2c(ncnc2N)n1[C@H]1C[C@H](O)[C@@H](CO)O1	ZINC000034348670	171837628	/nfs/dbraw/zinc/83/76/28/171837628.db2.gz	CWYYTRHMNNPRNR-KVQBGUIXSA-N	0	0	292.259	-0.009	40	30		CBEBRN
CCOC(=O)[C@@H](CS)NC(=O)[C@H]([NH3+])CCC(=O)[O-]	ZINC000164096144	544476864	/nfs/dbraw/zinc/47/68/64/544476864.db2.gz	ACGMFEAFBBMUMQ-RNFRBKRXSA-N	0	0	278.330	-0.844	40	30		CBEBRN
C=C(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	ZINC000095944558	419476257	/nfs/dbraw/zinc/47/62/57/419476257.db2.gz	IKTUZVAVHCTHSU-ULZPOIKGSA-N	0	0	294.303	-0.618	40	30	in-vitro	CBEBRN
COC(=O)c1cn(NC(=O)CC#N)cc2c(=O)[nH]nc1-2	ZINC000524733095	420395307	/nfs/dbraw/zinc/39/53/07/420395307.db2.gz	UCAAPIVVHJZEJU-UHFFFAOYSA-N	0	0	275.224	-0.141	40	30		CBEBRN
C[C@@](O)(C#Cc1ccccc1)C[NH2+][C@@H](CC(N)=O)C(=O)[O-]	ZINC000003168744	289110667	/nfs/dbraw/zinc/11/06/67/289110667.db2.gz	BGHWBCYCCADLAT-SWLSCSKDSA-N	0	0	290.319	-0.293	40	30		CBEBRN
NC(=[NH2+])NN=Cc1ccc(O)c(S(=O)(=O)[O-])c1	ZINC000104390239	185989216	/nfs/dbraw/zinc/98/92/16/185989216.db2.gz	CKOGLZKGIZZUIK-WCIBSUBMSA-N	0	0	258.259	-0.544	40	30		CBEBRN
Cc1no[n+]([O-])c1/C=N/NS(=O)(=O)c1ccccc1	ZINC000001630700	351305185	/nfs/dbraw/zinc/30/51/85/351305185.db2.gz	QLXAKDDWVFQBBI-YRNVUSSQSA-N	0	0	282.281	-0.071	40	30		CBEBRN
N#C[C@]1(C(N)=O)O[C@@]12CCS(=O)(=O)c1ccccc12	ZINC000001701435	351305722	/nfs/dbraw/zinc/30/57/22/351305722.db2.gz	SPFYRNXTLUHKAY-VXGBXAGGSA-N	0	0	278.289	-0.163	40	30		CBEBRN
C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CN=Nc1ccccc1	ZINC000004743660	351320569	/nfs/dbraw/zinc/32/05/69/351320569.db2.gz	NMBCHVYGMDCNEN-JIYJWKPFSA-N	0	0	254.286	-0.452	40	30		CBEBRN
N#C[C@H]1C[C@@H]2O[C@H]1CC(=O)[C@@]2(O)c1occc(=O)c1O	ZINC000005639798	351324474	/nfs/dbraw/zinc/32/44/74/351324474.db2.gz	CLGSIQRXIBJIKG-SMIZEPBPSA-N	0	0	277.232	-0.197	40	30		CBEBRN
O=C[C@H](O)[C@@H](O)[C@H]1O[C@H](c2ccccc2)OC[C@H]1O	ZINC000032134179	351379363	/nfs/dbraw/zinc/37/93/63/351379363.db2.gz	XTVRQMKOKFFGDZ-CKIKVBCHSA-N	0	0	268.265	-0.618	40	30		CBEBRN
COC(=O)[C@@H](C)N(C(=O)CC#N)[C@H]1CCS(=O)(=O)C1	ZINC000032641361	351380213	/nfs/dbraw/zinc/38/02/13/351380213.db2.gz	HNHHWGHQZQNUKG-BDAKNGLRSA-N	0	0	288.325	-0.523	40	30		CBEBRN
COC(=O)[C@H](C)N(C(=O)CC#N)[C@@H]1CCS(=O)(=O)C1	ZINC000032641359	351380645	/nfs/dbraw/zinc/38/06/45/351380645.db2.gz	HNHHWGHQZQNUKG-DTWKUNHWSA-N	0	0	288.325	-0.523	40	30		CBEBRN
CN(C)/C=N\S(=O)(=O)c1c([N+](=O)[O-])ncn1C	ZINC000016990211	351345676	/nfs/dbraw/zinc/34/56/76/351345676.db2.gz	HMWAFGVKJSIXGS-UITAMQMPSA-N	0	0	261.263	-0.393	40	30		CBEBRN
C[C@H](S)C(=O)NCC(=O)ON1C(=O)CCC1=O	ZINC000329788032	352794306	/nfs/dbraw/zinc/79/43/06/352794306.db2.gz	AICLYFMXVVMKGQ-YFKPBYRVSA-N	0	0	260.271	-0.132	40	30		CBEBRN
OC[C@H](O)[C@H](O)[C@@H](O)/C=N/c1ccc2c(c1)CCC2	ZINC000255187771	220242492	/nfs/dbraw/zinc/24/24/92/220242492.db2.gz	GRSCFUUYYDAGQQ-OZGXQVAYSA-N	0	0	265.309	-0.047	40	30		CBEBRN
OC[C@H](O)[C@@H](O)[C@@H](O)/C=N/c1ccc2c(c1)CCC2	ZINC000255187770	220242789	/nfs/dbraw/zinc/24/27/89/220242789.db2.gz	GRSCFUUYYDAGQQ-CYKPAQACSA-N	0	0	265.309	-0.047	40	30		CBEBRN
O=C1C(F)=C(N2CC2)C(=O)C(N2CCOCC2)=C1N1CC1	ZINC000104187503	296313485	/nfs/dbraw/zinc/31/34/85/296313485.db2.gz	ZLYFLISWTUFTOE-UHFFFAOYSA-N	0	0	293.298	-0.506	40	30		CBEBRN
C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CN=Nc1ccccc1[N+](=O)[O-]	ZINC000033958464	256798242	/nfs/dbraw/zinc/79/82/42/256798242.db2.gz	WBEGFALJHNFNFY-YWSJKEIUSA-N	0	0	299.283	-0.544	40	30		CBEBRN
COC1=C(N2CC2)C(=O)C(OC)=C(N2CC2)C1=O	ZINC000001615602	292150502	/nfs/dbraw/zinc/15/05/02/292150502.db2.gz	UUOKSBAJESAYIE-UHFFFAOYSA-N	0	0	250.254	-0.515	40	30		CBEBRN
COCC(=O)N1CCC2(CC1)C(=O)N(CC#N)CCN2C	ZINC000096050096	292175358	/nfs/dbraw/zinc/17/53/58/292175358.db2.gz	WTBDHAMBDARWNF-UHFFFAOYSA-N	0	0	294.355	-0.708	40	30		CBEBRN
N#C[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@@H]1O	ZINC000005432100	170099038	/nfs/dbraw/zinc/09/90/38/170099038.db2.gz	XICUZQUKIDTBLT-IRCOFANPSA-N	0	0	263.249	-0.144	40	30		CBEBRN
CO[C@]12OCCN(C)C1=CC(=O)C1=NN[C@@H](C)[C@@H]12	ZINC000005883089	170149967	/nfs/dbraw/zinc/14/99/67/170149967.db2.gz	HTASJZKJAQOKEG-JWYUURKGSA-N	0	0	251.286	-0.278	40	30		CBEBRN
CCOC(=O)[C@@H](CS)NC(=O)[C@@H]([NH3+])CCC(=O)[O-]	ZINC000164096374	544477931	/nfs/dbraw/zinc/47/79/31/544477931.db2.gz	ACGMFEAFBBMUMQ-NKWVEPMBSA-N	0	0	278.330	-0.844	40	30		CBEBRN
C=C(C(=O)OC)[C@@H]1[C@H](O)C[C@]2(C)[C@H](O)CCC(=O)[C@H]2[C@@H]1O	ZINC000252463583	419596441	/nfs/dbraw/zinc/59/64/41/419596441.db2.gz	FLZGWKBABNBFOA-QUMMREBQSA-N	0	0	298.335	-0.196	40	30	biogenic,in-vitro	CBEBRN
CO[C@@H]1OC[C@H]2OC(C)(C)O[C@H]2[C@H]1OS(C)(=O)=O	ZINC000004990456	293980726	/nfs/dbraw/zinc/98/07/26/293980726.db2.gz	ZKVBPEGCESZAPG-FNCVBFRFSA-N	0	0	282.314	-0.146	40	30		CBEBRN
Cn1c2nc(Cl)n(CC#N)c2c(=O)n(C)c1=O	ZINC000000245573	294192853	/nfs/dbraw/zinc/19/28/53/294192853.db2.gz	FQETZLWVDFUROL-UHFFFAOYSA-N	0	0	253.649	-0.389	40	30		CBEBRN
CO[C@H]1OC[C@@H]2OC(C)(C)O[C@H]2[C@H]1OS(C)(=O)=O	ZINC000004990455	294681482	/nfs/dbraw/zinc/68/14/82/294681482.db2.gz	ZKVBPEGCESZAPG-KDXUFGMBSA-N	0	0	282.314	-0.146	40	30		CBEBRN
N#C[C@H]1C[C@@H]2O[C@H]1CC(=O)[C@]2(O)c1occc(=O)c1O	ZINC000005639797	303171862	/nfs/dbraw/zinc/17/18/62/303171862.db2.gz	CLGSIQRXIBJIKG-SXKJEGSASA-N	0	0	277.232	-0.197	40	30		CBEBRN
C=C(C)C(=O)OCC(=O)NCCN1CCNC1=O	ZINC000005194755	518587299	/nfs/dbraw/zinc/58/72/99/518587299.db2.gz	BMMZGRLRFPSWKY-UHFFFAOYSA-N	0	0	255.274	-0.753	40	30		CBEBRN
OC[C@@H]1O[C@H](O)[C@H](/N=C/C=C\c2ccccc2)[C@H](O)[C@@H]1O	ZINC000104393189	527599857	/nfs/dbraw/zinc/59/98/57/527599857.db2.gz	DHRBFUDQGAVWFB-GPXAZCRGSA-N	0	0	293.319	-0.430	40	30		CBEBRN
N#C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1	ZINC000004096365	230368686	/nfs/dbraw/zinc/36/86/86/230368686.db2.gz	ZKSZEJFBGODIJW-YOVYLDAJSA-N	0	0	295.291	-0.932	40	30	endogenous,in-man	CBEBRN
Cc1cn([C@H]2C[C@H](O)[C@H](CS)O2)c(=O)[nH]c1=O	ZINC000004706617	351320908	/nfs/dbraw/zinc/32/09/08/351320908.db2.gz	CPEAGKYEYPXTSP-BIIVOSGPSA-N	0	0	258.299	-0.577	40	30		CBEBRN
Cc1cn([C@@H]2C[C@@H](O)[C@H](CS)O2)c(=O)[nH]c1=O	ZINC000004706618	351321217	/nfs/dbraw/zinc/32/12/17/351321217.db2.gz	CPEAGKYEYPXTSP-CSMHCCOUSA-N	0	0	258.299	-0.577	40	30		CBEBRN
CNC(=S)C(=NNc1nc[nH]c1C(N)=O)C(N)=S	ZINC000016958908	351345202	/nfs/dbraw/zinc/34/52/02/351345202.db2.gz	HTLIKQVGPDUVIY-CPSFFCFKSA-N	0	0	285.358	-0.891	40	30		CBEBRN
N=C(NCCCCCCNC(N)=N[N+](=O)[O-])[N+](=O)[O-]	ZINC000017105075	351346204	/nfs/dbraw/zinc/34/62/04/351346204.db2.gz	LDJNOBWRFDYXPO-UHFFFAOYSA-N	0	0	275.269	-0.556	40	30		CBEBRN
CCOC(=O)c1c2[nH]c(N)c(C#N)cc-2c(=O)[nH]c1=O	ZINC000018996151	351348243	/nfs/dbraw/zinc/34/82/43/351348243.db2.gz	KOUKFQAJJSKRRD-SSDOTTSWSA-N	0	0	274.236	-0.548	40	30		CBEBRN
CC1C[C@@H]2O[C@@H]3[C@H](O)C[C@@](C)([C@]34CO4)[C@]2(CO)C(=O)C1=O	ZINC000071789642	351644470	/nfs/dbraw/zinc/64/44/70/351644470.db2.gz	LINOMUASTDIRTM-XGQZSAOASA-N	0	0	296.319	-0.838	40	30	in-vitro	CBEBRN
C=CCNc1c(C(=O)CC#N)c(=O)n(C)c(=O)n1C	ZINC000079006503	351689398	/nfs/dbraw/zinc/68/93/98/351689398.db2.gz	QQBBJAOWGSGKBY-UHFFFAOYSA-N	0	0	262.269	-0.222	40	30		CBEBRN
N#Cc1ccccc1NC(=O)C(O)=C1NC(=S)NC1=O	ZINC000102950460	351785886	/nfs/dbraw/zinc/78/58/86/351785886.db2.gz	ORACOXBRMZVSHL-QMMMGPOBSA-N	0	0	288.288	-0.561	40	30		CBEBRN
O=C(O[C@H]1C(=O)O[C@H]2OC(=O)C[C@H]21)ON1CCCC1	ZINC000089228504	372772015	/nfs/dbraw/zinc/77/20/15/372772015.db2.gz	FCKJXBYLYLUFAY-SKWCMTHISA-N	0	0	271.225	-0.035	40	30		CBEBRN
COC(=O)[C@]1(CC(C)=O)OC(=O)C(O)=C1C(C)=O	ZINC000005114156	170067114	/nfs/dbraw/zinc/06/71/14/170067114.db2.gz	TWGZLLBNCWEGDE-LLVKDONJSA-N	0	0	256.210	-0.165	40	30		CBEBRN
CCOC(=O)[C@H](CS)NC(=O)[C@H]([NH3+])CCC(=O)[O-]	ZINC000164096255	544477663	/nfs/dbraw/zinc/47/76/63/544477663.db2.gz	ACGMFEAFBBMUMQ-RQJHMYQMSA-N	0	0	278.330	-0.844	40	30		CBEBRN
COC(=O)[C@@]1(O)C(=O)NC2=C1C(=O)c1ccccc1C2=O	ZINC000001591388	277378878	/nfs/dbraw/zinc/37/88/78/277378878.db2.gz	VXMMVNXNEJZMKN-AWEZNQCLSA-N	0	0	287.227	-0.646	40	30		CBEBRN
CN1C(=NC(=O)CC#N)S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000101319016	289789787	/nfs/dbraw/zinc/78/97/87/289789787.db2.gz	PSKPWLBZZLLDLU-NHCLPEMUSA-N	0	0	273.339	-0.373	40	30		CBEBRN
NC(=S)N/N=C1/CCCC/C1=N/NC(N)=S	ZINC000104079503	303353383	/nfs/dbraw/zinc/35/33/83/303353383.db2.gz	KUFDKDMUQRYPCC-CBIKUMSCSA-N	0	0	258.376	-0.061	40	30		CBEBRN
CN(/N=C\[C@@H](O)[C@H](O)[C@H](O)CO)c1ccccc1	ZINC000005086100	523771320	/nfs/dbraw/zinc/77/13/20/523771320.db2.gz	FBFPTJXZZBNPPZ-MOBVEDTQSA-N	0	0	254.286	-0.816	40	30		CBEBRN
O=[N+]([O-])c1ccc(N=NC[C@@H](O)[C@@H](O)[C@H](O)CO)cc1	ZINC000003864917	527358712	/nfs/dbraw/zinc/35/87/12/527358712.db2.gz	VQKPBVUHXKSLDK-GUARNJBZSA-N	0	0	285.256	-0.933	40	30		CBEBRN
O=C(C(CO)NNc1ccccc1[N+](=O)[O-])[C@H](O)CO	ZINC000255965917	566838363	/nfs/dbraw/zinc/83/83/63/566838363.db2.gz	BXKCHSGKQBDYBI-MNOVXSKESA-N	0	0	285.256	-0.931	40	30		CBEBRN
C[C@@](O)(C#Cc1ccccc1)C[NH2+][C@H](CC(N)=O)C(=O)[O-]	ZINC000003168748	351312853	/nfs/dbraw/zinc/31/28/53/351312853.db2.gz	BGHWBCYCCADLAT-IUODEOHRSA-N	0	0	290.319	-0.293	40	30		CBEBRN
Cc1cn([C@@H]2C[C@H](O)[C@H](CS)O2)c(=O)[nH]c1=O	ZINC000004706616	351321225	/nfs/dbraw/zinc/32/12/25/351321225.db2.gz	CPEAGKYEYPXTSP-FXQIFTODSA-N	0	0	258.299	-0.577	40	30		CBEBRN
O=C(CC12C3C4C1C1C2C3C41CC(=O)NO)NO	ZINC000005496758	351323900	/nfs/dbraw/zinc/32/39/00/351323900.db2.gz	ZNRDYIDCRYPVEN-UHFFFAOYSA-N	0	0	250.254	-0.485	40	30		CBEBRN
C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CN=Nc1ccccc1	ZINC000013436639	351336456	/nfs/dbraw/zinc/33/64/56/351336456.db2.gz	NMBCHVYGMDCNEN-KHJORXIISA-N	0	0	254.286	-0.452	40	30		CBEBRN
NC(=S)N/N=C\c1cccc(/C=N\NC(N)=S)n1	ZINC000033701292	351383640	/nfs/dbraw/zinc/38/36/40/351383640.db2.gz	OJRZZSNLXKMWAP-FQCPIAEUSA-N	0	0	281.370	-0.584	40	30		CBEBRN
O=C[C@@H](CO)C[C@@H](C=O)n1cnc2c1nc[nH]c2=O	ZINC000017047156	351346401	/nfs/dbraw/zinc/34/64/01/351346401.db2.gz	GBFULIYMRFPTHW-YUMQZZPRSA-N	0	0	264.241	-0.943	40	30		CBEBRN
N=C(NN=Cc1ccc([N+](=O)[O-])o1)c1nonc1N	ZINC000254841164	352384051	/nfs/dbraw/zinc/38/40/51/352384051.db2.gz	RBUAQXLUSLQCNK-UHFFFAOYSA-N	0	0	265.189	-0.108	40	30		CBEBRN
CCOC(=O)C(=O)OC(C#N)(C#N)C(=O)OCC	ZINC000255187927	220242436	/nfs/dbraw/zinc/24/24/36/220242436.db2.gz	HQYVVPFATRGURI-UHFFFAOYSA-N	0	0	254.198	-0.558	40	30		CBEBRN
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1C	ZINC000101319058	284777057	/nfs/dbraw/zinc/77/70/57/284777057.db2.gz	GHCPUGNBYKOJMI-COMXOMGTSA-N	0	0	278.355	-0.640	40	30		CBEBRN
CCN1/C(=N\C(=O)COC)S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000101315018	285150210	/nfs/dbraw/zinc/15/02/10/285150210.db2.gz	WRGDDGQCGNQSKL-XHPTYIOXSA-N	0	0	292.382	-0.250	40	30		CBEBRN
CS(=O)(=O)[C@H](CO)/C(=N/O)c1cccc(N)c1	ZINC000096524646	256732534	/nfs/dbraw/zinc/73/25/34/256732534.db2.gz	JZDYHCJLCQMWJC-UUOLZROSSA-N	0	0	258.299	-0.147	40	30		CBEBRN
C#CCOCNC(=S)NNC(=S)NCOCC#C	ZINC000003158889	169862573	/nfs/dbraw/zinc/86/25/73/169862573.db2.gz	GAJFELYOBKPPEP-UHFFFAOYSA-N	0	0	286.382	-0.956	40	30		CBEBRN
Oc1ccc(/C=N\NC(=S)NN2CCOCC2)nc1	ZINC000005203046	170075833	/nfs/dbraw/zinc/07/58/33/170075833.db2.gz	INPDHJHDGYSNOK-QPEQYQDCSA-N	0	0	281.341	-0.168	40	30		CBEBRN
Cc1ccc(S(=O)(=O)N/N=C\[C@@H](O)CO)cc1	ZINC000005395953	170094621	/nfs/dbraw/zinc/09/46/21/170094621.db2.gz	UBEVJXZZGOGRPF-NJQKBMNKSA-N	0	0	258.299	-0.388	40	30		CBEBRN
Cc1ccc(S(=O)(=O)N/N=C\[C@H](O)CO)cc1	ZINC000005395952	170094655	/nfs/dbraw/zinc/09/46/55/170094655.db2.gz	UBEVJXZZGOGRPF-ISAHRAOESA-N	0	0	258.299	-0.388	40	30		CBEBRN
N#C[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](O)[C@@H]1O	ZINC000005432096	170099029	/nfs/dbraw/zinc/09/90/29/170099029.db2.gz	XICUZQUKIDTBLT-QCNOEVLYSA-N	0	0	263.249	-0.144	40	30		CBEBRN
CCNC(=S)Nc1c(O)n(C)c(=O)n(C)c1=O	ZINC000005459683	170101298	/nfs/dbraw/zinc/10/12/98/170101298.db2.gz	QVLLTSAUCQZTQT-UHFFFAOYSA-N	0	0	258.303	-0.699	40	30		CBEBRN
O=C[C@H](O)[C@H](O)[C@@H]1O[C@H](c2ccccc2)OC[C@H]1O	ZINC000140799774	544464623	/nfs/dbraw/zinc/46/46/23/544464623.db2.gz	XTVRQMKOKFFGDZ-OBPIAQAESA-N	0	0	268.265	-0.618	40	30		CBEBRN
CN1c2ccccc2[C@]2(C1=O)[C@]1(C#N)C(N)=NC(=O)[C@@]12C#N	ZINC000035325271	260151255	/nfs/dbraw/zinc/15/12/55/260151255.db2.gz	JZGSTRWUQIDVJV-ILXRZTDVSA-N	0	0	291.270	-0.168	40	30		CBEBRN
Cn1c2c(c(=O)n(C)c1=O)/C(=N\c1ccccc1N)C(=O)N2	ZINC000017060340	294175134	/nfs/dbraw/zinc/17/51/34/294175134.db2.gz	NRAJSXBVNWRIGG-UHFFFAOYSA-N	0	0	299.290	-0.261	40	30		CBEBRN
CN(/N=C\[C@H](O)[C@H](O)[C@H](O)CO)c1ccccc1	ZINC000005086099	523772386	/nfs/dbraw/zinc/77/23/86/523772386.db2.gz	FBFPTJXZZBNPPZ-XVMBZTHOSA-N	0	0	254.286	-0.816	40	30		CBEBRN
C=CCNC(=O)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](n2cccn2)[C@H]1O	ZINC000952845007	790934854	/nfs/dbraw/zinc/93/48/54/790934854.db2.gz	YFLOJIKIFFZJFM-PZWNZHSQSA-N	0	0	294.311	-0.606	40	30	biogenic,in-vitro	CBEBRN
CN(/N=C/[C@@H](O)[C@H](O)[C@H](O)CO)c1ccccc1	ZINC000005599804	230369633	/nfs/dbraw/zinc/36/96/33/230369633.db2.gz	FBFPTJXZZBNPPZ-UGQSCUOLSA-N	0	0	254.286	-0.816	40	30		CBEBRN
CN(/N=C/[C@H](O)[C@H](O)[C@H](O)CO)c1ccccc1	ZINC000005599803	230369666	/nfs/dbraw/zinc/36/96/66/230369666.db2.gz	FBFPTJXZZBNPPZ-MJRXMGFHSA-N	0	0	254.286	-0.816	40	30		CBEBRN
O=C(NC1=CC(=O)[C@@H]2O[C@@H]2C1=O)c1ccccc1O	ZINC000095933278	185033390	/nfs/dbraw/zinc/03/33/90/185033390.db2.gz	DJSICXICJKSEMB-NWDGAFQWSA-N	0	0	259.217	-0.075	40	30		CBEBRN
C/N=C1\S[C@H](C(=O)ON2C(=O)CCC2=O)CC(=O)N1C	ZINC000100163086	185707271	/nfs/dbraw/zinc/70/72/71/185707271.db2.gz	YCMBAGGLAFVADT-BWLUOLFWSA-N	0	0	299.308	-0.457	40	30		CBEBRN
C[C@](O)(C#Cc1ccccc1)C[NH2+][C@@H](CC(N)=O)C(=O)[O-]	ZINC000003168743	351313106	/nfs/dbraw/zinc/31/31/06/351313106.db2.gz	BGHWBCYCCADLAT-WFASDCNBSA-N	0	0	290.319	-0.293	40	30		CBEBRN
C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CN=Nc1ccccc1	ZINC000004743664	351321080	/nfs/dbraw/zinc/32/10/80/351321080.db2.gz	NMBCHVYGMDCNEN-ONWNXIRFSA-N	0	0	254.286	-0.452	40	30		CBEBRN
CC(=O)O/N=C(/c1nonc1N)N1CCOCC1	ZINC000033297512	351383682	/nfs/dbraw/zinc/38/36/82/351383682.db2.gz	OSYJIRXXCYTTEF-LCYFTJDESA-N	0	0	255.234	-0.791	40	30		CBEBRN
Cc1c(/C=N\NS(=O)(=O)c2ccccc2)no[n+]1[O-]	ZINC000017215623	351346841	/nfs/dbraw/zinc/34/68/41/351346841.db2.gz	RKIBFIWUSZXGCO-XFFZJAGNSA-N	0	0	282.281	-0.071	40	30		CBEBRN
CCO[C@@H](C)C(/C=N\NC(N)=S)=N\NC(N)=S	ZINC000100030881	351780367	/nfs/dbraw/zinc/78/03/67/351780367.db2.gz	ARIFZLJIERKKEL-WXXMGWKPSA-N	0	0	276.391	-0.580	40	30		CBEBRN
OC[C@@H]1O[C@H](Nc2ccccc2/C=N\O)[C@H](O)[C@@H]1O	ZINC000104151446	351789103	/nfs/dbraw/zinc/78/91/03/351789103.db2.gz	MYHIASDRWCYSOA-ZHQDCBJKSA-N	0	0	268.269	-0.654	40	30		CBEBRN
C#CCOCCOCCOCCOCCOCCO	ZINC000096503406	351774877	/nfs/dbraw/zinc/77/48/77/351774877.db2.gz	IDULHQAZDNBPID-UHFFFAOYSA-N	0	0	276.329	-0.305	40	30		CBEBRN
NC(=S)N/N=C1\CCCC\C1=N\NC(N)=S	ZINC000017418478	303353179	/nfs/dbraw/zinc/35/31/79/303353179.db2.gz	KUFDKDMUQRYPCC-JTAXDKCCSA-N	0	0	258.376	-0.061	40	30		CBEBRN
N#Cc1c(N)n(N)c(=O)c(C#N)c1-c1cccnc1	ZINC000013208180	283077296	/nfs/dbraw/zinc/07/72/96/283077296.db2.gz	DEWDCPXDKNIWDF-UHFFFAOYSA-N	0	0	252.237	-0.050	40	30		CBEBRN
CC1C[C@H]2O[C@@H]3[C@H](O)C[C@@](C)([C@@]34CO4)[C@@]2(CO)C(=O)C1=O	ZINC000004098317	372752953	/nfs/dbraw/zinc/75/29/53/372752953.db2.gz	LINOMUASTDIRTM-LZTLOYDTSA-N	0	0	296.319	-0.838	40	30	in-vitro	CBEBRN
CCOC(=O)c1nc2c([n+]([O-])c1N)CCC/C2=N\O	ZINC000103837498	372780249	/nfs/dbraw/zinc/78/02/49/372780249.db2.gz	KFTMRUHNRFINHD-MKMNVTDBSA-N	0	0	266.257	-0.012	40	30		CBEBRN
C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CN=Nc1ccccc1[N+](=O)[O-]	ZINC000033958463	256798147	/nfs/dbraw/zinc/79/81/47/256798147.db2.gz	WBEGFALJHNFNFY-RQHHJLDUSA-N	0	0	299.283	-0.544	40	30		CBEBRN
N#Cc1ccccc1N[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000004773659	170014600	/nfs/dbraw/zinc/01/46/00/170014600.db2.gz	GNPRDJXMTCPPGY-WYUUTHIRSA-N	0	0	250.254	-0.591	40	30		CBEBRN
O=S(=O)(O[C@H]1CS(=O)(=O)C[C@H]1O)c1ccccc1	ZINC000004891258	170036945	/nfs/dbraw/zinc/03/69/45/170036945.db2.gz	XTTGVQCQBGRQSH-ZJUUUORDSA-N	0	0	292.334	-0.450	40	30		CBEBRN
C[C@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SCCNC=[NH2+])C[C@H]12	ZINC000005735389	170135461	/nfs/dbraw/zinc/13/54/61/170135461.db2.gz	ZSKVGTPCRGIANV-LKEWCRSYSA-N	0	0	299.352	-0.386	40	30	in-vitro,metabolite	CBEBRN
COc1cc(CN=Nc2nnc(C)n2N)cc(OC)c1O	ZINC000408973858	420234785	/nfs/dbraw/zinc/23/47/85/420234785.db2.gz	CDRHCPIMODCRAJ-NSIKDUERSA-N	0	0	292.299	0.469	40	30		CBEBRN
Cn1c2ccc(CN=Nc3nncn3N)cc2n(C)c1=O	ZINC000408720504	420234838	/nfs/dbraw/zinc/23/48/38/420234838.db2.gz	RWVHUZPSIMPJIV-MKMNVTDBSA-N	0	0	286.299	-0.372	40	30		CBEBRN
CN1CCN(CC#N)[C@]2(CCN(c3ncccn3)C2)C1=O	ZINC000096076927	290038713	/nfs/dbraw/zinc/03/87/13/290038713.db2.gz	MPDJHURLRZNBDN-AWEZNQCLSA-N	0	0	286.339	-0.277	40	30		CBEBRN
C#CCNC(=O)[C@@H]1CCCN1[C@@H](C(=O)NC)C1CC1	ZINC000096113112	185101632	/nfs/dbraw/zinc/10/16/32/185101632.db2.gz	DSTOGMJMEPWLAU-NWDGAFQWSA-N	0	0	263.341	-0.275	40	30	biogenic,in-vitro	CBEBRN
Cc1c(/C=N/NS(=O)(=O)c2ccccc2)no[n+]1[O-]	ZINC000001630698	351304732	/nfs/dbraw/zinc/30/47/32/351304732.db2.gz	RKIBFIWUSZXGCO-YRNVUSSQSA-N	0	0	282.281	-0.071	40	30		CBEBRN
CCOC(=O)C(CC#N)(NC(C)=O)C(=O)OCC	ZINC000001713426	351305970	/nfs/dbraw/zinc/30/59/70/351305970.db2.gz	LNPLEPMYTXWNFP-UHFFFAOYSA-N	0	0	256.258	-0.099	40	30		CBEBRN
N#CCN(/N=N/c1nonc1N)c1nonc1N	ZINC000016136216	351342799	/nfs/dbraw/zinc/34/27/99/351342799.db2.gz	WSOBSOUCNDLMAQ-XNTDXEJSSA-N	0	0	250.182	-0.354	40	30		CBEBRN
COc1nc([C@@H](O)[C@@H]2OC(C)(C)OC[C@@H]2O)[nH]c1C#N	ZINC000017108085	351346409	/nfs/dbraw/zinc/34/64/09/351346409.db2.gz	CKMNGRYCCSKASJ-XHNCKOQMSA-N	0	0	283.284	-0.164	40	30		CBEBRN
C(O[C@H]1CO[C@@H]2[C@@H]1OC[C@@H]2OC[C@@H]1CO1)[C@@H]1CO1	ZINC000017301376	351346956	/nfs/dbraw/zinc/34/69/56/351346956.db2.gz	JEBWAOITKHXCBF-SDONNHMOSA-N	0	0	258.270	-0.648	40	30		CBEBRN
CCOS(=O)(=O)CC(=O)CS(=O)(=O)OCC	ZINC000103599549	351788015	/nfs/dbraw/zinc/78/80/15/351788015.db2.gz	PZRATJRTGDWZCI-UHFFFAOYSA-N	0	0	274.316	-0.712	40	30		CBEBRN
CS(=O)(=O)OC[C@H]1CC[C@H](COS(C)(=O)=O)O1	ZINC000104375986	351791106	/nfs/dbraw/zinc/79/11/06/351791106.db2.gz	HXRCECGIJLIIQY-HTQZYQBOSA-N	0	0	288.343	-0.514	40	30		CBEBRN
N#CCn1nnc(Cn2nnc(-c3ccccc3)n2)n1	ZINC000409092869	353926926	/nfs/dbraw/zinc/92/69/26/353926926.db2.gz	WKTMNIDGNNIAOY-UHFFFAOYSA-N	0	0	267.256	-0.102	40	30		CBEBRN
COC(=O)CC/C(=N/N[C@@H](NN)SC)C(=O)OC	ZINC000019172904	372757655	/nfs/dbraw/zinc/75/76/55/372757655.db2.gz	NWGZPNBPYCXJOP-DKBJHAQFSA-N	0	0	278.334	-0.832	40	30		CBEBRN
CC(=O)O[C@@H]1CO[C@H](C#N)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000253494665	372900238	/nfs/dbraw/zinc/90/02/38/372900238.db2.gz	YJBGGXBOXBPJPU-KKOKHZNYSA-N	0	0	285.252	-0.296	40	30		CBEBRN
CC(=O)O[C@@H]1CO[C@H](C#N)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000253494666	256689543	/nfs/dbraw/zinc/68/95/43/256689543.db2.gz	YJBGGXBOXBPJPU-WYUUTHIRSA-N	0	0	285.252	-0.296	40	30		CBEBRN
Nc1ncnc2c1ncn2[C@@H]1S[C@@H](CO)[C@@H]2O[C@@H]21	ZINC000004823709	170024166	/nfs/dbraw/zinc/02/41/66/170024166.db2.gz	QGABKQMGVHTWHC-SXVXDFOESA-N	0	0	265.298	-0.218	40	30		CBEBRN
CC(=CC(=O)NN1CCOCC1)NN1CCOCC1	ZINC000005620800	170121039	/nfs/dbraw/zinc/12/10/39/170121039.db2.gz	FYKPZCPHRHDEFJ-ACCUITESSA-N	0	0	270.333	-0.552	40	30		CBEBRN
O=S1(=O)C[C@H](O)[C@@H](N/N=C\c2ccccc2)C1	ZINC000028615175	171566362	/nfs/dbraw/zinc/56/63/62/171566362.db2.gz	BNUNYBFBSUTNCW-MMURARSESA-N	0	0	254.311	-0.232	40	30		CBEBRN
CCN1CCOC[C@H]1C(=O)NCCNc1cnccn1	ZINC000329349139	419636370	/nfs/dbraw/zinc/63/63/70/419636370.db2.gz	CXWAQWDHPYBODC-NSHDSACASA-N	0	0	279.344	0.566	40	30		CBEBRN
C=C(C(=O)OC)[C@@H]1[C@H](O)C[C@]2(C)[C@H](O)CCC(=O)[C@@H]2[C@H]1O	ZINC000252463584	419596592	/nfs/dbraw/zinc/59/65/92/419596592.db2.gz	FLZGWKBABNBFOA-SAAVVOQKSA-N	0	0	298.335	-0.196	40	30	biogenic,in-vitro	CBEBRN
O=C[C@H](O)[C@H](O)[C@@H]1O[C@@H](c2ccccc2)OC[C@@H]1O	ZINC000504169449	544599336	/nfs/dbraw/zinc/59/93/36/544599336.db2.gz	XTVRQMKOKFFGDZ-NWBUJAPZSA-N	0	0	268.265	-0.618	40	30		CBEBRN
COc1cc(CN=Nc2nncn2N)cc(OC)c1O	ZINC000408976899	420235011	/nfs/dbraw/zinc/23/50/11/420235011.db2.gz	UTAWUKUSFQTFLF-ACAGNQJTSA-N	0	0	278.272	0.161	40	30		CBEBRN
Cc1nnc(N=NCc2ccc3c(c2)OCO3)n1N	ZINC000408720515	420236016	/nfs/dbraw/zinc/23/60/16/420236016.db2.gz	SMZZQDKLKNWHLK-WLRTZDKTSA-N	0	0	260.257	0.475	40	30		CBEBRN
CC1(C)O[C@H]2O[C@@H](COS(C)(=O)=O)[C@H](O)[C@@H]2O1	ZINC000005063100	281419509	/nfs/dbraw/zinc/41/95/09/281419509.db2.gz	GHGDNMOEYNEANS-DKXJUACHSA-N	0	0	268.287	-0.800	40	30		CBEBRN
O=[N+]([O-])c1ccc(N=NC[C@@H](O)[C@H](O)[C@H](O)CO)cc1	ZINC000003864915	527358349	/nfs/dbraw/zinc/35/83/49/527358349.db2.gz	VQKPBVUHXKSLDK-WHPWLQEHSA-N	0	0	285.256	-0.933	40	30		CBEBRN