smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc(NC(=O)COc2ccc(Br)cc2/C=N\[O-])cc1C	ZINC000409268604	231188344	/nfs/dbraw/zinc/18/83/44/231188344.db2.gz	WMFMMLMTMCKJMJ-OCKHKDLRSA-N	-1	1	377.238	3.892	40	30		GHEBMM
C=CCNC(=O)c1ccc([N-]S(=O)(=O)c2ccc(Cl)cc2)cc1Cl	ZINC000224017252	570345961	/nfs/dbraw/zinc/34/59/61/570345961.db2.gz	UBWOFLUDLXHHEY-UHFFFAOYSA-N	-1	1	385.272	3.710	40	30		GHEBMM
Cc1[n-]n(-c2ccccc2)c(=O)c1C(C)(C#N)c1c(C)[nH]n(-c2ccccc2)c1=O	ZINC000016607668	570928842	/nfs/dbraw/zinc/92/88/42/570928842.db2.gz	MKNWARFTXNRPCG-PMACEKPBSA-N	-1	1	399.454	3.594	40	30		GHEBMM
Cc1c(C#N)c2nc3ccccc3n2c(=O)c1=CNc1ccc([N+](=O)[O-])cc1[O-]	ZINC000005276867	204123225	/nfs/dbraw/zinc/12/32/25/204123225.db2.gz	NJQXCFYOPNPIRJ-LSHDLFTRSA-N	-1	1	387.355	3.738	40	30		GHEBMM
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc([O-])c(Cl)c1	ZINC000409286151	534650347	/nfs/dbraw/zinc/65/03/47/534650347.db2.gz	VVUUTUUQEGZIBG-UHFFFAOYSA-N	-1	1	392.640	3.709	40	30		GHEBMM
N#CC(=C([O-])c1ccc(C(F)(F)F)cc1)c1nnnn1-c1ccc(Cl)cc1	ZINC000016400663	570924021	/nfs/dbraw/zinc/92/40/21/570924021.db2.gz	YASCGPMERQVYEQ-CQSZACIVSA-N	-1	1	391.740	3.825	40	30		GHEBMM
COc1cc(C=Nn2c(C)n[n-]c2=S)c([N+](=O)[O-])cc1OCc1ccccc1	ZINC000017649485	853638811	/nfs/dbraw/zinc/63/88/11/853638811.db2.gz	XYGFQVKOLDELDU-VXLYETTFSA-N	-1	1	399.432	3.627	40	30		GHEBMM
O=C(c1ccco1)C1=C([O-])C(=O)N(c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000004606967	204056726	/nfs/dbraw/zinc/05/67/26/204056726.db2.gz	STQJJBNIZAJSGG-GOSISDBHSA-N	-1	1	390.351	3.971	40	30		GHEBMM
C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@H]2c1cccc([O-])c1Cl	ZINC000261363101	570281158	/nfs/dbraw/zinc/28/11/58/570281158.db2.gz	GANWZBKNRZWRRJ-QGZVFWFLSA-O	-1	1	399.883	3.746	40	30		GHEBMM
C=CCN1C(=O)/C(=C\c2cc3c(cc2C)N(C)C(C)(C)C[C@H]3C)C(=O)[N-]C1=S	ZINC000208224013	856638609	/nfs/dbraw/zinc/63/86/09/856638609.db2.gz	NOJXCJJHMRZOSS-RQNDZEIBSA-N	-1	1	397.544	3.530	40	30		GHEBMM
N#CCc1ccc(NC(=O)c2cccc(S(=O)(=O)[N-]c3ccccc3)c2)cc1	ZINC000223918816	526483966	/nfs/dbraw/zinc/48/39/66/526483966.db2.gz	OFOBYNCYJXGMSY-UHFFFAOYSA-N	-1	1	391.452	3.806	40	30		GHEBMM
C=CCNc1ccc(C(=O)OC(C)C)cc1S(=O)(=O)[N-]c1ccc(C)cc1	ZINC000223421417	526677518	/nfs/dbraw/zinc/67/75/18/526677518.db2.gz	BDLFDRIPDQPFDX-UHFFFAOYSA-N	-1	1	388.489	3.959	40	30		GHEBMM
C=CCN1C(=O)/C(=C\c2cc3c(cc2C)N(C)C(C)(C)C[C@@H]3C)C(=O)[N-]C1=S	ZINC000208224053	570309691	/nfs/dbraw/zinc/30/96/91/570309691.db2.gz	NOJXCJJHMRZOSS-FMNVXAMXSA-N	-1	1	397.544	3.530	40	30		GHEBMM
C=CCc1cc(CN=Nc2ccc3ccccc3n2)cc(OC)c1OCC(=O)[O-]	ZINC000059249838	570652588	/nfs/dbraw/zinc/65/25/88/570652588.db2.gz	QPRVFRQPLITPCL-YDZHTSKRSA-N	-1	1	391.427	3.881	40	30		GHEBMM
N#Cc1cc([N+](=O)[O-])ccc1Oc1cccc(C=C2SC(=S)[N-]C2=O)c1	ZINC000408890081	231125187	/nfs/dbraw/zinc/12/51/87/231125187.db2.gz	NMVASZCVZZACCC-CHHVJCJISA-N	-1	1	383.410	3.748	40	30		GHEBMM
Cc1cccc(NC(=O)COc2ccc(Br)cc2/C=N\[O-])c1C	ZINC000409252183	231187394	/nfs/dbraw/zinc/18/73/94/231187394.db2.gz	CKKFZOAGMZXTQL-OCKHKDLRSA-N	-1	1	377.238	3.892	40	30		GHEBMM
Cc1cccc([C@H]2c3c(=O)[n-]c(N4CCCCC4)nc3NC3=C2C(=O)CCC3)c1	ZINC000019820028	524899107	/nfs/dbraw/zinc/89/91/07/524899107.db2.gz	XDNRTKIHBXNFPP-GOSISDBHSA-N	-1	1	390.487	3.633	40	30		GHEBMM
Cc1ccc(C=NNc2nnc(SCC(=O)Nc3ccc(Cl)cc3)[n-]2)o1	ZINC000020407293	525964610	/nfs/dbraw/zinc/96/46/10/525964610.db2.gz	QHRXBSVBNMWFMP-QGMBQPNBSA-N	-1	1	390.856	3.536	40	30		GHEBMM
COc1ccc(-c2noc([C@@H](C)NCc3ccc(C#N)cc3)c2C(=O)[O-])cc1	ZINC000096297093	206120768	/nfs/dbraw/zinc/12/07/68/206120768.db2.gz	MTEITAQIVAZPPA-CYBMUJFWSA-N	-1	1	377.400	3.771	40	30	biogenic,in-vitro	GHEBMM
C=CCN1C(=O)/C(=C/c2c(O[C@H](C)CC)ccc3ccccc32)C(=O)[N-]C1=S	ZINC000408903001	526388568	/nfs/dbraw/zinc/38/85/68/526388568.db2.gz	UCIPPCPEUBFRIZ-QFGUUYLXSA-N	-1	1	394.496	3.830	40	30		GHEBMM
C/C=C/C=C/[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@@H]2[C@]1(C)C([O-])=C1C(=O)N[C@@H]([C@@H](C)O)C1=O	ZINC000253390440	560039774	/nfs/dbraw/zinc/03/97/74/560039774.db2.gz	AIFXMSDWXBFQTF-LIUPHGOHSA-N	-1	1	399.531	3.624	40	30	biogenic,in-vitro	GHEBMM
COC(=O)c1ccc(/N=C/c2ccc([O-])c(I)c2)cc1	ZINC000408905541	533963678	/nfs/dbraw/zinc/96/36/78/533963678.db2.gz	YYWKXDBCVQWXHM-RQZCQDPDSA-N	-1	1	381.169	3.534	40	30		GHEBMM
Cc1ccc(C)c(NC(=O)COc2ccc(Br)cc2/C=N\[O-])c1	ZINC000008369967	921697232	/nfs/dbraw/zinc/69/72/32/921697232.db2.gz	VDPBYKBWVDAVQK-OCKHKDLRSA-N	-1	1	377.238	3.892	40	30		GHEBMM
CC1=CC(NN2CCOCC2)=C(C([O-])(C(F)(F)F)C(F)(F)F)C(C)(C)C1	ZINC000005160563	204117040	/nfs/dbraw/zinc/11/70/40/204117040.db2.gz	MTTBFVUQPVUQHG-QNEYSMKTSA-N	-1	1	388.352	3.523	40	30		GHEBMM
CCOC(=O)C(C(C)=O)=C([O-])C=Cc1ccc(OC)c(OCc2ccccc2)c1	ZINC000100206758	521182705	/nfs/dbraw/zinc/18/27/05/521182705.db2.gz	LWMLWOUYFFAIGS-RSNBEDGSSA-N	-1	1	396.439	3.625	40	30		GHEBMM
O=C(c1cccs1)C1=C([O-])C(=O)N(c2nccs2)[C@H]1c1ccc(O)cc1	ZINC000085409826	526833313	/nfs/dbraw/zinc/83/33/13/526833313.db2.gz	QCDKLAZDBFWRGU-AWEZNQCLSA-N	-1	1	384.438	3.693	40	30		GHEBMM
CCOc1cc(/C=N/[O-])cc(Cl)c1OS(=O)(=O)c1ccc(Cl)cc1	ZINC000409076137	528201347	/nfs/dbraw/zinc/20/13/47/528201347.db2.gz	YGYGXWDWCDDYGN-GIJQJNRQSA-N	-1	1	390.244	3.968	40	30		GHEBMM
COc1cc(C=NNc2nc(C)cc(=O)[n-]2)ccc1OCc1cccc(Cl)c1	ZINC000011340513	570576065	/nfs/dbraw/zinc/57/60/65/570576065.db2.gz	IMGPMKVXVAIGOQ-SSDVNMTOSA-N	-1	1	398.850	3.765	40	30		GHEBMM
C=CCNc1ccc(C(=O)OC)cc1S(=O)(=O)[N-]c1ccc(Cl)cc1	ZINC000223414200	526677339	/nfs/dbraw/zinc/67/73/39/526677339.db2.gz	JBCFMHMMSRGGNL-UHFFFAOYSA-N	-1	1	380.853	3.525	40	30		GHEBMM
O=C([O-])COc1ccccc1C=Nn1c(=S)[nH]nc1-c1ccc(Cl)cc1	ZINC000254392413	570736595	/nfs/dbraw/zinc/73/65/95/570736595.db2.gz	KYEWRHUETZADAF-UHFFFAOYSA-N	-1	1	388.836	3.607	40	30		GHEBMM
C=CCN1C(=O)/C(=C\c2ccc3c(c2)C(C)=CC(C)(C)N3CC)C(=O)[N-]C1=S	ZINC000208512937	526389654	/nfs/dbraw/zinc/38/96/54/526389654.db2.gz	IHZZSNOMIVMURK-ATVHPVEESA-N	-1	1	395.528	3.521	40	30		GHEBMM
COC(=O)c1ccc(C)c(/N=C/c2ccc([O-])c(I)c2)c1	ZINC000408961132	534051825	/nfs/dbraw/zinc/05/18/25/534051825.db2.gz	AJJFSGTWXZTANP-GIJQJNRQSA-N	-1	1	395.196	3.842	40	30		GHEBMM
Cc1ccccc1[C@H]1c2c(=O)[n-]c(N3CCCCC3)nc2NC2=C1C(=O)CCC2	ZINC000020673953	525449347	/nfs/dbraw/zinc/44/93/47/525449347.db2.gz	AFEFQCFSCBVSFP-GOSISDBHSA-N	-1	1	390.487	3.633	40	30		GHEBMM
C=CCOc1ccc([N-]S(=O)(=O)c2ccc(SC)c(NC(C)=O)c2)cc1	ZINC000224343010	570395267	/nfs/dbraw/zinc/39/52/67/570395267.db2.gz	NGQYNCLMULHRHT-UHFFFAOYSA-N	-1	1	392.502	3.733	40	30		GHEBMM
CC(=O)Nc1ccc(/N=C/c2ccc([O-])c(I)c2)cc1	ZINC000408965615	526938793	/nfs/dbraw/zinc/93/87/93/526938793.db2.gz	WKFCKELANLRFBE-RQZCQDPDSA-N	-1	1	380.185	3.706	40	30		GHEBMM
C/C=C/C=C/[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@@H]2[C@]1(C)C([O-])=C1C(=O)N[C@H]([C@H](C)O)C1=O	ZINC000253390428	560039764	/nfs/dbraw/zinc/03/97/64/560039764.db2.gz	AIFXMSDWXBFQTF-GOJQKSAOSA-N	-1	1	399.531	3.624	40	30	biogenic,in-vitro	GHEBMM
N#CC1(c2ccc([N-]S(=O)(=O)c3ccc(Br)cc3)cc2)CC1	ZINC000222987225	570435138	/nfs/dbraw/zinc/43/51/38/570435138.db2.gz	VUPAVJLDGBTRJS-UHFFFAOYSA-N	-1	1	377.263	3.805	40	30		GHEBMM
C=CCN1C(=O)/C(=C/c2ccc3c(c2)c2ccccc2n3CC)C(=O)[N-]C1=S	ZINC000226318733	856641568	/nfs/dbraw/zinc/64/15/68/856641568.db2.gz	DVHDDVSWYJCXOG-GHRIWEEISA-N	-1	1	389.480	3.627	40	30		GHEBMM
Brc1cccc(CSc2nnc(NN=Cc3ccco3)[n-]2)c1	ZINC000006330643	518219517	/nfs/dbraw/zinc/21/95/17/518219517.db2.gz	OLQIZYDCOIZHDG-LZYBPNLTSA-N	-1	1	378.255	3.899	40	30		GHEBMM
CSc1cc(Cl)c(C)cc1S(=O)(=O)[N-]C(=O)NNc1ccc(C)cc1	ZINC000001857847	570269892	/nfs/dbraw/zinc/26/98/92/570269892.db2.gz	FIJSMUZTCZXTBY-UHFFFAOYSA-N	-1	1	399.925	3.898	40	30		GHEBMM
CSc1cc(Cl)c(C)cc1S(=O)(=O)N=C([O-])NNc1ccc(C)cc1	ZINC000001857847	570269894	/nfs/dbraw/zinc/26/98/94/570269894.db2.gz	FIJSMUZTCZXTBY-UHFFFAOYSA-N	-1	1	399.925	3.898	40	30		GHEBMM
CCOC(=O)C(C(C)=O)=C([O-])C=Cc1ccc(OC)c(OCc2ccccc2)c1	ZINC000100206753	520998715	/nfs/dbraw/zinc/99/87/15/520998715.db2.gz	LWMLWOUYFFAIGS-YUAYGMJFSA-N	-1	1	396.439	3.625	40	30		GHEBMM
Cc1cc(Br)c([O-])c(/C=N/CCNc2ccc([N+](=O)[O-])cc2)c1	ZINC000006389888	526153747	/nfs/dbraw/zinc/15/37/47/526153747.db2.gz	QTSKWPKQZVBRCD-VCHYOVAHSA-N	-1	1	378.226	3.902	40	30		GHEBMM
Cc1cc(C)n(-c2cc(N=NCc3cc(Cl)cc(Cl)c3[O-])ncn2)n1	ZINC000004713141	570636522	/nfs/dbraw/zinc/63/65/22/570636522.db2.gz	ZQPPUFGSURFJGS-QPSGOUHRSA-N	-1	1	377.235	3.738	40	30		GHEBMM
C/C=C/C=C/[C@H]1C=C[C@H]2C[C@H](C)CC[C@@H]2[C@@]1(C)C([O-])=C1C(=O)N[C@@H]([C@@H](C)O)C1=O	ZINC000100066072	518516612	/nfs/dbraw/zinc/51/66/12/518516612.db2.gz	AIFXMSDWXBFQTF-BSZXFOTRSA-N	-1	1	399.531	3.624	40	30	biogenic,in-vitro	GHEBMM
COc1ccccc1[C@@H]1C(C(=O)c2cccs2)=C([O-])C(=O)N1c1nccs1	ZINC000085409829	524746490	/nfs/dbraw/zinc/74/64/90/524746490.db2.gz	AMSROZUETDWOPI-OAHLLOKOSA-N	-1	1	398.465	3.996	40	30		GHEBMM
Cc1ccc([C@@H]2c3c(=O)[n-]c(N4CCCCC4)nc3NC3=C2C(=O)CCC3)cc1	ZINC000020673910	525867193	/nfs/dbraw/zinc/86/71/93/525867193.db2.gz	WWUAZOXWBVSMAG-SFHVURJKSA-N	-1	1	390.487	3.633	40	30		GHEBMM
C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@H]2c1ccc([O-])c(Cl)c1	ZINC000261364142	570281411	/nfs/dbraw/zinc/28/14/11/570281411.db2.gz	JMVYPZYYSLQASI-QGZVFWFLSA-O	-1	1	399.883	3.746	40	30		GHEBMM
[O-]c1cc(Cl)ccc1/N=C\c1cc(Br)c(N2CCOCC2)o1	ZINC000408813128	231117185	/nfs/dbraw/zinc/11/71/85/231117185.db2.gz	FHBRKYKMNQIEGA-NVMNQCDNSA-N	-1	1	385.645	3.988	40	30		GHEBMM
Cc1cccc([C@@H]2c3c(=O)[n-]c(N4CCCCC4)nc3NC3=C2C(=O)CCC3)c1	ZINC000019820030	524856508	/nfs/dbraw/zinc/85/65/08/524856508.db2.gz	XDNRTKIHBXNFPP-SFHVURJKSA-N	-1	1	390.487	3.633	40	30		GHEBMM
C=CCN1C(=O)/C(=C/c2c(O[C@@H](C)CC)ccc3ccccc32)C(=O)[N-]C1=S	ZINC000408903002	526388788	/nfs/dbraw/zinc/38/87/88/526388788.db2.gz	UCIPPCPEUBFRIZ-RAOBZKRQSA-N	-1	1	394.496	3.830	40	30		GHEBMM
Cc1cc([C@H]2NC[C@H](C(=O)[O-])S2)c(C)n1-c1sc2c(c1C#N)CCCC2	ZINC000408975965	231139974	/nfs/dbraw/zinc/13/99/74/231139974.db2.gz	DEEHRXMBTIMBSV-SJORKVTESA-N	-1	1	387.530	3.694	40	30		GHEBMM
COc1cc(/C=N/c2oc(C)c(C)c2C#N)cc(I)c1[O-]	ZINC000408918290	231131178	/nfs/dbraw/zinc/13/11/78/231131178.db2.gz	INFXKPAVDUWFRZ-CNHKJKLMSA-N	-1	1	396.184	3.838	40	30		GHEBMM
Cc1[n-]n(-c2ccccc2)c(=O)c1C=[NH+][N-]c1ncnc2sc3c(c21)CCC3	ZINC000096305906	527548494	/nfs/dbraw/zinc/54/84/94/527548494.db2.gz	YDHUCNZAWZJECU-AUEPDCJTSA-N	-1	1	390.472	3.826	40	30		GHEBMM
C=CCN1C(=O)/C(=C\c2ccc3c(c2)[C@@H](C)CC(C)(C)N3CC)C(=O)[N-]C1=S	ZINC000223538388	570260761	/nfs/dbraw/zinc/26/07/61/570260761.db2.gz	OLGPBZBKJGUPOY-VMOJBDSFSA-N	-1	1	397.544	3.611	40	30		GHEBMM
Cc1ccc(C=N[N-]c2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)o1	ZINC000408728328	231106666	/nfs/dbraw/zinc/10/66/66/231106666.db2.gz	ZVMBCIMTFXGBNF-HYARGMPZSA-N	-1	1	385.431	3.550	40	30		GHEBMM
C/C=C/C=C/[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@@H]2[C@@]1(C)C([O-])=C1C(=O)N[C@@H]([C@@H](C)O)C1=O	ZINC000100066068	518516523	/nfs/dbraw/zinc/51/65/23/518516523.db2.gz	AIFXMSDWXBFQTF-NNKSYJEZSA-N	-1	1	399.531	3.624	40	30	biogenic,in-vitro	GHEBMM
CC1=CC(NN2CCOCC2)=C(C([O-])(C(F)(F)F)C(F)(F)F)C(C)(C)C1	ZINC000016981536	520849721	/nfs/dbraw/zinc/84/97/21/520849721.db2.gz	MTTBFVUQPVUQHG-LITAXMHPSA-N	-1	1	388.352	3.523	40	30		GHEBMM
Cc1[n-]n(-c2ccccc2)c(=O)c1C(C)(C#N)c1c(C)[nH]n(-c2ccccc2)c1=O	ZINC000100989745	208386005	/nfs/dbraw/zinc/38/60/05/208386005.db2.gz	MKNWARFTXNRPCG-DETIRCLXSA-N	-1	1	399.454	3.594	40	30		GHEBMM
C=CCNC(=O)c1cc([N-]S(=O)(=O)c2ccc(Cl)cc2)ccc1Cl	ZINC000224064509	570352178	/nfs/dbraw/zinc/35/21/78/570352178.db2.gz	PLYGSFQZUXBNLQ-UHFFFAOYSA-N	-1	1	385.272	3.710	40	30		GHEBMM
Cc1ccsc1[C@H]1c2c(=O)[n-]c(N3CCCCC3)nc2NC2=C1C(=O)CCC2	ZINC000022607099	525898035	/nfs/dbraw/zinc/89/80/35/525898035.db2.gz	KKLLPCKJEWVHAU-MRXNPFEDSA-N	-1	1	396.516	3.695	40	30		GHEBMM
Cc1ccc([C@H]2c3c(=O)[n-]c(N4CCCCC4)nc3NC3=C2C(=O)CCC3)cc1	ZINC000020673908	526047183	/nfs/dbraw/zinc/04/71/83/526047183.db2.gz	WWUAZOXWBVSMAG-GOSISDBHSA-N	-1	1	390.487	3.633	40	30		GHEBMM
COC(=O)c1ccc(/N=C/c2ccc([O-])c(I)c2)c(C)c1	ZINC000408904093	533963463	/nfs/dbraw/zinc/96/34/63/533963463.db2.gz	DORXREUUQXJTPT-GIJQJNRQSA-N	-1	1	395.196	3.842	40	30		GHEBMM
CC(=NNc1nnc(SCC(=O)OCc2ccccc2)[n-]1)c1cccs1	ZINC000020159938	570245079	/nfs/dbraw/zinc/24/50/79/570245079.db2.gz	AEMAEPLVAYXGMP-XDHOZWIPSA-N	-1	1	387.490	3.538	40	30		GHEBMM
COc1cc(/C=N/c2ccccc2N2CCOCC2)cc(Br)c1[O-]	ZINC000004738903	570400383	/nfs/dbraw/zinc/40/03/83/570400383.db2.gz	SQVKDOZIFFKZED-UDWIEESQSA-N	-1	1	391.265	3.751	40	30		GHEBMM
[O-]c1cc(O)c(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1Br	ZINC000409038105	534447928	/nfs/dbraw/zinc/44/79/28/534447928.db2.gz	DOCNPWOQLXIROG-OQOIWIOPSA-N	-1	1	399.060	3.574	40	30		GHEBMM
C=CCOc1cccc([N-]S(=O)(=O)c2ccc(SC)c(NC(C)=O)c2)c1	ZINC000225002545	570447751	/nfs/dbraw/zinc/44/77/51/570447751.db2.gz	CLOZWCQODGWZOY-UHFFFAOYSA-N	-1	1	392.502	3.733	40	30		GHEBMM
C=CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccc(C(F)(F)F)cc1)CC(=O)N2	ZINC000004944419	570645637	/nfs/dbraw/zinc/64/56/37/570645637.db2.gz	AAYCNFXERXALDU-NSHDSACASA-N	-1	1	381.379	3.541	40	30		GHEBMM
CCOc1ccccc1-c1nnc([N-]C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)o1	ZINC000019927186	521442410	/nfs/dbraw/zinc/44/24/10/521442410.db2.gz	XDVGJMKBOVMDRH-UHFFFAOYSA-N	-1	1	399.319	3.588	40	30		GHEBMM
O=C(c1cccs1)C1=C([O-])C(=O)N(c2nccs2)[C@H]1c1cccc(O)c1	ZINC000085409726	526833401	/nfs/dbraw/zinc/83/34/01/526833401.db2.gz	ZNNRGVGFHKZONB-AWEZNQCLSA-N	-1	1	384.438	3.693	40	30		GHEBMM
O=C(c1ccco1)C1=C(O)C(=O)N(c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000001440173	206382060	/nfs/dbraw/zinc/38/20/60/206382060.db2.gz	DCWWVBWCVRQCNM-SFHVURJKSA-N	-1	1	390.351	3.971	40	30		GHEBMM
O=C(c1ccco1)C1=C([O-])C(=O)N(c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000001440173	206382064	/nfs/dbraw/zinc/38/20/64/206382064.db2.gz	DCWWVBWCVRQCNM-SFHVURJKSA-N	-1	1	390.351	3.971	40	30		GHEBMM
C/C=C/C=C/[C@H]1C=C[C@@H]2C[C@H](C)CC[C@@H]2[C@@]1(C)C([O-])=C1C(=O)N[C@@H]([C@@H](C)O)C1=O	ZINC000100066069	518515290	/nfs/dbraw/zinc/51/52/90/518515290.db2.gz	AIFXMSDWXBFQTF-KAVWMNFVSA-N	-1	1	399.531	3.624	40	30	biogenic,in-vitro	GHEBMM
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(C)c(C)c3)c2C)C(=O)[N-]C1=S	ZINC000408903748	526388324	/nfs/dbraw/zinc/38/83/24/526388324.db2.gz	YGUSONQBAQFSLV-XDHOZWIPSA-N	-1	1	393.512	3.524	40	30		GHEBMM
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(C)cc3C)c2C)C(=O)[N-]C1=S	ZINC000408901792	526388778	/nfs/dbraw/zinc/38/87/78/526388778.db2.gz	CIDKFFZTLJKDJG-LDADJPATSA-N	-1	1	393.512	3.524	40	30		GHEBMM
C=CCSc1nc2c(c(=O)[n-]1)[C@H](c1c(Cl)cccc1Cl)CC(=O)N2	ZINC000004944269	570645595	/nfs/dbraw/zinc/64/55/95/570645595.db2.gz	CLZJBIXHRYGEPY-QMMMGPOBSA-N	-1	1	382.272	3.829	40	30		GHEBMM
O=S(=O)(Oc1ccc(/C=N/[O-])cc1Br)c1ccc(Cl)cc1	ZINC000409070026	231153875	/nfs/dbraw/zinc/15/38/75/231153875.db2.gz	MQVPJAAEDABODA-LZYBPNLTSA-N	-1	1	390.642	3.678	40	30		GHEBMM
O=C1N([O-])c2cc(Br)cnc2OC1(c1ccccc1)c1ccccc1	ZINC000016477873	221363992	/nfs/dbraw/zinc/36/39/92/221363992.db2.gz	FQYQWKFNYAFBHF-UHFFFAOYSA-N	-1	1	397.228	3.903	40	30		GHEBMM
O=C([O-])c1ccc(C/N=C/c2cc(Br)c(N3CCCC3)o2)cc1	ZINC000059678509	570660914	/nfs/dbraw/zinc/66/09/14/570660914.db2.gz	WZXPFAGUCQVFHJ-YBFXNURJSA-N	-1	1	377.238	3.960	40	30		GHEBMM
Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)[n-]c2SC[C@H]2CO2)cc1	ZINC000005446267	570595365	/nfs/dbraw/zinc/59/53/65/570595365.db2.gz	ATLBKUQMCNLOPD-OAHLLOKOSA-N	-1	1	386.498	3.709	40	30		GHEBMM
O=C1CCCC2=C1[C@H]([C@@H]1CC=CCC1)c1c(=O)[n-]c(N3CCCCC3)nc1N2	ZINC000020673979	526968552	/nfs/dbraw/zinc/96/85/52/526968552.db2.gz	CAPVEHCSKDCDTB-PBHICJAKSA-N	-1	1	380.492	3.633	40	30		GHEBMM
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cc(C)ccc3C)c2C)C(=O)[N-]C1=S	ZINC000408902369	526387685	/nfs/dbraw/zinc/38/76/85/526387685.db2.gz	HYLRCFVOYAWRTH-LDADJPATSA-N	-1	1	393.512	3.524	40	30		GHEBMM
O=C(c1cccs1)C1=C([O-])C(=O)N(c2nccs2)[C@@H]1c1cccc(O)c1	ZINC000085409723	526833620	/nfs/dbraw/zinc/83/36/20/526833620.db2.gz	ZNNRGVGFHKZONB-CQSZACIVSA-N	-1	1	384.438	3.693	40	30		GHEBMM
C=CCN1C(=O)/C(=C\c2ccc3c(c2)[C@H](C)CC(C)(C)N3CC)C(=O)[N-]C1=S	ZINC000208308371	570309767	/nfs/dbraw/zinc/30/97/67/570309767.db2.gz	OLGPBZBKJGUPOY-MTOJCTJASA-N	-1	1	397.544	3.611	40	30		GHEBMM
Cc1nnc(SC(=Cc2ccc(OCc3ccccc3C#N)cc2)C(=O)[O-])[nH]1	ZINC000006588268	570482799	/nfs/dbraw/zinc/48/27/99/570482799.db2.gz	RDGDXUNYFGIRMB-ZDLGFXPLSA-N	-1	1	392.440	3.782	40	30		GHEBMM
Cc1nc(SC(=Cc2ccc(OCc3ccccc3C#N)cc2)C(=O)[O-])n[nH]1	ZINC000006588268	570482801	/nfs/dbraw/zinc/48/28/01/570482801.db2.gz	RDGDXUNYFGIRMB-ZDLGFXPLSA-N	-1	1	392.440	3.782	40	30		GHEBMM
CCn1c2ccccc2[nH]c1=NN=Cc1cc(OC)cc(Br)c1[O-]	ZINC000408692727	231095208	/nfs/dbraw/zinc/09/52/08/231095208.db2.gz	TVQVSAYTGGXWRT-VXLYETTFSA-N	-1	1	389.253	3.979	40	30		GHEBMM
C/C=C/C=C/[C@@H]1C=C[C@H]2C[C@H](C)CC[C@@H]2[C@@]1(C)C([O-])=C1C(=O)N[C@@H]([C@@H](C)O)C1=O	ZINC000100066071	518515916	/nfs/dbraw/zinc/51/59/16/518515916.db2.gz	AIFXMSDWXBFQTF-FBJQWDPQSA-N	-1	1	399.531	3.624	40	30	biogenic,in-vitro	GHEBMM
Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)[n-]c2SC[C@@H]2CO2)cc1	ZINC000006407160	212070046	/nfs/dbraw/zinc/07/00/46/212070046.db2.gz	ATLBKUQMCNLOPD-HNNXBMFYSA-N	-1	1	386.498	3.709	40	30		GHEBMM
COc1ccccc1[C@H]1C(C(=O)c2cccs2)=C([O-])C(=O)N1c1nccs1	ZINC000085409831	524805784	/nfs/dbraw/zinc/80/57/84/524805784.db2.gz	AMSROZUETDWOPI-HNNXBMFYSA-N	-1	1	398.465	3.996	40	30		GHEBMM
C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@@H]2c1ccc([O-])c(Cl)c1	ZINC000261364141	570281271	/nfs/dbraw/zinc/28/12/71/570281271.db2.gz	JMVYPZYYSLQASI-KRWDZBQOSA-O	-1	1	399.883	3.746	40	30		GHEBMM
COc1ccc([C@@H]2C(C(=O)c3cccs3)=C([O-])C(=O)N2c2nccs2)cc1	ZINC000085409875	525224929	/nfs/dbraw/zinc/22/49/29/525224929.db2.gz	DSJULCIZTYQBLD-OAHLLOKOSA-N	-1	1	398.465	3.996	40	30		GHEBMM
COc1cc(C=NNc2nc(C)cc(=O)[n-]2)ccc1OCc1ccc(Cl)cc1	ZINC000015587470	570398282	/nfs/dbraw/zinc/39/82/82/570398282.db2.gz	YMXOCYGODRBTFZ-SSDVNMTOSA-N	-1	1	398.850	3.765	40	30		GHEBMM
Clc1ccc(Cn2cc(CN=Nc3nn[n-]n3)c3ccccc32)c(Cl)c1	ZINC000005395224	570732626	/nfs/dbraw/zinc/73/26/26/570732626.db2.gz	OHEUOIGEXRYWIW-ZBKNUEDVSA-N	-1	1	386.246	3.956	40	30		GHEBMM
Cc1[n-]n(-c2ccccc2)c(=O)c1[C@](C)(C#N)c1c(C)[nH]n(-c2ccccc2)c1=O	ZINC000247996181	870257806	/nfs/dbraw/zinc/25/78/06/870257806.db2.gz	MKNWARFTXNRPCG-JHDGKUDLSA-N	-1	1	399.454	3.594	40	30		GHEBMM
Cc1cc([C@@H]2NC[C@H](C(=O)[O-])S2)c(C)n1-c1sc2c(c1C#N)CCCC2	ZINC000408975961	231139855	/nfs/dbraw/zinc/13/98/55/231139855.db2.gz	DEEHRXMBTIMBSV-IAGOWNOFSA-N	-1	1	387.530	3.694	40	30		GHEBMM
O=C(c1ccco1)C1=C([O-])C(=O)N(c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000001440174	209328264	/nfs/dbraw/zinc/32/82/64/209328264.db2.gz	DCWWVBWCVRQCNM-GOSISDBHSA-N	-1	1	390.351	3.971	40	30		GHEBMM
COc1ccc([C@H]2C(C(=O)c3cccs3)=C([O-])C(=O)N2c2nccs2)cc1	ZINC000085409877	525392937	/nfs/dbraw/zinc/39/29/37/525392937.db2.gz	DSJULCIZTYQBLD-HNNXBMFYSA-N	-1	1	398.465	3.996	40	30		GHEBMM
CCCCCCCCOc1ccc(Cl)cc1/C=C1\C(=O)[N-]C(=O)NC1=O	ZINC000408538968	528132871	/nfs/dbraw/zinc/13/28/71/528132871.db2.gz	SERGVDQYKNLBNT-UHFFFAOYSA-N	-1	1	378.856	3.829	40	30		GHEBMM
CCCCCCCCOc1ccc(Cl)cc1/C=C1/C(=O)[N-]C(=O)NC1=O	ZINC000408538968	528132874	/nfs/dbraw/zinc/13/28/74/528132874.db2.gz	SERGVDQYKNLBNT-UHFFFAOYSA-N	-1	1	378.856	3.829	40	30		GHEBMM
COc1ccccc1[C@H]1C(C(=O)c2ccco2)=C([O-])C(=O)N1c1nccs1	ZINC000085409849	524805284	/nfs/dbraw/zinc/80/52/84/524805284.db2.gz	YKQQLOYQXCHMOU-HNNXBMFYSA-N	-1	1	382.397	3.528	40	30		GHEBMM
COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(Br)c1[O-]	ZINC000408931166	231133043	/nfs/dbraw/zinc/13/30/43/231133043.db2.gz	HXWFSHMQHOOHLR-UDWIEESQSA-N	-1	1	391.265	3.751	40	30		GHEBMM
O=[N+]([O-])c1ccc(Oc2ccc(/C=N/c3ccc([N+](=O)[O-])cc3[O-])cc2O)nc1	ZINC000009262180	527374225	/nfs/dbraw/zinc/37/42/25/527374225.db2.gz	KQOLIBZQOSNHJP-DJKKODMXSA-N	-1	1	396.315	3.852	40	30		GHEBMM
CCOc1cc(C=C2SC(=O)[N-]C2=O)ccc1OCc1ccccc1C#N	ZINC000113834274	528196249	/nfs/dbraw/zinc/19/62/49/528196249.db2.gz	MDCXYVBBUZMPGC-VCHYOVAHSA-N	-1	1	380.425	3.860	40	30		GHEBMM
C/C=C/C=C/[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@@H]2[C@]1(C)C([O-])=C1C(=O)N[C@@H]([C@H](C)O)C1=O	ZINC000253390443	560039738	/nfs/dbraw/zinc/03/97/38/560039738.db2.gz	AIFXMSDWXBFQTF-NDHYSIIQSA-N	-1	1	399.531	3.624	40	30	biogenic,in-vitro	GHEBMM
N#CCc1ccc(NC(=O)c2cccc([N-]S(=O)(=O)c3ccccc3)c2)cc1	ZINC000008126384	570522360	/nfs/dbraw/zinc/52/23/60/570522360.db2.gz	NCPBWPDSPHOUPP-UHFFFAOYSA-N	-1	1	391.452	3.806	40	30		GHEBMM
Cc1cc(=O)[n-]c(NN=Cc2cccc(OCc3c(F)cccc3Cl)c2)n1	ZINC000005009482	526120933	/nfs/dbraw/zinc/12/09/33/526120933.db2.gz	AEADPXMNWNBSEJ-LSHDLFTRSA-N	-1	1	386.814	3.896	40	30		GHEBMM
CCC(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cc(Cl)c([O-])cc1O	ZINC000005482118	570441584	/nfs/dbraw/zinc/44/15/84/570441584.db2.gz	JUAJJAOQMNDFDA-GZTJUZNOSA-N	-1	1	380.744	3.794	40	30		GHEBMM
O=[N+]([O-])c1ccc(Oc2ccc(/C=N/[O-])cc2Br)c([N+](=O)[O-])c1	ZINC000409090731	231157950	/nfs/dbraw/zinc/15/79/50/231157950.db2.gz	OBFDQANFUHVVRX-VIZOYTHASA-N	-1	1	382.126	3.866	40	30		GHEBMM
C=CCOc1cccc([N-]S(=O)(=O)c2ccc(OC)c(Br)c2)c1	ZINC000302766689	526920519	/nfs/dbraw/zinc/92/05/19/526920519.db2.gz	JPQMNQRNJVOACM-UHFFFAOYSA-N	-1	1	398.278	3.823	40	30		GHEBMM
COc1cc(C=NN=c2[nH]c3ccccc3s2)cc(Cl)c1OCC(=O)[O-]	ZINC000409045461	533482367	/nfs/dbraw/zinc/48/23/67/533482367.db2.gz	PQCGHXFXWTUYQJ-UFWORHAWSA-N	-1	1	391.836	3.868	40	30		GHEBMM
O=C1CCCC2=C1[C@@H]([C@@H]1CC=CCC1)c1c(=O)[n-]c(N3CCCCC3)nc1N2	ZINC000020673976	526966594	/nfs/dbraw/zinc/96/65/94/526966594.db2.gz	CAPVEHCSKDCDTB-RHSMWYFYSA-N	-1	1	380.492	3.633	40	30		GHEBMM
O=C(c1ccco1)C1=C([O-])C(=O)N(c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000004606970	570986134	/nfs/dbraw/zinc/98/61/34/570986134.db2.gz	STQJJBNIZAJSGG-SFHVURJKSA-N	-1	1	390.351	3.971	40	30		GHEBMM
Cc1cc(/C=N\[O-])cc(C)c1OS(=O)(=O)c1ccc(Br)cc1	ZINC000256051717	858470510	/nfs/dbraw/zinc/47/05/10/858470510.db2.gz	KHVGIEXWYCOATI-MFOYZWKCSA-N	-1	1	384.251	3.642	40	30		GHEBMM
C=CCn1c(CCCN2C(=O)c3cccc4cccc(c43)C2=O)n[n-]c1=S	ZINC000006856348	209142702	/nfs/dbraw/zinc/14/27/02/209142702.db2.gz	FLAKVLUBOOILOJ-UHFFFAOYSA-N	-1	1	378.457	3.509	40	30		GHEBMM
C=CCN1C(=O)/C(=C/c2ccc(-c3cc(Cl)ccc3C)o2)C(=O)[N-]C1=S	ZINC000408902886	526390043	/nfs/dbraw/zinc/39/00/43/526390043.db2.gz	MYWWBWWXWNGVRJ-XNTDXEJSSA-N	-1	1	386.860	3.721	40	30		GHEBMM
N#Cc1c(=O)[nH]c(-c2ccc(F)cc2)cc1C(=O)[N-]OCCCc1ccccc1	ZINC000008655371	221048947	/nfs/dbraw/zinc/04/89/47/221048947.db2.gz	AZEFTKNREYHUFU-UHFFFAOYSA-N	-1	1	391.402	3.759	40	30		GHEBMM
Cc1[n-]n(-c2ccccc2)c(=O)c1C(C)(C#N)c1c(C)[nH]n(-c2ccccc2)c1=O	ZINC000100989741	570280211	/nfs/dbraw/zinc/28/02/11/570280211.db2.gz	MKNWARFTXNRPCG-WOJBJXKFSA-N	-1	1	399.454	3.594	40	30		GHEBMM
O=C1CCCC2=C1[C@H]([C@H]1CC=CCC1)c1c(=O)[n-]c(N3CCCCC3)nc1N2	ZINC000020673973	526968189	/nfs/dbraw/zinc/96/81/89/526968189.db2.gz	CAPVEHCSKDCDTB-YOEHRIQHSA-N	-1	1	380.492	3.633	40	30		GHEBMM
COc1cc(C=Nn2c(C)n[n-]c2=S)ccc1OCc1ccc([N+](=O)[O-])cc1	ZINC000008227674	570469649	/nfs/dbraw/zinc/46/96/49/570469649.db2.gz	RMRCSKPZLDJLIP-VXLYETTFSA-N	-1	1	399.432	3.627	40	30		GHEBMM
CCOC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(C3(C#N)CC3)cc2)cc1	ZINC000222999697	570436405	/nfs/dbraw/zinc/43/64/05/570436405.db2.gz	WJTHQFCFPJBWMT-UHFFFAOYSA-N	-1	1	385.445	3.611	40	30		GHEBMM
COc1cc(C=Nn2c(C)n[n-]c2=S)ccc1OCc1ccccc1C#N	ZINC000096602240	522001733	/nfs/dbraw/zinc/00/17/33/522001733.db2.gz	JPZMCMXCAVBYJQ-SRZZPIQSSA-N	-1	1	379.445	3.591	40	30		GHEBMM
O=C(c1cccs1)C1=C([O-])C(=O)N(c2nccs2)[C@@H]1c1ccc(O)cc1	ZINC000085409825	526834453	/nfs/dbraw/zinc/83/44/53/526834453.db2.gz	QCDKLAZDBFWRGU-CQSZACIVSA-N	-1	1	384.438	3.693	40	30		GHEBMM
CCOC(=O)c1ccc(/N=C/c2ccc([O-])c(I)c2)cc1	ZINC000408965211	528195977	/nfs/dbraw/zinc/19/59/77/528195977.db2.gz	UPWLDLYHADMPFR-VCHYOVAHSA-N	-1	1	395.196	3.924	40	30		GHEBMM
C/C=C/C=C/[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@@H]2[C@]1(C)C([O-])=C1C(=O)N[C@H]([C@@H](C)O)C1=O	ZINC000253390437	560039748	/nfs/dbraw/zinc/03/97/48/560039748.db2.gz	AIFXMSDWXBFQTF-IANSPKSHSA-N	-1	1	399.531	3.624	40	30	biogenic,in-vitro	GHEBMM
C=CCOc1c(Br)cc(CNn2c(CC)n[n-]c2=S)cc1OC	ZINC000008339013	570768142	/nfs/dbraw/zinc/76/81/42/570768142.db2.gz	PNFMSPWKCWTDEJ-UHFFFAOYSA-N	-1	1	399.314	3.583	40	30		GHEBMM
O=C(Cn1cc(/C=N\c2ccc(Cl)cc2[O-])c2ccccc21)N1CCOCC1	ZINC000408960314	231135953	/nfs/dbraw/zinc/13/59/53/231135953.db2.gz	DSRIPWLLOLYWSO-FMCGGJTJSA-N	-1	1	397.862	3.610	40	30		GHEBMM
[O-]c1ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1Br	ZINC000409030665	231149740	/nfs/dbraw/zinc/14/97/40/231149740.db2.gz	FALXQICYCDXYOD-PVOVUMCXSA-N	-1	1	383.061	3.869	40	30		GHEBMM
Cc1ccsc1[C@@H]1c2c(=O)[n-]c(N3CCCCC3)nc2NC2=C1C(=O)CCC2	ZINC000022607101	525884650	/nfs/dbraw/zinc/88/46/50/525884650.db2.gz	KKLLPCKJEWVHAU-INIZCTEOSA-N	-1	1	396.516	3.695	40	30		GHEBMM
O=C(N=C([O-])Nc1ccc(F)c(Cl)c1)C(F)(F)C(F)(F)C(F)(F)F	ZINC000001567284	570264934	/nfs/dbraw/zinc/26/49/34/570264934.db2.gz	OUHFEYMJVKSRGJ-UHFFFAOYSA-N	-1	1	384.610	3.960	40	30		GHEBMM
O=C([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F)Nc1ccc(F)c(Cl)c1	ZINC000001567284	570264939	/nfs/dbraw/zinc/26/49/39/570264939.db2.gz	OUHFEYMJVKSRGJ-UHFFFAOYSA-N	-1	1	384.610	3.960	40	30		GHEBMM
COc1ccccc1[C@@H]1C(C(=O)c2ccco2)=C([O-])C(=O)N1c1nccs1	ZINC000085409845	524745914	/nfs/dbraw/zinc/74/59/14/524745914.db2.gz	YKQQLOYQXCHMOU-OAHLLOKOSA-N	-1	1	382.397	3.528	40	30		GHEBMM
C=CCSc1nc2c(c(=O)[n-]1)[C@@H](c1c(Cl)cccc1Cl)CC(=O)N2	ZINC000004944268	570645533	/nfs/dbraw/zinc/64/55/33/570645533.db2.gz	CLZJBIXHRYGEPY-MRVPVSSYSA-N	-1	1	382.272	3.829	40	30		GHEBMM
N#CC(=C([O-])c1ccc(C(F)(F)F)cc1)c1nnnn1-c1ccc(Cl)cc1	ZINC000016400666	570924115	/nfs/dbraw/zinc/92/41/15/570924115.db2.gz	YASCGPMERQVYEQ-AWEZNQCLSA-N	-1	1	391.740	3.825	40	30		GHEBMM
C=CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@@H]2c1cccc([O-])c1Cl	ZINC000261363100	842621203	/nfs/dbraw/zinc/62/12/03/842621203.db2.gz	GANWZBKNRZWRRJ-KRWDZBQOSA-O	-1	1	399.883	3.746	40	30		GHEBMM
CC1=CC(NN2CCOCC2)=C(C([O-])(C(F)(F)F)C(F)(F)F)C(C)(C)C1	ZINC000016981534	520850840	/nfs/dbraw/zinc/85/08/40/520850840.db2.gz	MTTBFVUQPVUQHG-MIDUAYCOSA-N	-1	1	388.352	3.523	40	30		GHEBMM
Cc1cc([C@@H]2NC[C@@H](C(=O)[O-])S2)c(C)n1-c1sc2c(c1C#N)CCCC2	ZINC000408975957	231139899	/nfs/dbraw/zinc/13/98/99/231139899.db2.gz	DEEHRXMBTIMBSV-DLBZAZTESA-N	-1	1	387.530	3.694	40	30		GHEBMM
O=C1CCCC2=C1[C@@H]([C@H]1CC=CCC1)c1c(=O)[n-]c(N3CCCCC3)nc1N2	ZINC000020673971	526965747	/nfs/dbraw/zinc/96/57/47/526965747.db2.gz	CAPVEHCSKDCDTB-WMLDXEAASA-N	-1	1	380.492	3.633	40	30		GHEBMM
CCCCCCCCOc1ccc(Cl)cc1C=C1C(=O)[N-]C(=S)NC1=O	ZINC000106010821	570739058	/nfs/dbraw/zinc/73/90/58/570739058.db2.gz	FKHIIBHVJJMUKP-UHFFFAOYSA-N	-1	1	394.924	3.994	40	30		GHEBMM
CC(C)n1c2ccc(S(=O)(=O)[N-]c3ccc(CC#N)cc3)cc2sc1=O	ZINC000225705875	528543668	/nfs/dbraw/zinc/54/36/68/528543668.db2.gz	RLUKPBARYDDXJH-UHFFFAOYSA-N	-1	1	387.486	3.511	40	30		GHEBMM
C=CCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccc(C(F)(F)F)cc1)CC(=O)N2	ZINC000004944418	570645669	/nfs/dbraw/zinc/64/56/69/570645669.db2.gz	AAYCNFXERXALDU-LLVKDONJSA-N	-1	1	381.379	3.541	40	30		GHEBMM
Cc1cc([C@H]2NC[C@@H](C(=O)[O-])S2)c(C)n1-c1sc2c(c1C#N)CCCC2	ZINC000408975963	231139918	/nfs/dbraw/zinc/13/99/18/231139918.db2.gz	DEEHRXMBTIMBSV-IRXDYDNUSA-N	-1	1	387.530	3.694	40	30		GHEBMM
CCOc1ccc(-c2nnc([N-]C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)o2)cc1	ZINC000020496017	520823050	/nfs/dbraw/zinc/82/30/50/520823050.db2.gz	PEDUJPMIYHVOGA-UHFFFAOYSA-N	-1	1	399.319	3.588	40	30		GHEBMM
COc1ccc(S(=O)(=O)[N-]c2ccccc2/C(=N/O)c2ccccc2)cc1	ZINC000005260069	570432660	/nfs/dbraw/zinc/43/26/60/570432660.db2.gz	MBCQHYMODTZHOP-QZQOTICOSA-N	-1	1	382.441	3.723	40	30		GHEBMM
C=CCOc1cccc([N-]S(=O)(=O)c2ccc(OCC)c(OCC)c2)c1	ZINC000007360695	919118784	/nfs/dbraw/zinc/11/87/84/919118784.db2.gz	FEWJBJKUPKGDCP-UHFFFAOYSA-N	-1	1	377.462	3.850	40	30		GHEBMM
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccccc3Cl)c2C)C(=O)[N-]C1=S	ZINC000408903707	526388619	/nfs/dbraw/zinc/38/86/19/526388619.db2.gz	WXCBADMXTHQDOO-RVDMUPIBSA-N	-1	1	399.903	3.560	40	30		GHEBMM
CC1=CC(NN2CCOCC2)=C(C([O-])(C(F)(F)F)C(F)(F)F)C(C)(C)C1	ZINC000005160564	570430775	/nfs/dbraw/zinc/43/07/75/570430775.db2.gz	MTTBFVUQPVUQHG-RMJYUUNHSA-N	-1	1	388.352	3.523	40	30		GHEBMM
Cc1ccccc1[C@@H]1c2c(=O)[n-]c(N3CCCCC3)nc2NC2=C1C(=O)CCC2	ZINC000020673956	525396212	/nfs/dbraw/zinc/39/62/12/525396212.db2.gz	AFEFQCFSCBVSFP-SFHVURJKSA-N	-1	1	390.487	3.633	40	30		GHEBMM
C=CCN1C(=O)/C(=C\c2ccc(Sc3ccc(C)cc3)cc2)C(=O)[N-]C1=S	ZINC000409228617	526389738	/nfs/dbraw/zinc/38/97/38/526389738.db2.gz	BONUUGWBKSWTEJ-AQTBWJFISA-N	-1	1	394.521	3.959	40	30		GHEBMM
COC(=O)c1cccc(/N=C/c2ccc([O-])c(I)c2)c1C	ZINC000408962885	534252832	/nfs/dbraw/zinc/25/28/32/534252832.db2.gz	KXVQHHZTTYQAHV-GIJQJNRQSA-N	-1	1	395.196	3.842	40	30		GHEBMM
COc1ccc(O)c(C=NNc2nnc(SCc3ccccc3Cl)[n-]2)c1	ZINC000006127201	524724997	/nfs/dbraw/zinc/72/49/97/524724997.db2.gz	YSLMOWPMWRTYMU-DJKKODMXSA-N	-1	1	389.868	3.911	40	30		GHEBMM
N#Cc1cc([N+](=O)[O-])ccc1Oc1ccc(C=C2SC(=S)[N-]C2=O)cc1	ZINC000408896385	231125541	/nfs/dbraw/zinc/12/55/41/231125541.db2.gz	NFJLLJACFSNSJM-CHHVJCJISA-N	-1	1	383.410	3.748	40	30		GHEBMM
C=CCOc1c(Br)cc(C=C2SC(=S)[N-]C2=O)cc1OC	ZINC000011286588	221113294	/nfs/dbraw/zinc/11/32/94/221113294.db2.gz	LTIXYAYXDNFVJZ-XFFZJAGNSA-N	-1	1	386.292	3.511	40	30		GHEBMM