smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc(C)ccc1Oc1ccc([N+](=O)[O-])cc1S(=O)([O-])=NC(=O)NC(C)(C)C	ZINC000028710515	563062593	/nfs/dbraw/zinc/06/25/93/563062593.db2.gz	NIWAIQPZDQLJNJ-UHFFFAOYSA-N	-1	0	437.474	3.695	1	30		IHEFRM
CCCCCCCCCCCCn1c2nc(=O)[n-]c(=O)c-2cc2c1C(=O)C(OC)=CC2=O	ZINC000038152176	563096691	/nfs/dbraw/zinc/09/66/91/563096691.db2.gz	NRIQFZSJCHEAQX-UHFFFAOYSA-N	-1	0	441.528	3.867	1	30		IHEFRM
O=C([O-])c1cn(C2CC2)c2cc(N3CCC4=C(C3)/C(=N/O)CCS4)c(F)cc2c1=O	ZINC000049051120	563136846	/nfs/dbraw/zinc/13/68/46/563136846.db2.gz	YKWBUMRDZIZECT-XQNSMLJCSA-N	-1	0	429.473	3.605	1	30		IHEFRM
COc1cccc(C(=O)/C=C/c2ccc(/C=C3/SC(=S)N(CC(=O)[O-])C3=O)cc2)c1	ZINC000066259549	563160554	/nfs/dbraw/zinc/16/05/54/563160554.db2.gz	RDDWGRMQOXLGJZ-FWTLAULQSA-N	-1	0	439.514	3.877	1	30		IHEFRM
CNC(=O)/C(CCCCCCC(=O)Nc1cccc(-c2ccc(C(=O)[O-])cc2)c1)=N\O	ZINC000071318403	563162047	/nfs/dbraw/zinc/16/20/47/563162047.db2.gz	NCNDVUSSKZXMFT-QOMWVZHYSA-N	-1	0	425.485	3.907	1	30		IHEFRM
N#Cc1cc(S(=O)(=O)[N-]c2nccs2)ccc1Oc1ccc(N2CCCC2=O)cc1	ZINC000095582204	563187774	/nfs/dbraw/zinc/18/77/74/563187774.db2.gz	ZCNHFVHTRLYFFW-UHFFFAOYSA-N	-1	0	440.506	3.735	1	30		IHEFRM
CSCC[C@H](NC(=O)c1ccc(C#Cc2cncnc2)cc1-c1ccccc1C)C(=O)[O-]	ZINC000027846084	563047270	/nfs/dbraw/zinc/04/72/70/563047270.db2.gz	DNXASXAHGPXOAK-QHCPKHFHSA-N	-1	0	445.544	3.788	1	30		IHEFRM
O=C(c1ccc(CS)cc1[N-]S(=O)(=O)c1cccc2nsnc21)N1CCCCC1	ZINC000040766942	563106666	/nfs/dbraw/zinc/10/66/66/563106666.db2.gz	WMPJNMKPWHRKLQ-UHFFFAOYSA-N	-1	0	448.595	3.548	1	30		IHEFRM
N#Cc1cc(S(=O)(=O)[N-]c2ccc(F)cn2)ccc1Oc1ccc(-n2ccnc2)cc1	ZINC000095584288	563188520	/nfs/dbraw/zinc/18/85/20/563188520.db2.gz	ATQAZOFRJFAFNQ-UHFFFAOYSA-N	-1	0	435.440	3.871	1	30		IHEFRM
CCOC(=O)c1c2c(sc1NC([O-])=NS(=O)(=O)c1ccc(F)cc1)CCCC2	ZINC000028564937	563057960	/nfs/dbraw/zinc/05/79/60/563057960.db2.gz	WMSLBPHYISUUHI-UHFFFAOYSA-N	-1	0	426.491	3.658	1	30		IHEFRM
COc1cc([C@@H]2Oc3cc(/C=C/C(=O)c4ccccc4[O-])ccc3O[C@@H]2CO)ccc1O	ZINC000071316153	563161916	/nfs/dbraw/zinc/16/19/16/563161916.db2.gz	DCAIWSVFJZUHIA-PLPUTBGLSA-N	-1	0	434.444	3.876	1	30		IHEFRM
O=C1c2ccccc2C(=O)C(Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)=C1Cl	ZINC000001768412	562924606	/nfs/dbraw/zinc/92/46/06/562924606.db2.gz	WGHYFHLNXCHPER-UHFFFAOYSA-N	-1	0	445.909	3.885	1	30		IHEFRM
O=C1[N-]C(=O)[C@](CC#Cc2ccc(C(F)(F)F)cc2)(S(=O)(=O)c2ccccc2)S1	ZINC000026024179	563028763	/nfs/dbraw/zinc/02/87/63/563028763.db2.gz	KUSRENFTMMHVFQ-SFHVURJKSA-N	-1	0	439.436	3.600	1	30		IHEFRM
COC(=O)CN(C)Cc1c([O-])c(C(=O)/C=C/c2ccccc2Cl)c(OC)cc1OC	ZINC000028896990	563068831	/nfs/dbraw/zinc/06/88/31/563068831.db2.gz	GAFLECQUABHXPO-MDZDMXLPSA-N	-1	0	433.888	3.564	1	30		IHEFRM
COc1ccc(C(=O)/C=C/N2CCC(O)(c3ccc(Br)cc3)CC2)c([O-])c1	ZINC000045387259	563133915	/nfs/dbraw/zinc/13/39/15/563133915.db2.gz	LPXUJNRUSIGTMX-DHZHZOJOSA-N	-1	0	432.314	3.843	1	30		IHEFRM
N#Cc1cc(S(=O)(=O)[N-]c2ncns2)ccc1Oc1ccc(F)cc1-c1cc[nH]n1	ZINC000095585530	563188937	/nfs/dbraw/zinc/18/89/37/563188937.db2.gz	YEPXNNRWFYOMMQ-UHFFFAOYSA-N	-1	0	442.457	3.532	1	30		IHEFRM
CCN1C(=O)/C(=C/c2ccccc2OCC(=O)OC)S/C1=N\c1cccc(C(=O)[O-])c1	ZINC000096911431	563197839	/nfs/dbraw/zinc/19/78/39/563197839.db2.gz	WHQHTBZYAZZZMH-YPTZCYRCSA-N	-1	0	440.477	3.561	1	30		IHEFRM
C=C1[C@H]2C[C@@]3(CC[C@H]4[C@@](C)(CC[C@H](O)[C@@]4(C)C(=O)[O-])[C@]3(O)CC2)[C@H]1OC(=O)/C(C)=C/C	ZINC000523042444	291364162	/nfs/dbraw/zinc/36/41/62/291364162.db2.gz	UUKAJRALGNNLOQ-HVPKAFGISA-N	-1	0	432.557	3.614	1	30	biogenic	IHEFRM
O=C([O-])c1cn(-c2ccc(F)cc2F)c2cc(N3CCC(=NO)CC3)c(F)cc2c1=O	ZINC000000598157	132227553	/nfs/dbraw/zinc/22/75/53/132227553.db2.gz	ZJFBXHFDBSQLCL-UHFFFAOYSA-N	-1	0	431.370	3.537	1	30		IHEFRM
CCCCCC#CCOc1ccc(C(=O)Nc2cccc3c2O[C@H](c2nnn[n-]2)CO3)cc1	ZINC000028003214	563049265	/nfs/dbraw/zinc/04/92/65/563049265.db2.gz	JQQVCFPPEBPPIO-NRFANRHFSA-N	-1	0	447.495	3.927	1	30		IHEFRM
CCOC(=O)c1c2c(sc1NC(=O)[N-]S(=O)(=O)c1cccc(OC)c1)CCCC2	ZINC000028564967	563057949	/nfs/dbraw/zinc/05/79/49/563057949.db2.gz	CZEYKCOLCLGTSL-UHFFFAOYSA-N	-1	0	438.527	3.527	1	30		IHEFRM
COc1cc(/C=C2\S/C(=N\c3ccccc3)N(CCCC(=O)[O-])C2=O)cc(OC)c1O	ZINC000040894896	563110299	/nfs/dbraw/zinc/11/02/99/563110299.db2.gz	XBUQZMILHQNPMH-KKFCEXPNSA-N	-1	0	442.493	3.878	1	30		IHEFRM
CCC[C@]1([C@H](NC(=O)OCC(C)C)C(=O)[O-])OCCc2c1[nH]c1c2c(C#N)ccc1C	ZINC000049088317	563138088	/nfs/dbraw/zinc/13/80/88/563138088.db2.gz	WNCWVRSEJNSGSE-OFNKIYASSA-N	-1	0	427.501	3.752	1	30		IHEFRM
COc1cc(/C=C2\S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)cc(OC)c1OC	ZINC000012318337	562981171	/nfs/dbraw/zinc/98/11/71/562981171.db2.gz	UGFOHJQHNUTABP-DZHOKGPDSA-N	-1	0	428.466	3.644	1	30		IHEFRM
COc1cc(C#N)ccc1OCCCc1c([O-])nc(Nc2ccc3c(c2)CCC3)[nH]c1=O	ZINC000028570697	563059144	/nfs/dbraw/zinc/05/91/44/563059144.db2.gz	FDGPENQQJQGRGW-UHFFFAOYSA-N	-1	0	432.480	3.600	1	30		IHEFRM
COc1cc([C@@H]2Oc3cc(/C=C/C(=O)c4ccccc4[O-])ccc3O[C@H]2CO)ccc1O	ZINC000071316151	563161910	/nfs/dbraw/zinc/16/19/10/563161910.db2.gz	DCAIWSVFJZUHIA-QCRXNWCPSA-N	-1	0	434.444	3.876	1	30		IHEFRM
C/C(=C\CC[C@@](C)(O)[C@H](C)O)C(=O)OCC(C)(C)CC1=C([O-])c2ccccc2C(=O)C1=O	ZINC000014454982	291364062	/nfs/dbraw/zinc/36/40/62/291364062.db2.gz	FLJQRHBQUIFRIX-NHBAIXJCSA-N	-1	0	444.524	3.696	1	30	biogenic,in-vitro	IHEFRM
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(C#N)cc2)NC(=O)N1CCCC(=O)[O-]	ZINC000008680140	562961407	/nfs/dbraw/zinc/96/14/07/562961407.db2.gz	AJIGSEOKYICOJL-JOCHJYFZSA-N	-1	0	433.464	3.507	3	30		IHEFRM
COc1ccc2c(c1)[C@H]([C@H](CS)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)[O-])CC2	ZINC000013444226	562986728	/nfs/dbraw/zinc/98/67/28/562986728.db2.gz	XCGWASPNHHUYHV-CBQOVEMMSA-N	-1	0	438.549	3.564	1	30		IHEFRM
O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C#Cc2ccccc2)cc1	ZINC000013778415	563006034	/nfs/dbraw/zinc/00/60/34/563006034.db2.gz	OKLASKXZKFHVBH-XMMPIXPASA-N	-1	0	444.512	3.542	1	30		IHEFRM
N#Cc1c(=O)[n-]sc1Nc1cccc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)c1	ZINC000028707474	563062115	/nfs/dbraw/zinc/06/21/15/563062115.db2.gz	MOXMHIMOVQOLDU-UHFFFAOYSA-N	-1	0	430.555	3.711	1	30		IHEFRM
CCCCCCCCCC[P@@](=O)([O-])O[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000043781380	563121249	/nfs/dbraw/zinc/12/12/49/563121249.db2.gz	CNVAKYLHAVTJFM-OALUTQOASA-N	-1	0	448.541	3.902	1	30		IHEFRM
O=[N+]([O-])c1cccc(C=Nn2c(CCNc3nc4ccccc4s3)n[n-]c2=S)c1	ZINC000053276434	563141595	/nfs/dbraw/zinc/14/15/95/563141595.db2.gz	IYZFRTLPWGJQTH-RGVLZGJSSA-N	-1	0	425.499	3.995	1	30		IHEFRM
[O-]C(c1cnc(N2CCN(c3cccc(F)c3)CC2)s1)(C(F)(F)F)C(F)(F)F	ZINC000064527971	563154658	/nfs/dbraw/zinc/15/46/58/563154658.db2.gz	OZZNNMJOLOZBCJ-UHFFFAOYSA-N	-1	0	429.361	3.921	1	30		IHEFRM
O=C(C=Cc1ccc(O)cc1)COc1c(=O)c2c(O)cc([O-])cc2oc1-c1ccc(O)cc1	ZINC000072119913	563163803	/nfs/dbraw/zinc/16/38/03/563163803.db2.gz	SDBJPXAJQXXKEA-FPYGCLRLSA-N	-1	0	446.411	3.944	1	30		IHEFRM
COc1cccc2c1CC[C@@H]2[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000013444194	562986736	/nfs/dbraw/zinc/98/67/36/562986736.db2.gz	JOJZGTGQZIECLV-DSKINZAPSA-N	-1	0	438.549	3.564	1	30		IHEFRM
CC(C)(C)N=C(NC#N)Nc1cccc(/C(=N\OCCCCC(=O)[O-])c2cccnc2)c1	ZINC000013796637	563007407	/nfs/dbraw/zinc/00/74/07/563007407.db2.gz	AKUSUAZJHUIURR-XHLNEMQHSA-N	-1	0	436.516	3.743	1	30		IHEFRM
COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](CC#Cc3ccccc3)C(=O)[O-])s2)cc1	ZINC000013862436	563012989	/nfs/dbraw/zinc/01/29/89/563012989.db2.gz	HSFOMBDSDMOJCP-IBGZPJMESA-N	-1	0	441.530	3.597	1	30		IHEFRM
COc1cc(OC)c(C(=O)/C=C/c2ccccc2Cl)c([O-])c1CN(C)CCOC(C)=O	ZINC000028896985	563068846	/nfs/dbraw/zinc/06/88/46/563068846.db2.gz	XIXUOQCMABNEKJ-MDZDMXLPSA-N	-1	0	447.915	3.954	1	30		IHEFRM
N#Cc1cc(S(=O)(=O)[N-]c2ncns2)ccc1Oc1ccc(F)cc1-c1cocn1	ZINC000095584181	563188538	/nfs/dbraw/zinc/18/85/38/563188538.db2.gz	MAIKVVTUKQXHNY-UHFFFAOYSA-N	-1	0	443.441	3.797	1	30		IHEFRM
O=C1[N-]C(=O)[C@@](CC#Cc2ccc(C(F)(F)F)cc2)(S(=O)(=O)c2ccccc2)S1	ZINC000026024185	563028783	/nfs/dbraw/zinc/02/87/83/563028783.db2.gz	KUSRENFTMMHVFQ-GOSISDBHSA-N	-1	0	439.436	3.600	1	30		IHEFRM
CCCCCC#CCOc1ccc(C(=O)Nc2cccc3c2O[C@@H](c2nnn[n-]2)CO3)cc1	ZINC000028003219	563049276	/nfs/dbraw/zinc/04/92/76/563049276.db2.gz	JQQVCFPPEBPPIO-OAQYLSRUSA-N	-1	0	447.495	3.927	1	30		IHEFRM
N#Cc1cccc(S(=O)(=O)[N-]c2cc(Br)ccc2C(=O)N2CCCCC2)c1	ZINC000028969359	563071188	/nfs/dbraw/zinc/07/11/88/563071188.db2.gz	PNOHDFPZQQOFLD-UHFFFAOYSA-N	-1	0	448.342	3.748	1	30		IHEFRM
COc1cc(OC)c(C(=O)/C=C/c2cccc(Cl)c2)c([O-])c1CN1CCN(C)CC1	ZINC000045350358	563132145	/nfs/dbraw/zinc/13/21/45/563132145.db2.gz	QCWVSYNWEIEHPH-BQYQJAHWSA-N	-1	0	430.932	3.706	1	30		IHEFRM
C[C@H]1CSC2=C(CN(c3cc4c(cc3F)c(=O)c(C(=O)[O-])cn4C3CC3)CC2)C1=O	ZINC000049051128	563136851	/nfs/dbraw/zinc/13/68/51/563136851.db2.gz	IPQZTUUOPATJGW-NSHDSACASA-N	-1	0	428.485	3.590	1	30		IHEFRM
CC#CC[C@H](C)[C@H](O)/C=C/[C@H]1[C@H](O)C[C@]2(C#CCCCO)C/C(=C/CCCC(=O)[O-])C[C@H]12	ZINC000027440622	563042453	/nfs/dbraw/zinc/04/24/53/563042453.db2.gz	DDJUPWQVZDKUSB-CSDDOOCNSA-N	-1	0	442.596	3.687	1	30		IHEFRM
CCC[C@]1([C@H](NC(=O)OC(C)(C)C)C(=O)[O-])OCCc2c1[nH]c1c2c(C#N)ccc1C	ZINC000049784573	563139681	/nfs/dbraw/zinc/13/96/81/563139681.db2.gz	AQIMHCSOULIVPN-XXBNENTESA-N	-1	0	427.501	3.894	1	30		IHEFRM
COc1ccc2c(c1)c(CC(=O)[N-]S(C)(=O)=O)c(C)n2C(=O)c1ccc(Cl)cc1	ZINC000095556495	563181508	/nfs/dbraw/zinc/18/15/08/563181508.db2.gz	RLVJORVSARULMZ-UHFFFAOYSA-N	-1	0	434.901	3.759	1	30		IHEFRM
Cn1cc(S(=O)([O-])=NC(=O)Nc2ccc(Cl)cc2)c(=O)c2ccc(Cl)cc21	ZINC000001643610	562923586	/nfs/dbraw/zinc/92/35/86/562923586.db2.gz	FBELQBFFMCNOFE-UHFFFAOYSA-N	-1	0	426.281	3.560	1	30		IHEFRM
CC(C)(C)N=C(NC#N)Nc1cccc(/C(=N/OCCCCC(=O)[O-])c2cccnc2)c1	ZINC000013796639	563007402	/nfs/dbraw/zinc/00/74/02/563007402.db2.gz	AKUSUAZJHUIURR-ANYBSYGZSA-N	-1	0	436.516	3.743	1	30		IHEFRM
CC#CC[C@@H](C)[C@H](O)/C=C/[C@H]1[C@H](O)C[C@]2(C#CCCCO)C/C(=C\CCCC(=O)[O-])C[C@H]12	ZINC000027517517	563042514	/nfs/dbraw/zinc/04/25/14/563042514.db2.gz	DDJUPWQVZDKUSB-VQMKEPILSA-N	-1	0	442.596	3.687	1	30		IHEFRM
C=C1[C@H]2C[C@@]3(CC[C@H]4[C@@](C)(CC[C@H](O)[C@@]4(C)C(=O)[O-])[C@]3(O)CC2)[C@H]1OC(=O)/C(C)=C\C	ZINC000523042445	291364138	/nfs/dbraw/zinc/36/41/38/291364138.db2.gz	UUKAJRALGNNLOQ-RFKFAZRWSA-N	-1	0	432.557	3.614	1	30	biogenic	IHEFRM
CCCC(=O)c1c(O)c(C)c(O)c(CC2=C([O-])C(C(C)=O)=C(O)C(C)(C)C2=O)c1OC	ZINC000103559021	291366641	/nfs/dbraw/zinc/36/66/41/291366641.db2.gz	ZIECRHOWJLHYDJ-UHFFFAOYSA-N	-1	0	432.469	3.762	1	30	biogenic,in-vitro	IHEFRM
COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](CC#Cc3ccccc3)C(=O)[O-])cc2)cc1	ZINC000013862406	563012991	/nfs/dbraw/zinc/01/29/91/563012991.db2.gz	UXURFMZZZWZYFW-QHCPKHFHSA-N	-1	0	435.501	3.536	1	30		IHEFRM
CCOc1cccc(-c2ccc(S(=O)(=O)N[C@H](CC#Cc3ccccc3)C(=O)[O-])cc2)c1	ZINC000013862423	563013012	/nfs/dbraw/zinc/01/30/12/563013012.db2.gz	SCKGCOPJBBAWME-XMMPIXPASA-N	-1	0	449.528	3.926	1	30		IHEFRM
COc1ccc(-c2ccc(S(=O)(=O)N[C@H](CC#Cc3ccccc3)C(=O)[O-])cc2)cc1	ZINC000013862407	563013015	/nfs/dbraw/zinc/01/30/15/563013015.db2.gz	UXURFMZZZWZYFW-HSZRJFAPSA-N	-1	0	435.501	3.536	1	30		IHEFRM
Cc1ccc(C#Cc2ccc(S(=O)(=O)N[C@@H](CC#Cc3ccccc3)C(=O)[O-])cc2)cc1	ZINC000013862426	563013035	/nfs/dbraw/zinc/01/30/35/563013035.db2.gz	MOVLHCHTKCWLQE-VWLOTQADSA-N	-1	0	443.524	3.568	1	30		IHEFRM
COc1ccc(-c2ccc(S(=O)(=O)N[C@H](CC#CCc3ccccc3)C(=O)[O-])cc2)cc1	ZINC000013862445	563013036	/nfs/dbraw/zinc/01/30/36/563013036.db2.gz	PMHIYNQSFXKIMZ-XMMPIXPASA-N	-1	0	449.528	3.730	1	30		IHEFRM
NC(=S)N/N=C(/c1cccc(Br)c1)c1cccc(Br)c1[O-]	ZINC000064512551	563154059	/nfs/dbraw/zinc/15/40/59/563154059.db2.gz	LLROGRLFDHYAOS-PDGQHHTCSA-N	-1	0	429.137	3.503	1	30		IHEFRM
N#Cc1cc(S(=O)(=O)[N-]c2ccc(F)cn2)ccc1Oc1ccccc1-c1nnco1	ZINC000095582314	563187867	/nfs/dbraw/zinc/18/78/67/563187867.db2.gz	HAEBVZWIEOGGNN-UHFFFAOYSA-N	-1	0	437.412	3.735	1	30		IHEFRM
COc1ccc2c(c1)CC[C@@H]2[C@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000013444213	562986698	/nfs/dbraw/zinc/98/66/98/562986698.db2.gz	YJSMEONIEBYZRH-ONTIZHBOSA-N	-1	0	438.549	3.564	1	30		IHEFRM
N#C[C@H](COCc1cccc(C(=O)[O-])c1)NC(=O)[C@H](Cc1ccccc1)Nc1ccccc1	ZINC000013587587	562995720	/nfs/dbraw/zinc/99/57/20/562995720.db2.gz	MCJNEOXSKWPBMT-RPWUZVMVSA-N	-1	0	443.503	3.633	1	30		IHEFRM
Cc1oc(-c2ccc(C#N)cc2)nc1CCOc1ccc(C[C@@]2(C(=O)[O-])CCCO2)cn1	ZINC000034717821	563087079	/nfs/dbraw/zinc/08/70/79/563087079.db2.gz	YWXSUMRZNARHPW-XMMPIXPASA-N	-1	0	433.464	3.715	1	30		IHEFRM
CC#CC[C@@H](C)[C@H](O)/C=C/[C@H]1[C@H](O)C[C@]2(C#CCCCO)C/C(=C/CCCC(=O)[O-])C[C@H]12	ZINC000027440616	563042434	/nfs/dbraw/zinc/04/24/34/563042434.db2.gz	DDJUPWQVZDKUSB-YYFGBYQCSA-N	-1	0	442.596	3.687	1	30		IHEFRM
CON=C1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2F)CC1	ZINC000029203376	563076352	/nfs/dbraw/zinc/07/63/52/563076352.db2.gz	IPHPAMMGXDZTLF-UHFFFAOYSA-N	-1	0	445.397	3.709	1	30		IHEFRM
COc1cc([C@H]2Oc3cc(/C=C/C(=O)c4ccccc4[O-])ccc3O[C@@H]2CO)ccc1O	ZINC000071316152	563161851	/nfs/dbraw/zinc/16/18/51/563161851.db2.gz	DCAIWSVFJZUHIA-ILQVVISJSA-N	-1	0	434.444	3.876	1	30		IHEFRM
N#Cc1cc(S(=O)(=O)[N-]c2nccs2)ccc1Oc1ccccc1-c1c[nH]nc1N	ZINC000095583124	563188184	/nfs/dbraw/zinc/18/81/84/563188184.db2.gz	OGTUPXMVLAWQMU-UHFFFAOYSA-N	-1	0	438.494	3.580	1	30		IHEFRM
Cc1oc(-c2ccc(C#N)cc2)nc1CCOc1ccc(C[C@]2(C(=O)[O-])CCCO2)cn1	ZINC000034717820	563086999	/nfs/dbraw/zinc/08/69/99/563086999.db2.gz	YWXSUMRZNARHPW-DEOSSOPVSA-N	-1	0	433.464	3.715	1	30		IHEFRM
COc1cc(F)c(/C=C/C(=O)c2cc(Br)cc(C(=O)[O-])c2O)cc1OC	ZINC000066097188	563157914	/nfs/dbraw/zinc/15/79/14/563157914.db2.gz	IUSBHAZOFHDERN-ONEGZZNKSA-N	-1	0	425.206	3.905	1	30		IHEFRM
C/C(=C\CC[C@@](C)(O)[C@@H](C)O)C(=O)OCC(C)(C)CC1=C([O-])c2ccccc2C(=O)C1=O	ZINC000014454981	291364084	/nfs/dbraw/zinc/36/40/84/291364084.db2.gz	FLJQRHBQUIFRIX-WIVQXHQLSA-N	-1	0	444.524	3.696	1	30	biogenic,in-vitro	IHEFRM
CS(=O)(=O)[N-]C(=O)CCCC=CCC1=C(C=C[C@@H](O)COc2ccccc2)CCC1=O	ZINC000028766529	563064082	/nfs/dbraw/zinc/06/40/82/563064082.db2.gz	LCVMHFOFZFAUTL-QGVSXRGVSA-N	-1	0	447.553	3.675	1	30		IHEFRM
O=C([O-])c1cn(-c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2c1=O	ZINC000049881485	563140592	/nfs/dbraw/zinc/14/05/92/563140592.db2.gz	PPSCWVMHYJJOBZ-UHFFFAOYSA-N	-1	0	427.178	3.941	1	30		IHEFRM
COc1ccc2c(c1)[C@H]([C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)[O-])CC2	ZINC000013444220	562986773	/nfs/dbraw/zinc/98/67/73/562986773.db2.gz	XCGWASPNHHUYHV-UZKOGDIHSA-N	-1	0	438.549	3.564	1	30		IHEFRM
CCOc1nc(SCc2ccccc2)ncc1C(=O)Nc1ccc(C#N)cc1C(=O)[O-]	ZINC000028887093	563068143	/nfs/dbraw/zinc/06/81/43/563068143.db2.gz	AOPXPRIIARPOEX-UHFFFAOYSA-N	-1	0	434.477	3.990	1	30		IHEFRM
CCCNC(=O)c1c2c(sc1NC(=O)N=S(=O)([O-])c1ccccc1)CCCCC2	ZINC000045287966	563128530	/nfs/dbraw/zinc/12/85/30/563128530.db2.gz	OUDXNOQMKPCNTJ-UHFFFAOYSA-N	-1	0	435.571	3.872	1	30		IHEFRM
Cc1ccc(S(=O)(=O)[N-]C(=O)[C@]2(C)CCN2C(=O)Cc2ccc(C(C)(C)C)cc2)nc1	ZINC000061927155	563150109	/nfs/dbraw/zinc/15/01/09/563150109.db2.gz	OBSRIUNTFSHACZ-QHCPKHFHSA-N	-1	0	443.569	3.566	3	30		IHEFRM
N#Cc1cc(S(=O)(=O)[N-]c2ncns2)ccc1Oc1cccc(F)c1-c1cc[nH]n1	ZINC000095585829	563189058	/nfs/dbraw/zinc/18/90/58/563189058.db2.gz	LJKBUBIGQFEOOH-UHFFFAOYSA-N	-1	0	442.457	3.532	1	30		IHEFRM
Cc1c(O)c(CC2=C([O-])C(C(=O)C(C)C)=C(O)C(C)(C)C2=O)c(O)c(C(=O)C(C)C)c1O	ZINC000103568094	291373530	/nfs/dbraw/zinc/37/35/30/291373530.db2.gz	HFIOGBZGSGHPDC-UHFFFAOYSA-N	-1	0	446.496	3.951	1	30	biogenic,in-vitro	IHEFRM
CCn1c(SC/C(=N/[O-])c2ccccc2)nnc1-c1cc(OC)c(OC)c(OC)c1	ZINC000096924041	563198005	/nfs/dbraw/zinc/19/80/05/563198005.db2.gz	WXZJAJSMGOFBPA-JLPGSUDCSA-N	-1	0	428.514	3.961	1	30		IHEFRM
C=C1[C@H]2C[C@]3([C@H]1OC(=O)/C(C)=C\C)[C@@H](O)C[C@@H]1[C@](C)(C(=O)[O-])CCC[C@@]1(C)[C@]3(O)CC2	ZINC000032303224	291364166	/nfs/dbraw/zinc/36/41/66/291364166.db2.gz	YOTJIOFPPBIQPT-DCYNMUGFSA-N	-1	0	432.557	3.614	1	30	biogenic,in-vitro	IHEFRM
CC(C)(C)c1ccc(CNC(=S)NCc2ccc([N-]S(C)(=O)=O)c(C#N)c2)cc1	ZINC000013672866	563000103	/nfs/dbraw/zinc/00/01/03/563000103.db2.gz	YXWMNXXIQMALNV-UHFFFAOYSA-N	-1	0	430.599	3.803	1	30		IHEFRM
Cc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](CC#Cc3ccccc3)C(=O)[O-])cc2)cc1	ZINC000013862427	563013039	/nfs/dbraw/zinc/01/30/39/563013039.db2.gz	MOVLHCHTKCWLQE-RUZDIDTESA-N	-1	0	443.524	3.568	1	30		IHEFRM
CC(C)N1C(=O)C(=O)N=C1N=C([N-]C(=O)OC(C)(C)C)Nc1ccc(Cl)c(Cl)c1	ZINC000028528443	563057152	/nfs/dbraw/zinc/05/71/52/563057152.db2.gz	AVNNEMQZWGMDMG-UHFFFAOYSA-N	-1	0	442.303	3.624	1	30		IHEFRM
O=C(C=Cc1ccc(OCc2nc3ccccc3[nH]2)cc1)c1cc(-c2nn[nH]n2)ccc1[O-]	ZINC000058563925	563144570	/nfs/dbraw/zinc/14/45/70/563144570.db2.gz	DCODKKUTGXHLGW-YRNVUSSQSA-N	-1	0	438.447	3.924	1	30		IHEFRM
COc1cc([C@H]2Oc3cc(/C=C/C(=O)c4ccccc4[O-])ccc3O[C@H]2CO)ccc1O	ZINC000071316150	563161844	/nfs/dbraw/zinc/16/18/44/563161844.db2.gz	DCAIWSVFJZUHIA-STADGMBFSA-N	-1	0	434.444	3.876	1	30		IHEFRM
C/C(CCCCN1C(=O)[C@@H](CCOc2ccccc2CC(=O)[O-])Oc2ccccc21)=N\O	ZINC000012358422	533416964	/nfs/dbraw/zinc/41/69/64/533416964.db2.gz	GSUGYQZMVUFGGQ-YALBQKEFSA-N	-1	0	440.496	3.897	1	30		IHEFRM
CC(C)CNC(Nc1cccc(C(=CCCCC(=O)[O-])c2cccnc2)c1)=[NH+]c1nnn[n-]1	ZINC000013796612	563007371	/nfs/dbraw/zinc/00/73/71/563007371.db2.gz	JAANHRCZVHDEGF-KEBDBYFISA-N	-1	0	448.531	3.627	1	30		IHEFRM
CN(C)S(=O)(=O)[N-]C(=O)CCCc1c2cc(C#N)ccc2[nH]c1-c1ccc(F)cc1	ZINC000029041437	563072114	/nfs/dbraw/zinc/07/21/14/563072114.db2.gz	ANXLTXNOZIKJSV-UHFFFAOYSA-N	-1	0	428.489	3.931	1	30		IHEFRM
Cc1[n-]n(C)c(=O)c1[C@]1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2	ZINC000040422132	563102418	/nfs/dbraw/zinc/10/24/18/563102418.db2.gz	YLMMXWDOGKRQHK-OAQYLSRUSA-N	-1	0	433.430	3.512	1	30		IHEFRM
N#Cc1cc(S(=O)(=O)[N-]c2nccs2)ccc1Oc1ccccc1-c1nnco1	ZINC000095582467	563187873	/nfs/dbraw/zinc/18/78/73/563187873.db2.gz	MUQWTOMEBVOHEY-UHFFFAOYSA-N	-1	0	425.451	3.658	1	30		IHEFRM
C=CCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1nc(C)ncc1C(=O)[O-]	ZINC000013832796	563011442	/nfs/dbraw/zinc/01/14/42/563011442.db2.gz	QZOGFSQINGHROT-UHFFFAOYSA-N	-1	0	427.468	3.523	1	30		IHEFRM
COC(=O)c1ccc(-c2c(C#N)c(N)nc(Sc3ccc(C(=O)[O-])cc3)c2C#N)cc1	ZINC000028567707	563058323	/nfs/dbraw/zinc/05/83/23/563058323.db2.gz	KCPIBDFTCHOMBP-UHFFFAOYSA-N	-1	0	430.445	3.710	1	30		IHEFRM
C[C@@H]1CSC2=C(CN(c3cc4c(cc3F)c(=O)c(C(=O)[O-])cn4C3CC3)CC2)C1=O	ZINC000049051124	563136867	/nfs/dbraw/zinc/13/68/67/563136867.db2.gz	IPQZTUUOPATJGW-LLVKDONJSA-N	-1	0	428.485	3.590	1	30		IHEFRM
[O-]C(c1cnc(N2CCN(c3ccc(F)cc3)CC2)s1)(C(F)(F)F)C(F)(F)F	ZINC000064744430	563156808	/nfs/dbraw/zinc/15/68/08/563156808.db2.gz	ZCYSGYHHWCCVMB-UHFFFAOYSA-N	-1	0	429.361	3.921	1	30		IHEFRM
CC(=O)O[C@H]1C2=C(C(=O)C(=O)C(C(C)C)=C2[O-])[C@@]2(C)CCCC(C)(C)[C@@H]2[C@@H]1OC(C)=O	ZINC000036410241	291364759	/nfs/dbraw/zinc/36/47/59/291364759.db2.gz	IJUVPYONTOHMDC-HYVLGVRCSA-N	-1	0	432.513	3.613	1	30	biogenic,in-vitro	IHEFRM
COc1ccc2c(c1)CC[C@H]2[C@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000013444216	562986752	/nfs/dbraw/zinc/98/67/52/562986752.db2.gz	YJSMEONIEBYZRH-URVUXULASA-N	-1	0	438.549	3.564	1	30		IHEFRM
CCCCOc1ccc(C#Cc2ccc(S(=O)(=O)N[C@@H](C(=O)[O-])C(C)C)s2)cc1	ZINC000013797376	563007515	/nfs/dbraw/zinc/00/75/15/563007515.db2.gz	IOHLXUUXBXQFBO-HXUWFJFHSA-N	-1	0	435.567	3.714	1	30		IHEFRM
CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@H]3CN(CC(=O)[O-])C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000036188946	563091898	/nfs/dbraw/zinc/09/18/98/563091898.db2.gz	KEDFPNVIMRWWGW-YQGQALMASA-N	-1	0	430.589	3.567	1	30		IHEFRM
N#Cc1cnc(C(=O)Nc2ccc(C3CC[NH+](CC(=O)[O-])CC3)cc2C2=CCCCC2)[n-]1	ZINC000038246757	563097146	/nfs/dbraw/zinc/09/71/46/563097146.db2.gz	NYKFOPZIAYDJHT-UHFFFAOYSA-N	-1	0	433.512	3.755	1	30		IHEFRM
CCC[C@]1([C@@H](NC(=O)c2ccccc2)C(=O)[O-])OCCc2c1[nH]c1c2c(C#N)ccc1C	ZINC000049070204	563137714	/nfs/dbraw/zinc/13/77/14/563137714.db2.gz	RRPRLXYBEAGPKW-DHLKQENFSA-N	-1	0	431.492	3.799	1	30		IHEFRM
N#Cc1ccc(N2CCN(c3ncc(C([O-])(C(F)(F)F)C(F)(F)F)s3)CC2)cc1	ZINC000064539499	563155083	/nfs/dbraw/zinc/15/50/83/563155083.db2.gz	IVXHCIJJJUXMMK-UHFFFAOYSA-N	-1	0	436.381	3.654	1	30		IHEFRM
COc1ccc(C(=O)/C=C/c2ccc(/C=C3/SC(=S)N(CC(=O)[O-])C3=O)cc2)cc1	ZINC000066252688	563160169	/nfs/dbraw/zinc/16/01/69/563160169.db2.gz	PGSWMXFJLDLSEH-VIWQMLNCSA-N	-1	0	439.514	3.877	1	30		IHEFRM
CC[C@H](C)[C@]1(CC(=O)[O-])OCCc2c1[nH]c1c2c(C#N)cc(OCCn2cccn2)c1C	ZINC000043131756	563119074	/nfs/dbraw/zinc/11/90/74/563119074.db2.gz	GYEOHRPEPKPJQO-OWJWWREXSA-N	-1	0	436.512	3.912	1	30		IHEFRM
CCC[C@]1([C@H](NC(=O)c2ccccc2)C(=O)[O-])OCCc2c1[nH]c1c2c(C#N)ccc1C	ZINC000049071019	563137805	/nfs/dbraw/zinc/13/78/05/563137805.db2.gz	RRPRLXYBEAGPKW-RDGATRHJSA-N	-1	0	431.492	3.799	1	30		IHEFRM
O=[N+]([O-])c1ccccc1C=Nn1c(CCNc2nc3ccccc3s2)n[n-]c1=S	ZINC000053293872	563141741	/nfs/dbraw/zinc/14/17/41/563141741.db2.gz	SWFRZLIMYGHZNC-RGVLZGJSSA-N	-1	0	425.499	3.995	1	30		IHEFRM
CC1(C)CC=C(c2cc(C3CC(=O)NC(=O)C3)ccc2NC(=O)c2ncc(C#N)[n-]2)CC1	ZINC000053313625	563142052	/nfs/dbraw/zinc/14/20/52/563142052.db2.gz	GEVLRJXWJLBPCZ-UHFFFAOYSA-N	-1	0	431.496	3.647	1	30		IHEFRM
O=C1[N-]C(=O)[C@@](CC#Cc2ccc(Cl)cc2)(S(=O)(=O)c2ccc(Cl)cc2)S1	ZINC000003822878	562938914	/nfs/dbraw/zinc/93/89/14/562938914.db2.gz	JFAFTOPGNJYGRP-GOSISDBHSA-N	-1	0	440.329	3.888	1	30		IHEFRM
COc1cccc2c1CC[C@@H]2[C@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000013444200	562986722	/nfs/dbraw/zinc/98/67/22/562986722.db2.gz	JOJZGTGQZIECLV-CUWPLCDZSA-N	-1	0	438.549	3.564	1	30		IHEFRM
CCOC(=O)c1c2c(sc1NC(=O)[N-]S(=O)(=O)c1ccccn1)CC(C)(C)CC2	ZINC000028565486	563058062	/nfs/dbraw/zinc/05/80/62/563058062.db2.gz	RDKRQOKUYFGGDU-UHFFFAOYSA-N	-1	0	437.543	3.550	1	30		IHEFRM
N#Cc1ccc(C(=O)CN2C(C(=O)c3ccccc3)=C([O-])c3ccccc3S2(=O)=O)cc1	ZINC000045356107	563132640	/nfs/dbraw/zinc/13/26/40/563132640.db2.gz	DELMTNOMEAHHBW-UHFFFAOYSA-N	-1	0	444.468	3.555	1	30		IHEFRM
Cc1ccc(S(=O)(=O)[N-]C(=O)[C@@]2(C)CCN2C(=O)Cc2ccc(C(C)(C)C)cc2)nc1	ZINC000061927156	563150133	/nfs/dbraw/zinc/15/01/33/563150133.db2.gz	OBSRIUNTFSHACZ-HSZRJFAPSA-N	-1	0	443.569	3.566	3	30		IHEFRM
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(C#N)cc2)NC(=O)N1CCCC(=O)[O-]	ZINC000008680139	562961433	/nfs/dbraw/zinc/96/14/33/562961433.db2.gz	AJIGSEOKYICOJL-QFIPXVFZSA-N	-1	0	433.464	3.507	3	30		IHEFRM
COc1ccc2c(c1)CC[C@H]2[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000013444210	562986704	/nfs/dbraw/zinc/98/67/04/562986704.db2.gz	YJSMEONIEBYZRH-SJBKTWHCSA-N	-1	0	438.549	3.564	1	30		IHEFRM
CCOc1cccc(-c2ccc(S(=O)(=O)N[C@@H](CC#Cc3ccccc3)C(=O)[O-])cc2)c1	ZINC000013862422	563012995	/nfs/dbraw/zinc/01/29/95/563012995.db2.gz	SCKGCOPJBBAWME-DEOSSOPVSA-N	-1	0	449.528	3.926	1	30		IHEFRM
COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](CC#CCc3ccccc3)C(=O)[O-])cc2)cc1	ZINC000013862444	563012998	/nfs/dbraw/zinc/01/29/98/563012998.db2.gz	PMHIYNQSFXKIMZ-DEOSSOPVSA-N	-1	0	449.528	3.730	1	30		IHEFRM
COc1cc(OC)c(C(=O)/C=C/c2ccccc2Cl)c([O-])c1CN1CCN(C)CC1	ZINC000028896958	563068867	/nfs/dbraw/zinc/06/88/67/563068867.db2.gz	VESCKXRYCXYWGF-CMDGGOBGSA-N	-1	0	430.932	3.706	1	30		IHEFRM
CC(C)(C)c1ccc(CCC(=O)NCc2cc(F)c([N-]S(C)(=O)=O)c(C#N)c2)cc1	ZINC000040879654	563109768	/nfs/dbraw/zinc/10/97/68/563109768.db2.gz	KYIBDFYQJIGXCS-UHFFFAOYSA-N	-1	0	431.533	3.615	1	30		IHEFRM
COc1ccc(/C=C/C(=O)c2cc(Br)cc(C(=O)[O-])c2O)c(OC)c1OC	ZINC000066112187	563159011	/nfs/dbraw/zinc/15/90/11/563159011.db2.gz	YAIIJNQJELUHIO-GQCTYLIASA-N	-1	0	437.242	3.775	1	30		IHEFRM
CC(C)Oc1cc(-c2nc(-c3ccc4c(c3)CCN4C(=O)CCC(=O)[O-])no2)ccc1C#N	ZINC000073141779	563169021	/nfs/dbraw/zinc/16/90/21/563169021.db2.gz	KKTMCFIJPBKYLY-UHFFFAOYSA-N	-1	0	446.463	3.816	1	30		IHEFRM
N#Cc1cnn(-c2ccc(Oc3ccc(S(=O)(=O)[N-]c4nccs4)cc3C#N)cc2)c1	ZINC000095580986	563187490	/nfs/dbraw/zinc/18/74/90/563187490.db2.gz	HHFKSRYZXUZJOU-UHFFFAOYSA-N	-1	0	448.489	3.665	1	30		IHEFRM
N#CCCCN(C(=O)N1CCOCC1)c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1	ZINC000013682657	563001007	/nfs/dbraw/zinc/00/10/07/563001007.db2.gz	FAQCMYJKNPYTFV-UHFFFAOYSA-N	-1	0	439.356	3.561	1	30		IHEFRM
COc1ccc(-c2ccc(S(=O)(=O)N[C@H](CC#Cc3ccccc3)C(=O)[O-])s2)cc1	ZINC000013862437	563012993	/nfs/dbraw/zinc/01/29/93/563012993.db2.gz	HSFOMBDSDMOJCP-LJQANCHMSA-N	-1	0	441.530	3.597	1	30		IHEFRM
CCOc1ccc(Oc2ccc([N+](=O)[O-])cc2S(=O)([O-])=NC(=O)NC(C)(C)C)cc1	ZINC000028710505	563062604	/nfs/dbraw/zinc/06/26/04/563062604.db2.gz	MVJNRXMDAVMTIJ-UHFFFAOYSA-N	-1	0	437.474	3.777	1	30		IHEFRM
O=C([O-])c1cccc(NN=C2C(=O)Nc3ccc(C(=O)NCc4ccc(Cl)cc4)cc32)c1	ZINC000040974624	563115195	/nfs/dbraw/zinc/11/51/95/563115195.db2.gz	SFONGWMOKJNSOO-UHFFFAOYSA-N	-1	0	448.866	3.737	1	30		IHEFRM
CCCCCCCCCCCCCCC(=O)C(=O)N[C@H](C(=O)NCC(=O)[O-])C(C)C	ZINC000049708302	563139146	/nfs/dbraw/zinc/13/91/46/563139146.db2.gz	LRXXFKIBONVFCW-NRFANRHFSA-N	-1	0	426.598	3.988	1	30		IHEFRM
N#Cc1cccc(N2CCN(c3ncc(C([O-])(C(F)(F)F)C(F)(F)F)s3)CC2)c1	ZINC000064549148	563155594	/nfs/dbraw/zinc/15/55/94/563155594.db2.gz	SDVJBJBRBIOCJZ-UHFFFAOYSA-N	-1	0	436.381	3.654	1	30		IHEFRM
C/C(CCCCN1C(=O)[C@H](CCOc2ccccc2CC(=O)[O-])Oc2ccccc21)=N\O	ZINC000012358423	533416612	/nfs/dbraw/zinc/41/66/12/533416612.db2.gz	GSUGYQZMVUFGGQ-ALAMRGAJSA-N	-1	0	440.496	3.897	1	30		IHEFRM
Cc1ccccc1C(=O)Nc1ccc2nc(N3CCN(CCC#N)CC3)cc(C(=O)[O-])c2c1	ZINC000033010346	525063097	/nfs/dbraw/zinc/06/30/97/525063097.db2.gz	XNDHPRRGWIEEGZ-UHFFFAOYSA-N	-1	0	443.507	3.529	1	30		IHEFRM
CC#CC[C@H](C)[C@H](O)/C=C/[C@H]1[C@H](O)C[C@]2(C#CCCCO)C/C(=C\CCCC(=O)[O-])C[C@H]12	ZINC000027517518	563042509	/nfs/dbraw/zinc/04/25/09/563042509.db2.gz	DDJUPWQVZDKUSB-WGHLKPBWSA-N	-1	0	442.596	3.687	1	30		IHEFRM
CCCCCCCCC[P@@](=O)([O-])O[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000044182524	563121712	/nfs/dbraw/zinc/12/17/12/563121712.db2.gz	JDJOKDLUBRGPOU-ROUUACIJSA-N	-1	0	434.514	3.512	1	30		IHEFRM
CCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)[N-]c2nnc(CO)s2)cc1	ZINC000066075270	563157390	/nfs/dbraw/zinc/15/73/90/563157390.db2.gz	ZYXCDTSHWOVFEL-UHFFFAOYSA-N	-1	0	440.591	3.910	1	30		IHEFRM
O=C1c2ccccc2C([O-])=C1C1=C2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@@H](c2ccccn2)N1	ZINC000018102152	563022302	/nfs/dbraw/zinc/02/23/02/563022302.db2.gz	HWRDKBQDANQECX-QKNQBKEWSA-N	-1	0	435.439	3.549	1	30		IHEFRM
COc1ccc(-c2noc(C)c2C(=O)N=C(N)NCc2cc(Cl)c([O-])c(Cl)c2)cc1	ZINC000034776113	563087055	/nfs/dbraw/zinc/08/70/55/563087055.db2.gz	IUTZBCHOYURBOO-UHFFFAOYSA-N	-1	0	449.294	3.916	1	30		IHEFRM
CC(C)c1ccccc1NC(=NC#N)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1[O-]	ZINC000036143839	563091248	/nfs/dbraw/zinc/09/12/48/563091248.db2.gz	MJYWNWXBXOJFTD-UHFFFAOYSA-N	-1	0	435.937	3.780	1	30		IHEFRM
Cc1nc(NC(=O)N=S(=O)([O-])c2cccc(OC(F)F)c2)sc1Br	ZINC000045336018	563131379	/nfs/dbraw/zinc/13/13/79/563131379.db2.gz	DXBZEWFGCOOOEV-UHFFFAOYSA-N	-1	0	442.263	3.530	1	30		IHEFRM
N#Cc1cc(S(=O)(=O)[N-]c2nccs2)ccc1Oc1ccc(-n2cc(F)cn2)cc1	ZINC000095582125	563187792	/nfs/dbraw/zinc/18/77/92/563187792.db2.gz	XHMICHUAVCZSAK-UHFFFAOYSA-N	-1	0	441.469	3.933	1	30		IHEFRM
C[C@@H]1CN(c2ccc(C#N)c(C(F)(F)F)c2)[C@@H](C)CN1C(=O)Nc1ccc(C(=O)[O-])nc1	ZINC000028567458	563058378	/nfs/dbraw/zinc/05/83/78/563058378.db2.gz	JYDQXQCRXOXJBJ-QWHCGFSZSA-N	-1	0	447.417	3.801	1	30		IHEFRM
Cc1[n-]n(C)c(=O)c1[C@@]1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2	ZINC000040422130	563102382	/nfs/dbraw/zinc/10/23/82/563102382.db2.gz	YLMMXWDOGKRQHK-NRFANRHFSA-N	-1	0	433.430	3.512	1	30		IHEFRM
CC[C@H](C)/C=C/C(=O)C(=O)/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H]1C[C@@H](O)[C@H](C(=O)[O-])O1	ZINC000044405558	563122055	/nfs/dbraw/zinc/12/20/55/563122055.db2.gz	UWFRQOWLUPERFN-HBQYJLDRSA-N	-1	0	426.509	3.667	1	30	in-vivo	IHEFRM
COc1cc(-c2cc(-c3c([O-])c4ccccc4oc3=O)nc(N)c2C#N)cc(OC)c1OC	ZINC000049113143	563138479	/nfs/dbraw/zinc/13/84/79/563138479.db2.gz	ALXVSEGSLWXSSW-UHFFFAOYSA-N	-1	0	445.431	3.707	1	30		IHEFRM
CN1CC(c2ccc(NC(=O)c3ncc(C#N)[n-]3)c(C3=CCCCCC3)c2)CN(C)C1=O	ZINC000053230638	563141346	/nfs/dbraw/zinc/14/13/46/563141346.db2.gz	MHYHMWPNTWEFCB-UHFFFAOYSA-N	-1	0	432.528	3.962	1	30		IHEFRM
O=C1[N-]C(=O)[C@](CC#Cc2ccc(Cl)cc2)(S(=O)(=O)c2ccc(Cl)cc2)S1	ZINC000001484957	562922167	/nfs/dbraw/zinc/92/21/67/562922167.db2.gz	JFAFTOPGNJYGRP-SFHVURJKSA-N	-1	0	440.329	3.888	1	30		IHEFRM
CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@H]3CN(CC(=O)[O-])C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000026470783	563032124	/nfs/dbraw/zinc/03/21/24/563032124.db2.gz	KEDFPNVIMRWWGW-JDPJUJRCSA-N	-1	0	430.589	3.567	1	30		IHEFRM
CCCCCNC(=O)N=S(=O)([O-])c1cc([N+](=O)[O-])ccc1Oc1ccc(OC)cc1	ZINC000028710500	563062642	/nfs/dbraw/zinc/06/26/42/563062642.db2.gz	NWNLTHKKVZYMQA-UHFFFAOYSA-N	-1	0	437.474	3.778	1	30		IHEFRM
COc1ccc2c(c1)CC[C@@H]2[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000013444206	562986720	/nfs/dbraw/zinc/98/67/20/562986720.db2.gz	YJSMEONIEBYZRH-VWPQPMDRSA-N	-1	0	438.549	3.564	1	30		IHEFRM
CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@H]3CN(CC(=O)[O-])C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000026470772	563032119	/nfs/dbraw/zinc/03/21/19/563032119.db2.gz	KEDFPNVIMRWWGW-CZAWAEJTSA-N	-1	0	430.589	3.567	1	30		IHEFRM
N#Cc1cc(S(=O)(=O)[N-]c2cscn2)ccc1Oc1cccc(Cc2cc[nH]n2)c1	ZINC000095584738	563188643	/nfs/dbraw/zinc/18/86/43/563188643.db2.gz	VVGZTCBWMDPCCL-UHFFFAOYSA-N	-1	0	437.506	3.922	1	30		IHEFRM
CCN1C(=O)/C(=C/c2ccc(OCC(=O)OC)cc2)S/C1=N\c1cccc(C(=O)[O-])c1	ZINC000096911436	563197873	/nfs/dbraw/zinc/19/78/73/563197873.db2.gz	LJOFMEDVUMAMFM-RQQQWSHVSA-N	-1	0	440.477	3.561	1	30		IHEFRM