smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCn1cnc2c(c1=O)CCN(S(=O)(=O)N(C)C[C@H](C)C#N)C2	ZINC000407960399	376272688	/nfs/dbraw/zinc/27/26/88/376272688.db2.gz	XVBVNSWXCQDGIS-LLVKDONJSA-N	0	0	339.421	-0.042	10	30		EBEERN
CO[C@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000106383966	376575225	/nfs/dbraw/zinc/57/52/25/376575225.db2.gz	DBMMVDKCWRGJEG-DGTMBMJNSA-N	0	0	348.373	-0.846	10	30		EBEERN
C[C@H](C#N)CN(C)S(=O)(=O)N1C[C@@H](C)[C@@H](N2CCOCC2)C1	ZINC000374416469	380261176	/nfs/dbraw/zinc/26/11/76/380261176.db2.gz	RBSZWLGBOZGHQH-MCIONIFRSA-N	0	0	330.454	-0.025	10	30		EBEERN
N#C[C@@H]1CN(C(=O)[C@@H]2CCC[C@@H]2C(=O)N2CCO[C@H](C#N)C2)CCO1	ZINC000328794975	380812187	/nfs/dbraw/zinc/81/21/87/380812187.db2.gz	BULZINIDHSYFGN-TUVASFSCSA-N	0	0	346.387	-0.095	10	30		EBEERN
CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OCC=O)O[C@H]1C	ZINC000584590770	381235293	/nfs/dbraw/zinc/23/52/93/381235293.db2.gz	SUVZDMALUPSBSJ-AJVHJNHVSA-N	0	0	332.305	-0.258	10	30		EBEERN
O=S1(=O)CCCN1CCNC([O-])=[NH+][C@@H]1CCc2ncnn2C1	ZINC000329292859	381589753	/nfs/dbraw/zinc/58/97/53/381589753.db2.gz	RJCSSKFLMZVFTD-SNVBAGLBSA-N	0	0	328.398	-0.868	10	30		EBEERN
CN1CCN(C(=O)CCNC(=O)N2CCc3cncnc3C2)CC1	ZINC000329273955	381591327	/nfs/dbraw/zinc/59/13/27/381591327.db2.gz	JDJCVINRJRTXLZ-UHFFFAOYSA-N	0	0	332.408	-0.087	10	30		EBEERN
C[C@H](O)C[C@H]1COCCN1C(=O)N[C@H]1COC[C@H]1n1ccnn1	ZINC000329384117	381594661	/nfs/dbraw/zinc/59/46/61/381594661.db2.gz	PDVGVGFBWXRLML-ZDEQEGDKSA-N	0	0	325.369	-0.396	10	30		EBEERN
CC(=O)NC[C@@H]1CN(C(=O)N[C@H]2COC[C@H]2n2ccnn2)CCO1	ZINC000329377118	381595510	/nfs/dbraw/zinc/59/55/10/381595510.db2.gz	LWCZEUPZWZNPOY-FRRDWIJNSA-N	0	0	338.368	-0.191	10	30		EBEERN
Cc1nn(C)c(C)c1[C@H]1[C@H](NC(=O)N=c2nc[nH]n2C)CC(=O)N1C	ZINC000330191548	381712617	/nfs/dbraw/zinc/71/26/17/381712617.db2.gz	XDJDOFOYBPHAHZ-ZWNOBZJWSA-N	0	0	346.395	-0.115	10	30		EBEERN
CO[C@@H]1COC[C@H]1n1cc(CNC(=O)N2CCO[C@H](C)C2)nn1	ZINC000329709547	545745245	/nfs/dbraw/zinc/74/52/45/545745245.db2.gz	LQENMEALYUJNKU-RAIGVLPGSA-N	0	0	325.369	-0.001	10	30		EBEERN
N#C[C@H]1CCC[C@@H]1NC(=O)N1CC(S(=O)(=O)N2CCNCC2)C1	ZINC000333849020	545871723	/nfs/dbraw/zinc/87/17/23/545871723.db2.gz	WVVWFTMOEAMOSQ-YPMHNXCESA-N	0	0	341.437	-0.693	10	30		EBEERN
CNC(=O)[C@H](NC(=O)[C@H](CC(C)C)[C@@H](O)C(=O)NO)C(C)(C)C	ZINC000011616943	379420971	/nfs/dbraw/zinc/42/09/71/379420971.db2.gz	OCSMOTCMPXTDND-MXWKQRLJSA-N	0	0	331.413	-0.208	10	30		EBEERN
CCc1nnc([C@H]2CN(c3c(C#N)c(=O)n(C)c(=O)n3C)CCO2)[nH]1	ZINC000131602121	379608122	/nfs/dbraw/zinc/60/81/22/379608122.db2.gz	FGRBLXGNOQXJQG-SNVBAGLBSA-N	0	0	345.363	-0.786	10	30		EBEERN
C#CCOc1ccccc1NC(=O)C(=O)NC[C@H]1CN2CCN1CC2	ZINC000185192918	381080007	/nfs/dbraw/zinc/08/00/07/381080007.db2.gz	KDBWMGAGNJOMHF-AWEZNQCLSA-N	0	0	342.399	-0.247	10	30		EBEERN
CC(C)C(=O)O[C@@H]1[C@@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@]1(C)C#N	ZINC000584641302	381234286	/nfs/dbraw/zinc/23/42/86/381234286.db2.gz	HFNDYVMWIXIJIH-ZTYOMDHBSA-N	0	0	337.332	-0.064	10	30		EBEERN
C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CN=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000584657396	381234701	/nfs/dbraw/zinc/23/47/01/381234701.db2.gz	RBSGLJIUKCFRRK-JGNNHJTJSA-N	0	0	344.280	-0.636	10	30		EBEERN
C=CCn1c(=O)n(CC=C)c(=O)n(Cc2nnc(CC)n2C)c1=O	ZINC000194680088	381336621	/nfs/dbraw/zinc/33/66/21/381336621.db2.gz	KXWGOTULGFXFHU-UHFFFAOYSA-N	0	0	332.364	-0.717	10	30		EBEERN
O=S1(=O)CCCC[C@H]1CNC([O-])=[NH+][C@H]1COC[C@H]1n1ccnn1	ZINC000329049748	381581775	/nfs/dbraw/zinc/58/17/75/381581775.db2.gz	KLCXLDTUYIBXKP-SDDRHHMPSA-N	0	0	343.409	-0.311	10	30		EBEERN
C[C@@H]1[C@H](C)[S@@](=O)CCN1C([O-])=[NH+][C@H]1COC[C@H]1n1ccnn1	ZINC000329474326	381599953	/nfs/dbraw/zinc/59/99/53/381599953.db2.gz	NNHABQBKJBFOQW-QZISQJSBSA-N	0	0	327.410	-0.027	10	30		EBEERN
CO[C@H]1C[C@H](C(=O)N[C@H](C)Cn2cncn2)N(S(C)(=O)=O)C1	ZINC000329836772	381695526	/nfs/dbraw/zinc/69/55/26/381695526.db2.gz	HYIKBZHGZMJYRR-OUAUKWLOSA-N	0	0	331.398	-0.328	10	30		EBEERN
CO[C@H]1C[C@H](C(=O)NC[C@]2(OC)CCOC2)N(S(C)(=O)=O)C1	ZINC000329891716	381698699	/nfs/dbraw/zinc/69/86/99/381698699.db2.gz	IGUWVHDDDLEYTN-DMDPSCGWSA-N	0	0	336.410	-0.203	10	30		EBEERN
CCN(C[C@H](C)C#N)S(=O)(=O)N1CCc2c(ncn(C)c2=O)C1	ZINC000407955487	419125740	/nfs/dbraw/zinc/12/57/40/419125740.db2.gz	ILWKTXAUYQKXCK-LLVKDONJSA-N	0	0	339.421	-0.135	10	30		EBEERN
C=C(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)[C@H]3O[C@H]3[C@]3(OC(C)=O)CO[C@H]2[C@@]31C	ZINC000095944565	277797748	/nfs/dbraw/zinc/79/77/48/277797748.db2.gz	GHRWKEZPHWVFKN-VKLNUZRBSA-N	0	0	336.340	-0.047	10	30		EBEERN
CC(=O)OC[C@]12C(=O)C(=O)C(C)C[C@H]1O[C@@H]1[C@H](O)C[C@@]2(C)[C@@]12CO2	ZINC000033650233	278219510	/nfs/dbraw/zinc/21/95/10/278219510.db2.gz	IDGRYIRJIFKTAN-FWTUUSPJSA-N	0	0	338.356	-0.267	10	30		EBEERN
C[C@@H]1CCN(C([O-])=[NH+][C@H]2COC[C@H]2n2ccnn2)CCS1(=O)=O	ZINC000329365102	545737499	/nfs/dbraw/zinc/73/74/99/545737499.db2.gz	GHCDOKDPIZWAEZ-GRYCIOLGSA-N	0	0	343.409	-0.359	10	30		EBEERN
O=C(N[C@H]1COC[C@H]1n1ccnn1)[C@H]1CC(=O)N(c2cn[nH]c2)C1	ZINC000329119718	649996551	/nfs/dbraw/zinc/99/65/51/649996551.db2.gz	JVYKERXLDHNTCZ-ZMLRMANQSA-N	0	0	331.336	-0.049	10	30		EBEERN
Nc1nnnn1/N=C\c1cccn1-c1ccc(S(N)(=O)=O)cc1	ZINC000008816308	201762644	/nfs/dbraw/zinc/76/26/44/201762644.db2.gz	XEIAPVOXACMLNN-NVNXTCNLSA-N	0	0	332.349	-0.424	10	30		EBEERN
CS(=O)(=O)N1CCN(S(=O)(=O)N[C@H]2CCC[C@H]2C#N)CC1	ZINC000408434263	376732384	/nfs/dbraw/zinc/73/23/84/376732384.db2.gz	PUWXIUXIIBFBLV-QWRGUYRKSA-N	0	0	336.439	-0.910	10	30		EBEERN
COc1cc2c(nn1)CCN(c1c(C#N)c(=O)n(C)c(=O)n1C)C2	ZINC000089741030	379743443	/nfs/dbraw/zinc/74/34/43/379743443.db2.gz	FYFWDWPQLBWMPE-UHFFFAOYSA-N	0	0	328.332	-0.683	10	30		EBEERN
CO[C@@H]1C[C@@H](CO)N(C(=O)NC[C@H]2CCCN2S(C)(=O)=O)C1	ZINC000328998865	380819133	/nfs/dbraw/zinc/81/91/33/380819133.db2.gz	HDYAQJFIQMMYPZ-GRYCIOLGSA-N	0	0	335.426	-0.594	10	30		EBEERN
CC(C)[C@H](C#N)N1CCN(C(=O)CN2CCCNC(=O)[C@H]2C)CC1	ZINC000189293492	381111665	/nfs/dbraw/zinc/11/16/65/381111665.db2.gz	MZGCZXXESLPWDJ-CABCVRRESA-N	0	0	335.452	-0.111	10	30		EBEERN
C#CCCCCC#Cc1cn([C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	ZINC000095912999	381198078	/nfs/dbraw/zinc/19/80/78/381198078.db2.gz	ZYWPRUZPBXIYJA-RBSFLKMASA-N	0	0	332.356	-0.278	10	30		EBEERN
Cc1noc([C@@H]2CN(C(=O)NC[C@H]3CN(C)CCO3)CCN2C)n1	ZINC000329129013	381583368	/nfs/dbraw/zinc/58/33/68/381583368.db2.gz	NRLGFPVKZBQJJE-STQMWFEESA-N	0	0	338.412	-0.089	10	30		EBEERN
C[C@H]1CS(=O)(=O)CCN1C([O-])=[NH+][C@H]1COC[C@H]1n1ccnn1	ZINC000329492853	381599377	/nfs/dbraw/zinc/59/93/77/381599377.db2.gz	UBYMGWCDLRXIFI-GARJFASQSA-N	0	0	329.382	-0.749	10	30		EBEERN
Cc1nc([C@@H]2CN(C(=O)NC[C@@H]3CN(C)CCO3)CCO2)no1	ZINC000329531155	381602342	/nfs/dbraw/zinc/60/23/42/381602342.db2.gz	WGSOVFVPLVCVQL-NEPJUHHUSA-N	0	0	325.369	-0.004	10	30		EBEERN
C[C@@H]1CN(C([O-])=[NH+][C@H]2COC[C@H]2n2ccnn2)C[C@H](C)S1(=O)=O	ZINC000329734290	381690036	/nfs/dbraw/zinc/69/00/36/381690036.db2.gz	RHONVFCDIAIQFI-WHOHXGKFSA-N	0	0	343.409	-0.361	10	30		EBEERN
C=CC(=O)NCCOCCOCCCC(=O)ON1C(=O)CCC1=O	ZINC000169722662	382097672	/nfs/dbraw/zinc/09/76/72/382097672.db2.gz	SWAJOBDKZSXFNJ-UHFFFAOYSA-N	0	0	342.348	-0.291	10	30		EBEERN
Cc1ccc(C#N)cc1NC(=O)C(=O)NC[C@H]1CN2CCN1CC2	ZINC000178960911	154123671	/nfs/dbraw/zinc/12/36/71/154123671.db2.gz	LOMHKVRSWVKFDQ-AWEZNQCLSA-N	0	0	327.388	-0.079	10	30		EBEERN
C[C@H](NC(=O)N1CCN(C(=O)Cn2cnnn2)CC1)[C@@H]1CCCO1	ZINC000328878884	545706280	/nfs/dbraw/zinc/70/62/80/545706280.db2.gz	UWNZTWSTSARMEI-RYUDHWBXSA-N	0	0	337.384	-0.701	10	30		EBEERN
C[C@H](CNC(=O)N1CC[C@@]2(C1)NC(=O)N(C)C2=O)N1CCOCC1	ZINC000329237424	545735223	/nfs/dbraw/zinc/73/52/23/545735223.db2.gz	KGVFSLGQBIRQIO-ABAIWWIYSA-N	0	0	339.396	-0.548	10	30		EBEERN
CN(C)C(=O)Cn1nc2n(c1=O)CCN(C(=O)N[C@@H]1CC1(C)C)C2	ZINC000329808886	545746040	/nfs/dbraw/zinc/74/60/40/545746040.db2.gz	AVEUSXRQITULGY-SNVBAGLBSA-N	0	0	336.396	-0.339	10	30		EBEERN
N#C[C@@H]1CCC[C@@H]1NC(=O)N1CC(S(=O)(=O)N2CCNCC2)C1	ZINC000333849012	545871478	/nfs/dbraw/zinc/87/14/78/545871478.db2.gz	WVVWFTMOEAMOSQ-AAEUAGOBSA-N	0	0	341.437	-0.693	10	30		EBEERN
CN(CCC#N)S(=O)(=O)N1C[C@H](F)C[C@H]1C(=O)N1CCOCC1	ZINC000408025879	376285392	/nfs/dbraw/zinc/28/53/92/376285392.db2.gz	DYFFBSOBADNSID-NEPJUHHUSA-N	0	0	348.400	-0.652	10	30		EBEERN
CN1CCO[C@@H]2CCN(C(=O)NCCN3CCCS3(=O)=O)C[C@H]21	ZINC000328891829	380815257	/nfs/dbraw/zinc/81/52/57/380815257.db2.gz	SRYOJKNWSDYAMK-CHWSQXEVSA-N	0	0	346.453	-0.659	10	30		EBEERN
N#C[C@@H]1COCCN1C(=O)[C@@H]1CCC[C@H]1C(=O)N1CCOC[C@H]1C#N	ZINC000328991693	380815452	/nfs/dbraw/zinc/81/54/52/380815452.db2.gz	SNFIXQMQYQJVBB-KBUPBQIOSA-N	0	0	346.387	-0.095	10	30		EBEERN
CO[C@H]1C[C@@H](C(=O)N2CCCC2)N(C(=O)N[C@@H]2CC(=O)N(C)C2)C1	ZINC000329101309	381583522	/nfs/dbraw/zinc/58/35/22/381583522.db2.gz	ZSIYWDAWEJDHBJ-AGIUHOORSA-N	0	0	338.408	-0.157	10	30		EBEERN
C[C@@H]1CS(=O)(=O)CCN1C([O-])=[NH+][C@H]1COC[C@H]1n1ccnn1	ZINC000329492854	381599879	/nfs/dbraw/zinc/59/98/79/381599879.db2.gz	UBYMGWCDLRXIFI-OUAUKWLOSA-N	0	0	329.382	-0.749	10	30		EBEERN
CCS(=O)(=O)N1CCN(C([O-])=[NH+][C@@H]2CCc3ncnn3C2)CC1	ZINC000329457287	381600526	/nfs/dbraw/zinc/60/05/26/381600526.db2.gz	QKYNURCEOIXTAV-LLVKDONJSA-N	0	0	342.425	-0.526	10	30		EBEERN
CN1C(=O)N[C@]2(CCN(C(=O)NC[C@@H]3CN(C)CCO3)C2)C1=O	ZINC000329262836	381590987	/nfs/dbraw/zinc/59/09/87/381590987.db2.gz	ZNSSFUYFURCDHL-YGRLFVJLSA-N	0	0	325.369	-0.939	10	30		EBEERN
CCN(C([O-])=[NH+][C@H]1COC[C@H]1n1ccnn1)[C@H]1CCS(=O)(=O)C1	ZINC000329377479	381596253	/nfs/dbraw/zinc/59/62/53/381596253.db2.gz	MBVQMECIUJKRHY-SDDRHHMPSA-N	0	0	343.409	-0.359	10	30		EBEERN
C[C@@H]1CN(C([O-])=[NH+][C@H]2COC[C@H]2n2ccnn2)C[C@@H](C)S1(=O)=O	ZINC000329734291	381688630	/nfs/dbraw/zinc/68/86/30/381688630.db2.gz	RHONVFCDIAIQFI-WISYIIOYSA-N	0	0	343.409	-0.361	10	30		EBEERN
Cn1cc([C@@]2(C)CN(c3c(C#N)c(=O)n(C)c(=O)n3C)CCO2)cn1	ZINC000268391350	382093252	/nfs/dbraw/zinc/09/32/52/382093252.db2.gz	MIJVUKARJUZKEN-MRXNPFEDSA-N	0	0	344.375	-0.559	10	30		EBEERN
CC(C)C(=O)N[C@@H]1CCCN(c2c(C#N)c(=O)n(C)c(=O)n2C)C1	ZINC000301178086	155170108	/nfs/dbraw/zinc/17/01/08/155170108.db2.gz	ZWUDYMOKWCFTNQ-LLVKDONJSA-N	0	0	333.392	-0.303	10	30		EBEERN
Nc1nonc1/C(=N\OCC(=O)N1CCOCC1)N1CCCCC1	ZINC000034879697	527579572	/nfs/dbraw/zinc/57/95/72/527579572.db2.gz	NTPLZWQKYXLIKK-NBVRZTHBSA-N	0	0	338.368	-0.325	10	30		EBEERN
CCC(=O)N1CSC[C@@H]1C(=O)NC[C@H](O)CN1CCOCC1	ZINC000328912784	545706621	/nfs/dbraw/zinc/70/66/21/545706621.db2.gz	HMZVFGGTBKGHFN-NWDGAFQWSA-N	0	0	331.438	-0.053	10	30		EBEERN
CCC(CC)[C@H](NC(C)=O)[C@H]1[C@@H](O)[C@H](C(=O)[O-])C[C@@H]1NC(N)=[NH2+]	ZINC000034809511	202278089	/nfs/dbraw/zinc/27/80/89/202278089.db2.gz	XRQDFNLINLXZLB-MOLYVOAJSA-N	0	0	328.413	-0.349	10	30		EBEERN
C=CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N1C(=O)c2ccccc2C1=O	ZINC000022047915	212272589	/nfs/dbraw/zinc/27/25/89/212272589.db2.gz	ZPZAUIIISMQKHG-CVXDVXMKSA-N	0	0	349.339	-0.707	10	30	in-vitro	EBEERN
C[C@H](C#N)CN(C)S(=O)(=O)N[C@@H]1CCC(=O)N[C@H]1[C@@H]1CCCO1	ZINC000408203582	376420990	/nfs/dbraw/zinc/42/09/90/376420990.db2.gz	DEYQRGPMMLKQGZ-NRWUCQMLSA-N	0	0	344.437	-0.262	10	30		EBEERN
N#Cc1ncn(CC(=O)N2CCC[C@H]2C(=O)N2CCSCC2)n1	ZINC000408369467	376718404	/nfs/dbraw/zinc/71/84/04/376718404.db2.gz	XPARHYCPGTUCHW-NSHDSACASA-N	0	0	334.405	-0.284	10	30		EBEERN
CN1CCO[C@@H]2CCN(C(=O)NC[C@@H]3CCCS3(=O)=O)C[C@@H]21	ZINC000328900239	380814408	/nfs/dbraw/zinc/81/44/08/380814408.db2.gz	YARFIRUJCRILNM-RWMBFGLXSA-N	0	0	331.438	-0.118	10	30		EBEERN
CC(C)[C@@H](C#N)N1CCN(C(=O)CN2CCCN(C)C(=O)C2)CC1	ZINC000191129422	381117271	/nfs/dbraw/zinc/11/72/71/381117271.db2.gz	ZZLXFCMENGIOQP-OAHLLOKOSA-N	0	0	335.452	-0.157	10	30		EBEERN
Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]3O)ccc12	ZINC000575232301	381548371	/nfs/dbraw/zinc/54/83/71/381548371.db2.gz	HSGAABBNFVDFBU-YMILTQATSA-N	0	0	336.296	-0.513	10	30		EBEERN
C[C@@H]1CN(C([O-])=[NH+][C@H]2COC[C@H]2n2ccnn2)CCS1(=O)=O	ZINC000329238913	381587850	/nfs/dbraw/zinc/58/78/50/381587850.db2.gz	PYYAZNVOGWGWQW-OUAUKWLOSA-N	0	0	329.382	-0.749	10	30		EBEERN
COC[C@@H]1CN(C(=O)N[C@H]2COC[C@H]2n2ccnn2)C[C@@H](C)O1	ZINC000329416195	381597628	/nfs/dbraw/zinc/59/76/28/381597628.db2.gz	DCWGIANNMNIORZ-MROQNXINSA-N	0	0	325.369	-0.132	10	30		EBEERN
Cc1nc([C@@H]2CN(C(=O)NCCN3CCNC(=O)C3)CCO2)no1	ZINC000329710643	381670663	/nfs/dbraw/zinc/67/06/63/381670663.db2.gz	NUZNPLDUYAFOGA-NSHDSACASA-N	0	0	338.368	-0.063	10	30		EBEERN
C=CCn1c(=O)n(CC=C)c(=O)n(Cc2nnc(C)n2CC)c1=O	ZINC000194680122	382086887	/nfs/dbraw/zinc/08/68/87/382086887.db2.gz	SWLGPAOMAFCKTC-UHFFFAOYSA-N	0	0	332.364	-0.488	10	30		EBEERN
CC(=O)N[C@@H](C)C1CCN(c2c(C#N)c(=O)n(C)c(=O)n2C)CC1	ZINC000302484327	155171576	/nfs/dbraw/zinc/17/15/76/155171576.db2.gz	YOMWBPFDNHCWMI-JTQLQIEISA-N	0	0	333.392	-0.303	10	30		EBEERN
C[C@H](CNC(=O)N1CCc2c(ncn(C)c2=O)C1)N1CCOCC1	ZINC000330116133	545778294	/nfs/dbraw/zinc/77/82/94/545778294.db2.gz	UYXMUIHZTNAHIQ-GFCCVEGCSA-N	0	0	335.408	-0.227	10	30		EBEERN
CC(C)(C)n1cnc(NC(=O)NC[C@@H](O)CN2CCOCC2)n1	ZINC000329761657	545745528	/nfs/dbraw/zinc/74/55/28/545745528.db2.gz	RRXYAKWXRMHFHW-LLVKDONJSA-N	0	0	326.401	0.052	10	30		EBEERN
CN(CCC#N)S(=O)(=O)N1CCC[C@](O)(C(=O)N2CCCC2)C1	ZINC000408028726	376286803	/nfs/dbraw/zinc/28/68/03/376286803.db2.gz	FLLWHLMEZAMAJV-CQSZACIVSA-N	0	0	344.437	-0.474	10	30		EBEERN
CN(CCC#N)S(=O)(=O)N[C@@H]1CCC(=O)N[C@@H]1[C@H]1CCCO1	ZINC000408207995	376421392	/nfs/dbraw/zinc/42/13/92/376421392.db2.gz	UYQAMJPCJYEUIL-WZRBSPASSA-N	0	0	330.410	-0.508	10	30		EBEERN
N#Cc1ccc(C(=O)NCC(=O)NC[C@H]2CN3CCN2CC3)cc1	ZINC000151504576	381037434	/nfs/dbraw/zinc/03/74/34/381037434.db2.gz	NDMAFONZRHHEAK-HNNXBMFYSA-N	0	0	327.388	-0.596	10	30		EBEERN
Cn1cc(N2CCN(C([O-])=[NH+][C@H]3COC[C@H]3n3ccnn3)CC2)cn1	ZINC000329456795	381599544	/nfs/dbraw/zinc/59/95/44/381599544.db2.gz	NAVTUKNVELKGQP-UONOGXRCSA-N	0	0	346.395	-0.312	10	30		EBEERN
C[C@H]1CCS(=O)(=O)CCN1C([O-])=[NH+][C@H]1COC[C@H]1n1ccnn1	ZINC000329219657	381587972	/nfs/dbraw/zinc/58/79/72/381587972.db2.gz	ABEOYYPTCVSBGK-SDDRHHMPSA-N	0	0	343.409	-0.359	10	30		EBEERN
N#C[C@H]1CSCCN1C(=O)[C@@H]1CC[C@H](C(=O)N2CCOCC2)O1	ZINC000329381207	381595720	/nfs/dbraw/zinc/59/57/20/381595720.db2.gz	NUZDEHAKTUZXGY-XQQFMLRXSA-N	0	0	339.417	-0.140	10	30		EBEERN
CO[C@H]1C[C@H](C(=O)N[C@@H](C)Cn2cncn2)N(S(C)(=O)=O)C1	ZINC000329836767	381695423	/nfs/dbraw/zinc/69/54/23/381695423.db2.gz	HYIKBZHGZMJYRR-GARJFASQSA-N	0	0	331.398	-0.328	10	30		EBEERN
C=C[C@@](C)(O)CC/C=C(\C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000037613946	376609000	/nfs/dbraw/zinc/60/90/00/376609000.db2.gz	WEHZDNHJZBEGME-ZEXAURIBSA-N	0	0	332.393	-0.534	10	30	biogenic	EBEERN
C=CCc1cc2c(c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1)OCO2	ZINC000238757935	376852320	/nfs/dbraw/zinc/85/23/20/376852320.db2.gz	WSBIGXWOOLUSSX-XYFZXANASA-N	0	0	340.328	-0.678	10	30		EBEERN
CN1CCO[C@@H]2CCN(C(=O)NCC(=O)N3CCOCC3)C[C@@H]21	ZINC000328897189	380815951	/nfs/dbraw/zinc/81/59/51/380815951.db2.gz	WBATVIIQVJWRIW-QWHCGFSZSA-N	0	0	326.397	-0.836	10	30		EBEERN
CN1C[C@@H](NC(=O)[C@@H]2CC[C@H](C(=O)N3CCOCC3)O2)CC1=O	ZINC000329404206	381598478	/nfs/dbraw/zinc/59/84/78/381598478.db2.gz	BJSDCMWNBZARKG-SDDRHHMPSA-N	0	0	325.365	-0.420	10	30		EBEERN
CS(=O)(=O)[C@@H]1CCCN(C([O-])=[NH+][C@H]2COC[C@H]2n2ccnn2)C1	ZINC000329477364	381599930	/nfs/dbraw/zinc/59/99/30/381599930.db2.gz	OGGGDMRBWMWIFP-GRYCIOLGSA-N	0	0	343.409	-0.359	10	30		EBEERN
Cn1c(=O)c(C#N)c(N2CCO[C@@H](c3nccs3)C2)n(C)c1=O	ZINC000299668953	279302144	/nfs/dbraw/zinc/30/21/44/279302144.db2.gz	ZUOPNHFRYDVSMO-SNVBAGLBSA-N	0	0	333.373	-0.010	10	30		EBEERN
Cc1nc2c(cnn2C)c(N2CCN(CC(=O)NCC#N)CC2)n1	ZINC000108867770	377520824	/nfs/dbraw/zinc/52/08/24/377520824.db2.gz	APXGRMABJGJEAM-UHFFFAOYSA-N	0	0	328.380	-0.567	10	30		EBEERN
C#CCOCCN1CN(CCOCC#C)CN(CCOCC#C)C1	ZINC000090628351	379113446	/nfs/dbraw/zinc/11/34/46/379113446.db2.gz	YHVAAEXUYUFBTP-UHFFFAOYSA-N	0	0	333.432	-0.272	10	30		EBEERN
C[C@@H]1CN(c2nccnc2C#N)CCN1C[C@H](O)CN1CCCC1=O	ZINC000154858477	379489299	/nfs/dbraw/zinc/48/92/99/379489299.db2.gz	DPAGPFGUNUEYDD-KGLIPLIRSA-N	0	0	344.419	-0.158	10	30		EBEERN
C[C@H](C#N)CN(C)S(=O)(=O)N1C[C@@H](C)[C@H](N2CCOCC2)C1	ZINC000374416470	380261069	/nfs/dbraw/zinc/26/10/69/380261069.db2.gz	RBSZWLGBOZGHQH-MGPQQGTHSA-N	0	0	330.454	-0.025	10	30		EBEERN
CN1CCO[C@@H]2CCN(C(=O)NCC3(S(C)(=O)=O)CC3)C[C@@H]21	ZINC000328898043	380816920	/nfs/dbraw/zinc/81/69/20/380816920.db2.gz	WLKCNAXTOMWSLN-NWDGAFQWSA-N	0	0	331.438	-0.118	10	30		EBEERN
CN1CCO[C@@H]2CCN(C(=O)NCCN3CCNC(=O)C3)C[C@@H]21	ZINC000329074332	381581789	/nfs/dbraw/zinc/58/17/89/381581789.db2.gz	PENFCIBZNOIILD-QWHCGFSZSA-N	0	0	325.413	-0.423	10	30		EBEERN
CN1CCO[C@H](CNC(=O)[C@@H]2CC[C@H](C(=O)N3CCOCC3)O2)C1	ZINC000329465352	381599892	/nfs/dbraw/zinc/59/98/92/381599892.db2.gz	VLLCMHATDLCQLZ-HZSPNIEDSA-N	0	0	341.408	-0.320	10	30		EBEERN
Cn1cc(CN2CCN(C(=O)NC[C@@H]3CN(C)CCO3)CC2)cn1	ZINC000329192596	381586035	/nfs/dbraw/zinc/58/60/35/381586035.db2.gz	SXTZRJWWRHXRKJ-OAHLLOKOSA-N	0	0	336.440	-0.218	10	30		EBEERN
C[C@H](O)C[C@@H]1COCCN1C(=O)N[C@H]1COC[C@H]1n1ccnn1	ZINC000329384116	381595828	/nfs/dbraw/zinc/59/58/28/381595828.db2.gz	PDVGVGFBWXRLML-QNWHQSFQSA-N	0	0	325.369	-0.396	10	30		EBEERN
CO[C@H]1C[C@H](C(=O)N2CCSC[C@@H]2C#N)N(S(C)(=O)=O)C1	ZINC000333084109	381886796	/nfs/dbraw/zinc/88/67/96/381886796.db2.gz	GDWCSHUSAXSMOF-GARJFASQSA-N	0	0	333.435	-0.497	10	30		EBEERN
Cn1cc([C@]2(C)CN(c3c(C#N)c(=O)n(C)c(=O)n3C)CCO2)cn1	ZINC000268391349	382092344	/nfs/dbraw/zinc/09/23/44/382092344.db2.gz	MIJVUKARJUZKEN-INIZCTEOSA-N	0	0	344.375	-0.559	10	30		EBEERN
C[C@@H]1[C@H](N2CCOCC2)CCN1C([O-])=[NH+]CCn1cnc(C#N)n1	ZINC000329737451	267109647	/nfs/dbraw/zinc/10/96/47/267109647.db2.gz	TVPAASVEECUWLH-CHWSQXEVSA-N	0	0	333.396	-0.141	10	30		EBEERN
CC(=O)OC[C@]12C[C@H](O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](O)[C@@]2(C)[C@@]12CO2	ZINC000137590231	278220218	/nfs/dbraw/zinc/22/02/18/278220218.db2.gz	FCLYQYOJLQDQNA-JJQQVTADSA-N	0	0	340.372	-0.475	10	30	biogenic	EBEERN
C[C@H](CC#N)N(C)S(=O)(=O)N[C@@H]1CCC(=O)N[C@H]1[C@H]1CCCO1	ZINC000408209169	376421883	/nfs/dbraw/zinc/42/18/83/376421883.db2.gz	YWAGTXVJQMEEMF-HKUMRIAESA-N	0	0	344.437	-0.119	10	30		EBEERN
CS(=O)(=O)N1CCN(S(=O)(=O)N[C@@H]2CCC[C@@H]2C#N)CC1	ZINC000408434261	376732887	/nfs/dbraw/zinc/73/28/87/376732887.db2.gz	PUWXIUXIIBFBLV-GHMZBOCLSA-N	0	0	336.439	-0.910	10	30		EBEERN
CCS(=O)(=O)N1CCC(NC(=O)NC[C@H]2CN(C)CCO2)CC1	ZINC000328825563	380812420	/nfs/dbraw/zinc/81/24/20/380812420.db2.gz	RWRGBVRBRHDNLU-ZDUSSCGKSA-N	0	0	348.469	-0.365	10	30		EBEERN
O=C([C@@H]1CCCO1)N1CCN(C([O-])=[NH+][C@H]2CCc3ncnn3C2)CC1	ZINC000329413520	381598412	/nfs/dbraw/zinc/59/84/12/381598412.db2.gz	FLNUXFVNQSETKZ-STQMWFEESA-N	0	0	348.407	-0.170	10	30		EBEERN
Cc1cnn(C[C@@H]2CN(C([O-])=[NH+][C@@H]3CCS(=O)(=O)C3)CCO2)c1	ZINC000329253295	381590628	/nfs/dbraw/zinc/59/06/28/381590628.db2.gz	WATSJNCZFCQACY-OLZOCXBDSA-N	0	0	342.421	-0.007	10	30		EBEERN
Cc1cccc(NC(=O)C(=O)NC[C@@H]2CN3CCN2CC3)c1C#N	ZINC000178961117	154122738	/nfs/dbraw/zinc/12/27/38/154122738.db2.gz	KBZIWJQABFZORY-CYBMUJFWSA-N	0	0	327.388	-0.079	10	30		EBEERN
Cn1c2ncn(CCC(=O)N[C@@H]3CCCNC3=O)c2c(=O)n(C)c1=O	ZINC000329101728	545863206	/nfs/dbraw/zinc/86/32/06/545863206.db2.gz	ZVAKPXLCRVYISX-SECBINFHSA-N	0	0	348.363	-0.101	10	30		EBEERN
C#CCN1CCN(C(=O)Cn2c(=O)[nH]c3ccccc3c2=O)CC1	ZINC000101694565	584038781	/nfs/dbraw/zinc/03/87/81/584038781.db2.gz	UEQXCEFNBKFUEV-UHFFFAOYSA-N	0	0	326.356	-0.533	10	30		EBEERN
CN1CCN(N=c2nc[nH]c(N(CC#N)CC#N)c2[N+](=O)[O-])CC1	ZINC000040617905	213359858	/nfs/dbraw/zinc/35/98/58/213359858.db2.gz	ZMRUUFIYWARMEL-UHFFFAOYSA-N	0	0	331.340	-0.187	10	30		EBEERN
CN(CCC#N)S(=O)(=O)N[C@@H]1CCC(=O)N[C@H]1[C@H]1CCCO1	ZINC000408207989	376421113	/nfs/dbraw/zinc/42/11/13/376421113.db2.gz	UYQAMJPCJYEUIL-NQBHXWOUSA-N	0	0	330.410	-0.508	10	30		EBEERN
CC1CCC(NS(=O)(=O)CC(=O)N2CC(O)(CC#N)C2)CC1	ZINC000408161267	376393571	/nfs/dbraw/zinc/39/35/71/376393571.db2.gz	ZZOTZBCSIBUBCB-UHFFFAOYSA-N	0	0	329.422	-0.029	10	30		EBEERN
N#CCNC(=O)CN1CCN(C[C@H](O)COc2ccccc2)CC1	ZINC000108867917	377520246	/nfs/dbraw/zinc/52/02/46/377520246.db2.gz	BBQDSUNNWUKQNH-HNNXBMFYSA-N	0	0	332.404	-0.316	10	30		EBEERN
CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)N1CCN(c2ccc(C#N)cn2)CC1	ZINC000354980648	379711398	/nfs/dbraw/zinc/71/13/98/379711398.db2.gz	MKBLKUKBJICXLZ-LSDHHAIUSA-N	0	0	343.387	-0.416	10	30		EBEERN
CN1CCO[C@@H]2CCN(C(=O)NC[C@@H]3CCCS3(=O)=O)C[C@H]21	ZINC000328900240	380814490	/nfs/dbraw/zinc/81/44/90/380814490.db2.gz	YARFIRUJCRILNM-YNEHKIRRSA-N	0	0	331.438	-0.118	10	30		EBEERN
O=S1(=O)CCCC[C@@H]1CNC([O-])=[NH+][C@H]1COC[C@H]1n1ccnn1	ZINC000329049745	381581740	/nfs/dbraw/zinc/58/17/40/381581740.db2.gz	KLCXLDTUYIBXKP-GRYCIOLGSA-N	0	0	343.409	-0.311	10	30		EBEERN
CO[C@H]1C[C@H](C(=O)NC[C@@]2(OC)CCOC2)N(S(C)(=O)=O)C1	ZINC000329891717	381697607	/nfs/dbraw/zinc/69/76/07/381697607.db2.gz	IGUWVHDDDLEYTN-LOWVWBTDSA-N	0	0	336.410	-0.203	10	30		EBEERN
C[C@H](OS(C)(=O)=O)[C@@](Cc1ccccc1)(OC(N)=O)C(N)=O	ZINC000141964734	420839323	/nfs/dbraw/zinc/83/93/23/420839323.db2.gz	ZKBSWKZPOKQJSG-TVQRCGJNSA-N	0	0	330.362	-0.087	10	30		EBEERN
CS(=O)(=O)N1CCCN(C([O-])=[NH+][C@@H]2CCc3ncnn3C2)CC1	ZINC000329425420	545739860	/nfs/dbraw/zinc/73/98/60/545739860.db2.gz	IVEYHSRDJUTGFS-LLVKDONJSA-N	0	0	342.425	-0.526	10	30		EBEERN
C=C[C@](C)(O)CC/C=C(\C)CO[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000200967743	574420032	/nfs/dbraw/zinc/42/00/32/574420032.db2.gz	WEHZDNHJZBEGME-XZOUQAOMSA-N	0	0	332.393	-0.534	10	30	endogenous,in-man	EBEERN
CN(CCC#N)S(=O)(=O)N[C@@H]1CCC(=O)N[C@H]1[C@@H]1CCCO1	ZINC000408207991	376421534	/nfs/dbraw/zinc/42/15/34/376421534.db2.gz	UYQAMJPCJYEUIL-NTZNESFSSA-N	0	0	330.410	-0.508	10	30		EBEERN
CCc1nnc([C@@H]2CN(c3c(C#N)c(=O)n(C)c(=O)n3C)CCO2)[nH]1	ZINC000131601898	379608088	/nfs/dbraw/zinc/60/80/88/379608088.db2.gz	FGRBLXGNOQXJQG-JTQLQIEISA-N	0	0	345.363	-0.786	10	30		EBEERN
C[C@H]1CN(c2nccnc2C#N)CCN1C[C@@H](O)CN1CCCC1=O	ZINC000246308189	379997775	/nfs/dbraw/zinc/99/77/75/379997775.db2.gz	DPAGPFGUNUEYDD-UONOGXRCSA-N	0	0	344.419	-0.158	10	30		EBEERN
CN1CCO[C@H](CNC(=O)N2CCN(C(=O)[C@H]3CCCO3)CC2)C1	ZINC000329096739	381583216	/nfs/dbraw/zinc/58/32/16/381583216.db2.gz	BXLOLLOQNXVZOA-ZIAGYGMSSA-N	0	0	340.424	-0.446	10	30		EBEERN
O=C(N[C@]1(CO)CCOC1)[C@@H]1CC[C@H](C(=O)N2CCOCC2)O1	ZINC000329283265	381591109	/nfs/dbraw/zinc/59/11/09/381591109.db2.gz	FRHZGGGJCTTXPV-ZOWXZIJZSA-N	0	0	328.365	-0.499	10	30		EBEERN
Cc1nn(C)c(C)c1[C@H]1[C@H](NC(=O)N2CC(=O)N(C)C2)CC(=O)N1C	ZINC000330195803	381712272	/nfs/dbraw/zinc/71/22/72/381712272.db2.gz	ZUVARTRWGUGFFK-IAQYHMDHSA-N	0	0	348.407	-0.046	10	30		EBEERN
CO[C@H]1C[C@H](C(=O)NC2(C#N)CCSCC2)N(S(C)(=O)=O)C1	ZINC000333182326	381894829	/nfs/dbraw/zinc/89/48/29/381894829.db2.gz	MYQVVTSDVMOLLX-WDEREUQCSA-N	0	0	347.462	-0.059	10	30		EBEERN
Cc1cc(N2CCN(C(=O)Cn3cnnn3)CC2)c(C#N)c(C)n1	ZINC000301753838	155170066	/nfs/dbraw/zinc/17/00/66/155170066.db2.gz	CDZSSHBHXMXDOW-UHFFFAOYSA-N	0	0	326.364	-0.095	10	30		EBEERN
CC(C)C(=O)N[C@H]1CCCN(c2c(C#N)c(=O)n(C)c(=O)n2C)C1	ZINC000301178087	155170545	/nfs/dbraw/zinc/17/05/45/155170545.db2.gz	ZWUDYMOKWCFTNQ-NSHDSACASA-N	0	0	333.392	-0.303	10	30		EBEERN
CCS(=O)(=O)NCCS(=O)(=O)N1CCSC[C@@H]1C#N	ZINC000408097666	419205182	/nfs/dbraw/zinc/20/51/82/419205182.db2.gz	ALPKZIBIIAMDSQ-VIFPVBQESA-N	0	0	327.453	-0.804	10	30		EBEERN
CO[C@H]1C[C@H](C(=O)NCCN2C(=O)CCC2=O)N(S(C)(=O)=O)C1	ZINC000329860292	545750502	/nfs/dbraw/zinc/75/05/02/545750502.db2.gz	PJAIUVDSKQGCAK-VHSXEESVSA-N	0	0	347.393	-0.859	10	30		EBEERN
O=C(N[C@H]1COC[C@H]1n1ccnn1)[C@@H]1CC(=O)N(c2cn[nH]c2)C1	ZINC000329119717	649996528	/nfs/dbraw/zinc/99/65/28/649996528.db2.gz	JVYKERXLDHNTCZ-ADEWGFFLSA-N	0	0	331.336	-0.049	10	30		EBEERN
O=C(NCCN1CCN(c2ncccn2)CC1)N1CCNC(=O)C1	ZINC000328803734	649996592	/nfs/dbraw/zinc/99/65/92/649996592.db2.gz	HBTJTSKJQQQNSC-UHFFFAOYSA-N	0	0	333.396	-0.215	10	30		EBEERN
CCn1cnc2c(c1=O)CCN(S(=O)(=O)N(C)C[C@@H](C)C#N)C2	ZINC000407960400	376272872	/nfs/dbraw/zinc/27/28/72/376272872.db2.gz	XVBVNSWXCQDGIS-NSHDSACASA-N	0	0	339.421	-0.042	10	30		EBEERN
CNC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C	ZINC000095911058	376481680	/nfs/dbraw/zinc/48/16/80/376481680.db2.gz	OCSMOTCMPXTDND-GARJFASQSA-N	0	0	331.413	-0.208	10	30		EBEERN
CO[C@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000106383964	376576202	/nfs/dbraw/zinc/57/62/02/376576202.db2.gz	DBMMVDKCWRGJEG-NDKCEZKHSA-N	0	0	348.373	-0.846	10	30		EBEERN
CCCC#Cc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(N)n1	ZINC000012405266	211369493	/nfs/dbraw/zinc/36/94/93/211369493.db2.gz	LZDOYNUYPGJBBG-PMXXHBEXSA-N	0	0	333.348	-0.828	10	30		EBEERN
N#C[C@@H]1COCCN1C(=O)[C@@H]1CCC[C@H]1C(=O)N1CCOC[C@@H]1C#N	ZINC000328991696	380819362	/nfs/dbraw/zinc/81/93/62/380819362.db2.gz	SNFIXQMQYQJVBB-LXTVHRRPSA-N	0	0	346.387	-0.095	10	30		EBEERN
CN1CCO[C@H](CNC(=O)N[C@H]2CCCN(S(C)(=O)=O)C2)C1	ZINC000329100906	381584131	/nfs/dbraw/zinc/58/41/31/381584131.db2.gz	MTETXZGSLWONDT-NWDGAFQWSA-N	0	0	334.442	-0.755	10	30		EBEERN
Cn1cc([C@H]2[C@H](C(=O)N[C@H]3CC(=O)N(C)C3)OCC(=O)N2C)cn1	ZINC000329928883	381699626	/nfs/dbraw/zinc/69/96/26/381699626.db2.gz	YIEZZTOCKZMISA-LEWSCRJBSA-N	0	0	335.364	-0.494	10	30		EBEERN
CCN(C[C@@H](C)C#N)S(=O)(=O)N1CCc2c(ncn(C)c2=O)C1	ZINC000407955492	419126886	/nfs/dbraw/zinc/12/68/86/419126886.db2.gz	ILWKTXAUYQKXCK-NSHDSACASA-N	0	0	339.421	-0.135	10	30		EBEERN
Cn1cc(N2CC[C@H](NC(=O)N[C@@H]3CCc4ncnn4C3)C2=O)cn1	ZINC000329568089	545741084	/nfs/dbraw/zinc/74/10/84/545741084.db2.gz	PJDIILGGSQJBJQ-PWSUYJOCSA-N	0	0	344.379	-0.365	10	30		EBEERN
CO[C@H]1C[C@@H](C(=O)N2CCCC2)N(S(=O)(=O)N(C)CCC#N)C1	ZINC000408025699	376285668	/nfs/dbraw/zinc/28/56/68/376285668.db2.gz	CYJSVTBQSGPGAX-STQMWFEESA-N	0	0	344.437	-0.212	10	30		EBEERN
CN1CCN(C(=O)[C@@H]2CC[C@H](C(=O)N3CCOCC3)O2)C[C@@H]1C#N	ZINC000329485430	381599397	/nfs/dbraw/zinc/59/93/97/381599397.db2.gz	FYFJQOMDNQEHHS-MJBXVCDLSA-N	0	0	336.392	-0.941	10	30		EBEERN
CO[C@H]1C[C@H](C(=O)NCCc2ccn(C)n2)N(S(C)(=O)=O)C1	ZINC000329890923	381698137	/nfs/dbraw/zinc/69/81/37/381698137.db2.gz	HAOWWDQKDWYCLD-NWDGAFQWSA-N	0	0	330.410	-0.032	10	30		EBEERN
Cc1c(C#N)cccc1NC(=O)C(=O)NC[C@@H]1CN2CCN1CC2	ZINC000178962338	154123513	/nfs/dbraw/zinc/12/35/13/154123513.db2.gz	HNCULRYRGQKTQK-CQSZACIVSA-N	0	0	327.388	-0.079	10	30		EBEERN
N#Cc1ccccc1S(=O)(=O)N1CCN([C@H]2CCNC2=O)CC1	ZINC000178188040	268284776	/nfs/dbraw/zinc/28/47/76/268284776.db2.gz	VVVCICOMLBAZTC-ZDUSSCGKSA-N	0	0	334.401	-0.247	10	30		EBEERN
CS(=O)(=O)N1CCN(C([O-])=[NH+][C@H]2CCc3ncnn3C2)CC1	ZINC000329450248	545739423	/nfs/dbraw/zinc/73/94/23/545739423.db2.gz	OQFOFGNTOJGCDH-JTQLQIEISA-N	0	0	328.398	-0.916	10	30		EBEERN
Cn1cc(N2CC[C@H](NC(=O)NCC(=O)N3CCCC3)C2=O)cn1	ZINC000329581110	545740610	/nfs/dbraw/zinc/74/06/10/545740610.db2.gz	UZAZERGFFAXZTL-LBPRGKRZSA-N	0	0	334.380	-0.349	10	30		EBEERN
CCC(CC)[C@@H](NC(C)=O)[C@@H]1[C@H](NC(N)=[NH2+])C[C@H](C(=O)[O-])[C@@H]1O	ZINC000006655360	375911369	/nfs/dbraw/zinc/91/13/69/375911369.db2.gz	XRQDFNLINLXZLB-OFTGVCEQSA-N	0	0	328.413	-0.349	10	30		EBEERN
CCCS(=O)(=O)N1CCC[C@@H]1C(=O)N1CCN(CC#N)CC1	ZINC000408217615	376430285	/nfs/dbraw/zinc/43/02/85/376430285.db2.gz	ZSBZIXMTBSVWOR-CYBMUJFWSA-N	0	0	328.438	-0.142	10	30		EBEERN
C[C@@H]1CN(c2nccnc2C#N)CCN1C[C@@H](O)CN1CCCC1=O	ZINC000246308202	379996894	/nfs/dbraw/zinc/99/68/94/379996894.db2.gz	DPAGPFGUNUEYDD-ZIAGYGMSSA-N	0	0	344.419	-0.158	10	30		EBEERN
CC(=O)CCOCC[C@@](O)(COS(C)(=O)=O)OS(C)(=O)=O	ZINC000584659727	381234947	/nfs/dbraw/zinc/23/49/47/381234947.db2.gz	SXLZIVNVZXSMEW-JTQLQIEISA-N	0	0	348.395	-0.504	10	30		EBEERN
Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](C=O)[C@@H](O)[C@H](O)[C@@H]3O)ccc12	ZINC000575232297	381549211	/nfs/dbraw/zinc/54/92/11/381549211.db2.gz	HSGAABBNFVDFBU-NZBFACKJSA-N	0	0	336.296	-0.513	10	30		EBEERN
CN1CCO[C@H](CNC(=O)N[C@@H]2CCCN(S(C)(=O)=O)C2)C1	ZINC000329100907	381583251	/nfs/dbraw/zinc/58/32/51/381583251.db2.gz	MTETXZGSLWONDT-VXGBXAGGSA-N	0	0	334.442	-0.755	10	30		EBEERN
CN1CCO[C@@H]2CCN(C([O-])=[NH+][C@H]3COC[C@H]3n3ccnn3)C[C@@H]21	ZINC000329197637	381585857	/nfs/dbraw/zinc/58/58/57/381585857.db2.gz	UIQAXZYESDZDJN-IGQOVBAYSA-N	0	0	336.396	-0.463	10	30		EBEERN
CO[C@H]1C[C@H](C(=O)N[C@@H]2CC(=O)N(C3CC3)C2)N(S(C)(=O)=O)C1	ZINC000329858905	381695597	/nfs/dbraw/zinc/69/55/97/381695597.db2.gz	OJWJFSFDXSHCJX-ADEWGFFLSA-N	0	0	345.421	-0.245	10	30		EBEERN
CC1(C)C(=O)NC(=O)N1CC(=O)NC[C@H](O)CN1CCOCC1	ZINC000328811005	545701715	/nfs/dbraw/zinc/70/17/15/545701715.db2.gz	FAMXSNNEXXQYIN-JTQLQIEISA-N	0	0	328.369	-0.193	10	30		EBEERN
C[C@@H]1OCC[C@@H]1NC(=O)N1CCN(C(=O)CN2CCOCC2)CC1	ZINC000328925906	545708565	/nfs/dbraw/zinc/70/85/65/545708565.db2.gz	OMPFDADKARNQOI-KBPBESRZSA-N	0	0	340.424	-0.446	10	30		EBEERN
C[C@H]1CCN(C([O-])=[NH+][C@H]2COC[C@H]2n2ccnn2)CCS1(=O)=O	ZINC000329365103	545737287	/nfs/dbraw/zinc/73/72/87/545737287.db2.gz	GHCDOKDPIZWAEZ-SDDRHHMPSA-N	0	0	343.409	-0.359	10	30		EBEERN
C=CCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1N1C(=O)c2ccccc2C1=O	ZINC000022047910	212273025	/nfs/dbraw/zinc/27/30/25/212273025.db2.gz	ZPZAUIIISMQKHG-BAHXQUAYSA-N	0	0	349.339	-0.707	10	30	in-vitro	EBEERN
C[C@H](CC#N)N(C)S(=O)(=O)N[C@@H]1CCC(=O)N[C@@H]1[C@H]1CCCO1	ZINC000408209168	376421220	/nfs/dbraw/zinc/42/12/20/376421220.db2.gz	YWAGTXVJQMEEMF-BYNQJWBRSA-N	0	0	344.437	-0.119	10	30		EBEERN
Cn1cc([C@@H]2[C@@H](C(=O)N3CCN(CC#N)CC3)CCC(=O)N2C)cn1	ZINC000408248558	376782332	/nfs/dbraw/zinc/78/23/32/376782332.db2.gz	GKTMPJQWPMZIND-GOEBONIOSA-N	0	0	344.419	-0.003	10	30		EBEERN
O=S1(=O)CCCN1CCNC([O-])=[NH+][C@H]1CCc2ncnn2C1	ZINC000329292856	381590152	/nfs/dbraw/zinc/59/01/52/381590152.db2.gz	RJCSSKFLMZVFTD-JTQLQIEISA-N	0	0	328.398	-0.868	10	30		EBEERN
Cc1cnn(C[C@@H]2CN(C([O-])=[NH+][C@H]3CCS(=O)(=O)C3)CCO2)c1	ZINC000329253296	381590868	/nfs/dbraw/zinc/59/08/68/381590868.db2.gz	WATSJNCZFCQACY-STQMWFEESA-N	0	0	342.421	-0.007	10	30		EBEERN
CC(=O)N1CCN(C(=O)CCNC(=O)N[C@@H]2CCO[C@@H]2C)CC1	ZINC000330202524	381711512	/nfs/dbraw/zinc/71/15/12/381711512.db2.gz	ZKVAYXHXTKYNCJ-DGCLKSJQSA-N	0	0	326.397	-0.252	10	30		EBEERN
Cn1cc([C@H]2[C@H](C(=O)N[C@@H]3CC(=O)N(C)C3)OCC(=O)N2C)cn1	ZINC000329928882	381700847	/nfs/dbraw/zinc/70/08/47/381700847.db2.gz	YIEZZTOCKZMISA-DDTOSNHZSA-N	0	0	335.364	-0.494	10	30		EBEERN
C[C@H](CNC(=O)N1CC[C@H]2[C@@H](C1)NC(=O)N2C)N1CCOCC1	ZINC000329028262	545716850	/nfs/dbraw/zinc/71/68/50/545716850.db2.gz	KMKAQFYWWDLTST-UPJWGTAASA-N	0	0	325.413	-0.077	10	30		EBEERN
C[C@H](CNC(=O)N1CC[C@]2(C1)NC(=O)N(C)C2=O)N1CCOCC1	ZINC000329237430	545735706	/nfs/dbraw/zinc/73/57/06/545735706.db2.gz	KGVFSLGQBIRQIO-IAQYHMDHSA-N	0	0	339.396	-0.548	10	30		EBEERN
CN1CCO[C@@H]2CCN(C(=O)NCCC(=O)N3CCOCC3)C[C@H]21	ZINC000328895796	380816743	/nfs/dbraw/zinc/81/67/43/380816743.db2.gz	VKGAUTYVRAPEHK-ZIAGYGMSSA-N	0	0	340.424	-0.446	10	30		EBEERN
CN1CCO[C@@H]2CCN(C(=O)NCC(=O)N3CCOCC3)C[C@H]21	ZINC000328897188	380817008	/nfs/dbraw/zinc/81/70/08/380817008.db2.gz	WBATVIIQVJWRIW-CHWSQXEVSA-N	0	0	326.397	-0.836	10	30		EBEERN
C=CCn1c(=O)n(CC=C)c(=O)n(Cc2nnnn2C(C)C)c1=O	ZINC000195517169	381337535	/nfs/dbraw/zinc/33/75/35/381337535.db2.gz	GHVMOKUPXKPBAI-UHFFFAOYSA-N	0	0	333.352	-0.841	10	30		EBEERN
C[C@@H]1[C@H](C)[S@](=O)CCN1C([O-])=[NH+][C@H]1COC[C@H]1n1ccnn1	ZINC000329474331	381599854	/nfs/dbraw/zinc/59/98/54/381599854.db2.gz	NNHABQBKJBFOQW-BYLZOTMZSA-N	0	0	327.410	-0.027	10	30		EBEERN
O=C1CCCN1[C@H]1CCN(C([O-])=[NH+][C@H]2COC[C@H]2n2ccnn2)C1	ZINC000329455312	381600130	/nfs/dbraw/zinc/60/01/30/381600130.db2.gz	MOTRNEIKMOQUEJ-RWMBFGLXSA-N	0	0	334.380	-0.171	10	30		EBEERN
CN1CCO[C@@H]2CCN(C([O-])=[NH+][C@H]3COC[C@H]3n3ccnn3)C[C@H]21	ZINC000329197639	381586421	/nfs/dbraw/zinc/58/64/21/381586421.db2.gz	UIQAXZYESDZDJN-REWJHTLYSA-N	0	0	336.396	-0.463	10	30		EBEERN
O=C(N[C@@]1(CO)CCOC1)[C@@H]1CC[C@H](C(=O)N2CCOCC2)O1	ZINC000329283263	381590920	/nfs/dbraw/zinc/59/09/20/381590920.db2.gz	FRHZGGGJCTTXPV-YWPYICTPSA-N	0	0	328.365	-0.499	10	30		EBEERN
CO[C@H]1C[C@H](C(=O)N[C@H]2CCC(=O)N(C)C2)N(S(C)(=O)=O)C1	ZINC000329822818	381694595	/nfs/dbraw/zinc/69/45/95/381694595.db2.gz	AYJPRJIWEVQEDG-GARJFASQSA-N	0	0	333.410	-0.387	10	30		EBEERN
C#CCN1CCN(C(=O)[C@@H]2CCCN2S(=O)(=O)CCC)CC1	ZINC000195336271	649982822	/nfs/dbraw/zinc/98/28/22/649982822.db2.gz	BNSXBKKCKBXCCV-AWEZNQCLSA-N	0	0	327.450	-0.032	10	30		EBEERN
C#CCNS(=O)(=O)c1ccc(C(=O)N2CCOC[C@@H]2CO)cc1	ZINC000912427628	650205401	/nfs/dbraw/zinc/20/54/01/650205401.db2.gz	MPWFYQFJHDAUBF-ZDUSSCGKSA-N	0	0	338.385	-0.569	10	30		EBEERN
CC(=O)N1C[C@@H](O)C[C@H]1C(=O)N1CCN(c2ccc(C#N)cn2)CC1	ZINC000354980072	379185708	/nfs/dbraw/zinc/18/57/08/379185708.db2.gz	MKBLKUKBJICXLZ-GJZGRUSLSA-N	0	0	343.387	-0.416	10	30		EBEERN
CC(=O)N1C[C@H](O)C[C@H]1C(=O)N1CCN(c2ccc(C#N)cn2)CC1	ZINC000354980071	379186092	/nfs/dbraw/zinc/18/60/92/379186092.db2.gz	MKBLKUKBJICXLZ-CABCVRRESA-N	0	0	343.387	-0.416	10	30		EBEERN
C=CCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1N1C(=O)c2ccccc2C1=O	ZINC000013348589	379373755	/nfs/dbraw/zinc/37/37/55/379373755.db2.gz	ZPZAUIIISMQKHG-GMIGGYDBSA-N	0	0	349.339	-0.707	10	30		EBEERN
C=C[C@]1(COC(C)=O)O[C@@H](O)[C@@H](OC(C)=O)[C@H](OC)[C@@H]1OC(C)=O	ZINC000575449069	380217264	/nfs/dbraw/zinc/21/72/64/380217264.db2.gz	NUJQFMBCSMVNKR-BTFPBAQTSA-N	0	0	346.332	-0.299	10	30		EBEERN
N#C[C@@H]1COCCN1C(=O)[C@@H]1CCC[C@@H]1C(=O)N1CCOC[C@H]1C#N	ZINC000328991701	380819319	/nfs/dbraw/zinc/81/93/19/380819319.db2.gz	SNFIXQMQYQJVBB-TUVASFSCSA-N	0	0	346.387	-0.095	10	30		EBEERN
C[C@@H]1[C@@H](C)S(=O)(=O)CCN1C([O-])=[NH+][C@H]1COC[C@H]1n1ccnn1	ZINC000329413933	381598348	/nfs/dbraw/zinc/59/83/48/381598348.db2.gz	CQTIBUHWNQMNTK-WISYIIOYSA-N	0	0	343.409	-0.361	10	30		EBEERN
CN1C(=O)N[C@@]2(CCN(C(=O)NC[C@@H]3CN(C)CCO3)C2)C1=O	ZINC000329262833	381590672	/nfs/dbraw/zinc/59/06/72/381590672.db2.gz	ZNSSFUYFURCDHL-QMTHXVAHSA-N	0	0	325.369	-0.939	10	30		EBEERN
N#Cc1ccc(OC2CN(C(=O)Cn3ccc(=O)[nH]c3=O)C2)cc1	ZINC000130795668	526670392	/nfs/dbraw/zinc/67/03/92/526670392.db2.gz	FPNOLEDXWRZZOL-UHFFFAOYSA-N	0	0	326.312	-0.302	10	30		EBEERN
C[C@H](NC(=O)N1CCN(C(=O)Cn2cnnn2)CC1)[C@H]1CCCO1	ZINC000328878883	545706082	/nfs/dbraw/zinc/70/60/82/545706082.db2.gz	UWNZTWSTSARMEI-NWDGAFQWSA-N	0	0	337.384	-0.701	10	30		EBEERN
Cc1noc(CN2CCN(C(=O)NC[C@@H]3COCCO3)CC2)n1	ZINC000329465752	545738483	/nfs/dbraw/zinc/73/84/83/545738483.db2.gz	VHCOEIFLZCFGNA-GFCCVEGCSA-N	0	0	325.369	-0.175	10	30		EBEERN
N#C[C@H]1CCC[C@H]1NC(=O)N1CC(S(=O)(=O)N2CCNCC2)C1	ZINC000333849016	545871790	/nfs/dbraw/zinc/87/17/90/545871790.db2.gz	WVVWFTMOEAMOSQ-DGCLKSJQSA-N	0	0	341.437	-0.693	10	30		EBEERN
CCCCCCCCC(=O)N(C)C[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO	ZINC000100056643	219090085	/nfs/dbraw/zinc/09/00/85/219090085.db2.gz	GCRLIVCNZWDCDE-UGQVUOCMSA-N	0	0	335.441	-0.369	10	30		EBEERN
CN(CCC#N)S(=O)(=O)N[C@@H]1CCC(=O)N[C@@H]1[C@@H]1CCCO1	ZINC000408207985	376422387	/nfs/dbraw/zinc/42/23/87/376422387.db2.gz	UYQAMJPCJYEUIL-MDZLAQPJSA-N	0	0	330.410	-0.508	10	30		EBEERN
CNS(=O)(=O)NCC(=O)N1CCC[C@@]2(CCCCO2)[C@@H]1C#N	ZINC000408460087	376741089	/nfs/dbraw/zinc/74/10/89/376741089.db2.gz	LLBJHCRKKVSKJE-AAEUAGOBSA-N	0	0	330.410	-0.506	10	30		EBEERN
CN(CCC#N)S(=O)(=O)N1CCN(C)[C@H](c2nccn2C)C1	ZINC000408387636	376882658	/nfs/dbraw/zinc/88/26/58/376882658.db2.gz	XAYZXALKOSVWHS-LBPRGKRZSA-N	0	0	326.426	-0.201	10	30		EBEERN
CS(=O)(=O)N1CCN(S(=O)(=O)N[C@@H]2CCC[C@H]2C#N)CC1	ZINC000408434265	376914555	/nfs/dbraw/zinc/91/45/55/376914555.db2.gz	PUWXIUXIIBFBLV-WDEREUQCSA-N	0	0	336.439	-0.910	10	30		EBEERN
CC(=O)CCOCC[C@](O)(COS(C)(=O)=O)OS(C)(=O)=O	ZINC000584659729	381235169	/nfs/dbraw/zinc/23/51/69/381235169.db2.gz	SXLZIVNVZXSMEW-SNVBAGLBSA-N	0	0	348.395	-0.504	10	30		EBEERN
CO[C@@H]1COC[C@H]1n1cc(CNC(=O)N2CCOC[C@@H]2C)nn1	ZINC000329710178	649997211	/nfs/dbraw/zinc/99/72/11/649997211.db2.gz	MAFNKQANXFQYKE-CYZMBNFOSA-N	0	0	325.369	-0.001	10	30		EBEERN
CCC(CC)[C@@H](NC(C)=O)[C@H]1[C@H](NC(N)=[NH2+])C[C@H](C(=O)[O-])[C@H]1O	ZINC000005819214	282239835	/nfs/dbraw/zinc/23/98/35/282239835.db2.gz	XRQDFNLINLXZLB-ZOLYEBIHSA-N	0	0	328.413	-0.349	10	30	fda	EBEERN
C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)[C@H]1CC(=O)N(C)C1	ZINC000247467929	376440172	/nfs/dbraw/zinc/44/01/72/376440172.db2.gz	UZBHULNLCNDCBZ-NEPJUHHUSA-N	0	0	328.376	-0.136	10	30		EBEERN
CC(=O)N1C[C@H](O)C[C@@H]1C(=O)N1CCN(c2ccc(C#N)cn2)CC1	ZINC000354980073	379185898	/nfs/dbraw/zinc/18/58/98/379185898.db2.gz	MKBLKUKBJICXLZ-HUUCEWRRSA-N	0	0	343.387	-0.416	10	30		EBEERN
CN1CCO[C@@H]2CCN(C(=O)NCC3(S(C)(=O)=O)CC3)C[C@H]21	ZINC000328898044	380816276	/nfs/dbraw/zinc/81/62/76/380816276.db2.gz	WLKCNAXTOMWSLN-VXGBXAGGSA-N	0	0	331.438	-0.118	10	30		EBEERN
C[C@@H]1CN(C(=O)NCCN2CCNC(=O)C2)C[C@H]1N1CCOCC1	ZINC000329315382	381593583	/nfs/dbraw/zinc/59/35/83/381593583.db2.gz	RYWAXCWUMVRRGP-ZIAGYGMSSA-N	0	0	339.440	-0.175	10	30		EBEERN
Cc1c(C#N)cccc1NC(=O)C(=O)NC[C@H]1CN2CCN1CC2	ZINC000178962348	154123455	/nfs/dbraw/zinc/12/34/55/154123455.db2.gz	HNCULRYRGQKTQK-AWEZNQCLSA-N	0	0	327.388	-0.079	10	30		EBEERN
N#Cc1ccccc1S(=O)(=O)N1CCN([C@@H]2CCNC2=O)CC1	ZINC000178188030	268285298	/nfs/dbraw/zinc/28/52/98/268285298.db2.gz	VVVCICOMLBAZTC-CYBMUJFWSA-N	0	0	334.401	-0.247	10	30		EBEERN
Cn1c(=O)c(C#N)c(N2CCO[C@H](c3nccs3)C2)n(C)c1=O	ZINC000299668950	279302123	/nfs/dbraw/zinc/30/21/23/279302123.db2.gz	ZUOPNHFRYDVSMO-JTQLQIEISA-N	0	0	333.373	-0.010	10	30		EBEERN
N#CCN(CC#N)c1ncnc(NCCN2CCOCC2)c1[N+](=O)[O-]	ZINC000040618028	213359879	/nfs/dbraw/zinc/35/98/79/213359879.db2.gz	NHRDVAFSRKKWDF-UHFFFAOYSA-N	0	0	346.351	-0.018	10	30		EBEERN
Cn1cc([C@@H]2[C@H](C(=O)N3CCN(CC#N)CC3)CCC(=O)N2C)cn1	ZINC000408248557	376782887	/nfs/dbraw/zinc/78/28/87/376782887.db2.gz	GKTMPJQWPMZIND-GDBMZVCRSA-N	0	0	344.419	-0.003	10	30		EBEERN
CO[C@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000001683693	380755795	/nfs/dbraw/zinc/75/57/95/380755795.db2.gz	DBMMVDKCWRGJEG-ZSLBOAEBSA-N	0	0	348.373	-0.846	10	30		EBEERN
CC(C)[C@H](C#N)N1CCN(C(=O)CN2CCCN(C)C(=O)C2)CC1	ZINC000191129434	381118594	/nfs/dbraw/zinc/11/85/94/381118594.db2.gz	ZZLXFCMENGIOQP-HNNXBMFYSA-N	0	0	335.452	-0.157	10	30		EBEERN
C[C@@H]1[C@H](C)S(=O)(=O)CCN1C([O-])=[NH+][C@H]1COC[C@H]1n1ccnn1	ZINC000329413888	381597726	/nfs/dbraw/zinc/59/77/26/381597726.db2.gz	CQTIBUHWNQMNTK-NOOOWODRSA-N	0	0	343.409	-0.361	10	30		EBEERN
O=C1CCCN1[C@@H]1CCN(C([O-])=[NH+][C@H]2COC[C@H]2n2ccnn2)C1	ZINC000329455311	381600303	/nfs/dbraw/zinc/60/03/03/381600303.db2.gz	MOTRNEIKMOQUEJ-FRRDWIJNSA-N	0	0	334.380	-0.171	10	30		EBEERN
CN1CCO[C@@H](CNC(=O)[C@@H]2CC[C@H](C(=O)N3CCOCC3)O2)C1	ZINC000329465353	381601034	/nfs/dbraw/zinc/60/10/34/381601034.db2.gz	VLLCMHATDLCQLZ-MELADBBJSA-N	0	0	341.408	-0.320	10	30		EBEERN
C[C@H]1OCC[C@H]1NC(=O)N1CCN(C(=O)CN2CCOCC2)CC1	ZINC000330260673	381714714	/nfs/dbraw/zinc/71/47/14/381714714.db2.gz	OMPFDADKARNQOI-ZIAGYGMSSA-N	0	0	340.424	-0.446	10	30		EBEERN
CO[C@H]1C[C@H](C(=O)NC[C@H]2CN(C)CCO2)N(S(C)(=O)=O)C1	ZINC000329880681	381698293	/nfs/dbraw/zinc/69/82/93/381698293.db2.gz	NUFBVEIFAMFFDP-SDDRHHMPSA-N	0	0	335.426	-0.678	10	30		EBEERN
CCCCCCCCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	ZINC000111396977	220150046	/nfs/dbraw/zinc/15/00/46/220150046.db2.gz	REISOHCMNXKYLD-APIJFGDWSA-N	0	0	335.441	-0.321	10	30		EBEERN
N#CCCCS(=O)(=O)N1C[C@H](F)C[C@H]1C(=O)N1CCOCC1	ZINC000408029059	376288594	/nfs/dbraw/zinc/28/85/94/376288594.db2.gz	WILSUKVDWSDPQW-NEPJUHHUSA-N	0	0	333.385	-0.109	10	30		EBEERN
Cc1cc(C(=O)N2CC(O)(CC#N)C2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000408159592	376390529	/nfs/dbraw/zinc/39/05/29/376390529.db2.gz	QTPSWDNWYGNTCN-UHFFFAOYSA-N	0	0	343.343	-0.959	10	30		EBEERN
CN1CCO[C@@H]2CCN(C(=O)NCCN3CCCS3(=O)=O)C[C@@H]21	ZINC000328891833	380817114	/nfs/dbraw/zinc/81/71/14/380817114.db2.gz	SRYOJKNWSDYAMK-QWHCGFSZSA-N	0	0	346.453	-0.659	10	30		EBEERN
CN1CCO[C@H](CNC(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)C1	ZINC000329096733	381583651	/nfs/dbraw/zinc/58/36/51/381583651.db2.gz	BXLOLLOQNXVZOA-KGLIPLIRSA-N	0	0	340.424	-0.446	10	30		EBEERN
CC1(C)CN(C([O-])=[NH+][C@H]2COC[C@H]2n2ccnn2)CCS1(=O)=O	ZINC000329502198	381600737	/nfs/dbraw/zinc/60/07/37/381600737.db2.gz	WEMURSBEXSNNSG-WDEREUQCSA-N	0	0	343.409	-0.359	10	30		EBEERN
CN1CCO[C@@H]2CCN(C(=O)N[C@@H]3CCCS(=O)(=O)C3)C[C@@H]21	ZINC000329196829	381585462	/nfs/dbraw/zinc/58/54/62/381585462.db2.gz	TYMUCQGCNXXOBM-FRRDWIJNSA-N	0	0	331.438	-0.118	10	30		EBEERN
O=C(NCCN1CCCS1(=O)=O)N1CCc2cncnc2C1	ZINC000329287291	381590129	/nfs/dbraw/zinc/59/01/29/381590129.db2.gz	PBDJHZPKTOXQGH-UHFFFAOYSA-N	0	0	325.394	-0.216	10	30		EBEERN
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C#Cc1ccccc1	ZINC000028637086	285195354	/nfs/dbraw/zinc/19/53/54/285195354.db2.gz	HJLOBSRXCVPYOM-RRFJBIMHSA-N	0	0	328.324	-0.423	10	30		EBEERN
Cc1ccc(C#N)cc1NC(=O)C(=O)NC[C@@H]1CN2CCN1CC2	ZINC000178960903	154122632	/nfs/dbraw/zinc/12/26/32/154122632.db2.gz	LOMHKVRSWVKFDQ-CQSZACIVSA-N	0	0	327.388	-0.079	10	30		EBEERN
C=C(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)[C@H]3O[C@H]3[C@]3(CO3)[C@]1(C)[C@@H]2OC(C)=O	ZINC000095944564	419462295	/nfs/dbraw/zinc/46/22/95/419462295.db2.gz	UUEQFDNPPWQXQE-VKLNUZRBSA-N	0	0	336.340	-0.047	10	30		EBEERN
C[C@@H](CNC(=O)N1CCc2c(ncn(C)c2=O)C1)N1CCOCC1	ZINC000330116134	545778185	/nfs/dbraw/zinc/77/81/85/545778185.db2.gz	UYXMUIHZTNAHIQ-LBPRGKRZSA-N	0	0	335.408	-0.227	10	30		EBEERN
C[C@H](C#N)CN(C)S(=O)(=O)N[C@@H]1CCC(=O)N[C@H]1[C@H]1CCCO1	ZINC000408203579	376422129	/nfs/dbraw/zinc/42/21/29/376422129.db2.gz	DEYQRGPMMLKQGZ-HKUMRIAESA-N	0	0	344.437	-0.262	10	30		EBEERN
CCS(=O)(=O)N1CCC(NC(=O)NC[C@@H]2CN(C)CCO2)CC1	ZINC000328825558	380811402	/nfs/dbraw/zinc/81/14/02/380811402.db2.gz	RWRGBVRBRHDNLU-CYBMUJFWSA-N	0	0	348.469	-0.365	10	30		EBEERN
N#CCc1ccc(NC(=O)C(=O)NC[C@@H]2CN3CCN2CC3)cc1	ZINC000178963125	381073489	/nfs/dbraw/zinc/07/34/89/381073489.db2.gz	QAHXPGBPHBFJSA-OAHLLOKOSA-N	0	0	327.388	-0.193	10	30		EBEERN
Cn1cc(S(=O)(=O)NC2(C#N)CCCCCC2)c(=O)n(C)c1=O	ZINC000194129347	381035450	/nfs/dbraw/zinc/03/54/50/381035450.db2.gz	YDCOCKZAKPNFAS-UHFFFAOYSA-N	0	0	340.405	-0.021	10	30		EBEERN
C[C@H]1CN(C([O-])=[NH+][C@H]2COC[C@H]2n2ccnn2)CCS1(=O)=O	ZINC000329238912	381587782	/nfs/dbraw/zinc/58/77/82/381587782.db2.gz	PYYAZNVOGWGWQW-GARJFASQSA-N	0	0	329.382	-0.749	10	30		EBEERN
N#C[C@@H]1CSCCN1C(=O)[C@@H]1CC[C@H](C(=O)N2CCOCC2)O1	ZINC000329381154	381596243	/nfs/dbraw/zinc/59/62/43/381596243.db2.gz	NUZDEHAKTUZXGY-UPJWGTAASA-N	0	0	339.417	-0.140	10	30		EBEERN
CN(C(=O)N[C@@H]1CCCN(S(=O)(=O)C2CC2)C1)[C@@H]1COC[C@H]1O	ZINC000329706112	381666372	/nfs/dbraw/zinc/66/63/72/381666372.db2.gz	KSOQUNKHKDIUKJ-RAIGVLPGSA-N	0	0	347.437	-0.452	10	30		EBEERN
Cn1c(=O)c(C#N)c(N2CCn3c(nnc3C3CC3)C2)n(C)c1=O	ZINC000329206842	279302149	/nfs/dbraw/zinc/30/21/49/279302149.db2.gz	ZRWQPGPCRZFMBC-UHFFFAOYSA-N	0	0	327.348	-0.555	10	30		EBEERN
Cn1c(=O)c(C#N)c(N2CCN(CC3CCCC3)C(=O)C2)n(C)c1=O	ZINC000158404973	527023459	/nfs/dbraw/zinc/02/34/59/527023459.db2.gz	LUEASFZMFICCFE-UHFFFAOYSA-N	0	0	345.403	-0.206	10	30		EBEERN
Cn1cc(N2CC[C@@H](NC(=O)NCC(=O)N3CCCC3)C2=O)cn1	ZINC000329581109	545740785	/nfs/dbraw/zinc/74/07/85/545740785.db2.gz	UZAZERGFFAXZTL-GFCCVEGCSA-N	0	0	334.380	-0.349	10	30		EBEERN
N#C[C@@H]1CCC[C@H]1NC(=O)N1CC(S(=O)(=O)N2CCNCC2)C1	ZINC000333849017	545871772	/nfs/dbraw/zinc/87/17/72/545871772.db2.gz	WVVWFTMOEAMOSQ-WCQYABFASA-N	0	0	341.437	-0.693	10	30		EBEERN
C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCS[C@@H](C)C2)c1=O	ZINC000171606406	649978997	/nfs/dbraw/zinc/97/89/97/649978997.db2.gz	WGOKECOBRUUSCX-LBPRGKRZSA-N	0	0	338.433	-0.062	10	30		EBEERN
C=CCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1N1C(=O)c2ccccc2C1=O	ZINC000013348597	211549014	/nfs/dbraw/zinc/54/90/14/211549014.db2.gz	ZPZAUIIISMQKHG-JEJJNBGPSA-N	0	0	349.339	-0.707	10	30		EBEERN
CNS(=O)(=O)NCC(=O)N1CCC[C@]2(CCCCO2)[C@H]1C#N	ZINC000408460088	376935093	/nfs/dbraw/zinc/93/50/93/376935093.db2.gz	LLBJHCRKKVSKJE-DGCLKSJQSA-N	0	0	330.410	-0.506	10	30		EBEERN
C#CCN1CCN(C(=O)C2(C(=O)N3CCN(CC#C)CC3)CC2)CC1	ZINC000195557029	377709663	/nfs/dbraw/zinc/70/96/63/377709663.db2.gz	ANXBVESAXDQKQR-UHFFFAOYSA-N	0	0	342.443	-0.679	10	30		EBEERN
C[C@H]1CN(c2nccnc2C#N)CCN1C[C@H](O)CN1CCCC1=O	ZINC000154858586	379488018	/nfs/dbraw/zinc/48/80/18/379488018.db2.gz	DPAGPFGUNUEYDD-KBPBESRZSA-N	0	0	344.419	-0.158	10	30		EBEERN
N#C[C@H]1CN(C(=O)[C@H]2CCC[C@H]2C(=O)N2CCO[C@H](C#N)C2)CCO1	ZINC000328794974	380812183	/nfs/dbraw/zinc/81/21/83/380812183.db2.gz	BULZINIDHSYFGN-NMWPEEMBSA-N	0	0	346.387	-0.095	10	30		EBEERN
Cc1nc2n(n1)C[C@@H](NC([O-])=[NH+][C@H]1COC[C@H]1n1ccnn1)CC2	ZINC000329074231	381580633	/nfs/dbraw/zinc/58/06/33/381580633.db2.gz	BHKLQBJZWZBNEM-SDDRHHMPSA-N	0	0	332.368	-0.363	10	30		EBEERN
C[C@@H]1CN(C(=O)NCCN2CCCS2(=O)=O)CCS1(=O)=O	ZINC000329468404	381599615	/nfs/dbraw/zinc/59/96/15/381599615.db2.gz	WWARJASLMRDEDT-SNVBAGLBSA-N	0	0	339.439	-0.945	10	30		EBEERN
C[C@@H]1CN(C(=O)NCCN2CCNC(=O)C2)C[C@@H]1N1CCOCC1	ZINC000329315378	381593961	/nfs/dbraw/zinc/59/39/61/381593961.db2.gz	RYWAXCWUMVRRGP-KGLIPLIRSA-N	0	0	339.440	-0.175	10	30		EBEERN
CCn1cnnc1[C@@H]1CCCN(c2c(C#N)c(=O)n(C)c(=O)n2C)C1	ZINC000299614397	155162937	/nfs/dbraw/zinc/16/29/37/155162937.db2.gz	NQAQWGRCTYVQDC-LLVKDONJSA-N	0	0	343.391	-0.049	10	30		EBEERN
CCC(=O)N1CSC[C@@H]1C(=O)NC[C@@H](O)CN1CCOCC1	ZINC000328912786	545707978	/nfs/dbraw/zinc/70/79/78/545707978.db2.gz	HMZVFGGTBKGHFN-VXGBXAGGSA-N	0	0	331.438	-0.053	10	30		EBEERN
Cn1nc2n(c1=O)CCN(C[C@@H](O)COc1ccc(C#N)cc1)C2	ZINC000090662779	379846506	/nfs/dbraw/zinc/84/65/06/379846506.db2.gz	UEVXKSPJVJFATI-CYBMUJFWSA-N	0	0	329.360	-0.291	10	30		EBEERN
Cc1noc([C@@H]2CN(C(=O)NC[C@@H]3CN(C)CCO3)CCN2C)n1	ZINC000329129012	381582834	/nfs/dbraw/zinc/58/28/34/381582834.db2.gz	NRLGFPVKZBQJJE-OLZOCXBDSA-N	0	0	338.412	-0.089	10	30		EBEERN
Cc1nc([C@@H]2CN(C(=O)NC[C@H]3CN(C)CCO3)CCO2)no1	ZINC000329531156	381603428	/nfs/dbraw/zinc/60/34/28/381603428.db2.gz	WGSOVFVPLVCVQL-RYUDHWBXSA-N	0	0	325.369	-0.004	10	30		EBEERN
CNC(=O)[C@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C	ZINC000027079413	381963249	/nfs/dbraw/zinc/96/32/49/381963249.db2.gz	OCSMOTCMPXTDND-VWYCJHECSA-N	0	0	331.413	-0.208	10	30		EBEERN
CN1CCN(S(=O)(=O)N2CCN(CC3(C#N)CCC3)CC2)CC1	ZINC000333541748	381932283	/nfs/dbraw/zinc/93/22/83/381932283.db2.gz	LDUCICDLXVQRLE-UHFFFAOYSA-N	0	0	341.481	-0.210	10	30		EBEERN
CC(=O)OC1=C[C@H](C)O[C@H](n2cnc3c2c(=O)n(C)c(=O)n3C)C1=O	ZINC000003838536	278218148	/nfs/dbraw/zinc/21/81/48/278218148.db2.gz	WQGGKSUUUHJGPM-WJWGPLDTSA-N	0	0	348.315	-0.633	10	30		EBEERN
C[C@H](CNC(=O)N1CCOC[C@H]1c1ncnn1C)N1CCOCC1	ZINC000328893139	545706439	/nfs/dbraw/zinc/70/64/39/545706439.db2.gz	UHPRWLASZWAUIC-OLZOCXBDSA-N	0	0	338.412	-0.177	10	30		EBEERN
C[C@@H]1OCC[C@H]1NC(=O)N1CCN(C(=O)CN2CCOCC2)CC1	ZINC000328925907	545708033	/nfs/dbraw/zinc/70/80/33/545708033.db2.gz	OMPFDADKARNQOI-UONOGXRCSA-N	0	0	340.424	-0.446	10	30		EBEERN
Cn1cnc2c1c(=O)n(CC(=O)N[C@@H]1CCCNC1=O)c(=O)n2C	ZINC000329380347	545736771	/nfs/dbraw/zinc/73/67/71/545736771.db2.gz	PTQNFQGSHHYWQR-MRVPVSSYSA-N	0	0	334.336	-0.491	10	30		EBEERN
CNC(=O)CN1CCC(NC(=O)NC[C@@H]2CN(C)CCO2)CC1	ZINC000329115988	545864071	/nfs/dbraw/zinc/86/40/71/545864071.db2.gz	SZWXJXQFSRDEBI-CYBMUJFWSA-N	0	0	327.429	-0.129	10	30		EBEERN
CNC(=O)[C@H](NC(=O)[C@@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C	ZINC000043771549	376105004	/nfs/dbraw/zinc/10/50/04/376105004.db2.gz	OCSMOTCMPXTDND-DCAQKATOSA-N	0	0	331.413	-0.208	10	30		EBEERN
N#CCCS(=O)(=O)N1CCCN(CC(=O)N2CCCC2)CC1	ZINC000408190592	376410854	/nfs/dbraw/zinc/41/08/54/376410854.db2.gz	AVSUZARPFDNGEG-UHFFFAOYSA-N	0	0	328.438	-0.140	10	30		EBEERN
N#Cc1ccc(C(=O)NCC(=O)NC[C@@H]2CN3CCN2CC3)cc1	ZINC000151504506	381036053	/nfs/dbraw/zinc/03/60/53/381036053.db2.gz	NDMAFONZRHHEAK-OAHLLOKOSA-N	0	0	327.388	-0.596	10	30		EBEERN
Cn1nccc1[C@H]1[C@H](NC(=O)CN2CCN(C)C(=O)C2)CC(=O)N1C	ZINC000329041400	381581922	/nfs/dbraw/zinc/58/19/22/381581922.db2.gz	IFHUJEHAUUKVTK-BDJLRTHQSA-N	0	0	348.407	-0.578	10	30		EBEERN
CN1CCN(C(=O)[C@@H]2CC[C@H](C(=O)N3CCOCC3)O2)C[C@H]1C#N	ZINC000329485429	381600070	/nfs/dbraw/zinc/60/00/70/381600070.db2.gz	FYFJQOMDNQEHHS-MCIONIFRSA-N	0	0	336.392	-0.941	10	30		EBEERN
CN(C)C(=O)CN1CCC(NC(=O)NC[C@@H]2CN(C)CCO2)CC1	ZINC000329301043	381593932	/nfs/dbraw/zinc/59/39/32/381593932.db2.gz	VPXXUHMERAWAHZ-CQSZACIVSA-N	0	0	341.456	-0.627	10	30		EBEERN
CO[C@H]1C[C@H](C(=O)N[C@@H]2CCC(=O)N(C)C2)N(S(C)(=O)=O)C1	ZINC000329822821	381696524	/nfs/dbraw/zinc/69/65/24/381696524.db2.gz	AYJPRJIWEVQEDG-OUAUKWLOSA-N	0	0	333.410	-0.387	10	30		EBEERN
N#Cc1cc(F)ccc1NC(=O)C(=O)NC[C@@H]1CN2CCN1CC2	ZINC000178957799	154122298	/nfs/dbraw/zinc/12/22/98/154122298.db2.gz	PNPHFXVIFCZWGJ-CYBMUJFWSA-N	0	0	331.351	-0.248	10	30		EBEERN
C=CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1N1C(=O)c2ccccc2C1=O	ZINC000014418525	277877335	/nfs/dbraw/zinc/87/73/35/277877335.db2.gz	ZPZAUIIISMQKHG-QFRSUPTLSA-N	0	0	349.339	-0.707	10	30	in-vitro	EBEERN
CC(C)S(=O)(=O)N1CCC(NC(=O)N(C)[C@@H]2COC[C@H]2O)CC1	ZINC000329392313	545739437	/nfs/dbraw/zinc/73/94/37/545739437.db2.gz	UBBZGUGIZCXGFK-CHWSQXEVSA-N	0	0	349.453	-0.206	10	30		EBEERN
C#CCNS(=O)(=O)c1ccc(C(=O)N2CCOC[C@H]2CO)cc1	ZINC000912427627	650205411	/nfs/dbraw/zinc/20/54/11/650205411.db2.gz	MPWFYQFJHDAUBF-CYBMUJFWSA-N	0	0	338.385	-0.569	10	30		EBEERN
COC1(OC)CC(COS(C)(=O)=O)(COS(C)(=O)=O)C1	ZINC000114743184	376226509	/nfs/dbraw/zinc/22/65/09/376226509.db2.gz	NSPDXNQLJCXQJG-UHFFFAOYSA-N	0	0	332.396	-0.292	10	30		EBEERN
Cn1cc([C@H]2[C@H](C(=O)N3CCN(CC#N)CC3)CCC(=O)N2C)cn1	ZINC000408248560	376438431	/nfs/dbraw/zinc/43/84/31/376438431.db2.gz	GKTMPJQWPMZIND-ZBFHGGJFSA-N	0	0	344.419	-0.003	10	30		EBEERN
CCCS(=O)(=O)N1CCC[C@H]1C(=O)N1CCN(CC#N)CC1	ZINC000408217621	376645455	/nfs/dbraw/zinc/64/54/55/376645455.db2.gz	ZSBZIXMTBSVWOR-ZDUSSCGKSA-N	0	0	328.438	-0.142	10	30		EBEERN
CO[C@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000616584712	378324853	/nfs/dbraw/zinc/32/48/53/378324853.db2.gz	DBMMVDKCWRGJEG-MRTXSQPYSA-N	0	0	348.373	-0.846	10	30		EBEERN
Cn1nc2n(c1=O)CCN(C[C@H](O)COc1ccc(C#N)cc1)C2	ZINC000090662777	379845897	/nfs/dbraw/zinc/84/58/97/379845897.db2.gz	UEVXKSPJVJFATI-ZDUSSCGKSA-N	0	0	329.360	-0.291	10	30		EBEERN
C[C@H](C#N)CN(C)S(=O)(=O)N1C[C@H](N2CCOCC2)[C@@H](C)C1	ZINC000374416471	380261382	/nfs/dbraw/zinc/26/13/82/380261382.db2.gz	RBSZWLGBOZGHQH-RDBSUJKOSA-N	0	0	330.454	-0.025	10	30		EBEERN
C=C[C@]1(COC(C)=O)O[C@@H](O)[C@@H](OC(C)=O)[C@@H](OC)[C@@H]1OC(C)=O	ZINC000575449071	380216883	/nfs/dbraw/zinc/21/68/83/380216883.db2.gz	NUJQFMBCSMVNKR-GZBLMMOJSA-N	0	0	346.332	-0.299	10	30		EBEERN
C=C[C@]1(COC(C)=O)O[C@H](O)[C@@H](OC(C)=O)[C@@H](OC)[C@@H]1OC(C)=O	ZINC000575449070	380217313	/nfs/dbraw/zinc/21/73/13/380217313.db2.gz	NUJQFMBCSMVNKR-CAEXGNQWSA-N	0	0	346.332	-0.299	10	30		EBEERN
Cn1c(=O)c(C#N)c(N2CCN(c3cccs3)C(=O)C2)n(C)c1=O	ZINC000184134732	381078184	/nfs/dbraw/zinc/07/81/84/381078184.db2.gz	OMTKSOIJIGIYAN-UHFFFAOYSA-N	0	0	345.384	-0.130	10	30		EBEERN
CN1CCO[C@@H]2CCN(C(=O)NCCN3CCNC(=O)C3)C[C@H]21	ZINC000329074329	381580779	/nfs/dbraw/zinc/58/07/79/381580779.db2.gz	PENFCIBZNOIILD-CHWSQXEVSA-N	0	0	325.413	-0.423	10	30		EBEERN
CN(C)C(=O)CN1CCC(NC(=O)NC[C@H]2CN(C)CCO2)CC1	ZINC000329301042	381592520	/nfs/dbraw/zinc/59/25/20/381592520.db2.gz	VPXXUHMERAWAHZ-AWEZNQCLSA-N	0	0	341.456	-0.627	10	30		EBEERN
CO[C@H]1C[C@H](C(=O)N[C@H]2CC(=O)N(C3CC3)C2)N(S(C)(=O)=O)C1	ZINC000329858906	381696685	/nfs/dbraw/zinc/69/66/85/381696685.db2.gz	OJWJFSFDXSHCJX-ZMLRMANQSA-N	0	0	345.421	-0.245	10	30		EBEERN
CCn1cnnc1[C@H]1CCCN(c2c(C#N)c(=O)n(C)c(=O)n2C)C1	ZINC000299614400	155163552	/nfs/dbraw/zinc/16/35/52/155163552.db2.gz	NQAQWGRCTYVQDC-NSHDSACASA-N	0	0	343.391	-0.049	10	30		EBEERN
C[C@H](CC#N)N(C)S(=O)(=O)N[C@@H]1CCC(=O)N[C@@H]1[C@@H]1CCCO1	ZINC000408209171	376421545	/nfs/dbraw/zinc/42/15/45/376421545.db2.gz	YWAGTXVJQMEEMF-NMKXLXIOSA-N	0	0	344.437	-0.119	10	30		EBEERN
C=C[C@]1(COC(C)=O)O[C@H](O)[C@@H](OC(C)=O)[C@H](OC)[C@@H]1OC(C)=O	ZINC000575449072	380217342	/nfs/dbraw/zinc/21/73/42/380217342.db2.gz	NUJQFMBCSMVNKR-YYFQZIEXSA-N	0	0	346.332	-0.299	10	30		EBEERN
C[C@@H]1CCS(=O)(=O)CCN1C([O-])=[NH+][C@H]1COC[C@H]1n1ccnn1	ZINC000329219656	381588541	/nfs/dbraw/zinc/58/85/41/381588541.db2.gz	ABEOYYPTCVSBGK-GRYCIOLGSA-N	0	0	343.409	-0.359	10	30		EBEERN
COC[C@@H]1CN(C(=O)N[C@H]2COC[C@H]2n2ccnn2)C[C@H](C)O1	ZINC000329416201	381597129	/nfs/dbraw/zinc/59/71/29/381597129.db2.gz	DCWGIANNMNIORZ-ZDEQEGDKSA-N	0	0	325.369	-0.132	10	30		EBEERN
CO[C@H]1C[C@H](C(=O)NC[C@@H]2CN(C)CCO2)N(S(C)(=O)=O)C1	ZINC000329880680	381698344	/nfs/dbraw/zinc/69/83/44/381698344.db2.gz	NUFBVEIFAMFFDP-QJPTWQEYSA-N	0	0	335.426	-0.678	10	30		EBEERN
Cc1cccc(NC(=O)C(=O)NC[C@H]2CN3CCN2CC3)c1C#N	ZINC000178961129	154123133	/nfs/dbraw/zinc/12/31/33/154123133.db2.gz	KBZIWJQABFZORY-ZDUSSCGKSA-N	0	0	327.388	-0.079	10	30		EBEERN
CC(=O)OC[C@]12C[C@H](O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](O)[C@@]2(C)[C@]12CO2	ZINC000005767515	278220236	/nfs/dbraw/zinc/22/02/36/278220236.db2.gz	FCLYQYOJLQDQNA-BNWDXEGFSA-N	0	0	340.372	-0.475	10	30	biogenic	EBEERN
CC1(C)C(=O)NC(=O)N1CC(=O)NC[C@@H](O)CN1CCOCC1	ZINC000328811013	545702194	/nfs/dbraw/zinc/70/21/94/545702194.db2.gz	FAMXSNNEXXQYIN-SNVBAGLBSA-N	0	0	328.369	-0.193	10	30		EBEERN
CS(=O)(=O)N1CCN(C([O-])=[NH+][C@@H]2CCc3ncnn3C2)CC1	ZINC000329450250	545739150	/nfs/dbraw/zinc/73/91/50/545739150.db2.gz	OQFOFGNTOJGCDH-SNVBAGLBSA-N	0	0	328.398	-0.916	10	30		EBEERN
C[C@H](C#N)CN(C)S(=O)(=O)N[C@@H]1CCC(=O)N[C@@H]1[C@H]1CCCO1	ZINC000408203577	376420958	/nfs/dbraw/zinc/42/09/58/376420958.db2.gz	DEYQRGPMMLKQGZ-BYNQJWBRSA-N	0	0	344.437	-0.262	10	30		EBEERN
CNC(=O)[C@H](NC(=O)[C@@H](CC(C)C)[C@@H](O)C(=O)NO)C(C)(C)C	ZINC000011616941	211227030	/nfs/dbraw/zinc/22/70/30/211227030.db2.gz	OCSMOTCMPXTDND-AXFHLTTASA-N	0	0	331.413	-0.208	10	30		EBEERN
N#C[C@@H]1COCCN1C(=O)[C@@H]1CCC[C@@H]1C(=O)N1CCOC[C@@H]1C#N	ZINC000328991699	380818341	/nfs/dbraw/zinc/81/83/41/380818341.db2.gz	SNFIXQMQYQJVBB-NMWPEEMBSA-N	0	0	346.387	-0.095	10	30		EBEERN
C#CCOc1ccccc1NC(=O)C(=O)NC[C@@H]1CN2CCN1CC2	ZINC000185192898	381078799	/nfs/dbraw/zinc/07/87/99/381078799.db2.gz	KDBWMGAGNJOMHF-CQSZACIVSA-N	0	0	342.399	-0.247	10	30		EBEERN
CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)N1CCN(CC(=O)NC2CC2)CC1	ZINC000330290627	381717103	/nfs/dbraw/zinc/71/71/03/381717103.db2.gz	FYYQBLZREKOWRZ-UONOGXRCSA-N	0	0	338.408	-0.769	10	30		EBEERN
CC(=O)N[C@H](C)C1CCN(c2c(C#N)c(=O)n(C)c(=O)n2C)CC1	ZINC000302484330	155172821	/nfs/dbraw/zinc/17/28/21/155172821.db2.gz	YOMWBPFDNHCWMI-SNVBAGLBSA-N	0	0	333.392	-0.303	10	30		EBEERN
N#Cc1cc(NC(=O)C(=O)NC[C@H]2CN3CCN2CC3)ccc1F	ZINC000178965512	154122663	/nfs/dbraw/zinc/12/26/63/154122663.db2.gz	CVCFJLQBIWOATQ-ZDUSSCGKSA-N	0	0	331.351	-0.248	10	30		EBEERN
N#Cc1cc(NC(=O)C(=O)NC[C@@H]2CN3CCN2CC3)ccc1F	ZINC000178965500	154123240	/nfs/dbraw/zinc/12/32/40/154123240.db2.gz	CVCFJLQBIWOATQ-CYBMUJFWSA-N	0	0	331.351	-0.248	10	30		EBEERN
CCS(=O)(=O)NCCS(=O)(=O)N1CCSC[C@H]1C#N	ZINC000408097665	419204952	/nfs/dbraw/zinc/20/49/52/419204952.db2.gz	ALPKZIBIIAMDSQ-SECBINFHSA-N	0	0	327.453	-0.804	10	30		EBEERN
C=CCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1N1C(=O)c2ccccc2C1=O	ZINC000014418523	275748238	/nfs/dbraw/zinc/74/82/38/275748238.db2.gz	ZPZAUIIISMQKHG-CNUKPYSBSA-N	0	0	349.339	-0.707	10	30	in-vitro	EBEERN
CS(=O)(=O)N1CCC[C@H]([NH+]=C([O-])N[C@H]2CCc3ncnn3C2)C1	ZINC000329270958	545736019	/nfs/dbraw/zinc/73/60/19/545736019.db2.gz	HUEXBOLSEXKXEK-QWRGUYRKSA-N	0	0	342.425	-0.480	10	30		EBEERN
CCCCCCCCC(=O)N(C)C[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	ZINC000100056646	219089799	/nfs/dbraw/zinc/08/97/99/219089799.db2.gz	GCRLIVCNZWDCDE-VRKREXBASA-N	0	0	335.441	-0.369	10	30		EBEERN
CN(CCC#N)S(=O)(=O)N1CCC[C@@](O)(C(=O)N2CCCC2)C1	ZINC000408028721	376286521	/nfs/dbraw/zinc/28/65/21/376286521.db2.gz	FLLWHLMEZAMAJV-AWEZNQCLSA-N	0	0	344.437	-0.474	10	30		EBEERN
C[C@H](CC#N)N(C)S(=O)(=O)N[C@@H]1CCC(=O)N[C@H]1[C@@H]1CCCO1	ZINC000408209172	376421718	/nfs/dbraw/zinc/42/17/18/376421718.db2.gz	YWAGTXVJQMEEMF-NRWUCQMLSA-N	0	0	344.437	-0.119	10	30		EBEERN
C[C@H](C#N)CN(C)S(=O)(=O)N[C@@H]1CCC(=O)N[C@@H]1[C@@H]1CCCO1	ZINC000408203581	376422214	/nfs/dbraw/zinc/42/22/14/376422214.db2.gz	DEYQRGPMMLKQGZ-NMKXLXIOSA-N	0	0	344.437	-0.262	10	30		EBEERN
N#Cc1ncn(CC(=O)N2CCC[C@@H]2C(=O)N2CCSCC2)n1	ZINC000408369466	376718877	/nfs/dbraw/zinc/71/88/77/376718877.db2.gz	XPARHYCPGTUCHW-LLVKDONJSA-N	0	0	334.405	-0.284	10	30		EBEERN
N#CCNC(=O)CN1CCN(C[C@@H](O)COc2ccccc2)CC1	ZINC000108867914	377521076	/nfs/dbraw/zinc/52/10/76/377521076.db2.gz	BBQDSUNNWUKQNH-OAHLLOKOSA-N	0	0	332.404	-0.316	10	30		EBEERN
C[C@H](C#N)CN(C)S(=O)(=O)N1C[C@H](C)[C@H](N2CCOCC2)C1	ZINC000374416464	380260225	/nfs/dbraw/zinc/26/02/25/380260225.db2.gz	RBSZWLGBOZGHQH-HZSPNIEDSA-N	0	0	330.454	-0.025	10	30		EBEERN
N#CCc1ccc(NC(=O)C(=O)NC[C@H]2CN3CCN2CC3)cc1	ZINC000178963135	381074356	/nfs/dbraw/zinc/07/43/56/381074356.db2.gz	QAHXPGBPHBFJSA-HNNXBMFYSA-N	0	0	327.388	-0.193	10	30		EBEERN
Cc1nc2n(n1)C[C@H](NC([O-])=[NH+][C@H]1COC[C@H]1n1ccnn1)CC2	ZINC000329074225	381581363	/nfs/dbraw/zinc/58/13/63/381581363.db2.gz	BHKLQBJZWZBNEM-GRYCIOLGSA-N	0	0	332.368	-0.363	10	30		EBEERN
CN1CCO[C@@H]2CCN(C(=O)N[C@@H]3CCCS(=O)(=O)C3)C[C@H]21	ZINC000329196830	381586365	/nfs/dbraw/zinc/58/63/65/381586365.db2.gz	TYMUCQGCNXXOBM-JHJVBQTASA-N	0	0	331.438	-0.118	10	30		EBEERN
CO[C@H]1C[C@H](C(=O)N[C@@H]2CCCN(C)C2=O)N(S(C)(=O)=O)C1	ZINC000329881120	381698513	/nfs/dbraw/zinc/69/85/13/381698513.db2.gz	OBPDSEBNYLLPEE-HBNTYKKESA-N	0	0	333.410	-0.387	10	30		EBEERN
Cc1noc(CN2CCN(C(=O)NC[C@H]3COCCO3)CC2)n1	ZINC000329465753	545741170	/nfs/dbraw/zinc/74/11/70/545741170.db2.gz	VHCOEIFLZCFGNA-LBPRGKRZSA-N	0	0	325.369	-0.175	10	30		EBEERN
N#CCCS(=O)(=O)N1CCN(CC(=O)N2CCCCC2)CC1	ZINC000408192318	376414046	/nfs/dbraw/zinc/41/40/46/376414046.db2.gz	MPIZMYFDJPZQJQ-UHFFFAOYSA-N	0	0	328.438	-0.140	10	30		EBEERN
CS(=O)(=O)N1CCN(S(=O)(=O)N[C@H]2CCC[C@@H]2C#N)CC1	ZINC000408434262	376731691	/nfs/dbraw/zinc/73/16/91/376731691.db2.gz	PUWXIUXIIBFBLV-MNOVXSKESA-N	0	0	336.439	-0.910	10	30		EBEERN
N#CCCCS(=O)(=O)N1CCN(c2ccc3nncn3n2)CC1	ZINC000128472935	376876362	/nfs/dbraw/zinc/87/63/62/376876362.db2.gz	PKARQZRLVNDDNH-UHFFFAOYSA-N	0	0	335.393	-0.120	10	30		EBEERN
CNS(=O)(=O)NCC(=O)N1CCC[C@]2(CCCCO2)[C@@H]1C#N	ZINC000408460089	376935692	/nfs/dbraw/zinc/93/56/92/376935692.db2.gz	LLBJHCRKKVSKJE-WCQYABFASA-N	0	0	330.410	-0.506	10	30		EBEERN
C=CC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@@H]1n1cnc2c1nc(N)nc2Cl	ZINC000095616890	380961767	/nfs/dbraw/zinc/96/17/67/380961767.db2.gz	SCDBSUXKSXWETL-HGAATKPUSA-N	0	0	341.755	-0.380	10	30		EBEERN
C=CCn1c(=O)n(CC=C)c(=O)n(Cc2nnc(C(C)C)n2C)c1=O	ZINC000194680106	381065851	/nfs/dbraw/zinc/06/58/51/381065851.db2.gz	WGLGHIGXVRNCME-UHFFFAOYSA-N	0	0	346.391	-0.156	10	30		EBEERN
CCS(=O)(=O)N1CCN(C([O-])=[NH+][C@H]2CCc3ncnn3C2)CC1	ZINC000329457288	381600164	/nfs/dbraw/zinc/60/01/64/381600164.db2.gz	QKYNURCEOIXTAV-NSHDSACASA-N	0	0	342.425	-0.526	10	30		EBEERN
CNC(=O)[C@H]1CCCN1C(=O)[C@@H]1CC[C@H](C(=O)N2CCOCC2)O1	ZINC000329534470	381603057	/nfs/dbraw/zinc/60/30/57/381603057.db2.gz	KVZSWWUVJQGAMU-UPJWGTAASA-N	0	0	339.392	-0.030	10	30		EBEERN
C#CCNC(=O)CNc1ncc(Cl)c(NCC(=O)NCC#C)n1	ZINC000302767289	382070388	/nfs/dbraw/zinc/07/03/88/382070388.db2.gz	YXXVSNRNUVXBEW-UHFFFAOYSA-N	0	0	334.767	-0.547	10	30		EBEERN
CS(=O)(=O)N1CCC[C@H]([NH+]=C([O-])N[C@@H]2CCc3ncnn3C2)C1	ZINC000329270959	545735874	/nfs/dbraw/zinc/73/58/74/545735874.db2.gz	HUEXBOLSEXKXEK-WDEREUQCSA-N	0	0	342.425	-0.480	10	30		EBEERN
CC(C)(C)n1cnc(NC(=O)NC[C@H](O)CN2CCOCC2)n1	ZINC000329761658	545745787	/nfs/dbraw/zinc/74/57/87/545745787.db2.gz	RRXYAKWXRMHFHW-NSHDSACASA-N	0	0	326.401	0.052	10	30		EBEERN
Cn1cc([C@H]2[C@@H](C(=O)N3CCN(CC#N)CC3)CCC(=O)N2C)cn1	ZINC000408248559	376437372	/nfs/dbraw/zinc/43/73/72/376437372.db2.gz	GKTMPJQWPMZIND-HOCLYGCPSA-N	0	0	344.419	-0.003	10	30		EBEERN
N#CC1(CS(=O)(=O)N2CCN(c3ccc4nncn4n3)CC2)CC1	ZINC000165379351	377394462	/nfs/dbraw/zinc/39/44/62/377394462.db2.gz	XXWJCMMGSYCUSE-UHFFFAOYSA-N	0	0	347.404	-0.120	10	30		EBEERN
C=CC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c1nc(N)nc2Cl	ZINC000095616891	218446272	/nfs/dbraw/zinc/44/62/72/218446272.db2.gz	SCDBSUXKSXWETL-VHQAPHLWSA-N	0	0	341.755	-0.380	10	30		EBEERN
O=C([C@@H]1CCCO1)N1CCN(C([O-])=[NH+][C@@H]2CCc3ncnn3C2)CC1	ZINC000329413518	381598133	/nfs/dbraw/zinc/59/81/33/381598133.db2.gz	FLNUXFVNQSETKZ-OLZOCXBDSA-N	0	0	348.407	-0.170	10	30		EBEERN
CS(=O)(=O)[C@H]1CCCN(C([O-])=[NH+][C@H]2COC[C@H]2n2ccnn2)C1	ZINC000329477367	381600017	/nfs/dbraw/zinc/60/00/17/381600017.db2.gz	OGGGDMRBWMWIFP-SDDRHHMPSA-N	0	0	343.409	-0.359	10	30		EBEERN
CN1C[C@@H](NC(=O)[C@@H]2CC[C@H](C(=O)N3CCOCC3)O2)CCC1=O	ZINC000329248587	381591085	/nfs/dbraw/zinc/59/10/85/381591085.db2.gz	WRKVHTYRTAZJKZ-RWMBFGLXSA-N	0	0	339.392	-0.030	10	30		EBEERN
CO[C@H]1C[C@H](C(=O)N[C@H]2CCCN(C)C2=O)N(S(C)(=O)=O)C1	ZINC000329881119	381698963	/nfs/dbraw/zinc/69/89/63/381698963.db2.gz	OBPDSEBNYLLPEE-GARJFASQSA-N	0	0	333.410	-0.387	10	30		EBEERN
N#Cc1cc(F)ccc1NC(=O)C(=O)NC[C@H]1CN2CCN1CC2	ZINC000178957812	154123568	/nfs/dbraw/zinc/12/35/68/154123568.db2.gz	PNPHFXVIFCZWGJ-ZDUSSCGKSA-N	0	0	331.351	-0.248	10	30		EBEERN
CS(=O)(=O)N1CCCN(C([O-])=[NH+][C@H]2CCc3ncnn3C2)CC1	ZINC000329425421	545738853	/nfs/dbraw/zinc/73/88/53/545738853.db2.gz	IVEYHSRDJUTGFS-NSHDSACASA-N	0	0	342.425	-0.526	10	30		EBEERN
CO[C@@H]1COC[C@H]1n1cc(CNC(=O)N2CCO[C@@H](C)C2)nn1	ZINC000329709546	545745286	/nfs/dbraw/zinc/74/52/86/545745286.db2.gz	LQENMEALYUJNKU-CYZMBNFOSA-N	0	0	325.369	-0.001	10	30		EBEERN
C#CCN1CCN(C(=O)[C@H]2CCCN2S(=O)(=O)CCC)CC1	ZINC000195336267	649982889	/nfs/dbraw/zinc/98/28/89/649982889.db2.gz	BNSXBKKCKBXCCV-CQSZACIVSA-N	0	0	327.450	-0.032	10	30		EBEERN
CCCCCCCCC(=O)N(C)C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO	ZINC000100056649	219090189	/nfs/dbraw/zinc/09/01/89/219090189.db2.gz	GCRLIVCNZWDCDE-CLWVCHIJSA-N	0	0	335.441	-0.369	10	30		EBEERN
CC(=O)N(O)CCC[C@H]1NC(=O)[C@H](CCCN(O)C(C)=O)NC1=O	ZINC000013515863	375973362	/nfs/dbraw/zinc/97/33/62/375973362.db2.gz	PUWVNTVQJFSBDH-TXEJJXNPSA-N	0	0	344.368	-0.995	10	30		EBEERN
C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)[C@H]1CC(=O)N(C)C1	ZINC000247467934	376439549	/nfs/dbraw/zinc/43/95/49/376439549.db2.gz	UZBHULNLCNDCBZ-RYUDHWBXSA-N	0	0	328.376	-0.136	10	30		EBEERN
CNS(=O)(=O)NCC(=O)N1CCC[C@@]2(CCCCO2)[C@H]1C#N	ZINC000408460090	376741492	/nfs/dbraw/zinc/74/14/92/376741492.db2.gz	LLBJHCRKKVSKJE-YPMHNXCESA-N	0	0	330.410	-0.506	10	30		EBEERN
N#C[C@H]1CN(C(=O)[C@@H]2CCC[C@H]2C(=O)N2CCO[C@H](C#N)C2)CCO1	ZINC000328794973	380811508	/nfs/dbraw/zinc/81/15/08/380811508.db2.gz	BULZINIDHSYFGN-LXTVHRRPSA-N	0	0	346.387	-0.095	10	30		EBEERN
N#C[C@@H]1CN(C(=O)[C@@H]2CCC[C@H]2C(=O)N2CCO[C@H](C#N)C2)CCO1	ZINC000328794972	380811858	/nfs/dbraw/zinc/81/18/58/380811858.db2.gz	BULZINIDHSYFGN-KBUPBQIOSA-N	0	0	346.387	-0.095	10	30		EBEERN
CN1CCO[C@@H]2CCN(C(=O)NCCC(=O)N3CCOCC3)C[C@@H]21	ZINC000328895794	380816216	/nfs/dbraw/zinc/81/62/16/380816216.db2.gz	VKGAUTYVRAPEHK-UONOGXRCSA-N	0	0	340.424	-0.446	10	30		EBEERN
CO[C@H]1C[C@@H](C(=O)N2CCCC2)N(C(=O)N[C@H]2CC(=O)N(C)C2)C1	ZINC000329101311	381583153	/nfs/dbraw/zinc/58/31/53/381583153.db2.gz	ZSIYWDAWEJDHBJ-AVGNSLFASA-N	0	0	338.408	-0.157	10	30		EBEERN
C[C@H]1CN(C(=O)NCCN2CCCS2(=O)=O)CCS1(=O)=O	ZINC000329468403	381600950	/nfs/dbraw/zinc/60/09/50/381600950.db2.gz	WWARJASLMRDEDT-JTQLQIEISA-N	0	0	339.439	-0.945	10	30		EBEERN
Cn1cc(CN2CCN(C(=O)NC[C@H]3CN(C)CCO3)CC2)cn1	ZINC000329192594	381585387	/nfs/dbraw/zinc/58/53/87/381585387.db2.gz	SXTZRJWWRHXRKJ-HNNXBMFYSA-N	0	0	336.440	-0.218	10	30		EBEERN
CCN(C([O-])=[NH+][C@H]1COC[C@H]1n1ccnn1)[C@@H]1CCS(=O)(=O)C1	ZINC000329377478	381594676	/nfs/dbraw/zinc/59/46/76/381594676.db2.gz	MBVQMECIUJKRHY-GRYCIOLGSA-N	0	0	343.409	-0.359	10	30		EBEERN
Cc1nc([C@H]2CN(C(=O)NCCN3CCNC(=O)C3)CCO2)no1	ZINC000329710642	381671090	/nfs/dbraw/zinc/67/10/90/381671090.db2.gz	NUZNPLDUYAFOGA-LLVKDONJSA-N	0	0	338.368	-0.063	10	30		EBEERN
CO[C@H]1C[C@H](C(=O)N2CCSC[C@H]2C#N)N(S(C)(=O)=O)C1	ZINC000333084116	381887240	/nfs/dbraw/zinc/88/72/40/381887240.db2.gz	GDWCSHUSAXSMOF-OUAUKWLOSA-N	0	0	333.435	-0.497	10	30		EBEERN
CC(C)N1C(=O)N[C@@H]2CN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC[C@@H]21	ZINC000284493511	275624306	/nfs/dbraw/zinc/62/43/06/275624306.db2.gz	GOAQCURLXGIGTE-NEPJUHHUSA-N	0	0	346.391	-0.663	10	30		EBEERN
C[C@@H]1C[C@@H]1NC(=O)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1	ZINC000328817326	545704047	/nfs/dbraw/zinc/70/40/47/545704047.db2.gz	DAZQIFLXNOESRB-OLZOCXBDSA-N	0	0	345.469	-0.581	10	30		EBEERN
C[C@H](CNC(=O)N1CCOC[C@@H]1c1ncnn1C)N1CCOCC1	ZINC000328893138	545706547	/nfs/dbraw/zinc/70/65/47/545706547.db2.gz	UHPRWLASZWAUIC-CHWSQXEVSA-N	0	0	338.412	-0.177	10	30		EBEERN
C[C@@H](CNC(=O)N1CC[C@H]2[C@@H](C1)NC(=O)N2C)N1CCOCC1	ZINC000329028263	545717519	/nfs/dbraw/zinc/71/75/19/545717519.db2.gz	KMKAQFYWWDLTST-XQQFMLRXSA-N	0	0	325.413	-0.077	10	30		EBEERN
Cn1cc(N2CC[C@H](NC(=O)N[C@H]3CCc4ncnn4C3)C2=O)cn1	ZINC000329568088	545741496	/nfs/dbraw/zinc/74/14/96/545741496.db2.gz	PJDIILGGSQJBJQ-JQWIXIFHSA-N	0	0	344.379	-0.365	10	30		EBEERN