smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)c1ccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1	ZINC000013690528	522162880	/nfs/dbraw/zinc/16/28/80/522162880.db2.gz	YLFZKROVDUNUJW-LJQANCHMSA-N	1	0	440.500	2.343	50	30		IEEARO
Cn1c(=O)oc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3ccco3)ccc21	ZINC000020676839	524055012	/nfs/dbraw/zinc/05/50/12/524055012.db2.gz	QYTNAIOYLUPUOY-GOSISDBHSA-N	1	0	425.441	2.255	50	30		IEEARO
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@@H+]2CCC[C@@H]2c2cccs2)CC1	ZINC000012682019	526748834	/nfs/dbraw/zinc/74/88/34/526748834.db2.gz	NEUYQHWBXLJJAY-GOSISDBHSA-N	1	0	444.582	2.290	50	30		IEEARO
NC(=[NH2+])NN=C1C(=O)N(C2CCCCCCC2)C(=O)C1C(=O)NC1CCCCCCC1	ZINC000005494841	556056504	/nfs/dbraw/zinc/05/65/04/556056504.db2.gz	SAGABTFLQRFBNN-XUOUEFSESA-N	1	0	432.569	2.152	50	30		IEEARO
C=CCn1c2ccccc2n(Cc2ccc(C(=O)NCC[NH+](CC)CC)cc2)c(=O)c1=O	ZINC000032977978	556600653	/nfs/dbraw/zinc/60/06/53/556600653.db2.gz	DFGCRKXHENTZGK-UHFFFAOYSA-N	1	0	434.540	2.469	50	30		IEEARO
COc1ccc(-c2nc(C#N)c(NCC[NH+](C)C)o2)cc1S(=O)(=O)N1CCCCC1	ZINC000013727849	556719915	/nfs/dbraw/zinc/71/99/15/556719915.db2.gz	CIGZCVRNOIQAEZ-UHFFFAOYSA-N	1	0	433.534	2.370	50	30		IEEARO
COc1c2c(cc3c1[C@H](C(=O)Nc1c(C)cccc1C)[N@+](C)(CC(N)=O)CC3)OCO2	ZINC000247662619	557202684	/nfs/dbraw/zinc/20/26/84/557202684.db2.gz	UGMRBKGFAYAQRO-IBVKSMDESA-O	1	0	426.493	2.209	50	30	biogenic	IEEARO
Nc1n(CCN2CCOCC2)c2ccccc2[n+]1CC(=O)c1ccc(Br)cc1	ZINC000025693396	557222305	/nfs/dbraw/zinc/22/23/05/557222305.db2.gz	YHQAMDJWKKUYNE-UHFFFAOYSA-O	1	0	444.353	2.489	50	30		IEEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CC[NH2+]CC3)[C@@H]2c2ccc(F)cc2)cc1	ZINC000102436578	557322611	/nfs/dbraw/zinc/32/26/11/557322611.db2.gz	GXAHLTACYSKRLY-JBCNATCCSA-N	1	0	439.487	2.161	50	30		IEEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccnc2)cc1OC	ZINC000102505178	557339591	/nfs/dbraw/zinc/33/95/91/557339591.db2.gz	XMCVEFJSELXDDQ-YDJIHCHBSA-N	1	0	425.485	2.472	50	30		IEEARO
COc1ccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CC[NH+](C)C)cc1OC	ZINC000102741021	557375904	/nfs/dbraw/zinc/37/59/04/557375904.db2.gz	LXTLCSAGVIJNRW-LFVOPCPISA-N	1	0	428.489	2.027	50	30		IEEARO
Cn1c(=O)oc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3ccco3)ccc21	ZINC000102752348	557383197	/nfs/dbraw/zinc/38/31/97/557383197.db2.gz	GHMQEGOILWXBOC-SELCWUDQSA-N	1	0	425.441	2.098	50	30		IEEARO
COc1ccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC	ZINC000102753042	557383469	/nfs/dbraw/zinc/38/34/69/557383469.db2.gz	CECOLDDMQOYYJH-YDJIHCHBSA-N	1	0	442.516	2.417	50	30		IEEARO
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccco2)c1C	ZINC000102859847	557399880	/nfs/dbraw/zinc/39/98/80/557399880.db2.gz	GKYVWSTVHQVPLG-CQGUWYRNSA-N	1	0	429.473	2.385	50	30		IEEARO
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccco2)c1C	ZINC000102929920	557413705	/nfs/dbraw/zinc/41/37/05/557413705.db2.gz	HGZTWEKBLIAURB-BDBAMQCISA-N	1	0	429.473	2.385	50	30		IEEARO
C#CCN1c2ccccc2[C@@]2([NH2+][C@H](CCSC)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]32)C1=O	ZINC000103013862	557416363	/nfs/dbraw/zinc/41/63/63/557416363.db2.gz	NIBUEQGREKBPNM-JKPKGCNWSA-N	1	0	445.544	2.392	50	30		IEEARO
C[N+](C)(CCN1C(=O)[C@H]2[C@H](C1=O)[C@@H](c1ccccc1)C=C[C@H]2c1ccccc1)CC(N)=O	ZINC000104754837	557460760	/nfs/dbraw/zinc/46/07/60/557460760.db2.gz	NKQOYDGTAIUCLY-CBJLPSGESA-O	1	0	432.544	2.287	50	30		IEEARO
C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@H]([NH2+]CC(C)(C)N1CCOCC1)C2	ZINC000023354223	568859605	/nfs/dbraw/zinc/85/96/05/568859605.db2.gz	RIGZJILWSBNECL-IBGZPJMESA-N	1	0	429.609	2.253	50	30		IEEARO
C=CCn1c(N2CC[NH+](Cc3cccc4ccccc43)CC2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000020052266	569332856	/nfs/dbraw/zinc/33/28/56/569332856.db2.gz	FHIRLRIZQRWESI-UHFFFAOYSA-N	1	0	430.512	2.085	50	30		IEEARO
C[NH+]1CCN(C[C@H](NC(=O)C(=O)Nc2ccc(Cl)c(C#N)c2)c2ccccc2)CC1	ZINC000095455040	569368560	/nfs/dbraw/zinc/36/85/60/569368560.db2.gz	QFCADELXHHLMNN-FQEVSTJZSA-N	1	0	425.920	2.255	50	30		IEEARO
C#CCOC[C@H](O)C[N@@H+](CCCOC)Cc1c(-c2ccccc2)noc1N1CCOCC1	ZINC000036150990	518309091	/nfs/dbraw/zinc/30/90/91/518309091.db2.gz	RJNGKOHNQIMPDN-OAQYLSRUSA-N	1	0	443.544	2.027	50	30		IEEARO
CC1(C)CC(NC(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)CC(C)(C)[NH2+]1	ZINC000012933214	520281772	/nfs/dbraw/zinc/28/17/72/520281772.db2.gz	JJUXVRSNACIDPC-UHFFFAOYSA-N	1	0	432.590	2.384	50	30		IEEARO
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C)o2)c1C	ZINC000013127327	524021569	/nfs/dbraw/zinc/02/15/69/524021569.db2.gz	NAYPBJDDECDHGK-SFHVURJKSA-N	1	0	429.473	2.459	50	30		IEEARO
O=C(CCC1CCN(C(=O)CN2CC(=O)[O+]=N2)CC1)N1CCC(Cc2ccccc2)CC1	ZINC000014979147	526408122	/nfs/dbraw/zinc/40/81/22/526408122.db2.gz	QOJDZNOMCQBNSV-UHFFFAOYSA-O	1	0	441.552	2.168	50	30		IEEARO
Cn1cc[n+](C2=C(NS(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)c1	ZINC000013810351	527333487	/nfs/dbraw/zinc/33/34/87/527333487.db2.gz	KXNUAQVGRMHPRT-UHFFFAOYSA-O	1	0	428.877	2.192	50	30		IEEARO
C=CCC[C@H](O)C[NH+]1CCN(Cc2nc(C(=O)NCCc3ccccc3OC)co2)CC1	ZINC000034677597	555796024	/nfs/dbraw/zinc/79/60/24/555796024.db2.gz	HTSHQTVAOBHCLR-FQEVSTJZSA-N	1	0	442.560	2.100	50	30		IEEARO
COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CC[NH+](C)C)cc1	ZINC000008737839	556204805	/nfs/dbraw/zinc/20/48/05/556204805.db2.gz	VEDPXVPGSCTSMK-JBCNATCCSA-N	1	0	438.480	2.450	50	30		IEEARO
COc1ccc([C@@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CC[NH+](C)C)cc1OC	ZINC000013725050	556719404	/nfs/dbraw/zinc/71/94/04/556719404.db2.gz	GYLALTIDJHDTON-HXUWFJFHSA-N	1	0	442.516	2.194	50	30		IEEARO
CC(=O)Nc1ccc(S(=O)(=O)N2CCC([NH2+]Cc3cc(C#N)n(C)c3C)CC2)cc1	ZINC000048363603	557074729	/nfs/dbraw/zinc/07/47/29/557074729.db2.gz	KCQUATIQBYLUTL-UHFFFAOYSA-N	1	0	429.546	2.107	50	30		IEEARO
COc1cccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CC[NH+](C)C)c1OC	ZINC000102744286	557377035	/nfs/dbraw/zinc/37/70/35/557377035.db2.gz	SNRROIZPINBLII-SELCWUDQSA-N	1	0	428.489	2.027	50	30		IEEARO
COC(=O)c1ccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1	ZINC000102737871	557379841	/nfs/dbraw/zinc/37/98/41/557379841.db2.gz	ZULSJJIJRIHOCA-LFVOPCPISA-N	1	0	440.500	2.187	50	30		IEEARO
COc1ccc([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC	ZINC000102930362	557414014	/nfs/dbraw/zinc/41/40/14/557414014.db2.gz	IDCSARZPTDJXQC-YDJIHCHBSA-N	1	0	425.485	2.472	50	30		IEEARO
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccncc2)c1C	ZINC000004039384	562941313	/nfs/dbraw/zinc/94/13/13/562941313.db2.gz	WWGCOWUUSPGSLG-IBGZPJMESA-N	1	0	440.500	2.343	50	30		IEEARO
C=CCN1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2CCN(C)CC2)SC1=S	ZINC000026688449	568906866	/nfs/dbraw/zinc/90/68/66/568906866.db2.gz	NIJNVBDCJXZAMS-DTQAZKPQSA-N	1	0	441.582	2.142	50	30		IEEARO
COc1ccc(C(=[NH2+])NOC(=O)[C@H](CCSC)N2C(=O)c3ccccc3C2=O)cc1	ZINC000252509299	569288193	/nfs/dbraw/zinc/28/81/93/569288193.db2.gz	YKDKKPMIJPFANT-KRWDZBQOSA-N	1	0	427.482	2.277	50	30		IEEARO
CN(C1CC[NH+](C)CC1)S(=O)(=O)c1ccc(NC(=O)COc2ccc(C#N)cc2)cc1	ZINC000013040819	569307570	/nfs/dbraw/zinc/30/75/70/569307570.db2.gz	BVOQUVYDXIHKDO-UHFFFAOYSA-N	1	0	442.541	2.290	50	30		IEEARO
N#Cc1ccc(C[N+]2(C[C@H](O)COC[C@@H]3COc4ccccc4O3)CCOCC2)cc1	ZINC000003169755	569441138	/nfs/dbraw/zinc/44/11/38/569441138.db2.gz	RROUJLJBFJVDRL-FCHUYYIVSA-N	1	0	425.505	2.123	50	30		IEEARO
CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(C)o1)=C(O)C(=O)N2CCC[NH+](C)C	ZINC000009373943	569527154	/nfs/dbraw/zinc/52/71/54/569527154.db2.gz	GGPFWLNFKLUGBE-BOAGOGTPSA-N	1	0	437.496	2.482	50	30		IEEARO
Cc1cc(=O)n2c3ccccc3n(C[C@@H](O)C[NH+]3CCN(c4ccccn4)CC3)c2c1C#N	ZINC000009410364	132315982	/nfs/dbraw/zinc/31/59/82/132315982.db2.gz	JFEKLNOZSBJUIG-IBGZPJMESA-N	1	0	442.523	2.012	50	30		IEEARO
C=CCN1C2=C(C(=O)N(CC[NH+](CC)CC)C2)[C@@H](c2cc(OC)cc(OC)c2)NC1=O	ZINC000004345036	518855858	/nfs/dbraw/zinc/85/58/58/518855858.db2.gz	PVNWCGVVVXVCIZ-OAQYLSRUSA-N	1	0	428.533	2.394	50	30		IEEARO
C=CCn1c(N)cc(=O)nc1SCC(=O)N1CC[NH+](C23CC4CC(CC(C4)C2)C3)CC1	ZINC000012363672	519192914	/nfs/dbraw/zinc/19/29/14/519192914.db2.gz	XFJQJRDOGGASIG-UHFFFAOYSA-N	1	0	443.617	2.217	50	30		IEEARO
CCn1nc(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@H]2c2cnn(C)c2C)c1C	ZINC000020606193	520658424	/nfs/dbraw/zinc/65/84/24/520658424.db2.gz	QHYXBZBGLJAEPD-FQEVSTJZSA-N	1	0	442.564	2.482	50	30		IEEARO
C[NH+](C)CC(C)(C)CNC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	ZINC000013637629	524045438	/nfs/dbraw/zinc/04/54/38/524045438.db2.gz	DHLMQPVZVBKXKT-UHFFFAOYSA-N	1	0	449.042	2.456	50	30		IEEARO
CC1CCC2(CC1)NC(=O)N(CC(=O)N1CCC[N@H+](Cc3ccc(C#N)cc3)CC1)C2=O	ZINC000072291462	556487365	/nfs/dbraw/zinc/48/73/65/556487365.db2.gz	LKBHRTHVWZRDRO-UHFFFAOYSA-N	1	0	437.544	2.093	50	30		IEEARO
C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(OCC(N)=O)cc1	ZINC000020135485	556988366	/nfs/dbraw/zinc/98/83/66/556988366.db2.gz	IDXLDVKGCNEHIM-LJQANCHMSA-N	1	0	443.525	2.142	50	30		IEEARO
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccco2)c1	ZINC000102498694	557336597	/nfs/dbraw/zinc/33/65/97/557336597.db2.gz	BXLMHOFNMMDNHX-NHFXJNLRSA-N	1	0	426.469	2.432	50	30		IEEARO
COc1ccc(OC)c([C@@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CC[NH+](C)C)c1	ZINC000102741221	557375849	/nfs/dbraw/zinc/37/58/49/557375849.db2.gz	JVJIUFKPEUHREJ-YDJIHCHBSA-N	1	0	440.500	2.094	50	30		IEEARO
COc1ccc([C@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CC[NH+](C)C)cc1OC	ZINC000102746410	557378548	/nfs/dbraw/zinc/37/85/48/557378548.db2.gz	HBZIAYRICOFCSG-NHFXJNLRSA-N	1	0	440.500	2.094	50	30		IEEARO
COc1ccc(OC)c([C@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CC[NH+](C)C)c1	ZINC000102751796	557383154	/nfs/dbraw/zinc/38/31/54/557383154.db2.gz	FJDLDDGPYCZDBQ-NHFXJNLRSA-N	1	0	442.516	2.037	50	30		IEEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccncc2)c(OC)c1	ZINC000102754733	557383859	/nfs/dbraw/zinc/38/38/59/557383859.db2.gz	IORYZZNFUQWADR-NHFXJNLRSA-N	1	0	425.485	2.472	50	30		IEEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccccn2)cc1OC	ZINC000005799803	557849038	/nfs/dbraw/zinc/84/90/38/557849038.db2.gz	CMVBMKWWKNIIOC-YDJIHCHBSA-N	1	0	425.485	2.472	50	30		IEEARO
Cc1[nH][n+]([C@H]2CCS(=O)(=O)C2)c(C)c1C=C1SC(=O)N=C1Nc1ccc(F)cc1	ZINC000334159130	568751123	/nfs/dbraw/zinc/75/11/23/568751123.db2.gz	AVTVXVCRPPWKBQ-MBBOSUJBSA-P	1	0	436.534	2.011	50	30		IEEARO
CCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CC[NH+](CC)CC2)SC1=S	ZINC000002255905	132250243	/nfs/dbraw/zinc/25/02/43/132250243.db2.gz	IWLPHXNGRGBGJQ-ATVHPVEESA-N	1	0	445.614	2.319	50	30		IEEARO
Cn1c(=O)oc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3cccnc3)ccc21	ZINC000013691273	524055061	/nfs/dbraw/zinc/05/50/61/524055061.db2.gz	JBWROLBQKOSEDU-LJQANCHMSA-N	1	0	436.468	2.057	50	30		IEEARO
COc1ccc(OC)c([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CC[NH+](C)C)c1	ZINC000013693344	524909923	/nfs/dbraw/zinc/90/99/23/524909923.db2.gz	QWISQCVUQBFICT-IBGZPJMESA-N	1	0	428.489	2.184	50	30		IEEARO
COc1ccc(OC)c([C@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CC[NH+](C)C)c1	ZINC000013735303	524910618	/nfs/dbraw/zinc/91/06/18/524910618.db2.gz	VZJOTNGNSRHIMA-FQEVSTJZSA-N	1	0	440.500	2.251	50	30		IEEARO
COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CC[NH+](C)C)cc1	ZINC000008737840	556204816	/nfs/dbraw/zinc/20/48/16/556204816.db2.gz	VEDPXVPGSCTSMK-MRJHHRETSA-N	1	0	438.480	2.450	50	30		IEEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccncc2)cc1OC	ZINC000005489575	556818390	/nfs/dbraw/zinc/81/83/90/556818390.db2.gz	AYIGDRBDFIOULK-YDJIHCHBSA-N	1	0	425.485	2.472	50	30		IEEARO
CN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(F)cc1)=C(O)C(=O)N2CCC[NH+](C)C	ZINC000024147148	557138546	/nfs/dbraw/zinc/13/85/46/557138546.db2.gz	GBMLRWOSUNHAIZ-DEOSSOPVSA-N	1	0	437.471	2.486	50	30		IEEARO
CCCCCCCCN1C(=O)C(=C(C)NCCC[NH+]2CCN(C)CC2)C(=O)NC1=S	ZINC000102159998	557312925	/nfs/dbraw/zinc/31/29/25/557312925.db2.gz	ZBLDRXJSADRBRK-HNENSFHCSA-N	1	0	437.654	2.091	50	30		IEEARO
COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CC[NH+](C)C)c1	ZINC000102732942	557372240	/nfs/dbraw/zinc/37/22/40/557372240.db2.gz	VSMIDZVEFSJVQX-JBCNATCCSA-N	1	0	438.480	2.450	50	30		IEEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccnc2)c(OC)c1	ZINC000102749270	557379108	/nfs/dbraw/zinc/37/91/08/557379108.db2.gz	GBANWBKIGUJLBC-NHFXJNLRSA-N	1	0	425.485	2.472	50	30		IEEARO
COc1cccc([C@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCC[NH+](C)C)c1	ZINC000102751686	557382851	/nfs/dbraw/zinc/38/28/51/557382851.db2.gz	AMXZOFBSVJWCMC-NHFXJNLRSA-N	1	0	426.517	2.419	50	30		IEEARO
COc1ccccc1[C@@H]1C(C(=O)c2c(C)nn(C)c2C)=C(O)C(=O)N1CCC[NH+](C)C	ZINC000102752686	557383542	/nfs/dbraw/zinc/38/35/42/557383542.db2.gz	VELKAUBCTFNVNE-YDJIHCHBSA-N	1	0	426.517	2.419	50	30		IEEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccncc2)c(OC)c1	ZINC000102754731	557383805	/nfs/dbraw/zinc/38/38/05/557383805.db2.gz	IORYZZNFUQWADR-YDJIHCHBSA-N	1	0	425.485	2.472	50	30		IEEARO
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H]([NH2+]Cc1cccc(OC)c1OC)C2	ZINC000014749244	568827006	/nfs/dbraw/zinc/82/70/06/568827006.db2.gz	AGQICXHDPQBDLY-GOSISDBHSA-N	1	0	440.544	2.206	50	30		IEEARO
Cn1cc(C[NH+]2CCC(N3C[C@H](COc4ccc(F)cc4)OCC3=O)CC2)cc1C#N	ZINC000299784745	569284334	/nfs/dbraw/zinc/28/43/34/569284334.db2.gz	QFJVNWFIBKVNSL-JOCHJYFZSA-N	1	0	426.492	2.307	50	30		IEEARO
COCC[N@H+](C)CCN1C[C@H](NC(=O)c2cnn(-c3cccc(Cl)c3)c2C)CC1=O	ZINC000328591884	569317064	/nfs/dbraw/zinc/31/70/64/569317064.db2.gz	JRVFHXNFHACGRO-QGZVFWFLSA-N	1	0	433.940	2.318	50	30		IEEARO
C[NH+]1CCN(C[C@@H](NC(=O)C(=O)Nc2ccc(Cl)c(C#N)c2)c2ccccc2)CC1	ZINC000095455041	569368501	/nfs/dbraw/zinc/36/85/01/569368501.db2.gz	QFCADELXHHLMNN-HXUWFJFHSA-N	1	0	425.920	2.255	50	30		IEEARO
COc1ccccc1[C@@H]1C(C(=O)c2ccc3c(c2)OCCO3)=C(O)C(=O)N1CC[NH+](C)C	ZINC000009312535	569521881	/nfs/dbraw/zinc/52/18/81/569521881.db2.gz	IPKUMHKOJARVEQ-JBCNATCCSA-N	1	0	438.480	2.450	50	30		IEEARO
C#CCOC[C@@H](O)C[N@@H+](Cc1c(-c2ccccc2)noc1N1CCOCC1)CC1CC1	ZINC000036314006	518302039	/nfs/dbraw/zinc/30/20/39/518302039.db2.gz	VESASOCBQNUBOK-NRFANRHFSA-N	1	0	425.529	2.401	50	30		IEEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CC[NH2+]CC3)[C@H]2c2ccc(F)cc2)cc1	ZINC000102436572	523373162	/nfs/dbraw/zinc/37/31/62/523373162.db2.gz	GXAHLTACYSKRLY-MRJHHRETSA-N	1	0	439.487	2.161	50	30		IEEARO
Cn1c(=O)oc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@H]3c3ccccn3)ccc21	ZINC000020677616	524055003	/nfs/dbraw/zinc/05/50/03/524055003.db2.gz	LNUHMZQFMUANRZ-IBGZPJMESA-N	1	0	436.468	2.057	50	30		IEEARO
COc1ccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CC[NH+](C)C)cc1OC	ZINC000013688785	525387972	/nfs/dbraw/zinc/38/79/72/525387972.db2.gz	DFOOBBUFFLXJIF-IBGZPJMESA-N	1	0	428.489	2.184	50	30		IEEARO
C=CCNC(=O)N1CCc2nc(N3CC[NH+](C4CCCCC4)CC3)nc(N(C)C)c2C1	ZINC000034676910	555795075	/nfs/dbraw/zinc/79/50/75/555795075.db2.gz	CUPOAOFGQAWYIL-UHFFFAOYSA-N	1	0	427.597	2.251	50	30		IEEARO
CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](/[NH+]=C/N3CCCCCC3)[C@H]2SC1(C)C	ZINC000004214799	555976631	/nfs/dbraw/zinc/97/66/31/555976631.db2.gz	NPGNOVNWUSPMDP-UTEPHESZSA-N	1	0	439.578	2.412	50	30	world	IEEARO
COc1cccc([C@@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CC[NH+](C)C)c1OC	ZINC000013724383	556719324	/nfs/dbraw/zinc/71/93/24/556719324.db2.gz	UFYGVMJAGQXQLJ-LJQANCHMSA-N	1	0	442.516	2.194	50	30		IEEARO
COc1ccc(OC)c([C@@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CC[NH+](C)C)c1	ZINC000013735306	556721880	/nfs/dbraw/zinc/72/18/80/556721880.db2.gz	VZJOTNGNSRHIMA-HXUWFJFHSA-N	1	0	440.500	2.251	50	30		IEEARO
C[N+](C)(CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccccc1)C=C[C@H]2c1ccccc1)CC(N)=O	ZINC000100091648	557265668	/nfs/dbraw/zinc/26/56/68/557265668.db2.gz	NKQOYDGTAIUCLY-COSOUPRKSA-O	1	0	432.544	2.287	50	30		IEEARO
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCC[NH+](C)C)c1	ZINC000102495951	557335753	/nfs/dbraw/zinc/33/57/53/557335753.db2.gz	KQGFZMVGADOEEK-YDJIHCHBSA-N	1	0	425.485	2.472	50	30		IEEARO
COc1ccc(OC)c([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCC[NH+](C)C)c1	ZINC000102735863	557373291	/nfs/dbraw/zinc/37/32/91/557373291.db2.gz	YTJKWDBXXUPMNZ-YDJIHCHBSA-N	1	0	442.516	2.417	50	30		IEEARO
COc1ccc([C@@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CC[NH+](C)C)cc1OC	ZINC000102750307	557382532	/nfs/dbraw/zinc/38/25/32/557382532.db2.gz	VRKKDGPQJOTHSR-YDJIHCHBSA-N	1	0	442.516	2.037	50	30		IEEARO
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccnc2)c1C	ZINC000102865308	557404488	/nfs/dbraw/zinc/40/44/88/557404488.db2.gz	RKNKUMHUEZQFGF-WENBPLFZSA-N	1	0	440.500	2.187	50	30		IEEARO
COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CC[NH2+]CCO)cc1OC	ZINC000025180101	557529057	/nfs/dbraw/zinc/52/90/57/557529057.db2.gz	YAIJVSRKSKBQIQ-NRFANRHFSA-N	1	0	440.496	2.172	50	30		IEEARO
C=C(C)Cn1c(N2CC[NH+](Cc3cccc4ccccc43)CC2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000020052269	568855579	/nfs/dbraw/zinc/85/55/79/568855579.db2.gz	FMSNXOABFCRVFQ-UHFFFAOYSA-N	1	0	444.539	2.475	50	30		IEEARO
COCC[N@H+](C)CCN1C[C@@H](NC(=O)c2cnn(-c3cccc(Cl)c3)c2C)CC1=O	ZINC000328591883	569317031	/nfs/dbraw/zinc/31/70/31/569317031.db2.gz	JRVFHXNFHACGRO-KRWDZBQOSA-N	1	0	433.940	2.318	50	30		IEEARO
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccnc2)c1C	ZINC000009232763	569513748	/nfs/dbraw/zinc/51/37/48/569513748.db2.gz	BVTCUCSVXXWDQX-IBGZPJMESA-N	1	0	440.500	2.343	50	30	biogenic	IEEARO
CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(C)o1)=C(O)C(=O)N2CCC[NH+](C)C	ZINC000009373942	569527138	/nfs/dbraw/zinc/52/71/38/569527138.db2.gz	GGPFWLNFKLUGBE-ICDFRGRZSA-N	1	0	437.496	2.482	50	30		IEEARO
Cc1cc(=O)n2c3ccccc3n(C[C@H](O)C[NH+]3CCN(c4ccccn4)CC3)c2c1C#N	ZINC000009410973	132316085	/nfs/dbraw/zinc/31/60/85/132316085.db2.gz	JFEKLNOZSBJUIG-LJQANCHMSA-N	1	0	442.523	2.012	50	30		IEEARO
C#CCOC[C@@H](O)C[N@@H+](CCOC)Cc1c(-c2ccccc2)noc1N1CCSCC1	ZINC000036249943	518300606	/nfs/dbraw/zinc/30/06/06/518300606.db2.gz	HKQOIUFUIQMQQH-FQEVSTJZSA-N	1	0	445.585	2.354	50	30		IEEARO
C=CCn1c2ccccc2n(Cc2ccc(C(=O)NCC[NH+]3CCCC3)cc2)c(=O)c1=O	ZINC000033272777	519265888	/nfs/dbraw/zinc/26/58/88/519265888.db2.gz	WMXUZRMIYRGUIZ-UHFFFAOYSA-N	1	0	432.524	2.223	50	30		IEEARO
COc1c2c(cc3c1[C@@H](C(=O)Nc1c(C)cccc1C)[N@+](C)(CC(N)=O)CC3)OCO2	ZINC000247662617	521884575	/nfs/dbraw/zinc/88/45/75/521884575.db2.gz	UGMRBKGFAYAQRO-FNZWTVRRSA-O	1	0	426.493	2.209	50	30	biogenic	IEEARO
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C)o2)c1C	ZINC000013127326	524021333	/nfs/dbraw/zinc/02/13/33/524021333.db2.gz	NAYPBJDDECDHGK-GOSISDBHSA-N	1	0	429.473	2.459	50	30		IEEARO
COc1ccc(OC)c([C@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CC[NH+](C)C)c1	ZINC000013685881	524910371	/nfs/dbraw/zinc/91/03/71/524910371.db2.gz	BDGGRGWPZWPFPY-FQEVSTJZSA-N	1	0	442.516	2.194	50	30		IEEARO
COc1ccc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC	ZINC000102930366	525383150	/nfs/dbraw/zinc/38/31/50/525383150.db2.gz	IDCSARZPTDJXQC-NHFXJNLRSA-N	1	0	425.485	2.472	50	30		IEEARO
COc1ccc([C@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CC[NH+](C)C)cc1OC	ZINC000020677281	525391827	/nfs/dbraw/zinc/39/18/27/525391827.db2.gz	LXHYEKMUTULDLE-FQEVSTJZSA-N	1	0	440.500	2.251	50	30		IEEARO
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@@H+]2CCC[C@H]2c2cccs2)CC1	ZINC000012682025	526748990	/nfs/dbraw/zinc/74/89/90/526748990.db2.gz	NEUYQHWBXLJJAY-SFHVURJKSA-N	1	0	444.582	2.290	50	30		IEEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccncc2)cc1OC	ZINC000005489584	556818445	/nfs/dbraw/zinc/81/84/45/556818445.db2.gz	AYIGDRBDFIOULK-NHFXJNLRSA-N	1	0	425.485	2.472	50	30		IEEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CC[NH2+]CC3)[C@@H]2c2ccccc2F)cc1	ZINC000022924299	557048076	/nfs/dbraw/zinc/04/80/76/557048076.db2.gz	KNFMKWTZKKJDRA-OAQYLSRUSA-N	1	0	439.487	2.318	50	30		IEEARO
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccccc2)c1C	ZINC000102861711	557402245	/nfs/dbraw/zinc/40/22/45/557402245.db2.gz	XUMLHYPVHUKNGB-ZMESVYRVSA-N	1	0	425.485	2.401	50	30		IEEARO
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccs2)c1C	ZINC000102877699	557406699	/nfs/dbraw/zinc/40/66/99/557406699.db2.gz	XIBWHNFFLBYBGX-XMGGNUPJSA-N	1	0	431.514	2.463	50	30		IEEARO
COc1cccc([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCC[NH+](C)C)c1OC	ZINC000102931886	557413139	/nfs/dbraw/zinc/41/31/39/557413139.db2.gz	YLVGBXTXPQJODZ-LFVOPCPISA-N	1	0	425.485	2.472	50	30		IEEARO
C[N+](C)(CCN1C(=O)[C@H]2[C@@H](C1=O)[C@H](c1ccccc1)C=C[C@H]2c1ccccc1)CC(N)=O	ZINC000250853075	569157577	/nfs/dbraw/zinc/15/75/77/569157577.db2.gz	NKQOYDGTAIUCLY-HIGZBPRKSA-O	1	0	432.544	2.287	50	30		IEEARO
N#Cc1ccc(C[N+]2(C[C@H](O)COC[C@H]3COc4ccccc4O3)CCOCC2)cc1	ZINC000003169757	569441175	/nfs/dbraw/zinc/44/11/75/569441175.db2.gz	RROUJLJBFJVDRL-VXKWHMMOSA-N	1	0	425.505	2.123	50	30		IEEARO
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccnc2)c1C	ZINC000009274283	569518137	/nfs/dbraw/zinc/51/81/37/569518137.db2.gz	FKKYUGJQKCGONX-LJQANCHMSA-N	1	0	440.500	2.343	50	30		IEEARO
COCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[NH+](Cc2ccccc2)CC1	ZINC000061866613	523914856	/nfs/dbraw/zinc/91/48/56/523914856.db2.gz	XKCGJGRSBDZQGS-HXUWFJFHSA-N	1	0	444.539	2.322	50	30		IEEARO
C[NH+](C)C1(CNC(=O)C2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CCCCC1	ZINC000012813940	524035274	/nfs/dbraw/zinc/03/52/74/524035274.db2.gz	JAFZRBGTONEABR-UHFFFAOYSA-N	1	0	432.590	2.340	50	30		IEEARO
Cn1c(=O)oc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3ccccn3)ccc21	ZINC000020677620	524054749	/nfs/dbraw/zinc/05/47/49/524054749.db2.gz	LNUHMZQFMUANRZ-LJQANCHMSA-N	1	0	436.468	2.057	50	30		IEEARO
Cn1c(=O)oc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@H]3c3ccncc3)ccc21	ZINC000020676229	524054813	/nfs/dbraw/zinc/05/48/13/524054813.db2.gz	UGEYKWIJIMXCAZ-IBGZPJMESA-N	1	0	436.468	2.057	50	30		IEEARO
COc1cccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CC[NH+](C)C)c1OC	ZINC000013692587	524108231	/nfs/dbraw/zinc/10/82/31/524108231.db2.gz	MKZYPZFDBAQFDM-GOSISDBHSA-N	1	0	428.489	2.184	50	30		IEEARO
COc1cccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CC[NH+](C)C)c1OC	ZINC000013692586	524171473	/nfs/dbraw/zinc/17/14/73/524171473.db2.gz	MKZYPZFDBAQFDM-SFHVURJKSA-N	1	0	428.489	2.184	50	30		IEEARO
COc1ccc(OC)c([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CC[NH+](C)C)c1	ZINC000013693345	524891109	/nfs/dbraw/zinc/89/11/09/524891109.db2.gz	QWISQCVUQBFICT-LJQANCHMSA-N	1	0	428.489	2.184	50	30		IEEARO
C=CCN1C2=C(C(=O)N(CC[NH+](CC)CC)C2)[C@H](c2cc(OC)cc(OC)c2)NC1=O	ZINC000004345035	556408071	/nfs/dbraw/zinc/40/80/71/556408071.db2.gz	PVNWCGVVVXVCIZ-NRFANRHFSA-N	1	0	428.533	2.394	50	30		IEEARO
NC(=[NH2+])NN=C1C(=O)N(C2CCCCCCC2)C(=O)C1C(=O)NC1CCCCCCC1	ZINC000101920940	557296696	/nfs/dbraw/zinc/29/66/96/557296696.db2.gz	SAGABTFLQRFBNN-NGOJKJPPSA-N	1	0	432.569	2.152	50	30		IEEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CC[NH2+]CC3)[C@@H]2c2ccccc2F)cc1	ZINC000102701563	557365777	/nfs/dbraw/zinc/36/57/77/557365777.db2.gz	RKSGQGZYWUZBMR-JBCNATCCSA-N	1	0	439.487	2.161	50	30		IEEARO
COc1ccc(OC)c([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CC[NH+](C)C)c1	ZINC000102740875	557376017	/nfs/dbraw/zinc/37/60/17/557376017.db2.gz	DSICMSDCDKFJBU-LFVOPCPISA-N	1	0	428.489	2.027	50	30		IEEARO
COc1cccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CC[NH+](C)C)c1OC	ZINC000102744282	557377068	/nfs/dbraw/zinc/37/70/68/557377068.db2.gz	SNRROIZPINBLII-GHNGSUTGSA-N	1	0	428.489	2.027	50	30		IEEARO
COc1cccc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCC[NH+](C)C)c1OC	ZINC000006024773	568740283	/nfs/dbraw/zinc/74/02/83/568740283.db2.gz	YLVGBXTXPQJODZ-WOOAAIBNSA-N	1	0	425.485	2.472	50	30		IEEARO
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@H]([N@@H+](C)Cc1cccc(OC)c1)C2	ZINC000014745728	568826736	/nfs/dbraw/zinc/82/67/36/568826736.db2.gz	PZFNERXUYADDSS-FQEVSTJZSA-N	1	0	437.588	2.455	50	30		IEEARO
N#Cc1ccc(C[NH+]2CCC(NC(=O)CC[C@@H]3NC(=O)c4ccccc4NC3=O)CC2)cc1	ZINC000524733409	569127135	/nfs/dbraw/zinc/12/71/35/569127135.db2.gz	PJTJCSKSEOTNPR-QFIPXVFZSA-N	1	0	445.523	2.170	50	30		IEEARO
C[N+](C)(CCN1C(=O)[C@H]2[C@H](C1=O)[C@H](c1ccccc1)C=C[C@H]2c1ccccc1)CC(N)=O	ZINC000250853078	569157567	/nfs/dbraw/zinc/15/75/67/569157567.db2.gz	NKQOYDGTAIUCLY-NEUULRRLSA-O	1	0	432.544	2.287	50	30		IEEARO
CCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(C)o1)=C(O)C(=O)N2CC[NH+](C)C	ZINC000009358441	569525650	/nfs/dbraw/zinc/52/56/50/569525650.db2.gz	OAXQWHICLPJRLM-ICDFRGRZSA-N	1	0	437.496	2.482	50	30		IEEARO
CCn1nc(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](CC)CC)[C@@H]2c2cnn(C)c2C)c1C	ZINC000020606194	520657135	/nfs/dbraw/zinc/65/71/35/520657135.db2.gz	QHYXBZBGLJAEPD-HXUWFJFHSA-N	1	0	442.564	2.482	50	30		IEEARO
C[NH+](C)[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)c1cccs1	ZINC000012892767	522010756	/nfs/dbraw/zinc/01/07/56/522010756.db2.gz	XTEVFRUJOHFIGN-IBGZPJMESA-N	1	0	446.598	2.440	50	30		IEEARO
COC(=O)c1ccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1	ZINC000013690527	522171806	/nfs/dbraw/zinc/17/18/06/522171806.db2.gz	YLFZKROVDUNUJW-IBGZPJMESA-N	1	0	440.500	2.343	50	30		IEEARO
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccncc2)c1C	ZINC000102879622	524020775	/nfs/dbraw/zinc/02/07/75/524020775.db2.gz	YQOVAADMBMHUGR-ZMESVYRVSA-N	1	0	440.500	2.187	50	30		IEEARO
Cn1c(=O)oc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@H]3c3ccco3)ccc21	ZINC000020676835	524054892	/nfs/dbraw/zinc/05/48/92/524054892.db2.gz	QYTNAIOYLUPUOY-SFHVURJKSA-N	1	0	425.441	2.255	50	30		IEEARO
COc1c2c(cc3c1[C@@H](C(=O)Nc1c(C)cccc1C)[N@@+](C)(CC(N)=O)CC3)OCO2	ZINC000247662620	557202542	/nfs/dbraw/zinc/20/25/42/557202542.db2.gz	UGMRBKGFAYAQRO-RXFWQSSRSA-O	1	0	426.493	2.209	50	30	biogenic	IEEARO
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccco2)c1	ZINC000102498702	557336694	/nfs/dbraw/zinc/33/66/94/557336694.db2.gz	BXLMHOFNMMDNHX-YDJIHCHBSA-N	1	0	426.469	2.432	50	30		IEEARO
O=C(c1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1[N+](=O)[O-]	ZINC000102498253	557336739	/nfs/dbraw/zinc/33/67/39/557336739.db2.gz	UHOHETUAPRQXIK-LFVOPCPISA-N	1	0	441.440	2.332	50	30		IEEARO
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C)o2)c1C	ZINC000102519121	557351114	/nfs/dbraw/zinc/35/11/14/557351114.db2.gz	WHSNCFKNVQXCTR-BDBAMQCISA-N	1	0	429.473	2.303	50	30		IEEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CC[NH2+]CC3)[C@H]2c2ccccc2F)cc1	ZINC000102701557	557365801	/nfs/dbraw/zinc/36/58/01/557365801.db2.gz	RKSGQGZYWUZBMR-MRJHHRETSA-N	1	0	439.487	2.161	50	30		IEEARO
Cc1[nH][n+]([C@@H]2CCS(=O)(=O)C2)c(C)c1C=C1SC(=O)N=C1Nc1ccc(F)cc1	ZINC000334159129	568751035	/nfs/dbraw/zinc/75/10/35/568751035.db2.gz	AVTVXVCRPPWKBQ-GESOSKEOSA-P	1	0	436.534	2.011	50	30		IEEARO
Cn1cc(C[NH+]2CCC(N3C[C@@H](COc4ccc(F)cc4)OCC3=O)CC2)cc1C#N	ZINC000299784761	569284309	/nfs/dbraw/zinc/28/43/09/569284309.db2.gz	QFJVNWFIBKVNSL-QFIPXVFZSA-N	1	0	426.492	2.307	50	30		IEEARO
COc1cc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CC[NH+](C)C)cc(OC)c1OC	ZINC000020029251	569332460	/nfs/dbraw/zinc/33/24/60/569332460.db2.gz	PDVBAHUICDNXET-SFHVURJKSA-N	1	0	430.457	2.445	50	30		IEEARO
C=CCN1C(=O)[C@H]2[C@H](CC(C)C)[NH2+][C@]3(c4cc(Br)ccc4NC3=O)[C@H]2C1=O	ZINC000009129832	569505835	/nfs/dbraw/zinc/50/58/35/569505835.db2.gz	CYWYHXSWNLSWEA-ZFCANOHDSA-N	1	0	432.318	2.402	50	30		IEEARO
CCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(C)o1)=C(O)C(=O)N2CC[NH+](C)C	ZINC000009374080	569527084	/nfs/dbraw/zinc/52/70/84/569527084.db2.gz	OAXQWHICLPJRLM-BOAGOGTPSA-N	1	0	437.496	2.482	50	30		IEEARO
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@@H]([NH2+]Cc1cc(F)ccc1F)C2	ZINC000095525056	519286877	/nfs/dbraw/zinc/28/68/77/519286877.db2.gz	UBJBSGVUZSWKAE-GOSISDBHSA-N	1	0	429.515	2.382	50	30		IEEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CC[NH2+]CC3)[C@H]2c2ccccc2F)cc1	ZINC000022800600	523559562	/nfs/dbraw/zinc/55/95/62/523559562.db2.gz	KNFMKWTZKKJDRA-NRFANRHFSA-N	1	0	439.487	2.318	50	30		IEEARO
CC1(C)Cc2c(C#N)c(SCC(=O)Nc3nccs3)nc(N3CC[NH2+]CC3)c2CO1	ZINC000009048288	534944165	/nfs/dbraw/zinc/94/41/65/534944165.db2.gz	GOWJZOZWKANCAB-UHFFFAOYSA-N	1	0	444.586	2.401	50	30		IEEARO
C=CCC[C@@H](O)C[NH+]1CCN(Cc2nc(C(=O)NCCc3ccccc3OC)co2)CC1	ZINC000034677596	555796149	/nfs/dbraw/zinc/79/61/49/555796149.db2.gz	HTSHQTVAOBHCLR-HXUWFJFHSA-N	1	0	442.560	2.100	50	30		IEEARO
COC(=O)c1ccc([C@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CC[NH+](C)C)cc1	ZINC000013730473	556720377	/nfs/dbraw/zinc/72/03/77/556720377.db2.gz	GPKDHRMQKUXRAY-IBGZPJMESA-N	1	0	438.484	2.020	50	30		IEEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CC[NH2+]CC3)[C@@H]2c2ccc(F)cc2)cc1	ZINC000022924295	557048323	/nfs/dbraw/zinc/04/83/23/557048323.db2.gz	YLYYQQCGIICFQJ-OAQYLSRUSA-N	1	0	439.487	2.318	50	30		IEEARO
O=C(c1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1[N+](=O)[O-]	ZINC000102498263	557336624	/nfs/dbraw/zinc/33/66/24/557336624.db2.gz	UHOHETUAPRQXIK-WOOAAIBNSA-N	1	0	441.440	2.332	50	30		IEEARO
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C)o2)c1C	ZINC000102519113	557351127	/nfs/dbraw/zinc/35/11/27/557351127.db2.gz	WHSNCFKNVQXCTR-CQGUWYRNSA-N	1	0	429.473	2.303	50	30		IEEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccnc2)c(OC)c1	ZINC000102749264	557379252	/nfs/dbraw/zinc/37/92/52/557379252.db2.gz	GBANWBKIGUJLBC-YDJIHCHBSA-N	1	0	425.485	2.472	50	30		IEEARO
COc1ccc([C@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CC[NH+](C)C)cc1OC	ZINC000102750306	557382590	/nfs/dbraw/zinc/38/25/90/557382590.db2.gz	VRKKDGPQJOTHSR-NHFXJNLRSA-N	1	0	442.516	2.037	50	30		IEEARO
COc1cccc([C@@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCC[NH+](C)C)c1	ZINC000102751687	557382872	/nfs/dbraw/zinc/38/28/72/557382872.db2.gz	AMXZOFBSVJWCMC-YDJIHCHBSA-N	1	0	426.517	2.419	50	30		IEEARO
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@H]([NH2+]Cc1c(F)cccc1F)C2	ZINC000014539090	568826395	/nfs/dbraw/zinc/82/63/95/568826395.db2.gz	YCAKHDLDTFSYPH-INIZCTEOSA-N	1	0	429.515	2.382	50	30		IEEARO
C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H]([NH2+]Cc1cccc(OC)c1OC)C2	ZINC000014749245	568826941	/nfs/dbraw/zinc/82/69/41/568826941.db2.gz	AGQICXHDPQBDLY-SFHVURJKSA-N	1	0	440.544	2.206	50	30		IEEARO
C=CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CC(C)C)[NH2+][C@]21c2cc(Br)ccc2NC1=O	ZINC000015971971	568861477	/nfs/dbraw/zinc/86/14/77/568861477.db2.gz	CYWYHXSWNLSWEA-KSVNGYGVSA-N	1	0	432.318	2.402	50	30		IEEARO
C=CCN1C(=O)[C@@H]2[C@H](CC(C)C)[NH2+][C@@]3(c4cc(Br)ccc4NC3=O)[C@H]2C1=O	ZINC000138008939	568922662	/nfs/dbraw/zinc/92/26/62/568922662.db2.gz	CYWYHXSWNLSWEA-ROYATCLZSA-N	1	0	432.318	2.402	50	30		IEEARO
N#Cc1ccccc1OCc1ccc(C(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)o1	ZINC000095458548	569369195	/nfs/dbraw/zinc/36/91/95/569369195.db2.gz	WBUYLDMFTRFBEF-UHFFFAOYSA-N	1	0	425.485	2.030	50	30		IEEARO
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccncc2)c1C	ZINC000009271252	569517769	/nfs/dbraw/zinc/51/77/69/569517769.db2.gz	HRQOWGRYRZGXGQ-IBGZPJMESA-N	1	0	440.500	2.343	50	30		IEEARO
COc1ccccc1[C@H]1C(C(=O)c2ccc3c(c2)OCCO3)=C(O)C(=O)N1CC[NH+](C)C	ZINC000009312536	569521846	/nfs/dbraw/zinc/52/18/46/569521846.db2.gz	IPKUMHKOJARVEQ-MRJHHRETSA-N	1	0	438.480	2.450	50	30		IEEARO
C#CCOC[C@H](O)C[N@@H+](Cc1c(-c2ccccc2)noc1N1CCOCC1)CC1CC1	ZINC000036314005	518310309	/nfs/dbraw/zinc/31/03/09/518310309.db2.gz	VESASOCBQNUBOK-OAQYLSRUSA-N	1	0	425.529	2.401	50	30		IEEARO
COc1ccc(OC)c([C@@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CC[NH+](C)C)c1	ZINC000013685885	524891908	/nfs/dbraw/zinc/89/19/08/524891908.db2.gz	BDGGRGWPZWPFPY-HXUWFJFHSA-N	1	0	442.516	2.194	50	30		IEEARO
C=CCn1c(CC[NH+]2CCCCC2)nnc1SCC(=O)Nc1ccc(C(N)=O)cc1	ZINC000032777018	556327535	/nfs/dbraw/zinc/32/75/35/556327535.db2.gz	JIJMKZIIBPTGOJ-UHFFFAOYSA-N	1	0	428.562	2.322	50	30		IEEARO
CN(C)c1cc[n+](C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)cc1	ZINC000011851716	556367530	/nfs/dbraw/zinc/36/75/30/556367530.db2.gz	WFQQKRCRBASURR-UHFFFAOYSA-O	1	0	434.497	2.266	50	30		IEEARO
Cn1c(=O)oc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@H]3c3ccco3)ccc21	ZINC000102752344	557383111	/nfs/dbraw/zinc/38/31/11/557383111.db2.gz	GHMQEGOILWXBOC-GHNGSUTGSA-N	1	0	425.441	2.098	50	30		IEEARO
COc1ccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1OC	ZINC000102753040	557383533	/nfs/dbraw/zinc/38/35/33/557383533.db2.gz	CECOLDDMQOYYJH-NHFXJNLRSA-N	1	0	442.516	2.417	50	30		IEEARO
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccco2)c1C	ZINC000102859843	557399821	/nfs/dbraw/zinc/39/98/21/557399821.db2.gz	GKYVWSTVHQVPLG-BDBAMQCISA-N	1	0	429.473	2.385	50	30		IEEARO
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccncc2)c1C	ZINC000102862615	557403304	/nfs/dbraw/zinc/40/33/04/557403304.db2.gz	FPAWBGGEXJFZQJ-WENBPLFZSA-N	1	0	440.500	2.187	50	30		IEEARO
CC(C)(O)C#Cc1ccc(C[N@H+]2CCc3nnc(CCNC(=O)c4ccco4)n3CC2)cc1	ZINC000019224377	563022493	/nfs/dbraw/zinc/02/24/93/563022493.db2.gz	CFQPLRRNIVBDMV-UHFFFAOYSA-N	1	0	447.539	2.024	50	30		IEEARO
C=CCOc1ccccc1C[N@H+]1CCc2nnc([C@H](NS(C)(=O)=O)C(C)C)n2CC1	ZINC000014965791	568827648	/nfs/dbraw/zinc/82/76/48/568827648.db2.gz	DPIDPORRTABEJH-HXUWFJFHSA-N	1	0	433.578	2.148	50	30		IEEARO
C=CCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](CC)CC2)SC1=S	ZINC000001249343	568833544	/nfs/dbraw/zinc/83/35/44/568833544.db2.gz	CHDBXOIMDXJJPS-PEZBUJJGSA-N	1	0	441.582	2.224	50	30		IEEARO
COc1ccc(OC)c([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCC[NH+](C)C)c1	ZINC000006160683	568848833	/nfs/dbraw/zinc/84/88/33/568848833.db2.gz	KQGFZMVGADOEEK-NHFXJNLRSA-N	1	0	425.485	2.472	50	30		IEEARO
COc1ccc(C(=[NH2+])NOC(=O)[C@@H](CCSC)N2C(=O)c3ccccc3C2=O)cc1	ZINC000252509300	569288203	/nfs/dbraw/zinc/28/82/03/569288203.db2.gz	YKDKKPMIJPFANT-QGZVFWFLSA-N	1	0	427.482	2.277	50	30		IEEARO
COc1cc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CC[NH+](C)C)cc(OC)c1OC	ZINC000009302116	569520799	/nfs/dbraw/zinc/52/07/99/569520799.db2.gz	HYCZGOVZKMNNBH-SELCWUDQSA-N	1	0	430.457	2.289	50	30		IEEARO
CC1(C)CC(NC(=O)C2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC(C)(C)[NH2+]1	ZINC000011422906	520283031	/nfs/dbraw/zinc/28/30/31/520283031.db2.gz	PCWOODASAFALFT-UHFFFAOYSA-N	1	0	432.590	2.384	50	30		IEEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CC[NH2+]CC3)[C@H]2c2ccc(C)cc2)cc1	ZINC000022809843	523559617	/nfs/dbraw/zinc/55/96/17/523559617.db2.gz	ODZWUGMHQMFULF-QFIPXVFZSA-N	1	0	435.524	2.487	50	30		IEEARO
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccncc2)c1C	ZINC000009271253	524021126	/nfs/dbraw/zinc/02/11/26/524021126.db2.gz	HRQOWGRYRZGXGQ-LJQANCHMSA-N	1	0	440.500	2.343	50	30		IEEARO
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccnc2)c1C	ZINC000009232766	524021618	/nfs/dbraw/zinc/02/16/18/524021618.db2.gz	BVTCUCSVXXWDQX-LJQANCHMSA-N	1	0	440.500	2.343	50	30	biogenic	IEEARO
C[NH+](C)C1(CNC(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)CCCCC1	ZINC000012790237	524035471	/nfs/dbraw/zinc/03/54/71/524035471.db2.gz	PRNTUWHTOIFHTL-UHFFFAOYSA-N	1	0	432.590	2.340	50	30		IEEARO
COc1ccc(-c2nc(C#N)c(NCCC[NH+](C)C)o2)cc1S(=O)(=O)N1CCCC1	ZINC000013722003	556716828	/nfs/dbraw/zinc/71/68/28/556716828.db2.gz	BCZPLFHHKJFHDG-UHFFFAOYSA-N	1	0	433.534	2.370	50	30		IEEARO
C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(OCC(N)=O)cc1	ZINC000020135480	556988429	/nfs/dbraw/zinc/98/84/29/556988429.db2.gz	IDXLDVKGCNEHIM-IBGZPJMESA-N	1	0	443.525	2.142	50	30		IEEARO
CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(OC)cc1)=C(O)C(=O)N2CC[NH+](C)C	ZINC000024192976	557140488	/nfs/dbraw/zinc/14/04/88/557140488.db2.gz	WZPQMIAYVFWQQL-VWLOTQADSA-N	1	0	449.507	2.356	50	30		IEEARO
C#CCN1c2ccccc2[C@@]2([NH2+][C@H](CCSC)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)C1=O	ZINC000100166488	557340545	/nfs/dbraw/zinc/34/05/45/557340545.db2.gz	NIBUEQGREKBPNM-ZHBILRMLSA-N	1	0	445.544	2.392	50	30		IEEARO
COc1ccccc1[C@H]1C(C(=O)c2c(C)nn(C)c2C)=C(O)C(=O)N1CCC[NH+](C)C	ZINC000102752684	557383453	/nfs/dbraw/zinc/38/34/53/557383453.db2.gz	VELKAUBCTFNVNE-NHFXJNLRSA-N	1	0	426.517	2.419	50	30		IEEARO
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccnc2)c1C	ZINC000102865306	557404298	/nfs/dbraw/zinc/40/42/98/557404298.db2.gz	RKNKUMHUEZQFGF-ZMESVYRVSA-N	1	0	440.500	2.187	50	30		IEEARO
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccs2)c1C	ZINC000102877701	557406567	/nfs/dbraw/zinc/40/65/67/557406567.db2.gz	XIBWHNFFLBYBGX-PQMNFKMDSA-N	1	0	431.514	2.463	50	30		IEEARO
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@@H]([N@@H+](C)Cc1cccc(OC)c1)C2	ZINC000014745727	568827038	/nfs/dbraw/zinc/82/70/38/568827038.db2.gz	PZFNERXUYADDSS-HXUWFJFHSA-N	1	0	437.588	2.455	50	30		IEEARO
C#CCN1c2ccccc2[C@@]2([NH2+][C@H](CCSC)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)C1=O	ZINC000015320651	568828295	/nfs/dbraw/zinc/82/82/95/568828295.db2.gz	NIBUEQGREKBPNM-QNGCPFJASA-N	1	0	445.544	2.392	50	30		IEEARO
C=C(C)C[N@H+](CC)C[C@@H](O)COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-]	ZINC000007989835	569462080	/nfs/dbraw/zinc/46/20/80/569462080.db2.gz	WPLPBFFKHIYBJD-MRXNPFEDSA-N	1	0	427.523	2.017	50	30		IEEARO
COCCC[NH2+]CC(=O)N1CCN(c2nc(-c3ccccc3)c3c(c2C#N)CCC3)CC1	ZINC000009435817	132317722	/nfs/dbraw/zinc/31/77/22/132317722.db2.gz	QKKCYNGLKGVJDX-UHFFFAOYSA-N	1	0	433.556	2.384	50	30		IEEARO
C[NH+](C)[C@H](CNC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)c1cccs1	ZINC000012892774	522068191	/nfs/dbraw/zinc/06/81/91/522068191.db2.gz	XTEVFRUJOHFIGN-LJQANCHMSA-N	1	0	446.598	2.440	50	30		IEEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CC[NH2+]CC3)[C@@H]2c2ccc(C)cc2)cc1	ZINC000022809836	523560520	/nfs/dbraw/zinc/56/05/20/523560520.db2.gz	ODZWUGMHQMFULF-JOCHJYFZSA-N	1	0	435.524	2.487	50	30		IEEARO
COc1ccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CC[NH+](C)C)cc1OC	ZINC000013688789	525219084	/nfs/dbraw/zinc/21/90/84/525219084.db2.gz	DFOOBBUFFLXJIF-LJQANCHMSA-N	1	0	428.489	2.184	50	30		IEEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@]23c2ccccc2N(C)C3=O)cc1	ZINC000024147682	557138972	/nfs/dbraw/zinc/13/89/72/557138972.db2.gz	MSWCRLNLNLQQRU-VWLOTQADSA-N	1	0	449.507	2.356	50	30		IEEARO
COc1ccc(OC)c([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CC[NH+](C)C)c1	ZINC000102740874	557375932	/nfs/dbraw/zinc/37/59/32/557375932.db2.gz	DSICMSDCDKFJBU-WOOAAIBNSA-N	1	0	428.489	2.027	50	30		IEEARO
COC(=O)c1ccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCC[NH+](C)C)cc1	ZINC000102737869	557379805	/nfs/dbraw/zinc/37/98/05/557379805.db2.gz	ZULSJJIJRIHOCA-WOOAAIBNSA-N	1	0	440.500	2.187	50	30		IEEARO
Cn1c2ccccc2nc1-c1c(N)n(CCC[NH+]2CCOCC2)c2nc(C#N)c(C#N)nc21	ZINC000023983763	557389634	/nfs/dbraw/zinc/38/96/34/557389634.db2.gz	MLSKKZILDUZBJG-UHFFFAOYSA-N	1	0	441.499	2.033	50	30		IEEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccn2)cc1OC	ZINC000005799829	557849007	/nfs/dbraw/zinc/84/90/07/557849007.db2.gz	CMVBMKWWKNIIOC-NHFXJNLRSA-N	1	0	425.485	2.472	50	30		IEEARO
Cc1nn(C)cc1C(=O)NCCN(CC[NH+]1CCCCCC1)C(=O)c1cn(C)nc1C	ZINC000328591950	569317057	/nfs/dbraw/zinc/31/70/57/569317057.db2.gz	HDVPNKZIISUAHX-UHFFFAOYSA-N	1	0	429.569	2.093	50	30		IEEARO
COc1cc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CC[NH+](C)C)cc(OC)c1OC	ZINC000020029252	569332422	/nfs/dbraw/zinc/33/24/22/569332422.db2.gz	PDVBAHUICDNXET-GOSISDBHSA-N	1	0	430.457	2.445	50	30		IEEARO
C=CCN1C(=O)[C@@H]2[C@H](CC(C)C)[NH2+][C@]3(c4cc(Br)ccc4NC3=O)[C@H]2C1=O	ZINC000230040587	569418798	/nfs/dbraw/zinc/41/87/98/569418798.db2.gz	CYWYHXSWNLSWEA-QCBUCWTNSA-N	1	0	432.318	2.402	50	30		IEEARO
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2cccnc2)c1C	ZINC000009233070	569513846	/nfs/dbraw/zinc/51/38/46/569513846.db2.gz	FKKYUGJQKCGONX-IBGZPJMESA-N	1	0	440.500	2.343	50	30		IEEARO
C#CCN(CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)Cc1ccc(C)cc1	ZINC000057997105	518255745	/nfs/dbraw/zinc/25/57/45/518255745.db2.gz	MLEUAZXQUDDADG-UHFFFAOYSA-N	1	0	439.581	2.104	50	30		IEEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CC[NH2+]CC3)[C@H]2c2ccc(F)cc2)cc1	ZINC000022783924	523560394	/nfs/dbraw/zinc/56/03/94/523560394.db2.gz	YLYYQQCGIICFQJ-NRFANRHFSA-N	1	0	439.487	2.318	50	30		IEEARO
Cn1c(=O)oc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@H]3c3cccnc3)ccc21	ZINC000013691272	524054843	/nfs/dbraw/zinc/05/48/43/524054843.db2.gz	JBWROLBQKOSEDU-IBGZPJMESA-N	1	0	436.468	2.057	50	30		IEEARO
Cn1c(=O)oc2cc(C(=O)C3=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3ccncc3)ccc21	ZINC000020676233	524055225	/nfs/dbraw/zinc/05/52/25/524055225.db2.gz	UGEYKWIJIMXCAZ-LJQANCHMSA-N	1	0	436.468	2.057	50	30		IEEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccnc2)cc1OC	ZINC000102505188	557339553	/nfs/dbraw/zinc/33/95/53/557339553.db2.gz	XMCVEFJSELXDDQ-NHFXJNLRSA-N	1	0	425.485	2.472	50	30		IEEARO
COc1ccc(OC)c([C@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CC[NH+](C)C)c1	ZINC000102741217	557376027	/nfs/dbraw/zinc/37/60/27/557376027.db2.gz	JVJIUFKPEUHREJ-NHFXJNLRSA-N	1	0	440.500	2.094	50	30		IEEARO
CCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CC[NH+](CC)CC2)SC1=S	ZINC000033436996	557397647	/nfs/dbraw/zinc/39/76/47/557397647.db2.gz	IWLPHXNGRGBGJQ-SFQUDFHCSA-N	1	0	445.614	2.319	50	30		IEEARO
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccccc2)c1C	ZINC000102861713	557402236	/nfs/dbraw/zinc/40/22/36/557402236.db2.gz	XUMLHYPVHUKNGB-WENBPLFZSA-N	1	0	425.485	2.401	50	30		IEEARO
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccncc2)c1C	ZINC000102862612	557403180	/nfs/dbraw/zinc/40/31/80/557403180.db2.gz	FPAWBGGEXJFZQJ-ZMESVYRVSA-N	1	0	440.500	2.187	50	30		IEEARO
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccco2)c1C	ZINC000102929922	557413686	/nfs/dbraw/zinc/41/36/86/557413686.db2.gz	HGZTWEKBLIAURB-CQGUWYRNSA-N	1	0	429.473	2.385	50	30		IEEARO
C=CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CC(C)C)[NH2+][C@@]21c2cc(Br)ccc2NC1=O	ZINC000015971967	568861541	/nfs/dbraw/zinc/86/15/41/568861541.db2.gz	CYWYHXSWNLSWEA-QOIOWGMHSA-N	1	0	432.318	2.402	50	30		IEEARO
N#Cc1ccc(C[N+]2(C[C@@H](O)COC[C@@H]3COc4ccccc4O3)CCOCC2)cc1	ZINC000003169751	569441134	/nfs/dbraw/zinc/44/11/34/569441134.db2.gz	RROUJLJBFJVDRL-FGZHOGPDSA-N	1	0	425.505	2.123	50	30		IEEARO
CC1(C)Cc2c(C#N)c(SCC(=O)NCc3ccco3)nc(N3CC[NH2+]CC3)c2CO1	ZINC000009576704	534943461	/nfs/dbraw/zinc/94/34/61/534943461.db2.gz	OSUIBASFXKOVTE-UHFFFAOYSA-N	1	0	441.557	2.216	50	30		IEEARO
COc1ccc([C@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CC[NH+](C)C)cc1OC	ZINC000013725046	556719398	/nfs/dbraw/zinc/71/93/98/556719398.db2.gz	GYLALTIDJHDTON-FQEVSTJZSA-N	1	0	442.516	2.194	50	30		IEEARO
C=CCn1c2ccccc2n(CC(=O)NC2CC[NH+](Cc3ccccc3)CC2)c(=O)c1=O	ZINC000033268716	556985619	/nfs/dbraw/zinc/98/56/19/556985619.db2.gz	KCCHYBDGDUYRDQ-UHFFFAOYSA-N	1	0	432.524	2.130	50	30		IEEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@]23c2ccccc2N(C)C3=O)cc1	ZINC000024147678	557139000	/nfs/dbraw/zinc/13/90/00/557139000.db2.gz	MSWCRLNLNLQQRU-RUZDIDTESA-N	1	0	449.507	2.356	50	30		IEEARO
COc1c2c(cc3c1[C@H](C(=O)Nc1c(C)cccc1C)[N@@+](C)(CC(N)=O)CC3)OCO2	ZINC000247662618	557202640	/nfs/dbraw/zinc/20/26/40/557202640.db2.gz	UGMRBKGFAYAQRO-FQRUVTKNSA-O	1	0	426.493	2.209	50	30	biogenic	IEEARO
COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CC[NH+](C)C)c1	ZINC000102732945	557372009	/nfs/dbraw/zinc/37/20/09/557372009.db2.gz	VSMIDZVEFSJVQX-MRJHHRETSA-N	1	0	438.480	2.450	50	30		IEEARO
COc1cccc([C@@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CC[NH+](C)C)c1OC	ZINC000102742196	557376581	/nfs/dbraw/zinc/37/65/81/557376581.db2.gz	CFOVIXIDBJMZOK-LFVOPCPISA-N	1	0	442.516	2.037	50	30		IEEARO
COc1ccc(OC)c([C@@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CC[NH+](C)C)c1	ZINC000102751799	557383159	/nfs/dbraw/zinc/38/31/59/557383159.db2.gz	FJDLDDGPYCZDBQ-YDJIHCHBSA-N	1	0	442.516	2.037	50	30		IEEARO
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccncc2)c1C	ZINC000102879626	557407415	/nfs/dbraw/zinc/40/74/15/557407415.db2.gz	YQOVAADMBMHUGR-WENBPLFZSA-N	1	0	440.500	2.187	50	30		IEEARO
COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CC[NH2+]CCO)cc1OC	ZINC000025180110	557529119	/nfs/dbraw/zinc/52/91/19/557529119.db2.gz	YAIJVSRKSKBQIQ-OAQYLSRUSA-N	1	0	440.496	2.172	50	30		IEEARO
C=CCn1c(CSc2nc(N)cc(N)[nH+]2)nnc1SCC(=O)NC1CCCCC1	ZINC000006147831	568806011	/nfs/dbraw/zinc/80/60/11/568806011.db2.gz	FKIICHHCTJFZBJ-UHFFFAOYSA-N	1	0	434.595	2.252	50	30		IEEARO
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@@H]([NH2+]Cc1c(F)cccc1F)C2	ZINC000014539089	568826423	/nfs/dbraw/zinc/82/64/23/568826423.db2.gz	YCAKHDLDTFSYPH-MRXNPFEDSA-N	1	0	429.515	2.382	50	30		IEEARO
C=C(C)C[N@H+](CC)C[C@H](O)COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-]	ZINC000007989834	569462100	/nfs/dbraw/zinc/46/21/00/569462100.db2.gz	WPLPBFFKHIYBJD-INIZCTEOSA-N	1	0	427.523	2.017	50	30		IEEARO
COc1cc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CC[NH+](C)C)cc(OC)c1OC	ZINC000009302117	569520756	/nfs/dbraw/zinc/52/07/56/569520756.db2.gz	HYCZGOVZKMNNBH-GHNGSUTGSA-N	1	0	430.457	2.289	50	30		IEEARO
C#CCOC[C@H](O)C[N@@H+](CCOC)Cc1c(-c2ccccc2)noc1N1CCSCC1	ZINC000036249944	518307415	/nfs/dbraw/zinc/30/74/15/518307415.db2.gz	HKQOIUFUIQMQQH-HXUWFJFHSA-N	1	0	445.585	2.354	50	30		IEEARO
COc1ccc([C@@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CC[NH+](C)C)cc1OC	ZINC000020677286	525224303	/nfs/dbraw/zinc/22/43/03/525224303.db2.gz	LXHYEKMUTULDLE-HXUWFJFHSA-N	1	0	440.500	2.251	50	30		IEEARO
COc1cccc([C@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CC[NH+](C)C)c1OC	ZINC000013724380	556719339	/nfs/dbraw/zinc/71/93/39/556719339.db2.gz	UFYGVMJAGQXQLJ-IBGZPJMESA-N	1	0	442.516	2.194	50	30		IEEARO
CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(OC)cc1)=C(O)C(=O)N2CC[NH+](C)C	ZINC000024192975	557140510	/nfs/dbraw/zinc/14/05/10/557140510.db2.gz	WZPQMIAYVFWQQL-RUZDIDTESA-N	1	0	449.507	2.356	50	30		IEEARO
COc1ccc(OC)c([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCC[NH+](C)C)c1	ZINC000102735860	557373238	/nfs/dbraw/zinc/37/32/38/557373238.db2.gz	YTJKWDBXXUPMNZ-NHFXJNLRSA-N	1	0	442.516	2.417	50	30		IEEARO
COc1ccc([C@@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CC[NH+](C)C)cc1OC	ZINC000102746414	557378490	/nfs/dbraw/zinc/37/84/90/557378490.db2.gz	HBZIAYRICOFCSG-YDJIHCHBSA-N	1	0	440.500	2.094	50	30		IEEARO
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccnc2)c1C	ZINC000103583122	557439521	/nfs/dbraw/zinc/43/95/21/557439521.db2.gz	BKIKDJROLDTUGR-WENBPLFZSA-N	1	0	440.500	2.187	50	30		IEEARO
C#CCOC[C@@H](O)C[N@@H+](CCCOC)Cc1c(-c2ccccc2)noc1N1CCOCC1	ZINC000036150987	518296756	/nfs/dbraw/zinc/29/67/56/518296756.db2.gz	RJNGKOHNQIMPDN-NRFANRHFSA-N	1	0	443.544	2.027	50	30		IEEARO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccccn2)c(OC)c1	ZINC000102737111	523372235	/nfs/dbraw/zinc/37/22/35/523372235.db2.gz	MSLOUULXIIYXAJ-NHFXJNLRSA-N	1	0	425.485	2.472	50	30		IEEARO
COCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CC[NH+](Cc2ccccc2)CC1	ZINC000061866612	523908931	/nfs/dbraw/zinc/90/89/31/523908931.db2.gz	XKCGJGRSBDZQGS-FQEVSTJZSA-N	1	0	444.539	2.322	50	30		IEEARO
COC(=O)c1ccc([C@@H]2C(C(=O)c3cnc(C)nc3C)=C(O)C(=O)N2CC[NH+](C)C)cc1	ZINC000013730476	556720550	/nfs/dbraw/zinc/72/05/50/556720550.db2.gz	GPKDHRMQKUXRAY-LJQANCHMSA-N	1	0	438.484	2.020	50	30		IEEARO
CN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(F)cc1)=C(O)C(=O)N2CCC[NH+](C)C	ZINC000024147152	557139062	/nfs/dbraw/zinc/13/90/62/557139062.db2.gz	GBMLRWOSUNHAIZ-XMMPIXPASA-N	1	0	437.471	2.486	50	30		IEEARO
COc1ccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CC[NH+](C)C)cc1OC	ZINC000102741018	557375921	/nfs/dbraw/zinc/37/59/21/557375921.db2.gz	LXTLCSAGVIJNRW-WOOAAIBNSA-N	1	0	428.489	2.027	50	30		IEEARO
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccnc2)c1C	ZINC000103583110	557439494	/nfs/dbraw/zinc/43/94/94/557439494.db2.gz	BKIKDJROLDTUGR-ZMESVYRVSA-N	1	0	440.500	2.187	50	30		IEEARO
CCCCCCCCN1C(=O)C(=C(C)NCCC[NH+]2CCN(C)CC2)C(=O)NC1=S	ZINC000104945676	557466318	/nfs/dbraw/zinc/46/63/18/557466318.db2.gz	ZBLDRXJSADRBRK-VHEBQXMUSA-N	1	0	437.654	2.091	50	30		IEEARO
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccncc2)c1C	ZINC000004039387	562941261	/nfs/dbraw/zinc/94/12/61/562941261.db2.gz	WWGCOWUUSPGSLG-LJQANCHMSA-N	1	0	440.500	2.343	50	30		IEEARO
C=CCOc1ccccc1C[N@H+]1CCc2nnc([C@@H](NS(C)(=O)=O)C(C)C)n2CC1	ZINC000014965795	568827824	/nfs/dbraw/zinc/82/78/24/568827824.db2.gz	DPIDPORRTABEJH-FQEVSTJZSA-N	1	0	433.578	2.148	50	30		IEEARO
C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H]([NH2+]CC(C)(C)N1CCOCC1)C2	ZINC000023354220	568859645	/nfs/dbraw/zinc/85/96/45/568859645.db2.gz	RIGZJILWSBNECL-LJQANCHMSA-N	1	0	429.609	2.253	50	30		IEEARO
C#CCN1c2ccccc2[C@@]2([NH2+][C@H](CCSC)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]32)C1=O	ZINC000217628222	568883424	/nfs/dbraw/zinc/88/34/24/568883424.db2.gz	NIBUEQGREKBPNM-XYHMEGALSA-N	1	0	445.544	2.392	50	30		IEEARO
N#Cc1ccc(C[N+]2(C[C@@H](O)COC[C@H]3COc4ccccc4O3)CCOCC2)cc1	ZINC000003169753	569441129	/nfs/dbraw/zinc/44/11/29/569441129.db2.gz	RROUJLJBFJVDRL-YADHBBJMSA-N	1	0	425.505	2.123	50	30		IEEARO