smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CNC(=O)c1cc(S(=O)(=O)[N-]c2cc(C(=O)OC)cc(C(=O)OC)c2)ccc1C	ZINC000408587415	557490745	/nfs/dbraw/zinc/49/07/45/557490745.db2.gz	BUFVCZQRJFQELT-UHFFFAOYSA-N	-1	1	420.443	1.729	40	0		HDABMM
CC1CCN(c2nc3c(c(=O)[n-]2)[C@@H](C(=O)NCCc2ccccc2)CC(=O)N3)CC1	ZINC000022610240	558501563	/nfs/dbraw/zinc/50/15/63/558501563.db2.gz	ICVMWPBRXGUSAU-INIZCTEOSA-N	-1	1	409.490	1.791	40	0		HDABMM
CCCC(=O)N1CCC[C@H]1c1nc2c(c(=O)[n-]1)CN(C(=O)c1ccnn1CC)CC2	ZINC000019501351	558899248	/nfs/dbraw/zinc/89/92/48/558899248.db2.gz	OOPRWVOGWHKCBD-INIZCTEOSA-N	-1	1	412.494	1.648	40	0		HDABMM
CS(=O)(=O)N1CCc2nc([C@@H]3CCCCN3C(=O)c3ccsc3)[n-]c(=O)c2C1	ZINC000019572645	558930955	/nfs/dbraw/zinc/93/09/55/558930955.db2.gz	NDSHFTUELXDMTE-HNNXBMFYSA-N	-1	1	422.532	1.517	40	0		HDABMM
COCC(=O)N1CCCC[C@@H]1c1nc2c(c(=O)[n-]1)CN(C(=O)C1CCCCC1)CC2	ZINC000019592832	558943645	/nfs/dbraw/zinc/94/36/45/558943645.db2.gz	NRKUZRUFCGNPLT-GOSISDBHSA-N	-1	1	416.522	1.935	40	0		HDABMM
COc1cccc(CC(=O)N2CCc3c(nc(N4C[C@@H](C)O[C@@H](C)C4)[n-]c3=O)C2)c1	ZINC000072346957	558943688	/nfs/dbraw/zinc/94/36/88/558943688.db2.gz	IVBKPPYWEMUWTH-GASCZTMLSA-N	-1	1	412.490	1.520	40	0		HDABMM
CS(=O)(=O)[N-]c1cc(-c2noc([C@@H]3CCCN3Cc3ccc(CO)o3)n2)ccn1	ZINC000035425567	560080880	/nfs/dbraw/zinc/08/08/80/560080880.db2.gz	DYZCMISTOQYSRS-HNNXBMFYSA-N	-1	1	419.463	1.926	40	0	biogenic,in-vitro	HDABMM
COc1cc(S(=O)(=O)[N-]c2cc3c(cc2C(C)=O)OCO3)ccc1-n1cnnn1	ZINC000001351260	560576790	/nfs/dbraw/zinc/57/67/90/560576790.db2.gz	PDFFWRMCBLUAFF-UHFFFAOYSA-N	-1	1	417.403	1.403	40	0		HDABMM
CC[C@@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CCC(=O)[O-])N[C@@]21C(=O)Nc2c1cccc2Cl	ZINC000005346278	568443307	/nfs/dbraw/zinc/44/33/07/568443307.db2.gz	ATFWJRIGFZWQIY-WABUHGILSA-N	-1	1	419.865	1.724	40	0		HDABMM
COc1cc([N-]S(=O)(=O)c2ccc(OCC(N)=O)cc2)c(C(C)=O)cc1OC	ZINC000223300480	568544525	/nfs/dbraw/zinc/54/45/25/568544525.db2.gz	UBZDMOYXAGVSBP-UHFFFAOYSA-N	-1	1	408.432	1.571	40	0		HDABMM
CCc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)cc1	ZINC000575420836	569025803	/nfs/dbraw/zinc/02/58/03/569025803.db2.gz	KLYFVYXWAREEJA-QGZVFWFLSA-N	-1	1	422.528	1.967	40	0		HDABMM
C[C@H]1CCCCN1c1nc2c(c(=O)[n-]1)[C@H](C(=O)NCCc1ccccc1)CC(=O)N2	ZINC000139092942	569354397	/nfs/dbraw/zinc/35/43/97/569354397.db2.gz	IKWVWULFBSXKMN-GOEBONIOSA-N	-1	1	409.490	1.933	40	0		HDABMM
Cc1nc2ncnn2c(N2CCc3c(nc(N4C[C@@H](C)O[C@H](C)C4)[n-]c3=O)C2)c1C	ZINC000012145236	132355144	/nfs/dbraw/zinc/35/51/44/132355144.db2.gz	VAXLWUFQYCNWKE-VXGBXAGGSA-N	-1	1	410.482	1.001	40	0		HDABMM
Cc1ccc(S(=O)(=O)[N-]c2ccc(S(N)(=O)=O)cc2)cc1C(=O)NC(C)C	ZINC000408593855	557511560	/nfs/dbraw/zinc/51/15/60/557511560.db2.gz	NSERIKOFVSJMKW-UHFFFAOYSA-N	-1	1	411.505	1.581	40	0		HDABMM
COc1cc[n+]([O-])c(CS(=O)(=O)c2nc3cc(OC(F)F)ccc3[n-]2)c1OC	ZINC000022065654	558461139	/nfs/dbraw/zinc/46/11/39/558461139.db2.gz	BNTHABONYHEKQR-UHFFFAOYSA-N	-1	1	415.374	1.789	40	0	in-vitro	HDABMM
CN1c2ccccc2[C@]2(N[C@@H](CCC(=O)[O-])[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]32)C1=O	ZINC000022079264	558462923	/nfs/dbraw/zinc/46/29/23/558462923.db2.gz	ADSGPJHIKAIOOG-LEWJJULVSA-N	-1	1	419.437	1.501	40	0		HDABMM
CN1c2ccccc2[C@@]2(N[C@@H](CCC(=O)[O-])[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]32)C1=O	ZINC000022079267	558462955	/nfs/dbraw/zinc/46/29/55/558462955.db2.gz	ADSGPJHIKAIOOG-LONFEIEESA-N	-1	1	419.437	1.501	40	0		HDABMM
COCC(=O)N1CCC[C@@H]1c1nc2c(c(=O)[n-]1)CN(C(=O)c1ccc(C)s1)CC2	ZINC000019217014	558850693	/nfs/dbraw/zinc/85/06/93/558850693.db2.gz	BQIJISIFGVVCQT-OAHLLOKOSA-N	-1	1	416.503	1.648	40	0		HDABMM
COCC(=O)N1CCc2nc([C@@H]3CCCCN3C(=O)C3CCCC3)[n-]c(=O)c2C1	ZINC000019592883	558943787	/nfs/dbraw/zinc/94/37/87/558943787.db2.gz	UXVXKIXGRMZBCS-KRWDZBQOSA-N	-1	1	402.495	1.545	40	0		HDABMM
COCc1c(C)onc1C(=O)N1CCc2nc(N3CCC[C@@H](C)C3)[n-]c(=O)c2C1	ZINC000019666804	558956460	/nfs/dbraw/zinc/95/64/60/558956460.db2.gz	SGRZSKMJNPHYGU-GFCCVEGCSA-N	-1	1	401.467	1.648	40	0		HDABMM
CC[C@@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CCC(=O)[O-])N[C@@]21C(=O)Nc2c1ccc(C)c2C	ZINC000005346360	568443274	/nfs/dbraw/zinc/44/32/74/568443274.db2.gz	CMGZYQVQTANIPH-JSWPDNAESA-N	-1	1	413.474	1.687	40	0		HDABMM
CC[C@@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CCC(=O)[O-])N[C@]21C(=O)Nc2c1cccc2Cl	ZINC000016022194	569026122	/nfs/dbraw/zinc/02/61/22/569026122.db2.gz	ATFWJRIGFZWQIY-DCIUCNCLSA-N	-1	1	419.865	1.724	40	0		HDABMM
NC(=O)NC(=O)[C@@H]1CC(=O)Nc2nc(Nc3cccc(C(F)(F)F)c3)[n-]c(=O)c21	ZINC000040400349	526927972	/nfs/dbraw/zinc/92/79/72/526927972.db2.gz	OONFHDRODWIQBS-MRVPVSSYSA-N	-1	1	410.312	1.153	40	0		HDABMM
COCCNC(=O)c1cc(S(=O)(=O)[N-]c2ccc3c(c2)OCCO3)ccc1C	ZINC000408625838	557558070	/nfs/dbraw/zinc/55/80/70/557558070.db2.gz	UIYVEVQZBICLHR-UHFFFAOYSA-N	-1	1	406.460	1.943	40	0		HDABMM
Cc1ccc(C(=O)NCCN2CCOCC2)cc1[N-]S(=O)(=O)c1ccccc1	ZINC000022874437	558518441	/nfs/dbraw/zinc/51/84/41/558518441.db2.gz	SFQOIWOOOABFPY-UHFFFAOYSA-N	-1	1	403.504	1.858	40	0		HDABMM
CC(=O)N1CCc2nc([C@H]3CCCCN3S(=O)(=O)N3CCCCC3)[n-]c(=O)c2C1	ZINC000019018087	558837265	/nfs/dbraw/zinc/83/72/65/558837265.db2.gz	LVMXHPLWIAZSBO-QGZVFWFLSA-N	-1	1	423.539	1.345	40	0		HDABMM
O=C(c1cccnc1)N1CCCC[C@H]1c1nc2c(c(=O)[n-]1)CN(C(=O)C1CC1)CC2	ZINC000019337608	558870665	/nfs/dbraw/zinc/87/06/65/558870665.db2.gz	CZMWZLMYRNDGII-SFHVURJKSA-N	-1	1	407.474	1.827	40	0		HDABMM
C[C@H]1Oc2ccc(S(=O)(=O)[N-]c3ccc4c(c3)ncn4CCO)cc2NC1=O	ZINC000019462270	558893885	/nfs/dbraw/zinc/89/38/85/558893885.db2.gz	SDHBXNZAPWNJPU-LLVKDONJSA-N	-1	1	402.432	1.549	40	0		HDABMM
CCC(CC)C(=O)N1CCCC[C@H]1c1nc2c(c(=O)[n-]1)CN(S(=O)(=O)CC)CC2	ZINC000019500197	558898309	/nfs/dbraw/zinc/89/83/09/558898309.db2.gz	RWDVDSWNKAPLIW-KRWDZBQOSA-N	-1	1	424.567	1.968	40	0		HDABMM
COCC(=O)N1CCCC[C@H]1c1nc2c(c(=O)[n-]1)CN(C(=O)CC1CCCC1)CC2	ZINC000019592835	558943863	/nfs/dbraw/zinc/94/38/63/558943863.db2.gz	BPZSTUXALZWTNX-SFHVURJKSA-N	-1	1	416.522	1.935	40	0		HDABMM
Cc1ccccc1-c1noc(C[N-]S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)n1	ZINC000223612293	568553249	/nfs/dbraw/zinc/55/32/49/568553249.db2.gz	BFVPNVJKIDKQMK-UHFFFAOYSA-N	-1	1	407.473	1.927	40	0		HDABMM
Cc1ccc2[nH]c(C(=O)[O-])c(CN3CCOC[C@]4(Cc5c(nc(N)nc5N)O4)C3)c2c1	ZINC000257319912	568810558	/nfs/dbraw/zinc/81/05/58/568810558.db2.gz	VUORYPVYGKKBDY-NRFANRHFSA-N	-1	1	424.461	1.335	40	0		HDABMM
CC(=O)Nc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCCCC4)[n-]c(=O)c32)cc1	ZINC000019818979	558289013	/nfs/dbraw/zinc/28/90/13/558289013.db2.gz	CYXQQNMVEMSYPX-HNNXBMFYSA-N	-1	1	424.461	1.783	40	0		HDABMM
O=C(c1ccccn1)N1CCCC[C@H]1c1nc2c(c(=O)[n-]1)CN(C(=O)C1CC1)CC2	ZINC000019400131	558882848	/nfs/dbraw/zinc/88/28/48/558882848.db2.gz	BGGHOBIKQYJFEO-SFHVURJKSA-N	-1	1	407.474	1.827	40	0		HDABMM
COCCC(=O)N1CCC[C@H]1c1nc2c(c(=O)[n-]1)CN(C(=O)c1cccs1)CC2	ZINC000019593155	558944050	/nfs/dbraw/zinc/94/40/50/558944050.db2.gz	OMJBATKFHORUCO-HNNXBMFYSA-N	-1	1	416.503	1.730	40	0		HDABMM
COc1cccc([N-]S(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)c1	ZINC000113939670	560806472	/nfs/dbraw/zinc/80/64/72/560806472.db2.gz	HNFDILFODVHSCX-UHFFFAOYSA-N	-1	1	406.460	1.977	40	0		HDABMM
Cc1ccc(-c2noc(C[N-]S(=O)(=O)c3ccc(S(C)(=O)=O)cc3)n2)cc1	ZINC000223777070	568558739	/nfs/dbraw/zinc/55/87/39/568558739.db2.gz	OCMMWEUHSHSWNU-UHFFFAOYSA-N	-1	1	407.473	1.927	40	0		HDABMM
O=C(c1cc(=O)[nH]c(-c2ccccc2)n1)N1CCC[C@](O)(CN2CCOCC2)CC1	ZINC000257237867	568786913	/nfs/dbraw/zinc/78/69/13/568786913.db2.gz	HIOHKXPWVAENMM-JOCHJYFZSA-N	-1	1	412.490	1.539	40	0		HDABMM
COc1cc(NC(=O)CSc2nc3c(ncnc3N)[nH]2)c(C(=O)[O-])cc1OC	ZINC000009031733	557016736	/nfs/dbraw/zinc/01/67/36/557016736.db2.gz	BTEXHLUVOIIGSA-UHFFFAOYSA-N	-1	1	404.408	1.381	40	0		HDABMM
COC(=O)CSc1nc2[n-]c(SC)c(C(N)=O)c2c(=O)n1-c1ccccc1	ZINC000001638063	557278088	/nfs/dbraw/zinc/27/80/88/557278088.db2.gz	GMGWXHOWYQXHQW-UHFFFAOYSA-N	-1	1	404.473	1.800	40	0		HDABMM
CN1c2ccccc2[C@]2(N[C@@H](CCC(=O)[O-])[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)C1=O	ZINC000004581193	557569841	/nfs/dbraw/zinc/56/98/41/557569841.db2.gz	ADSGPJHIKAIOOG-NSNOHRKYSA-N	-1	1	419.437	1.501	40	0		HDABMM
O=C(C1CC1)N1CCc2nc([C@@H]3CCCCN3C(=O)[C@@H]3CCCO3)[n-]c(=O)c2C1	ZINC000019014989	558836922	/nfs/dbraw/zinc/83/69/22/558836922.db2.gz	OFVMVIMDUXHCIK-IRXDYDNUSA-N	-1	1	400.479	1.710	40	0		HDABMM
COc1ccc(CC(=O)N2CCc3c(nc(N4C[C@H](C)O[C@@H](C)C4)[n-]c3=O)C2)cc1	ZINC000072389525	558970034	/nfs/dbraw/zinc/97/00/34/558970034.db2.gz	RZOBWWNLFPYYFB-GJZGRUSLSA-N	-1	1	412.490	1.520	40	0		HDABMM
CC(C)(C)N1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(N[C@H]2CCC(=O)[O-])C(=O)Nc2ccc(Cl)cc21	ZINC000104163293	559158674	/nfs/dbraw/zinc/15/86/74/559158674.db2.gz	WLEQSPJYLSONTB-LTKYSVDLSA-N	-1	1	419.865	1.724	40	0		HDABMM
NC(=O)[C@@H]1CCCN1CC[C@H]1CN(S(=O)(=O)c2ccccc2)CC[C@H]1CC(=O)[O-]	ZINC000020463028	560093003	/nfs/dbraw/zinc/09/30/03/560093003.db2.gz	IIYOZLZQJJTAEO-BQFCYCMXSA-N	-1	1	423.535	1.128	40	0	biogenic,in-vitro	HDABMM
COc1ccc([N-]S(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	ZINC000004913524	560618361	/nfs/dbraw/zinc/61/83/61/560618361.db2.gz	FKNADACEENLHSV-UHFFFAOYSA-N	-1	1	412.489	1.517	40	0		HDABMM
CC(C)C(=O)Nc1nnc(S(=O)(=O)[N-]CCCN2CCc3ccccc3C2)s1	ZINC000224749074	568594933	/nfs/dbraw/zinc/59/49/33/568594933.db2.gz	MAYFDKZADOQEOB-UHFFFAOYSA-N	-1	1	423.564	1.859	40	0		HDABMM
CN1CCC([N-]S(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)CC1	ZINC000225107197	568615001	/nfs/dbraw/zinc/61/50/01/568615001.db2.gz	QWQXLQREZDSYSM-UHFFFAOYSA-N	-1	1	415.928	1.816	40	0		HDABMM
COc1c(Br)cc(Br)cc1/C=C1\C(=O)[N-]C(=O)NC1=O	ZINC000005915263	569329040	/nfs/dbraw/zinc/32/90/40/569329040.db2.gz	RNPUZIPZCVRVAD-UHFFFAOYSA-N	-1	1	404.014	1.970	40	0		HDABMM
COc1c(Br)cc(Br)cc1/C=C1/C(=O)[N-]C(=O)NC1=O	ZINC000005915263	569329041	/nfs/dbraw/zinc/32/90/41/569329041.db2.gz	RNPUZIPZCVRVAD-UHFFFAOYSA-N	-1	1	404.014	1.970	40	0		HDABMM
COCCCNC(=O)Cn1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c2ccccc21	ZINC000006949722	569335515	/nfs/dbraw/zinc/33/55/15/569335515.db2.gz	DOWCGHDBQUASDU-GDNBJRDFSA-N	-1	1	414.487	1.051	40	0		HDABMM
Cc1c([N-]S(=O)(=O)c2ccccc2)cccc1C(=O)NCCN1CCOCC1	ZINC000013683581	558568174	/nfs/dbraw/zinc/56/81/74/558568174.db2.gz	KCJWMWUGDTUSDY-UHFFFAOYSA-N	-1	1	403.504	1.858	40	0		HDABMM
O=C(c1ccncc1)N1CCCC[C@@H]1c1nc2c(c(=O)[n-]1)CN(C(=O)C1CC1)CC2	ZINC000019404866	558884694	/nfs/dbraw/zinc/88/46/94/558884694.db2.gz	XRCHRGQGLZDGKL-GOSISDBHSA-N	-1	1	407.474	1.827	40	0		HDABMM
CN(C)C(=O)[C@H]1CN(C(=O)c2cncc([O-])c2)C[C@@H]1c1ccnc(N2CCCCC2)n1	ZINC000019581337	558936852	/nfs/dbraw/zinc/93/68/52/558936852.db2.gz	AMUSBRWIVYYOKK-ROUUACIJSA-N	-1	1	424.505	1.512	40	0		HDABMM
CC(=O)N1CCN(CC[C@H]2CN(C(=O)c3ccccc3)CC[C@H]2CC(=O)[O-])CC1	ZINC000020463250	560093075	/nfs/dbraw/zinc/09/30/75/560093075.db2.gz	GPULGMKFIVWZIG-PMACEKPBSA-N	-1	1	401.507	1.794	40	0	biogenic,in-vitro	HDABMM
O=C([N-]c1nnc(C2CC2)s1)c1cc(S(=O)(=O)N2CCOCC2)cs1	ZINC000013996729	560831930	/nfs/dbraw/zinc/83/19/30/560831930.db2.gz	LVLZEJPCTZEKHF-UHFFFAOYSA-N	-1	1	400.507	1.750	40	0		HDABMM
CCn1c2cc(C)c(S(=O)(=O)[N-]c3ccc(S(N)(=O)=O)cc3)cc2oc1=O	ZINC000223357126	568546348	/nfs/dbraw/zinc/54/63/48/568546348.db2.gz	DOTFQMSZLGLZFR-UHFFFAOYSA-N	-1	1	411.461	1.371	40	0		HDABMM
CC(=O)N1CCc2cc(S(=O)(=O)[N-]c3cccc(N(C)S(C)(=O)=O)c3)ccc21	ZINC000223844612	568560700	/nfs/dbraw/zinc/56/07/00/568560700.db2.gz	VHLODHYDGBSROP-UHFFFAOYSA-N	-1	1	423.516	1.792	40	0		HDABMM
C[C@H](CO)Nc1nc(C(F)(F)F)cc(=NNc2ccc(S(=O)(=O)[O-])cc2)[nH]1	ZINC000329033726	571305076	/nfs/dbraw/zinc/30/50/76/571305076.db2.gz	QVHVJYDAZRFAQB-MRVPVSSYSA-N	-1	1	407.374	1.974	40	0		HDABMM
COC(=O)c1cc([N-]S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc(C(=O)OC)c1	ZINC000002337622	557338216	/nfs/dbraw/zinc/33/82/16/557338216.db2.gz	KXLJGUOOCCUAAX-UHFFFAOYSA-N	-1	1	420.399	1.506	40	0		HDABMM
COCCNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(C(=O)OC)cc2)ccc1C	ZINC000408601324	557521953	/nfs/dbraw/zinc/52/19/53/557521953.db2.gz	FOMSEPDXKREOAP-UHFFFAOYSA-N	-1	1	406.460	1.959	40	0		HDABMM
CN1CCN(S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2)CC1	ZINC000007709713	557757291	/nfs/dbraw/zinc/75/72/91/557757291.db2.gz	IILXCHHBTZECJW-UHFFFAOYSA-N	-1	1	413.496	1.563	40	0		HDABMM
CCOC(=O)N1CCN(c2nc(COC)c(CCc3ccccc3)c(=O)[n-]2)CC1	ZINC000022448785	558490009	/nfs/dbraw/zinc/49/00/09/558490009.db2.gz	CFRFXUIVKHGYEX-UHFFFAOYSA-N	-1	1	400.479	1.980	40	0		HDABMM
O=C(C1CC1)N1CCc2nc([C@H]3CCCCN3C(=O)[C@@H]3CCCO3)[n-]c(=O)c2C1	ZINC000019014991	558837044	/nfs/dbraw/zinc/83/70/44/558837044.db2.gz	OFVMVIMDUXHCIK-SJORKVTESA-N	-1	1	400.479	1.710	40	0		HDABMM
Cc1nc2ncnn2c(N2CCc3c(nc(N4C[C@H](C)O[C@@H](C)C4)[n-]c3=O)C2)c1C	ZINC000257315348	559011377	/nfs/dbraw/zinc/01/13/77/559011377.db2.gz	VAXLWUFQYCNWKE-RYUDHWBXSA-N	-1	1	410.482	1.413	40	0		HDABMM
COc1cccc2c(C)nc(Nc3nc(CSc4nnnn4C)cc(=O)[n-]3)nc12	ZINC000009938894	560760802	/nfs/dbraw/zinc/76/08/02/560760802.db2.gz	PBTNHPJIHHQREQ-UHFFFAOYSA-N	-1	1	411.451	1.590	40	0		HDABMM
O=C(N[C@H]1CCS(=O)(=O)C1)c1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1	ZINC000017638126	569317023	/nfs/dbraw/zinc/31/70/23/569317023.db2.gz	UTFBHQCSIFDUPQ-HNNXBMFYSA-N	-1	1	412.464	1.543	40	0		HDABMM
CCOc1cc(/C=C(/C#N)C(=O)NC(N)=O)cc(I)c1[O-]	ZINC000006958910	569335881	/nfs/dbraw/zinc/33/58/81/569335881.db2.gz	QONWSCZKPQXXPD-BAQGIRSFSA-N	-1	1	401.160	1.497	40	0		HDABMM
CCOc1cc(C)nc(N2CCc3c(nc(N4C[C@@H](C)O[C@H](C)C4)[n-]c3=O)C2)n1	ZINC000072389548	520689391	/nfs/dbraw/zinc/68/93/91/520689391.db2.gz	VRUVREFWCZOJLV-ZIAGYGMSSA-N	-1	1	400.483	1.443	40	0		HDABMM
COCC(=O)N1CCc2nc([C@H]3CCCCN3C(=O)c3cccc(C)c3)[n-]c(=O)c2C1	ZINC000019234423	558853759	/nfs/dbraw/zinc/85/37/59/558853759.db2.gz	GUAMWYUIMQQHND-LJQANCHMSA-N	-1	1	424.501	1.977	40	0		HDABMM
CC[C@@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCC(=O)[O-])N[C@@]21C(=O)Nc2c1cccc2Cl	ZINC000102856023	559153338	/nfs/dbraw/zinc/15/33/38/559153338.db2.gz	ATFWJRIGFZWQIY-VGPNDLLLSA-N	-1	1	419.865	1.724	40	0		HDABMM
O=C([O-])CCC(=O)NC[C@]1(c2ccccc2)CC[C@H](O)[C@@H](N2CCOCC2)CC1	ZINC000257210810	559282564	/nfs/dbraw/zinc/28/25/64/559282564.db2.gz	BWHUPQKBHRWQJD-CNNODRBYSA-N	-1	1	404.507	1.541	40	0		HDABMM
CNC(=O)COc1ccc(S(=O)(=O)[N-]c2cc(OC)c(OC)cc2C(C)=O)cc1	ZINC000223280662	568543896	/nfs/dbraw/zinc/54/38/96/568543896.db2.gz	XNCZVYDFEXNXET-UHFFFAOYSA-N	-1	1	422.459	1.832	40	0		HDABMM
CC(C)C[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)C(=O)[O-]	ZINC000005501051	557658350	/nfs/dbraw/zinc/65/83/50/557658350.db2.gz	QDSCJZMMRKBXNR-DLBZAZTESA-N	-1	1	402.451	1.863	40	0		HDABMM
CC[C@H](C)N1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(N[C@H]2CCC(=O)[O-])C(=O)Nc2c1cccc2Cl	ZINC000008971522	557817022	/nfs/dbraw/zinc/81/70/22/557817022.db2.gz	ATFWJRIGFZWQIY-ZUGNGNLWSA-N	-1	1	419.865	1.724	40	0		HDABMM
COCc1nc(N2CCN(c3ncccn3)CC2)[n-]c(=O)c1CCc1ccccc1	ZINC000022448814	558489859	/nfs/dbraw/zinc/48/98/59/558489859.db2.gz	USFMQFWINZTNJJ-UHFFFAOYSA-N	-1	1	406.490	1.818	40	0		HDABMM
CCCCOC(=O)c1ccc([N-]S(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)cc1	ZINC000013582173	558545178	/nfs/dbraw/zinc/54/51/78/558545178.db2.gz	YDWLYXQUXBOWKS-UHFFFAOYSA-N	-1	1	417.443	1.974	40	0		HDABMM
CC(=O)N1CCc2nc([C@@H]3CCCCN3S(=O)(=O)N3CCCCC3)[n-]c(=O)c2C1	ZINC000019018085	558837308	/nfs/dbraw/zinc/83/73/08/558837308.db2.gz	LVMXHPLWIAZSBO-KRWDZBQOSA-N	-1	1	423.539	1.345	40	0		HDABMM
C[C@@H]1Oc2ccc(S(=O)(=O)[N-]c3ccc4c(c3)ncn4CCO)cc2NC1=O	ZINC000019462268	558893915	/nfs/dbraw/zinc/89/39/15/558893915.db2.gz	SDHBXNZAPWNJPU-NSHDSACASA-N	-1	1	402.432	1.549	40	0		HDABMM
COC(=O)C([O-])=C(C(=O)OC)C(=O)C(=O)Nc1cc(Cl)c(Cl)cc1Cl	ZINC000102917558	559153611	/nfs/dbraw/zinc/15/36/11/559153611.db2.gz	IJXQZKAYUMPPCR-SECBINFHSA-N	-1	1	410.593	1.686	40	0		HDABMM
Cn1nnnc1SCc1cc(=O)c2c([O-])n(-c3nc4ccccc4s3)nc2[nH]1	ZINC000014607069	560846836	/nfs/dbraw/zinc/84/68/36/560846836.db2.gz	WVWFBHKTXILSCM-UHFFFAOYSA-N	-1	1	412.460	1.433	40	0		HDABMM
Cn1nnnc1SCc1cc([O-])c2c(=O)n(-c3nc4ccccc4s3)nc-2[nH]1	ZINC000014607069	560846838	/nfs/dbraw/zinc/84/68/38/560846838.db2.gz	WVWFBHKTXILSCM-UHFFFAOYSA-N	-1	1	412.460	1.433	40	0		HDABMM
CCNC(=O)c1cc(S(=O)(=O)[N-]c2ccc3c(c2)n(C)c(=O)n3C)ccc1OC	ZINC000026112110	568540969	/nfs/dbraw/zinc/54/09/69/568540969.db2.gz	AKGATCQNUSMIRQ-UHFFFAOYSA-N	-1	1	418.475	1.436	40	0		HDABMM
COc1ccc(CC(=O)N2CC[C@@H](CC(=O)[O-])[C@@H](CCN3CCOCC3)C2)cc1	ZINC000012481156	291196353	/nfs/dbraw/zinc/19/63/53/291196353.db2.gz	LGRRUKLTPZLSKZ-OALUTQOASA-N	-1	1	404.507	1.899	40	0	biogenic,in-vitro	HDABMM
O=c1[n-]c(N2CCCCC2)nc2c1CN(Cc1nnnn1Cc1ccccc1)CC2	ZINC000012113720	132354178	/nfs/dbraw/zinc/35/41/78/132354178.db2.gz	VGRACGHANRGHDN-UHFFFAOYSA-N	-1	1	406.494	1.353	40	0		HDABMM
CN1CCN(C(=O)c2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)cc2)CC1	ZINC000006177110	557692863	/nfs/dbraw/zinc/69/28/63/557692863.db2.gz	MRPXBRCLVCMLPG-UHFFFAOYSA-N	-1	1	417.487	1.646	40	0		HDABMM
COc1ccc(CC(=O)N2CCc3c(nc(N4C[C@@H](C)O[C@@H](C)C4)[n-]c3=O)C2)cc1	ZINC000072389524	558970016	/nfs/dbraw/zinc/97/00/16/558970016.db2.gz	RZOBWWNLFPYYFB-GASCZTMLSA-N	-1	1	412.490	1.520	40	0		HDABMM
CCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(N[C@H]2CCC(=O)[O-])C(=O)Nc2c1cccc2Cl	ZINC000103088066	559154510	/nfs/dbraw/zinc/15/45/10/559154510.db2.gz	GYFWRYXSDZIQRQ-LTKYSVDLSA-N	-1	1	419.865	1.725	40	0		HDABMM
O=C([O-])c1cccc(CN2CC3(C2)CN(Cc2cccnc2)C[C@@H]2C[C@@H](O)CN23)c1	ZINC000514290060	560030781	/nfs/dbraw/zinc/03/07/81/560030781.db2.gz	SDLQVKDQJITDHU-LEWJYISDSA-N	-1	1	408.502	1.285	40	0	biogenic,in-vitro	HDABMM
O=C(N[C@@H]1CCS(=O)(=O)C1)c1cccc([N-]S(=O)(=O)c2ccc(F)cc2)c1	ZINC000575422645	569026246	/nfs/dbraw/zinc/02/62/46/569026246.db2.gz	MIYIHLLNEMXNTC-OAHLLOKOSA-N	-1	1	412.464	1.543	40	0		HDABMM
C[C@@H]1CCCN(c2nc3c(c(=O)[n-]2)[C@H](C(=O)NCCc2ccccc2)CC(=O)N3)C1	ZINC000139081142	569354346	/nfs/dbraw/zinc/35/43/46/569354346.db2.gz	AIGOIZDTLRJGIH-GDBMZVCRSA-N	-1	1	409.490	1.791	40	0		HDABMM
C[C@@H](CO)Nc1nc(C(F)(F)F)cc(=NNc2ccc(S(=O)(=O)[O-])cc2)[nH]1	ZINC000329033727	571310301	/nfs/dbraw/zinc/31/03/01/571310301.db2.gz	QVHVJYDAZRFAQB-QMMMGPOBSA-N	-1	1	407.374	1.974	40	0		HDABMM
CCC(=O)Nc1cc(S(=O)(=O)[N-]c2ccc(S(N)(=O)=O)cc2)ccc1OC	ZINC000408697501	557714351	/nfs/dbraw/zinc/71/43/51/557714351.db2.gz	JWZFERPSQHBGTF-UHFFFAOYSA-N	-1	1	413.477	1.492	40	0		HDABMM
CC[C@@H](C)N1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(N[C@H]2CCC(=O)[O-])C(=O)Nc2ccc(Cl)cc21	ZINC000008995942	557818027	/nfs/dbraw/zinc/81/80/27/557818027.db2.gz	SUUCXYAJPPITLV-AESMQSHYSA-N	-1	1	419.865	1.724	40	0		HDABMM
CCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(N[C@H]2CCC(=O)[O-])C(=O)Nc2c1cccc2CC	ZINC000009043219	557820446	/nfs/dbraw/zinc/82/04/46/557820446.db2.gz	QUGPOYXXQXXDKD-KLMMPHRKSA-N	-1	1	413.474	1.634	40	0		HDABMM
CCOc1ccccc1NC(=O)[C@H]1CC(=O)Nc2nc(N3CCOCC3)[n-]c(=O)c21	ZINC000038828136	558815766	/nfs/dbraw/zinc/81/57/66/558815766.db2.gz	WZDVLPBLOUPLTA-LBPRGKRZSA-N	-1	1	413.434	1.070	40	0		HDABMM
O=C(C1CC1)N1CCc2nc([C@H]3CCCCN3C(=O)[C@H]3CCCO3)[n-]c(=O)c2C1	ZINC000019014996	558836903	/nfs/dbraw/zinc/83/69/03/558836903.db2.gz	OFVMVIMDUXHCIK-IAGOWNOFSA-N	-1	1	400.479	1.710	40	0		HDABMM
O=C(C1CC1)N1CCc2nc([C@@H]3CCCCN3C(=O)[C@H]3CCCO3)[n-]c(=O)c2C1	ZINC000019014993	558836940	/nfs/dbraw/zinc/83/69/40/558836940.db2.gz	OFVMVIMDUXHCIK-DLBZAZTESA-N	-1	1	400.479	1.710	40	0		HDABMM
COCC(=O)N1CCc2nc([C@@H]3CCCCN3C(=O)c3cccc(C)c3)[n-]c(=O)c2C1	ZINC000019234422	558853752	/nfs/dbraw/zinc/85/37/52/558853752.db2.gz	GUAMWYUIMQQHND-IBGZPJMESA-N	-1	1	424.501	1.977	40	0		HDABMM
COC(=O)C([O-])=C(C(=O)OC)C(=O)C(=O)Nc1cc(Cl)c(Cl)cc1Cl	ZINC000102917555	559153564	/nfs/dbraw/zinc/15/35/64/559153564.db2.gz	IJXQZKAYUMPPCR-VIFPVBQESA-N	-1	1	410.593	1.686	40	0		HDABMM
CN1c2ccccc2[C@@]2(N[C@H](CCC(=O)[O-])[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]32)C1=O	ZINC000169680993	560765447	/nfs/dbraw/zinc/76/54/47/560765447.db2.gz	ADSGPJHIKAIOOG-OOULBGLYSA-N	-1	1	419.437	1.501	40	0		HDABMM
CC[C@@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CCC(=O)[O-])N[C@]21C(=O)Nc2c1ccc(C)c2C	ZINC000016022201	569026187	/nfs/dbraw/zinc/02/61/87/569026187.db2.gz	CMGZYQVQTANIPH-AFOJWJGRSA-N	-1	1	413.474	1.687	40	0		HDABMM
COc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)N[C@H]3CCS(=O)(=O)C3)c2)cc1	ZINC000575426268	569027050	/nfs/dbraw/zinc/02/70/50/569027050.db2.gz	QBDBCOLVIJWGOI-HNNXBMFYSA-N	-1	1	424.500	1.413	40	0		HDABMM
CCCCN1C(=O)[C@H]2[C@@H](CCC(=O)[O-])N[C@@]3(C(=O)Nc4c3ccc(C)c4C)[C@@H]2C1=O	ZINC000008971906	557817013	/nfs/dbraw/zinc/81/70/13/557817013.db2.gz	BBCUDCJPHRPQOY-IUTNIJSXSA-N	-1	1	413.474	1.689	40	0		HDABMM
CCOC(=O)c1ccc(N(CCNc2cnc(NC(C)=O)[n-]c2=O)C(C)=O)cc1	ZINC000017004481	558811523	/nfs/dbraw/zinc/81/15/23/558811523.db2.gz	XACTVOYEAGCZMJ-UHFFFAOYSA-N	-1	1	401.423	1.370	40	0		HDABMM
COc1ccc2nc(C[C@H]3CN(C(=O)N4CCOCC4)CC[C@H]3CC(=O)[O-])[nH]c2c1	ZINC000514288354	560035218	/nfs/dbraw/zinc/03/52/18/560035218.db2.gz	AUKPOMJVEHTZGN-GJZGRUSLSA-N	-1	1	416.478	1.979	40	0	biogenic,in-vitro	HDABMM
CO[C@H]1c2c([O-])c(C(=O)NCCC(N)=O)ccc2O[C@@H]2C[C@H]3C[C@H](C3(C)C)[C@@]21O	ZINC000257320711	568810681	/nfs/dbraw/zinc/81/06/81/568810681.db2.gz	VYESYZRCOYTCPD-UCYANFPWSA-N	-1	1	404.463	1.243	40	0		HDABMM
COc1ccc(OCC(=O)N2CCc3c(nc(-c4cnc(C)cn4)[n-]c3=O)C2)cc1	ZINC000012258366	558363181	/nfs/dbraw/zinc/36/31/81/558363181.db2.gz	APIOXDAEKBIYTN-UHFFFAOYSA-N	-1	1	407.430	1.920	40	0		HDABMM
Cc1ccc2c(c1)C(=O)CC1(CCN(C(=O)CNC(=O)c3cncc([O-])c3)CC1)O2	ZINC000019218210	558851004	/nfs/dbraw/zinc/85/10/04/558851004.db2.gz	ISUKIBKPDMMCKT-UHFFFAOYSA-N	-1	1	409.442	1.852	40	0		HDABMM
O=C(c1cccnc1)N1CCCC[C@@H]1c1nc2c(c(=O)[n-]1)CN(C(=O)C1CC1)CC2	ZINC000019337612	558870503	/nfs/dbraw/zinc/87/05/03/558870503.db2.gz	CZMWZLMYRNDGII-GOSISDBHSA-N	-1	1	407.474	1.827	40	0		HDABMM
COCC(=O)N1CCc2nc([C@@H]3CCCCN3C(=O)c3ccccc3)[n-]c(=O)c2C1	ZINC000019592911	558943879	/nfs/dbraw/zinc/94/38/79/558943879.db2.gz	RHPWFOHOBXEERE-SFHVURJKSA-N	-1	1	410.474	1.668	40	0		HDABMM
CCOc1ccc(NC(=O)CN2C(=O)SC(=C3SC(=O)[N-]C3=O)C2=O)cc1	ZINC000065090544	558970084	/nfs/dbraw/zinc/97/00/84/558970084.db2.gz	QMSJGUOIIVCJNZ-VAWYXSNFSA-N	-1	1	407.429	1.914	40	0		HDABMM
COc1ccc(-c2c3c(ccn(-c4n[n-]c(=S)[nH]4)c3=O)nc3nc(C)nn32)cc1	ZINC000102336638	559150021	/nfs/dbraw/zinc/15/00/21/559150021.db2.gz	CXCZAVNWYIFXCZ-UHFFFAOYSA-N	-1	1	406.431	1.819	40	0		HDABMM
COc1ccc(-c2c3c(ccn(-c4n[nH]c(=S)[n-]4)c3=O)nc3nc(C)nn32)cc1	ZINC000102336638	559150023	/nfs/dbraw/zinc/15/00/23/559150023.db2.gz	CXCZAVNWYIFXCZ-UHFFFAOYSA-N	-1	1	406.431	1.819	40	0		HDABMM
COc1cc(CNn2c(C)n[n-]c2=S)cc(Br)c1OCC(N)=O	ZINC000007602717	560751860	/nfs/dbraw/zinc/75/18/60/560751860.db2.gz	HYMACSITJPADCZ-UHFFFAOYSA-N	-1	1	402.274	1.628	40	0		HDABMM
CN1c2ccccc2[C@@]2(N[C@H](CCC(=O)[O-])[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)C1=O	ZINC000245294764	568736028	/nfs/dbraw/zinc/73/60/28/568736028.db2.gz	ADSGPJHIKAIOOG-YBBCZWHLSA-N	-1	1	419.437	1.501	40	0		HDABMM
CCc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)N[C@H]3CCS(=O)(=O)C3)c2)cc1	ZINC000575419873	569025880	/nfs/dbraw/zinc/02/58/80/569025880.db2.gz	ABUAEKDQCYMIIP-KRWDZBQOSA-N	-1	1	422.528	1.967	40	0		HDABMM
C[C@@H]1CCCCN1c1nc2c(c(=O)[n-]1)[C@H](C(=O)NCCc1ccccc1)CC(=O)N2	ZINC000139092818	569354362	/nfs/dbraw/zinc/35/43/62/569354362.db2.gz	IKWVWULFBSXKMN-GDBMZVCRSA-N	-1	1	409.490	1.933	40	0		HDABMM
C[C@@H]1CCCN(c2nc3c(c(=O)[n-]2)[C@@H](C(=O)NCCc2ccccc2)CC(=O)N3)C1	ZINC000040388858	524247997	/nfs/dbraw/zinc/24/79/97/524247997.db2.gz	AIGOIZDTLRJGIH-ZBFHGGJFSA-N	-1	1	409.490	1.791	40	0		HDABMM
O=C(Nc1cccc2ccccc21)[C@H]1CC(=O)Nc2nc(N3CCOCC3)[n-]c(=O)c21	ZINC000020800142	527383793	/nfs/dbraw/zinc/38/37/93/527383793.db2.gz	GTGIVHNRPXMTDL-HNNXBMFYSA-N	-1	1	419.441	1.824	40	0		HDABMM
Cc1ccc(S(=O)(=O)[N-]c2ccc(S(N)(=O)=O)cc2)cc1C(=O)N1CCCC1	ZINC000408592246	557505857	/nfs/dbraw/zinc/50/58/57/557505857.db2.gz	JOFSTMDPGDCTOT-UHFFFAOYSA-N	-1	1	423.516	1.679	40	0		HDABMM
CC(C)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCOCC4)[n-]c(=O)c32)cc1	ZINC000022610498	558501969	/nfs/dbraw/zinc/50/19/69/558501969.db2.gz	MBSAYMCNYRJARC-OAHLLOKOSA-N	-1	1	411.462	1.794	40	0		HDABMM
O=C(CCn1nnc2ccccc21)N1CCc2c(=O)[n-]c(N3CCCCC3)nc2C1	ZINC000072346922	558943681	/nfs/dbraw/zinc/94/36/81/558943681.db2.gz	ONZAFGNTVNIHOU-UHFFFAOYSA-N	-1	1	407.478	1.480	40	0		HDABMM
COCC(=O)N1CCc2nc([C@H]3CCCCN3C(=O)Cc3ccccc3)[n-]c(=O)c2C1	ZINC000019592892	558943876	/nfs/dbraw/zinc/94/38/76/558943876.db2.gz	KZVGTGCKSNKJDG-LJQANCHMSA-N	-1	1	424.501	1.597	40	0		HDABMM
COCCC(=O)N1CCC[C@@H]1c1nc2c(c(=O)[n-]1)CN(C(=O)c1cccs1)CC2	ZINC000019593154	558944019	/nfs/dbraw/zinc/94/40/19/558944019.db2.gz	OMJBATKFHORUCO-OAHLLOKOSA-N	-1	1	416.503	1.730	40	0		HDABMM
COc1ccc(CC(=O)N2CCc3c(nc(N4C[C@@H](C)O[C@H](C)C4)[n-]c3=O)C2)cc1	ZINC000072389526	558969967	/nfs/dbraw/zinc/96/99/67/558969967.db2.gz	RZOBWWNLFPYYFB-HUUCEWRRSA-N	-1	1	412.490	1.520	40	0		HDABMM
CCc1n[n-]c(=S)n1NCc1cc(Br)c(OCC(N)=O)c(OC)c1	ZINC000008339002	560754223	/nfs/dbraw/zinc/75/42/23/560754223.db2.gz	KJLGAFFNZYROSF-UHFFFAOYSA-N	-1	1	416.301	1.882	40	0		HDABMM
COc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N3CCN(C)CC3)cc2)cc1OC	ZINC000170551438	560767381	/nfs/dbraw/zinc/76/73/81/560767381.db2.gz	VMFVIRAFJQTMTF-UHFFFAOYSA-N	-1	1	419.503	1.892	40	0		HDABMM
Cc1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1F	ZINC000225602349	568656149	/nfs/dbraw/zinc/65/61/49/568656149.db2.gz	OTZSGPUHKJHTET-UHFFFAOYSA-N	-1	1	414.480	1.956	40	0		HDABMM
CC[C@@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CCC(=O)[O-])N[C@]21C(=O)Nc2ccc(Cl)cc21	ZINC000016024742	569026290	/nfs/dbraw/zinc/02/62/90/569026290.db2.gz	SUUCXYAJPPITLV-ZMGVQCICSA-N	-1	1	419.865	1.724	40	0		HDABMM
CN1C(=O)/C(=C\c2cn(CC(=O)NC3CCCC3)c3ccccc23)C(=O)[N-]C1=S	ZINC000006949718	569335470	/nfs/dbraw/zinc/33/54/70/569335470.db2.gz	GDFXFXVXHYOQFV-YBEGLDIGSA-N	-1	1	410.499	1.957	40	0		HDABMM
COC(=O)c1cc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc(C(=O)OC)c1	ZINC000016129731	569345055	/nfs/dbraw/zinc/34/50/55/569345055.db2.gz	XCOJXONSSYPYDB-UHFFFAOYSA-N	-1	1	407.400	1.832	40	0		HDABMM
COC(=O)c1cc([N-]S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc(C(=O)OC)c1	ZINC000002435754	557347369	/nfs/dbraw/zinc/34/73/69/557347369.db2.gz	HUCPXENAGUQLPK-UHFFFAOYSA-N	-1	1	406.372	1.495	40	0		HDABMM
CCCCN1C(=O)[C@H]2[C@@H](CCC(=O)[O-])N[C@@]3(C(=O)Nc4c3cccc4CC)[C@@H]2C1=O	ZINC000009043225	557820440	/nfs/dbraw/zinc/82/04/40/557820440.db2.gz	QUGPOYXXQXXDKD-IUTNIJSXSA-N	-1	1	413.474	1.634	40	0		HDABMM
CC(C)S(=O)(=O)N1CCc2nc([C@H]3CCCCN3C(=O)C3CC3)[n-]c(=O)c2C1	ZINC000019451072	558889046	/nfs/dbraw/zinc/88/90/46/558889046.db2.gz	NDGYTQNROYEUTF-MRXNPFEDSA-N	-1	1	408.524	1.330	40	0		HDABMM
COCC(=O)N1CCC[C@H]1c1nc2c(c(=O)[n-]1)CN(C(=O)CC1CCCCC1)CC2	ZINC000019592817	558943613	/nfs/dbraw/zinc/94/36/13/558943613.db2.gz	KSVRYHGLUKMFFZ-SFHVURJKSA-N	-1	1	416.522	1.935	40	0		HDABMM
COc1cccc(CC(=O)N2CCc3c(nc(N4C[C@H](C)O[C@@H](C)C4)[n-]c3=O)C2)c1	ZINC000072346958	558943718	/nfs/dbraw/zinc/94/37/18/558943718.db2.gz	IVBKPPYWEMUWTH-GJZGRUSLSA-N	-1	1	412.490	1.520	40	0		HDABMM
COCC(=O)N1CCc2nc([C@H]3CCCCN3C(=O)c3ccncc3)[n-]c(=O)c2C1	ZINC000019592916	558943797	/nfs/dbraw/zinc/94/37/97/558943797.db2.gz	IMOIESBAOOBMBH-QGZVFWFLSA-N	-1	1	411.462	1.063	40	0		HDABMM
O=C([O-])c1cccc(CN2CC3(C2)CN(Cc2cccnc2)C[C@H]2C[C@@H](O)CN23)c1	ZINC000514290061	560030796	/nfs/dbraw/zinc/03/07/96/560030796.db2.gz	SDLQVKDQJITDHU-NHCUHLMSSA-N	-1	1	408.502	1.285	40	0	biogenic,in-vitro	HDABMM
CCC(=O)Nc1nnc(S(=O)(=O)[N-]CCCN2CCc3ccccc3C2)s1	ZINC000223037455	568535129	/nfs/dbraw/zinc/53/51/29/568535129.db2.gz	IHRBIUUIXUKUKU-UHFFFAOYSA-N	-1	1	409.537	1.613	40	0		HDABMM
COC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(C(=O)N3CCN(C)CC3)cc2)c1	ZINC000223795047	568559311	/nfs/dbraw/zinc/55/93/11/568559311.db2.gz	KLRAYHIZTZEONJ-UHFFFAOYSA-N	-1	1	417.487	1.662	40	0		HDABMM
COC(=O)c1ccc(C)c(S(=O)(=O)[N-]c2cccc(N(C)S(C)(=O)=O)c2)c1	ZINC000223836267	568560325	/nfs/dbraw/zinc/56/03/25/568560325.db2.gz	AHEMUOSXBPIMEY-UHFFFAOYSA-N	-1	1	412.489	1.978	40	0		HDABMM
CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1OCC(=O)N1CCCC1	ZINC000010038278	569342726	/nfs/dbraw/zinc/34/27/26/569342726.db2.gz	RTFJOTMDMSCKKL-UHFFFAOYSA-N	-1	1	403.460	1.001	40	0		HDABMM
O=C(Nc1cccc2ccccc21)[C@@H]1CC(=O)Nc2nc(N3CCOCC3)[n-]c(=O)c21	ZINC000020800138	527383668	/nfs/dbraw/zinc/38/36/68/527383668.db2.gz	GTGIVHNRPXMTDL-OAHLLOKOSA-N	-1	1	419.441	1.824	40	0		HDABMM
CCCNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(S(N)(=O)=O)cc2)ccc1C	ZINC000408600585	557514161	/nfs/dbraw/zinc/51/41/61/557514161.db2.gz	BBSGCQPAKXPJLB-UHFFFAOYSA-N	-1	1	411.505	1.583	40	0		HDABMM
NCC(=O)N[C@H](CSC(c1ccccc1)c1ccccc1)C(=O)NCC(=O)[O-]	ZINC000006574846	557708698	/nfs/dbraw/zinc/70/86/98/557708698.db2.gz	QDMLCXWTKSKHJD-MRXNPFEDSA-N	-1	1	401.488	1.154	40	0		HDABMM
CCOc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCOCC4)[n-]c(=O)c32)cc1	ZINC000019961033	558315525	/nfs/dbraw/zinc/31/55/25/558315525.db2.gz	WKRDHCYINXCLFQ-AWEZNQCLSA-N	-1	1	413.434	1.070	40	0		HDABMM
O=C(c1cccc([N-]S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)c1)N1CCOCC1	ZINC000012117086	558328870	/nfs/dbraw/zinc/32/88/70/558328870.db2.gz	TUWYSEGAKKBYNO-UHFFFAOYSA-N	-1	1	417.443	1.291	40	0		HDABMM
CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000036208772	558798266	/nfs/dbraw/zinc/79/82/66/558798266.db2.gz	ANMQWJBATIWADO-JQFCIGGWSA-N	-1	1	402.451	1.863	40	0		HDABMM
COCC(=O)N1CCc2nc([C@@H]3CCCCN3C(=O)Cc3ccccc3)[n-]c(=O)c2C1	ZINC000019592891	558943779	/nfs/dbraw/zinc/94/37/79/558943779.db2.gz	KZVGTGCKSNKJDG-IBGZPJMESA-N	-1	1	424.501	1.597	40	0		HDABMM
CCc1nnc([N-]C(=O)c2cc(S(=O)(=O)N3CCOCC3)c(C)s2)s1	ZINC000013996505	560831916	/nfs/dbraw/zinc/83/19/16/560831916.db2.gz	NYOJPUKPBOAJPG-UHFFFAOYSA-N	-1	1	402.523	1.744	40	0		HDABMM
CN(c1cccc([N-]S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)c1)S(C)(=O)=O	ZINC000223670003	568555598	/nfs/dbraw/zinc/55/55/98/568555598.db2.gz	YGWFYSBYDUVRHY-UHFFFAOYSA-N	-1	1	418.518	1.287	40	0		HDABMM
CCNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(C(=O)N(C)C)cc2)ccc1OC	ZINC000223785909	568559156	/nfs/dbraw/zinc/55/91/56/568559156.db2.gz	WDBZUUTVVJISMU-UHFFFAOYSA-N	-1	1	405.476	1.948	40	0		HDABMM
O=C1CCCN1c1ccc(S(=O)(=O)[N-]c2ccc3c(c2)ncn3CCO)cc1	ZINC000012147676	558338317	/nfs/dbraw/zinc/33/83/17/558338317.db2.gz	DUGKPILBGOUWIP-UHFFFAOYSA-N	-1	1	400.460	1.956	40	0		HDABMM
Cc1cnccc1C(=O)N1CCc2nc([C@H]3CCCN3C(=O)C3CC3)[n-]c(=O)c2C1	ZINC000019239444	558858134	/nfs/dbraw/zinc/85/81/34/558858134.db2.gz	VQPWVDDYLWXORB-GOSISDBHSA-N	-1	1	407.474	1.745	40	0		HDABMM
O=C(c1ccccn1)N1CCCC[C@@H]1c1nc2c(c(=O)[n-]1)CN(C(=O)C1CC1)CC2	ZINC000019400134	558882926	/nfs/dbraw/zinc/88/29/26/558882926.db2.gz	BGGHOBIKQYJFEO-GOSISDBHSA-N	-1	1	407.474	1.827	40	0		HDABMM
COCC(=O)N1CCCC[C@@H]1c1nc2c(c(=O)[n-]1)CN(C(=O)CC1CCCC1)CC2	ZINC000019592834	558943897	/nfs/dbraw/zinc/94/38/97/558943897.db2.gz	BPZSTUXALZWTNX-GOSISDBHSA-N	-1	1	416.522	1.935	40	0		HDABMM
COC(=O)c1ccc(NC(=O)CN2C(=O)SC(=C3SC(=O)[N-]C3=O)C2=O)cc1	ZINC000065090549	558970059	/nfs/dbraw/zinc/97/00/59/558970059.db2.gz	SJFFNWBHFYFSHU-ZHACJKMWSA-N	-1	1	421.412	1.302	40	0		HDABMM
CCOC(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(S(N)(=O)=O)cc2)cc1	ZINC000409117310	560679089	/nfs/dbraw/zinc/67/90/89/560679089.db2.gz	XIZHGVDSOMQWOF-UHFFFAOYSA-N	-1	1	414.461	1.077	40	0		HDABMM
COC(=O)c1cccc([N-]S(=O)(=O)c2ccc(OC)c(N3C(=O)CCC3=O)c2)c1	ZINC000222586445	568519417	/nfs/dbraw/zinc/51/94/17/568519417.db2.gz	DHZVMQUSUDBHEF-UHFFFAOYSA-N	-1	1	418.427	1.936	40	0		HDABMM
CNS(=O)(=O)c1ccc(C)c([N-]S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1	ZINC000223030852	568534917	/nfs/dbraw/zinc/53/49/17/568534917.db2.gz	SPEBNNRUHVOFRF-UHFFFAOYSA-N	-1	1	411.461	1.149	40	0		HDABMM
O=C(c1cc(=O)[nH]c(-c2ccccc2)n1)N1CCC[C@@](O)(CN2CCOCC2)CC1	ZINC000257237868	568786819	/nfs/dbraw/zinc/78/68/19/568786819.db2.gz	HIOHKXPWVAENMM-QFIPXVFZSA-N	-1	1	412.490	1.539	40	0		HDABMM
O=c1[n-]c(Cn2nnc(-c3ccccc3)n2)nc2c1nnn2Cc1ccc(F)cc1	ZINC000035311672	557687594	/nfs/dbraw/zinc/68/75/94/557687594.db2.gz	RCTGMVUJUIYQMG-UHFFFAOYSA-N	-1	1	403.381	1.816	40	0		HDABMM
CC[C@H](C)N1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(N[C@H]2CCC(=O)[O-])C(=O)Nc2ccc(Cl)cc21	ZINC000035375370	558790736	/nfs/dbraw/zinc/79/07/36/558790736.db2.gz	SUUCXYAJPPITLV-VTVDLTLBSA-N	-1	1	419.865	1.724	40	0		HDABMM
COCC(=O)N1CCC[C@H]1c1nc2c(c(=O)[n-]1)CN(C(=O)c1ccc(C)s1)CC2	ZINC000019217016	558850637	/nfs/dbraw/zinc/85/06/37/558850637.db2.gz	BQIJISIFGVVCQT-HNNXBMFYSA-N	-1	1	416.503	1.648	40	0		HDABMM
COCC(=O)N1CCC[C@H]1c1nc2c(c(=O)[n-]1)CN(C(=O)c1cccs1)CC2	ZINC000019592821	558943730	/nfs/dbraw/zinc/94/37/30/558943730.db2.gz	COWDZLQYDLFIGQ-AWEZNQCLSA-N	-1	1	402.476	1.340	40	0		HDABMM
COc1ccc(-c2csc(CCNC(=O)Cc3c(C)nc4[n-]cnn4c3=O)n2)cc1	ZINC000100771964	559140368	/nfs/dbraw/zinc/14/03/68/559140368.db2.gz	QMXCHOZPEAZEBL-UHFFFAOYSA-N	-1	1	424.486	1.760	40	0		HDABMM
CC(C)(C)N1C(=O)[C@H]2[C@@H](CCC(=O)[O-])N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C1=O	ZINC000104163298	559158676	/nfs/dbraw/zinc/15/86/76/559158676.db2.gz	WLEQSPJYLSONTB-CPJALAGPSA-N	-1	1	419.865	1.724	40	0		HDABMM
COc1ccc(-c2noc(C[N-]S(=O)(=O)c3ccc4c(c3)OCCO4)n2)cc1	ZINC000223764962	568558458	/nfs/dbraw/zinc/55/84/58/568558458.db2.gz	DZVLGSZBAJUJRM-UHFFFAOYSA-N	-1	1	403.416	1.995	40	0		HDABMM
COc1ccc(OC)c(CC(=O)N2CCc3nc(N4CCCCC4)[n-]c(=O)c3C2)c1	ZINC000012144547	132355127	/nfs/dbraw/zinc/35/51/27/132355127.db2.gz	UOQDNPNTJWOAOY-UHFFFAOYSA-N	-1	1	412.490	1.905	40	0		HDABMM
COc1cccc([N-]S(=O)(=O)c2ccc(OCC(=O)N3CCOCC3)cc2)c1	ZINC000408602153	557522956	/nfs/dbraw/zinc/52/29/56/557522956.db2.gz	HYZJGCVDDZGEQE-UHFFFAOYSA-N	-1	1	406.460	1.734	40	0		HDABMM
COCC(=O)N1CCc2nc([C@H]3CCCCN3C(=O)c3ccccc3C)[n-]c(=O)c2C1	ZINC000019236781	558855925	/nfs/dbraw/zinc/85/59/25/558855925.db2.gz	SOWYQGBMXSXHCX-LJQANCHMSA-N	-1	1	424.501	1.977	40	0		HDABMM
COCC(=O)N1CCCC[C@@H]1c1nc2c(c(=O)[n-]1)CN(C(=O)C1CCCC1)CC2	ZINC000019592830	558943707	/nfs/dbraw/zinc/94/37/07/558943707.db2.gz	BKFCFLIZWWTTBX-QGZVFWFLSA-N	-1	1	402.495	1.545	40	0		HDABMM
CCOc1cc(C)nc(N2CCc3c(nc(N4C[C@H](C)O[C@@H](C)C4)[n-]c3=O)C2)n1	ZINC000257319309	559012147	/nfs/dbraw/zinc/01/21/47/559012147.db2.gz	VRUVREFWCZOJLV-KBPBESRZSA-N	-1	1	400.483	1.856	40	0		HDABMM
CC[C@@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCC(=O)[O-])N[C@@]21C(=O)Nc2ccc(Cl)cc21	ZINC000102856019	559153306	/nfs/dbraw/zinc/15/33/06/559153306.db2.gz	SUUCXYAJPPITLV-LHNMOFJWSA-N	-1	1	419.865	1.724	40	0		HDABMM
CS(=O)(=O)[N-]c1cc(-c2noc([C@@H]3CCCN3Cc3cccnc3)n2)ccn1	ZINC000035425579	560080887	/nfs/dbraw/zinc/08/08/87/560080887.db2.gz	CNARVDDCCYFWAS-HNNXBMFYSA-N	-1	1	400.464	2.235	40	0	biogenic,in-vitro	HDABMM
COc1cccc(-c2noc(C[N-]S(=O)(=O)c3ccc4c(c3)OCCO4)n2)c1	ZINC000223764884	568558480	/nfs/dbraw/zinc/55/84/80/568558480.db2.gz	HDKITVAVQWISJK-UHFFFAOYSA-N	-1	1	403.416	1.995	40	0		HDABMM
COC(=O)c1cccc(S(=O)(=O)[N-]c2cc(C(=O)OC)cc(C(=O)OC)c2)c1	ZINC000223794398	568559379	/nfs/dbraw/zinc/55/93/79/568559379.db2.gz	VBNFENANQCYTRE-UHFFFAOYSA-N	-1	1	407.400	1.847	40	0		HDABMM
O=C(N[C@H]1CCS(=O)(=O)C1)c1cccc([N-]S(=O)(=O)c2ccc(F)cc2)c1	ZINC000575422634	569026338	/nfs/dbraw/zinc/02/63/38/569026338.db2.gz	MIYIHLLNEMXNTC-HNNXBMFYSA-N	-1	1	412.464	1.543	40	0		HDABMM
COc1ccc(S(=O)(=O)[N-]c2ccc(C(N)=O)cc2)cc1C(=O)N1CCOCC1	ZINC000007360813	569337290	/nfs/dbraw/zinc/33/72/90/569337290.db2.gz	WGRIPAXMFZCXBD-UHFFFAOYSA-N	-1	1	419.459	1.067	40	0		HDABMM
CC(C)C[C@@H](NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)C(=O)[O-]	ZINC000005501045	557658341	/nfs/dbraw/zinc/65/83/41/557658341.db2.gz	QDSCJZMMRKBXNR-IAGOWNOFSA-N	-1	1	402.451	1.863	40	0		HDABMM
O=C([O-])c1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C(O)c2cccnc2)cc1	ZINC000011859297	558289793	/nfs/dbraw/zinc/28/97/93/558289793.db2.gz	STPNFWCLOASSPC-DCGLDWPTSA-N	-1	1	409.320	1.884	40	0		HDABMM
O=c1[n-]c(N2CCCC2)nc2c1CN(Cc1nnnn1CCc1ccccc1)CC2	ZINC000012113746	558327038	/nfs/dbraw/zinc/32/70/38/558327038.db2.gz	MOTAGZSLTAIFMC-UHFFFAOYSA-N	-1	1	406.494	1.158	40	0		HDABMM
CN1CCC([N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)CC1	ZINC000223550833	568551518	/nfs/dbraw/zinc/55/15/18/568551518.db2.gz	OQJYQLPBCNSXDI-UHFFFAOYSA-N	-1	1	415.928	1.816	40	0		HDABMM
COc1ccc(-c2noc(C[N-]S(=O)(=O)c3ccc(S(C)(=O)=O)cc3)n2)cc1	ZINC000223777415	568558764	/nfs/dbraw/zinc/55/87/64/568558764.db2.gz	NXXBJQMLUKCNQQ-UHFFFAOYSA-N	-1	1	423.472	1.627	40	0		HDABMM
CNC(=O)c1cc(S(=O)(=O)[N-]c2cccc(N3CCCC3=O)c2)ccc1OC	ZINC000223784496	568558939	/nfs/dbraw/zinc/55/89/39/568558939.db2.gz	HURWKVWKCCDIRB-UHFFFAOYSA-N	-1	1	403.460	1.982	40	0		HDABMM
Cc1cc(F)ccc1S(=O)(=O)[N-]c1ccc(S(=O)(=O)N2CCOCC2)cc1	ZINC000225592591	568655536	/nfs/dbraw/zinc/65/55/36/568655536.db2.gz	RIIBUPUZKHJLMY-UHFFFAOYSA-N	-1	1	414.480	1.956	40	0		HDABMM
CNC(=O)c1cc(S(=O)(=O)[N-]c2ccc3c(c2)n(C)c(=O)n3C)ccc1OC	ZINC000026111899	569349950	/nfs/dbraw/zinc/34/99/50/569349950.db2.gz	SGNGBQIMYQMORV-UHFFFAOYSA-N	-1	1	404.448	1.046	40	0		HDABMM
Cn1c2cc([N-]S(=O)(=O)c3ccccc3)c(N3CCOCC3)cc2n(C)c1=O	ZINC000408531188	557302939	/nfs/dbraw/zinc/30/29/39/557302939.db2.gz	NKTYEAQXMSZETI-UHFFFAOYSA-N	-1	1	402.476	1.514	40	0		HDABMM
COC(=O)c1cc([N-]S(=O)(=O)c2ccc(C)c(C(N)=O)c2)cc(C(=O)OC)c1	ZINC000408583231	557487351	/nfs/dbraw/zinc/48/73/51/557487351.db2.gz	GOSHHWAHYFYCBL-UHFFFAOYSA-N	-1	1	406.416	1.468	40	0		HDABMM
CCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(N[C@H]2CCC(=O)[O-])C(=O)Nc2c1ccc(C)c2C	ZINC000008971904	557817076	/nfs/dbraw/zinc/81/70/76/557817076.db2.gz	BBCUDCJPHRPQOY-KLMMPHRKSA-N	-1	1	413.474	1.689	40	0		HDABMM
Cc1cnccc1C(=O)N1CCc2nc([C@@H]3CCCN3C(=O)C3CC3)[n-]c(=O)c2C1	ZINC000019239443	558858112	/nfs/dbraw/zinc/85/81/12/558858112.db2.gz	VQPWVDDYLWXORB-SFHVURJKSA-N	-1	1	407.474	1.745	40	0		HDABMM
CCCC(=O)N1CCC[C@@H]1c1nc2c(c(=O)[n-]1)CN(C(=O)c1ccnn1CC)CC2	ZINC000019501350	558899262	/nfs/dbraw/zinc/89/92/62/558899262.db2.gz	OOPRWVOGWHKCBD-MRXNPFEDSA-N	-1	1	412.494	1.648	40	0		HDABMM
CCn1nccc1C(=O)N1CCc2nc([C@H]3CCCN3C(=O)C3CCC3)[n-]c(=O)c2C1	ZINC000019524158	558905408	/nfs/dbraw/zinc/90/54/08/558905408.db2.gz	WNTSDESOQVGENM-QGZVFWFLSA-N	-1	1	424.505	1.648	40	0		HDABMM
COCC(=O)N1CCC[C@@H]1c1nc2c(c(=O)[n-]1)CN(C(=O)CC1CCCCC1)CC2	ZINC000019592816	558943666	/nfs/dbraw/zinc/94/36/66/558943666.db2.gz	KSVRYHGLUKMFFZ-GOSISDBHSA-N	-1	1	416.522	1.935	40	0		HDABMM
CC(=O)N1CCN(CC[C@H]2CN(C(=O)c3cccs3)CC[C@H]2CC(=O)[O-])CC1	ZINC000020463261	560093010	/nfs/dbraw/zinc/09/30/10/560093010.db2.gz	KNRNRSYHOADMNL-IRXDYDNUSA-N	-1	1	407.536	1.855	40	0	biogenic,in-vitro	HDABMM
CC[C@@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CCC(=O)[O-])N[C@@]21C(=O)Nc2ccc(Cl)cc21	ZINC000005348222	568443300	/nfs/dbraw/zinc/44/33/00/568443300.db2.gz	SUUCXYAJPPITLV-RKQIXSEDSA-N	-1	1	419.865	1.724	40	0		HDABMM
COC(=O)c1cc([N-]S(=O)(=O)c2cc3oc(=O)[nH]c3cc2C)cc(C(=O)OC)c1	ZINC000223321741	568545206	/nfs/dbraw/zinc/54/52/06/568545206.db2.gz	FAZACYCCEUQKAY-UHFFFAOYSA-N	-1	1	420.399	1.804	40	0		HDABMM
Cc1cc(S(=O)(=O)Nc2nc(N)nc(N3N=CC[C@H]3C)n2)c([S-])cc1Cl	ZINC000073314847	571307825	/nfs/dbraw/zinc/30/78/25/571307825.db2.gz	TVHNFOKNVLGAGO-MRVPVSSYSA-N	-1	1	413.916	2.090	40	0		HDABMM
C[C@H]1CCCCN1c1nc2c(c(=O)[n-]1)[C@@H](C(=O)NCCc1ccccc1)CC(=O)N2	ZINC000040389093	526252809	/nfs/dbraw/zinc/25/28/09/526252809.db2.gz	IKWVWULFBSXKMN-HOCLYGCPSA-N	-1	1	409.490	1.933	40	0		HDABMM
O=C([O-])c1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C(O)c2cccnc2)cc1	ZINC000000951776	557124615	/nfs/dbraw/zinc/12/46/15/557124615.db2.gz	STPNFWCLOASSPC-IIYDPXPESA-N	-1	1	409.320	1.884	40	0		HDABMM
NCC(=O)N[C@@H](CSC(c1ccccc1)c1ccccc1)C(=O)NCC(=O)[O-]	ZINC000001578130	557273588	/nfs/dbraw/zinc/27/35/88/557273588.db2.gz	QDMLCXWTKSKHJD-INIZCTEOSA-N	-1	1	401.488	1.154	40	0		HDABMM
NS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(NC(=O)N3CCCC3)cc2)cc1	ZINC000408564053	557470806	/nfs/dbraw/zinc/47/08/06/557470806.db2.gz	XHPZYMNAECBFGX-UHFFFAOYSA-N	-1	1	424.504	1.763	40	0		HDABMM
O=C(c1ccncc1)N1CCCC[C@H]1c1nc2c(c(=O)[n-]1)CN(C(=O)C1CC1)CC2	ZINC000019404863	558884722	/nfs/dbraw/zinc/88/47/22/558884722.db2.gz	XRCHRGQGLZDGKL-SFHVURJKSA-N	-1	1	407.474	1.827	40	0		HDABMM
CCC(CC)C(=O)N1CCCC[C@@H]1c1nc2c(c(=O)[n-]1)CN(S(=O)(=O)CC)CC2	ZINC000019500196	558898329	/nfs/dbraw/zinc/89/83/29/558898329.db2.gz	RWDVDSWNKAPLIW-QGZVFWFLSA-N	-1	1	424.567	1.968	40	0		HDABMM
COCC(=O)N1CCCC[C@H]1c1nc2c(c(=O)[n-]1)CN(C(=O)C1CCCC1)CC2	ZINC000019592831	558943627	/nfs/dbraw/zinc/94/36/27/558943627.db2.gz	BKFCFLIZWWTTBX-KRWDZBQOSA-N	-1	1	402.495	1.545	40	0		HDABMM
COc1ccc2c(c1)[n+]([O-])c(C(=O)C=C([O-])C(=O)Nc1cccc(C)c1C)c(C)[n+]2[O-]	ZINC000102950869	559153770	/nfs/dbraw/zinc/15/37/70/559153770.db2.gz	WLFQEGOQOIZBGU-UHFFFAOYSA-N	-1	1	423.425	1.821	40	0		HDABMM
CC(C)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCOCC4)[n-]c(=O)c32)cc1	ZINC000022610500	558501914	/nfs/dbraw/zinc/50/19/14/558501914.db2.gz	MBSAYMCNYRJARC-HNNXBMFYSA-N	-1	1	411.462	1.794	40	0		HDABMM
COc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N3CCOCC3)cc2)cc1OC	ZINC000014253781	558650680	/nfs/dbraw/zinc/65/06/80/558650680.db2.gz	VVYRVFGVGFATMD-UHFFFAOYSA-N	-1	1	406.460	1.977	40	0		HDABMM
CN1c2ccccc2[C@@]2(N[C@H](CCC(=O)[O-])[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]32)C1=O	ZINC000015303350	558731193	/nfs/dbraw/zinc/73/11/93/558731193.db2.gz	ADSGPJHIKAIOOG-ALIIGJLFSA-N	-1	1	419.437	1.501	40	0		HDABMM
COCC(=O)N1CCc2nc([C@@H]3CCCCN3C(=O)c3ccncc3)[n-]c(=O)c2C1	ZINC000019592915	558943858	/nfs/dbraw/zinc/94/38/58/558943858.db2.gz	IMOIESBAOOBMBH-KRWDZBQOSA-N	-1	1	411.462	1.063	40	0		HDABMM
CCOc1cc(C)nc(N2CCc3c(nc(N4C[C@@H](C)O[C@@H](C)C4)[n-]c3=O)C2)n1	ZINC000072389547	558970019	/nfs/dbraw/zinc/97/00/19/558970019.db2.gz	VRUVREFWCZOJLV-OKILXGFUSA-N	-1	1	400.483	1.443	40	0		HDABMM
CCOc1ccccc1NC(=O)C([O-])=CC(=O)c1c(C)[n+]([O-])c2ccccc2[n+]1[O-]	ZINC000102964619	559153915	/nfs/dbraw/zinc/15/39/15/559153915.db2.gz	RRJWXDNOCAEJAS-UHFFFAOYSA-N	-1	1	409.398	1.594	40	0		HDABMM
CCCCN1C(=O)[C@H]2[C@@H](CCC(=O)[O-])N[C@@]3(C(=O)Nc4c3cccc4Cl)[C@@H]2C1=O	ZINC000103088071	559154478	/nfs/dbraw/zinc/15/44/78/559154478.db2.gz	GYFWRYXSDZIQRQ-CPJALAGPSA-N	-1	1	419.865	1.725	40	0		HDABMM
CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N3CCN(C)CC3)cc2)cc1	ZINC000170551428	560767279	/nfs/dbraw/zinc/76/72/79/560767279.db2.gz	HMRMNAAMXXDUHY-UHFFFAOYSA-N	-1	1	416.503	1.833	40	0		HDABMM
COc1cccc(-c2noc(C[N-]S(=O)(=O)c3ccc(S(C)(=O)=O)cc3)n2)c1	ZINC000223777334	568558812	/nfs/dbraw/zinc/55/88/12/568558812.db2.gz	OVTNAEIQMVBWJC-UHFFFAOYSA-N	-1	1	423.472	1.627	40	0		HDABMM
Cc1ccc2[nH]c(C(=O)[O-])c(CN3CCOC[C@@]4(Cc5c(nc(N)nc5N)O4)C3)c2c1	ZINC000257319913	568810469	/nfs/dbraw/zinc/81/04/69/568810469.db2.gz	VUORYPVYGKKBDY-OAQYLSRUSA-N	-1	1	424.461	1.335	40	0		HDABMM
C[C@@H]1CCCCN1c1nc2c(c(=O)[n-]1)[C@@H](C(=O)NCCc1ccccc1)CC(=O)N2	ZINC000040389091	524119822	/nfs/dbraw/zinc/11/98/22/524119822.db2.gz	IKWVWULFBSXKMN-ZBFHGGJFSA-N	-1	1	409.490	1.933	40	0		HDABMM
Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NCCN3CCOCC3)cc2)cc1	ZINC000408629758	557564503	/nfs/dbraw/zinc/56/45/03/557564503.db2.gz	HNHQMQDWZNWRBK-UHFFFAOYSA-N	-1	1	403.504	1.858	40	0		HDABMM
CC(C)C[C@H](NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)C(=O)[O-]	ZINC000005501035	557658406	/nfs/dbraw/zinc/65/84/06/557658406.db2.gz	QDSCJZMMRKBXNR-SJORKVTESA-N	-1	1	402.451	1.863	40	0		HDABMM
CCOc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCOCC4)[n-]c(=O)c32)cc1	ZINC000019961029	558315518	/nfs/dbraw/zinc/31/55/18/558315518.db2.gz	WKRDHCYINXCLFQ-CQSZACIVSA-N	-1	1	413.434	1.070	40	0		HDABMM
CC(C)S(=O)(=O)N1CCc2nc([C@@H]3CCCCN3C(=O)C3CC3)[n-]c(=O)c2C1	ZINC000019451070	558889080	/nfs/dbraw/zinc/88/90/80/558889080.db2.gz	NDGYTQNROYEUTF-INIZCTEOSA-N	-1	1	408.524	1.330	40	0		HDABMM
COc1cccc(CC(=O)N2CCc3c(nc(N4C[C@@H](C)O[C@H](C)C4)[n-]c3=O)C2)c1	ZINC000072346959	558943734	/nfs/dbraw/zinc/94/37/34/558943734.db2.gz	IVBKPPYWEMUWTH-HUUCEWRRSA-N	-1	1	412.490	1.520	40	0		HDABMM
CCOc1ccc(NC(=O)C([O-])=CC(=O)c2c[n+]([O-])c3cc(C)c(C)cc3[n+]2[O-])cc1	ZINC000102961724	559153907	/nfs/dbraw/zinc/15/39/07/559153907.db2.gz	ODGIYOJXUVTTMH-UHFFFAOYSA-N	-1	1	423.425	1.903	40	0		HDABMM
Cc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)cc1C(=O)N1CCOCC1	ZINC000004937808	560615944	/nfs/dbraw/zinc/61/59/44/560615944.db2.gz	UZBUBTDIALSNOU-UHFFFAOYSA-N	-1	1	404.444	1.997	40	0		HDABMM
COC(=O)c1ccc([N-]S(=O)(=O)c2ccc(OC)c(N3C(=O)CCC3=O)c2)cc1	ZINC000225640226	568659150	/nfs/dbraw/zinc/65/91/50/568659150.db2.gz	OIWNXLASCJKHTB-UHFFFAOYSA-N	-1	1	418.427	1.936	40	0		HDABMM
CN1c2ccccc2[C@@]2(N[C@H](CCC(=O)[O-])[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)C1=O	ZINC000245294768	568736093	/nfs/dbraw/zinc/73/60/93/568736093.db2.gz	ADSGPJHIKAIOOG-ZMHGRXQUSA-N	-1	1	419.437	1.501	40	0		HDABMM
COc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N[C@H]3CCS(=O)(=O)C3)cc2)cc1	ZINC000575424529	569026418	/nfs/dbraw/zinc/02/64/18/569026418.db2.gz	AXLCVVVQVDRYOY-HNNXBMFYSA-N	-1	1	424.500	1.413	40	0		HDABMM
COC(=O)c1ccc(CS(=O)(=O)[N-]c2cc(C(=O)OC)cc(C(=O)OC)c2)cc1	ZINC000020491913	522049374	/nfs/dbraw/zinc/04/93/74/522049374.db2.gz	QENJXBJHQIJYFH-UHFFFAOYSA-N	-1	1	421.427	1.988	40	0		HDABMM
NC(=O)NC(=O)[C@H]1CC(=O)Nc2nc(Nc3cccc(C(F)(F)F)c3)[n-]c(=O)c21	ZINC000040400347	526927673	/nfs/dbraw/zinc/92/76/73/526927673.db2.gz	OONFHDRODWIQBS-QMMMGPOBSA-N	-1	1	410.312	1.153	40	0		HDABMM
[NH3+]CCCC[C@H](N[C@@H](CCC1CCCCC1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000044699682	527177070	/nfs/dbraw/zinc/17/70/70/527177070.db2.gz	QYSKCMYFYQRFSL-BZSNNMDCSA-N	-1	1	411.543	1.963	40	0	in-vitro	HDABMM
CCOc1ccc(S(=O)(=O)[N-]c2ccc(S(N)(=O)=O)cc2)cc1NC(C)=O	ZINC000408558334	557455474	/nfs/dbraw/zinc/45/54/74/557455474.db2.gz	QQNZIDLEODIGLC-UHFFFAOYSA-N	-1	1	413.477	1.492	40	0		HDABMM
CN1c2ccccc2[C@@]2(N[C@@H](CCC(=O)[O-])[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)C1=O	ZINC000004581191	557569759	/nfs/dbraw/zinc/56/97/59/557569759.db2.gz	ADSGPJHIKAIOOG-HZNUMKHLSA-N	-1	1	419.437	1.501	40	0		HDABMM
CC[C@@H](C)N1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(N[C@H]2CCC(=O)[O-])C(=O)Nc2c1cccc2Cl	ZINC000008971521	557816806	/nfs/dbraw/zinc/81/68/06/557816806.db2.gz	ATFWJRIGFZWQIY-WGNOFXQFSA-N	-1	1	419.865	1.724	40	0		HDABMM
CCNC(=O)[C@@H]1CC(=O)Nc2nc(N3CCC(Cc4ccccc4)CC3)[n-]c(=O)c21	ZINC000019821393	558290805	/nfs/dbraw/zinc/29/08/05/558290805.db2.gz	LDQNKJWKQUDCNY-MRXNPFEDSA-N	-1	1	409.490	1.791	40	0		HDABMM
CC1CCN(c2nc3c(c(=O)[n-]2)[C@H](C(=O)NCCc2ccccc2)CC(=O)N3)CC1	ZINC000022610237	558501653	/nfs/dbraw/zinc/50/16/53/558501653.db2.gz	ICVMWPBRXGUSAU-MRXNPFEDSA-N	-1	1	409.490	1.791	40	0		HDABMM
COCC(=O)N1CCc2nc([C@@H]3CCCCN3C(=O)c3ccccc3C)[n-]c(=O)c2C1	ZINC000019236780	558855872	/nfs/dbraw/zinc/85/58/72/558855872.db2.gz	SOWYQGBMXSXHCX-IBGZPJMESA-N	-1	1	424.501	1.977	40	0		HDABMM
Cc1nc2[n-]cnn2c(=O)c1CCC(=O)NCC1(c2cccc(F)c2)CCOCC1	ZINC000019718631	558982019	/nfs/dbraw/zinc/98/20/19/558982019.db2.gz	ALPMTTYZWLNHDG-UHFFFAOYSA-N	-1	1	413.453	1.662	40	0		HDABMM
COc1ccc(S(=O)(=O)[N-]c2ccc(C(N)=O)cc2)cc1N1C(=O)CCC1=O	ZINC000224631262	568589641	/nfs/dbraw/zinc/58/96/41/568589641.db2.gz	YAOGTMCUXIBIBC-UHFFFAOYSA-N	-1	1	403.416	1.248	40	0		HDABMM
COc1ccc(S(=O)(=O)[N-]c2ccc(C(N)=O)cc2)cc1C(=O)N1CCCC1	ZINC000007361430	569337297	/nfs/dbraw/zinc/33/72/97/569337297.db2.gz	XLPOPSSXWFESTO-UHFFFAOYSA-N	-1	1	403.460	1.831	40	0		HDABMM
CC(=O)Nc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCCCC4)[n-]c(=O)c32)cc1	ZINC000019818977	558289039	/nfs/dbraw/zinc/28/90/39/558289039.db2.gz	CYXQQNMVEMSYPX-OAHLLOKOSA-N	-1	1	424.461	1.783	40	0		HDABMM
CS(=O)(=O)[N-]c1cc(-c2noc([C@@H]3CCCN3Cc3ccncc3)n2)ccn1	ZINC000035425582	560080970	/nfs/dbraw/zinc/08/09/70/560080970.db2.gz	ZIJAPMIPUKKPHO-HNNXBMFYSA-N	-1	1	400.464	2.235	40	0	biogenic,in-vitro	HDABMM
CC(=O)c1ccc(S(=O)(=O)N2CCc3nc(N4CCCCC4)[n-]c(=O)c3C2)cc1	ZINC000013564782	560813150	/nfs/dbraw/zinc/81/31/50/560813150.db2.gz	KWJRVGWHJTZQDB-UHFFFAOYSA-N	-1	1	416.503	1.710	40	0		HDABMM
Cc1cc(S(=O)(=O)Nc2nc(N)nc(N3N=CC[C@@H]3C)n2)c([S-])cc1Cl	ZINC000073314850	571307916	/nfs/dbraw/zinc/30/79/16/571307916.db2.gz	TVHNFOKNVLGAGO-QMMMGPOBSA-N	-1	1	413.916	2.090	40	0		HDABMM
CCNC(=O)[C@H]1CC(=O)Nc2nc(N3CCC(Cc4ccccc4)CC3)[n-]c(=O)c21	ZINC000019821395	558290790	/nfs/dbraw/zinc/29/07/90/558290790.db2.gz	LDQNKJWKQUDCNY-INIZCTEOSA-N	-1	1	409.490	1.791	40	0		HDABMM
CS(=O)(=O)N1CCc2nc([C@H]3CCCCN3C(=O)c3ccsc3)[n-]c(=O)c2C1	ZINC000019572648	558930845	/nfs/dbraw/zinc/93/08/45/558930845.db2.gz	NDSHFTUELXDMTE-OAHLLOKOSA-N	-1	1	422.532	1.517	40	0		HDABMM
CCOc1cc(CNn2cn[n-]c2=S)cc(Br)c1OCC(N)=O	ZINC000008253740	560753409	/nfs/dbraw/zinc/75/34/09/560753409.db2.gz	WTAMIDMXRHIWGH-UHFFFAOYSA-N	-1	1	402.274	1.710	40	0		HDABMM
Cn1c2ccc([N-]S(=O)(=O)c3ccc(N4C(=O)CCC4=O)cc3)cc2n(C)c1=O	ZINC000225083225	568613082	/nfs/dbraw/zinc/61/30/82/568613082.db2.gz	LDNMKYRBDUVZRB-UHFFFAOYSA-N	-1	1	414.443	1.331	40	0		HDABMM
COc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)cc1	ZINC000575424537	569026468	/nfs/dbraw/zinc/02/64/68/569026468.db2.gz	AXLCVVVQVDRYOY-OAHLLOKOSA-N	-1	1	424.500	1.413	40	0		HDABMM
COc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)N[C@@H]3CCS(=O)(=O)C3)c2)cc1	ZINC000575426269	569027019	/nfs/dbraw/zinc/02/70/19/569027019.db2.gz	QBDBCOLVIJWGOI-OAHLLOKOSA-N	-1	1	424.500	1.413	40	0		HDABMM
O=C(CCn1c(=O)oc2ccccc21)N1CCc2c(=O)[n-]c(N3CCCC3)nc2C1	ZINC000012181506	558343021	/nfs/dbraw/zinc/34/30/21/558343021.db2.gz	ZVLYGRDZAFZFME-UHFFFAOYSA-N	-1	1	409.446	1.253	40	0		HDABMM
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)[N-]c1ccc(F)cc1F	ZINC000021010708	558429063	/nfs/dbraw/zinc/42/90/63/558429063.db2.gz	ASNJPZDXBSMVSA-GFCCVEGCSA-N	-1	1	405.448	1.939	40	0		HDABMM
COCC(=O)N1CCc2nc([C@H]3CCCCN3C(=O)c3ccccc3)[n-]c(=O)c2C1	ZINC000019592912	558943809	/nfs/dbraw/zinc/94/38/09/558943809.db2.gz	RHPWFOHOBXEERE-GOSISDBHSA-N	-1	1	410.474	1.668	40	0		HDABMM
COCC(=O)N1CCc2nc([C@H]3CCCCN3C(=O)C3CCCC3)[n-]c(=O)c2C1	ZINC000019592884	558943866	/nfs/dbraw/zinc/94/38/66/558943866.db2.gz	UXVXKIXGRMZBCS-QGZVFWFLSA-N	-1	1	402.495	1.545	40	0		HDABMM
Cc1cccc(-c2noc(C[N-]S(=O)(=O)c3ccc(S(C)(=O)=O)cc3)n2)c1	ZINC000223776975	568558817	/nfs/dbraw/zinc/55/88/17/568558817.db2.gz	GWMBLWJCYHPJLW-UHFFFAOYSA-N	-1	1	407.473	1.927	40	0		HDABMM
O=C(N1CCc2c(=O)[n-]c(N3CCOCC3)nc2C1)C1(c2ccc(Cl)cc2)CC1	ZINC000012181405	132355954	/nfs/dbraw/zinc/35/59/54/132355954.db2.gz	LQUZOOQVQZOKBB-UHFFFAOYSA-N	-1	1	414.893	1.876	40	0		HDABMM
CC(C)NC(=O)[C@H](C)Oc1ccc(S(=O)(=O)[N-]c2ccc(C(N)=O)cc2)cc1	ZINC000408597295	557516737	/nfs/dbraw/zinc/51/67/37/557516737.db2.gz	YKVBGWPRWAAIMP-ZDUSSCGKSA-N	-1	1	405.476	1.878	40	0		HDABMM
Cc1ccc(S(=O)(=O)[N-]c2ccc(C(N)=O)cc2)cc1C(=O)N1CCOCC1	ZINC000408611266	557529106	/nfs/dbraw/zinc/52/91/06/557529106.db2.gz	WKDFEBKNEWKNBJ-UHFFFAOYSA-N	-1	1	403.460	1.367	40	0		HDABMM
Cc1ccc(C(=O)NCCN2CCOCC2)cc1S(=O)(=O)[N-]c1ccccc1	ZINC000408619325	557536545	/nfs/dbraw/zinc/53/65/45/557536545.db2.gz	LRJDEEVHWPLGMH-UHFFFAOYSA-N	-1	1	403.504	1.858	40	0		HDABMM
CCc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)N[C@@H]3CCS(=O)(=O)C3)c2)cc1	ZINC000575419874	558771324	/nfs/dbraw/zinc/77/13/24/558771324.db2.gz	ABUAEKDQCYMIIP-QGZVFWFLSA-N	-1	1	422.528	1.967	40	0		HDABMM
CCOc1ccccc1NC(=O)[C@@H]1CC(=O)Nc2nc(N3CCOCC3)[n-]c(=O)c21	ZINC000038828135	558815804	/nfs/dbraw/zinc/81/58/04/558815804.db2.gz	WZDVLPBLOUPLTA-GFCCVEGCSA-N	-1	1	413.434	1.070	40	0		HDABMM
CCn1nccc1C(=O)N1CCc2nc([C@@H]3CCCN3C(=O)C3CCC3)[n-]c(=O)c2C1	ZINC000019524157	558905424	/nfs/dbraw/zinc/90/54/24/558905424.db2.gz	WNTSDESOQVGENM-KRWDZBQOSA-N	-1	1	424.505	1.648	40	0		HDABMM
O=c1[n-]c(-c2ccccn2)nc2c1CCN(Cc1ccnc(N3CCSCC3)n1)C2	ZINC000072336813	558937369	/nfs/dbraw/zinc/93/73/69/558937369.db2.gz	HACSAOOLMLBMAX-UHFFFAOYSA-N	-1	1	421.530	1.733	40	0		HDABMM
COCC(=O)N1CCCC[C@H]1c1nc2c(c(=O)[n-]1)CN(C(=O)C1CCCCC1)CC2	ZINC000019592833	558943671	/nfs/dbraw/zinc/94/36/71/558943671.db2.gz	NRKUZRUFCGNPLT-SFHVURJKSA-N	-1	1	416.522	1.935	40	0		HDABMM
COCc1c(C)onc1C(=O)N1CCc2nc(N3CCC[C@H](C)C3)[n-]c(=O)c2C1	ZINC000019666807	558956445	/nfs/dbraw/zinc/95/64/45/558956445.db2.gz	SGRZSKMJNPHYGU-LBPRGKRZSA-N	-1	1	401.467	1.648	40	0		HDABMM
CNS(=O)(=O)c1ccc(C)c([N-]S(=O)(=O)c2ccc(OC)c(OC)c2)c1	ZINC000222978626	568532943	/nfs/dbraw/zinc/53/29/43/568532943.db2.gz	QUXIKZZTFBWCPW-UHFFFAOYSA-N	-1	1	400.478	1.721	40	0		HDABMM
CCc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N[C@H]3CCS(=O)(=O)C3)cc2)cc1	ZINC000575420835	569025779	/nfs/dbraw/zinc/02/57/79/569025779.db2.gz	KLYFVYXWAREEJA-KRWDZBQOSA-N	-1	1	422.528	1.967	40	0		HDABMM
O=C([O-])c1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C(O)c2cccnc2)cc1	ZINC000004269941	557534132	/nfs/dbraw/zinc/53/41/32/557534132.db2.gz	STPNFWCLOASSPC-GDZNZVCISA-N	-1	1	409.320	1.884	40	0		HDABMM
CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)C(=O)[O-]	ZINC000005501037	557658431	/nfs/dbraw/zinc/65/84/31/557658431.db2.gz	QDSCJZMMRKBXNR-IRXDYDNUSA-N	-1	1	402.451	1.863	40	0		HDABMM
Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)NCCN3CCOCC3)c2)cc1	ZINC000023155543	558539589	/nfs/dbraw/zinc/53/95/89/558539589.db2.gz	GJVICVRYJBWAOS-UHFFFAOYSA-N	-1	1	403.504	1.858	40	0		HDABMM
Cc1nc2cc(C(=O)N3CCc4c(nc(N5CCOCC5)[n-]c4=O)C3)ccc2n1C	ZINC000072346914	558943538	/nfs/dbraw/zinc/94/35/38/558943538.db2.gz	FZKDXWDIGXJTBF-UHFFFAOYSA-N	-1	1	408.462	1.000	40	0		HDABMM
O=C(c1csc2c1CCCC2)N1CCc2c(nc(N3CCOCC3)[n-]c2=O)C1	ZINC000072346916	558943694	/nfs/dbraw/zinc/94/36/94/558943694.db2.gz	GTRWKHMVXNXNFV-UHFFFAOYSA-N	-1	1	400.504	1.745	40	0		HDABMM
CS(=O)(=O)[N-]c1cc(-c2noc([C@@H]3CCCN3Cc3ccccn3)n2)ccn1	ZINC000035425576	560080933	/nfs/dbraw/zinc/08/09/33/560080933.db2.gz	PJPSUQOHAGMHCX-HNNXBMFYSA-N	-1	1	400.464	2.235	40	0	biogenic,in-vitro	HDABMM
CC(=O)N1CCN(CC[C@H]2CN(C(=O)Cc3ccccc3)CC[C@H]2CC(=O)[O-])CC1	ZINC000020463233	560093042	/nfs/dbraw/zinc/09/30/42/560093042.db2.gz	UNBMZEUWLGZDHF-SFTDATJTSA-N	-1	1	415.534	1.723	40	0	biogenic,in-vitro	HDABMM
C[C@H]1CCCN(c2nc3c(c(=O)[n-]2)[C@H](C(=O)NCCc2ccccc2)CC(=O)N3)C1	ZINC000139081256	569354316	/nfs/dbraw/zinc/35/43/16/569354316.db2.gz	AIGOIZDTLRJGIH-GOEBONIOSA-N	-1	1	409.490	1.791	40	0		HDABMM
O=S(=O)([O-])c1ccc(NN=c2cc(C(F)(F)F)nc(NCCCO)[nH]2)cc1	ZINC000328957803	571308119	/nfs/dbraw/zinc/30/81/19/571308119.db2.gz	ALSMPMDKMOHAOI-UHFFFAOYSA-N	-1	1	407.374	1.975	40	0		HDABMM
C[C@H]1CCCN(c2nc3c(c(=O)[n-]2)[C@@H](C(=O)NCCc2ccccc2)CC(=O)N3)C1	ZINC000040388860	524107266	/nfs/dbraw/zinc/10/72/66/524107266.db2.gz	AIGOIZDTLRJGIH-HOCLYGCPSA-N	-1	1	409.490	1.791	40	0		HDABMM
O=c1[n-]c(-c2cccnc2)nc2c1CCN(Cc1ccnc(N3CCOCC3)n1)C2	ZINC000019340117	558871443	/nfs/dbraw/zinc/87/14/43/558871443.db2.gz	LTSJKAAXNMQXJO-UHFFFAOYSA-N	-1	1	405.462	1.429	40	0		HDABMM
CCn1nccc1C(=O)N1CCc2nc([C@@H]3CCCN3C(=O)C3CC3)[n-]c(=O)c2C1	ZINC000019524155	558905522	/nfs/dbraw/zinc/90/55/22/558905522.db2.gz	LDCXRNUCKTZSCY-INIZCTEOSA-N	-1	1	410.478	1.258	40	0		HDABMM
CNC(=O)c1cc(S(=O)(=O)[N-]c2ccc3c(c2)sc(=O)n3C)ccc1OC	ZINC000225045805	568610953	/nfs/dbraw/zinc/61/09/53/568610953.db2.gz	PVMMKNIVTPXEGB-UHFFFAOYSA-N	-1	1	407.473	1.769	40	0		HDABMM
CC(C)C(=O)Nc1nnc(S(=O)(=O)[N-]c2ccc(N3CCN(C)CC3)cc2)s1	ZINC000225774476	568673573	/nfs/dbraw/zinc/67/35/73/568673573.db2.gz	VJRRVBOLESVZLC-UHFFFAOYSA-N	-1	1	424.552	1.685	40	0		HDABMM
O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1	ZINC000017638124	569316999	/nfs/dbraw/zinc/31/69/99/569316999.db2.gz	UTFBHQCSIFDUPQ-OAHLLOKOSA-N	-1	1	412.464	1.543	40	0		HDABMM
CN1C(=O)/C(=C\c2cn(CC(=O)N3CCCCC3)c3ccccc23)C(=O)[N-]C1=S	ZINC000006949709	569335479	/nfs/dbraw/zinc/33/54/79/569335479.db2.gz	BQQXUKQDYJPBIO-WJDWOHSUSA-N	-1	1	410.499	1.910	40	0		HDABMM
O=c1[n-]c(-c2ccccn2)nc2c1CN(Cc1ccnc(N3CCOCC3)n1)CC2	ZINC000012122622	132354545	/nfs/dbraw/zinc/35/45/45/132354545.db2.gz	BAPZDHCDAWIYSQ-UHFFFAOYSA-N	-1	1	405.462	1.429	40	0		HDABMM
Cc1nc2ncnn2c(N2CCc3c(nc(N4C[C@@H](C)O[C@@H](C)C4)[n-]c3=O)C2)c1C	ZINC000012145237	132355158	/nfs/dbraw/zinc/35/51/58/132355158.db2.gz	VAXLWUFQYCNWKE-TXEJJXNPSA-N	-1	1	410.482	1.001	40	0		HDABMM
COC(=O)CN1C(=O)N/C(=C/c2cc(OC)c([O-])c(Cl)c2Br)C1=O	ZINC000408549655	557396635	/nfs/dbraw/zinc/39/66/35/557396635.db2.gz	WIJLBXPQXCKRHC-XVNBXDOJSA-N	-1	1	419.615	1.882	40	0		HDABMM
O=C([O-])CN1C(=O)N/C(=C/c2cc(Br)cc(Br)c2O)C1=O	ZINC000408593135	557507052	/nfs/dbraw/zinc/50/70/52/557507052.db2.gz	LPCKSMFDDZILNO-KRXBUXKQSA-N	-1	1	420.013	1.895	40	0		HDABMM
CC(C)NC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)[N-]c2ccc(C(N)=O)cc2)cc1	ZINC000408597293	557516647	/nfs/dbraw/zinc/51/66/47/557516647.db2.gz	YKVBGWPRWAAIMP-CYBMUJFWSA-N	-1	1	405.476	1.878	40	0		HDABMM
Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)[N-]c1ccc(F)cc1F	ZINC000021010710	558429212	/nfs/dbraw/zinc/42/92/12/558429212.db2.gz	ASNJPZDXBSMVSA-LBPRGKRZSA-N	-1	1	405.448	1.939	40	0		HDABMM
CCn1nccc1C(=O)N1CCc2nc([C@H]3CCCN3C(=O)C3CC3)[n-]c(=O)c2C1	ZINC000019524156	558905413	/nfs/dbraw/zinc/90/54/13/558905413.db2.gz	LDCXRNUCKTZSCY-MRXNPFEDSA-N	-1	1	410.478	1.258	40	0		HDABMM
COCC(=O)N1CCC[C@@H]1c1nc2c(c(=O)[n-]1)CN(C(=O)c1cccs1)CC2	ZINC000019592820	558943699	/nfs/dbraw/zinc/94/36/99/558943699.db2.gz	COWDZLQYDLFIGQ-CQSZACIVSA-N	-1	1	402.476	1.340	40	0		HDABMM