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)[C@@H]1C([O-])=NC(N2CCN(c3ccc(OC)cc3)CC2)=[NH+][C@H]1c1ccco1	ZINC000019818145	558288454	/nfs/dbraw/zinc/28/84/54/558288454.db2.gz	MVZVRFZXHYSXFJ-ROUUACIJSA-N	0	0	412.446	1.427	40	10		HDCBRN
CN(C)S(=O)(=O)N1CCC[C@@H](C(=O)NCc2ccc(N3CCCCC3)cc2)C1	ZINC000030856639	558741044	/nfs/dbraw/zinc/74/10/44/558741044.db2.gz	AEAHXCYVDGRWDJ-GOSISDBHSA-N	0	0	408.568	1.812	40	10		HDCBRN
Cc1ccnc([N-]S(=O)(=O)c2ccc(/N=N\c3c(N)nc(N)nc3N)cc2)n1	ZINC000104090384	559157862	/nfs/dbraw/zinc/15/78/62/559157862.db2.gz	QOAAXULFSSJTQK-VHXPQNKSSA-N	0	0	400.428	1.538	40	10		HDCBRN
O=C(CCN1C(=O)/C(=C\c2cccs2)SC1=S)N[C@H]1C=CS(=O)(=O)C1	ZINC000033527153	559203026	/nfs/dbraw/zinc/20/30/26/559203026.db2.gz	JENNURSIWWNZJG-MJWAUXSNSA-N	0	0	414.555	1.766	40	10		HDCBRN
C[C@H](C(=O)N[C@H]1C=CS(=O)(=O)C1)N1C(=O)/C(=C/c2ccccc2)SC1=S	ZINC000033538525	559207298	/nfs/dbraw/zinc/20/72/98/559207298.db2.gz	UQGDQBYMMKVNTA-BPWHYHOLSA-N	0	0	408.526	1.703	40	10		HDCBRN
CCOc1cc(C=C2C(=O)OC(C)(C)OC2=O)ccc1OCC(=O)N1CCOCC1	ZINC000409011691	560665622	/nfs/dbraw/zinc/66/56/22/560665622.db2.gz	HEHBMLRQOAWOAT-UHFFFAOYSA-N	0	0	419.430	1.542	40	10		HDCBRN
CCOc1cc(C=C2C(=O)N(CC)C(=S)N(CC)C2=O)ccc1OCC(N)=O	ZINC000409199323	560692214	/nfs/dbraw/zinc/69/22/14/560692214.db2.gz	BZFRXFCOFYUXJJ-UHFFFAOYSA-N	0	0	405.476	1.328	40	10		HDCBRN
COC(=O)CN1C(=O)C(=Cc2cc(Br)c(OC)cc2OC)NC1=S	ZINC000409202821	560693472	/nfs/dbraw/zinc/69/34/72/560693472.db2.gz	SQKUVDVPOBZMRY-YHYXMXQVSA-N	0	0	415.265	1.697	40	10		HDCBRN
C[C@@H](C(=O)N[C@@H]1C=CS(=O)(=O)C1)N1C(=O)/C(=C\c2cccs2)SC1=S	ZINC000062825014	560857647	/nfs/dbraw/zinc/85/76/47/560857647.db2.gz	CHJGTWWHJNTCPL-RUJTVUFUSA-N	0	0	414.555	1.765	40	10		HDCBRN
COc1ccc(C(=O)N2C[C@@H]3COCCN3C3(CN(Cc4ccccc4O)C3)C2)cc1	ZINC000604381773	568489298	/nfs/dbraw/zinc/48/92/98/568489298.db2.gz	NVBYYWBHJNQILA-HXUWFJFHSA-N	0	0	423.513	1.812	40	10	biogenic,in-vitro	HDCBRN
CS(=O)(=O)C1=NN2C(=NC(=O)/C(=C\c3ccc(Br)o3)C2=N)S1	ZINC000041077723	525098947	/nfs/dbraw/zinc/09/89/47/525098947.db2.gz	MCCJCJDIDPFTNW-JGDZXVCDSA-N	0	0	403.239	1.663	40	10		HDCBRN
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C(=O)[O-])[NH2+][C@H](c4ccccc4O)[C@H]3C2=O)cc1	ZINC000035876518	557646886	/nfs/dbraw/zinc/64/68/86/557646886.db2.gz	ZZRTYDXLUMXEMY-MLHJIOFPSA-N	0	0	424.409	1.472	40	10		HDCBRN
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@]1(O)C[C@H]3O[C@@]1(C)OC	ZINC000005437624	557653486	/nfs/dbraw/zinc/65/34/86/557653486.db2.gz	MUMBPBZURIYBJJ-WLERDACDSA-N	0	0	412.394	1.993	40	10		HDCBRN
O=C(CCCN1C(=O)/C(=C\c2ccco2)SC1=S)N[C@H]1CCS(=O)(=O)C1	ZINC000033545459	559209472	/nfs/dbraw/zinc/20/94/72/559209472.db2.gz	WZNJTIFEHRNSFA-GJSJWPQCSA-N	0	0	414.530	1.564	40	10		HDCBRN
COc1cccc([C@H]2[NH2+][C@@](Cc3ccccc3)(C(=O)[O-])[C@@H]3C(=O)N(C)C(=O)[C@H]32)c1O	ZINC000096299587	560559451	/nfs/dbraw/zinc/55/94/51/560559451.db2.gz	WSXGKZNFMSEMLJ-MPWIWIEXSA-N	0	0	410.426	1.342	40	10		HDCBRN
COC(=O)C1=C(C)N(C[C@@H]2CCCO2)C(=O)/C1=C\c1ccc(OCC(N)=O)cc1	ZINC000408786330	560641747	/nfs/dbraw/zinc/64/17/47/560641747.db2.gz	PNUGFMKZXBVYQJ-IUPCOXQMSA-N	0	0	400.431	1.402	40	10		HDCBRN
COc1cccc([C@@H]2[NH2+][C@@](CC(C)C)(C(=O)[O-])[C@@H]3C(=O)N(C(C)C)C(=O)[C@H]23)c1O	ZINC000004581123	560898438	/nfs/dbraw/zinc/89/84/38/560898438.db2.gz	RJZPGXCJJLRMQE-VCAMNPENSA-N	0	0	404.463	1.924	40	10		HDCBRN
COc1ccc(N(C)CCNS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1	ZINC000225091530	568613848	/nfs/dbraw/zinc/61/38/48/568613848.db2.gz	FIASWQNODBRRKD-UHFFFAOYSA-N	0	0	417.487	1.763	40	10		HDCBRN
CS(=O)(=O)N(CC(=O)NCc1ccc(N2CCOCC2)cc1)Cc1ccccc1	ZINC000225251291	568625864	/nfs/dbraw/zinc/62/58/64/568625864.db2.gz	MRPRTANLUBYSSY-UHFFFAOYSA-N	0	0	417.531	1.601	40	10		HDCBRN
Cc1ccc(S(=O)(=O)N(c2ccc(N)cc2)[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1C	ZINC000575421642	569026022	/nfs/dbraw/zinc/02/60/22/569026022.db2.gz	KLKZLMZLTHXJPD-MSOLQXFVSA-N	0	0	410.517	1.239	40	10		HDCBRN
Cc1ccc(S(=O)(=O)N(c2ccc(N)cc2)[C@H]2CS(=O)(=O)C[C@@H]2O)c(C)c1	ZINC000575425774	569026977	/nfs/dbraw/zinc/02/69/77/569026977.db2.gz	WGHJNNQRFNAQJJ-IRXDYDNUSA-N	0	0	410.517	1.239	40	10		HDCBRN
C[C@H]1CCCN(c2nc3c(c(=O)[nH]2)CCN(Cc2ccc(N(C)CCO)cc2)C3)C1	ZINC000012117817	132354340	/nfs/dbraw/zinc/35/43/40/132354340.db2.gz	VYNMRTLPRJZESW-KRWDZBQOSA-N	0	0	411.550	1.993	40	10		HDCBRN
CC(C)CS(=O)(=O)C1=NN2C(=NC(=O)/C(=C\c3ccc(O)c(O)c3)C2=N)S1	ZINC000041085297	519766467	/nfs/dbraw/zinc/76/64/67/519766467.db2.gz	IUVFRROIASFEGE-SPHOJFBGSA-N	0	0	408.461	1.745	40	10		HDCBRN
CN1C(=O)C(=CNNc2ccc(I)cc2)C(=O)N(C)C1=O	ZINC000408534866	557324226	/nfs/dbraw/zinc/32/42/26/557324226.db2.gz	RNUCQHOSNKSJJF-UHFFFAOYSA-N	0	0	400.176	1.142	40	10		HDCBRN
COC(=O)[C@H]1C([O-])=NC(N2CCN(c3ccc(OC)cc3)CC2)=[NH+][C@@H]1c1ccco1	ZINC000019818141	558288451	/nfs/dbraw/zinc/28/84/51/558288451.db2.gz	MVZVRFZXHYSXFJ-QZTJIDSGSA-N	0	0	412.446	1.427	40	10		HDCBRN
COc1ccc(N2CCN(C(=O)CN3CCC(Oc4cnccn4)CC3)CC2)cc1	ZINC000019658139	558950263	/nfs/dbraw/zinc/95/02/63/558950263.db2.gz	FZPJAJUXDJVYKY-UHFFFAOYSA-N	0	0	411.506	1.677	40	10		HDCBRN
CC(=O)NC[C@@H]1O[C@H](OCc2ccccc2)[C@H](NC(C)=O)[C@@H](N=[N+]=[N-])[C@@H]1N=[N+]=[N-]	ZINC000257347894	559014427	/nfs/dbraw/zinc/01/44/27/559014427.db2.gz	YLAWLPSTXRACLD-NNXHMXCWSA-N	0	0	402.415	1.927	40	10		HDCBRN
Cc1cc([N-]S(=O)(=O)c2ccc(NN=C3C(=O)N=C(N)N=C3N)cc2)nc(C)n1	ZINC000104090418	559157813	/nfs/dbraw/zinc/15/78/13/559157813.db2.gz	RQJSHGPZNYSFHQ-VHXPQNKSSA-N	0	0	415.439	1.970	40	10		HDCBRN
COc1cc(C=C2C(=O)OC(C)(C)OC2=O)ccc1OCC(=O)N1CCOCC1	ZINC000409012445	560665644	/nfs/dbraw/zinc/66/56/44/560665644.db2.gz	KCSLXGQYCHYQMK-UHFFFAOYSA-N	0	0	405.403	1.152	40	10		HDCBRN
COc1ccc(/C=C2/C(=N)N3N=C(CC(=O)N4CCOCC4)SC3=NC2=O)cc1	ZINC000103596463	560843572	/nfs/dbraw/zinc/84/35/72/560843572.db2.gz	CTFRSMCCTGNKFV-IUUVDYQKSA-N	0	0	413.459	1.563	40	10		HDCBRN
Cn1cnnc1Sc1ccc([N+](=O)[O-])cc1C=C1C(=O)N(C)C(=O)N(C)C1=O	ZINC000059488635	568707886	/nfs/dbraw/zinc/70/78/86/568707886.db2.gz	PIXXXLNIKHLRHW-UHFFFAOYSA-N	0	0	402.392	1.308	40	10		HDCBRN
Nc1ccc(C[NH2+][C@H]2CS(=O)(=O)C[C@H]2[N-]C(=O)C(Cl)(Cl)Cl)cc1	ZINC000575420454	569025955	/nfs/dbraw/zinc/02/59/55/569025955.db2.gz	ISDJTJZMFPAUTD-WDEREUQCSA-N	0	0	400.715	1.010	40	10		HDCBRN
COc1ccc(C(=O)CN(c2ccc(N)cc2)[C@H]2CS(=O)(=O)C[C@@H]2O)cc1OC	ZINC000575424997	569026786	/nfs/dbraw/zinc/02/67/86/569026786.db2.gz	WONRAIOUFRNEAU-WMZOPIPTSA-N	0	0	420.487	1.133	40	10		HDCBRN
CC(C)c1ccc(S(=O)(=O)N(c2ccc(N)cc2)[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1	ZINC000575425088	569026844	/nfs/dbraw/zinc/02/68/44/569026844.db2.gz	XFUOWWZUDFCQIA-MOPGFXCFSA-N	0	0	424.544	1.745	40	10		HDCBRN
Cc1ccc(C)c(S(=O)(=O)N(c2ccc(N)cc2)[C@H]2CS(=O)(=O)C[C@@H]2O)c1	ZINC000575426618	569027227	/nfs/dbraw/zinc/02/72/27/569027227.db2.gz	WXVSBSVTIJBZEB-IRXDYDNUSA-N	0	0	410.517	1.239	40	10		HDCBRN
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C(=O)[O-])[NH2+][C@H](c4ccccc4O)[C@H]3C2=O)cc1	ZINC000102778887	559152717	/nfs/dbraw/zinc/15/27/17/559152717.db2.gz	ZZRTYDXLUMXEMY-BSDSXHPESA-N	0	0	424.409	1.472	40	10		HDCBRN
COCCCNC(=O)CN1C(=O)S/C(=C\c2ccc(N3CCOCC3)cc2)C1=O	ZINC000409212415	560695666	/nfs/dbraw/zinc/69/56/66/560695666.db2.gz	MBYZLPHATQBHOI-LGMDPLHJSA-N	0	0	419.503	1.712	40	10		HDCBRN
COc1ccc(N2CCN(C(=O)[C@H](c3ccccc3)N(C)S(C)(=O)=O)CC2)cc1	ZINC000223220531	568541348	/nfs/dbraw/zinc/54/13/48/568541348.db2.gz	LOADRXSLSMANHB-FQEVSTJZSA-N	0	0	417.531	1.977	40	10		HDCBRN
COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc(Br)c1OC(C)=O	ZINC000002773058	568932003	/nfs/dbraw/zinc/93/20/03/568932003.db2.gz	HUPYJBTVCXIQGZ-UHFFFAOYSA-N	0	0	411.208	1.817	40	10		HDCBRN
COc1ccc(/C=C2\SC(=S)N(CC(=O)N[C@@H]3CSC[C@H]3O)C2=O)cc1	ZINC000054361047	569072319	/nfs/dbraw/zinc/07/23/19/569072319.db2.gz	JVMVQDJWPNFVLD-PETVBWCUSA-N	0	0	410.542	1.489	40	10		HDCBRN
COC(=O)C1=C(C)N(Cc2ccccc2)C(=O)/C1=C\C1=c2ccccc2=CC[C@H]1O	ZINC000100276677	557751753	/nfs/dbraw/zinc/75/17/53/557751753.db2.gz	ZIVQSFSFSOWIFR-ZPWPBLDLSA-N	0	0	401.462	1.798	40	10		HDCBRN
C[C@H](C(=O)NCc1ccc(N2CCOCC2)cc1)N(c1ccccc1)S(C)(=O)=O	ZINC000013646723	558557073	/nfs/dbraw/zinc/55/70/73/558557073.db2.gz	YXUCXRJUMDGLKK-QGZVFWFLSA-N	0	0	417.531	1.994	40	10		HDCBRN
C[C@@H](C(=O)NCc1ccc(N2CCOCC2)cc1)N(c1ccccc1)S(C)(=O)=O	ZINC000013646725	558557090	/nfs/dbraw/zinc/55/70/90/558557090.db2.gz	YXUCXRJUMDGLKK-KRWDZBQOSA-N	0	0	417.531	1.994	40	10		HDCBRN
O=C(C1CC1)N(CCN1CCOCC1)C1CCN(c2ccc3c(c2)OCO3)CC1	ZINC000019346163	558873314	/nfs/dbraw/zinc/87/33/14/558873314.db2.gz	YXMIRIYFSUEHIQ-UHFFFAOYSA-N	0	0	401.507	1.955	40	10		HDCBRN
CC(=O)NN1C(=O)C(=Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)SC1=S	ZINC000102740083	559152463	/nfs/dbraw/zinc/15/24/63/559152463.db2.gz	RKSPVLXEVXOZQN-NSIKDUERSA-N	0	0	403.441	1.964	40	10		HDCBRN
COC(=O)COc1c(Cl)cc(C=C2C(=O)NC(=S)N(C)C2=O)cc1Cl	ZINC000408908459	560652729	/nfs/dbraw/zinc/65/27/29/560652729.db2.gz	CPTDKSWZDXMQRF-FPYGCLRLSA-N	0	0	403.243	1.802	40	10		HDCBRN
COC(=O)COc1ccc(/C=C2\SC(=S)N(CC(=O)OC)C2=O)cc1OC	ZINC000409210591	560694867	/nfs/dbraw/zinc/69/48/67/560694867.db2.gz	JSCSVSBLYNHQME-QPEQYQDCSA-N	0	0	411.457	1.621	40	10		HDCBRN
CCN1C(=O)/C(=C/c2cn(CC(=O)NCCOC)c3ccccc23)C(=O)NC1=S	ZINC000006630139	560744583	/nfs/dbraw/zinc/74/45/83/560744583.db2.gz	OPEHOUVYKODUBB-XNTDXEJSSA-N	0	0	414.487	1.051	40	10		HDCBRN
CS(=O)(=O)N(CC(=O)NCc1ccc(N2CCOCC2)cc1)c1ccc(F)cc1	ZINC000010113352	560764244	/nfs/dbraw/zinc/76/42/44/560764244.db2.gz	CIRABLGSFYBLIV-UHFFFAOYSA-N	0	0	421.494	1.745	40	10		HDCBRN
Cc1ccc(S(=O)(=O)N(c2ccc(N)cc2)[C@@H]2CS(=O)(=O)C[C@H]2O)c(C)c1	ZINC000575425773	569027000	/nfs/dbraw/zinc/02/70/00/569027000.db2.gz	WGHJNNQRFNAQJJ-IAGOWNOFSA-N	0	0	410.517	1.239	40	10		HDCBRN
COc1ccccc1/C=C1\SC(=S)N(CC(=O)N[C@@H]2CSC[C@@H]2O)C1=O	ZINC000054360882	569072304	/nfs/dbraw/zinc/07/23/04/569072304.db2.gz	DLLHUXSEOKCFML-OYPJRYJSSA-N	0	0	410.542	1.489	40	10		HDCBRN
COc1ccc(N2CCN(C(=O)CCc3ccc(S(N)(=O)=O)cc3)CC2)cc1	ZINC000047340723	569352220	/nfs/dbraw/zinc/35/22/20/569352220.db2.gz	FBRKFAUSIOWETO-UHFFFAOYSA-N	0	0	403.504	1.624	40	10		HDCBRN
S=C(NN=c1nc(N2CCCC2)nc(N2CCOCC2)[nH]1)Nc1ccccc1	ZINC000408725647	557779684	/nfs/dbraw/zinc/77/96/84/557779684.db2.gz	NCGYDHNUPOHQLZ-UHFFFAOYSA-N	0	0	400.512	1.622	40	10		HDCBRN
COc1cc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)ccc1OCC(N)=O	ZINC000013547131	558538067	/nfs/dbraw/zinc/53/80/67/558538067.db2.gz	XWSQEAKJTHJQJT-IYVNWDGISA-N	0	0	408.501	1.940	40	10		HDCBRN
COc1cc(/C=C2/SC(=S)N(C)C2=O)ccc1OCC(=O)N1CCOCC1	ZINC000409208301	560691835	/nfs/dbraw/zinc/69/18/35/560691835.db2.gz	ALUVIBZBNPXZOS-XNTDXEJSSA-N	0	0	408.501	1.764	40	10		HDCBRN
COC(=O)[C@]1(CCSC)N[C@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(C)C(=O)[C@H]21	ZINC000020150485	560881662	/nfs/dbraw/zinc/88/16/62/560881662.db2.gz	LULWQHAMBIMVJO-ZFCANOHDSA-N	0	0	405.520	1.293	40	10		HDCBRN
Cc1cc(C)c(S(=O)(=O)N(c2ccc(N)cc2)[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1C	ZINC000575422057	569026049	/nfs/dbraw/zinc/02/60/49/569026049.db2.gz	LWNRUXDWSOKVEP-MSOLQXFVSA-N	0	0	424.544	1.547	40	10		HDCBRN
Nc1ccc(N([C@@H]2CS(=O)(=O)C[C@H]2O)S(=O)(=O)c2ccc(Cl)cc2)cc1	ZINC000575422819	569026261	/nfs/dbraw/zinc/02/62/61/569026261.db2.gz	CJMVRJSQBWAXFL-HZPDHXFCSA-N	0	0	416.908	1.275	40	10		HDCBRN
COc1cccc(/C=C2\SC(=S)N(CC(=O)N[C@H]3C=CS(=O)(=O)C3)C2=O)c1	ZINC000033558568	559209934	/nfs/dbraw/zinc/20/99/34/559209934.db2.gz	XALJGRMCLDZFSQ-QENILXLESA-N	0	0	424.525	1.323	40	10		HDCBRN
O=C1NC(=S)NC(=O)C1=Cc1cc(Br)c(Sc2ncccn2)o1	ZINC000409092574	560674449	/nfs/dbraw/zinc/67/44/49/560674449.db2.gz	XBWAVDGENUOJLM-UHFFFAOYSA-N	0	0	411.262	1.898	40	10		HDCBRN
COCCNC(=O)Cn1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c2ccccc21	ZINC000006287794	560740977	/nfs/dbraw/zinc/74/09/77/560740977.db2.gz	YTTFVZMETNQPNF-UHFFFAOYSA-N	0	0	414.487	1.003	40	10		HDCBRN
COC(=O)CN1C(=O)S/C(=C\c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C1=O	ZINC000106744639	560745974	/nfs/dbraw/zinc/74/59/74/560745974.db2.gz	QZSICQXZMCBPDW-ZROIWOOFSA-N	0	0	407.404	1.641	40	10		HDCBRN
CN(c1ccccc1C(=O)NCc1ccc(N2CCOCC2)cc1)S(C)(=O)=O	ZINC000010113386	560764309	/nfs/dbraw/zinc/76/43/09/560764309.db2.gz	QRKBRFPNLBJWBY-UHFFFAOYSA-N	0	0	403.504	1.849	40	10		HDCBRN
COC(=O)[C@]1(CCSC)N[C@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(C)C(=O)[C@@H]21	ZINC000012496047	560781011	/nfs/dbraw/zinc/78/10/11/560781011.db2.gz	LULWQHAMBIMVJO-QCBUCWTNSA-N	0	0	405.520	1.293	40	10		HDCBRN
CN1C(=O)/C(=c2/s/c(=C3/Sc4ccccc4N3C)c(=O)n2C)SC1=S	ZINC000003118561	568856598	/nfs/dbraw/zinc/85/65/98/568856598.db2.gz	CQBULWOPDQTAON-HYQBVQLESA-N	0	0	407.567	1.353	40	10		HDCBRN
COc1ccc(NC(=O)COc2ccc(C=C3C(=O)NC(=S)NC3=O)cc2)cc1	ZINC000199281457	569361324	/nfs/dbraw/zinc/36/13/24/569361324.db2.gz	CWQHIGFGAZOTAL-UHFFFAOYSA-N	0	0	411.439	1.627	40	10		HDCBRN
CN1C(=O)C(=Cc2ccc(Sc3nnnn3-c3ccccc3)o2)C(=O)N(C)C1=O	ZINC000006878787	560634527	/nfs/dbraw/zinc/63/45/27/560634527.db2.gz	ZUYUTZJHPVBZIU-UHFFFAOYSA-N	0	0	410.415	1.840	40	10		HDCBRN
COCCNC(=O)CN1C(=O)S/C(=C\c2ccc(N3CCOCC3)cc2)C1=O	ZINC000409201203	560692930	/nfs/dbraw/zinc/69/29/30/560692930.db2.gz	KOJCWPDMRQGKOW-VBKFSLOCSA-N	0	0	405.476	1.322	40	10		HDCBRN
Cc1ccc(NC(=O)COC(=O)c2ccc(C=C3C(=O)NC(=S)NC3=O)cc2)cc1	ZINC000409209403	560693335	/nfs/dbraw/zinc/69/33/35/560693335.db2.gz	FGDVTIZHEJLAIL-UHFFFAOYSA-N	0	0	423.450	1.705	40	10		HDCBRN
CCC(=O)Nc1nnc(S(=O)(=O)[N-]Cc2ccc(N3CC[NH+](C)CC3)cc2)s1	ZINC000225271960	568627158	/nfs/dbraw/zinc/62/71/58/568627158.db2.gz	HDGBXPWAIZRZEI-UHFFFAOYSA-N	0	0	424.552	1.117	40	10		HDCBRN
CCOC(=O)COc1cc(Cl)c(C=C2C(=O)NC(=S)NC2=O)cc1OCC	ZINC000002799772	568932373	/nfs/dbraw/zinc/93/23/73/568932373.db2.gz	SJGICSXKIDVHPX-UHFFFAOYSA-N	0	0	412.851	1.595	40	10		HDCBRN
COc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)cc(OC)c1OC	ZINC000041077899	521943859	/nfs/dbraw/zinc/94/38/59/521943859.db2.gz	QOWCOIAFKVFOAK-FPLKVGGASA-N	0	0	424.460	1.334	40	10		HDCBRN
CS(=O)(=O)c1ccc(S(=O)(=O)NCc2ccc(N3CCOCC3)cc2)cc1	ZINC000053697261	558864901	/nfs/dbraw/zinc/86/49/01/558864901.db2.gz	UJPDGLPFHNLCCO-UHFFFAOYSA-N	0	0	410.517	1.405	40	10		HDCBRN
CC(=O)NC[C@@H]1O[C@H](OCc2ccccc2)[C@H](NC(C)=O)[C@H](N=[N+]=[N-])[C@H]1N=[N+]=[N-]	ZINC000257347895	559014403	/nfs/dbraw/zinc/01/44/03/559014403.db2.gz	YLAWLPSTXRACLD-SIRPWMCASA-N	0	0	402.415	1.927	40	10		HDCBRN
Cc1cc(=O)[nH]c(Sc2ccc(C=C3C(=O)NC(=S)NC3=O)cc2[N+](=O)[O-])n1	ZINC000409097770	560676033	/nfs/dbraw/zinc/67/60/33/560676033.db2.gz	OATIRKNUSPPNQK-UHFFFAOYSA-N	0	0	417.428	1.464	40	10		HDCBRN
COC(=O)CN1C(=O)C(=Cc2cc(Br)c(O)c(OC)c2)NC1=S	ZINC000409208162	560691726	/nfs/dbraw/zinc/69/17/26/560691726.db2.gz	BNIUOZOMIFNUEQ-WTKPLQERSA-N	0	0	401.238	1.394	40	10		HDCBRN
COc1cccc([C@@H]2[NH2+][C@@](Cc3ccccc3)(C(=O)[O-])[C@@H]3C(=O)N(C)C(=O)[C@@H]23)c1O	ZINC000004687098	568419175	/nfs/dbraw/zinc/41/91/75/568419175.db2.gz	WSXGKZNFMSEMLJ-TXXWUTRGSA-N	0	0	410.426	1.342	40	10		HDCBRN
Nc1ccc(C[NH2+][C@H]2CS(=O)(=O)C[C@@H]2[N-]C(=O)C(Cl)(Cl)Cl)cc1	ZINC000575420453	569025963	/nfs/dbraw/zinc/02/59/63/569025963.db2.gz	ISDJTJZMFPAUTD-QWRGUYRKSA-N	0	0	400.715	1.010	40	10		HDCBRN
Nc1ccc(N([C@@H]2CS(=O)(=O)C[C@@H]2O)S(=O)(=O)c2ccc(Cl)cc2)cc1	ZINC000575422798	569026225	/nfs/dbraw/zinc/02/62/25/569026225.db2.gz	CJMVRJSQBWAXFL-CVEARBPZSA-N	0	0	416.908	1.275	40	10		HDCBRN
C[C@@H](C(=O)N[C@@H]1C=CS(=O)(=O)C1)N1C(=O)/C(=C/c2ccccc2)SC1=S	ZINC000054360678	569072207	/nfs/dbraw/zinc/07/22/07/569072207.db2.gz	UQGDQBYMMKVNTA-JXJJBPLZSA-N	0	0	408.526	1.703	40	10		HDCBRN
COc1ccc(NC(=O)COc2cccc(C=C3C(=O)NC(=S)NC3=O)c2)cc1	ZINC000107650028	569352787	/nfs/dbraw/zinc/35/27/87/569352787.db2.gz	VXKULLZADNBXQN-UHFFFAOYSA-N	0	0	411.439	1.627	40	10		HDCBRN
CCS(=O)(=O)C1=NN2C(=NC(=O)/C(=C\c3ccc(OC)c(OC)c3)C2=N)S1	ZINC000041083954	521631030	/nfs/dbraw/zinc/63/10/30/521631030.db2.gz	PVRJGFHCWOKZOF-XQVAPKGHSA-N	0	0	408.461	1.715	40	10		HDCBRN
COC(=O)CN1C(=O)N/C(=C/c2cc(C)n(-c3ccccc3C(=O)OC)c2C)C1=O	ZINC000408549751	557396597	/nfs/dbraw/zinc/39/65/97/557396597.db2.gz	YFADAPOBWVSIEN-MHWRWJLKSA-N	0	0	411.414	1.946	40	10		HDCBRN
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](c4ccccc4O)[NH2+][C@H](C(=O)[O-])[C@@H]3C2=O)cc1	ZINC000013555266	558843223	/nfs/dbraw/zinc/84/32/23/558843223.db2.gz	ZZRTYDXLUMXEMY-BDXSIMOUSA-N	0	0	424.409	1.472	40	10		HDCBRN
[N-]=[N+]=NCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21	ZINC000096034844	559089869	/nfs/dbraw/zinc/08/98/69/559089869.db2.gz	OVEZMVONEJMGLZ-YDHLFZDLSA-N	0	0	400.505	1.172	40	10		HDCBRN
C[C@@H](C(=O)N[C@H]1CCS(=O)(=O)C1)N1C(=O)/C(=C\c2cccs2)SC1=S	ZINC000062825010	560857649	/nfs/dbraw/zinc/85/76/49/560857649.db2.gz	WKVXPEGTFLUIMD-HCPXXLAASA-N	0	0	416.571	1.641	40	10		HDCBRN
COc1ccc(N2CCN(Cc3nnnn3Cc3ccc4c(c3)OCO4)CC2)cc1	ZINC000019556598	560874083	/nfs/dbraw/zinc/87/40/83/560874083.db2.gz	QXPYNKKEXAFBSF-UHFFFAOYSA-N	0	0	408.462	1.781	40	10		HDCBRN
Cc1ccc(N(C[C@@H](O)[C@@H](O)[C@H](O)C(O)O)/N=N/c2ccc([N+](=O)[O-])cc2)cc1C	ZINC000004142298	560893093	/nfs/dbraw/zinc/89/30/93/560893093.db2.gz	OGHJAZSPZUUJID-LKPPKRJZSA-N	0	0	420.422	1.110	40	10		HDCBRN
CC(=O)NC[C@H]1O[C@@H](OCc2ccccc2)[C@@H](NC(C)=O)[C@@H](N=[N+]=[N-])[C@@H]1N=[N+]=[N-]	ZINC000025666758	568531982	/nfs/dbraw/zinc/53/19/82/568531982.db2.gz	YLAWLPSTXRACLD-UHDSXZAQSA-N	0	0	402.415	1.927	40	10		HDCBRN
CCN1C(=O)/C(=c2/s/c(=C3/Sc4ccccc4N3C)c(=O)n2C)SC1=S	ZINC000003020697	568840188	/nfs/dbraw/zinc/84/01/88/568840188.db2.gz	FXPDYKLAJRHUAW-NFLUSIDLSA-N	0	0	421.594	1.743	40	10		HDCBRN
COc1ccccc1/C=C1\SC(=S)N(CC(=O)N[C@H]2CSC[C@H]2O)C1=O	ZINC000054360885	569072285	/nfs/dbraw/zinc/07/22/85/569072285.db2.gz	DLLHUXSEOKCFML-SEGKOBENSA-N	0	0	410.542	1.489	40	10		HDCBRN
COc1ccc(/C=C2\SC(=S)N(CC(=O)N3CCN(C)CC3)C2=O)c(OC)c1	ZINC000054361055	569072322	/nfs/dbraw/zinc/07/23/22/569072322.db2.gz	USJJDBAYYYRWLC-YBEGLDIGSA-N	0	0	421.544	1.679	40	10		HDCBRN
COC(=O)c1ccc(/C=C2\SC(=S)N(CC(=O)N3CCN(C)CC3)C2=O)cc1	ZINC000054361040	569072348	/nfs/dbraw/zinc/07/23/48/569072348.db2.gz	ALJVJNKDDJOREH-PTNGSMBKSA-N	0	0	419.528	1.448	40	10		HDCBRN
O=C(CCCN1C(=O)/C(=C\c2ccco2)SC1=S)N[C@@H]1C=CS(=O)(=O)C1	ZINC000008514280	571067829	/nfs/dbraw/zinc/06/78/29/571067829.db2.gz	JVHLORLJLFCMDR-VSXLWIIGSA-N	0	0	412.514	1.688	40	10		HDCBRN
CCOc1cc(/C=C2/C(=N)N3N=C(S(=O)(=O)CC)SC3=NC2=O)ccc1O	ZINC000041083974	520619510	/nfs/dbraw/zinc/61/95/10/520619510.db2.gz	VKWUUXGXNAKUIZ-XQVAPKGHSA-N	0	0	408.461	1.802	40	10		HDCBRN
COc1ccc(N2CCN(C(=O)c3sc(N(C)S(C)(=O)=O)nc3C)CC2)cc1	ZINC000225883478	524421846	/nfs/dbraw/zinc/42/18/46/524421846.db2.gz	QHPFIRPHCHUIOM-UHFFFAOYSA-N	0	0	424.548	1.818	40	10		HDCBRN
COc1ccc(N2CCN(C(=O)[C@@H](C)NS(=O)(=O)c3ccc(F)cc3)CC2)cc1	ZINC000408597741	557507945	/nfs/dbraw/zinc/50/79/45/557507945.db2.gz	XTNQMCKFSOGEFG-OAHLLOKOSA-N	0	0	421.494	1.850	40	10		HDCBRN
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@]1(O)C[C@H]3O[C@]1(C)OC	ZINC000005437625	557653499	/nfs/dbraw/zinc/65/34/99/557653499.db2.gz	MUMBPBZURIYBJJ-DPZGYPSCSA-N	0	0	412.394	1.993	40	10		HDCBRN
COc1ccc(N2CCN(C(=O)CNS(=O)(=O)c3ccc(F)cc3)CC2)cc1	ZINC000008028620	557770397	/nfs/dbraw/zinc/77/03/97/557770397.db2.gz	VXXYCHDLNBPDHA-UHFFFAOYSA-N	0	0	407.467	1.461	40	10		HDCBRN
O=C(CCN1C(=O)/C(=C\c2cccs2)SC1=S)N[C@@H]1C=CS(=O)(=O)C1	ZINC000033527154	559203038	/nfs/dbraw/zinc/20/30/38/559203038.db2.gz	JENNURSIWWNZJG-ZDIKFAODSA-N	0	0	414.555	1.766	40	10		HDCBRN
CCN(C(=O)CN1C(=O)/C(=C\c2ccccc2)SC1=S)[C@H]1CCS(=O)(=O)C1	ZINC000033542615	559208850	/nfs/dbraw/zinc/20/88/50/559208850.db2.gz	URJVUCLVSZVYMN-GWQWUEFDSA-N	0	0	424.569	1.923	40	10		HDCBRN
CCOC(=O)C1=C(C)N(CCOC)C(=O)/C1=C\c1ccc(OCC(=O)OC)cc1	ZINC000408781742	560641447	/nfs/dbraw/zinc/64/14/47/560641447.db2.gz	FODXQYYVHNWUSG-ATVHPVEESA-N	0	0	403.431	1.948	40	10		HDCBRN
COC(=O)CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=C(C)NCCc1c[nH]cn1	ZINC000017089113	560864031	/nfs/dbraw/zinc/86/40/31/560864031.db2.gz	DLYNMKSDESRLAN-PDGQHHTCSA-N	0	0	412.406	1.690	40	10		HDCBRN
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1N1C(=O)CCC1=O	ZINC000224403420	568580385	/nfs/dbraw/zinc/58/03/85/568580385.db2.gz	OMWOHLCSTTZVQM-UHFFFAOYSA-N	0	0	404.400	1.878	40	10		HDCBRN
CCN(CC)c1ccc(CNC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1	ZINC000224654090	568590770	/nfs/dbraw/zinc/59/07/70/568590770.db2.gz	DPZSILVDMLPWOB-UHFFFAOYSA-N	0	0	401.488	1.994	40	10		HDCBRN
CCC(=O)Nc1nnc(S(=O)(=O)N2CCN(c3ccc(OC)cc3)CC2)s1	ZINC000224886328	568602373	/nfs/dbraw/zinc/60/23/73/568602373.db2.gz	IBKAOCRAAOPANF-UHFFFAOYSA-N	0	0	411.509	1.406	40	10		HDCBRN
COc1ccc(N2CCN(C(=O)Cc3ccc(N(C)S(C)(=O)=O)cc3)CC2)cc1	ZINC000225978082	568689871	/nfs/dbraw/zinc/68/98/71/568689871.db2.gz	YGGFUCRLQXONRA-UHFFFAOYSA-N	0	0	417.531	1.982	40	10		HDCBRN
C[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)CCN(Cc2ccc(N(C)CCO)cc2)C3)C1	ZINC000012117816	132354391	/nfs/dbraw/zinc/35/43/91/132354391.db2.gz	VYNMRTLPRJZESW-QGZVFWFLSA-N	0	0	411.550	1.993	40	10		HDCBRN
COC(=O)[C@@H]1C([O-])=NC(N2CCN(c3ccc(OC)cc3)CC2)=[NH+][C@@H]1c1ccco1	ZINC000019818142	558288435	/nfs/dbraw/zinc/28/84/35/558288435.db2.gz	MVZVRFZXHYSXFJ-ZWKOTPCHSA-N	0	0	412.446	1.427	40	10		HDCBRN
CN(C)S(=O)(=O)N1CCC[C@H](C(=O)NCc2ccc(N3CCCCC3)cc2)C1	ZINC000030856646	558741087	/nfs/dbraw/zinc/74/10/87/558741087.db2.gz	AEAHXCYVDGRWDJ-SFHVURJKSA-N	0	0	408.568	1.812	40	10		HDCBRN
CC(=O)NC[C@@H]1O[C@H](OCc2ccccc2)[C@H](NC(C)=O)[C@H](N=[N+]=[N-])[C@@H]1N=[N+]=[N-]	ZINC000257347896	559014410	/nfs/dbraw/zinc/01/44/10/559014410.db2.gz	YLAWLPSTXRACLD-UTSKFRMZSA-N	0	0	402.415	1.927	40	10		HDCBRN
O=C(CN1C(=O)/C(=C\c2cccs2)SC1=S)N[C@@H]1C=CS(=O)(=O)C1	ZINC000033543247	559209392	/nfs/dbraw/zinc/20/93/92/559209392.db2.gz	XGWZHQUZUVGVAS-VKRGWIQLSA-N	0	0	400.528	1.376	40	10		HDCBRN
C[C@@H](C(=O)N[C@@H]1CCS(=O)(=O)C1)N1C(=O)/C(=C\c2cccs2)SC1=S	ZINC000033583652	559216066	/nfs/dbraw/zinc/21/60/66/559216066.db2.gz	WKVXPEGTFLUIMD-RUJTVUFUSA-N	0	0	416.571	1.641	40	10		HDCBRN
O=C(Cc1ccccc1)N1C[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccccc3O)C2)C1	ZINC000514288844	560033820	/nfs/dbraw/zinc/03/38/20/560033820.db2.gz	FYMMGWQVXHTDAV-LEWJYISDSA-N	0	0	407.514	1.467	40	10	biogenic,in-vitro	HDCBRN
COc1cccc([C@@H]2[NH2+][C@@](Cc3ccccc3)(C(=O)[O-])[C@@H]3C(=O)N(C)C(=O)[C@H]23)c1O	ZINC000096299586	560559320	/nfs/dbraw/zinc/55/93/20/560559320.db2.gz	WSXGKZNFMSEMLJ-ACTFIFLWSA-N	0	0	410.426	1.342	40	10		HDCBRN
COC(=O)C1=C(C)NC(=O)/C1=C\c1ccc(CNC(=O)C(=O)Nc2ccccc2)o1	ZINC000409185133	560688923	/nfs/dbraw/zinc/68/89/23/560688923.db2.gz	JPTMQIFLECIFOA-YBEGLDIGSA-N	0	0	409.398	1.495	40	10		HDCBRN
CC1(C)OC(=O)C(=Cc2cc([N+](=O)[O-])ccc2N2CCC(C(N)=O)CC2)C(=O)O1	ZINC000059488597	568707723	/nfs/dbraw/zinc/70/77/23/568707723.db2.gz	SWEWKPMBMINDIO-UHFFFAOYSA-N	0	0	403.391	1.516	40	10		HDCBRN
Cc1c(C)c(N2C(=O)[N-]C(=O)C(=CN3CC[NH+](C)CC3)C2=O)ccc1Br	ZINC000408533054	557316135	/nfs/dbraw/zinc/31/61/35/557316135.db2.gz	NZJUOLGRQGXFAX-JLHYYAGUSA-N	0	0	421.295	1.780	40	10		HDCBRN
O=C1c2ccccc2C(=O)c2c(NCCOCCO)ccc(NCCOCCO)c21	ZINC000005387081	557650176	/nfs/dbraw/zinc/65/01/76/557650176.db2.gz	DIDIQVVJJPBEGG-UHFFFAOYSA-N	0	0	414.458	1.304	40	10		HDCBRN
Cc1ccc(S(=O)(=O)Oc2cccc(C=C3C(=O)NC(=S)NC3=O)c2)cc1	ZINC000408752207	557816121	/nfs/dbraw/zinc/81/61/21/557816121.db2.gz	CDNKIRYVMKYWGA-UHFFFAOYSA-N	0	0	402.453	1.677	40	10		HDCBRN
CN(CC(=O)NCc1ccc(N2CCOCC2)cc1)S(=O)(=O)c1ccccc1	ZINC000054284260	558867186	/nfs/dbraw/zinc/86/71/86/558867186.db2.gz	CVXPQNKHKONJJP-UHFFFAOYSA-N	0	0	403.504	1.460	40	10		HDCBRN
COC(=O)C1=C(C)N(C)C(=O)/C1=C\c1ccc(OCC(=O)NC[C@@H]2CCCO2)cc1	ZINC000408883810	560649716	/nfs/dbraw/zinc/64/97/16/560649716.db2.gz	QXVYPQYHVSPDSF-PBXDPIQXSA-N	0	0	414.458	1.663	40	10		HDCBRN
Cc1nnc(Sc2ccc(C=C3C(=O)NC(=S)NC3=O)cc2[N+](=O)[O-])s1	ZINC000408989515	560662072	/nfs/dbraw/zinc/66/20/72/560662072.db2.gz	HYXVMMJXPUEADS-UHFFFAOYSA-N	0	0	407.458	1.820	40	10		HDCBRN
COC(=O)c1ccc(Cn2cc(C=C3C(=O)NC(=S)NC3=O)c3ccccc32)o1	ZINC000409394141	560719627	/nfs/dbraw/zinc/71/96/27/560719627.db2.gz	WGOVGQODFLIJAZ-UHFFFAOYSA-N	0	0	409.423	1.984	40	10		HDCBRN
Cc1ccc(S(=O)(=O)N(c2ccc(N)cc2)[C@@H]2CS(=O)(=O)C[C@@H]2O)c(C)c1	ZINC000575425775	569026992	/nfs/dbraw/zinc/02/69/92/569026992.db2.gz	WGHJNNQRFNAQJJ-SJORKVTESA-N	0	0	410.517	1.239	40	10		HDCBRN
COC(=O)CN1C(=O)N/C(=C/c2cc(C)n(-c3ccc(C(=O)OC)cc3)c2C)C1=O	ZINC000107807029	569353008	/nfs/dbraw/zinc/35/30/08/569353008.db2.gz	XAZCMLXDSYSFHL-LICLKQGHSA-N	0	0	411.414	1.946	40	10		HDCBRN
COc1cc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)ccc1OCC(N)=O	ZINC000013547133	558538032	/nfs/dbraw/zinc/53/80/32/558538032.db2.gz	XWSQEAKJTHJQJT-PWDRSIHYSA-N	0	0	408.501	1.940	40	10		HDCBRN
CC(=O)NC[C@@H]1O[C@H](OCc2ccccc2)[C@H](NC(C)=O)[C@@H](N=[N+]=[N-])[C@H]1N=[N+]=[N-]	ZINC000257347897	559014376	/nfs/dbraw/zinc/01/43/76/559014376.db2.gz	YLAWLPSTXRACLD-VIQHNZTISA-N	0	0	402.415	1.927	40	10		HDCBRN
O=C(CN1C(=O)C(=Cc2ccc3c(c2)OCO3)SC1=S)NCCc1c[nH]cn1	ZINC000033545315	559209477	/nfs/dbraw/zinc/20/94/77/559209477.db2.gz	SSYHXMSALMAYRM-UUASQNMZSA-N	0	0	416.484	1.699	40	10		HDCBRN
COC(=O)C1=C(C)NC(=O)/C1=C\c1ccc(CNS(=O)(=O)c2ccccc2)o1	ZINC000408866278	560648453	/nfs/dbraw/zinc/64/84/53/560648453.db2.gz	DQOFWNZJVZWCKY-MHWRWJLKSA-N	0	0	402.428	1.718	40	10		HDCBRN
CCCCn1c(=O)/c(=C2/Sc3ccccc3N2C)s/c1=C1/C(=O)NN=C1C	ZINC000033786535	568697990	/nfs/dbraw/zinc/69/79/90/568697990.db2.gz	OCWDQQPQQJBAQK-CBSGOVTASA-N	0	0	400.529	1.674	40	10		HDCBRN
COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCC(=O)Nc1ccccc1	ZINC000002750807	568931759	/nfs/dbraw/zinc/93/17/59/568931759.db2.gz	MSYXGAKOUNNMFK-UHFFFAOYSA-N	0	0	411.439	1.627	40	10		HDCBRN
Nc1ccc(N([C@H]2CS(=O)(=O)C[C@@H]2O)S(=O)(=O)c2ccc(Cl)cc2)cc1	ZINC000575422818	569026227	/nfs/dbraw/zinc/02/62/27/569026227.db2.gz	CJMVRJSQBWAXFL-HOTGVXAUSA-N	0	0	416.908	1.275	40	10		HDCBRN
COc1ccc(N2CCN(C(=O)CNS(=O)(=O)c3ccc(OC)cc3)CC2)cc1	ZINC000006953178	569335653	/nfs/dbraw/zinc/33/56/53/569335653.db2.gz	BYKWPBFCXFUDKY-UHFFFAOYSA-N	0	0	419.503	1.331	40	10		HDCBRN
CCN(CC)c1cc2c(cc1NC=C1C(=O)N(C)C(=O)N(C)C1=O)n(C)c(=O)n2C	ZINC000408526554	557288029	/nfs/dbraw/zinc/28/80/29/557288029.db2.gz	CLGJRSFKJHYTGK-UHFFFAOYSA-N	0	0	414.466	1.069	40	10		HDCBRN
COC(=O)[C@]1(CCSC)N[C@@H](c2ccc(N(C)C)cc2)[C@@H]2C(=O)N(C)C(=O)[C@H]21	ZINC000004856717	557607171	/nfs/dbraw/zinc/60/71/71/557607171.db2.gz	LULWQHAMBIMVJO-NARAOEGZSA-N	0	0	405.520	1.293	40	10		HDCBRN
COc1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1I	ZINC000004713915	560610944	/nfs/dbraw/zinc/61/09/44/560610944.db2.gz	PIMVFONDJXQWQF-UHFFFAOYSA-N	0	0	400.172	1.734	40	10		HDCBRN
COC(=O)C1=C(C)N(C)C(=O)/C1=C\c1ccc(CNC(=O)C(=O)Nc2ccccc2)o1	ZINC000409010744	560665402	/nfs/dbraw/zinc/66/54/02/560665402.db2.gz	DKYHOPDUSPHCKO-GZTJUZNOSA-N	0	0	423.425	1.837	40	10		HDCBRN
COC(=O)CN1C(=O)C(=Cc2cc(Br)c(OC)c(OC)c2)NC1=S	ZINC000409211907	560695427	/nfs/dbraw/zinc/69/54/27/560695427.db2.gz	KRMBLSKOXZDMDJ-YHYXMXQVSA-N	0	0	415.265	1.697	40	10		HDCBRN
COc1ccc(N2CCN(CC(=O)Nc3ccc(C)c(F)c3)[C@H](C(N)=O)C2)cc1	ZINC000257282412	568799072	/nfs/dbraw/zinc/79/90/72/568799072.db2.gz	OTQWJFXLLPBOBK-IBGZPJMESA-N	0	0	400.454	1.757	40	10		HDCBRN
CC(=O)NC[C@H]1O[C@@H](OCc2ccccc2)[C@@H](NC(C)=O)[C@@H](N=[N+]=[N-])[C@H]1N=[N+]=[N-]	ZINC000034722096	557017026	/nfs/dbraw/zinc/01/70/26/557017026.db2.gz	YLAWLPSTXRACLD-JSRQGNBESA-N	0	0	402.415	1.927	40	10		HDCBRN
Cc1cc([N-]S(=O)(=O)c2ccc(/N=N/c3c(N)nc(N)nc3N)cc2)nc(C)n1	ZINC000018097556	558831113	/nfs/dbraw/zinc/83/11/13/558831113.db2.gz	VBQNBAUWGLSJKJ-OCOZRVBESA-N	0	0	414.455	1.846	40	10		HDCBRN
COc1ccc(N2CCN(C(=O)CNS(=O)(=O)c3ccc(Cl)cc3)CC2)cc1	ZINC000409140151	560683301	/nfs/dbraw/zinc/68/33/01/560683301.db2.gz	FBRCMVGYZWKODQ-UHFFFAOYSA-N	0	0	423.922	1.976	40	10		HDCBRN
CC(=O)N[C@H]1[C@@H](N=[N+]=[N-])[C@@H](CN=[N+]=[N-])O[C@@H](OCc2ccccc2)[C@@H]1NC(C)=O	ZINC000004565699	560735822	/nfs/dbraw/zinc/73/58/22/560735822.db2.gz	JKBCJXZGNRPMFO-DRRXZNNHSA-N	0	0	402.415	1.927	40	10		HDCBRN
COc1ccc(N2CCN(C(=O)[C@H](C)NS(=O)(=O)c3ccccc3)CC2)cc1	ZINC000006043766	560739395	/nfs/dbraw/zinc/73/93/95/560739395.db2.gz	WCLURMIWBTWINM-INIZCTEOSA-N	0	0	403.504	1.711	40	10		HDCBRN
C[C@H](C(=O)N[C@H]1CCS(=O)(=O)C1)N1C(=O)/C(=C\c2cccs2)SC1=S	ZINC000062825011	560857595	/nfs/dbraw/zinc/85/75/95/560857595.db2.gz	WKVXPEGTFLUIMD-KUMVTMCRSA-N	0	0	416.571	1.641	40	10		HDCBRN
COC(=O)CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=C(C)NC[C@@H]1CCCO1	ZINC000017082345	560862126	/nfs/dbraw/zinc/86/21/26/560862126.db2.gz	JMRIRNQQECOEFY-BRYHAGSVSA-N	0	0	402.407	1.903	40	10		HDCBRN
Cc1cc(=O)n2[n-]cc(C(=O)N3C[C@@H](c4ccccc4)[C@H]4[C@H]3C[NH2+]CC[C@H]4O)c2n1	ZINC000257224066	568783259	/nfs/dbraw/zinc/78/32/59/568783259.db2.gz	FAEKGBNIQFMZSU-XFKSJGNHSA-N	0	0	407.474	1.322	40	10		HDCBRN
Cc1cc(C)c(S(=O)(=O)N(c2ccc(N)cc2)[C@H]2CS(=O)(=O)C[C@H]2O)cc1C	ZINC000575422068	569026050	/nfs/dbraw/zinc/02/60/50/569026050.db2.gz	LWNRUXDWSOKVEP-ZWKOTPCHSA-N	0	0	424.544	1.547	40	10		HDCBRN
COC(=O)[C@]1(CCSC)N[C@H](c2ccc(N(C)C)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21	ZINC000231643658	569288692	/nfs/dbraw/zinc/28/86/92/569288692.db2.gz	LULWQHAMBIMVJO-AXHMDWHKSA-N	0	0	405.520	1.293	40	10		HDCBRN
COc1ccc(N2CCN(C(=O)c3ccc(OC)c(S(N)(=O)=O)c3)CC2)cc1	ZINC000007499687	132324885	/nfs/dbraw/zinc/32/48/85/132324885.db2.gz	HWQLDTMGELLUQH-UHFFFAOYSA-N	0	0	405.476	1.314	40	10		HDCBRN
COC(=O)[C@]1(CCSC)N[C@@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(C)C(=O)[C@H]21	ZINC000020150483	558340577	/nfs/dbraw/zinc/34/05/77/558340577.db2.gz	LULWQHAMBIMVJO-ZKNHNOBHSA-N	0	0	405.520	1.293	40	10		HDCBRN
CS(=O)(=O)N(CC(=O)NCc1ccc(N2CCOCC2)cc1)c1ccccc1	ZINC000013667895	558560085	/nfs/dbraw/zinc/56/00/85/558560085.db2.gz	KPVCYXZEAIANIH-UHFFFAOYSA-N	0	0	403.504	1.606	40	10		HDCBRN
O=C(CCN1C(=O)/C(=C/C=C\c2ccco2)SC1=S)N[C@H]1C=CS(=O)(=O)C1	ZINC000033539413	559208720	/nfs/dbraw/zinc/20/87/20/559208720.db2.gz	QEKQOFZJXUIMHL-WJZSDJHHSA-N	0	0	424.525	1.854	40	10		HDCBRN
Cc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1	ZINC000408968390	560659485	/nfs/dbraw/zinc/65/94/85/560659485.db2.gz	YJXKBJSYCIKYSJ-UHFFFAOYSA-N	0	0	416.459	1.175	40	10		HDCBRN
COC(=O)C1=C(C)NC(=O)/C1=C\c1ccc(CNC(=O)C(=O)Nc2ccc(C)cc2)o1	ZINC000409020350	560667469	/nfs/dbraw/zinc/66/74/69/560667469.db2.gz	OJGYBJFCTZMPGW-LICLKQGHSA-N	0	0	423.425	1.803	40	10		HDCBRN
CCOc1cc(/C=C2\NC(=S)N(CC(=O)OC)C2=O)cc(Br)c1O	ZINC000409211610	560695394	/nfs/dbraw/zinc/69/53/94/560695394.db2.gz	MBUZRLRXFCSNBH-YHYXMXQVSA-N	0	0	415.265	1.784	40	10		HDCBRN
O=C(CN1C(=O)/C(=C\c2cccs2)SC1=S)NCCCN1CCOCC1	ZINC000020226852	568595194	/nfs/dbraw/zinc/59/51/94/568595194.db2.gz	UZPQORUPHKQMER-SDNWHVSQSA-N	0	0	411.574	1.788	40	10		HDCBRN
Nc1ccc(N([C@H]2CS(=O)(=O)C[C@H]2O)S(=O)(=O)c2ccc(Cl)cc2)cc1	ZINC000575422820	569026239	/nfs/dbraw/zinc/02/62/39/569026239.db2.gz	CJMVRJSQBWAXFL-JKSUJKDBSA-N	0	0	416.908	1.275	40	10		HDCBRN
CCOc1cc(/C=C2/C(=N)N3N=C(N4CCOCC4)SC3=NC2=O)ccc1O	ZINC000041084491	520620598	/nfs/dbraw/zinc/62/05/98/520620598.db2.gz	DDNYMMBGDUXESZ-DTPIYVASSA-N	0	0	401.448	1.700	40	10		HDCBRN
CN(C(=O)c1c[nH]nc1[C@@H]1CCCN(C(=O)c2ccc(=O)n(C)n2)C1)c1ccccc1	ZINC000072344770	558941177	/nfs/dbraw/zinc/94/11/77/558941177.db2.gz	QKCCQHCUCUOIII-OAHLLOKOSA-N	0	0	420.473	1.800	40	10		HDCBRN
CN(CCO)c1ccc(CN2CCC[C@H](c3nnsc3S(C)(=O)=O)C2)cc1	ZINC000072396685	558975536	/nfs/dbraw/zinc/97/55/36/558975536.db2.gz	FGQSBZPILDFEAE-HNNXBMFYSA-N	0	0	410.565	1.750	40	10		HDCBRN
O=C(CCN1C(=O)/C(=C\c2ccccc2)SC1=S)N[C@H]1CCS(=O)(=O)C1	ZINC000033545091	559209501	/nfs/dbraw/zinc/20/95/01/559209501.db2.gz	DXFRUWXGEONVMX-LFGHMXSPSA-N	0	0	410.542	1.581	40	10		HDCBRN
COc1cccc([C@H]2[NH2+][C@@](CCSC)(C(=O)[O-])[C@@H]3C(=O)N(C(C)C)C(=O)[C@@H]32)c1O	ZINC000013139914	560213795	/nfs/dbraw/zinc/21/37/95/560213795.db2.gz	XIJJZKASKOJNGG-UJKGCTCZSA-N	0	0	422.503	1.631	40	10	biogenic,in-vitro	HDCBRN
CN([C@H](C(=O)NCc1ccc(N2CCOCC2)cc1)c1ccccc1)S(C)(=O)=O	ZINC000260795983	568739426	/nfs/dbraw/zinc/73/94/26/568739426.db2.gz	NVSMSORATGDOHC-FQEVSTJZSA-N	0	0	417.531	1.772	40	10		HDCBRN
COc1ccc(C(=O)CN(c2ccc(N)cc2)[C@H]2CS(=O)(=O)C[C@H]2O)cc1OC	ZINC000575424994	569026770	/nfs/dbraw/zinc/02/67/70/569026770.db2.gz	WONRAIOUFRNEAU-FUHWJXTLSA-N	0	0	420.487	1.133	40	10		HDCBRN
COC(=O)[C@]1(CCSC)N[C@H](c2ccc(N(C)C)cc2)[C@@H]2C(=O)N(C)C(=O)[C@H]21	ZINC000004856723	560612033	/nfs/dbraw/zinc/61/20/33/560612033.db2.gz	LULWQHAMBIMVJO-UIVXKWKOSA-N	0	0	405.520	1.293	40	10		HDCBRN
Cc1cc(=O)[nH]c(Sc2ccc([N+](=O)[O-])cc2C=C2C(=O)NC(=S)NC2=O)n1	ZINC000409090517	560675311	/nfs/dbraw/zinc/67/53/11/560675311.db2.gz	QZGISZVWKFPHRM-UHFFFAOYSA-N	0	0	417.428	1.464	40	10		HDCBRN
C[C@H](C(=O)N[C@@H]1C=CS(=O)(=O)C1)N1C(=O)/C(=C\c2cccs2)SC1=S	ZINC000062825015	560857600	/nfs/dbraw/zinc/85/76/00/560857600.db2.gz	CHJGTWWHJNTCPL-GBKBBYRWSA-N	0	0	414.555	1.765	40	10		HDCBRN
O=C(c1ccccc1F)N1C[C@@H]2COCCN2C2(CN(Cc3ccccc3O)C2)C1	ZINC000604381205	568489174	/nfs/dbraw/zinc/48/91/74/568489174.db2.gz	FQVUTGKROKKWKJ-GOSISDBHSA-N	0	0	411.477	1.943	40	10	biogenic,in-vitro	HDCBRN
COC(=O)COc1c(Cl)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1OC	ZINC000059139543	568701578	/nfs/dbraw/zinc/70/15/78/568701578.db2.gz	HRVFWEZMDIBCSM-UHFFFAOYSA-N	0	0	412.851	1.499	40	10		HDCBRN
CN(CCO)c1ccc(CN2CCC[C@@H](c3nnsc3S(C)(=O)=O)C2)cc1	ZINC000019586128	569345760	/nfs/dbraw/zinc/34/57/60/569345760.db2.gz	FGQSBZPILDFEAE-OAHLLOKOSA-N	0	0	410.565	1.750	40	10		HDCBRN
COc1cc(CN2CCN(S(=O)(=O)N3CCCC3)CC2)ccc1N1CCCC1	ZINC000019715814	558977106	/nfs/dbraw/zinc/97/71/06/558977106.db2.gz	GBJANDPQMNFLCG-UHFFFAOYSA-N	0	0	408.568	1.754	40	10		HDCBRN
COc1cccc([C@@H]2[NH2+][C@@](CCSC)(C(=O)[O-])[C@@H]3C(=O)N(C(C)C)C(=O)[C@H]23)c1O	ZINC000013139913	560213715	/nfs/dbraw/zinc/21/37/15/560213715.db2.gz	XIJJZKASKOJNGG-VPCSNGCSSA-N	0	0	422.503	1.631	40	10	biogenic,in-vitro	HDCBRN
COC(=O)COc1ccc(Br)cc1C=C1C(=O)NC(=S)N(C)C1=O	ZINC000408915505	560654155	/nfs/dbraw/zinc/65/41/55/560654155.db2.gz	WNXJHQWUVQMKEO-UXBLZVDNSA-N	0	0	413.249	1.257	40	10		HDCBRN
COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(C=C2C(=O)NC(=S)NC2=O)c1C	ZINC000408993449	560663021	/nfs/dbraw/zinc/66/30/21/560663021.db2.gz	DAVKRGJUNSENGL-UHFFFAOYSA-N	0	0	400.416	1.925	40	10		HDCBRN
Nc1ccc(C[NH2+][C@@H]2CS(=O)(=O)C[C@H]2[N-]C(=O)C(Cl)(Cl)Cl)cc1	ZINC000575420451	569025970	/nfs/dbraw/zinc/02/59/70/569025970.db2.gz	ISDJTJZMFPAUTD-GHMZBOCLSA-N	0	0	400.715	1.010	40	10		HDCBRN
Cc1ccc(S(=O)(=O)N(c2ccc(N)cc2)[C@H]2CS(=O)(=O)C[C@@H]2O)cc1C	ZINC000575421647	569026048	/nfs/dbraw/zinc/02/60/48/569026048.db2.gz	KLKZLMZLTHXJPD-ROUUACIJSA-N	0	0	410.517	1.239	40	10		HDCBRN
Cc1ccc(C)c(S(=O)(=O)N(c2ccc(N)cc2)[C@@H]2CS(=O)(=O)C[C@@H]2O)c1	ZINC000575426619	569027225	/nfs/dbraw/zinc/02/72/25/569027225.db2.gz	WXVSBSVTIJBZEB-SJORKVTESA-N	0	0	410.517	1.239	40	10		HDCBRN
COc1ccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3ccccc3)CC2)cc1	ZINC000016187642	558776391	/nfs/dbraw/zinc/77/63/91/558776391.db2.gz	ODVOBVCBNTUWJG-UHFFFAOYSA-N	0	0	403.504	1.665	40	10		HDCBRN
COc1cccc(/C=C2\SC(=S)N(CC(=O)N[C@@H]3C=CS(=O)(=O)C3)C2=O)c1	ZINC000033558569	559209918	/nfs/dbraw/zinc/20/99/18/559209918.db2.gz	XALJGRMCLDZFSQ-UGMNDJHYSA-N	0	0	424.525	1.323	40	10		HDCBRN
Cc1nn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)c1C=C1C(=O)NC(=S)NC1=O	ZINC000408996563	560662742	/nfs/dbraw/zinc/66/27/42/560662742.db2.gz	IUJBPVLXBQWIIS-UHFFFAOYSA-N	0	0	416.375	1.220	40	10		HDCBRN
COc1ccc(N2CCN(C(=O)[C@@H](c3ccccc3)N(C)S(C)(=O)=O)CC2)cc1	ZINC000223220476	568541337	/nfs/dbraw/zinc/54/13/37/568541337.db2.gz	LOADRXSLSMANHB-HXUWFJFHSA-N	0	0	417.531	1.977	40	10		HDCBRN
Cc1cc(C)c(S(=O)(=O)N(c2ccc(N)cc2)[C@@H]2CS(=O)(=O)C[C@H]2O)cc1C	ZINC000575422065	569026060	/nfs/dbraw/zinc/02/60/60/569026060.db2.gz	LWNRUXDWSOKVEP-QZTJIDSGSA-N	0	0	424.544	1.547	40	10		HDCBRN
NS(=O)(=O)c1ccc(-c2ccc(/C=C3/SC(N4CCOCC4)=NC3=O)o2)cc1	ZINC000026770733	569047870	/nfs/dbraw/zinc/04/78/70/569047870.db2.gz	VANROZRIWOYRPT-LFIBNONCSA-N	0	0	419.484	1.897	40	10		HDCBRN
O=C(CN1C(=O)/C(=C\c2cccs2)SC1=S)N[C@@H]1CCS(=O)(=O)C1	ZINC000008514553	571067730	/nfs/dbraw/zinc/06/77/30/571067730.db2.gz	BFYKMOZZAPONIA-VKRGWIQLSA-N	0	0	402.544	1.253	40	10		HDCBRN
COC(=O)CN1C(=O)N/C(=C/c2cc(OC)c(N3CCCCC3)cc2OC)C1=O	ZINC000408547866	557370555	/nfs/dbraw/zinc/37/05/55/557370555.db2.gz	ALMDMNRJNVQJIE-NTEUORMPSA-N	0	0	403.435	1.760	40	10		HDCBRN
COc1ccc(N2CCN(C(=O)[C@H](C)NS(=O)(=O)c3ccc(F)cc3)CC2)cc1	ZINC000408597740	557507929	/nfs/dbraw/zinc/50/79/29/557507929.db2.gz	XTNQMCKFSOGEFG-HNNXBMFYSA-N	0	0	421.494	1.850	40	10		HDCBRN
CN1CCN(NC(=O)CCN2C(=O)/C(=C\c3ccccc3F)SC2=S)CC1	ZINC000005376023	557649078	/nfs/dbraw/zinc/64/90/78/557649078.db2.gz	KHZWIQOGPJOIEC-NTCAYCPXSA-N	0	0	408.524	1.696	40	10		HDCBRN
CCOc1cc(C=C2C(=O)NC(=S)N(C)C2=O)cc(Cl)c1OCC(=O)OC	ZINC000006537326	557706946	/nfs/dbraw/zinc/70/69/46/557706946.db2.gz	KHQJFNHYGJCDBE-BJMVGYQFSA-N	0	0	412.851	1.547	40	10		HDCBRN
O=C(CN1C(=O)/C(=C\c2ccccc2F)SC1=S)N[C@@H]1C=CS(=O)(=O)C1	ZINC000033539996	559208697	/nfs/dbraw/zinc/20/86/97/559208697.db2.gz	KJBNTUAMSROXQK-ZTFCMROMSA-N	0	0	412.489	1.454	40	10		HDCBRN
O=C(CN1C(=O)/C(=C\c2ccccc2F)SC1=S)N[C@H]1C=CS(=O)(=O)C1	ZINC000033539995	559208723	/nfs/dbraw/zinc/20/87/23/559208723.db2.gz	KJBNTUAMSROXQK-DELQEKLWSA-N	0	0	412.489	1.454	40	10		HDCBRN
C[C@H](C(=O)N[C@@H]1CCS(=O)(=O)C1)N1C(=O)/C(=C\c2cccs2)SC1=S	ZINC000033583654	559216121	/nfs/dbraw/zinc/21/61/21/559216121.db2.gz	WKVXPEGTFLUIMD-GBKBBYRWSA-N	0	0	416.571	1.641	40	10		HDCBRN
COc1ccc(NC(=O)COc2ccccc2C=C2C(=O)NC(=S)NC2=O)cc1	ZINC000409377181	560717918	/nfs/dbraw/zinc/71/79/18/560717918.db2.gz	GPOCHYNHOPEQLG-UHFFFAOYSA-N	0	0	411.439	1.627	40	10		HDCBRN
Cc1ccc(N(C[C@@H](O)[C@H](O)[C@H](O)C(O)O)/N=N/c2ccc([N+](=O)[O-])cc2)cc1C	ZINC000004142253	560893095	/nfs/dbraw/zinc/89/30/95/560893095.db2.gz	OGHJAZSPZUUJID-CGSBWCHPSA-N	0	0	420.422	1.110	40	10		HDCBRN
CN([C@@H](C(=O)NCc1ccc(N2CCOCC2)cc1)c1ccccc1)S(C)(=O)=O	ZINC000223745023	568557908	/nfs/dbraw/zinc/55/79/08/568557908.db2.gz	NVSMSORATGDOHC-HXUWFJFHSA-N	0	0	417.531	1.772	40	10		HDCBRN
Nc1ccc(OCC(=O)OCCOCCOC(=O)COc2ccc(N)cc2)cc1	ZINC000247636280	568745444	/nfs/dbraw/zinc/74/54/44/568745444.db2.gz	DOYSOUZWOVZROQ-UHFFFAOYSA-N	0	0	404.419	1.412	40	10		HDCBRN
COc1ccc(N2CCN(CC(=O)Nc3ccc(C)c(F)c3)[C@@H](C(N)=O)C2)cc1	ZINC000257282413	568799064	/nfs/dbraw/zinc/79/90/64/568799064.db2.gz	OTQWJFXLLPBOBK-LJQANCHMSA-N	0	0	400.454	1.757	40	10		HDCBRN
CC(C)c1ccc(S(=O)(=O)N(c2ccc(N)cc2)[C@@H]2CS(=O)(=O)C[C@H]2O)cc1	ZINC000575425091	569026822	/nfs/dbraw/zinc/02/68/22/569026822.db2.gz	XFUOWWZUDFCQIA-RTBURBONSA-N	0	0	424.544	1.745	40	10		HDCBRN
CNS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1	ZINC000047340724	569352190	/nfs/dbraw/zinc/35/21/90/569352190.db2.gz	JPWALZNPQDDEHO-UHFFFAOYSA-N	0	0	417.531	1.885	40	10		HDCBRN
Cc1ccc(N(CC(=O)NCc2ccc(N3CCOCC3)cc2)S(C)(=O)=O)cc1	ZINC000013646486	558556850	/nfs/dbraw/zinc/55/68/50/558556850.db2.gz	YVIPPJMITKCROP-UHFFFAOYSA-N	0	0	417.531	1.914	40	10		HDCBRN
COc1ccccc1NC(=O)COc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1	ZINC000409004446	560664174	/nfs/dbraw/zinc/66/41/74/560664174.db2.gz	AANIEJFZDIYPJC-UHFFFAOYSA-N	0	0	411.439	1.627	40	10		HDCBRN
COC(=O)CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=C(C)NC[C@H]1CCCO1	ZINC000017082346	560862134	/nfs/dbraw/zinc/86/21/34/560862134.db2.gz	JMRIRNQQECOEFY-PWDRBQJJSA-N	0	0	402.407	1.903	40	10		HDCBRN
CC(=O)NC[C@@H]1O[C@@H](OCc2ccccc2)[C@@H](NC(C)=O)[C@@H](N=[N+]=[N-])[C@@H]1N=[N+]=[N-]	ZINC000025666752	568531983	/nfs/dbraw/zinc/53/19/83/568531983.db2.gz	YLAWLPSTXRACLD-BQJWPVKWSA-N	0	0	402.415	1.927	40	10		HDCBRN
CN1C(=O)C(=Cc2cc(I)c(O)cc2O)C(=O)N(C)C1=S	ZINC000059139217	568701595	/nfs/dbraw/zinc/70/15/95/568701595.db2.gz	WTYOGEPMTJZHIJ-UHFFFAOYSA-N	0	0	418.212	1.301	40	10		HDCBRN
O=C(CCN1C(=O)/C(=C/C=C\c2ccco2)SC1=S)N[C@@H]1C=CS(=O)(=O)C1	ZINC000054360613	569072228	/nfs/dbraw/zinc/07/22/28/569072228.db2.gz	QEKQOFZJXUIMHL-UFYWQVTDSA-N	0	0	424.525	1.854	40	10		HDCBRN
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(N4CCOCC4)cc3)C2=O)o1	ZINC000107787000	569361076	/nfs/dbraw/zinc/36/10/76/569361076.db2.gz	MOZNOCJJQPUVGU-ATVHPVEESA-N	0	0	411.414	1.996	40	10		HDCBRN
CCN(CCO)C(=O)CN1C(=O)/C(=C\c2ccc(OC)c(OC)c2)SC1=S	ZINC000027530662	569366300	/nfs/dbraw/zinc/36/63/00/569366300.db2.gz	QFYXIKPJROHWCQ-XNTDXEJSSA-N	0	0	410.517	1.746	40	10		HDCBRN
COC(=O)[C@H]1C([O-])=NC(N2CCN(c3ccc(OC)cc3)CC2)=[NH+][C@H]1c1ccco1	ZINC000019818144	523944536	/nfs/dbraw/zinc/94/45/36/523944536.db2.gz	MVZVRFZXHYSXFJ-MSOLQXFVSA-N	0	0	412.446	1.427	40	10		HDCBRN
CNC(=O)c1cc(S(=O)(=O)N2CCN(c3ccc(OC)cc3)CC2)ccc1C	ZINC000408600637	557520635	/nfs/dbraw/zinc/52/06/35/557520635.db2.gz	BNEQFPSJTRKTNF-UHFFFAOYSA-N	0	0	403.504	1.874	40	10		HDCBRN
CN(C)S(=O)(=O)c1cccc(C(=O)NCc2ccc(N3CCOCC3)cc2)c1	ZINC000054285163	558867416	/nfs/dbraw/zinc/86/74/16/558867416.db2.gz	RWVNAYSEZCUTTN-UHFFFAOYSA-N	0	0	403.504	1.704	40	10		HDCBRN
CCOc1cc(C=C2SC(=S)NC2=O)ccc1OCC(=O)N1CCOCC1	ZINC000040942137	559133806	/nfs/dbraw/zinc/13/38/06/559133806.db2.gz	YPELGFWNIHYEFU-XNTDXEJSSA-N	0	0	408.501	1.812	40	10		HDCBRN
Cc1ccnc([N-]S(=O)(=O)c2ccc(NN=C3C(=O)N=C(N)N=C3N)cc2)n1	ZINC000104090411	559157853	/nfs/dbraw/zinc/15/78/53/559157853.db2.gz	JRWJXACUBJIMLZ-FCQUAONHSA-N	0	0	401.412	1.661	40	10		HDCBRN
O=C(CN1C(=O)/C(=C\c2cccs2)SC1=S)N[C@H]1C=CS(=O)(=O)C1	ZINC000033543246	559209399	/nfs/dbraw/zinc/20/93/99/559209399.db2.gz	XGWZHQUZUVGVAS-CAXXOGMASA-N	0	0	400.528	1.376	40	10		HDCBRN
O=C(CCCN1C(=O)/C(=C\c2ccco2)SC1=S)N[C@@H]1CCS(=O)(=O)C1	ZINC000033545458	559209437	/nfs/dbraw/zinc/20/94/37/559209437.db2.gz	WZNJTIFEHRNSFA-VSXLWIIGSA-N	0	0	414.530	1.564	40	10		HDCBRN
CCOc1ccc(C=C2C(=O)NC(=S)N(C)C2=O)cc1I	ZINC000408918226	560654451	/nfs/dbraw/zinc/65/44/51/560654451.db2.gz	HTPIHZJRLMVUGU-RMKNXTFCSA-N	0	0	416.240	1.946	40	10		HDCBRN
COc1cccc([C@@H]2[NH2+][C@@](CCSC)(C(=O)[O-])[C@@H]3C(=O)N(C(C)C)C(=O)[C@@H]23)c1O	ZINC000004581118	560898495	/nfs/dbraw/zinc/89/84/95/560898495.db2.gz	XIJJZKASKOJNGG-OHNQJVKOSA-N	0	0	422.503	1.631	40	10	biogenic,in-vitro	HDCBRN
C[NH+]1CCN(c2ccc(CNC(=O)c3ccccc3[N-]S(C)(=O)=O)cc2)CC1	ZINC000216940048	568469411	/nfs/dbraw/zinc/46/94/11/568469411.db2.gz	VYVZTFVBNDSRED-UHFFFAOYSA-N	0	0	402.520	1.740	40	10		HDCBRN
CC(C)c1ccc(S(=O)(=O)N(c2ccc(N)cc2)[C@H]2CS(=O)(=O)C[C@@H]2O)cc1	ZINC000575425089	569026854	/nfs/dbraw/zinc/02/68/54/569026854.db2.gz	XFUOWWZUDFCQIA-OALUTQOASA-N	0	0	424.544	1.745	40	10		HDCBRN
COc1ccc(/C=C2\SC(=S)N(CC(=O)N[C@@H]3CSC[C@@H]3O)C2=O)cc1	ZINC000054361045	569072310	/nfs/dbraw/zinc/07/23/10/569072310.db2.gz	JVMVQDJWPNFVLD-QWXIZGFTSA-N	0	0	410.542	1.489	40	10		HDCBRN
Cc1cc(S(=O)(=O)N2CCCCC2)ccc1NC=C1C(=O)N(C)C(=O)N(C)C1=O	ZINC000408532928	557315972	/nfs/dbraw/zinc/31/59/72/557315972.db2.gz	RODZMRIQPKWJJV-UHFFFAOYSA-N	0	0	420.491	1.516	40	10		HDCBRN
Cc1nnc([N-]S(=O)(=O)c2ccc(NN=C3C(=O)N=C(N)N=C3N)cc2)s1	ZINC000104090629	559157848	/nfs/dbraw/zinc/15/78/48/559157848.db2.gz	RIQDSLDAAFAIQO-VXPUYCOJSA-N	0	0	407.441	1.723	40	10		HDCBRN
CN1C(=O)C(=Cc2cc(Br)c(N3CCOCC3)o2)C(=O)N(C)C1=S	ZINC000408956565	560657881	/nfs/dbraw/zinc/65/78/81/560657881.db2.gz	ZGKRDXVCVRSCES-UHFFFAOYSA-N	0	0	414.281	1.477	40	10		HDCBRN
CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@H](CN=[N+]=[N-])[C@H](N=[N+]=[N-])[C@H]1NC(C)=O	ZINC000004565700	560735855	/nfs/dbraw/zinc/73/58/55/560735855.db2.gz	JKBCJXZGNRPMFO-ZHCJQAHYSA-N	0	0	402.415	1.927	40	10		HDCBRN
COc1cccc([C@H]2[NH2+][C@@](Cc3ccccc3)(C(=O)[O-])[C@@H]3C(=O)N(C)C(=O)[C@@H]32)c1O	ZINC000004687099	568419190	/nfs/dbraw/zinc/41/91/90/568419190.db2.gz	WSXGKZNFMSEMLJ-NRVIRDBHSA-N	0	0	410.426	1.342	40	10		HDCBRN
COc1cccc(C(=O)N2C[C@@H]3COCCN3C3(CN(Cc4ccccc4O)C3)C2)c1	ZINC000604382207	568489434	/nfs/dbraw/zinc/48/94/34/568489434.db2.gz	KTQDYPZAAXIHIP-HXUWFJFHSA-N	0	0	423.513	1.812	40	10	biogenic,in-vitro	HDCBRN
COc1ccc(N2CCN(CC(=O)Nc3ncc(C)s3)[C@@H](C(=O)N(C)C)C2)cc1	ZINC000257298340	568804012	/nfs/dbraw/zinc/80/40/12/568804012.db2.gz	RLGQXGUYTKUCQA-QGZVFWFLSA-N	0	0	417.535	1.678	40	10		HDCBRN
CC(C)c1ccc(S(=O)(=O)N(c2ccc(N)cc2)[C@H]2CS(=O)(=O)C[C@H]2O)cc1	ZINC000575425090	569026820	/nfs/dbraw/zinc/02/68/20/569026820.db2.gz	XFUOWWZUDFCQIA-RBUKOAKNSA-N	0	0	424.544	1.745	40	10		HDCBRN
COc1ccccc1/C=C1\SC(=S)N(CC(=O)N[C@H]2CSC[C@@H]2O)C1=O	ZINC000054360883	569072278	/nfs/dbraw/zinc/07/22/78/569072278.db2.gz	DLLHUXSEOKCFML-OSQPMKLMSA-N	0	0	410.542	1.489	40	10		HDCBRN
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C(=O)[O-])[NH2+][C@@H](c4ccccc4O)[C@H]3C2=O)cc1	ZINC000009450706	569392868	/nfs/dbraw/zinc/39/28/68/569392868.db2.gz	ZZRTYDXLUMXEMY-MHORFTMASA-N	0	0	424.409	1.472	40	10		HDCBRN
CC(=O)NC[C@@H]1O[C@@H](OCc2ccccc2)[C@@H](NC(C)=O)[C@@H](N=[N+]=[N-])[C@H]1N=[N+]=[N-]	ZINC000034722098	557017032	/nfs/dbraw/zinc/01/70/32/557017032.db2.gz	YLAWLPSTXRACLD-QUSNUVHPSA-N	0	0	402.415	1.927	40	10		HDCBRN
Cc1ccc(S(=O)(=O)Oc2ccc(C=C3C(=O)NC(=S)NC3=O)cc2)cc1	ZINC000408737777	557800250	/nfs/dbraw/zinc/80/02/50/557800250.db2.gz	XFNINJWTABFJNE-UHFFFAOYSA-N	0	0	402.453	1.677	40	10		HDCBRN
Cc1cc([N-]S(=O)(=O)c2ccc(/N=N\c3c(N)nc(N)nc3N)cc2)nc(C)n1	ZINC000104090390	559157807	/nfs/dbraw/zinc/15/78/07/559157807.db2.gz	VBQNBAUWGLSJKJ-IZHYLOQSSA-N	0	0	414.455	1.846	40	10		HDCBRN
COc1ccc(N2CCN(C(=O)[C@@H](C)NS(=O)(=O)c3ccccc3)CC2)cc1	ZINC000006043830	560739439	/nfs/dbraw/zinc/73/94/39/560739439.db2.gz	WCLURMIWBTWINM-MRXNPFEDSA-N	0	0	403.504	1.711	40	10		HDCBRN
Cn1c2ccc(S(=O)(=O)NCc3ccc(N4CCOCC4)cc3)cc2sc1=O	ZINC000225677119	568663439	/nfs/dbraw/zinc/66/34/39/568663439.db2.gz	LKXJHRIKVOEIBP-UHFFFAOYSA-N	0	0	419.528	1.915	40	10		HDCBRN
Cc1ccc(C)c(S(=O)(=O)N(c2ccc(N)cc2)[C@@H]2CS(=O)(=O)C[C@H]2O)c1	ZINC000575426617	569027188	/nfs/dbraw/zinc/02/71/88/569027188.db2.gz	WXVSBSVTIJBZEB-IAGOWNOFSA-N	0	0	410.517	1.239	40	10		HDCBRN
CNS(=O)(=O)c1cc(C(=O)N2CCN(c3ccc(OC)cc3)CC2)ccc1OC	ZINC000007468781	132324614	/nfs/dbraw/zinc/32/46/14/132324614.db2.gz	BWDFETDMDQLJGM-UHFFFAOYSA-N	0	0	419.503	1.574	40	10		HDCBRN
COc1ccc(N2CCN(C(=O)CN3CCC(O)(c4nccn4C)CC3)CC2)cc1	ZINC000012114528	132354166	/nfs/dbraw/zinc/35/41/66/132354166.db2.gz	OKIKUXHSZIQQKY-UHFFFAOYSA-N	0	0	413.522	1.061	40	10		HDCBRN
COc1cc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)cc(OC)c1OC	ZINC000041077733	521943996	/nfs/dbraw/zinc/94/39/96/521943996.db2.gz	YXSLFLVGQLWUDU-FPLKVGGASA-N	0	0	424.460	1.334	40	10		HDCBRN
COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1Oc1nc(Cl)ncc1F	ZINC000005675541	557668067	/nfs/dbraw/zinc/66/80/67/557668067.db2.gz	DJDAMKGWCFYRNL-UHFFFAOYSA-N	0	0	408.798	1.984	40	10		HDCBRN
COc1cc(C=C2C(=O)NC(=S)N(C)C2=O)cc(I)c1O	ZINC000009263229	557833640	/nfs/dbraw/zinc/83/36/40/557833640.db2.gz	JQGLGSRWBWZWOY-CLTKARDFSA-N	0	0	418.212	1.262	40	10		HDCBRN
C[C@@H](C(=O)N[C@H]1C=CS(=O)(=O)C1)N1C(=O)/C(=C/c2ccccc2)SC1=S	ZINC000033538523	559207287	/nfs/dbraw/zinc/20/72/87/559207287.db2.gz	UQGDQBYMMKVNTA-MFPQNIKASA-N	0	0	408.526	1.703	40	10		HDCBRN
O=C(Cc1ccccc1)N1C[C@H]2C[C@@H](O)CN2C2(CN(Cc3ccccc3O)C2)C1	ZINC000514288847	560033763	/nfs/dbraw/zinc/03/37/63/560033763.db2.gz	FYMMGWQVXHTDAV-NHCUHLMSSA-N	0	0	407.514	1.467	40	10	biogenic,in-vitro	HDCBRN
COc1ccccc1NC(=O)COc1ccccc1C=C1C(=O)NC(=S)NC1=O	ZINC000002749139	560732053	/nfs/dbraw/zinc/73/20/53/560732053.db2.gz	SAWXBOUBGWMQNT-UHFFFAOYSA-N	0	0	411.439	1.627	40	10		HDCBRN
CCOc1cc(/C=C2/SC(=S)N(CCO)C2=O)c(Cl)cc1OCC(N)=O	ZINC000002798862	568932248	/nfs/dbraw/zinc/93/22/48/568932248.db2.gz	MNDLCIQBDBSYSD-AWNIVKPZSA-N	0	0	416.908	1.796	40	10		HDCBRN
Cc1cc(C)c(S(=O)(=O)N(c2ccc(N)cc2)[C@H]2CS(=O)(=O)C[C@@H]2O)cc1C	ZINC000575422066	569026089	/nfs/dbraw/zinc/02/60/89/569026089.db2.gz	LWNRUXDWSOKVEP-ROUUACIJSA-N	0	0	424.544	1.547	40	10		HDCBRN
COc1ccc(/C=C2\SC(=S)N(CC(=O)N[C@H]3CSC[C@H]3O)C2=O)cc1	ZINC000054361048	569072344	/nfs/dbraw/zinc/07/23/44/569072344.db2.gz	JVMVQDJWPNFVLD-IUBKPTGXSA-N	0	0	410.542	1.489	40	10		HDCBRN
CS(=O)(=O)N(CC(=O)NCc1ccc(N2CCOCC2)cc1)c1cccc(F)c1	ZINC000010113380	132345179	/nfs/dbraw/zinc/34/51/79/132345179.db2.gz	BOVLXRRYXDOONI-UHFFFAOYSA-N	0	0	421.494	1.745	40	10		HDCBRN
Cc1ccccc1N(CC(=O)NCc1ccc(N2CCOCC2)cc1)S(C)(=O)=O	ZINC000013671960	132458729	/nfs/dbraw/zinc/45/87/29/132458729.db2.gz	GKSYJNSASGCOEY-UHFFFAOYSA-N	0	0	417.531	1.914	40	10		HDCBRN
CCn1c2cc(NC=C3C(=O)N(C)C(=O)N(C)C3=O)c([N+](=O)[O-])cc2n(CC)c1=O	ZINC000408533571	557317284	/nfs/dbraw/zinc/31/72/84/557317284.db2.gz	SZGXEEPAULGBFB-UHFFFAOYSA-N	0	0	416.394	1.097	40	10		HDCBRN
CN(C(=O)c1c[nH]nc1[C@H]1CCCN(C(=O)c2ccc(=O)n(C)n2)C1)c1ccccc1	ZINC000072344769	558941086	/nfs/dbraw/zinc/94/10/86/558941086.db2.gz	QKCCQHCUCUOIII-HNNXBMFYSA-N	0	0	420.473	1.800	40	10		HDCBRN
Cc1ccc(S(=O)(=O)N(c2ccc(N)cc2)[C@@H]2CS(=O)(=O)C[C@H]2O)cc1C	ZINC000575421646	569026072	/nfs/dbraw/zinc/02/60/72/569026072.db2.gz	KLKZLMZLTHXJPD-QZTJIDSGSA-N	0	0	410.517	1.239	40	10		HDCBRN
Cc1ccc(S(=O)(=O)N(c2ccc(N)cc2)[C@H]2CS(=O)(=O)C[C@H]2O)c(C)c1	ZINC000575425772	569026965	/nfs/dbraw/zinc/02/69/65/569026965.db2.gz	WGHJNNQRFNAQJJ-DLBZAZTESA-N	0	0	410.517	1.239	40	10		HDCBRN
COc1ccccc1/C=C1\SC(=S)N(CC(=O)N[C@@H]2CSC[C@H]2O)C1=O	ZINC000054360884	569072264	/nfs/dbraw/zinc/07/22/64/569072264.db2.gz	DLLHUXSEOKCFML-NLPBANIMSA-N	0	0	410.542	1.489	40	10		HDCBRN
COc1ccc(/C=C2/SC(=S)N(CC(=O)NN3CCOCC3)C2=O)cc1OC	ZINC000027530639	569366265	/nfs/dbraw/zinc/36/62/65/569366265.db2.gz	FZRJOEXJKIQMBZ-XNTDXEJSSA-N	0	0	423.516	1.268	40	10		HDCBRN
O=C1c2c(O)ccc(N3CCOCC3)c2C(=O)c2c(N3CCOCC3)ccc(O)c21	ZINC000004830834	132289999	/nfs/dbraw/zinc/28/99/99/132289999.db2.gz	UMSXAPJZHXRRJB-UHFFFAOYSA-N	0	0	410.426	1.546	40	10		HDCBRN
COc1ccc(N2CCN(C(=O)Cn3nc(-c4ccco4)cc(N)c3=O)CC2)cc1	ZINC000012146673	536685023	/nfs/dbraw/zinc/68/50/23/536685023.db2.gz	NOTMSZVCLICMQQ-UHFFFAOYSA-N	0	0	409.446	1.443	40	10		HDCBRN
O=C(CCN1C(=O)/C(=C2/OC(=O)c3ccccc32)SC1=S)N1CCOCC1	ZINC000004744438	557591567	/nfs/dbraw/zinc/59/15/67/557591567.db2.gz	JHMMTADZXOEVGE-PFONDFGASA-N	0	0	404.469	1.635	40	10		HDCBRN
CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Br)c1OC(C)=O	ZINC000096193610	559101257	/nfs/dbraw/zinc/10/12/57/559101257.db2.gz	PBJLGYPPXUKQAZ-UHFFFAOYSA-N	0	0	413.249	1.687	40	10		HDCBRN
Cc1ccnc([N-]S(=O)(=O)c2ccc(N=Nc3c(N)[nH]c(=O)[nH]c3=O)cc2)n1	ZINC000104090661	559157817	/nfs/dbraw/zinc/15/78/17/559157817.db2.gz	WBCQMIOWOGTBRI-DQRAZIAOSA-N	0	0	402.396	1.785	40	10		HDCBRN
C[C@H](C(=O)N[C@H]1C=CS(=O)(=O)C1)N1C(=O)/C(=C\c2cccs2)SC1=S	ZINC000033539886	559208741	/nfs/dbraw/zinc/20/87/41/559208741.db2.gz	CHJGTWWHJNTCPL-KUMVTMCRSA-N	0	0	414.555	1.765	40	10		HDCBRN
COC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)/C1=C\c1ccc(OCC(N)=O)cc1	ZINC000408786329	560641712	/nfs/dbraw/zinc/64/17/12/560641712.db2.gz	PNUGFMKZXBVYQJ-FNTDYBJHSA-N	0	0	400.431	1.402	40	10		HDCBRN
CCOc1cc(I)cc(C=C2C(=O)NC(=S)NC2=O)c1	ZINC000408878501	560649647	/nfs/dbraw/zinc/64/96/47/560649647.db2.gz	BNFQIILVGDEIEH-UHFFFAOYSA-N	0	0	402.213	1.604	40	10		HDCBRN
COc1cccc([C@H]2[NH2+][C@@](CCSC)(C(=O)[O-])[C@@H]3C(=O)N(C(C)C)C(=O)[C@H]32)c1O	ZINC000004581120	560898499	/nfs/dbraw/zinc/89/84/99/560898499.db2.gz	XIJJZKASKOJNGG-IGMJJTELSA-N	0	0	422.503	1.631	40	10	biogenic,in-vitro	HDCBRN
Nc1ccc(C[NH2+][C@@H]2CS(=O)(=O)C[C@@H]2[N-]C(=O)C(Cl)(Cl)Cl)cc1	ZINC000575420452	569025999	/nfs/dbraw/zinc/02/59/99/569025999.db2.gz	ISDJTJZMFPAUTD-MNOVXSKESA-N	0	0	400.715	1.010	40	10		HDCBRN
COc1ccc(C(=O)CN(c2ccc(N)cc2)[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1OC	ZINC000575424989	569026782	/nfs/dbraw/zinc/02/67/82/569026782.db2.gz	WONRAIOUFRNEAU-AEFFLSMTSA-N	0	0	420.487	1.133	40	10		HDCBRN
C[C@H](C(=O)N[C@@H]1C=CS(=O)(=O)C1)N1C(=O)/C(=C/c2ccccc2)SC1=S	ZINC000054360679	569072212	/nfs/dbraw/zinc/07/22/12/569072212.db2.gz	UQGDQBYMMKVNTA-FRAQZXGJSA-N	0	0	408.526	1.703	40	10		HDCBRN
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H](c2ccccc2O)[NH2+][C@@H]3C(=O)[O-])cc1	ZINC000009450711	569392841	/nfs/dbraw/zinc/39/28/41/569392841.db2.gz	ZZRTYDXLUMXEMY-TVFCKZIOSA-N	0	0	424.409	1.472	40	10		HDCBRN
O=C(CCn1cnc2ccccc2c1=O)N1CCN(c2ccc3c(c2)OCO3)CC1	ZINC000011867219	132351416	/nfs/dbraw/zinc/35/14/16/132351416.db2.gz	JFDUGWKVEXSSBJ-UHFFFAOYSA-N	0	0	406.442	1.864	40	10		HDCBRN
COC(=O)c1ccc(CS(=O)(=O)NCc2ccc(N3CCOCC3)cc2)cc1	ZINC000020495280	558380197	/nfs/dbraw/zinc/38/01/97/558380197.db2.gz	UDRGNDZMMVVWHP-UHFFFAOYSA-N	0	0	404.488	1.929	40	10		HDCBRN
Cc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(N3CCOCC3)cc2)cc1	ZINC000054285171	558867394	/nfs/dbraw/zinc/86/73/94/558867394.db2.gz	IIUGHRYLZWUZHX-UHFFFAOYSA-N	0	0	417.531	1.769	40	10		HDCBRN
C[C@@H](C(=O)N[C@H]1C=CS(=O)(=O)C1)N1C(=O)/C(=C\c2cccs2)SC1=S	ZINC000033539885	559208736	/nfs/dbraw/zinc/20/87/36/559208736.db2.gz	CHJGTWWHJNTCPL-HCPXXLAASA-N	0	0	414.555	1.765	40	10		HDCBRN
COc1ccc(C(=O)CN(c2ccc(N)cc2)[C@@H]2CS(=O)(=O)C[C@H]2O)cc1OC	ZINC000575424995	569026767	/nfs/dbraw/zinc/02/67/67/569026767.db2.gz	WONRAIOUFRNEAU-SJLPKXTDSA-N	0	0	420.487	1.133	40	10		HDCBRN
O=C(CCCN1C(=O)/C(=C\c2ccco2)SC1=S)N[C@H]1C=CS(=O)(=O)C1	ZINC000008514277	571067802	/nfs/dbraw/zinc/06/78/02/571067802.db2.gz	JVHLORLJLFCMDR-GJSJWPQCSA-N	0	0	412.514	1.688	40	10		HDCBRN
CCN(C(=O)CN1C(=O)/C(=C\c2ccccc2)SC1=S)[C@@H]1CCS(=O)(=O)C1	ZINC000033542614	559208764	/nfs/dbraw/zinc/20/87/64/559208764.db2.gz	URJVUCLVSZVYMN-MFYHJKBNSA-N	0	0	424.569	1.923	40	10		HDCBRN
O=C(CCN1C(=O)/C(=C\c2ccccc2)SC1=S)N[C@@H]1CCS(=O)(=O)C1	ZINC000033545090	559209440	/nfs/dbraw/zinc/20/94/40/559209440.db2.gz	DXFRUWXGEONVMX-PCRWRXJSSA-N	0	0	410.542	1.581	40	10		HDCBRN
COCCCN1C(=O)/C(=C\c2ccc(OCC(=O)OC)cc2)C(C(=O)OC)=C1C	ZINC000408785238	560641366	/nfs/dbraw/zinc/64/13/66/560641366.db2.gz	VFZXLBFYWXHKOP-ATVHPVEESA-N	0	0	403.431	1.948	40	10		HDCBRN
CCOc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1I	ZINC000408911056	560653288	/nfs/dbraw/zinc/65/32/88/560653288.db2.gz	YIDFJZPEXRBJNE-UHFFFAOYSA-N	0	0	402.213	1.604	40	10		HDCBRN
CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OCC(=O)Nc1ccccc1	ZINC000409054349	560671257	/nfs/dbraw/zinc/67/12/57/560671257.db2.gz	FMVNUTWEXLWBCI-UHFFFAOYSA-N	0	0	409.398	1.852	40	10		HDCBRN
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C(=O)[O-])[NH2+][C@H](c4ccccc4O)[C@@H]3C2=O)cc1	ZINC000102778884	560731849	/nfs/dbraw/zinc/73/18/49/560731849.db2.gz	ZZRTYDXLUMXEMY-BRSBDYLESA-N	0	0	424.409	1.472	40	10		HDCBRN
COc1c(Br)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1[N+](=O)[O-]	ZINC000059139295	568701660	/nfs/dbraw/zinc/70/16/60/568701660.db2.gz	KFUFUTQQLGWVEG-UHFFFAOYSA-N	0	0	414.237	1.965	40	10		HDCBRN
Cn1cnnc1Sc1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1[N+](=O)[O-]	ZINC000059488520	568707831	/nfs/dbraw/zinc/70/78/31/568707831.db2.gz	UKPCVGHGUNVQMH-UHFFFAOYSA-N	0	0	402.392	1.308	40	10		HDCBRN
Cc1ccc(S(=O)(=O)N(c2ccc(N)cc2)[C@H]2CS(=O)(=O)C[C@H]2O)cc1C	ZINC000575421648	569026051	/nfs/dbraw/zinc/02/60/51/569026051.db2.gz	KLKZLMZLTHXJPD-ZWKOTPCHSA-N	0	0	410.517	1.239	40	10		HDCBRN
Cc1ccc(C)c(S(=O)(=O)N(c2ccc(N)cc2)[C@H]2CS(=O)(=O)C[C@H]2O)c1	ZINC000575426616	569027194	/nfs/dbraw/zinc/02/71/94/569027194.db2.gz	WXVSBSVTIJBZEB-DLBZAZTESA-N	0	0	410.517	1.239	40	10		HDCBRN
COc1cccc([C@@H]2[NH2+][C@@](CC(C)C)(C(=O)[O-])[C@H]3C(=O)N(C(C)C)C(=O)[C@H]23)c1O	ZINC000019848901	569431026	/nfs/dbraw/zinc/43/10/26/569431026.db2.gz	RJZPGXCJJLRMQE-KGWSRGFLSA-N	0	0	404.463	1.924	40	10		HDCBRN
O=C(CN1C(=O)/C(=C\c2cccs2)SC1=S)N[C@H]1CCS(=O)(=O)C1	ZINC000008514556	571067862	/nfs/dbraw/zinc/06/78/62/571067862.db2.gz	BFYKMOZZAPONIA-CAXXOGMASA-N	0	0	402.544	1.253	40	10		HDCBRN
COC(=O)CN1C(=O)N/C(=C/c2cc(C)n(-c3cccc(C(=O)OC)c3)c2C)C1=O	ZINC000408548368	557371428	/nfs/dbraw/zinc/37/14/28/557371428.db2.gz	GYGXXIKYMHWXJG-LICLKQGHSA-N	0	0	411.414	1.946	40	10		HDCBRN
CCOC(=O)c1ccc(-c2ccc(C=C3C(=O)NC(=S)NC3=O)o2)c([N+](=O)[O-])c1	ZINC000408718538	557761175	/nfs/dbraw/zinc/76/11/75/557761175.db2.gz	WCYRSTKMXYAWTD-UHFFFAOYSA-N	0	0	415.383	1.946	40	10		HDCBRN
Cc1cccc(N(CC(=O)NCc2ccc(N3CCOCC3)cc2)S(C)(=O)=O)c1	ZINC000013647308	558557275	/nfs/dbraw/zinc/55/72/75/558557275.db2.gz	OVYVZIQAHNCHOQ-UHFFFAOYSA-N	0	0	417.531	1.914	40	10		HDCBRN
COc1ccc2cc(/C=C3\SC(=S)N(N4CCOCC4)C3=O)c(=O)[nH]c2c1	ZINC000102738943	559152428	/nfs/dbraw/zinc/15/24/28/559152428.db2.gz	PWRHQGJNQXOJKT-DHDCSXOGSA-N	0	0	403.485	1.985	40	10		HDCBRN
Cc1nnc([N-]S(=O)(=O)c2ccc(N=Nc3c(N)[nH]c(=O)[nH]c3=O)cc2)s1	ZINC000104090639	559157864	/nfs/dbraw/zinc/15/78/64/559157864.db2.gz	XIQMBQJBWQQINB-HNENSFHCSA-N	0	0	408.425	1.846	40	10		HDCBRN
COC(=O)C1=C(C)N(C)C(=O)/C1=C\c1ccc(OCC(=O)NC[C@H]2CCCO2)cc1	ZINC000408883809	560649725	/nfs/dbraw/zinc/64/97/25/560649725.db2.gz	QXVYPQYHVSPDSF-LVSMMTLPSA-N	0	0	414.458	1.663	40	10		HDCBRN
COC(=O)CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=C(C)NCC(OC)OC	ZINC000017087288	560862498	/nfs/dbraw/zinc/86/24/98/560862498.db2.gz	QHTAXSOAFBBOGC-BOPFTXTBSA-N	0	0	406.395	1.343	40	10		HDCBRN
O=C(c1ccccc1)N1C[C@@H]2COCCN2C2(CN(Cc3ccc(O)c(O)c3)C2)C1	ZINC000604381275	568489171	/nfs/dbraw/zinc/48/91/71/568489171.db2.gz	GNPFEYXWFYMWRL-LJQANCHMSA-N	0	0	409.486	1.509	40	10	biogenic,in-vitro	HDCBRN
COc1ccc(N2CCN(CC(=O)Nc3ncc(C)s3)[C@H](C(=O)N(C)C)C2)cc1	ZINC000257298339	568803913	/nfs/dbraw/zinc/80/39/13/568803913.db2.gz	RLGQXGUYTKUCQA-KRWDZBQOSA-N	0	0	417.535	1.678	40	10		HDCBRN
COc1ccc(/C=C2\SC(=S)N(CC(=O)N[C@H]3CSC[C@@H]3O)C2=O)cc1	ZINC000054361046	569072331	/nfs/dbraw/zinc/07/23/31/569072331.db2.gz	JVMVQDJWPNFVLD-QNVQFBBUSA-N	0	0	410.542	1.489	40	10		HDCBRN