smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1[C@@H]2CCC[C@H]1[C@@H](c1cc(Br)ccc1O)[NH2+][C@H]2c1cc(Br)ccc1O	ZINC000036085639	527109888	/nfs/dbraw/zinc/10/98/88/527109888.db2.gz	BNLUROIUVWWAIF-QXUMQBBKSA-N	1	0	481.184	4.994	40	10		JJCBRO
CC(/C=C1/Sc2ccccc2N1CCO)=C/c1sc2oc3ccccc3c2[n+]1CCO	ZINC000006013705	554499497	/nfs/dbraw/zinc/49/94/97/554499497.db2.gz	KGPIVICQPFZFDV-UHFFFAOYSA-N	1	0	451.593	4.777	40	10		JJCBRO
Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1ccccc1Br	ZINC000223268389	569905485	/nfs/dbraw/zinc/90/54/85/569905485.db2.gz	LAZCNQOUNRBHJL-DHIUTWEWSA-N	1	0	498.494	4.786	40	10		JJCBRO
Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1c(C)cc(C)cc1C	ZINC000223273072	569905757	/nfs/dbraw/zinc/90/57/57/569905757.db2.gz	MZPHMQCIJLTOEI-AOYPEHQESA-N	1	0	461.679	4.949	40	10		JJCBRO
Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1cccc(Cl)c1C	ZINC000223273448	569905774	/nfs/dbraw/zinc/90/57/74/569905774.db2.gz	VEQNQVJEFFCUKW-BJKOFHAPSA-N	1	0	468.070	4.985	40	10		JJCBRO
COc1ccc(Cl)cc1-n1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c1C	ZINC000223274570	569905869	/nfs/dbraw/zinc/90/58/69/569905869.db2.gz	XOKSXTPFCNZVAP-DNQXCXABSA-N	1	0	484.069	4.685	40	10		JJCBRO
CC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)/C1=C/c1ccc(C2CC[NH+](C)CC2)c([N+](=O)[O-])c1	ZINC000409029519	570105635	/nfs/dbraw/zinc/10/56/35/570105635.db2.gz	ANGFFEDUDNBMBC-OQLLNIDSSA-N	1	0	494.420	4.906	40	10		JJCBRO
Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1ccccc1F	ZINC000223225065	569904028	/nfs/dbraw/zinc/90/40/28/569904028.db2.gz	JATQTSBZUHORLA-RPWUZVMVSA-N	1	0	451.615	4.552	40	10		JJCBRO
Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1ccccc1F	ZINC000223225001	569904033	/nfs/dbraw/zinc/90/40/33/569904033.db2.gz	JATQTSBZUHORLA-DNQXCXABSA-N	1	0	451.615	4.552	40	10		JJCBRO
Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1cccc(F)c1	ZINC000223225422	569904085	/nfs/dbraw/zinc/90/40/85/569904085.db2.gz	VREOFFMBFIEJJX-ZEQRLZLVSA-N	1	0	451.615	4.552	40	10		JJCBRO
Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1ccccc1Cl	ZINC000223267761	569905431	/nfs/dbraw/zinc/90/54/31/569905431.db2.gz	JSKSLFKOPJVFFI-XZOQPEGZSA-N	1	0	454.043	4.677	40	10		JJCBRO
Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1ccccc1Br	ZINC000223268450	569905490	/nfs/dbraw/zinc/90/54/90/569905490.db2.gz	LAZCNQOUNRBHJL-PKTZIBPZSA-N	1	0	498.494	4.786	40	10		JJCBRO
COc1ccc(Cl)cc1-n1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c1C	ZINC000223274673	569905828	/nfs/dbraw/zinc/90/58/28/569905828.db2.gz	XOKSXTPFCNZVAP-BJKOFHAPSA-N	1	0	484.069	4.685	40	10		JJCBRO
COc1ccc(N2CC[NH+](C[C@H](O)COCCOc3ccc(C(C)(C)C)cc3C(C)(C)C)CC2)cc1	ZINC000226070569	570035725	/nfs/dbraw/zinc/03/57/25/570035725.db2.gz	YMYRILHMRHAWCZ-VWLOTQADSA-N	1	0	498.708	4.869	40	10		JJCBRO
C=C1[NH+]=C(SCC(=O)Nc2c(C)cccc2C)N[C@@H](c2ccc(N(C)C)cc2)C1C(=O)OCC	ZINC000408990643	570093977	/nfs/dbraw/zinc/09/39/77/570093977.db2.gz	OIJUDBJYJXSELQ-DEOSSOPVSA-N	1	0	480.634	4.579	40	10		JJCBRO
COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(N(C)C)cc2[nH+]c2cc(N(C)C)ccc21	ZINC000005485957	554491288	/nfs/dbraw/zinc/49/12/88/554491288.db2.gz	RJMSYAZGOKDNAI-UHFFFAOYSA-N	1	0	479.606	4.644	40	10		JJCBRO
CC(NC1CC(C)(C)[NH2+]C(C)(C)C1)=C1C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1c1ccccc1	ZINC000020287999	555756707	/nfs/dbraw/zinc/75/67/07/555756707.db2.gz	NIQIYXAWCYLHPX-XLNRJJMWSA-N	1	0	461.566	4.519	40	10		JJCBRO
Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1cc(Cl)ccc1O	ZINC000223218364	569903878	/nfs/dbraw/zinc/90/38/78/569903878.db2.gz	LIFMPUICTVVHAM-DNQXCXABSA-N	1	0	484.069	4.772	40	10		JJCBRO
Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1cccc(F)c1	ZINC000223225374	569904061	/nfs/dbraw/zinc/90/40/61/569904061.db2.gz	VREOFFMBFIEJJX-BJKOFHAPSA-N	1	0	451.615	4.552	40	10		JJCBRO
Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1ccc(F)cc1	ZINC000223225660	569904063	/nfs/dbraw/zinc/90/40/63/569904063.db2.gz	HAVQULGXEOSXRX-ZEQRLZLVSA-N	1	0	451.615	4.552	40	10		JJCBRO
CCN(CC)c1ccc(-n2c(C)cc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CC[NH+](C)C)c2C)cc1	ZINC000223271138	569905646	/nfs/dbraw/zinc/90/56/46/569905646.db2.gz	XISKFBREWHZWCN-SXOMAYOGSA-N	1	0	490.721	4.869	40	10		JJCBRO
Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1c(C)cc(C)cc1C	ZINC000223273231	569905735	/nfs/dbraw/zinc/90/57/35/569905735.db2.gz	MZPHMQCIJLTOEI-AHWVRZQESA-N	1	0	461.679	4.949	40	10		JJCBRO
COc1ccc(Cl)cc1-n1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c1C	ZINC000223274733	569905803	/nfs/dbraw/zinc/90/58/03/569905803.db2.gz	XOKSXTPFCNZVAP-ZEQRLZLVSA-N	1	0	484.069	4.685	40	10		JJCBRO
COc1ccc(Cl)cc1-n1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c1C	ZINC000223274628	569905845	/nfs/dbraw/zinc/90/58/45/569905845.db2.gz	XOKSXTPFCNZVAP-RPWUZVMVSA-N	1	0	484.069	4.685	40	10		JJCBRO
C=C1[NH+]=C(SCC(=O)Nc2ccc(C)cc2C)N[C@@H](c2ccc(N(C)C)cc2)C1C(=O)OCC	ZINC000408993168	570094659	/nfs/dbraw/zinc/09/46/59/570094659.db2.gz	VNSCQRNXNMJKHZ-DEOSSOPVSA-N	1	0	480.634	4.579	40	10		JJCBRO
CCc1ccc(-n2c(C)cc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCC[NH+](C)C)c2C)cc1	ZINC000223224860	569904025	/nfs/dbraw/zinc/90/40/25/569904025.db2.gz	TVGVSWYXVLUCEU-IZZNHLLZSA-N	1	0	461.679	4.976	40	10		JJCBRO
Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1ccc(F)cc1	ZINC000223225550	569904077	/nfs/dbraw/zinc/90/40/77/569904077.db2.gz	HAVQULGXEOSXRX-RPWUZVMVSA-N	1	0	451.615	4.552	40	10		JJCBRO
Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1ccc(Cl)cc1	ZINC000223268253	569905503	/nfs/dbraw/zinc/90/55/03/569905503.db2.gz	GFRQNKGNJHMKSU-XZOQPEGZSA-N	1	0	454.043	4.677	40	10		JJCBRO
CCc1cccc(C)c1-n1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c1C	ZINC000223275183	569905823	/nfs/dbraw/zinc/90/58/23/569905823.db2.gz	PHZHVEVHIRAHGX-AZGAKELHSA-N	1	0	461.679	4.894	40	10		JJCBRO
COc1ccc(N2CC[NH+](C[C@@H](O)COCCOc3ccc(C(C)(C)C)cc3C(C)(C)C)CC2)cc1	ZINC000226070560	570035690	/nfs/dbraw/zinc/03/56/90/570035690.db2.gz	YMYRILHMRHAWCZ-RUZDIDTESA-N	1	0	498.708	4.869	40	10		JJCBRO
C=C1[NH+]=C(SCc2cc(OC)ccc2OC)N[C@@H](c2ccc(N(C)C)cc2)C1C(=O)OCC	ZINC000408986302	570092365	/nfs/dbraw/zinc/09/23/65/570092365.db2.gz	BRIPVHWUURQPKQ-QHCPKHFHSA-N	1	0	469.607	4.541	40	10		JJCBRO
C=C1[NH+]=C(SCC(=O)Nc2cc(C)ccc2C)N[C@H](c2ccc(N(C)C)cc2)C1C(=O)OCC	ZINC000408988492	570093282	/nfs/dbraw/zinc/09/32/82/570093282.db2.gz	ICHPRFYLYRTAKF-XMMPIXPASA-N	1	0	480.634	4.579	40	10		JJCBRO
O=C([C@H]1CCC[N@@H+](Cc2cc(Br)ccc2O)C1)N1CCC(Cc2ccccc2)CC1	ZINC000001458385	194123930	/nfs/dbraw/zinc/12/39/30/194123930.db2.gz	ZRGNWLOYBVFDOS-NRFANRHFSA-N	1	0	471.439	4.848	40	10		JJCBRO
CC[NH+](CC)CCOC(=O)[C@H](c1ccccc1)C1(c2ccccc2)C(=O)c2ccccc2C1=O	ZINC000016693699	520692593	/nfs/dbraw/zinc/69/25/93/520692593.db2.gz	JVPKEALHIJEPMX-VWLOTQADSA-N	1	0	455.554	4.672	40	10		JJCBRO
COc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)C(=O)C2=C(C)NC2CC(C)(C)[NH2+]C(C)(C)C2)cc1	ZINC000020288675	555758388	/nfs/dbraw/zinc/75/83/88/555758388.db2.gz	ZCSPWXDVKAQKQU-QJOMJCCJSA-N	1	0	491.592	4.527	40	10		JJCBRO
CCc1ccccc1-n1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c1C	ZINC000223224480	569904032	/nfs/dbraw/zinc/90/40/32/569904032.db2.gz	JOUBCGUTXDBIGG-CLJLJLNGSA-N	1	0	461.679	4.976	40	10		JJCBRO
Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1ccccc1F	ZINC000223225180	569904076	/nfs/dbraw/zinc/90/40/76/569904076.db2.gz	JATQTSBZUHORLA-ZEQRLZLVSA-N	1	0	451.615	4.552	40	10		JJCBRO
Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1ccc(F)cc1	ZINC000223225605	569904088	/nfs/dbraw/zinc/90/40/88/569904088.db2.gz	HAVQULGXEOSXRX-BJKOFHAPSA-N	1	0	451.615	4.552	40	10		JJCBRO
Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1ccc(Cl)cc1	ZINC000223268307	569905494	/nfs/dbraw/zinc/90/54/94/569905494.db2.gz	GFRQNKGNJHMKSU-GOTSBHOMSA-N	1	0	454.043	4.677	40	10		JJCBRO
Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1cccc(Br)c1	ZINC000223268797	569905511	/nfs/dbraw/zinc/90/55/11/569905511.db2.gz	MHCLETPHLGCGRL-GOTSBHOMSA-N	1	0	498.494	4.786	40	10		JJCBRO
Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1ccc(Br)cc1	ZINC000223268877	569905532	/nfs/dbraw/zinc/90/55/32/569905532.db2.gz	LHIAJFHODHJZJH-DHIUTWEWSA-N	1	0	498.494	4.786	40	10		JJCBRO
CCN(CC)c1ccc(-n2c(C)cc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CC[NH+](C)C)c2C)cc1	ZINC000223271196	569905615	/nfs/dbraw/zinc/90/56/15/569905615.db2.gz	XISKFBREWHZWCN-RRPNLBNLSA-N	1	0	490.721	4.869	40	10		JJCBRO
Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1cc(Cl)ccc1C	ZINC000223274142	569905737	/nfs/dbraw/zinc/90/57/37/569905737.db2.gz	XMPMJVIHFWRPNK-RPWUZVMVSA-N	1	0	468.070	4.985	40	10		JJCBRO
Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1cc(Cl)ccc1C	ZINC000223274196	569905779	/nfs/dbraw/zinc/90/57/79/569905779.db2.gz	XMPMJVIHFWRPNK-BJKOFHAPSA-N	1	0	468.070	4.985	40	10		JJCBRO
O=C1[C@@H]2CCC[C@H]1[C@H](c1cc(Br)ccc1O)[NH2+][C@H]2c1cc(Br)ccc1O	ZINC000036085641	527109022	/nfs/dbraw/zinc/10/90/22/527109022.db2.gz	BNLUROIUVWWAIF-JSVGYJQLSA-N	1	0	481.184	4.994	40	10		JJCBRO
Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1cc(Cl)ccc1O	ZINC000223218485	569903885	/nfs/dbraw/zinc/90/38/85/569903885.db2.gz	LIFMPUICTVVHAM-BJKOFHAPSA-N	1	0	484.069	4.772	40	10		JJCBRO
Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1ccccc1Cl	ZINC000223267627	569905400	/nfs/dbraw/zinc/90/54/00/569905400.db2.gz	JSKSLFKOPJVFFI-DHIUTWEWSA-N	1	0	454.043	4.677	40	10		JJCBRO
Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1ccccc1Cl	ZINC000223267818	569905462	/nfs/dbraw/zinc/90/54/62/569905462.db2.gz	JSKSLFKOPJVFFI-GOTSBHOMSA-N	1	0	454.043	4.677	40	10		JJCBRO
Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1c(C)cc(C)cc1C	ZINC000223273107	569905768	/nfs/dbraw/zinc/90/57/68/569905768.db2.gz	MZPHMQCIJLTOEI-RSXGOPAZSA-N	1	0	461.679	4.949	40	10		JJCBRO
Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1cc(Cl)ccc1C	ZINC000223274246	569905842	/nfs/dbraw/zinc/90/58/42/569905842.db2.gz	XMPMJVIHFWRPNK-ZEQRLZLVSA-N	1	0	468.070	4.985	40	10		JJCBRO
COc1ccc(N2CC[NH+](C[C@@H](O)COCCOc3ccc(C(C)(C)CC(C)(C)C)cc3)CC2)cc1	ZINC000226069849	570035532	/nfs/dbraw/zinc/03/55/32/570035532.db2.gz	SFGZZUFFYQCPGT-AREMUKBSSA-N	1	0	498.708	4.988	40	10		JJCBRO
C=C1[NH+]=C(SCC(=O)Nc2ccc(C)c(C)c2)N[C@H](c2ccc(N(C)C)cc2)C1C(=O)OCC	ZINC000408993926	570094958	/nfs/dbraw/zinc/09/49/58/570094958.db2.gz	XOCVHBIKHUEFEB-XMMPIXPASA-N	1	0	480.634	4.579	40	10		JJCBRO
CC1=CC(C)(C)N(C)c2cc(Cl)c([C@@H]3[C@H](c4ccccn4)NC(=S)N3CC[NH+](C)C)cc21	ZINC000260922692	570164417	/nfs/dbraw/zinc/16/44/17/570164417.db2.gz	RDILUQOAZKOMTE-XZOQPEGZSA-N	1	0	470.086	4.901	40	10		JJCBRO
COc1ccc(N2CCN([C@H](c3ccc(C)cc3)[C@H](O)C(=O)c3c[nH]c4ccccc34)CC2)cc1	ZINC000101014137	569779266	/nfs/dbraw/zinc/77/92/66/569779266.db2.gz	QAOANJVZEKVGFE-PXJZQJOASA-N	1	0	469.585	4.592	40	10		JJCBRO
CCc1ccccc1-n1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c1C	ZINC000223224660	569904021	/nfs/dbraw/zinc/90/40/21/569904021.db2.gz	JOUBCGUTXDBIGG-UIOOFZCWSA-N	1	0	461.679	4.976	40	10		JJCBRO
Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1cccc(Cl)c1	ZINC000223268055	569905480	/nfs/dbraw/zinc/90/54/80/569905480.db2.gz	CFGYSZCZHLOMNR-GOTSBHOMSA-N	1	0	454.043	4.677	40	10		JJCBRO
Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1ccccc1Br	ZINC000223268550	569905483	/nfs/dbraw/zinc/90/54/83/569905483.db2.gz	LAZCNQOUNRBHJL-GOTSBHOMSA-N	1	0	498.494	4.786	40	10		JJCBRO
Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1ccc(Br)cc1	ZINC000223268939	569905518	/nfs/dbraw/zinc/90/55/18/569905518.db2.gz	LHIAJFHODHJZJH-PKTZIBPZSA-N	1	0	498.494	4.786	40	10		JJCBRO
CCN(CC)c1ccc(-n2c(C)cc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CC[NH+](C)C)c2C)cc1	ZINC000223271091	569905642	/nfs/dbraw/zinc/90/56/42/569905642.db2.gz	XISKFBREWHZWCN-KAYWLYCHSA-N	1	0	490.721	4.869	40	10		JJCBRO
Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1cccc(Cl)c1C	ZINC000223273508	569905746	/nfs/dbraw/zinc/90/57/46/569905746.db2.gz	VEQNQVJEFFCUKW-ZEQRLZLVSA-N	1	0	468.070	4.985	40	10		JJCBRO
C=C1[NH+]=C(SCc2cc(OC)ccc2OC)N[C@H](c2ccc(N(C)C)cc2)C1C(=O)OCC	ZINC000408986017	570092398	/nfs/dbraw/zinc/09/23/98/570092398.db2.gz	BRIPVHWUURQPKQ-HSZRJFAPSA-N	1	0	469.607	4.541	40	10		JJCBRO
C=C1[NH+]=C(SCC(=O)Nc2cc(C)cc(C)c2)N[C@H](c2ccc(N(C)C)cc2)C1C(=O)OCC	ZINC000408992242	570094337	/nfs/dbraw/zinc/09/43/37/570094337.db2.gz	SNQDBHFBNHGJSE-XMMPIXPASA-N	1	0	480.634	4.579	40	10		JJCBRO
Cc1ccc(O)c(C[N@@H+]2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCOCC3)C2)c1	ZINC000257230430	570117094	/nfs/dbraw/zinc/11/70/94/570117094.db2.gz	GCHCLRWEYSZBBQ-HHHXNRCGSA-N	1	0	487.040	4.573	40	10		JJCBRO
Cc1ccc(O)c(C[N@@H+]2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCOCC3)C2)c1	ZINC000257230431	570117117	/nfs/dbraw/zinc/11/71/17/570117117.db2.gz	GCHCLRWEYSZBBQ-MHZLTWQESA-N	1	0	487.040	4.573	40	10		JJCBRO
[NH3+]CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc32)cc1	ZINC000005008949	194402676	/nfs/dbraw/zinc/40/26/76/194402676.db2.gz	PZZPYVLVIGPZFU-UHFFFAOYSA-N	1	0	465.535	4.520	40	10		JJCBRO
COc1ccc(N2CCN(C(=O)[C@H]3CCC[N@H+](Cc4c(Cl)cccc4Cl)C3)CC2)cc1	ZINC000038851139	569808875	/nfs/dbraw/zinc/80/88/75/569808875.db2.gz	CQHAWPFLQJJECR-SFHVURJKSA-N	1	0	462.421	4.563	40	10		JJCBRO
CCc1ccc(-n2c(C)cc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCC[NH+](C)C)c2C)cc1	ZINC000223224804	569904044	/nfs/dbraw/zinc/90/40/44/569904044.db2.gz	TVGVSWYXVLUCEU-FTJBHMTQSA-N	1	0	461.679	4.976	40	10		JJCBRO
CCc1ccc(-n2c(C)cc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCC[NH+](C)C)c2C)cc1	ZINC000223224920	569904052	/nfs/dbraw/zinc/90/40/52/569904052.db2.gz	TVGVSWYXVLUCEU-UIOOFZCWSA-N	1	0	461.679	4.976	40	10		JJCBRO
CCc1ccc(-n2c(C)cc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCC[NH+](C)C)c2C)cc1	ZINC000223224744	569904056	/nfs/dbraw/zinc/90/40/56/569904056.db2.gz	TVGVSWYXVLUCEU-CLJLJLNGSA-N	1	0	461.679	4.976	40	10		JJCBRO
Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1ccc(F)cc1	ZINC000223225504	569904079	/nfs/dbraw/zinc/90/40/79/569904079.db2.gz	HAVQULGXEOSXRX-DNQXCXABSA-N	1	0	451.615	4.552	40	10		JJCBRO
Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1cccc(F)c1	ZINC000223225263	569904100	/nfs/dbraw/zinc/90/41/00/569904100.db2.gz	VREOFFMBFIEJJX-DNQXCXABSA-N	1	0	451.615	4.552	40	10		JJCBRO
Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1ccccc1Cl	ZINC000223267692	569905403	/nfs/dbraw/zinc/90/54/03/569905403.db2.gz	JSKSLFKOPJVFFI-PKTZIBPZSA-N	1	0	454.043	4.677	40	10		JJCBRO
Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1cccc(Br)c1	ZINC000223268636	569905474	/nfs/dbraw/zinc/90/54/74/569905474.db2.gz	MHCLETPHLGCGRL-DHIUTWEWSA-N	1	0	498.494	4.786	40	10		JJCBRO
CCN(CC)c1ccc(-n2c(C)cc([C@H]3[C@H](c4ccccn4)NC(=S)N3CC[NH+](C)C)c2C)cc1	ZINC000223271252	569905638	/nfs/dbraw/zinc/90/56/38/569905638.db2.gz	XISKFBREWHZWCN-SVBPBHIXSA-N	1	0	490.721	4.869	40	10		JJCBRO
COc1ccc(N2CCN(C(=O)[C@H]3CCC[N@H+](Cc4ccc(Cl)cc4Cl)C3)CC2)cc1	ZINC000038851131	569808891	/nfs/dbraw/zinc/80/88/91/569808891.db2.gz	HUTSMSLLYQXAPQ-IBGZPJMESA-N	1	0	462.421	4.563	40	10		JJCBRO
Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1ccc(Br)cc1	ZINC000223269050	569905478	/nfs/dbraw/zinc/90/54/78/569905478.db2.gz	LHIAJFHODHJZJH-GOTSBHOMSA-N	1	0	498.494	4.786	40	10		JJCBRO
Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1ccc(Cl)cc1	ZINC000223268140	569905488	/nfs/dbraw/zinc/90/54/88/569905488.db2.gz	GFRQNKGNJHMKSU-DHIUTWEWSA-N	1	0	454.043	4.677	40	10		JJCBRO
Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1ccc(Br)cc1	ZINC000223268994	569905492	/nfs/dbraw/zinc/90/54/92/569905492.db2.gz	LHIAJFHODHJZJH-XZOQPEGZSA-N	1	0	498.494	4.786	40	10		JJCBRO
CCc1cccc(C)c1-n1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c1C	ZINC000223275119	569905821	/nfs/dbraw/zinc/90/58/21/569905821.db2.gz	PHZHVEVHIRAHGX-RSXGOPAZSA-N	1	0	461.679	4.894	40	10		JJCBRO
CCc1cccc(C)c1-n1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c1C	ZINC000223275233	569905836	/nfs/dbraw/zinc/90/58/36/569905836.db2.gz	PHZHVEVHIRAHGX-AHWVRZQESA-N	1	0	461.679	4.894	40	10		JJCBRO
C=C1[NH+]=C(SCC(=O)Nc2ccc(Cl)cc2)N[C@@H](c2ccc(N(C)C)cc2)C1C(=O)OCC	ZINC000408987242	570092815	/nfs/dbraw/zinc/09/28/15/570092815.db2.gz	FHOOFXNFSTYSHE-QFIPXVFZSA-N	1	0	487.025	4.615	40	10		JJCBRO
C=C1[NH+]=C(SCC(=O)Nc2ccc(Cl)cc2)N[C@H](c2ccc(N(C)C)cc2)C1C(=O)OCC	ZINC000408987241	570092863	/nfs/dbraw/zinc/09/28/63/570092863.db2.gz	FHOOFXNFSTYSHE-JOCHJYFZSA-N	1	0	487.025	4.615	40	10		JJCBRO
C=C1[NH+]=C(SCC(=O)Nc2cc(C)cc(C)c2)N[C@@H](c2ccc(N(C)C)cc2)C1C(=O)OCC	ZINC000408992241	570094352	/nfs/dbraw/zinc/09/43/52/570094352.db2.gz	SNQDBHFBNHGJSE-DEOSSOPVSA-N	1	0	480.634	4.579	40	10		JJCBRO
O=C([C@@H]1CCC[N@@H+](Cc2cc(Br)ccc2O)C1)N1CCC(Cc2ccccc2)CC1	ZINC000001458386	194123824	/nfs/dbraw/zinc/12/38/24/194123824.db2.gz	ZRGNWLOYBVFDOS-OAQYLSRUSA-N	1	0	471.439	4.848	40	10		JJCBRO
CN(C)c1ccc(C[NH2+][C@H]2CC(C)(C)[C@@H]3C[C@@](C)(O)CC[C@]23CCC(=O)NCc2cccnc2)cc1	ZINC000012491000	522211628	/nfs/dbraw/zinc/21/16/28/522211628.db2.gz	ZMBNSMGNAGOMJJ-ATACATFBSA-N	1	0	492.708	4.670	40	10	biogenic,in-vitro	JJCBRO
COc1ccc(C2=NN(c3ccc(F)cc3)C(=O)C2=C(C)NC2CC(C)(C)[NH2+]C(C)(C)C2)cc1	ZINC000020288670	555758407	/nfs/dbraw/zinc/75/84/07/555758407.db2.gz	KVLHERPZYLMRSB-QJOMJCCJSA-N	1	0	464.585	4.758	40	10		JJCBRO
COc1ccc(N2CCN(C(=O)[C@@H]3CCC[N@H+](Cc4ccc(Cl)cc4Cl)C3)CC2)cc1	ZINC000038851128	569808896	/nfs/dbraw/zinc/80/88/96/569808896.db2.gz	HUTSMSLLYQXAPQ-LJQANCHMSA-N	1	0	462.421	4.563	40	10		JJCBRO
CCc1ccccc1-n1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c1C	ZINC000223224549	569904040	/nfs/dbraw/zinc/90/40/40/569904040.db2.gz	JOUBCGUTXDBIGG-FTJBHMTQSA-N	1	0	461.679	4.976	40	10		JJCBRO
Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1ccccc1Br	ZINC000223268506	569905535	/nfs/dbraw/zinc/90/55/35/569905535.db2.gz	LAZCNQOUNRBHJL-XZOQPEGZSA-N	1	0	498.494	4.786	40	10		JJCBRO
O=[N+]([O-])c1cc([C@H]2OCCCN2Cc2ccccc2)ccc1N1CC[NH+](Cc2ccccc2)CC1	ZINC000059489926	569605808	/nfs/dbraw/zinc/60/58/08/569605808.db2.gz	TVTUAZBJUZZSAD-MUUNZHRXSA-N	1	0	472.589	4.838	40	10		JJCBRO
O=[N+]([O-])c1cc([C@@H]2OCCCN2Cc2ccccc2)ccc1N1CC[NH+](Cc2ccccc2)CC1	ZINC000059489927	569605895	/nfs/dbraw/zinc/60/58/95/569605895.db2.gz	TVTUAZBJUZZSAD-NDEPHWFRSA-N	1	0	472.589	4.838	40	10		JJCBRO
C[C@@H]1C(=O)[C@@H](C)[C@@H](c2cc(Br)ccc2O)[NH2+][C@H]1c1cc(Br)ccc1O	ZINC000033932722	569637948	/nfs/dbraw/zinc/63/79/48/569637948.db2.gz	OABITYYYJTZDBK-LXQUVBGXSA-N	1	0	469.173	4.850	40	10		JJCBRO
COc1ccc(N2CCN(C(=O)[C@@H]3CCC[N@H+](Cc4c(Cl)cccc4Cl)C3)CC2)cc1	ZINC000038851137	569808878	/nfs/dbraw/zinc/80/88/78/569808878.db2.gz	CQHAWPFLQJJECR-GOSISDBHSA-N	1	0	462.421	4.563	40	10		JJCBRO
Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1cc(Cl)ccc1O	ZINC000223218425	569903873	/nfs/dbraw/zinc/90/38/73/569903873.db2.gz	LIFMPUICTVVHAM-RPWUZVMVSA-N	1	0	484.069	4.772	40	10		JJCBRO
CCc1ccccc1-n1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c1C	ZINC000223224604	569904031	/nfs/dbraw/zinc/90/40/31/569904031.db2.gz	JOUBCGUTXDBIGG-IZZNHLLZSA-N	1	0	461.679	4.976	40	10		JJCBRO
Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1cccc(Br)c1	ZINC000223268751	569905507	/nfs/dbraw/zinc/90/55/07/569905507.db2.gz	MHCLETPHLGCGRL-XZOQPEGZSA-N	1	0	498.494	4.786	40	10		JJCBRO
C=C1[NH+]=C(SCC(=O)Nc2cc(C)ccc2C)N[C@@H](c2ccc(N(C)C)cc2)C1C(=O)OCC	ZINC000408988487	570093273	/nfs/dbraw/zinc/09/32/73/570093273.db2.gz	ICHPRFYLYRTAKF-DEOSSOPVSA-N	1	0	480.634	4.579	40	10		JJCBRO
C=C1[NH+]=C(SCC(=O)Nc2ccc(C)c(C)c2)N[C@@H](c2ccc(N(C)C)cc2)C1C(=O)OCC	ZINC000408993924	570095048	/nfs/dbraw/zinc/09/50/48/570095048.db2.gz	XOCVHBIKHUEFEB-DEOSSOPVSA-N	1	0	480.634	4.579	40	10		JJCBRO
C[C@H]1C(=O)[C@H](C)[C@@H](c2cc(Br)ccc2O)[NH2+][C@H]1c1cc(Br)ccc1O	ZINC000013151433	555358760	/nfs/dbraw/zinc/35/87/60/555358760.db2.gz	OABITYYYJTZDBK-BLPKXUGASA-N	1	0	469.173	4.850	40	10		JJCBRO
Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1ccccc1F	ZINC000223225125	569904017	/nfs/dbraw/zinc/90/40/17/569904017.db2.gz	JATQTSBZUHORLA-BJKOFHAPSA-N	1	0	451.615	4.552	40	10		JJCBRO
Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1cccc(Cl)c1	ZINC000223267947	569905514	/nfs/dbraw/zinc/90/55/14/569905514.db2.gz	CFGYSZCZHLOMNR-PKTZIBPZSA-N	1	0	454.043	4.677	40	10		JJCBRO
Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1cc(Cl)ccc1C	ZINC000223274091	569905754	/nfs/dbraw/zinc/90/57/54/569905754.db2.gz	XMPMJVIHFWRPNK-DNQXCXABSA-N	1	0	468.070	4.985	40	10		JJCBRO
Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1cccc(Cl)c1C	ZINC000223273324	569905761	/nfs/dbraw/zinc/90/57/61/569905761.db2.gz	VEQNQVJEFFCUKW-DNQXCXABSA-N	1	0	468.070	4.985	40	10		JJCBRO
CCc1cccc(C)c1-n1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c1C	ZINC000223275063	569905840	/nfs/dbraw/zinc/90/58/40/569905840.db2.gz	PHZHVEVHIRAHGX-AOYPEHQESA-N	1	0	461.679	4.894	40	10		JJCBRO
COc1ccc(N2CC[NH+](C[C@H](O)COCCOc3ccc(C(C)(C)CC(C)(C)C)cc3)CC2)cc1	ZINC000226069857	570035569	/nfs/dbraw/zinc/03/55/69/570035569.db2.gz	SFGZZUFFYQCPGT-SANMLTNESA-N	1	0	498.708	4.988	40	10		JJCBRO
CC1=CC(C)(C)N(C)c2cc(Cl)c([C@H]3[C@@H](c4ccccn4)NC(=S)N3CC[NH+](C)C)cc21	ZINC000260922689	570164398	/nfs/dbraw/zinc/16/43/98/570164398.db2.gz	RDILUQOAZKOMTE-PKTZIBPZSA-N	1	0	470.086	4.901	40	10		JJCBRO
CC[NH+](CC)CCOC(=O)[C@@H](c1ccccc1)C1(c2ccccc2)C(=O)c2ccccc2C1=O	ZINC000016693697	520692354	/nfs/dbraw/zinc/69/23/54/520692354.db2.gz	JVPKEALHIJEPMX-RUZDIDTESA-N	1	0	455.554	4.672	40	10		JJCBRO
C[C@@H]1C(=O)[C@@H](C)[C@@H](c2cc(Br)ccc2O)[NH2+][C@@H]1c1cc(Br)ccc1O	ZINC000033932726	526208076	/nfs/dbraw/zinc/20/80/76/526208076.db2.gz	OABITYYYJTZDBK-IDFFQHIHSA-N	1	0	469.173	4.850	40	10		JJCBRO
Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1cccc(F)c1	ZINC000223225317	569904089	/nfs/dbraw/zinc/90/40/89/569904089.db2.gz	VREOFFMBFIEJJX-RPWUZVMVSA-N	1	0	451.615	4.552	40	10		JJCBRO
Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1cccc(Cl)c1	ZINC000223268003	569905465	/nfs/dbraw/zinc/90/54/65/569905465.db2.gz	CFGYSZCZHLOMNR-XZOQPEGZSA-N	1	0	454.043	4.677	40	10		JJCBRO
Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1cccc(Br)c1	ZINC000223268684	569905472	/nfs/dbraw/zinc/90/54/72/569905472.db2.gz	MHCLETPHLGCGRL-PKTZIBPZSA-N	1	0	498.494	4.786	40	10		JJCBRO
Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1cccc(Cl)c1C	ZINC000223273382	569905777	/nfs/dbraw/zinc/90/57/77/569905777.db2.gz	VEQNQVJEFFCUKW-RPWUZVMVSA-N	1	0	468.070	4.985	40	10		JJCBRO
C=C1[NH+]=C(SCC(=O)Nc2c(C)cccc2C)N[C@H](c2ccc(N(C)C)cc2)C1C(=O)OCC	ZINC000408990644	570094001	/nfs/dbraw/zinc/09/40/01/570094001.db2.gz	OIJUDBJYJXSELQ-XMMPIXPASA-N	1	0	480.634	4.579	40	10		JJCBRO
CC1=CC(C)(C)N(C)c2cc(Cl)c([C@H]3[C@H](c4ccccn4)NC(=S)N3CC[NH+](C)C)cc21	ZINC000260922686	570164427	/nfs/dbraw/zinc/16/44/27/570164427.db2.gz	RDILUQOAZKOMTE-GOTSBHOMSA-N	1	0	470.086	4.901	40	10		JJCBRO
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H]([N@H+](C)Cc1ccccc1O)CC2	ZINC000002018257	194156212	/nfs/dbraw/zinc/15/62/12/194156212.db2.gz	SOFSXTKPGSIDCI-NRFANRHFSA-N	1	0	477.557	4.573	40	10	biogenic	JJCBRO
O=C1[C@@H]2CCC[C@H]1[C@H](c1cc(Br)ccc1O)[NH2+][C@@H]2c1cc(Br)ccc1O	ZINC000043705246	527109549	/nfs/dbraw/zinc/10/95/49/527109549.db2.gz	BNLUROIUVWWAIF-FUOYASODSA-N	1	0	481.184	4.994	40	10		JJCBRO
CCN(CC)c1ccc([C@H]2[C@@H]3CCCC[C@]3(O)CC[N@@H+]2CC(=O)Nc2ccc(OC)cc2)cc1	ZINC000002423791	554199884	/nfs/dbraw/zinc/19/98/84/554199884.db2.gz	ATAIQLAAFSDANW-MYKRZTLLSA-N	1	0	465.638	4.848	40	10		JJCBRO
O=c1c(-c2ccc(OC(F)(F)F)cc2)ccc2n1C[C@H]1C[C@@H]2C[N@H+](Cc2ccccc2O)C1	ZINC000005415050	554490703	/nfs/dbraw/zinc/49/07/03/554490703.db2.gz	WXRICKVTFSKTBP-QFBILLFUSA-N	1	0	456.464	4.739	40	10	biogenic,in-vitro	JJCBRO
Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC[NH+](C)C)c(C)n1-c1cc(Cl)ccc1O	ZINC000223218547	569903868	/nfs/dbraw/zinc/90/38/68/569903868.db2.gz	LIFMPUICTVVHAM-ZEQRLZLVSA-N	1	0	484.069	4.772	40	10		JJCBRO
Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1ccc(Cl)cc1	ZINC000223268193	569905501	/nfs/dbraw/zinc/90/55/01/569905501.db2.gz	GFRQNKGNJHMKSU-PKTZIBPZSA-N	1	0	454.043	4.677	40	10		JJCBRO
C=C1[NH+]=C(SCC(=O)Nc2ccc(C)cc2C)N[C@H](c2ccc(N(C)C)cc2)C1C(=O)OCC	ZINC000408993171	570094690	/nfs/dbraw/zinc/09/46/90/570094690.db2.gz	VNSCQRNXNMJKHZ-XMMPIXPASA-N	1	0	480.634	4.579	40	10		JJCBRO
O=C1[C@@H]2CCC[C@H]1[C@@H](c1cc(Br)ccc1O)[NH2+][C@@H]2c1cc(Br)ccc1O	ZINC000043705248	527109126	/nfs/dbraw/zinc/10/91/26/527109126.db2.gz	BNLUROIUVWWAIF-ATNYCFDYSA-N	1	0	481.184	4.994	40	10		JJCBRO
CCN(CC)c1ccc([C@H]2[C@H]3CCCC[C@]3(O)CC[N@@H+]2CC(=O)Nc2ccc(OC)cc2)cc1	ZINC000009089905	554890605	/nfs/dbraw/zinc/89/06/05/554890605.db2.gz	ATAIQLAAFSDANW-PKXQUSJVSA-N	1	0	465.638	4.848	40	10		JJCBRO
CC1=CC(C)(C)N(C)c2cc(Cl)c([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CC[NH+](C)C)cc21	ZINC000223256393	569905153	/nfs/dbraw/zinc/90/51/53/569905153.db2.gz	RDILUQOAZKOMTE-DHIUTWEWSA-N	1	0	470.086	4.901	40	10		JJCBRO
Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1cccc(Cl)c1	ZINC000223267904	569905408	/nfs/dbraw/zinc/90/54/08/569905408.db2.gz	CFGYSZCZHLOMNR-DHIUTWEWSA-N	1	0	454.043	4.677	40	10		JJCBRO
Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC[NH+](C)C)c(C)n1-c1c(C)cc(C)cc1C	ZINC000223273181	569905764	/nfs/dbraw/zinc/90/57/64/569905764.db2.gz	MZPHMQCIJLTOEI-AZGAKELHSA-N	1	0	461.679	4.949	40	10		JJCBRO