smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)CN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(Cc1ccc3c(c1)CCCN3C)CC2	ZINC000014751610	519719409	/nfs/dbraw/zinc/71/94/09/519719409.db2.gz	FIIHPGUYTVSGIK-UHFFFAOYSA-N	0	3	475.637	3.919	50	10		JHCAHN
COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)C(C(=O)c2ccccn2)[C@@]12c1ccccc1NC2=O	ZINC000043729133	525510710	/nfs/dbraw/zinc/51/07/10/525510710.db2.gz	LZBVGPLDMASHQE-WWQFTLRMSA-N	0	3	465.509	3.652	50	10		JHCAHN
CN(C)c1ccc(CN2CCCN(c3ccc(NC(=O)COc4ccccc4)cn3)CC2)cc1	ZINC000034681975	569643753	/nfs/dbraw/zinc/64/37/53/569643753.db2.gz	UPLGDCHYYGSNKM-UHFFFAOYSA-N	0	3	459.594	3.877	50	10		JHCAHN
COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)C(=C([O-])c2ccccn2)[C@@]12C(=O)Nc1ccccc12	ZINC000245311063	570063395	/nfs/dbraw/zinc/06/33/95/570063395.db2.gz	LZBVGPLDMASHQE-FQJHJXCSSA-N	0	3	465.509	3.652	50	10		JHCAHN
COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)C(C(=O)c2ccccn2)[C@]12c1ccccc1NC2=O	ZINC000245311063	570063396	/nfs/dbraw/zinc/06/33/96/570063396.db2.gz	LZBVGPLDMASHQE-FQJHJXCSSA-N	0	3	465.509	3.652	50	10		JHCAHN
Cc1cc(C(=O)[C@H](C)NCCc2ccc(S(N)(=O)=O)cc2)c(C)n1-c1ccc(OC(F)F)cc1	ZINC000003440650	194325241	/nfs/dbraw/zinc/32/52/41/194325241.db2.gz	FYXPTJWBSBCGSN-INIZCTEOSA-N	0	3	491.560	3.746	50	10		JHCAHN
COc1ccc([O-])c(C[N@@H+]2CCC[C@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)c1	ZINC000012206348	524741055	/nfs/dbraw/zinc/74/10/55/524741055.db2.gz	DPOKSJUQTRFKED-HSZRJFAPSA-N	0	3	451.611	3.737	50	10		JHCAHN
COc1ccc([O-])c(C[N@H+]2CCC[C@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)c1	ZINC000012206348	524741061	/nfs/dbraw/zinc/74/10/61/524741061.db2.gz	DPOKSJUQTRFKED-HSZRJFAPSA-N	0	3	451.611	3.737	50	10		JHCAHN
COc1ccc(CCN2C(=O)N(CC(C)C)C(=O)C23CC[NH+](Cc2ccccc2[O-])CC3)cc1	ZINC000014532432	555820299	/nfs/dbraw/zinc/82/02/99/555820299.db2.gz	XKXCCOCMUXBULE-UHFFFAOYSA-N	0	3	465.594	3.898	50	10		JHCAHN
CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc1	ZINC000018205615	556309760	/nfs/dbraw/zinc/30/97/60/556309760.db2.gz	CDYCBOBSXDNMEZ-ZRBLBEILSA-N	0	3	458.474	3.712	50	10		JHCAHN
CO[C@]12C[C@@H](COC(=O)c3cncc(Br)c3)CN(C)[C@@H]1Cc1cn(C)c3cccc2c13	ZINC000003873817	194365831	/nfs/dbraw/zinc/36/58/31/194365831.db2.gz	YSEXMKHXIOCEJA-FVFQAYNVSA-N	0	3	484.394	3.911	50	10	world	JHCAHN
O=C1N[C@](c2ccccn2)(C2CC[NH+](Cc3ccccc3[O-])CC2)C(=O)N1CCc1cccs1	ZINC000011910717	555858321	/nfs/dbraw/zinc/85/83/21/555858321.db2.gz	FOHZSLONNWNJJZ-SANMLTNESA-N	0	3	476.602	3.751	50	10		JHCAHN
CCN(CC)c1ccc(CN2CCc3nnc([C@@H](C)NC(=O)CCc4ccccc4)n3CC2)cc1	ZINC000023337957	556047232	/nfs/dbraw/zinc/04/72/32/556047232.db2.gz	GUIFLZCICLUFTO-JOCHJYFZSA-N	0	3	474.653	3.993	50	10		JHCAHN
CCOc1cccc(C[NH+]2CCC(C(=O)N3CCN(c4ccccc4OCC)CC3)CC2)c1[O-]	ZINC000009246836	521336026	/nfs/dbraw/zinc/33/60/26/521336026.db2.gz	PQHCRQLIQDNMDF-UHFFFAOYSA-N	0	3	467.610	3.750	50	10		JHCAHN
CN(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc1	ZINC000002213818	554096783	/nfs/dbraw/zinc/09/67/83/554096783.db2.gz	CDYCBOBSXDNMEZ-ZLNRFVROSA-N	0	3	458.474	3.712	50	10		JHCAHN
C[NH+]1CCC2(CC1)N=C(c1ccc3c(c1)OCO3)C[C@@H](c1cc(Br)ccc1[O-])N2	ZINC000065298141	569670678	/nfs/dbraw/zinc/67/06/78/569670678.db2.gz	UWNIVYIXUXFUIV-SFHVURJKSA-N	0	3	458.356	3.829	50	10	biogenic	JHCAHN
COc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(N(C)C)cc4)[C@@H]3C2=O)cc1	ZINC000229907231	570042288	/nfs/dbraw/zinc/04/22/88/570042288.db2.gz	GPSBPCRAJCYULB-RBZQAINGSA-N	0	3	488.500	3.721	50	10		JHCAHN
COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)C(=C([O-])c2ccccn2)[C@@]12C(=O)Nc1ccccc12	ZINC000245311060	570063425	/nfs/dbraw/zinc/06/34/25/570063425.db2.gz	LZBVGPLDMASHQE-CDILPITASA-N	0	3	465.509	3.652	50	10		JHCAHN
COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)C(C(=O)c2ccccn2)[C@]12c1ccccc1NC2=O	ZINC000245311060	570063426	/nfs/dbraw/zinc/06/34/26/570063426.db2.gz	LZBVGPLDMASHQE-CDILPITASA-N	0	3	465.509	3.652	50	10		JHCAHN
CCOc1cccc(CN2CCC(O)(c3ccc4oc(C(=O)NC[C@H]5CCCO5)cc4c3)CC2)c1O	ZINC000014961065	521338518	/nfs/dbraw/zinc/33/85/18/521338518.db2.gz	FESXWKOPNKGYHY-JOCHJYFZSA-N	0	3	494.588	3.930	50	10		JHCAHN
CCOc1cccc(C[NH+]2CCC(O)(c3ccc4oc(C(=O)NC[C@H]5CCCO5)cc4c3)CC2)c1[O-]	ZINC000014961065	521338527	/nfs/dbraw/zinc/33/85/27/521338527.db2.gz	FESXWKOPNKGYHY-JOCHJYFZSA-N	0	3	494.588	3.930	50	10		JHCAHN
CN(C)CCCNc1cc(N2CCN(C3CCCCC3)CC2)c(N)c2c1C(=O)c1ccccc1C2=O	ZINC000009130700	554930622	/nfs/dbraw/zinc/93/06/22/554930622.db2.gz	JIVXFTQQUAUIKC-UHFFFAOYSA-N	0	3	489.664	3.863	50	10		JHCAHN
O=C1N[C@@](c2ccccn2)(C2CC[NH+](Cc3ccccc3[O-])CC2)C(=O)N1CCc1cccs1	ZINC000011910718	555858282	/nfs/dbraw/zinc/85/82/82/555858282.db2.gz	FOHZSLONNWNJJZ-AREMUKBSSA-N	0	3	476.602	3.751	50	10		JHCAHN
COc1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@]56O[C@@H]6[C@H]34)C[C@H]2C)cc1	ZINC000252694049	570094758	/nfs/dbraw/zinc/09/47/58/570094758.db2.gz	HORBAYPOSKXLJO-TWDJJLALSA-N	0	3	454.611	3.731	50	10	biogenic	JHCAHN
COc1ccc(O)c(CN2CCC(n3nccc3NC(=O)CCOc3ccccc3)CC2)c1	ZINC000012458918	524736919	/nfs/dbraw/zinc/73/69/19/524736919.db2.gz	BJNJSIYQXLOOPE-UHFFFAOYSA-N	0	3	450.539	3.842	50	10		JHCAHN
COc1ccc([O-])c(C[NH+]2CCC(n3nccc3NC(=O)CCOc3ccccc3)CC2)c1	ZINC000012458918	524736927	/nfs/dbraw/zinc/73/69/27/524736927.db2.gz	BJNJSIYQXLOOPE-UHFFFAOYSA-N	0	3	450.539	3.842	50	10		JHCAHN
COc1ccccc1C(=O)N[C@@H]1c2ccccc2C2(CC[NH+](Cc3c([O-])cccc3OC)CC2)[C@H]1O	ZINC000011839668	562957800	/nfs/dbraw/zinc/95/78/00/562957800.db2.gz	NAEKKNBYVIPNSH-SXOMAYOGSA-N	0	3	488.584	3.789	50	10		JHCAHN
COc1ccc(N2CCN(Cc3coc([O-])c(C[N@@H+]4CC[C@H](c5ccccc5)C4)c3=O)CC2)cc1	ZINC000101412870	569797268	/nfs/dbraw/zinc/79/72/68/569797268.db2.gz	PJGXFBRLOOWTGJ-QFIPXVFZSA-N	0	3	475.589	3.666	50	10		JHCAHN
COc1ccc(N2CCN(Cc3coc([O-])c(C[N@H+]4CC[C@H](c5ccccc5)C4)c3=O)CC2)cc1	ZINC000101412870	569797269	/nfs/dbraw/zinc/79/72/69/569797269.db2.gz	PJGXFBRLOOWTGJ-QFIPXVFZSA-N	0	3	475.589	3.666	50	10		JHCAHN
COc1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@]56O[C@@H]6[C@H]34)C[C@@H]2C)cc1	ZINC000252694048	570094713	/nfs/dbraw/zinc/09/47/13/570094713.db2.gz	HORBAYPOSKXLJO-PDOMTONPSA-N	0	3	454.611	3.731	50	10	biogenic	JHCAHN
COc1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@@H]5C[C@H]34)C[C@@H]2C)cc1	ZINC000252694822	570094907	/nfs/dbraw/zinc/09/49/07/570094907.db2.gz	QNAQXRSCTQFKEU-QYKZEPPYSA-N	0	3	454.611	3.733	50	10	biogenic	JHCAHN
CO[C@@]12C[C@@H](COC(=O)c3cncc(Br)c3)CN(C)[C@@H]1Cc1cn(C)c3cccc2c13	ZINC000003873816	194365896	/nfs/dbraw/zinc/36/58/96/194365896.db2.gz	YSEXMKHXIOCEJA-YFMCZXFPSA-N	0	3	484.394	3.911	50	10		JHCAHN
CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc1	ZINC000102862050	130333302	/nfs/dbraw/zinc/33/33/02/130333302.db2.gz	CDYCBOBSXDNMEZ-YTFSRNRJSA-N	0	3	458.474	3.712	50	10		JHCAHN
CCCN1CCCc2cc(CN3CCC4(CC3)C(=O)N(Cc3cccnc3)C(=O)N4C)ccc21	ZINC000014748124	519854652	/nfs/dbraw/zinc/85/46/52/519854652.db2.gz	FCMYXQKZLNHMNT-UHFFFAOYSA-N	0	3	461.610	3.673	50	10		JHCAHN
COc1ccc(O)c(CN2CCC(n3nccc3NC(=O)[C@H](OC)c3ccccc3)CC2)c1	ZINC000012314103	524737560	/nfs/dbraw/zinc/73/75/60/524737560.db2.gz	AHFIUPKAVUFDOK-XMMPIXPASA-N	0	3	450.539	3.761	50	10		JHCAHN
COc1ccc([O-])c(C[NH+]2CCC(n3nccc3NC(=O)[C@H](OC)c3ccccc3)CC2)c1	ZINC000012314103	524737568	/nfs/dbraw/zinc/73/75/68/524737568.db2.gz	AHFIUPKAVUFDOK-XMMPIXPASA-N	0	3	450.539	3.761	50	10		JHCAHN
COc1ccc([O-])c(C[NH+]2CCC3(CC2)C(=O)N(C2Cc4ccccc4C2)C(=O)N3CC(C)C)c1	ZINC000014530436	555817338	/nfs/dbraw/zinc/81/73/38/555817338.db2.gz	KPGOYXMUYTYSFK-UHFFFAOYSA-N	0	3	477.605	3.823	50	10		JHCAHN
COc1cc(C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCCC2)cc(OC)c1OC	ZINC000016838190	522117975	/nfs/dbraw/zinc/11/79/75/522117975.db2.gz	PZQXJEFMPIYCKB-QFIPXVFZSA-N	0	3	453.583	3.662	50	10		JHCAHN
[O-]c1ccc2cc(Br)ccc2c1C[NH+]1CCN(Cc2nnc3n2CCCCC3)CC1	ZINC000022928455	555979002	/nfs/dbraw/zinc/97/90/02/555979002.db2.gz	JXPOGZKCAMMPQW-UHFFFAOYSA-N	0	3	470.415	3.944	50	10		JHCAHN
COc1cccc2c(O)c([C@@H](c3cc(OC)c(OC)c(OC)c3)N3CCN(C)CC3)ccc12	ZINC000020650599	195195933	/nfs/dbraw/zinc/19/59/33/195195933.db2.gz	GCOVQPILSGBZPY-XMMPIXPASA-N	0	3	452.551	3.917	50	10		JHCAHN
COc1ccc([O-])c(C[N@@H+]2CCC[C@@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)c1	ZINC000012206340	524736336	/nfs/dbraw/zinc/73/63/36/524736336.db2.gz	DPOKSJUQTRFKED-QHCPKHFHSA-N	0	3	451.611	3.737	50	10		JHCAHN
COc1ccc([O-])c(C[N@H+]2CCC[C@@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)c1	ZINC000012206340	524736342	/nfs/dbraw/zinc/73/63/42/524736342.db2.gz	DPOKSJUQTRFKED-QHCPKHFHSA-N	0	3	451.611	3.737	50	10		JHCAHN
COc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2cccc([N+](=O)[O-])c2)[C@H]3c2ccc(N(C)C)cc2)cc1	ZINC000102739435	569818852	/nfs/dbraw/zinc/81/88/52/569818852.db2.gz	GPSBPCRAJCYULB-TZRRMPRUSA-N	0	3	488.500	3.721	50	10		JHCAHN
COc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)cc1	ZINC000102739435	569818854	/nfs/dbraw/zinc/81/88/54/569818854.db2.gz	GPSBPCRAJCYULB-TZRRMPRUSA-N	0	3	488.500	3.721	50	10		JHCAHN
COc1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@H]5C[C@H]34)C[C@@H]2C)cc1	ZINC000252694821	570094902	/nfs/dbraw/zinc/09/49/02/570094902.db2.gz	QNAQXRSCTQFKEU-JQSKSPHYSA-N	0	3	454.611	3.733	50	10	biogenic	JHCAHN
COC(=O)C=c1[n-]n(-c2nc3ccccc3s2)c(=O)c1=C(C)NC1CC(C)(C)[NH2+]C(C)(C)C1	ZINC000019899358	555535124	/nfs/dbraw/zinc/53/51/24/555535124.db2.gz	YEDRRLIUZAOMIK-ZHZULCJRSA-N	0	3	469.611	3.735	50	10		JHCAHN
CO[C@]12C[C@H](COC(=O)c3cncc(Br)c3)CN(C)[C@H]1Cc1cn(C)c3cccc2c13	ZINC000090506349	569720943	/nfs/dbraw/zinc/72/09/43/569720943.db2.gz	YSEXMKHXIOCEJA-WIRXAFICSA-N	0	3	484.394	3.911	50	10	in-vitro	JHCAHN
COc1ccccc1C(=O)Nc1cccc(N2CCC(N3CCCN(c4ncccn4)CC3)CC2)c1	ZINC000014975541	524358707	/nfs/dbraw/zinc/35/87/07/524358707.db2.gz	FXVCWNVZKBAZQQ-UHFFFAOYSA-N	0	3	486.620	3.919	50	10		JHCAHN
CCN(CC)c1ccc(CN2CCc3nnc([C@H](C)NC(=O)CCc4ccccc4)n3CC2)cc1	ZINC000023337959	556047279	/nfs/dbraw/zinc/04/72/79/556047279.db2.gz	GUIFLZCICLUFTO-QFIPXVFZSA-N	0	3	474.653	3.993	50	10		JHCAHN
CCN(CC)c1ccc(CN2C[C@@H](NCc3ccccc3)C[C@H]2C(=O)NCc2cccnc2)cc1	ZINC000039542519	569810177	/nfs/dbraw/zinc/81/01/77/569810177.db2.gz	PAFILOKMLONILM-XCZPVHLTSA-N	0	3	471.649	3.977	50	10		JHCAHN
COc1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@H]5C[C@H]34)C[C@H]2C)cc1	ZINC000252694820	570094939	/nfs/dbraw/zinc/09/49/39/570094939.db2.gz	QNAQXRSCTQFKEU-JMOCWXMQSA-N	0	3	454.611	3.733	50	10	biogenic	JHCAHN
CCCN1CCN(c2ncnc3sc(C(=O)N4CCN(c5ccc(OC)cc5)CC4)c(C)c32)CC1	ZINC000033048392	519860646	/nfs/dbraw/zinc/86/06/46/519860646.db2.gz	YBYNXMLWTFQDGD-UHFFFAOYSA-N	0	3	494.665	3.503	50	10		JHCAHN
Cc1ccccc1N1C(=O)C(=CNCCN2CCCCC2)C(=O)N(c2ccccc2C)C1=S	ZINC000002301466	554139607	/nfs/dbraw/zinc/13/96/07/554139607.db2.gz	HIYZEJHRLAXARS-UHFFFAOYSA-N	0	3	462.619	3.928	50	10		JHCAHN
CN1CCN(c2ccc(CNC(=O)C3CCN(Cc4c(F)cccc4Cl)CC3)cc2)CC1	ZINC000067613898	569688786	/nfs/dbraw/zinc/68/87/86/569688786.db2.gz	PFJGRRJJCQUYKG-UHFFFAOYSA-N	0	3	459.009	3.759	50	10		JHCAHN
COc1ccc(N2CCN(Cc3coc([O-])c(C[N@@H+]4CC[C@@H](c5ccccc5)C4)c3=O)CC2)cc1	ZINC000101412871	569797282	/nfs/dbraw/zinc/79/72/82/569797282.db2.gz	PJGXFBRLOOWTGJ-JOCHJYFZSA-N	0	3	475.589	3.666	50	10		JHCAHN
COc1ccc(N2CCN(Cc3coc([O-])c(C[N@H+]4CC[C@@H](c5ccccc5)C4)c3=O)CC2)cc1	ZINC000101412871	569797283	/nfs/dbraw/zinc/79/72/83/569797283.db2.gz	PJGXFBRLOOWTGJ-JOCHJYFZSA-N	0	3	475.589	3.666	50	10		JHCAHN
CCN(CC)c1ccc(CN(CCN(C)C)C(=O)c2ccccc2C)c(OS(=O)(=O)CC)c1	ZINC000034921501	569672344	/nfs/dbraw/zinc/67/23/44/569672344.db2.gz	DTDXLIKIRKSDCI-UHFFFAOYSA-N	0	3	475.655	3.774	50	10		JHCAHN
CO[C@@]12C[C@H](COC(=O)c3cncc(Br)c3)CN(C)[C@H]1Cc1cn(C)c3cccc2c13	ZINC000000538071	553711075	/nfs/dbraw/zinc/71/10/75/553711075.db2.gz	YSEXMKHXIOCEJA-OQHVVPOVSA-N	0	3	484.394	3.911	50	10		JHCAHN
CN(C)CCNc1cc(N2CCN(C(=O)c3ccco3)CC2)c2noc3c2c1C(=O)c1ccccc1-3	ZINC000009641270	555351621	/nfs/dbraw/zinc/35/16/21/555351621.db2.gz	YIPSHIMYSDBWNX-UHFFFAOYSA-N	0	3	485.544	3.568	50	10		JHCAHN
COc1ccccc1C(=O)Nc1cccc(N2CCC(N[C@@H](Cc3ccccc3)C(N)=O)CC2)c1	ZINC000055152756	569591096	/nfs/dbraw/zinc/59/10/96/569591096.db2.gz	ULMNJKQGJZLESN-VWLOTQADSA-N	0	3	472.589	3.603	50	10		JHCAHN
CN(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)C3ON2c2ccccc2)cc1	ZINC000102843864	130321137	/nfs/dbraw/zinc/32/11/37/130321137.db2.gz	BJJVWVVNARMKBX-DNVJHFABSA-N	0	3	458.474	3.712	50	10		JHCAHN
CCCN1CCN(c2ncnc3sc(C(=O)NCc4ccc(N(C)C)cc4)c(C)c32)CC1	ZINC000033048434	519860430	/nfs/dbraw/zinc/86/04/30/519860430.db2.gz	PVQDMAJCWVCSKB-UHFFFAOYSA-N	0	3	452.628	3.528	50	10		JHCAHN
CCN(CC)c1ccc(CN2CCc3nnc([C@H](C)NC(=O)c4ccccc4C)n3CC2)cc1	ZINC000020450118	520895580	/nfs/dbraw/zinc/89/55/80/520895580.db2.gz	DYDIILBWWQPBGC-NRFANRHFSA-N	0	3	460.626	3.982	50	10		JHCAHN
COc1cccc(CN2CCC(n3nccc3NC(=O)CCOc3ccccc3)CC2)c1O	ZINC000012300073	525934185	/nfs/dbraw/zinc/93/41/85/525934185.db2.gz	TUBDZACMMBOLNP-UHFFFAOYSA-N	0	3	450.539	3.842	50	10		JHCAHN
COc1cccc(C[NH+]2CCC(n3nccc3NC(=O)CCOc3ccccc3)CC2)c1[O-]	ZINC000012300073	525934200	/nfs/dbraw/zinc/93/42/00/525934200.db2.gz	TUBDZACMMBOLNP-UHFFFAOYSA-N	0	3	450.539	3.842	50	10		JHCAHN
COc1ccc(CCN2C(=O)N(C)C(=O)C23CCN(Cc2ccc4c(c2)CCCN4C)CC3)cc1	ZINC000014541110	555831403	/nfs/dbraw/zinc/83/14/03/555831403.db2.gz	HYBDVWOZFJBRRF-UHFFFAOYSA-N	0	3	476.621	3.549	50	10		JHCAHN
CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)C3ON2c2ccccc2)cc1	ZINC000100766525	569769242	/nfs/dbraw/zinc/76/92/42/569769242.db2.gz	BJJVWVVNARMKBX-ZRBLBEILSA-N	0	3	458.474	3.712	50	10		JHCAHN
CCN(CC)c1ccc(CN2CCc3nnc([C@H](C)NC(=O)c4cc(F)ccc4F)n3CC2)cc1	ZINC000020909401	195245941	/nfs/dbraw/zinc/24/59/41/195245941.db2.gz	OBXOTVBJWZGDLD-SFHVURJKSA-N	0	3	482.579	3.952	50	10		JHCAHN
CN(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc1	ZINC000102862056	130333377	/nfs/dbraw/zinc/33/33/77/130333377.db2.gz	CDYCBOBSXDNMEZ-DNVJHFABSA-N	0	3	458.474	3.712	50	10		JHCAHN
COc1ccc(O)c(CN2CCC(n3nccc3NC(=O)[C@@H](OC)c3ccccc3)CC2)c1	ZINC000012314104	524739400	/nfs/dbraw/zinc/73/94/00/524739400.db2.gz	AHFIUPKAVUFDOK-DEOSSOPVSA-N	0	3	450.539	3.761	50	10		JHCAHN
COc1ccc([O-])c(C[NH+]2CCC(n3nccc3NC(=O)[C@@H](OC)c3ccccc3)CC2)c1	ZINC000012314104	524739407	/nfs/dbraw/zinc/73/94/07/524739407.db2.gz	AHFIUPKAVUFDOK-DEOSSOPVSA-N	0	3	450.539	3.761	50	10		JHCAHN
COc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2cccc([N+](=O)[O-])c2)[C@H]3c2ccc(N(C)C)cc2)cc1	ZINC000102739432	569818875	/nfs/dbraw/zinc/81/88/75/569818875.db2.gz	GPSBPCRAJCYULB-KMDXXIMOSA-N	0	3	488.500	3.721	50	10		JHCAHN
COc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(N(C)C)cc4)[C@@H]3C2=O)cc1	ZINC000102739432	569818877	/nfs/dbraw/zinc/81/88/77/569818877.db2.gz	GPSBPCRAJCYULB-KMDXXIMOSA-N	0	3	488.500	3.721	50	10		JHCAHN
Cc1cc(C(=O)[C@@H](C)NCCc2ccc(S(N)(=O)=O)cc2)c(C)n1-c1ccc(OC(F)F)cc1	ZINC000003440647	194325091	/nfs/dbraw/zinc/32/50/91/194325091.db2.gz	FYXPTJWBSBCGSN-MRXNPFEDSA-N	0	3	491.560	3.746	50	10		JHCAHN
CCN(CC)c1ccc(CN2CCc3nnc([C@@H](C)NC(=O)c4cc(F)ccc4F)n3CC2)cc1	ZINC000020909398	195245922	/nfs/dbraw/zinc/24/59/22/195245922.db2.gz	OBXOTVBJWZGDLD-GOSISDBHSA-N	0	3	482.579	3.952	50	10		JHCAHN
COc1cccc([O-])c1C[NH+]1CCC2(C[C@H]2C(=O)N2CCN(C/C=C/c3ccccc3)CC2)CC1	ZINC000012213130	555943933	/nfs/dbraw/zinc/94/39/33/555943933.db2.gz	FVERRYWMKMSHND-QLUGYHCRSA-N	0	3	475.633	3.861	50	10		JHCAHN
COCc1ccc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CCN(Cc2ccc(N(C)C)cc2)CC3)o1	ZINC000011912660	555861708	/nfs/dbraw/zinc/86/17/08/555861708.db2.gz	OCBJALRYQCGMCB-QHCPKHFHSA-N	0	3	494.640	3.659	50	10		JHCAHN
CCN(CC)c1ccc(CN(CCN(C)C)C(=O)CCc2ccccc2)c(OS(=O)(=O)CC)c1	ZINC000034921507	569672365	/nfs/dbraw/zinc/67/23/65/569672365.db2.gz	KLOKKYUOOIIJAX-UHFFFAOYSA-N	0	3	489.682	3.784	50	10		JHCAHN
CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)C3ON2c2ccccc2)cc1	ZINC000102843862	130321205	/nfs/dbraw/zinc/32/12/05/130321205.db2.gz	BJJVWVVNARMKBX-YTFSRNRJSA-N	0	3	458.474	3.712	50	10		JHCAHN
COCCN1C(=O)N(CCc2ccccc2)C(=O)C12CCN(C/C=C/c1ccc(N(C)C)cc1)CC2	ZINC000014742147	523801129	/nfs/dbraw/zinc/80/11/29/523801129.db2.gz	VSPFALREKJCZKL-JXMROGBWSA-N	0	3	490.648	3.754	50	10		JHCAHN
CN(C)CCCNc1cc(N2CCC3(CC2)OCCO3)c2noc3c2c1C(=O)c1ccccc1-3	ZINC000020322488	555770893	/nfs/dbraw/zinc/77/08/93/555770893.db2.gz	DPCFMAWROBKBTG-UHFFFAOYSA-N	0	3	462.550	3.746	50	10		JHCAHN
COc1cccc(C[N@@H+]2CCC[C@@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)c1[O-]	ZINC000020451892	525939609	/nfs/dbraw/zinc/93/96/09/525939609.db2.gz	FIJMCURVBAOFEQ-QHCPKHFHSA-N	0	3	451.611	3.737	50	10		JHCAHN
COc1cccc(C[N@H+]2CCC[C@@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)c1[O-]	ZINC000020451892	525939617	/nfs/dbraw/zinc/93/96/17/525939617.db2.gz	FIJMCURVBAOFEQ-QHCPKHFHSA-N	0	3	451.611	3.737	50	10		JHCAHN
CN(C)CCOC(=O)CCCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S	ZINC000001804690	194143486	/nfs/dbraw/zinc/14/34/86/194143486.db2.gz	HDTFEPDSMOYDQR-QINSGFPZSA-N	0	3	457.415	3.535	50	10		JHCAHN
COc1cc(C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CCCC2)cc(OC)c1OC	ZINC000016838188	522119762	/nfs/dbraw/zinc/11/97/62/522119762.db2.gz	PZQXJEFMPIYCKB-JOCHJYFZSA-N	0	3	453.583	3.662	50	10		JHCAHN
NC(=O)[C@@H]1CCCN1C1CCN(c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)CC1	ZINC000014981317	526966946	/nfs/dbraw/zinc/96/69/46/526966946.db2.gz	BZTZHPMAUDUDMV-NRFANRHFSA-N	0	3	460.500	3.876	50	10		JHCAHN
CN(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)C3ON2c2ccccc2)cc1	ZINC000018183420	556300021	/nfs/dbraw/zinc/30/00/21/556300021.db2.gz	BJJVWVVNARMKBX-ZLNRFVROSA-N	0	3	458.474	3.712	50	10		JHCAHN
COc1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@@H]5C[C@H]34)C[C@H]2C)cc1	ZINC000252694819	570094949	/nfs/dbraw/zinc/09/49/49/570094949.db2.gz	QNAQXRSCTQFKEU-CUQLHPEISA-N	0	3	454.611	3.733	50	10	biogenic	JHCAHN
COC(=O)CC[C@H]1C[N@H+](Cc2ccccc2[O-])CC[C@H]1N1CCc2cc(OC)c(OC)cc2C1	ZINC000299791384	570176977	/nfs/dbraw/zinc/17/69/77/570176977.db2.gz	FAIXMBONURFOAV-NZQKXSOJSA-N	0	3	468.594	3.611	50	10		JHCAHN
COC(=O)CC[C@H]1C[N@@H+](Cc2ccccc2[O-])CC[C@H]1N1CCc2cc(OC)c(OC)cc2C1	ZINC000299791384	570176979	/nfs/dbraw/zinc/17/69/79/570176979.db2.gz	FAIXMBONURFOAV-NZQKXSOJSA-N	0	3	468.594	3.611	50	10		JHCAHN
CN1CCN(c2ccc3c(c2)CN=C(c2ccc4c(c2)CN=C(c2ccc(O)cc2)N4)N3)CC1	ZINC000025782463	556234524	/nfs/dbraw/zinc/23/45/24/556234524.db2.gz	YAVLDIAQICTIAJ-UHFFFAOYSA-N	0	3	452.562	3.889	50	10		JHCAHN
COc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)cc1	ZINC000245325621	570064556	/nfs/dbraw/zinc/06/45/56/570064556.db2.gz	GPSBPCRAJCYULB-WXFUMESZSA-N	0	3	488.500	3.721	50	10		JHCAHN
O=C1N(Cc2cccnc2)C(=O)C2(CC[NH+](Cc3ccccc3[O-])CC2)N1CCc1ccccc1	ZINC000014539883	555830017	/nfs/dbraw/zinc/83/00/17/555830017.db2.gz	YRHANFJPBWKGNM-UHFFFAOYSA-N	0	3	470.573	3.829	50	10		JHCAHN
COc1ccc(CN2C(=O)N(C)C3(CCN(Cc4ccc(N5CCCC5)cc4)CC3)C2=O)cc1	ZINC000014755602	524019734	/nfs/dbraw/zinc/01/97/34/524019734.db2.gz	JKGUQHLOYVESOV-UHFFFAOYSA-N	0	3	462.594	3.724	50	10		JHCAHN
COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)C(=C([O-])c2ccccn2)[C@]12C(=O)Nc1ccccc12	ZINC000245311065	570063431	/nfs/dbraw/zinc/06/34/31/570063431.db2.gz	LZBVGPLDMASHQE-XVOBZGQLSA-N	0	3	465.509	3.652	50	10		JHCAHN
COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)C(C(=O)c2ccccn2)[C@@]12c1ccccc1NC2=O	ZINC000245311065	570063432	/nfs/dbraw/zinc/06/34/32/570063432.db2.gz	LZBVGPLDMASHQE-XVOBZGQLSA-N	0	3	465.509	3.652	50	10		JHCAHN
CCOc1cccc(CN2CCC(O)(c3ccc4oc(C(=O)NC[C@@H]5CCCO5)cc4c3)CC2)c1O	ZINC000014961060	521337119	/nfs/dbraw/zinc/33/71/19/521337119.db2.gz	FESXWKOPNKGYHY-QFIPXVFZSA-N	0	3	494.588	3.930	50	10		JHCAHN
CCOc1cccc(C[NH+]2CCC(O)(c3ccc4oc(C(=O)NC[C@@H]5CCCO5)cc4c3)CC2)c1[O-]	ZINC000014961060	521337127	/nfs/dbraw/zinc/33/71/27/521337127.db2.gz	FESXWKOPNKGYHY-QFIPXVFZSA-N	0	3	494.588	3.930	50	10		JHCAHN
COc1ccc2c(c1)C=C[C@H]1N2[C@H](C(C)=O)C(C(=O)c2cccnc2)[C@@]12c1ccccc1NC2=O	ZINC000008918575	554815326	/nfs/dbraw/zinc/81/53/26/554815326.db2.gz	OSDYQSLUUNTVAC-KALPRAJFSA-N	0	3	465.509	3.652	50	10	biogenic	JHCAHN
COCc1ccc(C(=O)N[C@H](CC(C)C)c2nnc3n2CCN(Cc2ccc(N(C)C)cc2)CC3)o1	ZINC000011912661	555861747	/nfs/dbraw/zinc/86/17/47/555861747.db2.gz	OCBJALRYQCGMCB-HSZRJFAPSA-N	0	3	494.640	3.659	50	10		JHCAHN
C[NH+]1CCC2(CC1)N=C(c1ccc3c(c1)OCO3)C[C@H](c1cc(Br)ccc1[O-])N2	ZINC000065298143	569670763	/nfs/dbraw/zinc/67/07/63/569670763.db2.gz	UWNIVYIXUXFUIV-GOSISDBHSA-N	0	3	458.356	3.829	50	10	biogenic	JHCAHN
CCN(CC)c1ccc(CN2CCc3nnc([C@@H](C)NC(=O)c4ccccc4C)n3CC2)cc1	ZINC000020450116	520896674	/nfs/dbraw/zinc/89/66/74/520896674.db2.gz	DYDIILBWWQPBGC-OAQYLSRUSA-N	0	3	460.626	3.982	50	10		JHCAHN
COCCN1C(=O)N(Cc2ccccc2)C2(CCN(C/C=C/c3ccc(N(C)C)cc3)CC2)C1=O	ZINC000014748997	523801613	/nfs/dbraw/zinc/80/16/13/523801613.db2.gz	VXKQACUEBIHQRT-JXMROGBWSA-N	0	3	476.621	3.711	50	10		JHCAHN
COc1ccc2c(c1)C=C[C@H]1N2[C@H](C(C)=O)C(C(=O)c2ccccn2)[C@@]12c1ccccc1NC2=O	ZINC000009309714	555085057	/nfs/dbraw/zinc/08/50/57/555085057.db2.gz	LZBVGPLDMASHQE-KALPRAJFSA-N	0	3	465.509	3.652	50	10		JHCAHN
COc1cccc(C[N@@H+]2CCC[C@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)c1[O-]	ZINC000020451894	525939983	/nfs/dbraw/zinc/93/99/83/525939983.db2.gz	FIJMCURVBAOFEQ-HSZRJFAPSA-N	0	3	451.611	3.737	50	10		JHCAHN
COc1cccc(C[N@H+]2CCC[C@H](CCC(=O)N3CCN(Cc4ccccc4)CC3)C2)c1[O-]	ZINC000020451894	525939991	/nfs/dbraw/zinc/93/99/91/525939991.db2.gz	FIJMCURVBAOFEQ-HSZRJFAPSA-N	0	3	451.611	3.737	50	10		JHCAHN
CCOC(=O)C1CC[NH+](C2CCN(c3cccc([N-]S(=O)(=O)c4ccc(F)cc4)c3)CC2)CC1	ZINC000011790114	555825625	/nfs/dbraw/zinc/82/56/25/555825625.db2.gz	PEEHOAQOBXXXEB-UHFFFAOYSA-N	0	3	489.613	3.870	50	10		JHCAHN
COCCCN1C(=O)N(Cc2ccccn2)C(=O)C12CCN(Cc1ccc(N3CCCC3)cc1)CC2	ZINC000014731807	523289375	/nfs/dbraw/zinc/28/93/75/523289375.db2.gz	OFGQAJCZOJBGJU-UHFFFAOYSA-N	0	3	491.636	3.517	50	10		JHCAHN
CCN(CC)CCNC=C1C(=O)N(c2ccccc2C)C(=S)N(c2ccccc2C)C1=O	ZINC000019950216	555566931	/nfs/dbraw/zinc/56/69/31/555566931.db2.gz	YCLAFZZXSFBNAM-UHFFFAOYSA-N	0	3	450.608	3.783	50	10		JHCAHN
COc1cccc([O-])c1C[NH+]1CCC2(C[C@@H]2C(=O)N2CCN(C/C=C/c3ccccc3)CC2)CC1	ZINC000012213125	555943919	/nfs/dbraw/zinc/94/39/19/555943919.db2.gz	FVERRYWMKMSHND-UPXASZCJSA-N	0	3	475.633	3.861	50	10		JHCAHN
COc1cccc2c(O)c([C@H](c3cc(OC)c(OC)c(OC)c3)N3CCN(C)CC3)ccc12	ZINC000020650602	195195994	/nfs/dbraw/zinc/19/59/94/195195994.db2.gz	GCOVQPILSGBZPY-DEOSSOPVSA-N	0	3	452.551	3.917	50	10		JHCAHN
CN(C)CCOC(=O)CCCN1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S	ZINC000008871684	554767534	/nfs/dbraw/zinc/76/75/34/554767534.db2.gz	GRADMOUWJPLQKM-QINSGFPZSA-N	0	3	457.415	3.535	50	10		JHCAHN