smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CS(=O)(=O)C1=NN2C(=NC(=O)/C(=C\c3ccc(Br)cc3)C2=N)S1	ZINC000041077729	525100591	/nfs/dbraw/zinc/10/05/91/525100591.db2.gz	UILPFQLFFMSDFC-KUHKOJGPSA-N	0	0	413.278	2.070	40	10		HECBRN
CCOC(=O)[C@]1(c2ccccc2)N[C@@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(C)C(=O)[C@H]21	ZINC000004092880	557513052	/nfs/dbraw/zinc/51/30/52/557513052.db2.gz	CAPMGBJOKQSPKQ-AZXNSQLWSA-N	0	0	421.497	2.087	40	10		HECBRN
CCOc1ccc(/C=C2/SC(=S)N(CCC(=O)N3CCN(C)CC3)C2=O)cc1	ZINC000020356354	558357319	/nfs/dbraw/zinc/35/73/19/558357319.db2.gz	DTUVEXMNUFGHBW-SAPNQHFASA-N	0	0	419.572	2.451	40	10		HECBRN
COc1ccc(CN2CCc3c(=O)[nH]c(N4C[C@@H](C)O[C@@H](C)C4)nc3C2)c(O)c1	ZINC000072347278	558944150	/nfs/dbraw/zinc/94/41/50/558944150.db2.gz	ZMGTZXYOUKQASA-OKILXGFUSA-N	0	0	400.479	2.068	40	10		HECBRN
C[C@H](NC(=O)Cn1cnc2c(cnn2C)c1=O)c1ccc(N2CCC(C)CC2)cc1	ZINC000019716138	558977770	/nfs/dbraw/zinc/97/77/70/558977770.db2.gz	UWORTCOKOLYOQD-INIZCTEOSA-N	0	0	408.506	2.244	40	10		HECBRN
COc1ccc(NC2=N[C@@H](c3ccc(O)c(O)c3)n3c(=O)cc(C)nc3N2)c(OC)c1	ZINC000104279909	559159862	/nfs/dbraw/zinc/15/98/62/559159862.db2.gz	BQISFGXGDZUDTA-LJQANCHMSA-N	0	0	423.429	2.421	40	10		HECBRN
CCOC(=O)[C@H]1[C@@H](c2ccc(N(CC)CC)cc2)NC(=S)N[C@@]1(O)C(F)(F)F	ZINC000004140110	560602770	/nfs/dbraw/zinc/60/27/70/560602770.db2.gz	YRRUSJWDSVYMCO-CPUCHLNUSA-N	0	0	419.469	2.482	40	10		HECBRN
COc1ccc(-n2c(C)cc(C=C3C(=O)NC(=S)N(C)C3=O)c2C)c([N+](=O)[O-])c1	ZINC000408912936	560652856	/nfs/dbraw/zinc/65/28/56/560652856.db2.gz	IKOKYWJPPFNHSV-RIYZIHGNSA-N	0	0	414.443	2.267	40	10		HECBRN
CCSC1=NC(=O)C2=c3ccccc3=N[C@@H](c3ccc(N(CC)CC)cc3)N2N1	ZINC000588225001	560742654	/nfs/dbraw/zinc/74/26/54/560742654.db2.gz	FZUVPVVXMIFNIB-HXUWFJFHSA-N	0	0	407.543	2.429	40	10		HECBRN
COC(=O)CC1=NN(c2nc3ccccc3s2)C(=O)C1=C(C)NCC(OC)OC	ZINC000112291331	560778135	/nfs/dbraw/zinc/77/81/35/560778135.db2.gz	UICGINCDRJPSNS-BOPFTXTBSA-N	0	0	418.475	2.045	40	10		HECBRN
CCOC(=O)[C@@]1(c2ccccc2)N[C@@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(C)C(=O)[C@@H]21	ZINC000019529577	560874797	/nfs/dbraw/zinc/87/47/97/560874797.db2.gz	CAPMGBJOKQSPKQ-VKDGWMQASA-N	0	0	421.497	2.087	40	10		HECBRN
CCOC(=O)[C@]1(c2ccccc2)N[C@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(C)C(=O)[C@@H]21	ZINC000019529582	560874828	/nfs/dbraw/zinc/87/48/28/560874828.db2.gz	CAPMGBJOKQSPKQ-UECWXEIQSA-N	0	0	421.497	2.087	40	10		HECBRN
CCN(CC)c1ccc(CNC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)cc1	ZINC000224103622	568570090	/nfs/dbraw/zinc/57/00/90/568570090.db2.gz	MSLAVBRPCTWOCO-UHFFFAOYSA-N	0	0	418.563	2.462	40	10		HECBRN
CCOC(=O)[C@]1(c2ccccc2)N[C@H](c2ccc(N(C)C)cc2)[C@@H]2C(=O)N(C)C(=O)[C@H]21	ZINC000245229621	521358163	/nfs/dbraw/zinc/35/81/63/521358163.db2.gz	CAPMGBJOKQSPKQ-ZBNTXBBCSA-N	0	0	421.497	2.087	40	10		HECBRN
O=C1c2ccccc2C(=O)[C@@]23O[C@@]12C1(Oc2cccc4cccc(c42)O1)[C@@H]1O[C@@H]1[C@H]3O	ZINC000008665826	557799298	/nfs/dbraw/zinc/79/92/98/557799298.db2.gz	DPEPLNNDWXFYPW-OPHUTGBKSA-N	0	0	414.369	2.036	40	10		HECBRN
COC(=O)c1ccc(C)c(S(=O)(=O)NCc2ccc(N3CCOCC3)cc2)c1	ZINC000053697053	558864948	/nfs/dbraw/zinc/86/49/48/558864948.db2.gz	AQRXZESPVVKCKI-UHFFFAOYSA-N	0	0	404.488	2.097	40	10		HECBRN
COc1ccc(CN2CCc3c(=O)[nH]c(N4C[C@@H](C)O[C@H](C)C4)nc3C2)c(O)c1	ZINC000072347280	558944158	/nfs/dbraw/zinc/94/41/58/558944158.db2.gz	ZMGTZXYOUKQASA-ZIAGYGMSSA-N	0	0	400.479	2.068	40	10		HECBRN
CCOc1ccc(NC(=O)[C@@H](N=Nc2ccc(S(N)(=O)=O)cc2)C(C)=O)cc1	ZINC000104123621	559158133	/nfs/dbraw/zinc/15/81/33/559158133.db2.gz	HCSHEVGLVYXIJU-SIUCFOQUSA-N	0	0	404.448	2.413	40	10		HECBRN
COC(=O)C1=C(C)NC(=O)/C1=C\c1ccc(OCC(=O)NCCc2ccccc2)cc1	ZINC000409000679	560663768	/nfs/dbraw/zinc/66/37/68/560663768.db2.gz	ZMWZOCVZXMDSKZ-ZHZULCJRSA-N	0	0	420.465	2.385	40	10		HECBRN
Cc1cccc(NC(=O)COc2ccc(C=C3C(=O)N(C)C(=O)N(C)C3=O)cc2)c1	ZINC000409006021	560664505	/nfs/dbraw/zinc/66/45/05/560664505.db2.gz	HAQBBJRLOXCKEX-UHFFFAOYSA-N	0	0	407.426	2.446	40	10		HECBRN
CN1C(=O)C(=Cc2cn(CC(=O)NC3CCCC3)c3ccccc23)C(=O)N(C)C1=O	ZINC000006568861	560744177	/nfs/dbraw/zinc/74/41/77/560744177.db2.gz	WJRKNASTQAYMEV-UHFFFAOYSA-N	0	0	408.458	2.134	40	10		HECBRN
COC(=O)c1cc(S(=O)(=O)N2CCN(c3ccc(OC)cc3)CC2)ccc1C	ZINC000224695321	568592427	/nfs/dbraw/zinc/59/24/27/568592427.db2.gz	AHQNEDQMRIZTAC-UHFFFAOYSA-N	0	0	404.488	2.301	40	10		HECBRN
CCOc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(Br)cc1OC	ZINC000059139815	568701810	/nfs/dbraw/zinc/70/18/10/568701810.db2.gz	FCHFQUDGPBNPNQ-UHFFFAOYSA-N	0	0	413.293	2.455	40	10		HECBRN
CN(C)c1ccc(/C=C/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1	ZINC000214313459	569361718	/nfs/dbraw/zinc/36/17/18/569361718.db2.gz	JEDJFWFTZFZFAA-GOZVUGRMSA-N	0	0	401.488	2.204	40	10		HECBRN
COc1ccc(S(=O)(=O)NCc2ccc(N(C)C)cc2)cc1N1CCCC1=O	ZINC000113947410	559182633	/nfs/dbraw/zinc/18/26/33/559182633.db2.gz	JZGGKICMAYXQPT-UHFFFAOYSA-N	0	0	403.504	2.367	40	10		HECBRN
O=C(COc1ccccc1C=C1C(=O)NC(=S)NC1=O)Nc1ccccc1Cl	ZINC000409261187	560704487	/nfs/dbraw/zinc/70/44/87/560704487.db2.gz	BPXJCWJDLYAECL-UHFFFAOYSA-N	0	0	415.858	2.272	40	10		HECBRN
CCN(CC)c1ccc([C@@H]2N=c3ccccc3=C3C(=O)N=C(SC)NN32)c(OC)c1	ZINC000588226346	560743175	/nfs/dbraw/zinc/74/31/75/560743175.db2.gz	SWQWAYPWTSHQDO-HXUWFJFHSA-N	0	0	423.542	2.047	40	10		HECBRN
Cc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c(C)n1-c1ccc(N2CCOCC2)cc1	ZINC000006572182	560744166	/nfs/dbraw/zinc/74/41/66/560744166.db2.gz	JDQURVNVFOBGJQ-UHFFFAOYSA-N	0	0	422.485	2.365	40	10		HECBRN
CCOC(=O)[C@]1(c2ccccc2)N[C@@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(C)C(=O)[C@@H]21	ZINC000019529578	560874785	/nfs/dbraw/zinc/87/47/85/560874785.db2.gz	CAPMGBJOKQSPKQ-CMCWBKRRSA-N	0	0	421.497	2.087	40	10		HECBRN
C[C@]1(C(=O)[O-])[NH2+][C@@H](c2ccccc2O)[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21	ZINC000004580757	560898424	/nfs/dbraw/zinc/89/84/24/560898424.db2.gz	CXSBRJVTNIVWIT-ULMVMLMRSA-N	0	0	400.818	2.339	40	10		HECBRN
O=C1c2ccccc2C(=O)C12[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]1[C@H]1CCCN12	ZINC000020477539	568611753	/nfs/dbraw/zinc/61/17/53/568611753.db2.gz	HEHFOPZHMIPVSA-QRVBRYPASA-N	0	0	400.434	2.084	40	10		HECBRN
CCOC(=O)[C@H](Cc1ccccc1)N1C(=O)C(=CNc2nc[nH]n2)SC1=S	ZINC000256055921	568774965	/nfs/dbraw/zinc/77/49/65/568774965.db2.gz	ZAJMZLJJYMRXRT-VWLVURMCSA-N	0	0	403.489	2.093	40	10		HECBRN
COc1ccc(N2CCN(C(=O)[C@H](C)NS(=O)(=O)c3ccc(C)cc3)CC2)cc1	ZINC000006814326	569360067	/nfs/dbraw/zinc/36/00/67/569360067.db2.gz	TVSADECZMTXLQV-KRWDZBQOSA-N	0	0	417.531	2.019	40	10		HECBRN
O=C1c2ccccc2C(=O)c2c1cccc2N1C(=S)S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000012139583	569399635	/nfs/dbraw/zinc/39/96/35/569399635.db2.gz	WIXFDMHBYIZRIP-HUUCEWRRSA-N	0	0	415.517	2.466	40	10		HECBRN
COc1ccc([C@@H](OC)[C@@H](O)COC(=O)/C=C/c2ccc(O)c(O)c2)cc1OC	ZINC000225415124	291209059	/nfs/dbraw/zinc/20/90/59/291209059.db2.gz	DSHOSPWAEFJLBW-NAFZGJECSA-N	0	0	404.415	2.420	40	10	biogenic,in-vitro	HECBRN
CCS(=O)(=O)C1=NN2C(=NC(=O)/C(=C\c3ccc(Br)o3)C2=N)S1	ZINC000041083918	521630413	/nfs/dbraw/zinc/63/04/13/521630413.db2.gz	ZAOWYEUMNKZVSL-PVTCFZCGSA-N	0	0	417.266	2.053	40	10		HECBRN
COc1ccc(N2CCN(S(=O)(=O)c3ccc(NC(C)=O)c(C)c3)CC2)cc1	ZINC000408621774	557547840	/nfs/dbraw/zinc/54/78/40/557547840.db2.gz	MFYKXJUBBAUDNC-UHFFFAOYSA-N	0	0	403.504	2.473	40	10		HECBRN
COc1ccc(NC2=N[C@H](c3ccc(O)c(O)c3)n3c(=O)cc(C)nc3N2)c(OC)c1	ZINC000104279905	559159855	/nfs/dbraw/zinc/15/98/55/559159855.db2.gz	BQISFGXGDZUDTA-IBGZPJMESA-N	0	0	423.429	2.421	40	10		HECBRN
CCN1C(=O)/C(=C/c2cn(CC(=O)NC3CCCC3)c3ccccc23)C(=O)NC1=S	ZINC000409162724	560685867	/nfs/dbraw/zinc/68/58/67/560685867.db2.gz	YXZLJHZJNSFEHN-GZTJUZNOSA-N	0	0	424.526	2.347	40	10		HECBRN
COC(=O)c1c(C)c(C)sc1-n1c(C)cc(C=C2C(=O)NC(=S)NC2=O)c1C	ZINC000409204784	560694112	/nfs/dbraw/zinc/69/41/12/560694112.db2.gz	JNPPCQAZPMWMHI-UHFFFAOYSA-N	0	0	417.512	2.473	40	10		HECBRN
Cc1ccc(NC(=O)COc2ccc(C=C3C(=O)NC(=S)NC3=O)cc2)c(C)c1	ZINC000409256756	560703254	/nfs/dbraw/zinc/70/32/54/560703254.db2.gz	PQHMUFOBVBRVIP-UHFFFAOYSA-N	0	0	409.467	2.235	40	10		HECBRN
CCOC(=O)CN1C(=O)S/C(=C/c2ccc(N3CCOCC3)cc2OC)C1=O	ZINC000409253594	560703704	/nfs/dbraw/zinc/70/37/04/560703704.db2.gz	ZYOMKJLLYVQPHS-MHWRWJLKSA-N	0	0	406.460	2.131	40	10		HECBRN
O=C(CCCN1C(=O)c2ccccc2C1=O)NCc1ccc(N2CCOCC2)cc1	ZINC000219136861	568487165	/nfs/dbraw/zinc/48/71/65/568487165.db2.gz	QXPLAJQLSGBUMU-UHFFFAOYSA-N	0	0	407.470	2.216	40	10		HECBRN
CCN(CC)c1ccc(CNC(=O)[C@@H]2CN(S(C)(=O)=O)c3ccccc3O2)cc1	ZINC000222909752	568530424	/nfs/dbraw/zinc/53/04/24/568530424.db2.gz	PCEJLOPLNARNQJ-FQEVSTJZSA-N	0	0	417.531	2.376	40	10		HECBRN
COc1ccc(N2CCCC2)cc1C(=O)N1CCC(c2ccc(C(N)=O)c(N)n2)CC1	ZINC000019765881	569349066	/nfs/dbraw/zinc/34/90/66/569349066.db2.gz	VXNOFNHGWWUCLV-UHFFFAOYSA-N	0	0	423.517	2.391	40	10		HECBRN
COc1cc(/C=C2/C(=N)N3N=C(c4cccnc4)SC3=NC2=O)cc(OC)c1O	ZINC000041084276	521944432	/nfs/dbraw/zinc/94/44/32/521944432.db2.gz	JWKBLHQWACRJPB-JEBRHCKLSA-N	0	0	409.427	2.472	40	10		HECBRN
O=C1c2ccccc2C(=O)[C@@]23O[C@@]12C1(Oc2cccc4cccc(c42)O1)[C@@H]1O[C@@H]1[C@@H]3O	ZINC000005822887	557676474	/nfs/dbraw/zinc/67/64/74/557676474.db2.gz	DPEPLNNDWXFYPW-IDINPZAYSA-N	0	0	414.369	2.036	40	10		HECBRN
COc1ccc(N2N=C(C)C(=Cc3c(=O)[nH]c(=O)n(-c4ccccc4)c3O)C2=O)cc1	ZINC000013590372	558545826	/nfs/dbraw/zinc/54/58/26/558545826.db2.gz	GEMYVQZZAUUHFX-ATVHPVEESA-N	0	0	418.409	2.046	40	10		HECBRN
COc1cc(C=C2C(=O)N(c3nc(C)cc(=O)[nH]3)N=C2C)cc(Br)c1O	ZINC000014943524	558679769	/nfs/dbraw/zinc/67/97/69/558679769.db2.gz	GLBGMNDNSUIZIK-VZUCSPMQSA-N	0	0	419.235	2.361	40	10		HECBRN
C[C@H](NC(=O)CCn1cnc2c(cnn2C)c1=O)c1ccc(N2CCCCC2)cc1	ZINC000019716255	558977866	/nfs/dbraw/zinc/97/78/66/558977866.db2.gz	KBXVRJYPGKWLHB-INIZCTEOSA-N	0	0	408.506	2.388	40	10		HECBRN
O=C(CN1C(=O)/C(=C/c2ccco2)SC1=S)N[C@H](CO)Cc1ccccc1	ZINC000033588239	559215728	/nfs/dbraw/zinc/21/57/28/559215728.db2.gz	ONZXXDVMJBWHHM-FBKCMUNRSA-N	0	0	402.497	2.201	40	10		HECBRN
COc1cc([C@H]2c3c(cc(O)c(O)c3OC)C[C@H](CO)[C@@H]2CO)cc(OC)c1OC	ZINC000072320155	560078084	/nfs/dbraw/zinc/07/80/84/560078084.db2.gz	GTTIZNSGYQWIRL-QWQRMKEZSA-N	0	0	420.458	2.037	40	10	biogenic,in-vitro	HECBRN
COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C1=O	ZINC000409069695	560673036	/nfs/dbraw/zinc/67/30/36/560673036.db2.gz	XDRIHDWHAIFJKM-HGLKBHAMSA-N	0	0	421.431	2.029	40	10		HECBRN
COc1ccc(C2=NN(c3ccccc3)C(=O)/C2=C(/C)NN2CCN(C)CC2)cc1	ZINC000017083188	560862382	/nfs/dbraw/zinc/86/23/82/560862382.db2.gz	RUCBJJWWDNCPMM-FXBPSFAMSA-N	0	0	405.502	2.472	40	10		HECBRN
CCOc1c(Br)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1OC	ZINC000059139185	568701670	/nfs/dbraw/zinc/70/16/70/568701670.db2.gz	NIVNBEQYRSYOLB-UHFFFAOYSA-N	0	0	413.293	2.455	40	10		HECBRN
Cc1cc(/C=C2\c3cc(S(N)(=O)=O)ccc3N(C)C2=O)c(C)n1C[C@H]1CCCO1	ZINC000059186087	568702203	/nfs/dbraw/zinc/70/22/03/568702203.db2.gz	MJTGCIDAMJXZHN-MWJIIQFGSA-N	0	0	415.515	2.448	40	10		HECBRN
O=C(CN1C(=O)/C(=C/c2cccc(Cl)c2)SC1=S)N[C@H]1CSC[C@H]1O	ZINC000054361030	569072350	/nfs/dbraw/zinc/07/23/50/569072350.db2.gz	HMBHGKUAAXGDIM-WCCNQAHISA-N	0	0	414.961	2.134	40	10		HECBRN
O=C(CN1C(=O)/C(=C/c2cccc(Cl)c2)SC1=S)N[C@@H]1CSC[C@H]1O	ZINC000054361029	569072361	/nfs/dbraw/zinc/07/23/61/569072361.db2.gz	HMBHGKUAAXGDIM-GRXMUEBYSA-N	0	0	414.961	2.134	40	10		HECBRN
CCN(CCC(=O)N1CC[C@H](c2ncc(C(N)=O)c(C)n2)C1)c1ccc(OC)cc1	ZINC000019758214	569348798	/nfs/dbraw/zinc/34/87/98/569348798.db2.gz	MGWSJYJAGNFOEE-INIZCTEOSA-N	0	0	411.506	2.125	40	10		HECBRN
O=C1c2ccccc2C(=O)c2c1cccc2N1C(=S)S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000012139582	569399611	/nfs/dbraw/zinc/39/96/11/569399611.db2.gz	WIXFDMHBYIZRIP-GJZGRUSLSA-N	0	0	415.517	2.466	40	10		HECBRN
COc1cc(/C=C2/C(=N)N3N=C(N4CCCC4)SC3=NC2=O)cc(OC)c1OC	ZINC000041084972	521943942	/nfs/dbraw/zinc/94/39/42/521943942.db2.gz	IYIGJPOWSJONJI-JLZHIMPBSA-N	0	0	415.475	2.385	40	10		HECBRN
COc1ccc(/C=C2/SC(=S)N(CC(=O)NCCCn3ccnc3)C2=O)cc1	ZINC000033544434	559209427	/nfs/dbraw/zinc/20/94/27/559209427.db2.gz	XCENTXSHBWCWHI-LFIBNONCSA-N	0	0	416.528	2.299	40	10		HECBRN
COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(C=C2C(=O)NC(=S)N(C)C2=O)c1C	ZINC000408914310	560653763	/nfs/dbraw/zinc/65/37/63/560653763.db2.gz	PEESYDKRUBODJA-RIYZIHGNSA-N	0	0	414.443	2.267	40	10		HECBRN
CN1C(=O)C(=Cc2cc(Br)c(Sc3ncccn3)o2)C(=O)N(C)C1=O	ZINC000409083497	560674048	/nfs/dbraw/zinc/67/40/48/560674048.db2.gz	BBQWUXQTIJUKSX-UHFFFAOYSA-N	0	0	423.248	2.417	40	10		HECBRN
Cc1ccc(NC(=O)COc2ccccc2C=C2C(=O)NC(=S)NC2=O)c(C)c1	ZINC000409252561	560703628	/nfs/dbraw/zinc/70/36/28/560703628.db2.gz	TYNWEFXEWBCNMX-UHFFFAOYSA-N	0	0	409.467	2.235	40	10		HECBRN
Cc1cccc(NC(=O)COc2ccccc2C=C2C(=O)NC(=S)NC2=O)c1C	ZINC000409260104	560704387	/nfs/dbraw/zinc/70/43/87/560704387.db2.gz	KTFJMQDVUSFGKZ-UHFFFAOYSA-N	0	0	409.467	2.235	40	10		HECBRN
COC(=O)COc1cc(Br)c(C=C2SC(=S)NC2=O)cc1OC	ZINC000409350746	560713710	/nfs/dbraw/zinc/71/37/10/560713710.db2.gz	YQMBLUOHWMVARK-WCIBSUBMSA-N	0	0	418.290	2.498	40	10		HECBRN
O=C(CN1C(=O)/C(=C/c2cccc(Cl)c2)SC1=S)N[C@H]1CSC[C@@H]1O	ZINC000054361028	569072334	/nfs/dbraw/zinc/07/23/34/569072334.db2.gz	HMBHGKUAAXGDIM-GDEAUMNMSA-N	0	0	414.961	2.134	40	10		HECBRN
COc1ccc(N(C)CCC(=O)N2CCO[C@H](c3ccc4c(N)ncnc4n3)C2)cc1	ZINC000019704789	569347787	/nfs/dbraw/zinc/34/77/87/569347787.db2.gz	VOQMEODYUMWMNJ-IBGZPJMESA-N	0	0	422.489	2.042	40	10		HECBRN
COc1ccc(N(C)CCC(=O)N2CCO[C@@H](c3ccc4c(N)ncnc4n3)C2)cc1	ZINC000019704788	569347790	/nfs/dbraw/zinc/34/77/90/569347790.db2.gz	VOQMEODYUMWMNJ-LJQANCHMSA-N	0	0	422.489	2.042	40	10		HECBRN
O=C1[N-]C(=S)N(c2ccc(F)c(Cl)c2)C(=O)C1=CNCC[NH+]1CCCCC1	ZINC000108228427	569353453	/nfs/dbraw/zinc/35/34/53/569353453.db2.gz	LZRSVXPBVFKVHO-QBFSEMIESA-N	0	0	410.902	2.186	40	10		HECBRN
COc1ccc([C@H](OC)[C@H](O)COC(=O)/C=C/c2ccc(O)c(O)c2)cc1OC	ZINC000225415003	291209036	/nfs/dbraw/zinc/20/90/36/291209036.db2.gz	DSHOSPWAEFJLBW-RHOTXWOOSA-N	0	0	404.415	2.420	40	10	biogenic,in-vitro	HECBRN
CCS(=O)(=O)Nc1cccc(C(=O)N2CCN(c3ccc(OC)cc3)CC2)c1	ZINC000044005875	521685583	/nfs/dbraw/zinc/68/55/83/521685583.db2.gz	BOHDIGKFXKOIDT-UHFFFAOYSA-N	0	0	403.504	2.419	40	10		HECBRN
CS(=O)(=O)N1C[C@@H](C(=O)NCc2ccc(N3CCCC3)cc2)Oc2ccccc21	ZINC000022523611	558495256	/nfs/dbraw/zinc/49/52/56/558495256.db2.gz	QZBXXSJIRXOEAP-FQEVSTJZSA-N	0	0	415.515	2.130	40	10		HECBRN
COc1ccc(CN2CCc3c(=O)[nH]c(N4C[C@H](C)O[C@@H](C)C4)nc3C2)c(O)c1	ZINC000072347279	558944229	/nfs/dbraw/zinc/94/42/29/558944229.db2.gz	ZMGTZXYOUKQASA-KBPBESRZSA-N	0	0	400.479	2.068	40	10		HECBRN
Cc1ccc(-c2nnn(CC(=O)N[C@@H](C)c3ccc(N4CCOCC4)cc3)n2)cc1	ZINC000019661727	558952682	/nfs/dbraw/zinc/95/26/82/558952682.db2.gz	ABDVGSBPOLEXGH-KRWDZBQOSA-N	0	0	406.490	2.363	40	10		HECBRN
O=C(CCCN1C(=O)/C(=C/c2ccccc2)SC1=S)N[C@@H]1C=CS(=O)(=O)C1	ZINC000033542281	559208722	/nfs/dbraw/zinc/20/87/22/559208722.db2.gz	CKMVBGHPRBRUHJ-ADVGAGMGSA-N	0	0	422.553	2.095	40	10		HECBRN
Cc1c([C@H]2CC(c3ccc(O)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cnn1C	ZINC000227173470	559274332	/nfs/dbraw/zinc/27/43/32/559274332.db2.gz	AJXNYOMFLRPVLR-HXUWFJFHSA-N	0	0	411.487	2.437	40	10		HECBRN
Nc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(N)cc3)cc2)cc1	ZINC000001653136	560558582	/nfs/dbraw/zinc/55/85/82/560558582.db2.gz	JRJYMPBFLNQUCB-UHFFFAOYSA-N	0	0	418.500	2.453	40	10		HECBRN
COc1ccc([N+](=O)[O-])cc1-n1c(C)cc(C=C2C(=O)NC(=S)N(C)C2=O)c1C	ZINC000408914940	560653904	/nfs/dbraw/zinc/65/39/04/560653904.db2.gz	SBUFVDVOEIWZOO-RIYZIHGNSA-N	0	0	414.443	2.267	40	10		HECBRN
COC(=O)c1ccc(Cl)c(-n2c(C)cc(C=C3C(=O)NC(=S)NC3=O)c2C)c1	ZINC000409002169	560664076	/nfs/dbraw/zinc/66/40/76/560664076.db2.gz	YMHDLVUPNHHYHS-UHFFFAOYSA-N	0	0	417.874	2.448	40	10		HECBRN
CCCN1C(=O)N/C(=C/c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)C1=O	ZINC000409238751	560699544	/nfs/dbraw/zinc/69/95/44/560699544.db2.gz	FMISLLTWPXQLBT-GZTJUZNOSA-N	0	0	402.476	2.044	40	10		HECBRN
Cc1cccc(NC(=O)COc2ccc(C=C3C(=O)NC(=S)NC3=O)cc2)c1C	ZINC000409263337	560704559	/nfs/dbraw/zinc/70/45/59/560704559.db2.gz	IRQCYNMWIPEFHC-UHFFFAOYSA-N	0	0	409.467	2.235	40	10		HECBRN
CC(C)[C@H]1NC2(C(=O)c3ccccc3C2=O)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]12	ZINC000004313126	560895812	/nfs/dbraw/zinc/89/58/12/560895812.db2.gz	WNJRJDCMWAWMBB-FGTMMUONSA-N	0	0	406.413	2.377	40	10		HECBRN
CCN(CCC(=O)N1CC[C@@H](c2ncc(C(N)=O)c(C)n2)C1)c1ccc(OC)cc1	ZINC000019758212	569348826	/nfs/dbraw/zinc/34/88/26/569348826.db2.gz	MGWSJYJAGNFOEE-MRXNPFEDSA-N	0	0	411.506	2.125	40	10		HECBRN
COc1ccc(N2CCN(C(=O)[C@@H](C)NS(=O)(=O)c3ccc(C)cc3)CC2)cc1	ZINC000006814329	569359964	/nfs/dbraw/zinc/35/99/64/569359964.db2.gz	TVSADECZMTXLQV-QGZVFWFLSA-N	0	0	417.531	2.019	40	10		HECBRN
CCN(CC)c1ccc([C@@H]2C(C(=O)N3CCN(C)CC3)=C(C)Nc3ncnn32)cc1	ZINC000054672238	558868561	/nfs/dbraw/zinc/86/85/61/558868561.db2.gz	YMOITWHWEKWGAG-HXUWFJFHSA-N	0	0	409.538	2.187	40	10		HECBRN
O=C1c2ccccc2C(=O)C12[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]1[C@H]1CCCN12	ZINC000247708490	559077925	/nfs/dbraw/zinc/07/79/25/559077925.db2.gz	HEHFOPZHMIPVSA-GUDVDZBRSA-N	0	0	400.434	2.084	40	10		HECBRN
C[C@H]1CCCCN1C(=O)Cn1cc(C=C2C(=O)NC(=S)N(C)C2=O)c2ccccc21	ZINC000409144287	560684357	/nfs/dbraw/zinc/68/43/57/560684357.db2.gz	KQQAMBCVHFMAIH-FMNVXAMXSA-N	0	0	424.526	2.299	40	10		HECBRN
Cc1ccc(NC(=O)COc2ccccc2C=C2C(=O)NC(=S)NC2=O)cc1C	ZINC000409265607	560704106	/nfs/dbraw/zinc/70/41/06/560704106.db2.gz	UCDSUHJVXJNGAW-UHFFFAOYSA-N	0	0	409.467	2.235	40	10		HECBRN
O=C(CN1C(=O)S/C(=C/c2ccc(N3CCCC3)cc2)C1=O)N1CCOCC1	ZINC000002832459	560732384	/nfs/dbraw/zinc/73/23/84/560732384.db2.gz	UCWNTIHLWWZDCN-GHRIWEEISA-N	0	0	401.488	2.182	40	10		HECBRN
COc1ccc(N2N=C(c3ccccc3)/C(=C(\C)NN3CCN(C)CC3)C2=O)cc1	ZINC000017083187	560862392	/nfs/dbraw/zinc/86/23/92/560862392.db2.gz	OOVTXHMWKJOTDF-FXBPSFAMSA-N	0	0	405.502	2.472	40	10		HECBRN
CCOc1cc(/C=C2/C(=N)N3N=C(C)SC3=NC2=O)ccc1OS(C)(=O)=O	ZINC000041107982	520619774	/nfs/dbraw/zinc/61/97/74/520619774.db2.gz	OLTMBNBVRAAPEO-HGWDMYKUSA-N	0	0	408.461	2.063	40	10		HECBRN
COC(=O)c1cc(NC(=O)[C@]23CC[C@](C)(C(=O)C2=O)C3(C)C)cc(C(=O)OC)c1	ZINC000002861920	557410614	/nfs/dbraw/zinc/41/06/14/557410614.db2.gz	JUJRGZAQNOBANB-RTWAWAEBSA-N	0	0	401.415	2.163	40	10		HECBRN
CN1CCN(NC(=O)CCN2C(=O)/C(=C/C=C/c3ccccc3)SC2=S)CC1	ZINC000005376099	557649072	/nfs/dbraw/zinc/64/90/72/557649072.db2.gz	SKCHKLGJQSPMAG-WIXUPIFPSA-N	0	0	416.572	2.113	40	10		HECBRN
COCCOCOc1ccc(OCOCCOC)c2c1C(=O)c1ccccc1C2=O	ZINC000005808624	557675691	/nfs/dbraw/zinc/67/56/91/557675691.db2.gz	XQLPSNMIZICTAW-UHFFFAOYSA-N	0	0	416.426	2.461	40	10		HECBRN
C[C@@H]1CN(c2nc3c(c(=O)[nH]2)CCN(Cc2cc(Cl)ccc2O)C3)C[C@@H](C)O1	ZINC000019497575	558896312	/nfs/dbraw/zinc/89/63/12/558896312.db2.gz	XPJYWTMQOKJMAW-CHWSQXEVSA-N	0	0	404.898	2.301	40	10		HECBRN
COC(=O)COc1ccc(/C=C2\C(=O)N(C[C@@H]3CCCO3)C(C)=C2C(=O)OC)cc1	ZINC000408785858	560641450	/nfs/dbraw/zinc/64/14/50/560641450.db2.gz	IQWVOODDVVCPCD-PBXDPIQXSA-N	0	0	415.442	2.090	40	10		HECBRN
CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1Oc1ccc([N+](=O)[O-])cn1	ZINC000409211783	560695337	/nfs/dbraw/zinc/69/53/37/560695337.db2.gz	OFQOLUJWWRKXBR-UHFFFAOYSA-N	0	0	414.399	2.095	40	10		HECBRN
O=C(COc1ccccc1C=C1C(=O)NC(=S)NC1=O)Nc1ccc(Cl)cc1	ZINC000409219958	560697983	/nfs/dbraw/zinc/69/79/83/560697983.db2.gz	RZZPAAMSPQJFFB-UHFFFAOYSA-N	0	0	415.858	2.272	40	10		HECBRN
CCCOC(=O)CN1C(=O)/C(=C2/C(=O)Nc3ccc([N+](=O)[O-])cc32)SC1=S	ZINC000027563053	568581233	/nfs/dbraw/zinc/58/12/33/568581233.db2.gz	PQFODOPRUQRDSI-SEYXRHQNSA-N	0	0	407.429	2.072	40	10		HECBRN
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=S)NCc1ccccn1	ZINC000225210204	568623585	/nfs/dbraw/zinc/62/35/85/568623585.db2.gz	ALGCHNATVWVFSE-UHFFFAOYSA-N	0	0	406.533	2.361	40	10		HECBRN
COC(=O)CN1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)SC1=S	ZINC000001810261	568930594	/nfs/dbraw/zinc/93/05/94/568930594.db2.gz	DMHFFSRNEPWKNP-KHPPLWFESA-N	0	0	413.274	2.146	40	10		HECBRN
O=C(CCCN1C(=O)/C(=C/c2ccccc2)SC1=S)N[C@H]1CSC[C@H]1O	ZINC000054361074	569072362	/nfs/dbraw/zinc/07/23/62/569072362.db2.gz	UKDRKUOLPPMLPU-AVWIDUKFSA-N	0	0	408.570	2.261	40	10		HECBRN
O=C(COc1ccc(Cl)cc1C=C1C(=O)NC(=S)NC1=O)Nc1ccccc1	ZINC000001103014	569359713	/nfs/dbraw/zinc/35/97/13/569359713.db2.gz	BCMQCNFIECNBPV-UHFFFAOYSA-N	0	0	415.858	2.272	40	10		HECBRN
COc1ccc(OCC(=O)N2CCN(c3ccc(OC)cc3[N+](=O)[O-])CC2)cc1	ZINC000006247932	569359915	/nfs/dbraw/zinc/35/99/15/569359915.db2.gz	PDBGGLLNYCAIEQ-UHFFFAOYSA-N	0	0	401.419	2.340	40	10		HECBRN
Nc1ccc(OS(=O)(=O)c2cccc(S(=O)(=O)Oc3ccc(N)cc3)c2)cc1	ZINC000001760709	557285392	/nfs/dbraw/zinc/28/53/92/557285392.db2.gz	CMBCOKHVKVBTMN-UHFFFAOYSA-N	0	0	420.468	2.386	40	10		HECBRN
COC(=O)CC1=NN(c2nc3ccccc3s2)C(=O)C1=C(C)NCCc1c[nH]cn1	ZINC000018129639	558831801	/nfs/dbraw/zinc/83/18/01/558831801.db2.gz	CHQYABRKEOPDKI-LDADJPATSA-N	0	0	424.486	2.391	40	10		HECBRN
O=C(CCCN1C(=O)/C(=C/c2ccccc2)SC1=S)N[C@H]1C=CS(=O)(=O)C1	ZINC000033542280	559208708	/nfs/dbraw/zinc/20/87/08/559208708.db2.gz	CKMVBGHPRBRUHJ-XFNCEPBJSA-N	0	0	422.553	2.095	40	10		HECBRN
COc1ccc(N2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)cc1	ZINC000001328928	560573824	/nfs/dbraw/zinc/57/38/24/560573824.db2.gz	GRIDRVHZMWYNOF-UHFFFAOYSA-N	0	0	417.531	2.043	40	10		HECBRN
Cc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)ccc1N1CCOCC1	ZINC000004933239	560619172	/nfs/dbraw/zinc/61/91/72/560619172.db2.gz	YZVYTZACPOUJKH-QGOAFFKASA-N	0	0	415.515	2.490	40	10		HECBRN
COC(=O)c1ccc(C)c(-n2c(C)cc(C=C3C(=O)NC(=S)N(C)C3=O)c2C)c1	ZINC000408910444	560653134	/nfs/dbraw/zinc/65/31/34/560653134.db2.gz	KIAHUVTWLUIYKH-CXUHLZMHSA-N	0	0	411.483	2.446	40	10		HECBRN
O=C1[N-]C(=O)N(c2cccc(F)c2)C(=O)/C1=C/c1ccc(N2CCOCC2)c(F)c1	ZINC000409123545	560680030	/nfs/dbraw/zinc/68/00/30/560680030.db2.gz	HANZGNXVSJFCKE-MHWRWJLKSA-N	0	0	413.380	2.468	40	10		HECBRN
C[C@@H]1CCCCN1C(=O)Cn1cc(C=C2C(=O)NC(=S)N(C)C2=O)c2ccccc21	ZINC000409144328	560684353	/nfs/dbraw/zinc/68/43/53/560684353.db2.gz	KQQAMBCVHFMAIH-RQNDZEIBSA-N	0	0	424.526	2.299	40	10		HECBRN
COC(=O)c1ccc(Cn2cc(C=C3C(=O)NC(=S)N(C)C3=O)c3ccccc32)o1	ZINC000409394343	560719724	/nfs/dbraw/zinc/71/97/24/560719724.db2.gz	ZFIGUSXQLCKUAP-OQLLNIDSSA-N	0	0	423.450	2.326	40	10		HECBRN
COC(=O)c1ccc(-n2c(C)cc(C=C3C(=O)N(C)C(=S)N(C)C3=O)c2C)cc1	ZINC000005570578	560738114	/nfs/dbraw/zinc/73/81/14/560738114.db2.gz	JJZNPGDNDXOOLH-UHFFFAOYSA-N	0	0	411.483	2.479	40	10		HECBRN
CCN(CC)c1ccc(CNC(=O)[C@H]2CN(S(C)(=O)=O)c3ccccc3O2)cc1	ZINC000222909803	568530529	/nfs/dbraw/zinc/53/05/29/568530529.db2.gz	PCEJLOPLNARNQJ-HXUWFJFHSA-N	0	0	417.531	2.376	40	10		HECBRN
CCN(CC)c1ccc(CNC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)cc1	ZINC000224134866	568571178	/nfs/dbraw/zinc/57/11/78/568571178.db2.gz	OQXDTYSKVWXIKS-UHFFFAOYSA-N	0	0	415.515	2.384	40	10		HECBRN
C#CCOc1cc(N(C)C)ccc1/C=C1\NC(=O)N(Cc2ccc(C(=O)OC)o2)C1=O	ZINC000034720855	569360666	/nfs/dbraw/zinc/36/06/66/569360666.db2.gz	IAGVLQVOIPNVHF-BOPFTXTBSA-N	0	0	423.425	2.237	40	10		HECBRN
CC(=C\c1ccccc1)/C=C1/SC(=S)N(CC(=O)NN2CCN(C)CC2)C1=O	ZINC000027530476	569366207	/nfs/dbraw/zinc/36/62/07/569366207.db2.gz	MXWYDVLBTUMAIQ-KDOCSACZSA-N	0	0	416.572	2.113	40	10		HECBRN
O=C1c2ccccc2C(=O)c2c1cccc2N1C(=S)S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000012139584	569399673	/nfs/dbraw/zinc/39/96/73/569399673.db2.gz	WIXFDMHBYIZRIP-LSDHHAIUSA-N	0	0	415.517	2.466	40	10		HECBRN
COc1ccc([C@@H](OC)[C@H](O)COC(=O)/C=C/c2ccc(O)c(O)c2)cc1OC	ZINC000225415052	291209080	/nfs/dbraw/zinc/20/90/80/291209080.db2.gz	DSHOSPWAEFJLBW-RLPYETMNSA-N	0	0	404.415	2.420	40	10	biogenic,in-vitro	HECBRN
COc1ccc(N2CCN(C(=O)c3ccc(C)c(NS(C)(=O)=O)c3)CC2)cc1	ZINC000010112885	132345230	/nfs/dbraw/zinc/34/52/30/132345230.db2.gz	OGVHAGAVJILGIY-UHFFFAOYSA-N	0	0	403.504	2.338	40	10		HECBRN
C[C@@H](NC(=O)CCn1cnc2c(cnn2C)c1=O)c1ccc(N2CCCCC2)cc1	ZINC000019716254	132469327	/nfs/dbraw/zinc/46/93/27/132469327.db2.gz	KBXVRJYPGKWLHB-MRXNPFEDSA-N	0	0	408.506	2.388	40	10		HECBRN
CCOC(=O)C1=C(C)N(CCOC)C(=O)/C1=C\c1ccc(OC)c(OC)c1OC	ZINC000408588919	557495191	/nfs/dbraw/zinc/49/51/91/557495191.db2.gz	XERYYFXSKLSPRJ-QINSGFPZSA-N	0	0	405.447	2.422	40	10		HECBRN
Cc1ccc(-c2nnn(CC(=O)N[C@H](C)c3ccc(N4CCOCC4)cc3)n2)cc1	ZINC000019661725	558952707	/nfs/dbraw/zinc/95/27/07/558952707.db2.gz	ABDVGSBPOLEXGH-QGZVFWFLSA-N	0	0	406.490	2.363	40	10		HECBRN
COC(=O)c1ccc(-n2c(C)cc(C=C3C(=O)NC(=S)NC3=O)c2C)cc1Cl	ZINC000409001458	560663985	/nfs/dbraw/zinc/66/39/85/560663985.db2.gz	WAFBOMRCMAWJGK-UHFFFAOYSA-N	0	0	417.874	2.448	40	10		HECBRN
O=C(CN1C(=O)N/C(=C\c2ccc(N3CCOCC3)c(F)c2)C1=O)Nc1ccccc1	ZINC000409129968	560681622	/nfs/dbraw/zinc/68/16/22/560681622.db2.gz	VOTGLPAQTZEFNT-AQTBWJFISA-N	0	0	424.432	2.194	40	10		HECBRN
O=C(COc1cccc(C=C2C(=O)NC(=S)NC2=O)c1)Nc1ccc(Cl)cc1	ZINC000409222640	560698910	/nfs/dbraw/zinc/69/89/10/560698910.db2.gz	CTDVRCFVKKJIRE-UHFFFAOYSA-N	0	0	415.858	2.272	40	10		HECBRN
NC1=NC(=O)C(=Cc2ccc(OS(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)S1	ZINC000007004068	569198457	/nfs/dbraw/zinc/19/84/57/569198457.db2.gz	RDAQXWPNSYQJPT-UKTHLTGXSA-N	0	0	405.413	2.292	40	10		HECBRN
Cc1cccc(Nc2cc3c(n[n+]([O-])n3CCO)c3c2C(=O)c2ccccc2C3=O)c1	ZINC000012462843	569401613	/nfs/dbraw/zinc/40/16/13/569401613.db2.gz	BFOSBIZOPQDRHR-UHFFFAOYSA-N	0	0	414.421	2.489	40	10		HECBRN
C[C@]1(C(=O)[O-])[NH2+][C@@H](c2ccccc2O)[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21	ZINC000019848800	569431080	/nfs/dbraw/zinc/43/10/80/569431080.db2.gz	CXSBRJVTNIVWIT-QOIOWGMHSA-N	0	0	400.818	2.339	40	10		HECBRN
CCOC(=O)[C@@]1(c2ccccc2)N[C@@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(C)C(=O)[C@H]21	ZINC000004092879	557513023	/nfs/dbraw/zinc/51/30/23/557513023.db2.gz	CAPMGBJOKQSPKQ-XHOYROJHSA-N	0	0	421.497	2.087	40	10		HECBRN
CCNC(=O)c1cc(S(=O)(=O)N2CCN(c3ccc(OC)cc3)CC2)ccc1C	ZINC000408623722	557551291	/nfs/dbraw/zinc/55/12/91/557551291.db2.gz	POLQADCWBDGICD-UHFFFAOYSA-N	0	0	417.531	2.264	40	10		HECBRN
CCN(CCC(=O)N1CCC[C@@H]1c1ncc(C(N)=O)c(C)n1)c1ccc(OC)cc1	ZINC000019756032	558274196	/nfs/dbraw/zinc/27/41/96/558274196.db2.gz	UISUBHZHWNTNSN-LJQANCHMSA-N	0	0	411.506	2.473	40	10		HECBRN
C[C@@H]1CN(c2nc3c(c(=O)[nH]2)CCN(Cc2cc(Cl)ccc2O)C3)C[C@H](C)O1	ZINC000019497576	558896469	/nfs/dbraw/zinc/89/64/69/558896469.db2.gz	XPJYWTMQOKJMAW-BETUJISGSA-N	0	0	404.898	2.301	40	10		HECBRN
CC(C)[C@H]1NC2(C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12	ZINC000102729186	560731707	/nfs/dbraw/zinc/73/17/07/560731707.db2.gz	WNJRJDCMWAWMBB-RCCFBDPRSA-N	0	0	406.413	2.377	40	10		HECBRN
CC(NCc1ccc(S(N)(=O)=O)cc1)=C1C(C)=NN(c2ccc(F)cc2)C1=O	ZINC000103916485	560734914	/nfs/dbraw/zinc/73/49/14/560734914.db2.gz	WYLGWFNADYNDOD-PDGQHHTCSA-N	0	0	402.451	2.259	40	10		HECBRN
CN(C)c1ccc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C(O)c2cccnc2)cc1	ZINC000004140117	560893290	/nfs/dbraw/zinc/89/32/90/560893290.db2.gz	LISUYWICDWWBQD-DAYGRLMNSA-N	0	0	408.380	2.252	40	10		HECBRN
CN(c1ccc(OCC(=O)NCc2ccc(N3CCCC3)cc2)cc1)S(C)(=O)=O	ZINC000224845877	568599942	/nfs/dbraw/zinc/59/99/42/568599942.db2.gz	OGVDSBVTBBJQDR-UHFFFAOYSA-N	0	0	417.531	2.378	40	10		HECBRN
O=C(CN1C(=O)/C(=C/c2cccc(Cl)c2)SC1=S)N[C@@H]1CSC[C@@H]1O	ZINC000054361027	569072363	/nfs/dbraw/zinc/07/23/63/569072363.db2.gz	HMBHGKUAAXGDIM-COLVEZFJSA-N	0	0	414.961	2.134	40	10		HECBRN
COc1ccc(N2CCN(C(=O)c3ccc(OC)c([N+](=O)[O-])c3)CC2)c([N+](=O)[O-])c1	ZINC000035104476	569360858	/nfs/dbraw/zinc/36/08/58/569360858.db2.gz	KKEZEXFJJWWTRS-UHFFFAOYSA-N	0	0	416.390	2.483	40	10		HECBRN
CCN(CC)c1ccc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)cc1	ZINC000041077731	520880874	/nfs/dbraw/zinc/88/08/74/520880874.db2.gz	OWRJQLCFSBFYNF-OVPUCLHSSA-N	0	0	405.505	2.154	40	10		HECBRN
CS(=O)(=O)Nc1ccc(C(=O)NCc2ccc(N3CCOCC3)cc2)c(Cl)c1	ZINC000019934365	558311450	/nfs/dbraw/zinc/31/14/50/558311450.db2.gz	CBJZWMNPMZTFTN-UHFFFAOYSA-N	0	0	423.922	2.478	40	10		HECBRN
COc1ccc(N2CCN(S(=O)(=O)c3ccc(N4CCCC4=O)cc3)CC2)cc1	ZINC000020458605	558371465	/nfs/dbraw/zinc/37/14/65/558371465.db2.gz	HILMQWOMQKRZRD-UHFFFAOYSA-N	0	0	415.515	2.333	40	10		HECBRN
O=c1[nH]c(N2CCOCC2)nc2c1CCN(Cc1ccc(N3CCCCC3)cc1)C2	ZINC000072347204	558943923	/nfs/dbraw/zinc/94/39/23/558943923.db2.gz	UBJSIFDSNDOUMW-UHFFFAOYSA-N	0	0	409.534	2.155	40	10		HECBRN
C[C@H]1CN(c2nc3c(c(=O)[nH]2)CCN(Cc2cc(Cl)ccc2O)C3)C[C@H](C)O1	ZINC000072347281	558944245	/nfs/dbraw/zinc/94/42/45/558944245.db2.gz	XPJYWTMQOKJMAW-STQMWFEESA-N	0	0	404.898	2.301	40	10		HECBRN
Cc1cc(C(=O)N[C@@H](C)c2ccc(N3CCCCC3)cc2)c2c(=O)[nH]c(=O)n(C)c2n1	ZINC000019716360	558978135	/nfs/dbraw/zinc/97/81/35/558978135.db2.gz	BZNNRGPIHGIQSH-HNNXBMFYSA-N	0	0	421.501	2.412	40	10		HECBRN
CN1C(=O)/C(=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)SC1=S	ZINC000409138260	560682870	/nfs/dbraw/zinc/68/28/70/560682870.db2.gz	ZDSPIBAOQZXJKS-YBEGLDIGSA-N	0	0	401.513	2.331	40	10		HECBRN
Cn1c2ccc(/C=C3/SC(=S)N(NC(=O)c4ccccc4)C3=O)cc2n(C)c1=O	ZINC000409180347	560688227	/nfs/dbraw/zinc/68/82/27/560688227.db2.gz	WPKPOQZPUJDETR-LFIBNONCSA-N	0	0	424.507	2.423	40	10		HECBRN
Cc1cccc(NC(=O)COc2cccc(C=C3C(=O)NC(=S)NC3=O)c2)c1C	ZINC000409263454	560704535	/nfs/dbraw/zinc/70/45/35/560704535.db2.gz	KYDSZRGVGFBFAL-UHFFFAOYSA-N	0	0	409.467	2.235	40	10		HECBRN
CN1C(=O)C(=Cc2cn(CC(=O)N3CCCCC3)c3ccccc23)C(=O)N(C)C1=S	ZINC000006287788	560741009	/nfs/dbraw/zinc/74/10/09/560741009.db2.gz	QXORONZEODVYQP-UHFFFAOYSA-N	0	0	424.526	2.253	40	10		HECBRN
CCN(CC)C(=O)Cn1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c2ccccc21	ZINC000006629816	560744534	/nfs/dbraw/zinc/74/45/34/560744534.db2.gz	RETZSIUXERYAQF-UHFFFAOYSA-N	0	0	412.515	2.108	40	10		HECBRN
COC(=O)c1cc(S(=O)(=O)NCc2ccc(N3CCOCC3)cc2)ccc1C	ZINC000223857764	568561027	/nfs/dbraw/zinc/56/10/27/568561027.db2.gz	OJHWAVXLUSQKBQ-UHFFFAOYSA-N	0	0	404.488	2.097	40	10		HECBRN
CCN(CC)c1ccc(CNS(=O)(=O)c2nnc(NC(=O)C(C)C)s2)cc1	ZINC000225304600	568628818	/nfs/dbraw/zinc/62/88/18/568628818.db2.gz	NLYITWKENXLARS-UHFFFAOYSA-N	0	0	411.553	2.457	40	10		HECBRN
COc1ccc(N2CCN(C(=O)COc3ccc([N+](=O)[O-])cc3)CC2)c([N+](=O)[O-])c1	ZINC000033601694	569360142	/nfs/dbraw/zinc/36/01/42/569360142.db2.gz	CQDCCZSLTFWUIV-UHFFFAOYSA-N	0	0	416.390	2.239	40	10		HECBRN
CCN(CC)c1ccc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc1Br	ZINC000408548034	557370844	/nfs/dbraw/zinc/37/08/44/557370844.db2.gz	CDWBBVVBLRBGSN-UKTHLTGXSA-N	0	0	410.268	2.361	40	10		HECBRN
COc1ccc(S(=O)(=O)NCc2ccc(N(C)C)cc2)cc1C(=O)N1CCCC1	ZINC000113941541	559182436	/nfs/dbraw/zinc/18/24/36/559182436.db2.gz	TWLQYZVXEOVKPT-UHFFFAOYSA-N	0	0	417.531	2.476	40	10		HECBRN
CCN(c1ccc(C(=O)NCc2ccc(N3CCOCC3)cc2)cc1)S(C)(=O)=O	ZINC000113945365	559182549	/nfs/dbraw/zinc/18/25/49/559182549.db2.gz	LVUOTPPTKCIZRW-UHFFFAOYSA-N	0	0	417.531	2.239	40	10		HECBRN
COC(=O)COc1ccc(/C=C2\C(=O)N(C[C@H]3CCCO3)C(C)=C2C(=O)OC)cc1	ZINC000408785857	560641456	/nfs/dbraw/zinc/64/14/56/560641456.db2.gz	IQWVOODDVVCPCD-LVSMMTLPSA-N	0	0	415.442	2.090	40	10		HECBRN
O=C1NC(=S)NC(=O)C1=Cc1ccc(OS(=O)(=O)c2ccc(Cl)cc2)cc1	ZINC000409068601	560672691	/nfs/dbraw/zinc/67/26/91/560672691.db2.gz	HHSIXOBLPZSCEL-UHFFFAOYSA-N	0	0	422.871	2.022	40	10		HECBRN
O=C(CN1C(=O)N/C(=C\c2ccc(N3CCOCC3)cc2)C1=O)Nc1ccc(F)cc1	ZINC000409093660	560674587	/nfs/dbraw/zinc/67/45/87/560674587.db2.gz	AYOAGLULRJHRFW-UYRXBGFRSA-N	0	0	424.432	2.194	40	10		HECBRN
COCCNC(=O)CN1C(=O)S/C(=C\c2ccc(N3CCCC3)c(C)c2)C1=O	ZINC000409219648	560697988	/nfs/dbraw/zinc/69/79/88/560697988.db2.gz	SSUCUZATNLRAOS-ATVHPVEESA-N	0	0	403.504	2.394	40	10		HECBRN
COc1ccc(N2CCN(C(=O)c3cccc(N(C)S(C)(=O)=O)c3)CC2)cc1	ZINC000222410145	568515331	/nfs/dbraw/zinc/51/53/31/568515331.db2.gz	TVVQTSBQKXRSFI-UHFFFAOYSA-N	0	0	403.504	2.053	40	10		HECBRN
CCN(CC)c1ccc(CNS(=O)(=O)c2ccc(OC)c(C(=O)NC)c2)cc1	ZINC000223235966	568541982	/nfs/dbraw/zinc/54/19/82/568541982.db2.gz	MISMQSVPUGWULC-UHFFFAOYSA-N	0	0	405.520	2.380	40	10		HECBRN
COc1ccc(N(C)CCNC(=O)c2cccc(N3CCCCS3(=O)=O)c2)cc1	ZINC000224394903	568580151	/nfs/dbraw/zinc/58/01/51/568580151.db2.gz	KITZAKKELMHULE-UHFFFAOYSA-N	0	0	417.531	2.491	40	10		HECBRN
O=C1CCC(=O)N1c1ccc(S(=O)(=O)NCc2ccc(N3CCCC3)cc2)cc1	ZINC000225087356	568613259	/nfs/dbraw/zinc/61/32/59/568613259.db2.gz	NFLNJRBEOUPKDX-UHFFFAOYSA-N	0	0	413.499	2.419	40	10		HECBRN
O=C1c2ccccc2C(=O)C12[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]1[C@@H]1CCCN12	ZINC000222362237	568751285	/nfs/dbraw/zinc/75/12/85/568751285.db2.gz	HEHFOPZHMIPVSA-IPMKNSEASA-N	0	0	400.434	2.084	40	10		HECBRN
Cc1c([C@@H]2CC(c3ccc(O)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cnn1C	ZINC000227173465	568828506	/nfs/dbraw/zinc/82/85/06/568828506.db2.gz	AJXNYOMFLRPVLR-FQEVSTJZSA-N	0	0	411.487	2.437	40	10		HECBRN
COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OC(=O)c1ccccc1Cl	ZINC000003032198	568844979	/nfs/dbraw/zinc/84/49/79/568844979.db2.gz	HVZQBJYWUOJGQQ-UHFFFAOYSA-N	0	0	416.842	2.482	40	10		HECBRN
O=C(CCN1C(=O)/C(=C/c2ccccc2F)SC1=S)N[C@@H]1CSC[C@@H]1O	ZINC000054361056	569072333	/nfs/dbraw/zinc/07/23/33/569072333.db2.gz	APKAKVBNXUCFRT-PTRWATSXSA-N	0	0	412.533	2.010	40	10		HECBRN
O=C(COc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1)Nc1ccc(Cl)cc1	ZINC000199283759	569361418	/nfs/dbraw/zinc/36/14/18/569361418.db2.gz	YIZLGAFZHLKZIM-UHFFFAOYSA-N	0	0	415.858	2.272	40	10		HECBRN
O=S(=O)(NCCc1ccc(O)c(O)c1)c1ccc(I)cc1	ZINC000016429143	558790895	/nfs/dbraw/zinc/79/08/95/558790895.db2.gz	VDTMJBZEODYNIV-UHFFFAOYSA-N	0	0	419.240	2.223	40	10		HECBRN
COc1ccc(C=C2C(=O)NC(=S)NC2=O)c(OCc2cccc([N+](=O)[O-])c2)c1	ZINC000408870834	560648805	/nfs/dbraw/zinc/64/88/05/560648805.db2.gz	XOXRIVPKGLGUSX-UHFFFAOYSA-N	0	0	413.411	2.097	40	10		HECBRN
COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c1C	ZINC000408987477	560661856	/nfs/dbraw/zinc/66/18/56/560661856.db2.gz	BEFRCDFYTPZUIG-UHFFFAOYSA-N	0	0	412.402	2.445	40	10		HECBRN
Cc1cc(N2CCOCC2)ccc1/C=C1\NC(=O)N(CC(=O)Nc2ccccc2)C1=O	ZINC000409098884	560676378	/nfs/dbraw/zinc/67/63/78/560676378.db2.gz	RBDXUJBAGVVIJD-ZHZULCJRSA-N	0	0	420.469	2.363	40	10		HECBRN
O=C(CN1C(=O)N/C(=C\c2ccc(N3CCOCC3)cc2)C1=O)Nc1ccccc1F	ZINC000409103284	560677562	/nfs/dbraw/zinc/67/75/62/560677562.db2.gz	GIUZXGIJHPQCAI-UYRXBGFRSA-N	0	0	424.432	2.194	40	10		HECBRN
CCCCNC(=O)CN1C(=O)S/C(=C\c2ccc(N3CCOCC3)cc2)C1=O	ZINC000409211471	560695244	/nfs/dbraw/zinc/69/52/44/560695244.db2.gz	NWYYKYAVEKFYCW-LGMDPLHJSA-N	0	0	403.504	2.476	40	10		HECBRN
Cc1ccc(C)c(NC(=O)COc2ccccc2C=C2C(=O)NC(=S)NC2=O)c1	ZINC000409255199	560703087	/nfs/dbraw/zinc/70/30/87/560703087.db2.gz	HJFWVXRUZMLZLB-UHFFFAOYSA-N	0	0	409.467	2.235	40	10		HECBRN
O=C(COc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1)Nc1ccccc1Cl	ZINC000409273262	560705113	/nfs/dbraw/zinc/70/51/13/560705113.db2.gz	WSEPKEATNQAWDS-UHFFFAOYSA-N	0	0	415.858	2.272	40	10		HECBRN
COCCCN1C(=O)/C(=C\c2ccc(OC)c(OC)c2OC)C(C(=O)OC)=C1C	ZINC000006348234	560741057	/nfs/dbraw/zinc/74/10/57/560741057.db2.gz	RJHGCGUNSWWUHX-QINSGFPZSA-N	0	0	405.447	2.422	40	10		HECBRN
CCCCSC1=NC(=O)C2=c3ccccc3=N[C@@H](c3ccc(N(C)C)cc3)N2N1	ZINC000588228200	560743621	/nfs/dbraw/zinc/74/36/21/560743621.db2.gz	GMUGTNGZUBUEPF-HXUWFJFHSA-N	0	0	407.543	2.429	40	10		HECBRN
CCOC(=O)[C@]1(c2ccccc2)N[C@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(C)C(=O)[C@H]21	ZINC000245229620	569313804	/nfs/dbraw/zinc/31/38/04/569313804.db2.gz	CAPMGBJOKQSPKQ-PWSZPPJVSA-N	0	0	421.497	2.087	40	10		HECBRN
COCCn1c(C)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c1C	ZINC000108211146	569353480	/nfs/dbraw/zinc/35/34/80/569353480.db2.gz	UHFQRDLQDMWXQH-YBEGLDIGSA-N	0	0	401.419	2.224	40	10		HECBRN
COc1ccc(N2CCN(C(=O)COc3ccccc3[N+](=O)[O-])CC2)c([N+](=O)[O-])c1	ZINC000033736390	569360429	/nfs/dbraw/zinc/36/04/29/569360429.db2.gz	DJQADSWJERCUBT-UHFFFAOYSA-N	0	0	416.390	2.239	40	10		HECBRN
O=c1/c(=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)sc2nc3ccccc3n12	ZINC000197502989	569361321	/nfs/dbraw/zinc/36/13/21/569361321.db2.gz	YENFSPKMGNSCMM-PDGQHHTCSA-N	0	0	408.439	2.202	40	10		HECBRN
COc1cc([C@@H]2c3c(cc(O)c(O)c3OC)C[C@@H](CO)[C@H]2CO)cc(OC)c1OC	ZINC000225257947	291206912	/nfs/dbraw/zinc/20/69/12/291206912.db2.gz	GTTIZNSGYQWIRL-IYOUNJFTSA-N	0	0	420.458	2.037	40	10	biogenic,in-vitro	HECBRN
O=c1[nH]c(-c2cccnc2)nc2c1CCN(Cc1ccc(N3CCOCC3)cc1)C2	ZINC000012666194	132365994	/nfs/dbraw/zinc/36/59/94/132365994.db2.gz	JMMPQCWKPFHLCB-UHFFFAOYSA-N	0	0	403.486	2.227	40	10		HECBRN
CC(=C\c1ccccc1)/C=C1\SC(=S)N(CC(=O)NN2CCN(C)CC2)C1=O	ZINC000005376112	557649243	/nfs/dbraw/zinc/64/92/43/557649243.db2.gz	MXWYDVLBTUMAIQ-GXDIDPINSA-N	0	0	416.572	2.113	40	10		HECBRN
CCN(CC)c1ccc([C@H]2C(C(=O)N3CCN(C)CC3)=C(C)Nc3ncnn32)cc1	ZINC000054672239	558868687	/nfs/dbraw/zinc/86/86/87/558868687.db2.gz	YMOITWHWEKWGAG-FQEVSTJZSA-N	0	0	409.538	2.187	40	10		HECBRN
O=C1/C(=C/N2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)SC(=S)N1C[C@@H]1CCCO1	ZINC000098037940	559126105	/nfs/dbraw/zinc/12/61/05/559126105.db2.gz	JKMBXYXFPVOBRR-GDYKFJRLSA-N	0	0	417.556	2.148	40	10		HECBRN
COCCNC(=O)CN1C(=O)S/C(=C\c2ccc(N3CCCC3)cc2C)C1=O	ZINC000409212266	560695652	/nfs/dbraw/zinc/69/56/52/560695652.db2.gz	OKIBTWAHJZCLHW-ATVHPVEESA-N	0	0	403.504	2.394	40	10		HECBRN
C/C(NN1CCOCC1)=C1/C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1c1ccccc1	ZINC000017087650	560862834	/nfs/dbraw/zinc/86/28/34/560862834.db2.gz	LQAMIXOUEBAGOV-CYVLTUHYSA-N	0	0	407.430	2.457	40	10		HECBRN
O=C(Nc1ccccc1)N1C[C@@H]2COCCN2C2(CN(Cc3ccccc3O)C2)C1	ZINC000604381887	568489220	/nfs/dbraw/zinc/48/92/20/568489220.db2.gz	TUYHXUJZDQTRQT-HXUWFJFHSA-N	0	0	408.502	2.195	40	10	biogenic,in-vitro	HECBRN
CN1C(=O)C(=Cc2cn(CC(=O)NC3CCCC3)c3ccccc23)C(=O)N(C)C1=S	ZINC000059087214	568700237	/nfs/dbraw/zinc/70/02/37/568700237.db2.gz	KTQFGVGMOHTCNA-UHFFFAOYSA-N	0	0	424.526	2.299	40	10		HECBRN
COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(Br)c(Cl)c1O	ZINC000059140104	568701985	/nfs/dbraw/zinc/70/19/85/568701985.db2.gz	RTMPOFUYCDWIFX-UHFFFAOYSA-N	0	0	419.684	2.415	40	10		HECBRN
O=C(CCN1C(=O)/C(=C/c2ccccc2F)SC1=S)N[C@@H]1CSC[C@H]1O	ZINC000054361058	569072353	/nfs/dbraw/zinc/07/23/53/569072353.db2.gz	APKAKVBNXUCFRT-HBMOZRESSA-N	0	0	412.533	2.010	40	10		HECBRN
O=C(CCCN1C(=O)/C(=C/c2ccccc2)SC1=S)N[C@H]1CSC[C@@H]1O	ZINC000054361072	569072359	/nfs/dbraw/zinc/07/23/59/569072359.db2.gz	UKDRKUOLPPMLPU-DDBGXBMASA-N	0	0	408.570	2.261	40	10		HECBRN
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(N(C)C)cc3OCC#N)C2=O)o1	ZINC000033765342	569360451	/nfs/dbraw/zinc/36/04/51/569360451.db2.gz	MLRUYYHLIAYBPR-YBEGLDIGSA-N	0	0	424.413	2.127	40	10		HECBRN
NC(=O)COc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3)C2=O)cc1	ZINC000021345457	558436989	/nfs/dbraw/zinc/43/69/89/558436989.db2.gz	HTYADBLKMQKAFG-GDNBJRDFSA-N	0	0	413.480	2.097	40	10		HECBRN
CS(=O)(=O)N1C[C@H](C(=O)NCc2ccc(N3CCCC3)cc2)Oc2ccccc21	ZINC000022523615	558495253	/nfs/dbraw/zinc/49/52/53/558495253.db2.gz	QZBXXSJIRXOEAP-HXUWFJFHSA-N	0	0	415.515	2.130	40	10		HECBRN
O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCc1ccc(N2CCCCC2)cc1	ZINC000013667793	558560122	/nfs/dbraw/zinc/56/01/22/558560122.db2.gz	PCKXLPZDGBRKKL-UHFFFAOYSA-N	0	0	413.499	2.138	40	10		HECBRN
COc1cc(C=C2C(=O)NC(=S)N(C)C2=O)ccc1Oc1ccc([N+](=O)[O-])cn1	ZINC000408912469	560652553	/nfs/dbraw/zinc/65/25/53/560652553.db2.gz	GRSUNPMXIKDAHF-KPKJPENVSA-N	0	0	414.399	2.047	40	10		HECBRN
Cc1ccc(NC(=O)COc2ccc(C=C3C(=O)N(C)C(=O)N(C)C3=O)cc2)cc1	ZINC000409007886	560664859	/nfs/dbraw/zinc/66/48/59/560664859.db2.gz	RHOZVYMUKNYUFH-UHFFFAOYSA-N	0	0	407.426	2.446	40	10		HECBRN
CCN(CC)c1ccc([C@H]2N=c3ccccc3=C3C(=O)N=C(SC)NN32)c(OC)c1	ZINC000588226343	560743179	/nfs/dbraw/zinc/74/31/79/560743179.db2.gz	SWQWAYPWTSHQDO-FQEVSTJZSA-N	0	0	423.542	2.047	40	10		HECBRN
COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCc1cccc([N+](=O)[O-])c1	ZINC000113833914	560805206	/nfs/dbraw/zinc/80/52/06/560805206.db2.gz	ICGCEJOUXQSXLB-UHFFFAOYSA-N	0	0	413.411	2.097	40	10		HECBRN
COc1ccc(N2CCN(C(=S)NC(=O)/C=C/c3ccco3)CC2)c([N+](=O)[O-])c1	ZINC000017090595	560865460	/nfs/dbraw/zinc/86/54/60/560865460.db2.gz	NPBAOOZFHLVGCU-FNORWQNLSA-N	0	0	416.459	2.433	40	10		HECBRN
CN(C)c1ccc([C@@H](c2nnnn2CCc2ccccc2)N2CCN(C)CC2)cc1	ZINC000020121108	560880700	/nfs/dbraw/zinc/88/07/00/560880700.db2.gz	PYUIQSQUPMGDLC-QFIPXVFZSA-N	0	0	405.550	2.319	40	10		HECBRN
CCOC(=O)[C@]1(c2ccccc2)N[C@H](c2ccc(N(C)C)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21	ZINC000229919934	569287275	/nfs/dbraw/zinc/28/72/75/569287275.db2.gz	CAPMGBJOKQSPKQ-DBYOASNMSA-N	0	0	421.497	2.087	40	10		HECBRN
O=C1NC(=Nc2ccccn2)SC1=Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	ZINC000054361091	571308050	/nfs/dbraw/zinc/30/80/50/571308050.db2.gz	XRGILIIYWIVZFT-SXGWCWSVSA-N	0	0	406.423	2.777	40	10		HECBRN
CCN1CCCc2cc(CN3CCc4c(nc(N5CCOCC5)[nH]c4=O)C3)ccc21	ZINC000072347206	558943927	/nfs/dbraw/zinc/94/39/27/558943927.db2.gz	MPOGNFJHYJVYCL-UHFFFAOYSA-N	0	0	409.534	2.350	40	10		HECBRN
CCOc1ccc(NC(=O)[C@@H](N=Nc2ccc(S(N)(=O)=O)cc2)C(C)=O)cc1	ZINC000104123616	559158199	/nfs/dbraw/zinc/15/81/99/559158199.db2.gz	HCSHEVGLVYXIJU-NFFVOIMASA-N	0	0	404.448	2.413	40	10		HECBRN
COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccc(N3CCOCC3)cc2)c1	ZINC000115715461	559188062	/nfs/dbraw/zinc/18/80/62/559188062.db2.gz	KNGMTOCNLJDIGJ-UHFFFAOYSA-N	0	0	424.906	2.442	40	10		HECBRN
O=C1NC(=S)NC(=O)C1=Cc1cc(Cl)ccc1OS(=O)(=O)c1ccccc1	ZINC000409064969	560672220	/nfs/dbraw/zinc/67/22/20/560672220.db2.gz	JRLFWIGFHZMANW-UHFFFAOYSA-N	0	0	422.871	2.022	40	10		HECBRN
CC1CCN(C(=O)Cn2cc(C=C3C(=O)NC(=S)N(C)C3=O)c3ccccc32)CC1	ZINC000409149516	560683923	/nfs/dbraw/zinc/68/39/23/560683923.db2.gz	IRPQLVLQVGWYAX-BOPFTXTBSA-N	0	0	424.526	2.156	40	10		HECBRN
CN(C)c1ccc([C@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C(O)c2cccnc2)cc1	ZINC000011859300	560775364	/nfs/dbraw/zinc/77/53/64/560775364.db2.gz	LISUYWICDWWBQD-HDMKZQKVSA-N	0	0	408.380	2.252	40	10		HECBRN
CN(C)c1ccc([C@H](c2nnnn2CCc2ccccc2)N2CCN(C)CC2)cc1	ZINC000020121109	560880766	/nfs/dbraw/zinc/88/07/66/560880766.db2.gz	PYUIQSQUPMGDLC-JOCHJYFZSA-N	0	0	405.550	2.319	40	10		HECBRN
C[C@@H](NC(=O)Cn1cnc2c(cnn2C)c1=O)c1ccc(N2CCC(C)CC2)cc1	ZINC000019716137	132469318	/nfs/dbraw/zinc/46/93/18/132469318.db2.gz	UWORTCOKOLYOQD-MRXNPFEDSA-N	0	0	408.506	2.244	40	10		HECBRN
N=C1/C(=C/c2ccc(Br)cc2)C(=O)N=C2SC(N3CCOCC3)=NN21	ZINC000041084478	526837606	/nfs/dbraw/zinc/83/76/06/526837606.db2.gz	LTSNIYCIOPCNLU-CFIXHINXSA-N	0	0	420.292	2.358	40	10		HECBRN
CCOC(=O)N1CCN(C(=O)CN2C(=O)/C(=C/c3ccccc3)SC2=S)CC1	ZINC000005370671	557647152	/nfs/dbraw/zinc/64/71/52/557647152.db2.gz	BOHLXQSTNFUFAS-QINSGFPZSA-N	0	0	419.528	2.189	40	10		HECBRN
CCOC(=O)c1ccc(N2[N-]C(=O)/C(=C/c3cc([N+](=O)[O-])cc(C)c3[O-])C2=O)cc1	ZINC000037613787	558805840	/nfs/dbraw/zinc/80/58/40/558805840.db2.gz	QMNCAPXYICOGMX-YBEGLDIGSA-N	0	0	411.370	2.247	40	10		HECBRN
Cc1ccc(NC(=O)COc2ccccc2C=C2C(=O)NC(=S)N(C)C2=O)cc1	ZINC000408914265	560653760	/nfs/dbraw/zinc/65/37/60/560653760.db2.gz	PBWKLVFBRUELAX-LFIBNONCSA-N	0	0	409.467	2.269	40	10		HECBRN
COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(N3CCOCC3)cc2OC)C1=O	ZINC000409221373	560698697	/nfs/dbraw/zinc/69/86/97/560698697.db2.gz	PLBKRDLRZVWBLI-HMHNVIDESA-N	0	0	406.460	2.130	40	10		HECBRN
COc1ccc(N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)c([N+](=O)[O-])c1	ZINC000013632943	560825769	/nfs/dbraw/zinc/82/57/69/560825769.db2.gz	ZWSSSWPQVDWHHQ-UHFFFAOYSA-N	0	0	422.419	2.023	40	10		HECBRN
O=C(CCN1C(=O)/C(=C/c2ccccc2F)SC1=S)N[C@H]1CSC[C@H]1O	ZINC000054361059	569072371	/nfs/dbraw/zinc/07/23/71/569072371.db2.gz	APKAKVBNXUCFRT-RBVCKMPFSA-N	0	0	412.533	2.010	40	10		HECBRN
COCCn1nnnc1[C@H](c1cccs1)N1CCN(c2ccc(OC)cc2)CC1	ZINC000019594150	132468285	/nfs/dbraw/zinc/46/82/85/132468285.db2.gz	HFTNYDUNNMALQQ-IBGZPJMESA-N	0	0	414.535	2.301	40	10		HECBRN
COc1cc([C@H]2c3c(cc(O)c(O)c3OC)C[C@@H](CO)[C@@H]2CO)cc(OC)c1OC	ZINC000072320157	522968964	/nfs/dbraw/zinc/96/89/64/522968964.db2.gz	GTTIZNSGYQWIRL-SUNYJGFJSA-N	0	0	420.458	2.037	40	10	biogenic,in-vitro	HECBRN
O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCCCO)ccc(NCCCCO)c21	ZINC000005386601	557650198	/nfs/dbraw/zinc/65/01/98/557650198.db2.gz	LHBFYZKHRRLTFH-UHFFFAOYSA-N	0	0	414.458	2.242	40	10		HECBRN
O=C1NC(=S)NC(=O)C1=Cc1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1	ZINC000409086353	560674769	/nfs/dbraw/zinc/67/47/69/560674769.db2.gz	ZGJZXXHXWLQDOV-UHFFFAOYSA-N	0	0	414.355	2.210	40	10		HECBRN
COCCn1c(C)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c1C	ZINC000409200786	560692686	/nfs/dbraw/zinc/69/26/86/560692686.db2.gz	IZEIUJWBKRIJJC-WOJGMQOQSA-N	0	0	414.437	2.422	40	10		HECBRN
CC(C)CNC(=O)CN1C(=O)S/C(=C\c2ccc(N3CCOCC3)cc2)C1=O	ZINC000409211404	560695240	/nfs/dbraw/zinc/69/52/40/560695240.db2.gz	NDBKIAHSYIUZKO-BOPFTXTBSA-N	0	0	403.504	2.332	40	10		HECBRN
CCSC1=NC(=O)C2=c3ccccc3=N[C@H](c3ccc(N(CC)CC)cc3)N2N1	ZINC000588225000	560742667	/nfs/dbraw/zinc/74/26/67/560742667.db2.gz	FZUVPVVXMIFNIB-FQEVSTJZSA-N	0	0	407.543	2.429	40	10		HECBRN
COc1ccc(N2CCN(C(=O)c3cccc(N(C)S(C)(=O)=O)c3C)CC2)cc1	ZINC000222430922	568515675	/nfs/dbraw/zinc/51/56/75/568515675.db2.gz	YNDRURZPZFDKIZ-UHFFFAOYSA-N	0	0	417.531	2.362	40	10		HECBRN
COc1cccc(/C=C2\SC(=S)N(CCCC(=O)N3CCN(C)CC3)C2=O)c1	ZINC000020226845	568595227	/nfs/dbraw/zinc/59/52/27/568595227.db2.gz	QFRZCVBDQZLRSH-VKAVYKQESA-N	0	0	419.572	2.451	40	10		HECBRN
COc1ccc(/C=C2/SC(=S)N(CC(=O)NC3=NCCS3)C2=O)cc1OC	ZINC000027530631	569366219	/nfs/dbraw/zinc/36/62/19/569366219.db2.gz	UTSUCWGDEUOVLT-MDWZMJQESA-N	0	0	423.541	2.124	40	10		HECBRN
COc1ccc(N2CCN(C(=O)c3cccc(NS(C)(=O)=O)c3C)CC2)cc1	ZINC000010112785	132345178	/nfs/dbraw/zinc/34/51/78/132345178.db2.gz	DKPASKXBKLKCQT-UHFFFAOYSA-N	0	0	403.504	2.338	40	10		HECBRN
COc1ccc(N(CC(=O)NCc2ccc(N3CCCC3)cc2)S(C)(=O)=O)cc1	ZINC000013612397	558549019	/nfs/dbraw/zinc/54/90/19/558549019.db2.gz	KVYCJGMQHIVMAL-UHFFFAOYSA-N	0	0	417.531	2.378	40	10		HECBRN
Cc1nc2[nH]cnn2c(=O)c1CC(=O)N[C@@H](C)c1ccc(N2CCC(C)CC2)cc1	ZINC000036752396	558802838	/nfs/dbraw/zinc/80/28/38/558802838.db2.gz	AUMUXKNIURLNNL-HNNXBMFYSA-N	0	0	408.506	2.382	40	10		HECBRN
COc1cc([C@@H]2c3c(cc(O)c(O)c3OC)C[C@@H](CO)[C@@H]2CO)cc(OC)c1OC	ZINC000072320156	560078142	/nfs/dbraw/zinc/07/81/42/560078142.db2.gz	GTTIZNSGYQWIRL-DEYYWGMASA-N	0	0	420.458	2.037	40	10	biogenic,in-vitro	HECBRN
COCCN1C(=O)/C(=C/c2cc3c(cc2OC)OCO3)C(=O)N(c2ccccc2)C1=O	ZINC000409011501	560665466	/nfs/dbraw/zinc/66/54/66/560665466.db2.gz	GTBYUUVJHGGUEV-YBEGLDIGSA-N	0	0	424.409	2.449	40	10		HECBRN
COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(N3CCOCC3)cc2OC)C1=O	ZINC000409221374	560698747	/nfs/dbraw/zinc/69/87/47/560698747.db2.gz	PLBKRDLRZVWBLI-SEJMYLSOSA-N	0	0	406.460	2.130	40	10		HECBRN
COC(=O)CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=C(C)NCc1cccnc1	ZINC000017088213	560863239	/nfs/dbraw/zinc/86/32/39/560863239.db2.gz	IZBPAFXZODVOIV-UYRXBGFRSA-N	0	0	409.402	2.319	40	10		HECBRN
CCN1C(=O)/C(=C\c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)SC1=S	ZINC000023200470	568509506	/nfs/dbraw/zinc/50/95/06/568509506.db2.gz	UGLNTNYASOOMKV-LFIBNONCSA-N	0	0	422.528	2.154	40	10		HECBRN
CS(=O)(=O)N(CC(=O)NCc1ccc(N2CCCC2)cc1)Cc1ccccc1	ZINC000222900370	568530120	/nfs/dbraw/zinc/53/01/20/568530120.db2.gz	DESHNPRJUZSXGL-UHFFFAOYSA-N	0	0	401.532	2.365	40	10		HECBRN
COC(=O)c1cc(S(=O)(=O)NCc2ccc(N3CCOCC3)cc2)ccc1Cl	ZINC000223860952	568561192	/nfs/dbraw/zinc/56/11/92/568561192.db2.gz	LGMXYPOIWWZCBW-UHFFFAOYSA-N	0	0	424.906	2.442	40	10		HECBRN
CCOC(=O)[C@@H](Cc1ccccc1)N1C(=O)C(=CNc2nc[nH]n2)SC1=S	ZINC000256055920	568774978	/nfs/dbraw/zinc/77/49/78/568774978.db2.gz	ZAJMZLJJYMRXRT-FNWMBBJUSA-N	0	0	403.489	2.093	40	10		HECBRN
O=C1/C(=C/N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)SC(=S)N1C[C@@H]1CCCO1	ZINC000008764833	569031934	/nfs/dbraw/zinc/03/19/34/569031934.db2.gz	JKMBXYXFPVOBRR-ZEIXSXTKSA-N	0	0	417.556	2.148	40	10		HECBRN
CCOC(=O)CN1C(=O)S/C(=C\c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C1=O	ZINC000009311711	132338452	/nfs/dbraw/zinc/33/84/52/132338452.db2.gz	KYCWOGWZDXTGON-GDNBJRDFSA-N	0	0	421.431	2.031	40	10		HECBRN
CCS(=O)(=O)N(C)c1cccc(C(=O)N2CCN(c3ccc(OC)cc3)CC2)c1	ZINC000225968402	521659141	/nfs/dbraw/zinc/65/91/41/521659141.db2.gz	YJZRRXLMBLDGLF-UHFFFAOYSA-N	0	0	417.531	2.444	40	10		HECBRN
CS(=O)(=O)Nc1ccc(Cl)c(C(=O)NCc2ccc(N3CCOCC3)cc2)c1	ZINC000020459836	558372151	/nfs/dbraw/zinc/37/21/51/558372151.db2.gz	IUIDZIDGEWBSGD-UHFFFAOYSA-N	0	0	423.922	2.478	40	10		HECBRN
CCN1CCCc2cc(CNC(=O)Cn3nc(OC)c4ccccc4c3=O)ccc21	ZINC000019527299	558908271	/nfs/dbraw/zinc/90/82/71/558908271.db2.gz	LJQFOTSYPQPZPV-UHFFFAOYSA-N	0	0	406.486	2.494	40	10		HECBRN
Cc1cc(C(=O)NCc2ccc3c(c2)CCCN3C(C)C)c2c(=O)[nH]c(=O)n(C)c2n1	ZINC000019662615	558953646	/nfs/dbraw/zinc/95/36/46/558953646.db2.gz	YUKSJWABDPGDNV-UHFFFAOYSA-N	0	0	421.501	2.021	40	10		HECBRN
COC(=O)C1=C(C)N(C)C(=O)/C1=C\c1ccc(OCC(=O)NCc2ccco2)cc1	ZINC000408780642	560641005	/nfs/dbraw/zinc/64/10/05/560641005.db2.gz	GXJRLSOMZOSWPA-WQRHYEAKSA-N	0	0	410.426	2.277	40	10		HECBRN
COCCN1C(=O)/C(=C\c2cc3c(cc2Br)OCO3)C(C(=O)OC)=C1C	ZINC000408896395	560650721	/nfs/dbraw/zinc/65/07/21/560650721.db2.gz	YIXFYOZRPOPSSE-SDQBBNPISA-N	0	0	424.247	2.497	40	10		HECBRN
CCOc1cc(/C=C2/SC(=S)N(C)C2=O)ccc1OCC(=O)N1CCOCC1	ZINC000409214696	560696607	/nfs/dbraw/zinc/69/66/07/560696607.db2.gz	ZZGIDCJSLZKMKR-LFIBNONCSA-N	0	0	422.528	2.154	40	10		HECBRN
COc1cccc(N(CC(=O)NCc2ccc(N3CCCC3)cc2)S(C)(=O)=O)c1	ZINC000010113559	560764272	/nfs/dbraw/zinc/76/42/72/560764272.db2.gz	VCSBUDOPMPKTKN-UHFFFAOYSA-N	0	0	417.531	2.378	40	10		HECBRN
COc1ccc(N2CCN(C(=S)NC(=O)Cc3ccccc3)CC2)c([N+](=O)[O-])c1	ZINC000017089907	560864825	/nfs/dbraw/zinc/86/48/25/560864825.db2.gz	PMHXBIJJCBEVGJ-UHFFFAOYSA-N	0	0	414.487	2.369	40	10		HECBRN
CN(C)c1ccc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C(O)c2cccnc2)cc1	ZINC000004140115	560893236	/nfs/dbraw/zinc/89/32/36/560893236.db2.gz	LISUYWICDWWBQD-RKVPGOIHSA-N	0	0	408.380	2.252	40	10		HECBRN
C[C@@]1(C(=O)[O-])[NH2+][C@@H](c2ccccc2O)[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21	ZINC000004580755	560898476	/nfs/dbraw/zinc/89/84/76/560898476.db2.gz	CXSBRJVTNIVWIT-ZKNHNOBHSA-N	0	0	400.818	2.339	40	10		HECBRN
O=C1c2ccccc2C(=O)C12[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]1[C@@H]1CCCN12	ZINC000020477533	568611778	/nfs/dbraw/zinc/61/17/78/568611778.db2.gz	HEHFOPZHMIPVSA-OTWHNJEPSA-N	0	0	400.434	2.084	40	10		HECBRN
O=C(CN1C(=O)/C(=C/c2ccccc2)SC1=S)NCCCN1CCCC1=O	ZINC000054360874	569072284	/nfs/dbraw/zinc/07/22/84/569072284.db2.gz	VRJMZMJKSCDAOH-QINSGFPZSA-N	0	0	403.529	2.017	40	10		HECBRN
CN(C)c1ccc(C[NH2+][C@H]2CO[C@@H]3[C@H](OC(=O)NC4CCCCC4)CO[C@H]23)cc1	ZINC000008579253	291204951	/nfs/dbraw/zinc/20/49/51/291204951.db2.gz	LWLYZVKALKDCQU-DOIPELPJSA-N	0	0	403.523	2.436	40	10	biogenic,in-vitro	HECBRN
COc1ccc([C@H](OC)[C@@H](O)COC(=O)/C=C/c2ccc(O)c(O)c2)cc1OC	ZINC000225415087	291209062	/nfs/dbraw/zinc/20/90/62/291209062.db2.gz	DSHOSPWAEFJLBW-XNSKANDESA-N	0	0	404.415	2.420	40	10	biogenic,in-vitro	HECBRN
CN1C(=O)C(=Cc2ccc(OCC(=O)Nc3ccccc3)cc2)C(=O)N(C)C1=S	ZINC000001154260	557212865	/nfs/dbraw/zinc/21/28/65/557212865.db2.gz	HMKGSCMYOZIEOS-UHFFFAOYSA-N	0	0	409.467	2.303	40	10		HECBRN
COc1cccc(/C=C2/SC(=S)N(CCCC(=O)NN3CCOCC3)C2=O)c1	ZINC000005375988	557649017	/nfs/dbraw/zinc/64/90/17/557649017.db2.gz	PYLVGYPBBVYCFL-DTQAZKPQSA-N	0	0	421.544	2.040	40	10		HECBRN
COC(=O)c1ccc(CS(=O)(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1	ZINC000020493581	558379199	/nfs/dbraw/zinc/37/91/99/558379199.db2.gz	UTESINREBJOQKT-UHFFFAOYSA-N	0	0	404.488	2.134	40	10		HECBRN
Cn1c2ccccc2n(Cc2cc(=O)n3ncc(C(=O)Nc4ccccc4)c3[nH]2)c1=O	ZINC000019289898	558862378	/nfs/dbraw/zinc/86/23/78/558862378.db2.gz	PKSRSMHERIZSSQ-UHFFFAOYSA-N	0	0	414.425	2.389	40	10		HECBRN
Cc1ccc(NC(=O)COc2ccc(C=C3C(=O)NC(=S)N(C)C3=O)cc2)cc1	ZINC000408914495	560653756	/nfs/dbraw/zinc/65/37/56/560653756.db2.gz	QAZFOBRINJQCEX-GZTJUZNOSA-N	0	0	409.467	2.269	40	10		HECBRN
COC(=O)C1=C(C)N(C)C(=O)/C1=C\c1ccc(CNS(=O)(=O)c2ccccc2)o1	ZINC000409010596	560665419	/nfs/dbraw/zinc/66/54/19/560665419.db2.gz	CLVCSURNCWDANM-GZTJUZNOSA-N	0	0	416.455	2.061	40	10		HECBRN
CCOCCCNC(C)=C1C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1CC(=O)OC	ZINC000017082831	560862284	/nfs/dbraw/zinc/86/22/84/560862284.db2.gz	KFAYVUQZNVDAHK-AQTBWJFISA-N	0	0	404.423	2.151	40	10		HECBRN
COCCn1nnnc1[C@@H](c1ccccc1)N1CCN(c2ccc(OC)cc2)CC1	ZINC000019594065	560875388	/nfs/dbraw/zinc/87/53/88/560875388.db2.gz	FBCKKJAOCRBYEJ-OAQYLSRUSA-N	0	0	408.506	2.240	40	10		HECBRN
CN1C(=O)C(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])o2)C(=O)N(C)C1=S	ZINC000059139721	568702007	/nfs/dbraw/zinc/70/20/07/568702007.db2.gz	SXYHOIBAQJSJQG-UHFFFAOYSA-N	0	0	416.371	2.362	40	10		HECBRN
O=C(CCCN1C(=O)/C(=C/c2ccccc2)SC1=S)N[C@@H]1CSC[C@H]1O	ZINC000054361073	569072324	/nfs/dbraw/zinc/07/23/24/569072324.db2.gz	UKDRKUOLPPMLPU-OFGWCQOXSA-N	0	0	408.570	2.261	40	10		HECBRN
COCCCN1C(=O)/C(=C\c2cc(OC)c(OC)c(OC)c2)C(C(=O)OC)=C1C	ZINC000005977581	569359703	/nfs/dbraw/zinc/35/97/03/569359703.db2.gz	QBVOKUZRLPVUKF-GDNBJRDFSA-N	0	0	405.447	2.422	40	10		HECBRN
O=C(COc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1)Nc1cccc(Cl)c1	ZINC000199283743	569361350	/nfs/dbraw/zinc/36/13/50/569361350.db2.gz	NIAPJSKVBULWKW-UHFFFAOYSA-N	0	0	415.858	2.272	40	10		HECBRN
CC(C)[C@H]1NC2(C(=O)c3ccccc3C2=O)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12	ZINC000013115726	569409433	/nfs/dbraw/zinc/40/94/33/569409433.db2.gz	WNJRJDCMWAWMBB-OKZBNKHCSA-N	0	0	406.413	2.377	40	10		HECBRN
COc1cc([C@@H]2c3c(cc(O)c(O)c3OC)C[C@H](CO)[C@H]2CO)cc(OC)c1OC	ZINC000225257985	291207099	/nfs/dbraw/zinc/20/70/99/291207099.db2.gz	GTTIZNSGYQWIRL-LBTNJELSSA-N	0	0	420.458	2.037	40	10	biogenic,in-vitro	HECBRN
Cc1ccccc1NC(=O)COc1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1	ZINC000409008137	560664847	/nfs/dbraw/zinc/66/48/47/560664847.db2.gz	ULXOKHYSYISMNU-UHFFFAOYSA-N	0	0	407.426	2.446	40	10		HECBRN
Cc1ccccc1NC(=O)CN1C(=O)N/C(=C\c2ccc(N3CCOCC3)cc2)C1=O	ZINC000409108657	560678894	/nfs/dbraw/zinc/67/88/94/560678894.db2.gz	YBUOITMQWSKOCU-ZHZULCJRSA-N	0	0	420.469	2.363	40	10		HECBRN
COC(=O)CN1C(=O)C(=Cc2cc(C)n(-c3ccc([N+](=O)[O-])cc3)c2C)NC1=S	ZINC000409200435	560692576	/nfs/dbraw/zinc/69/25/76/560692576.db2.gz	IGKSNDYTYRBLOK-SXGWCWSVSA-N	0	0	414.443	2.233	40	10		HECBRN
COCCCNC(=O)CN1C(=O)S/C(=C\c2ccc(N3CCCC3)cc2)C1=O	ZINC000409201812	560693123	/nfs/dbraw/zinc/69/31/23/560693123.db2.gz	ODLYHSHJFQQORD-LGMDPLHJSA-N	0	0	403.504	2.476	40	10		HECBRN
Cc1ccc(C)c(NC(=O)COc2ccc(C=C3C(=O)NC(=S)NC3=O)cc2)c1	ZINC000409264084	560704739	/nfs/dbraw/zinc/70/47/39/560704739.db2.gz	KQRQWVCDGGCNAV-UHFFFAOYSA-N	0	0	409.467	2.235	40	10		HECBRN
COc1ccc(N2CCN(C(=O)CN(c3ccc(C)cc3)S(C)(=O)=O)CC2)cc1	ZINC000000916599	560726617	/nfs/dbraw/zinc/72/66/17/560726617.db2.gz	ZMFASMROKMNXHV-UHFFFAOYSA-N	0	0	417.531	2.118	40	10		HECBRN
COCCn1nnnc1[C@H](c1ccccc1)N1CCN(c2ccc(OC)cc2)CC1	ZINC000019594063	560875379	/nfs/dbraw/zinc/87/53/79/560875379.db2.gz	FBCKKJAOCRBYEJ-NRFANRHFSA-N	0	0	408.506	2.240	40	10		HECBRN
COc1ccc(N(C)CCNC(=O)c2ccc(N3CCCCS3(=O)=O)cc2)cc1	ZINC000224386616	568579810	/nfs/dbraw/zinc/57/98/10/568579810.db2.gz	QGEHFULUABFNFK-UHFFFAOYSA-N	0	0	417.531	2.491	40	10		HECBRN
COc1c(Br)cc(C=C2C(=O)NC(=S)NC2=O)cc1Br	ZINC000059426356	568706249	/nfs/dbraw/zinc/70/62/49/568706249.db2.gz	NILHTLAORMLGBO-UHFFFAOYSA-N	0	0	420.082	2.135	40	10		HECBRN
CCS(=O)(=O)N(C)c1ccc(C(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1	ZINC000007504816	569337701	/nfs/dbraw/zinc/33/77/01/569337701.db2.gz	BDGVMLBVEHZTNK-UHFFFAOYSA-N	0	0	417.531	2.444	40	10		HECBRN
COc1cc([N+](=O)[O-])ccc1-c1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)o1	ZINC000005659761	557666760	/nfs/dbraw/zinc/66/67/60/557666760.db2.gz	TVJTUEMMGBVLPQ-UHFFFAOYSA-N	0	0	401.400	2.462	40	10		HECBRN
COc1c(Br)cc(Br)cc1C=C1C(=O)NC(=S)NC1=O	ZINC000016194476	558777522	/nfs/dbraw/zinc/77/75/22/558777522.db2.gz	LBHCXJFXHXTHBK-UHFFFAOYSA-N	0	0	420.082	2.135	40	10		HECBRN
COCCCNC(C)=C1C(=O)N(c2nc3ccccc3s2)N=C1CC(=O)OC	ZINC000101834122	559148009	/nfs/dbraw/zinc/14/80/09/559148009.db2.gz	FFAUIDNNTABSPL-SFQUDFHCSA-N	0	0	402.476	2.462	40	10		HECBRN
Cc1cc([N-]S(=O)(=O)c2ccc(N=Nc3c(N)[nH]c(=O)[nH]c3=O)cc2)nc(C)n1	ZINC000104090657	559157800	/nfs/dbraw/zinc/15/78/00/559157800.db2.gz	JEUWXUVCLNYZIZ-FCQUAONHSA-N	0	0	416.423	2.093	40	10		HECBRN
COc1ccc(C=C2C(=O)NC(=S)NC2=O)c(OCc2ccc([N+](=O)[O-])cc2)c1	ZINC000408878891	560649586	/nfs/dbraw/zinc/64/95/86/560649586.db2.gz	DHWNEASULFYKTP-UHFFFAOYSA-N	0	0	413.411	2.097	40	10		HECBRN
COC(=O)C1=C(C)N(Cc2ccccc2)C(=O)/C1=C\c1ccc(OCC(N)=O)cc1	ZINC000408881859	560650008	/nfs/dbraw/zinc/65/00/08/560650008.db2.gz	MKDUBLMKXZXLAQ-UNOMPAQXSA-N	0	0	406.438	2.424	40	10		HECBRN
O=C1NC(=S)NC(=O)C1=Cc1ccc(OS(=O)(=O)c2ccccc2)c(Cl)c1	ZINC000409065626	560672284	/nfs/dbraw/zinc/67/22/84/560672284.db2.gz	IGXOCOMEXIPYJB-UHFFFAOYSA-N	0	0	422.871	2.022	40	10		HECBRN
COCCCN1C(=O)/C(=C/N2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)SC1=S	ZINC000217527272	568472615	/nfs/dbraw/zinc/47/26/15/568472615.db2.gz	XGUVUTIUBUSHIS-XKSMIVTLSA-N	0	0	405.545	2.006	40	10		HECBRN
O=C1NC(=S)NC(=O)C1=Cc1ccccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000059514591	568709059	/nfs/dbraw/zinc/70/90/59/568709059.db2.gz	PEXKWTANIXCTBH-UHFFFAOYSA-N	0	0	414.355	2.210	40	10		HECBRN
COc1ccc(N2CCN(C(=S)NC(=O)c3ccccc3)CC2)c([N+](=O)[O-])c1	ZINC000408621209	557546039	/nfs/dbraw/zinc/54/60/39/557546039.db2.gz	LSVUTNZMKZYXIR-UHFFFAOYSA-N	0	0	400.460	2.440	40	10		HECBRN
COc1ccccc1N(CC(=O)NCc1ccc(N2CCCC2)cc1)S(C)(=O)=O	ZINC000013670178	558561771	/nfs/dbraw/zinc/56/17/71/558561771.db2.gz	IZLQATBLKSTRGY-UHFFFAOYSA-N	0	0	417.531	2.378	40	10		HECBRN
Cc1nc2[nH]cnn2c(=O)c1CC(=O)N[C@H](C)c1ccc(N2CCC(C)CC2)cc1	ZINC000036752399	558802811	/nfs/dbraw/zinc/80/28/11/558802811.db2.gz	AUMUXKNIURLNNL-OAHLLOKOSA-N	0	0	408.506	2.382	40	10		HECBRN
O=c1[nH]c(N2CCOCC2)nc2c1CCN(Cc1ccc(N3CCCC3)c(F)c1)C2	ZINC000019292976	558864705	/nfs/dbraw/zinc/86/47/05/558864705.db2.gz	QNFHJNVUWWZFHP-UHFFFAOYSA-N	0	0	413.497	2.316	40	10		HECBRN
Cc1cc(/N=N\c2ccc([N+](=O)[O-])cc2)c(NC[C@@H](O)[C@H](O)[C@H](O)CO)cc1C	ZINC000104177696	559158695	/nfs/dbraw/zinc/15/86/95/559158695.db2.gz	ZAQVZMOTWPKVMD-UOUPQOMCSA-N	0	0	404.423	2.114	40	10		HECBRN
CCOC(=O)[C@H]1[C@H](c2ccc(N(CC)CC)cc2)NC(=S)N[C@@]1(O)C(F)(F)F	ZINC000000946531	560560033	/nfs/dbraw/zinc/56/00/33/560560033.db2.gz	YRRUSJWDSVYMCO-KEYYUXOJSA-N	0	0	419.469	2.482	40	10		HECBRN
COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C1=O	ZINC000409069696	560673156	/nfs/dbraw/zinc/67/31/56/560673156.db2.gz	XDRIHDWHAIFJKM-KBVGCWLLSA-N	0	0	421.431	2.029	40	10		HECBRN
Cc1ccc(C)c(NC(=O)COc2cccc(C=C3C(=O)NC(=S)NC3=O)c2)c1	ZINC000409255748	560703225	/nfs/dbraw/zinc/70/32/25/560703225.db2.gz	IPTGZAXWUGHNDM-UHFFFAOYSA-N	0	0	409.467	2.235	40	10		HECBRN
O=C(COc1cccc(C=C2C(=O)NC(=S)NC2=O)c1)Nc1ccccc1Cl	ZINC000409261042	560704523	/nfs/dbraw/zinc/70/45/23/560704523.db2.gz	AJUTVBIRAHVVBE-UHFFFAOYSA-N	0	0	415.858	2.272	40	10		HECBRN
CCCCSC1=NC(=O)C2=c3ccccc3=N[C@H](c3ccc(N(C)C)cc3)N2N1	ZINC000588228199	560743580	/nfs/dbraw/zinc/74/35/80/560743580.db2.gz	GMUGTNGZUBUEPF-FQEVSTJZSA-N	0	0	407.543	2.429	40	10		HECBRN
COCCn1nnnc1[C@@H](c1cccs1)N1CCN(c2ccc(OC)cc2)CC1	ZINC000019594153	560875385	/nfs/dbraw/zinc/87/53/85/560875385.db2.gz	HFTNYDUNNMALQQ-LJQANCHMSA-N	0	0	414.535	2.301	40	10		HECBRN
O=C1c2ccccc2C(=O)c2c1cccc2N1C(=S)S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000012139581	569399674	/nfs/dbraw/zinc/39/96/74/569399674.db2.gz	WIXFDMHBYIZRIP-CABCVRRESA-N	0	0	415.517	2.466	40	10		HECBRN
CN1C(=O)C(=CNc2nnc(-c3ccc(Cl)cc3Cl)s2)C(=O)N(C)C1=O	ZINC000408528562	571305200	/nfs/dbraw/zinc/30/52/00/571305200.db2.gz	HWLKGKHRKSRMBJ-UHFFFAOYSA-N	0	0	412.258	2.858	40	10		HECBRN
CC(=C\c1ccccc1)/C=C1\SC(=S)N(CC(=O)NN2CCOCC2)C1=O	ZINC000005376111	557649239	/nfs/dbraw/zinc/64/92/39/557649239.db2.gz	FBVUOWBJVFRRRI-YUTYINLDSA-N	0	0	403.529	2.198	40	10		HECBRN
CCC(NCCOC)=C1C(=O)N(c2nc3ccccc3s2)N=C1CC(=O)OC	ZINC000019894243	558303451	/nfs/dbraw/zinc/30/34/51/558303451.db2.gz	NMYDASOJZPTMET-SFQUDFHCSA-N	0	0	402.476	2.462	40	10		HECBRN
CS(=O)(=O)Nc1ccc(C(=O)NCc2ccc(N3CCOCC3)cc2)cc1Cl	ZINC000020450318	558365306	/nfs/dbraw/zinc/36/53/06/558365306.db2.gz	SDUBKGDTQVJKCW-UHFFFAOYSA-N	0	0	423.922	2.478	40	10		HECBRN
COC(=O)CN1C(=O)C(=Cc2cc(Cl)cc(Br)c2OC)NC1=S	ZINC000409199076	560690116	/nfs/dbraw/zinc/69/01/16/560690116.db2.gz	AZJOFSDOJGZKBP-WMZJFQQLSA-N	0	0	419.684	2.342	40	10		HECBRN
CCCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=C(C)NCCN1CCOCC1	ZINC000103918233	560735004	/nfs/dbraw/zinc/73/50/04/560735004.db2.gz	FHUMGQZOKYSMBM-CYVLTUHYSA-N	0	0	401.467	2.293	40	10		HECBRN
Cc1cc(/C=C2\c3cc(S(N)(=O)=O)ccc3N(C)C2=O)c(C)n1C[C@@H]1CCCO1	ZINC000059186086	568702262	/nfs/dbraw/zinc/70/22/62/568702262.db2.gz	MJTGCIDAMJXZHN-JJLFXSABSA-N	0	0	415.515	2.448	40	10		HECBRN
COc1cc(/C=C2/C(=N)N3N=C(S(=O)(=O)CC(C)C)SC3=NC2=O)ccc1O	ZINC000041085249	521942415	/nfs/dbraw/zinc/94/24/15/521942415.db2.gz	SGTAEFDLGSSMCD-IQANBRSTSA-N	0	0	422.488	2.048	40	10		HECBRN
CCn1c2ccc(S(=O)(=O)N3CCN(c4ccc(OC)cc4)CC3)cc2oc1=O	ZINC000019936830	523270149	/nfs/dbraw/zinc/27/01/49/523270149.db2.gz	ICKCAMJQIJBNRV-UHFFFAOYSA-N	0	0	417.487	2.134	40	10		HECBRN
CCN(CC(=O)N1CCN(c2ccc(OC)cc2)CC1)S(=O)(=O)c1ccccc1	ZINC000016678309	558799069	/nfs/dbraw/zinc/79/90/69/558799069.db2.gz	VYJRRNSLUVRDHS-UHFFFAOYSA-N	0	0	417.531	2.055	40	10		HECBRN
CC(=O)O[C@@H]1CC[C@]2(C)c3c(O)c(O)c([C@H](C)CO)c(O)c3C(=O)C(=O)[C@H]2C1(C)C	ZINC000068601843	558863953	/nfs/dbraw/zinc/86/39/53/558863953.db2.gz	WZANACUCNABDFY-AVRFQRQQSA-N	0	0	420.458	2.290	40	10		HECBRN
COC(=O)c1[nH]c2ccccc2c1/C=C1\SC(=S)N(N2CCOCC2)C1=O	ZINC000102733502	559152312	/nfs/dbraw/zinc/15/23/12/559152312.db2.gz	BZECYSXISWJPLF-UVTDQMKNSA-N	0	0	403.485	2.403	40	10		HECBRN
CCOc1ccc(NC(=O)[C@H](N=Nc2ccc(S(N)(=O)=O)cc2)C(C)=O)cc1	ZINC000104123610	559158137	/nfs/dbraw/zinc/15/81/37/559158137.db2.gz	HCSHEVGLVYXIJU-KTVWJZFRSA-N	0	0	404.448	2.413	40	10		HECBRN
Cc1cc(/N=N\c2ccc([N+](=O)[O-])cc2)c(NC[C@H](O)[C@H](O)[C@H](O)CO)cc1C	ZINC000104177691	559158696	/nfs/dbraw/zinc/15/86/96/559158696.db2.gz	ZAQVZMOTWPKVMD-SCWNGEISSA-N	0	0	404.423	2.114	40	10		HECBRN
COc1cc([N+](=O)[O-])c(Cl)cc1-c1ccc(C=C2C(=O)NC(=S)NC2=O)o1	ZINC000408974205	560659895	/nfs/dbraw/zinc/65/98/95/560659895.db2.gz	WSPFFULKEJLXBD-UHFFFAOYSA-N	0	0	407.791	2.431	40	10		HECBRN
CCN(CC)C(=O)CN1C(=O)S/C(=C\c2ccc(N3CCOCC3)cc2)C1=O	ZINC000409217082	560697469	/nfs/dbraw/zinc/69/74/69/560697469.db2.gz	RISYBJHIUPYBSY-LGMDPLHJSA-N	0	0	403.504	2.428	40	10		HECBRN
Cc1ccc(NC(=O)COc2cccc(C=C3C(=O)NC(=S)NC3=O)c2)c(C)c1	ZINC000409270415	560704929	/nfs/dbraw/zinc/70/49/29/560704929.db2.gz	FRVCEPIOCZCZGR-UHFFFAOYSA-N	0	0	409.467	2.235	40	10		HECBRN
CCN(CC)C(=O)Cn1cc(C=C2C(=O)NC(=S)N(CC)C2=O)c2ccccc21	ZINC000006630138	560744567	/nfs/dbraw/zinc/74/45/67/560744567.db2.gz	LYTBRSVFTXVCTG-LFIBNONCSA-N	0	0	412.515	2.156	40	10		HECBRN
C/C(NN1CCN(C)CC1)=C1/C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1c1ccccc1	ZINC000017092188	560866942	/nfs/dbraw/zinc/86/69/42/560866942.db2.gz	NAJATBMMYSQSDK-SILNSSARSA-N	0	0	420.473	2.372	40	10		HECBRN
COc1cc(OCC(=O)NCc2ccc(N3CCOCC3)cc2)ccc1[N+](=O)[O-]	ZINC000219825454	568498831	/nfs/dbraw/zinc/49/88/31/568498831.db2.gz	KRIJPWYMQPVZIR-UHFFFAOYSA-N	0	0	401.419	2.135	40	10		HECBRN
COc1ccc(N2CCN(C(=O)c3ccc(N(C)S(C)(=O)=O)c(C)c3)CC2)cc1	ZINC000222472718	568516376	/nfs/dbraw/zinc/51/63/76/568516376.db2.gz	FCFLIQBVZKFSPQ-UHFFFAOYSA-N	0	0	417.531	2.362	40	10		HECBRN
COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(N3CCCC3)cc2)cc1	ZINC000225679137	568663534	/nfs/dbraw/zinc/66/35/34/568663534.db2.gz	JKJCGHCTOWATLI-UHFFFAOYSA-N	0	0	417.531	2.232	40	10		HECBRN
O=C(CN1C(=O)N/C(=C/c2ccc(N3CCOCC3)cc2)C1=O)Nc1ccccc1	ZINC000009264575	132338005	/nfs/dbraw/zinc/33/80/05/132338005.db2.gz	XXRRSBZRHCCCKM-XMHGGMMESA-N	0	0	406.442	2.055	40	10		HECBRN
COc1ccc(N2CCN(C(=O)CSc3nc4ccccc4c(=O)[nH]3)CC2)cc1	ZINC000012470724	132361000	/nfs/dbraw/zinc/36/10/00/132361000.db2.gz	JBPSJSIQFQFJNR-UHFFFAOYSA-N	0	0	410.499	2.373	40	10		HECBRN
COc1cc([C@@H]2c3c(cc(O)c(O)c3OC)C[C@H](CO)[C@@H]2CO)cc(OC)c1OC	ZINC000072320154	522935943	/nfs/dbraw/zinc/93/59/43/522935943.db2.gz	GTTIZNSGYQWIRL-GLJUWKHASA-N	0	0	420.458	2.037	40	10	biogenic,in-vitro	HECBRN
Cc1cc(N2CCCC2)ccc1/C=C1/SC(=O)N(CC(=O)N2CCOCC2)C1=O	ZINC000214683671	558263129	/nfs/dbraw/zinc/26/31/29/558263129.db2.gz	LIVADNIKUPQYQV-QGOAFFKASA-N	0	0	415.515	2.490	40	10		HECBRN
COc1ccc(N2CCN(C(=O)COc3ccc([N+](=O)[O-])c(OC)c3)CC2)cc1	ZINC000066014536	558982931	/nfs/dbraw/zinc/98/29/31/558982931.db2.gz	DVDWTUUIWVWRBC-UHFFFAOYSA-N	0	0	401.419	2.340	40	10		HECBRN
CCOCCCN1C(=O)/C(=C/N2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)SC1=S	ZINC000217529777	568472678	/nfs/dbraw/zinc/47/26/78/568472678.db2.gz	MIIUIDCZQZRCGB-MDSFCDFBSA-N	0	0	419.572	2.396	40	10		HECBRN
Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(N4CCOCC4)cc3)C2=O)c1	ZINC000006333400	132310463	/nfs/dbraw/zinc/31/04/63/132310463.db2.gz	BWALXUPAFQBRSD-XSFVSMFZSA-N	0	0	420.469	2.363	40	10		HECBRN
COc1ccc(-c2nnc3s/c(=C/c4ccc(N(C)C)cc4)c(=O)n32)cc1OC	ZINC000002397577	557344436	/nfs/dbraw/zinc/34/44/36/557344436.db2.gz	KEVFPSMUIOLVOU-WOJGMQOQSA-N	0	0	408.483	2.449	40	10		HECBRN
CCN1C(=O)C(=Cc2ccc(SCCO)c([N+](=O)[O-])c2)C(=O)N(CC)C1=S	ZINC000006438619	557702192	/nfs/dbraw/zinc/70/21/92/557702192.db2.gz	UEVVSRHIWCGHBW-UHFFFAOYSA-N	0	0	409.489	2.058	40	10		HECBRN
Cc1cc(C(=O)N[C@H](C)c2ccc(N3CCCCC3)cc2)c2c(=O)[nH]c(=O)n(C)c2n1	ZINC000019716359	558978109	/nfs/dbraw/zinc/97/81/09/558978109.db2.gz	BZNNRGPIHGIQSH-OAHLLOKOSA-N	0	0	421.501	2.412	40	10		HECBRN
CCOc1ccc(NC(=O)[C@H](N=Nc2ccc(S(N)(=O)=O)cc2)C(C)=O)cc1	ZINC000104123612	559158141	/nfs/dbraw/zinc/15/81/41/559158141.db2.gz	HCSHEVGLVYXIJU-BFQBXFRASA-N	0	0	404.448	2.413	40	10		HECBRN
CCNC(=O)c1cc(S(=O)(=O)N(C)Cc2ccc(N(C)C)cc2)ccc1OC	ZINC000223880822	568561747	/nfs/dbraw/zinc/56/17/47/568561747.db2.gz	SHRYGGBOXHAVEW-UHFFFAOYSA-N	0	0	405.520	2.332	40	10		HECBRN
COc1cc(/C=C2\SC(NC(C)=O)=NC2=O)cc(I)c1O	ZINC000033338889	568696854	/nfs/dbraw/zinc/69/68/54/568696854.db2.gz	CMQREXITLAMMOC-YHYXMXQVSA-N	0	0	418.212	2.112	40	10		HECBRN
CCOc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(Br)c1OC	ZINC000059139783	568701902	/nfs/dbraw/zinc/70/19/02/568701902.db2.gz	IIJAIZPXMOXYDX-UHFFFAOYSA-N	0	0	413.293	2.455	40	10		HECBRN
Cc1ccc(NC(=O)CN2C(=O)N/C(=C\c3ccc(N4CCOCC4)cc3)C2=O)cc1	ZINC000096562807	568721624	/nfs/dbraw/zinc/72/16/24/568721624.db2.gz	CQJALDCXZLANAS-ZHZULCJRSA-N	0	0	420.469	2.363	40	10		HECBRN
CCC[C@@H]1N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2C(C)=C1C(=O)OCC	ZINC000107705891	569361016	/nfs/dbraw/zinc/36/10/16/569361016.db2.gz	HLJMLYRAUIVHBW-XIDKLXSXSA-N	0	0	413.543	2.401	40	10		HECBRN
C[C@@]1(C(=O)[O-])[NH2+][C@@H](c2ccccc2O)[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21	ZINC000019848798	569431036	/nfs/dbraw/zinc/43/10/36/569431036.db2.gz	CXSBRJVTNIVWIT-KSVNGYGVSA-N	0	0	400.818	2.339	40	10		HECBRN
Cc1cc(/N=N/c2ccc([N+](=O)[O-])cc2)c(NC[C@H](O)[C@H](O)[C@H](O)CO)cc1C	ZINC000004366079	557547503	/nfs/dbraw/zinc/54/75/03/557547503.db2.gz	ZAQVZMOTWPKVMD-ZZGUXWCQSA-N	0	0	404.423	2.114	40	10		HECBRN
COc1ccc(S(=O)(=O)NCc2ccc(N(C)C)cc2)cc1C(=O)NC(C)C	ZINC000113946288	559182640	/nfs/dbraw/zinc/18/26/40/559182640.db2.gz	QZSXZVFDAJHNKC-UHFFFAOYSA-N	0	0	405.520	2.378	40	10		HECBRN
O=C1NC(=S)NC(=O)C1=Cc1cccc(OS(=O)(=O)c2ccc(Cl)cc2)c1	ZINC000409073057	560673570	/nfs/dbraw/zinc/67/35/70/560673570.db2.gz	WZYFFAHTIRUEIV-UHFFFAOYSA-N	0	0	422.871	2.022	40	10		HECBRN
CCOC(=O)COc1cc(C=C2C(=O)N(CC)C(=S)N(CC)C2=O)ccc1OC	ZINC000409212288	560695671	/nfs/dbraw/zinc/69/56/71/560695671.db2.gz	PLWYGRCZAOKAOM-UHFFFAOYSA-N	0	0	420.487	2.016	40	10		HECBRN
O=C1/C(=C/N2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)SC(=S)N1C[C@H]1CCCO1	ZINC000217526494	568472630	/nfs/dbraw/zinc/47/26/30/568472630.db2.gz	JKMBXYXFPVOBRR-JSRVMZMBSA-N	0	0	417.556	2.148	40	10		HECBRN
COc1ccc(N2CCN(C(=O)c3ccc(C)c(N(C)S(C)(=O)=O)c3)CC2)cc1	ZINC000222451841	568515972	/nfs/dbraw/zinc/51/59/72/568515972.db2.gz	WEIAIAJTWKVBPU-UHFFFAOYSA-N	0	0	417.531	2.362	40	10		HECBRN
CCN(CC)c1ccc(CNC(=O)CN(C)S(=O)(=O)c2ccc(OC)cc2)cc1	ZINC000225603239	568656129	/nfs/dbraw/zinc/65/61/29/568656129.db2.gz	YERFVLXIIGZZMV-UHFFFAOYSA-N	0	0	419.547	2.478	40	10		HECBRN
O=C(CCCN1C(=O)/C(=C/c2ccccc2)SC1=S)N[C@@H]1CSC[C@@H]1O	ZINC000054361071	569072328	/nfs/dbraw/zinc/07/23/28/569072328.db2.gz	UKDRKUOLPPMLPU-SYCNKOGLSA-N	0	0	408.570	2.261	40	10		HECBRN
CC(C)CS(=O)(=O)C1=NN2C(=NC(=O)/C(=C\c3ccc(N(C)C)cc3)C2=N)S1	ZINC000041085302	519766531	/nfs/dbraw/zinc/76/65/31/519766531.db2.gz	DOUDKQBNPHGXLR-PYDVBCTCSA-N	0	0	419.532	2.400	40	10		HECBRN
CCN(CC)c1ccc(/C=C2/C(=N)N3N=C(N4CCOCC4)SC3=NC2=O)cc1	ZINC000041084469	520879608	/nfs/dbraw/zinc/87/96/08/520879608.db2.gz	ZSXQKIOAYCTXAA-ZEOUHTHCSA-N	0	0	412.519	2.442	40	10		HECBRN
Cc1cc(/N=N/c2ccc([N+](=O)[O-])cc2)c(NC[C@@H](O)[C@H](O)[C@H](O)CO)cc1C	ZINC000004366081	557547481	/nfs/dbraw/zinc/54/74/81/557547481.db2.gz	ZAQVZMOTWPKVMD-XRRWRBOQSA-N	0	0	404.423	2.114	40	10		HECBRN
O=C(CCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)NN1CCOCC1	ZINC000005376096	557649089	/nfs/dbraw/zinc/64/90/89/557649089.db2.gz	CJAXGWDCZHQECI-QSJINSDNSA-N	0	0	403.529	2.198	40	10		HECBRN
CCN(CCC(=O)N1CCC[C@H]1c1ncc(C(N)=O)c(C)n1)c1ccc(OC)cc1	ZINC000019756034	558274162	/nfs/dbraw/zinc/27/41/62/558274162.db2.gz	UISUBHZHWNTNSN-IBGZPJMESA-N	0	0	411.506	2.473	40	10		HECBRN
CN(C)S(=O)(=O)N(C)c1ccc(C(=O)NCc2ccc(N3CCCC3)cc2)cc1	ZINC000020492910	558378985	/nfs/dbraw/zinc/37/89/85/558378985.db2.gz	UKEOLNCQWAKECK-UHFFFAOYSA-N	0	0	416.547	2.459	40	10		HECBRN
O=C(CN1C(=O)/C(=C\c2ccccc2F)SC1=S)NCCCn1ccnc1	ZINC000033543733	559209363	/nfs/dbraw/zinc/20/93/63/559209363.db2.gz	VZDARDNTWFJXEC-XNTDXEJSSA-N	0	0	404.492	2.430	40	10		HECBRN
COc1ccc([N+](=O)[O-])cc1-n1c(C)cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c1C	ZINC000408994195	560663209	/nfs/dbraw/zinc/66/32/09/560663209.db2.gz	HCPFCAHJLPCSPA-UHFFFAOYSA-N	0	0	412.402	2.445	40	10		HECBRN
COc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1OCc1ccc([N+](=O)[O-])cc1	ZINC000113834897	560805246	/nfs/dbraw/zinc/80/52/46/560805246.db2.gz	LOEZFNTVRWWCGU-UHFFFAOYSA-N	0	0	413.411	2.097	40	10		HECBRN
O=C(CCN1C(=O)/C(=C/c2ccccc2F)SC1=S)N[C@H]1CSC[C@@H]1O	ZINC000054361057	569072343	/nfs/dbraw/zinc/07/23/43/569072343.db2.gz	APKAKVBNXUCFRT-JNCUSGHUSA-N	0	0	412.533	2.010	40	10		HECBRN
CCC[C@H]1N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2C(C)=C1C(=O)OCC	ZINC000107705881	569360905	/nfs/dbraw/zinc/36/09/05/569360905.db2.gz	HLJMLYRAUIVHBW-GFWHJHDHSA-N	0	0	413.543	2.401	40	10		HECBRN