smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@](Cc1c[nH]c3ccccc13)(C(=O)[O-])[NH2+][C@@H]2c1ccccc1O	ZINC000006512476	291331924	/nfs/dbraw/zinc/33/19/24/291331924.db2.gz	YDFXQMJFEDEDNF-ZBNTXBBCSA-N	0	0	433.464	2.205	40	10		IECBRN
CN1C(=O)C(=Cc2cn(CC(=O)NCc3ccco3)c3ccccc23)C(=O)N(C)C1=S	ZINC000006287809	193896390	/nfs/dbraw/zinc/89/63/90/193896390.db2.gz	WILJBKVRKMIPJS-UHFFFAOYSA-N	0	0	436.493	2.149	40	10		IECBRN
COCCn1nnnc1[C@H](c1ccc(N(C)C)cc1)N1CCN(c2ccccc2F)CC1	ZINC000013504250	132347899	/nfs/dbraw/zinc/34/78/99/132347899.db2.gz	FUTJMQYXQYDFDN-QFIPXVFZSA-N	0	0	439.539	2.436	40	10		IECBRN
CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](c1cc(Br)ccc1O)[NH2+][C@@]2(C)C(=O)[O-]	ZINC000012420017	520562528	/nfs/dbraw/zinc/56/25/28/520562528.db2.gz	ZFHYRRQDRMRWQZ-UYAYXHRUSA-N	0	0	425.279	2.044	40	10		IECBRN
CCOC(=O)[C@@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@H]1c1ccc(O)c(O)c1	ZINC000020802402	521091383	/nfs/dbraw/zinc/09/13/83/521091383.db2.gz	YMGSUZWZXSUJGB-OALUTQOASA-N	0	0	425.441	2.209	40	10		IECBRN
O=C(NN1C(=O)/C(=C2\C(=O)Nc3ccccc32)SC1=S)c1cccc([N+](=O)[O-])c1	ZINC000001737932	555711492	/nfs/dbraw/zinc/71/14/92/555711492.db2.gz	VJIZGSUYWBVEMY-BUHFOSPRSA-N	0	0	426.435	2.463	40	10		IECBRN
CN(C)c1ccc([C@H](c2nnnn2CCc2ccccc2)N2CCC(C(N)=O)CC2)cc1	ZINC000001352536	556780637	/nfs/dbraw/zinc/78/06/37/556780637.db2.gz	NWTIHUDVYWOKCF-JOCHJYFZSA-N	0	0	433.560	2.269	40	10		IECBRN
COc1cccc(C=C2C(=O)NC(=S)N(C)C2=O)c1OCC(=O)Nc1ccc(C)cc1	ZINC000408911638	556888530	/nfs/dbraw/zinc/88/85/30/556888530.db2.gz	AORUFNZSIKUROC-LFIBNONCSA-N	0	0	439.493	2.278	40	10		IECBRN
C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2/C=C2\C(=O)[N-]C(=O)N(c3ccccc3)C2=O)CC1	ZINC000409006239	556915996	/nfs/dbraw/zinc/91/59/96/556915996.db2.gz	ZKJRPXCZTQXGRP-NBVRZTHBSA-N	0	0	435.440	2.013	40	10		IECBRN
COCCN1C(=O)/C(=C/c2ccc(N3CCOCC3)o2)C(=O)N(c2ccccc2)C1=O	ZINC000409020296	556924357	/nfs/dbraw/zinc/92/43/57/556924357.db2.gz	NPQRBCMUPANRBA-SDXDJHTJSA-N	0	0	425.441	2.141	40	10		IECBRN
CCOc1c(Br)cc(/C=C2\NC(=S)N(CC(=O)OC)C2=O)cc1OC	ZINC000409213731	557008379	/nfs/dbraw/zinc/00/83/79/557008379.db2.gz	SVCAKKMNEFZOKL-WDZFZDKYSA-N	0	0	429.292	2.087	40	10		IECBRN
COc1ccccc1NC(=O)COc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1Cl	ZINC000409375696	557087401	/nfs/dbraw/zinc/08/74/01/557087401.db2.gz	OBDBCMNZVDTVSD-UHFFFAOYSA-N	0	0	445.884	2.280	40	10		IECBRN
O=C(COc1ccc(/C=C2/SC(=S)NC2=O)cc1Br)N1CCOCC1	ZINC000409375252	557090870	/nfs/dbraw/zinc/09/08/70/557090870.db2.gz	HVOBNZNXPJIGJA-MDWZMJQESA-N	0	0	443.344	2.176	40	10		IECBRN
CN(C(=O)CCCN1C(=O)/C(=C/c2ccccc2)SC1=S)[C@H]1CCS(=O)(=O)C1	ZINC000033582690	557413937	/nfs/dbraw/zinc/41/39/37/557413937.db2.gz	SINMJAHHRCAWRT-JORMNFRLSA-N	0	0	438.596	2.314	40	10		IECBRN
CN(C(=O)CCCN1C(=O)/C(=C/c2ccccc2)SC1=S)[C@@H]1CCS(=O)(=O)C1	ZINC000033582687	557413983	/nfs/dbraw/zinc/41/39/83/557413983.db2.gz	SINMJAHHRCAWRT-WMJYUBJYSA-N	0	0	438.596	2.314	40	10		IECBRN
C[C@]1(C(=O)[O-])[NH2+][C@@H](c2cc(Br)ccc2O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21	ZINC000004134346	557531133	/nfs/dbraw/zinc/53/11/33/557531133.db2.gz	OUEZGDPEORRHDL-ULMVMLMRSA-N	0	0	445.269	2.448	40	10		IECBRN
C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccc(N2CCOCC2)cc1	ZINC000224325335	557591846	/nfs/dbraw/zinc/59/18/46/557591846.db2.gz	MEUCLMLIXWFLTG-KRWDZBQOSA-N	0	0	447.557	2.003	40	10		IECBRN
COc1ccc(N2CCC(O)(C[N@@H+]3CCOC[C@](O)(COc4ccccc4)C3)CC2)cc1	ZINC000585285999	568618908	/nfs/dbraw/zinc/61/89/08/568618908.db2.gz	GJYUCJCZSIRVRC-VWLOTQADSA-N	0	0	442.556	2.169	40	10		IECBRN
C[C@@H](Oc1ccc(N)cc1)C(=O)OCCOCCOC(=O)[C@@H](C)Oc1ccc(N)cc1	ZINC000253385245	568642100	/nfs/dbraw/zinc/64/21/00/568642100.db2.gz	RWRYQPFXSDMKCI-HZPDHXFCSA-N	0	0	432.473	2.189	40	10		IECBRN
C[C@H](Oc1ccc(N)cc1)C(=O)OCCOCCOC(=O)[C@H](C)Oc1ccc(N)cc1	ZINC000253385244	568642135	/nfs/dbraw/zinc/64/21/35/568642135.db2.gz	RWRYQPFXSDMKCI-HOTGVXAUSA-N	0	0	432.473	2.189	40	10		IECBRN
COc1ccc(N2CCN(CC(=O)NCc3ccc4[nH]c(C)c(C)c4c3)[C@@H](C(N)=O)C2)cc1	ZINC000257249106	568688128	/nfs/dbraw/zinc/68/81/28/568688128.db2.gz	JGVRNLSLHREVMV-HSZRJFAPSA-N	0	0	449.555	2.086	40	10		IECBRN
COc1cccc([C@H]2[NH2+][C@@](Cc3ccccc3)(C(=O)[O-])[C@@H]3C(=O)N(C(C)C)C(=O)[C@H]32)c1O	ZINC000100138191	568841698	/nfs/dbraw/zinc/84/16/98/568841698.db2.gz	RLGWTPZWXAJVMW-NRAIQUKZSA-N	0	0	438.480	2.121	40	10		IECBRN
COc1ccc(/C=C2\SC(=S)N(CCCC(=O)N[C@@H]3CSC[C@H]3O)C2=O)cc1	ZINC000054361077	568940645	/nfs/dbraw/zinc/94/06/45/568940645.db2.gz	JDVWDXIKGAWIGI-UBPCNIQCSA-N	0	0	438.596	2.269	40	10		IECBRN
CN1C(=O)C(=Cc2ccc(Sc3nc(=N)ss3)c([N+](=O)[O-])c2)C(=O)N(C)C1=O	ZINC000059488812	569249700	/nfs/dbraw/zinc/24/97/00/569249700.db2.gz	WCJAGSIOKTVVTQ-UHFFFAOYSA-N	0	0	437.484	2.177	40	10		IECBRN
COc1ccc(/C=C2\SC(=S)N(CCCC(=O)N[C@H]3CSC[C@H]3O)C2=O)cc1	ZINC000054361078	193931460	/nfs/dbraw/zinc/93/14/60/193931460.db2.gz	JDVWDXIKGAWIGI-UEIWIWDKSA-N	0	0	438.596	2.269	40	10		IECBRN
COc1ccc(N([C@@H](C)C(=O)NCc2ccc(N3CCOCC3)cc2)S(C)(=O)=O)cc1	ZINC000010113356	132334842	/nfs/dbraw/zinc/33/48/42/132334842.db2.gz	OQNRNPFXNJBVKW-KRWDZBQOSA-N	0	0	447.557	2.003	40	10		IECBRN
CCOc1ccccc1N(CC(=O)NCc1ccc(N2CCOCC2)cc1)S(C)(=O)=O	ZINC000013632737	132352223	/nfs/dbraw/zinc/35/22/23/132352223.db2.gz	NDYUOUCDYWPKTI-UHFFFAOYSA-N	0	0	447.557	2.004	40	10		IECBRN
CN(C)S(=O)(=O)N(CC(=O)NCc1ccc(N2CCCC2)cc1)c1ccccc1F	ZINC000022526559	521958013	/nfs/dbraw/zinc/95/80/13/521958013.db2.gz	FGGZZJQJKPCRQN-UHFFFAOYSA-N	0	0	434.537	2.355	40	10		IECBRN
O=C1[N-]C(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C(=O)C1=CNn1cnnc1	ZINC000408534930	555741984	/nfs/dbraw/zinc/74/19/84/555741984.db2.gz	RUHGXBBLKJCQSZ-YBFXNURJSA-N	0	0	432.484	2.456	40	10		IECBRN
COc1ccc(N2CCN(C(=O)[C@@H](C)NS(=O)(=O)c3cc(C)ccc3OC)CC2)cc1	ZINC000408586999	555939787	/nfs/dbraw/zinc/93/97/87/555939787.db2.gz	ATTGTJQMGUDQNH-QGZVFWFLSA-N	0	0	447.557	2.028	40	10		IECBRN
CC(=O)N1c2ccccc2/C(=C2/SC(=S)N(NC(=O)Cc3ccccc3)C2=O)C1=O	ZINC000008821629	556223308	/nfs/dbraw/zinc/22/33/08/556223308.db2.gz	MOGXGZPYNAENPP-ZCXUNETKSA-N	0	0	437.502	2.425	40	10		IECBRN
CCCNS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1	ZINC000016678226	556622893	/nfs/dbraw/zinc/62/28/93/556622893.db2.gz	LHJFGKVFVYOZKY-UHFFFAOYSA-N	0	0	447.557	2.111	40	10		IECBRN
COc1ccc(N2CCN(S(=O)(=O)c3ccc(OC)c(N4CCCC4=O)c3)CC2)cc1	ZINC000044904444	556679568	/nfs/dbraw/zinc/67/95/68/556679568.db2.gz	MEUGPIXBMBZTPM-UHFFFAOYSA-N	0	0	445.541	2.342	40	10		IECBRN
COc1ccc(-n2nnnc2SCC(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1	ZINC000000928698	556754765	/nfs/dbraw/zinc/75/47/65/556754765.db2.gz	OWSXYYPFJQIOCN-UHFFFAOYSA-N	0	0	440.529	2.120	40	10		IECBRN
COc1ccccc1/C=C1\SC(=S)N(CCC(=O)NCCCN2CCOCC2)C1=O	ZINC000008819325	556849032	/nfs/dbraw/zinc/84/90/32/556849032.db2.gz	LRMRGFYVVOHQCL-SDXDJHTJSA-N	0	0	449.598	2.125	40	10		IECBRN
COc1cccc(C=C2C(=O)NC(=S)N(C)C2=O)c1OCC(=O)Nc1ccc(F)cc1	ZINC000408915581	556890291	/nfs/dbraw/zinc/89/02/91/556890291.db2.gz	YECWESZKCJZRFO-XNTDXEJSSA-N	0	0	443.456	2.108	40	10		IECBRN
CCOc1cc(/C=C2\NC(=S)N(CC(=O)OC)C2=O)cc(Br)c1OCC	ZINC000409218950	557012930	/nfs/dbraw/zinc/01/29/30/557012930.db2.gz	YVBPUELPAWDKLH-GHXNOFRVSA-N	0	0	443.319	2.477	40	10		IECBRN
COCCn1c(C)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)c1C	ZINC000409230907	557022610	/nfs/dbraw/zinc/02/26/10/557022610.db2.gz	GTZNDTKEDWDDQL-LDADJPATSA-N	0	0	426.473	2.291	40	10		IECBRN
CCSC1=NC(=O)C2=c3ccccc3=N[C@@H](c3ccc(N(CC)CC)cc3OC)N2N1	ZINC000588226104	557152952	/nfs/dbraw/zinc/15/29/52/557152952.db2.gz	IJWNBUGOJDFYGC-OAQYLSRUSA-N	0	0	437.569	2.438	40	10		IECBRN
COc1ccc(N2CCN(C(=S)NC(=O)c3ccccc3[N+](=O)[O-])CC2)c([N+](=O)[O-])c1	ZINC000009064481	557180373	/nfs/dbraw/zinc/18/03/73/557180373.db2.gz	VCZPNJCIJCOMDE-UHFFFAOYSA-N	0	0	445.457	2.349	40	10		IECBRN
COc1ccc(N2CCN(C3=N[C@H](c4cccnc4)n4c(=O)cc(C)nc4N3)CC2)cc1	ZINC000009265101	557182716	/nfs/dbraw/zinc/18/27/16/557182716.db2.gz	ZATHWRDPUXKWMD-NRFANRHFSA-N	0	0	431.500	2.106	40	10		IECBRN
COc1ccc(N2CCN(C3=N[C@@H](c4cccnc4)n4c(=O)cc(C)nc4N3)CC2)cc1	ZINC000009265107	557182884	/nfs/dbraw/zinc/18/28/84/557182884.db2.gz	ZATHWRDPUXKWMD-OAQYLSRUSA-N	0	0	431.500	2.106	40	10		IECBRN
Cc1ccc(C)c(N(CC(=O)NCc2ccc(N3CCOCC3)cc2)S(C)(=O)=O)c1	ZINC000010113343	557205882	/nfs/dbraw/zinc/20/58/82/557205882.db2.gz	RINKMFJMRAYRRS-UHFFFAOYSA-N	0	0	431.558	2.222	40	10		IECBRN
COc1cccc(N([C@H](C)C(=O)NCc2ccc(N3CCOCC3)cc2)S(C)(=O)=O)c1	ZINC000220179126	557284045	/nfs/dbraw/zinc/28/40/45/557284045.db2.gz	FQWXWKTZAIFUMK-QGZVFWFLSA-N	0	0	447.557	2.003	40	10		IECBRN
O=C(NCc1ccc(N2CCOCC2)cc1)c1ccc(N2CCCCS2(=O)=O)cc1	ZINC000222586509	557356522	/nfs/dbraw/zinc/35/65/22/557356522.db2.gz	FBAUBJOLKALLFT-UHFFFAOYSA-N	0	0	429.542	2.383	40	10		IECBRN
COCCn1nnnc1[C@H](c1ccc(F)cc1)N1CCN(c2ccc(OC)cc2)CC1	ZINC000019593963	557506082	/nfs/dbraw/zinc/50/60/82/557506082.db2.gz	CAFPNUKHOVGMKW-NRFANRHFSA-N	0	0	426.496	2.379	40	10		IECBRN
CCN(CC)c1ccc(CNC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1	ZINC000225334566	557712007	/nfs/dbraw/zinc/71/20/07/557712007.db2.gz	RTDAVDWWKSPXNU-UHFFFAOYSA-N	0	0	433.530	2.344	40	10		IECBRN
O=C(NCc1ccc(N2CCCC2)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	ZINC000225560180	557742397	/nfs/dbraw/zinc/74/23/97/557742397.db2.gz	RKUYWDLQXGNDGQ-UHFFFAOYSA-N	0	0	429.542	2.238	40	10		IECBRN
CCN(CC)c1ccc(CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	ZINC000225565907	557743413	/nfs/dbraw/zinc/74/34/13/557743413.db2.gz	MBYCGZNVOSRWRR-UHFFFAOYSA-N	0	0	431.558	2.484	40	10		IECBRN
COC(=O)C1=C(C)N(C(C)C)C(=O)/C1=C\c1ccc(OCC(=O)NC[C@H]2CCCO2)cc1	ZINC000058903830	557815008	/nfs/dbraw/zinc/81/50/08/557815008.db2.gz	HUXCPGWYCZRHNB-CNJGYECJSA-N	0	0	442.512	2.442	40	10		IECBRN
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccco3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	ZINC000059418538	557823397	/nfs/dbraw/zinc/82/33/97/557823397.db2.gz	FOHFWKNHWAEQRB-MTGKDYNDSA-N	0	0	437.521	2.457	40	10		IECBRN
CCOC(=O)C1=C(C)N(CCOC)C(=O)/C1=C\c1ccc(OCC(=O)NC(C)C)cc1	ZINC000108927900	569260953	/nfs/dbraw/zinc/26/09/53/569260953.db2.gz	UBOYXHILDGAVNM-UYRXBGFRSA-N	0	0	430.501	2.299	40	10		IECBRN
CCOc1ccc(N(CC(=O)NCc2ccc(N3CCOCC3)cc2)S(C)(=O)=O)cc1	ZINC000013673757	132352982	/nfs/dbraw/zinc/35/29/82/132352982.db2.gz	AZTRQJUJYTZZKG-UHFFFAOYSA-N	0	0	447.557	2.004	40	10		IECBRN
CS(=O)(=O)C1=NN2C(=NC(=O)/C(=C\c3ccc(OC(=O)c4ccco4)cc3)C2=N)S1	ZINC000041077839	525099029	/nfs/dbraw/zinc/09/90/29/525099029.db2.gz	MMLUXKCFAFORGA-GODSMQODSA-N	0	0	444.450	2.120	40	10		IECBRN
Cc1ccc(S(=O)(=O)Oc2ccc(C=C3C(=O)NC(=S)NC3=O)cc2)cc1[N+](=O)[O-]	ZINC000002807550	555827001	/nfs/dbraw/zinc/82/70/01/555827001.db2.gz	WOFBTTSQZCXBFM-UHFFFAOYSA-N	0	0	447.450	2.426	40	10		IECBRN
COC(=O)CN1C(=O)N/C(=C/c2cc(C)n(-c3ccc([N+](=O)[O-])cc3OC)c2C)C1=O	ZINC000408549422	555830182	/nfs/dbraw/zinc/83/01/82/555830182.db2.gz	SNHVFYXBQQRNTG-OVCLIPMQSA-N	0	0	428.401	2.077	40	10		IECBRN
CS(=O)(=O)N(CC(=O)NCc1ccc(N2CCCC2)cc1)c1cccc([N+](=O)[O-])c1	ZINC000013676250	556554118	/nfs/dbraw/zinc/55/41/18/556554118.db2.gz	DXODHHXGIDVSEE-UHFFFAOYSA-N	0	0	432.502	2.277	40	10		IECBRN
COc1ccc(N2CCN(C(=O)c3ccc(OC)c(S(=O)(=O)NC(C)C)c3)CC2)cc1	ZINC000016575477	556615770	/nfs/dbraw/zinc/61/57/70/556615770.db2.gz	RDIVIWXPMNZVJQ-UHFFFAOYSA-N	0	0	447.557	2.353	40	10		IECBRN
COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1OCC(=O)Nc1cccc(C)c1	ZINC000409005652	556915807	/nfs/dbraw/zinc/91/58/07/556915807.db2.gz	GDGDONXRZWTIMQ-UHFFFAOYSA-N	0	0	437.452	2.455	40	10		IECBRN
C[C@@H]1CN(c2nc3c(c(=O)[nH]2)CCN(Cc2ccc(N4CCOCC4)cc2)C3)C[C@H](C)O1	ZINC000072347256	556918327	/nfs/dbraw/zinc/91/83/27/556918327.db2.gz	RLXWCABERUBTKK-HDICACEKSA-N	0	0	439.560	2.191	40	10		IECBRN
Cc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)c(C)n1-c1ccccn1	ZINC000409135930	556969338	/nfs/dbraw/zinc/96/93/38/556969338.db2.gz	RDQGIVAQIGIAQJ-SFQUDFHCSA-N	0	0	426.498	2.384	40	10		IECBRN
CCOC(=O)[C@@]1(Cc2ccccc2)N[C@@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(C)C(=O)[C@H]21	ZINC000020150342	556991174	/nfs/dbraw/zinc/99/11/74/556991174.db2.gz	QHIVQEPFEBLHHD-UKDJSQQHSA-N	0	0	435.524	2.173	40	10		IECBRN
COC(=O)CN1C(=O)/C(=C/c2ccc(O)c(I)c2)SC1=S	ZINC000409211679	557006433	/nfs/dbraw/zinc/00/64/33/557006433.db2.gz	NTQBXJVMHYDTBU-YHYXMXQVSA-N	0	0	435.264	2.371	40	10		IECBRN
O=C(CN1C(=O)S/C(=C\c2ccc(N3CCOCC3)cc2)C1=O)NCc1ccco1	ZINC000409211746	557006476	/nfs/dbraw/zinc/00/64/76/557006476.db2.gz	MXMGZSZRIXAPNL-PDGQHHTCSA-N	0	0	427.482	2.469	40	10		IECBRN
Cc1ccc(N(CC(=O)NCc2ccc(N3CCOCC3)cc2)S(C)(=O)=O)c(C)c1	ZINC000010113342	557205893	/nfs/dbraw/zinc/20/58/93/557205893.db2.gz	IOBVLWXUYRWGHD-UHFFFAOYSA-N	0	0	431.558	2.222	40	10		IECBRN
CN(CC(=O)NCc1ccc(N2CCOCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1	ZINC000219695966	557262902	/nfs/dbraw/zinc/26/29/02/557262902.db2.gz	QLBGHZXLXMAPNA-UHFFFAOYSA-N	0	0	437.949	2.114	40	10		IECBRN
O=C([O-])[C@H]1[NH2+][C@@H](c2ccccc2O)[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]21	ZINC000102779925	557308331	/nfs/dbraw/zinc/30/83/31/557308331.db2.gz	UXPNNSRPGORKSY-UGUYLWEFSA-N	0	0	431.242	2.058	40	10		IECBRN
CSc1ccc(/C=C2/C(=N)N3N=C(CC(=O)N4CCOCC4)SC3=NC2=O)cc1	ZINC000102477060	557325044	/nfs/dbraw/zinc/32/50/44/557325044.db2.gz	QOROKRAQOYHGRT-IUUVDYQKSA-N	0	0	429.527	2.277	40	10		IECBRN
CCN(CC)c1ccc(CNC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	ZINC000222706595	557376961	/nfs/dbraw/zinc/37/69/61/557376961.db2.gz	ZMYHLWTXCAJKRN-UHFFFAOYSA-N	0	0	449.573	2.487	40	10		IECBRN
C[C@H](C(=O)NCc1ccc(N2CCOCC2)cc1)N(c1ccccc1F)S(C)(=O)=O	ZINC000113956726	557381639	/nfs/dbraw/zinc/38/16/39/557381639.db2.gz	KWONTVSMWAZOBW-MRXNPFEDSA-N	0	0	435.521	2.133	40	10		IECBRN
COc1ccc(N2CCN(C(=S)NC(=O)c3ccccc3OC)CC2)c([N+](=O)[O-])c1	ZINC000017096896	557477872	/nfs/dbraw/zinc/47/78/72/557477872.db2.gz	CEOCCAURGMDSMF-UHFFFAOYSA-N	0	0	430.486	2.449	40	10		IECBRN
CCOc1cccc([C@H]2[NH2+][C@](C)(C(=O)[O-])[C@@H]3C(=O)N(c4ccccc4OC)C(=O)[C@@H]32)c1O	ZINC000015276154	560230072	/nfs/dbraw/zinc/23/00/72/560230072.db2.gz	ZELOXWZXUZMIEU-OVCNXMPXSA-N	0	0	440.452	2.093	40	10	biogenic,in-vitro	IECBRN
CNc1nc([C@H]2CCN(C(=O)CCN(C)c3ccc(OC)cc3)C2)nc2c1CN(C)CC2	ZINC000257261944	568694236	/nfs/dbraw/zinc/69/42/36/568694236.db2.gz	LJJXLNFKZNBRNC-KRWDZBQOSA-N	0	0	438.576	2.357	40	10		IECBRN
CCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@](C)(C(=O)[O-])[NH2+][C@@H]2c1cc(Br)ccc1O	ZINC000100166672	568842938	/nfs/dbraw/zinc/84/29/38/568842938.db2.gz	ZFHYRRQDRMRWQZ-KYZVSKTDSA-N	0	0	425.279	2.044	40	10		IECBRN
COCCn1nnnc1[C@@H](c1ccc(N(C)C)cc1)N1CCN(c2ccccc2F)CC1	ZINC000013504251	132347888	/nfs/dbraw/zinc/34/78/88/132347888.db2.gz	FUTJMQYXQYDFDN-JOCHJYFZSA-N	0	0	439.539	2.436	40	10		IECBRN
Cc1cc(C)cc(N(CC(=O)NCc2ccc(N3CCOCC3)cc2)S(C)(=O)=O)c1	ZINC000013675322	132352987	/nfs/dbraw/zinc/35/29/87/132352987.db2.gz	MTVAWYSDZAMWBC-UHFFFAOYSA-N	0	0	431.558	2.222	40	10		IECBRN
CS(=O)(=O)C1=NN2C(=NC(=O)/C(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)C2=N)S1	ZINC000041077712	525099392	/nfs/dbraw/zinc/09/93/92/525099392.db2.gz	NWVOECMREFIBFJ-PEMMUPCOSA-N	0	0	445.438	2.476	40	10		IECBRN
COc1ccc(N2CCN(C(=O)[C@@H](C)NS(=O)(=O)c3ccc(OC)c(C)c3)CC2)cc1	ZINC000408588536	555940723	/nfs/dbraw/zinc/94/07/23/555940723.db2.gz	DBIOVHMWGDAHFR-QGZVFWFLSA-N	0	0	447.557	2.028	40	10		IECBRN
CCN1C(=O)C(=Cc2ccc(OCC(=O)OC(C)C)c(OC)c2)C(=O)N(CC)C1=S	ZINC000408601583	555970200	/nfs/dbraw/zinc/97/02/00/555970200.db2.gz	KOWVAQAOTQDAGR-UHFFFAOYSA-N	0	0	434.514	2.405	40	10		IECBRN
COc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000408724314	556152135	/nfs/dbraw/zinc/15/21/35/556152135.db2.gz	AWVYYQASMLAHDN-UHFFFAOYSA-N	0	0	444.381	2.218	40	10		IECBRN
CC(=O)NC1=NC(=O)/C(=C/c2ccccc2OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)S1	ZINC000408754936	556237912	/nfs/dbraw/zinc/23/79/12/556237912.db2.gz	SSLWWCAUWZLOOS-YBEGLDIGSA-N	0	0	447.450	2.469	40	10		IECBRN
CCS(=O)(=O)N(CC(=O)NCc1ccc(N2CCCC2)cc1)c1ccc2c(c1)OCO2	ZINC000013669272	556550103	/nfs/dbraw/zinc/55/01/03/556550103.db2.gz	AHOAXSLDHWHKTE-UHFFFAOYSA-N	0	0	445.541	2.488	40	10		IECBRN
C[C@H](C(=O)NCc1ccc(N2CCOCC2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O	ZINC000013670896	556551826	/nfs/dbraw/zinc/55/18/26/556551826.db2.gz	GOUYTASUKFDDBW-MRXNPFEDSA-N	0	0	435.521	2.133	40	10		IECBRN
CCOc1ccc(NC(=O)COc2ccc(C=C3C(=O)NC(=S)NC3=O)cc2)cc1	ZINC000408760715	556687471	/nfs/dbraw/zinc/68/74/71/556687471.db2.gz	DUBYNSNLSBKUAL-UHFFFAOYSA-N	0	0	425.466	2.017	40	10		IECBRN
O=C(NCc1ccc(N2CCOCC2)cc1)c1ccc(CS(=O)(=O)N2CCCC2)cc1	ZINC000020046267	556973463	/nfs/dbraw/zinc/97/34/63/556973463.db2.gz	UQTKZPMXHAWPIO-UHFFFAOYSA-N	0	0	443.569	2.379	40	10		IECBRN
COc1ccc(N2CCN(C(=O)[C@@H](C)N(c3ccc(F)cc3)S(C)(=O)=O)CC2)cc1	ZINC000218448896	557200326	/nfs/dbraw/zinc/20/03/26/557200326.db2.gz	IPCRIZTWKUWULH-MRXNPFEDSA-N	0	0	435.521	2.338	40	10		IECBRN
COc1ccc2cc(/C=C3\SC(=S)N(CCCN4CCOCC4)C3=O)c(=O)[nH]c2c1	ZINC000102738932	557306856	/nfs/dbraw/zinc/30/68/56/557306856.db2.gz	NNXOTIULISFCND-PDGQHHTCSA-N	0	0	445.566	2.460	40	10		IECBRN
COc1cc(/C=C2/C(=N)N3N=C(CC(=O)N4CCCC4)SC3=NC2=O)cc(OC)c1O	ZINC000102463811	557330010	/nfs/dbraw/zinc/33/00/10/557330010.db2.gz	GUOCQDJBIDXXLY-DEOCGYTFSA-N	0	0	443.485	2.041	40	10		IECBRN
C[C@@H](C(=O)NCc1ccc(N2CCOCC2)cc1)N(c1ccccc1F)S(C)(=O)=O	ZINC000113956724	557381792	/nfs/dbraw/zinc/38/17/92/557381792.db2.gz	KWONTVSMWAZOBW-INIZCTEOSA-N	0	0	435.521	2.133	40	10		IECBRN
CCOc1cc(/C=C2/C(=N)N3N=CSC3=NC2=O)cc(Cl)c1OS(C)(=O)=O	ZINC000033457647	557399350	/nfs/dbraw/zinc/39/93/50/557399350.db2.gz	AFFCJEVPEBKBRG-ATKYUWIWSA-N	0	0	428.879	2.326	40	10		IECBRN
COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(N3CCCC3)cc2)cc1OC	ZINC000224442239	557606706	/nfs/dbraw/zinc/60/67/06/557606706.db2.gz	SKBDLGPIASWANS-UHFFFAOYSA-N	0	0	447.557	2.241	40	10		IECBRN
CCOC(=O)Cn1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c2cc(Br)ccc21	ZINC000059087249	557813825	/nfs/dbraw/zinc/81/38/25/557813825.db2.gz	GOYNZIAEAPMBQP-UHFFFAOYSA-N	0	0	448.273	2.401	40	10		IECBRN
CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCC(=O)Nc1ccccc1F	ZINC000107936917	569251747	/nfs/dbraw/zinc/25/17/47/569251747.db2.gz	VKDAHDZZMIWHOU-UHFFFAOYSA-N	0	0	443.456	2.156	40	10		IECBRN
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(N4CCOCC4)cc3C)C2=O)o1	ZINC000033371524	569259144	/nfs/dbraw/zinc/25/91/44/569259144.db2.gz	CUSNGETURNMFRI-PDGQHHTCSA-N	0	0	425.441	2.304	40	10		IECBRN
CCN1C(=O)[C@H]2[C@H](c3ccccc3O)[NH2+][C@@](Cc3c[nH]c4ccccc34)(C(=O)[O-])[C@@H]2C1=O	ZINC000006512475	291331920	/nfs/dbraw/zinc/33/19/20/291331920.db2.gz	YDFXQMJFEDEDNF-KCOOYEKVSA-N	0	0	433.464	2.205	40	10		IECBRN
CN1CCc2cc([C@@H](CNS(=O)(=O)CCc3ccccc3)N3CCOCC3)ccc21	ZINC000022735734	523998397	/nfs/dbraw/zinc/99/83/97/523998397.db2.gz	MJDQXNOGDJOFNE-HSZRJFAPSA-N	0	0	429.586	2.214	40	10		IECBRN
O=C(COc1ccccc1/C=C1/SC(=S)N(C[C@H]2CCCO2)C1=O)N1CCOCC1	ZINC000009232229	556261677	/nfs/dbraw/zinc/26/16/77/556261677.db2.gz	AITRSRDCFVPYKJ-YAJBTMAUSA-N	0	0	448.566	2.304	40	10		IECBRN
CCN(CC)c1ccc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)c(OC)c1	ZINC000214685258	556339955	/nfs/dbraw/zinc/33/99/55/556339955.db2.gz	DAZUXSWLISTIJL-LDADJPATSA-N	0	0	433.530	2.437	40	10		IECBRN
CC(=O)Oc1c(Br)cc(C=C2C(=O)NC(=S)NC2=O)cc1Br	ZINC000408760007	556686976	/nfs/dbraw/zinc/68/69/76/556686976.db2.gz	PVVGJHOWYSLGAI-UHFFFAOYSA-N	0	0	448.092	2.051	40	10		IECBRN
CN1C(=O)C(=Cc2cc(Br)c(I)o2)C(=O)N(C)C1=O	ZINC000408848198	556869471	/nfs/dbraw/zinc/86/94/71/556869471.db2.gz	QPUQMOYPALZYQH-UHFFFAOYSA-N	0	0	439.003	2.081	40	10		IECBRN
COc1cc(C=C2C(=O)NC(=S)N(C)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1	ZINC000408917275	556888974	/nfs/dbraw/zinc/88/89/74/556888974.db2.gz	QFBDUXRAUUYEFF-OQLLNIDSSA-N	0	0	427.438	2.439	40	10		IECBRN
COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)ccc1Oc1ccc([N+](=O)[O-])cn1	ZINC000408960647	556899515	/nfs/dbraw/zinc/89/95/15/556899515.db2.gz	HOVGDATVXUHDGQ-UHFFFAOYSA-N	0	0	428.426	2.389	40	10		IECBRN
C[C@H]1CN(c2nc3c(c(=O)[nH]2)CCN(Cc2ccc(N4CCOCC4)cc2)C3)C[C@H](C)O1	ZINC000072347257	556918279	/nfs/dbraw/zinc/91/82/79/556918279.db2.gz	RLXWCABERUBTKK-ROUUACIJSA-N	0	0	439.560	2.191	40	10		IECBRN
COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCC(=O)Nc1ccc(C)cc1C	ZINC000409250411	557030469	/nfs/dbraw/zinc/03/04/69/557030469.db2.gz	LFOUKCWMORFPHO-UHFFFAOYSA-N	0	0	439.493	2.244	40	10		IECBRN
CSC1=NC(=O)C2=c3cc(Br)ccc3=N[C@H](c3ccc(N(C)C)cc3)N2N1	ZINC000588225006	557151837	/nfs/dbraw/zinc/15/18/37/557151837.db2.gz	HFPQZGUHENBYRJ-KRWDZBQOSA-N	0	0	444.358	2.021	40	10		IECBRN
COc1ccc(N2CCN(C(=O)c3ccc4c(c3)C[C@@H](C)N4S(C)(=O)=O)CC2)cc1	ZINC000010324493	557217458	/nfs/dbraw/zinc/21/74/58/557217458.db2.gz	NBIZBWDWNKWMNB-MRXNPFEDSA-N	0	0	429.542	2.368	40	10		IECBRN
O=C([O-])[C@H]1[NH2+][C@@H](c2ccccc2O)[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@H]21	ZINC000102779921	557308073	/nfs/dbraw/zinc/30/80/73/557308073.db2.gz	UXPNNSRPGORKSY-WCVJEAGWSA-N	0	0	431.242	2.058	40	10		IECBRN
CC[C@H](C(=O)NCc1ccc(N2CCOCC2)cc1)N(c1ccccc1)S(C)(=O)=O	ZINC000113945445	557380510	/nfs/dbraw/zinc/38/05/10/557380510.db2.gz	WDOSFKAZESGXGN-OAQYLSRUSA-N	0	0	431.558	2.384	40	10		IECBRN
CCCNS(=O)(=O)c1cc(C(=O)N2CCN(c3ccc(OC)cc3)CC2)ccc1OC	ZINC000014291965	557434772	/nfs/dbraw/zinc/43/47/72/557434772.db2.gz	AURIVTHZBIPBEE-UHFFFAOYSA-N	0	0	447.557	2.355	40	10		IECBRN
C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCc1ccc(N2CCOCC2)cc1	ZINC000224325278	557591853	/nfs/dbraw/zinc/59/18/53/557591853.db2.gz	MEUCLMLIXWFLTG-QGZVFWFLSA-N	0	0	447.557	2.003	40	10		IECBRN
COc1ccc(N2CCN(C(=O)[C@H](C)Oc3ccc(N(C)S(C)(=O)=O)cc3)CC2)cc1	ZINC000224657830	557637114	/nfs/dbraw/zinc/63/71/14/557637114.db2.gz	JFQDJBPIWHBVAS-KRWDZBQOSA-N	0	0	447.557	2.207	40	10		IECBRN
COc1ccc(N2CCN(C(=O)[C@@H](C)Oc3ccc(N(C)S(C)(=O)=O)cc3)CC2)cc1	ZINC000224657780	557637141	/nfs/dbraw/zinc/63/71/41/557637141.db2.gz	JFQDJBPIWHBVAS-QGZVFWFLSA-N	0	0	447.557	2.207	40	10		IECBRN
COc1ccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3ccc(SC)cc3)CC2)cc1	ZINC000225062773	557684333	/nfs/dbraw/zinc/68/43/33/557684333.db2.gz	ICTPYMLXFQJVGQ-UHFFFAOYSA-N	0	0	449.598	2.386	40	10		IECBRN
CCN(CC)c1ccc(CNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1	ZINC000225538812	557738495	/nfs/dbraw/zinc/73/84/95/557738495.db2.gz	NCBUPYAHGMUWQL-UHFFFAOYSA-N	0	0	431.558	2.484	40	10		IECBRN
COc1ccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3cc(C)ccc3C)CC2)cc1	ZINC000225930749	557793936	/nfs/dbraw/zinc/79/39/36/557793936.db2.gz	XOGYLZKMOQSIQV-UHFFFAOYSA-N	0	0	431.558	2.281	40	10		IECBRN
COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000059498620	557826466	/nfs/dbraw/zinc/82/64/66/557826466.db2.gz	VNZWIFUQOIEJHG-UHFFFAOYSA-N	0	0	444.381	2.218	40	10		IECBRN
COc1cccc([C@H]2[NH2+][C@@](Cc3ccccc3)(C(=O)[O-])[C@@H]3C(=O)N(C(C)C)C(=O)[C@@H]32)c1O	ZINC000015277599	568754781	/nfs/dbraw/zinc/75/47/81/568754781.db2.gz	RLGWTPZWXAJVMW-YBJWPOLQSA-N	0	0	438.480	2.121	40	10		IECBRN
COc1ccc(/C=C2\SC(=S)N(CCCC(=O)N[C@H]3CSC[C@@H]3O)C2=O)cc1	ZINC000054361076	568940716	/nfs/dbraw/zinc/94/07/16/568940716.db2.gz	JDVWDXIKGAWIGI-CUZNSMAMSA-N	0	0	438.596	2.269	40	10		IECBRN
CC(C)OC(=O)CN1C(=O)S/C(=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C1=O	ZINC000205710220	569261068	/nfs/dbraw/zinc/26/10/68/569261068.db2.gz	SCTQNBHDPLJGLY-MHWRWJLKSA-N	0	0	435.458	2.419	40	10		IECBRN
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccncc3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	ZINC000200259845	569261117	/nfs/dbraw/zinc/26/11/17/569261117.db2.gz	VAIQKVMGGMOFJZ-PHJXOXRPSA-N	0	0	448.548	2.259	40	10		IECBRN
CCN(C(=O)[C@@H](C)N1C(=O)/C(=C\c2cccs2)SC1=S)[C@@H]1CCS(=O)(=O)C1	ZINC000033589220	520011248	/nfs/dbraw/zinc/01/12/48/520011248.db2.gz	BOSHFUUYXQYLIF-ZGQQQQJYSA-N	0	0	444.625	2.373	40	10		IECBRN
CCN(CC)c1ccc(CN2CCc3c(nc(N4CCOCC4)[nH]c3=O)C2)c(OC)c1	ZINC000012117787	520895964	/nfs/dbraw/zinc/89/59/64/520895964.db2.gz	YLWSDXYFWWDKBD-UHFFFAOYSA-N	0	0	427.549	2.020	40	10		IECBRN
CCOC(=O)[C@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@H]1c1ccc(O)c(O)c1	ZINC000020802399	521279100	/nfs/dbraw/zinc/27/91/00/521279100.db2.gz	YMGSUZWZXSUJGB-MOPGFXCFSA-N	0	0	425.441	2.209	40	10		IECBRN
CS(=O)(=O)C1=NN2C(=NC(=O)/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C2=N)S1	ZINC000041077720	525099260	/nfs/dbraw/zinc/09/92/60/525099260.db2.gz	QADPLAFNZCWDRO-PEMMUPCOSA-N	0	0	445.438	2.476	40	10		IECBRN
CC1=NN(c2ccccc2)C(=O)C1=CNc1cc2c(cc1N1CCOCC1)n(C)c(=O)n2C	ZINC000408526488	555715749	/nfs/dbraw/zinc/71/57/49/555715749.db2.gz	CFHYYCKOKQMOIW-SDXDJHTJSA-N	0	0	446.511	2.432	40	10		IECBRN
CCOC(=O)c1cccc(-n2c(C)cc(/C=C3/NC(=O)N(CC(=O)OC)C3=O)c2C)c1	ZINC000408549151	555823044	/nfs/dbraw/zinc/82/30/44/555823044.db2.gz	PYLBVHHXFNCTPB-WOJGMQOQSA-N	0	0	425.441	2.337	40	10		IECBRN
CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OS(=O)(=O)c1ccc(C)cc1	ZINC000408764322	556829507	/nfs/dbraw/zinc/82/95/07/556829507.db2.gz	MEMFGDUOEODAML-UHFFFAOYSA-N	0	0	446.506	2.076	40	10		IECBRN
COc1ccc(OC)c(COc2ccc(C=C3C(=O)NC(=S)NC3=O)cc2OC)c1	ZINC000408988597	556910583	/nfs/dbraw/zinc/91/05/83/556910583.db2.gz	IMJHRRXVYAESOE-UHFFFAOYSA-N	0	0	428.466	2.206	40	10		IECBRN
COc1ccc(N2CCN(C(=O)CCc3ccc(S(=O)(=O)NC4CC4)cc3)CC2)cc1	ZINC000019930683	556948355	/nfs/dbraw/zinc/94/83/55/556948355.db2.gz	ONAIFCPBKLWDIM-UHFFFAOYSA-N	0	0	443.569	2.417	40	10		IECBRN
CCOC(=O)[C@]1(Cc2ccccc2)N[C@@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(C)C(=O)[C@H]21	ZINC000020150343	556991288	/nfs/dbraw/zinc/99/12/88/556991288.db2.gz	QHIVQEPFEBLHHD-AIFLQVKLSA-N	0	0	435.524	2.173	40	10		IECBRN
COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCC(=O)Nc1cccc(C)c1C	ZINC000409265794	557039159	/nfs/dbraw/zinc/03/91/59/557039159.db2.gz	PGEGWWFTTUUPEQ-UHFFFAOYSA-N	0	0	439.493	2.244	40	10		IECBRN
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccnc3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	ZINC000038201017	557208191	/nfs/dbraw/zinc/20/81/91/557208191.db2.gz	BJILEFDYEODUJJ-FNGUVFISSA-N	0	0	448.548	2.259	40	10		IECBRN
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccnc3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	ZINC000038201016	557208270	/nfs/dbraw/zinc/20/82/70/557208270.db2.gz	BJILEFDYEODUJJ-CNSVBDKNSA-N	0	0	448.548	2.259	40	10		IECBRN
COc1ccc(N2CCN(C(=O)[C@@H](C)N(c3cccc(OC)c3)S(C)(=O)=O)CC2)cc1	ZINC000220165279	557283418	/nfs/dbraw/zinc/28/34/18/557283418.db2.gz	IXOUJIDVSQBBHL-QGZVFWFLSA-N	0	0	447.557	2.207	40	10		IECBRN
CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCc1cccc([N+](=O)[O-])c1	ZINC000113833687	557307201	/nfs/dbraw/zinc/30/72/01/557307201.db2.gz	OYDVOQWYQYZFKK-UHFFFAOYSA-N	0	0	427.438	2.487	40	10		IECBRN
CN(C(=O)CN1C(=O)/C(=C\c2ccccc2Cl)SC1=S)[C@H]1CCS(=O)(=O)C1	ZINC000033582254	557413892	/nfs/dbraw/zinc/41/38/92/557413892.db2.gz	SJJWVMIAGVCTHM-ACLQVGRQSA-N	0	0	444.987	2.187	40	10		IECBRN
COc1cc(/C=C2/C(=N)N3N=C(CC(=O)N4CCCCC4)SC3=NC2=O)ccc1O	ZINC000103108336	557419151	/nfs/dbraw/zinc/41/91/51/557419151.db2.gz	BRJSOLYVLFDCOG-JJIJXQAVSA-N	0	0	427.486	2.423	40	10		IECBRN
COc1cccc(C(=O)NC(=S)N2CCN(c3ccc(OC)cc3[N+](=O)[O-])CC2)c1	ZINC000017096900	557477914	/nfs/dbraw/zinc/47/79/14/557477914.db2.gz	NZNRJSXCQPTQAC-UHFFFAOYSA-N	0	0	430.486	2.449	40	10		IECBRN
COCCn1nnnc1[C@H](c1ccc(N(C)C)cc1)N1CCN(Cc2ccccc2)CC1	ZINC000019584871	557501261	/nfs/dbraw/zinc/50/12/61/557501261.db2.gz	KCWDMWWTJKXNGW-QHCPKHFHSA-N	0	0	435.576	2.293	40	10		IECBRN
CN1C(=O)C(=Cc2cn(CC(=O)NCc3cccs3)c3ccccc23)C(=O)N(C)C1=O	ZINC000059182385	557817986	/nfs/dbraw/zinc/81/79/86/557817986.db2.gz	LQMIVAPFTBDYAZ-UHFFFAOYSA-N	0	0	436.493	2.453	40	10		IECBRN
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccco3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	ZINC000059418539	557823402	/nfs/dbraw/zinc/82/34/02/557823402.db2.gz	FOHFWKNHWAEQRB-LVSKKATPSA-N	0	0	437.521	2.457	40	10		IECBRN
NS(=O)(=O)N1CCC(C(=O)OCC(=O)Nc2ccc(/N=N/c3ccccc3)cc2)CC1	ZINC000036395803	568896314	/nfs/dbraw/zinc/89/63/14/568896314.db2.gz	TWEGTISOAHLMKW-WCWDXBQESA-N	0	0	445.501	2.499	40	10		IECBRN
COCCn1nnnc1[C@H](c1ccc(OC)cc1)N1CCN(c2ccc(OC)cc2)CC1	ZINC000013504266	132347902	/nfs/dbraw/zinc/34/79/02/132347902.db2.gz	YVKCXPPCVRNGPU-QFIPXVFZSA-N	0	0	438.532	2.248	40	10		IECBRN
CCOc1cccc(N(CC(=O)NCc2ccc(N3CCOCC3)cc2)S(C)(=O)=O)c1	ZINC000022395396	521382138	/nfs/dbraw/zinc/38/21/38/521382138.db2.gz	WYEMKJQEWLJWGC-UHFFFAOYSA-N	0	0	447.557	2.004	40	10		IECBRN
Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H](C1=O)C1(C(=O)c3ccccc3C1=O)N1CCC[C@@H]21	ZINC000009109003	555509278	/nfs/dbraw/zinc/50/92/78/555509278.db2.gz	IYWKNORQGIPWJY-WDSOQIARSA-N	0	0	445.431	2.305	40	10		IECBRN
COc1ccc(N2CCN(C(=O)[C@H](C)NS(=O)(=O)c3ccc(OC)c(C)c3)CC2)cc1	ZINC000408588535	555940365	/nfs/dbraw/zinc/94/03/65/555940365.db2.gz	DBIOVHMWGDAHFR-KRWDZBQOSA-N	0	0	447.557	2.028	40	10		IECBRN
CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1	ZINC000408617310	555988430	/nfs/dbraw/zinc/98/84/30/555988430.db2.gz	COBPASVAELNMIA-KRWDZBQOSA-N	0	0	447.557	2.110	40	10		IECBRN
CN(Cc1ccc(OCC(=O)NCc2ccc(N3CCCC3)cc2)cc1)S(C)(=O)=O	ZINC000013670875	556551722	/nfs/dbraw/zinc/55/17/22/556551722.db2.gz	WJZQHGLULVOVFA-UHFFFAOYSA-N	0	0	431.558	2.373	40	10		IECBRN
CC(=O)NC1=NC(=O)/C(=C/c2cc(Br)c(OC(C)=O)c([N+](=O)[O-])c2)S1	ZINC000408917048	556888749	/nfs/dbraw/zinc/88/87/49/556888749.db2.gz	LNEXVWILERVNAQ-WZUFQYTHSA-N	0	0	428.220	2.389	40	10		IECBRN
C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2/C=C2/SC(=S)N(CCC(=O)[O-])C2=O)CC1	ZINC000409103748	556952134	/nfs/dbraw/zinc/95/21/34/556952134.db2.gz	FLTJSLRWUIAHBZ-RVDMUPIBSA-N	0	0	436.515	2.023	40	10		IECBRN
COCCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)C1=O	ZINC000409126119	556965400	/nfs/dbraw/zinc/96/54/00/556965400.db2.gz	AUIWNJGEOOWLCL-GZTJUZNOSA-N	0	0	435.527	2.424	40	10		IECBRN
O=C(CN1C(=O)N/C(=C\c2ccc(N3CCOCC3)c(F)c2)C1=O)Nc1ccc(F)cc1	ZINC000409142376	556968352	/nfs/dbraw/zinc/96/83/52/556968352.db2.gz	KBJONGXVTMHDFJ-PDGQHHTCSA-N	0	0	442.422	2.333	40	10		IECBRN
COCCNC(=O)Cn1cc(/C=C2\SC(=S)N(CCOC)C2=O)c2ccccc21	ZINC000409144895	556976534	/nfs/dbraw/zinc/97/65/34/556976534.db2.gz	HBHLPBVRQSEGOP-BOPFTXTBSA-N	0	0	433.555	2.252	40	10		IECBRN
CN1C(=O)/C(=C\c2cn(CC(=O)NCc3ccccc3)c3ccccc23)C(=O)NC1=S	ZINC000409145880	556976906	/nfs/dbraw/zinc/97/69/06/556976906.db2.gz	PCIVXRNMJINAKR-WQRHYEAKSA-N	0	0	432.505	2.214	40	10		IECBRN
COC(=O)c1ccc(/C=C2\SC(=S)N(CCCC(=O)N3CCN(C)CC3)C2=O)cc1	ZINC000020227386	557001018	/nfs/dbraw/zinc/00/10/18/557001018.db2.gz	IPKHSELUQKYGDD-VKAVYKQESA-N	0	0	447.582	2.229	40	10		IECBRN
Cc1ccc(NC(=O)COC(=O)c2ccc(C=C3C(=O)N(C)C(=O)N(C)C3=O)cc2)cc1	ZINC000409210714	557005347	/nfs/dbraw/zinc/00/53/47/557005347.db2.gz	KTLUSWMXGBYDFG-UHFFFAOYSA-N	0	0	435.436	2.224	40	10		IECBRN
CCOC(=O)COc1ccc(/C=C2\SC(=S)N(CC(=O)OC)C2=O)cc1OC	ZINC000409212015	557006657	/nfs/dbraw/zinc/00/66/57/557006657.db2.gz	PDTHOZWWZSCZPG-ZSOIEALJSA-N	0	0	425.484	2.011	40	10		IECBRN
Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H](C1=O)C1(C(=O)c3ccccc3C1=O)N1CCC[C@@H]21	ZINC000103561825	557138669	/nfs/dbraw/zinc/13/86/69/557138669.db2.gz	QXLDGZAVTPKABL-FHWLQOOXSA-N	0	0	445.431	2.305	40	10		IECBRN
Cc1ccc(N(CC(=O)NCc2ccc(N3CCOCC3)cc2)S(C)(=O)=O)cc1C	ZINC000010113344	557205781	/nfs/dbraw/zinc/20/57/81/557205781.db2.gz	CYAJSNKZIOXKFD-UHFFFAOYSA-N	0	0	431.558	2.222	40	10		IECBRN
CS(=O)(=O)N(CC(=O)NCc1ccc(N2CCCC2)cc1)c1ccc2c(c1)OCCO2	ZINC000010113627	557205888	/nfs/dbraw/zinc/20/58/88/557205888.db2.gz	SNMRQZBMWZEJMY-UHFFFAOYSA-N	0	0	445.541	2.140	40	10		IECBRN
COc1ccc(N2CCN(C(=O)[C@H](C)N(c3ccccc3F)S(C)(=O)=O)CC2)cc1	ZINC000220301606	557290570	/nfs/dbraw/zinc/29/05/70/557290570.db2.gz	BQWHHKKLBNHKQX-INIZCTEOSA-N	0	0	435.521	2.338	40	10		IECBRN
COc1ccc(S(=O)(=O)NCc2ccc(N3CCOCC3)cc2)cc1N1CCCC1=O	ZINC000113949884	557381044	/nfs/dbraw/zinc/38/10/44/557381044.db2.gz	NPQZPINDHASPKB-UHFFFAOYSA-N	0	0	445.541	2.137	40	10		IECBRN
CN(C(=O)CCN1C(=O)/C(=C\c2ccc(F)cc2)SC1=S)[C@H]1CCS(=O)(=O)C1	ZINC000033544777	557410200	/nfs/dbraw/zinc/41/02/00/557410200.db2.gz	ULQIELKIJKZUTA-GWQWUEFDSA-N	0	0	442.559	2.063	40	10		IECBRN
COc1ccc(N2CCN(S(=O)(=O)c3nnc(NC(=O)C(C)(C)C)s3)CC2)cc1	ZINC000223592348	557489936	/nfs/dbraw/zinc/48/99/36/557489936.db2.gz	PEAZUNLHFSMDPD-UHFFFAOYSA-N	0	0	439.563	2.042	40	10		IECBRN
COC(=O)C1=C(C)N(C(C)C)C(=O)/C1=C\c1ccc(OCC(=O)NC[C@@H]2CCCO2)cc1	ZINC000058903827	557815116	/nfs/dbraw/zinc/81/51/16/557815116.db2.gz	HUXCPGWYCZRHNB-SCWSXOCZSA-N	0	0	442.512	2.442	40	10		IECBRN
CCOC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccc(N(C)C)cc2)[C@@H]2C(=O)N(C)C(=O)[C@H]21	ZINC000245230380	569205481	/nfs/dbraw/zinc/20/54/81/569205481.db2.gz	QHIVQEPFEBLHHD-FBROZUCGSA-N	0	0	435.524	2.173	40	10		IECBRN
O=C(CN1C(=O)N/C(=C\c2ccc(N3CCOCC3)c(F)c2)C1=O)Nc1ccccc1F	ZINC000096504873	569260577	/nfs/dbraw/zinc/26/05/77/569260577.db2.gz	OFSPQWCIDUPZPC-PDGQHHTCSA-N	0	0	442.422	2.333	40	10		IECBRN
CC(=O)[C@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(N(C)C)cc3)c(=O)n12	ZINC000020161634	569353948	/nfs/dbraw/zinc/35/39/48/569353948.db2.gz	GOVXDZKTTZWQHH-FKSYJTAYSA-N	0	0	433.533	2.341	40	10		IECBRN
CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](c1ccccc1O)[NH2+][C@@]2(Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000001084521	291331933	/nfs/dbraw/zinc/33/19/33/291331933.db2.gz	YDFXQMJFEDEDNF-PWSZPPJVSA-N	0	0	433.464	2.205	40	10		IECBRN
COCCn1nnnc1[C@H](c1ccccc1OC)N1CCN(c2ccc(OC)cc2)CC1	ZINC000013504276	132347897	/nfs/dbraw/zinc/34/78/97/132347897.db2.gz	FCVVGZNQZRHUCK-QFIPXVFZSA-N	0	0	438.532	2.248	40	10		IECBRN
CCOC(=O)[C@@]1(Cc2ccccc2)N[C@@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(C)C(=O)[C@@H]21	ZINC000012495105	521183830	/nfs/dbraw/zinc/18/38/30/521183830.db2.gz	QHIVQEPFEBLHHD-PDFGSZSQSA-N	0	0	435.524	2.173	40	10		IECBRN
CN1CCc2cc([C@H](CNS(=O)(=O)CCc3ccccc3)N3CCOCC3)ccc21	ZINC000022735737	523999518	/nfs/dbraw/zinc/99/95/18/523999518.db2.gz	MJDQXNOGDJOFNE-QHCPKHFHSA-N	0	0	429.586	2.214	40	10		IECBRN
CCOC(=O)c1ccc(-c2ccc(C=C3C(=O)N(C)C(=O)N(C)C3=O)o2)c([N+](=O)[O-])c1	ZINC000408718217	556140522	/nfs/dbraw/zinc/14/05/22/556140522.db2.gz	BVLRVDVYSGQVLA-UHFFFAOYSA-N	0	0	427.369	2.465	40	10		IECBRN
CN(C)S(=O)(=O)N(CC(=O)NCc1ccc(N2CCCC2)cc1)c1ccc(F)cc1	ZINC000030756248	556504829	/nfs/dbraw/zinc/50/48/29/556504829.db2.gz	YITQYWSEUMCNBS-UHFFFAOYSA-N	0	0	434.537	2.355	40	10		IECBRN
O=c1[nH]c(-c2ccncc2)nc2c1CCN(Cc1ccc(O)c(CN3CCOCC3)c1)C2	ZINC000019292979	556732420	/nfs/dbraw/zinc/73/24/20/556732420.db2.gz	NAHVZOKVVLVADB-UHFFFAOYSA-N	0	0	433.512	2.340	40	10		IECBRN
COC(=O)c1ccc(/C=C2\SC(=S)N(CCCC(=O)N3CCOCC3)C2=O)cc1	ZINC000001143795	556767734	/nfs/dbraw/zinc/76/77/34/556767734.db2.gz	OJMPPCWTFMONEP-SSZFMOIBSA-N	0	0	434.539	2.313	40	10		IECBRN
CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCC(=O)Nc1ccc(C)cc1	ZINC000409006082	556916109	/nfs/dbraw/zinc/91/61/09/556916109.db2.gz	HOEZEBFBKGRNAZ-UHFFFAOYSA-N	0	0	439.493	2.326	40	10		IECBRN
COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1OCC(=O)Nc1ccccc1C	ZINC000409007253	556916540	/nfs/dbraw/zinc/91/65/40/556916540.db2.gz	NGHKKTBNRGATBR-UHFFFAOYSA-N	0	0	437.452	2.455	40	10		IECBRN
C[C@@H]1CN(c2nc3c(c(=O)[nH]2)CCN(Cc2ccc(N4CCOCC4)cc2)C3)C[C@@H](C)O1	ZINC000072347258	556918245	/nfs/dbraw/zinc/91/82/45/556918245.db2.gz	RLXWCABERUBTKK-QZTJIDSGSA-N	0	0	439.560	2.191	40	10		IECBRN
COc1ccc(CNc2nc(N)nc(CN3CCN(c4ccc(OC)cc4)CC3)n2)cc1	ZINC000072470774	556973707	/nfs/dbraw/zinc/97/37/07/556973707.db2.gz	OYXKLZCCGVZPMU-UHFFFAOYSA-N	0	0	435.532	2.405	40	10		IECBRN
COC(=O)C1=C(C)NC(=O)/C1=C\c1ccc(CNC(=O)C(=O)Nc2cccc(Cl)c2)o1	ZINC000409186282	556991261	/nfs/dbraw/zinc/99/12/61/556991261.db2.gz	ZYCJCFINJBUYHH-SXGWCWSVSA-N	0	0	443.843	2.148	40	10		IECBRN
COc1ccc(C(=O)NN2C(=O)/C(=C/c3ccc(OCC(N)=O)cc3)SC2=S)cc1	ZINC000409212455	557007143	/nfs/dbraw/zinc/00/71/43/557007143.db2.gz	QGDURRJMZNLUPC-YBEGLDIGSA-N	0	0	443.506	2.106	40	10		IECBRN
COc1ccc(N2CCN(CC3(O)CCN(c4cccc(C)c4)CC3)[C@@H](C(N)=O)C2)cc1	ZINC000257328017	557122659	/nfs/dbraw/zinc/12/26/59/557122659.db2.gz	XDTZFBVOLJCIKJ-HSZRJFAPSA-N	0	0	438.572	2.011	40	10		IECBRN
CCCOc1c(I)cc(C=C2C(=O)NC(=S)NC2=O)cc1OC	ZINC000096193604	557182599	/nfs/dbraw/zinc/18/25/99/557182599.db2.gz	COEPVPLKZZJJJB-UHFFFAOYSA-N	0	0	446.266	2.003	40	10		IECBRN
CS(=O)(=O)N(CC(=O)NCc1ccc(N2CCCCC2)cc1)c1ccc2c(c1)OCO2	ZINC000010113186	557205564	/nfs/dbraw/zinc/20/55/64/557205564.db2.gz	UJJKOJMXVRCQAI-UHFFFAOYSA-N	0	0	445.541	2.488	40	10		IECBRN
O=C(c1ccc(Cl)cc1)N1C[C@@H]2COCCN2C2(CN(Cc3ccccc3O)C2)C1	ZINC000604381030	557236170	/nfs/dbraw/zinc/23/61/70/557236170.db2.gz	BZSJMNHQZKZBQR-HXUWFJFHSA-N	0	0	427.932	2.457	40	10	biogenic,in-vitro	IECBRN
O=C(c1ccc(Cl)cc1)N1C[C@@H]2COCCN2C2(CN(Cc3ccc(O)c(O)c3)C2)C1	ZINC000604381961	557236787	/nfs/dbraw/zinc/23/67/87/557236787.db2.gz	WSOPEARLSILWLD-LJQANCHMSA-N	0	0	443.931	2.162	40	10	biogenic,in-vitro	IECBRN
COc1cccc(N([C@@H](C)C(=O)NCc2ccc(N3CCOCC3)cc2)S(C)(=O)=O)c1	ZINC000220179053	557283568	/nfs/dbraw/zinc/28/35/68/557283568.db2.gz	FQWXWKTZAIFUMK-KRWDZBQOSA-N	0	0	447.557	2.003	40	10		IECBRN
COc1ccc(N2CCN(C(=O)[C@@H](C)N(c3cccc(F)c3)S(C)(=O)=O)CC2)cc1	ZINC000220471996	557296717	/nfs/dbraw/zinc/29/67/17/557296717.db2.gz	AFSBIHNAZKUYCF-MRXNPFEDSA-N	0	0	435.521	2.338	40	10		IECBRN
O=C([O-])[C@H]1[NH2+][C@H](c2ccccc2O)[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12	ZINC000013555713	557351387	/nfs/dbraw/zinc/35/13/87/557351387.db2.gz	LAGMNMHQNKPYJG-JONQDZQNSA-N	0	0	431.242	2.058	40	10		IECBRN
O=C(NCc1ccc(N2CCOCC2)cc1)c1cccc(N2CCCCS2(=O)=O)c1	ZINC000222557741	557351564	/nfs/dbraw/zinc/35/15/64/557351564.db2.gz	PHFTYVXYVAWMIN-UHFFFAOYSA-N	0	0	429.542	2.383	40	10		IECBRN
CC(=O)N1CCCc2cc(S(=O)(=O)NCc3ccc(N4CCOCC4)cc3)ccc21	ZINC000223867467	557522811	/nfs/dbraw/zinc/52/28/11/557522811.db2.gz	BQCVBZSHWZYAHV-UHFFFAOYSA-N	0	0	429.542	2.301	40	10		IECBRN
COc1ccc(N2CCN(C(=O)C[C@H](NS(C)(=O)=O)c3ccc(F)cc3)CC2)cc1	ZINC000225947323	557795923	/nfs/dbraw/zinc/79/59/23/557795923.db2.gz	BEBXPIATKNMIHI-FQEVSTJZSA-N	0	0	435.521	2.164	40	10		IECBRN
COc1ccc([C@@H](CC(=O)N2CCN(c3ccc(OC)cc3)CC2)NS(C)(=O)=O)cc1	ZINC000225957093	557796841	/nfs/dbraw/zinc/79/68/41/557796841.db2.gz	YYAGJPYSMPOIIA-OAQYLSRUSA-N	0	0	447.557	2.033	40	10		IECBRN
CC1=NC(=O)N[C@@H](c2ccc(N3CCOCC3)cc2)C1NC(=O)c1ccc([N+](=O)[O-])cc1	ZINC000026780249	568895735	/nfs/dbraw/zinc/89/57/35/568895735.db2.gz	UIDOYBRMMIBRAD-FQEVSTJZSA-N	0	0	437.456	2.447	40	10		IECBRN
COC(=O)COc1ccc(S(=O)(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1C	ZINC000033614628	569259523	/nfs/dbraw/zinc/25/95/23/569259523.db2.gz	BJGNMXXDJRXVQV-UHFFFAOYSA-N	0	0	434.514	2.066	40	10		IECBRN
COc1ccc(C(=O)NN2C(=O)/C(=C\c3ccccc3OCC(N)=O)SC2=S)cc1	ZINC000107749134	569260559	/nfs/dbraw/zinc/26/05/59/569260559.db2.gz	QXNAWRGLEMXWGF-MHWRWJLKSA-N	0	0	443.506	2.106	40	10		IECBRN
COCCn1nnnc1[C@@H](c1ccc(OC)cc1)N1CCN(c2ccc(OC)cc2)CC1	ZINC000013504267	132347905	/nfs/dbraw/zinc/34/79/05/132347905.db2.gz	YVKCXPPCVRNGPU-JOCHJYFZSA-N	0	0	438.532	2.248	40	10		IECBRN
CCOc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1	ZINC000013633197	132352215	/nfs/dbraw/zinc/35/22/15/132352215.db2.gz	DXIVUFSNMIHIGB-UHFFFAOYSA-N	0	0	447.557	2.063	40	10		IECBRN
O=C(COc1ccccc1/C=C1/SC(=S)N(C[C@@H]2CCCO2)C1=O)N1CCOCC1	ZINC000009232228	556261708	/nfs/dbraw/zinc/26/17/08/556261708.db2.gz	AITRSRDCFVPYKJ-IQFISFIMSA-N	0	0	448.566	2.304	40	10		IECBRN
COc1ccc(N(CC(=O)NCc2ccc(N3CCCC3)cc2)S(C)(=O)=O)cc1OC	ZINC000013668826	556549238	/nfs/dbraw/zinc/54/92/38/556549238.db2.gz	IAZHZRSRBFKSEX-UHFFFAOYSA-N	0	0	447.557	2.386	40	10		IECBRN
CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OC(=O)c1ccc(OC)cc1	ZINC000408884458	556877808	/nfs/dbraw/zinc/87/78/08/556877808.db2.gz	ZITMGNWYTUCKLI-UHFFFAOYSA-N	0	0	426.450	2.227	40	10		IECBRN
CN1C(=O)C(=Cc2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)C(=O)N(C)C1=S	ZINC000408904041	556883586	/nfs/dbraw/zinc/88/35/86/556883586.db2.gz	CSROPXZHNHYUIP-UHFFFAOYSA-N	0	0	427.457	2.442	40	10		IECBRN
COc1cc(C=C2C(=O)NC(=S)N(C)C2=O)ccc1OCc1cccc([N+](=O)[O-])c1	ZINC000408914231	556889678	/nfs/dbraw/zinc/88/96/78/556889678.db2.gz	XLDYTONTWOTAHE-OQLLNIDSSA-N	0	0	427.438	2.439	40	10		IECBRN
COc1cc(N2CCOCC2)ccc1/C=C1\NC(=O)N(CC(=O)Nc2ccccc2)C1=O	ZINC000409237237	557019151	/nfs/dbraw/zinc/01/91/51/557019151.db2.gz	ITCZQDFMTWZKEG-UYRXBGFRSA-N	0	0	436.468	2.063	40	10		IECBRN
CCSC1=NC(=O)C2=c3ccccc3=N[C@H](c3ccc(N(CC)CC)cc3OC)N2N1	ZINC000588226102	557152958	/nfs/dbraw/zinc/15/29/58/557152958.db2.gz	IJWNBUGOJDFYGC-NRFANRHFSA-N	0	0	437.569	2.438	40	10		IECBRN
CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1OCC	ZINC000096193603	557182558	/nfs/dbraw/zinc/18/25/58/557182558.db2.gz	TWENMSOGKZTXBA-UHFFFAOYSA-N	0	0	446.266	2.003	40	10		IECBRN
CCc1ccc(N(CC(=O)NCc2ccc(N3CCOCC3)cc2)S(C)(=O)=O)cc1	ZINC000010113373	557205755	/nfs/dbraw/zinc/20/57/55/557205755.db2.gz	QNGGYZXVLFCMQL-UHFFFAOYSA-N	0	0	431.558	2.168	40	10		IECBRN
CS(=O)(=O)N(CC(=O)NCc1ccc(N2CCCC2)cc1)c1ccc2c(c1)OCO2	ZINC000010113607	557205785	/nfs/dbraw/zinc/20/57/85/557205785.db2.gz	FYXDIGWKAWPOMR-UHFFFAOYSA-N	0	0	431.514	2.098	40	10		IECBRN
Cc1cccc(N([C@@H](C)C(=O)NCc2ccc(N3CCOCC3)cc2)S(C)(=O)=O)c1	ZINC000220142633	557282396	/nfs/dbraw/zinc/28/23/96/557282396.db2.gz	IBYMIHGGWXTKDA-SFHVURJKSA-N	0	0	431.558	2.303	40	10		IECBRN
Cc1nn(C(=O)c2ccncc2)c(C)c1/N=N\c1ccc(S(=O)(=O)NC(=N)N)cc1	ZINC000104201077	557321902	/nfs/dbraw/zinc/32/19/02/557321902.db2.gz	FADAWBBSILHYNR-FCQUAONHSA-N	0	0	426.462	2.171	40	10		IECBRN
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccccc1	ZINC000013576258	557348682	/nfs/dbraw/zinc/34/86/82/557348682.db2.gz	WLEVDLFACFPJIK-LUDQZLGDSA-N	0	0	433.533	2.474	40	10		IECBRN
O=C(C1CC1)N1CCc2cc(S(=O)(=O)NCc3ccc(N4CCOCC4)cc3)ccc21	ZINC000222721380	557378973	/nfs/dbraw/zinc/37/89/73/557378973.db2.gz	MWPSCJJJSODFEZ-UHFFFAOYSA-N	0	0	441.553	2.301	40	10		IECBRN
COc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)C(=O)/C2=C(/C)NN2CCOCC2)cc1	ZINC000017101303	557490053	/nfs/dbraw/zinc/49/00/53/557490053.db2.gz	VSXOWXWVHVVVOP-HKWRFOASSA-N	0	0	437.456	2.465	40	10		IECBRN
COCCn1nnnc1[C@@H](c1ccccc1F)N1CCN(c2ccc(OC)cc2)CC1	ZINC000019594106	557506306	/nfs/dbraw/zinc/50/63/06/557506306.db2.gz	AMWULVVGZNXILB-OAQYLSRUSA-N	0	0	426.496	2.379	40	10		IECBRN
CSc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(N3CCOCC3)cc2)cc1	ZINC000224808152	557653779	/nfs/dbraw/zinc/65/37/79/557653779.db2.gz	HBCTXAMJHAMLRA-UHFFFAOYSA-N	0	0	449.598	2.182	40	10		IECBRN
CN(C(=O)c1c[nH]nc1[C@@H]1CCCN(C(=O)CCN2CCOCC2)C1)c1ccccc1	ZINC000257248628	568687866	/nfs/dbraw/zinc/68/78/66/568687866.db2.gz	JEMYDJYVAVGPED-GOSISDBHSA-N	0	0	425.533	2.115	40	10		IECBRN
C[C@]12CC[C@@H]3c4c(-n5cnc6nc(N)[nH]c(=O)c65)cc(O)c(O)c4CC[C@H]3[C@@H]1CC[C@@H]2O	ZINC000077293730	568785110	/nfs/dbraw/zinc/78/51/10/568785110.db2.gz	FRKBGPSXUBCIFE-URRUNNDYSA-N	0	0	437.500	2.319	40	10	in-vitro	IECBRN
COc1ccc(N2CCN(S(=O)(=O)c3ccc(OC)c(C(=O)NC(C)C)c3)CC2)cc1	ZINC000026112252	569242155	/nfs/dbraw/zinc/24/21/55/569242155.db2.gz	VOWTXKRTYNAFGI-UHFFFAOYSA-N	0	0	447.557	2.353	40	10		IECBRN
O=C(COc1ccc(Cl)cc1C=C1C(=O)NC(=S)NC1=O)Nc1ccc(F)cc1	ZINC000107980932	569251951	/nfs/dbraw/zinc/25/19/51/569251951.db2.gz	UDZFUNDTUQJKCU-UHFFFAOYSA-N	0	0	433.848	2.411	40	10		IECBRN
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccncc3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	ZINC000200259809	569261071	/nfs/dbraw/zinc/26/10/71/569261071.db2.gz	VAIQKVMGGMOFJZ-LUDQZLGDSA-N	0	0	448.548	2.259	40	10		IECBRN
CC(=O)[C@@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(N(C)C)cc3)c(=O)n12	ZINC000020161636	569353969	/nfs/dbraw/zinc/35/39/69/569353969.db2.gz	GOVXDZKTTZWQHH-VCNDJGTRSA-N	0	0	433.533	2.341	40	10		IECBRN
Nc1nnc(CNC(=O)CN2C(=O)/C(=C\c3ccccc3Cl)SC2=S)s1	ZINC000028296996	569409777	/nfs/dbraw/zinc/40/97/77/569409777.db2.gz	DAPDGCXGFUUXJO-BJMVGYQFSA-N	0	0	425.948	2.291	40	10		IECBRN
Cc1cccc(C)c1N(CC(=O)NCc1ccc(N2CCOCC2)cc1)S(C)(=O)=O	ZINC000010113355	132334851	/nfs/dbraw/zinc/33/48/51/132334851.db2.gz	VVRCXIJIVVEGFB-UHFFFAOYSA-N	0	0	431.558	2.222	40	10		IECBRN
COCCn1nnnc1[C@H](c1ccc(N(C)C)cc1)N1CCN(c2ccc(F)cc2)CC1	ZINC000013504252	132347894	/nfs/dbraw/zinc/34/78/94/132347894.db2.gz	FOPGDBJUFCHBAO-QFIPXVFZSA-N	0	0	439.539	2.436	40	10		IECBRN
CCOC(=O)[C@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@@H]1c1ccc(O)c(O)c1	ZINC000020802394	521278227	/nfs/dbraw/zinc/27/82/27/521278227.db2.gz	YMGSUZWZXSUJGB-RTBURBONSA-N	0	0	425.441	2.209	40	10		IECBRN
COc1ccc(N2CCN(C(=O)COC(=O)C34C[C@H]5C[C@H](CC(O)(C5)C3)C4)CC2)cc1	ZINC000018255860	524410743	/nfs/dbraw/zinc/41/07/43/524410743.db2.gz	UDOGQZYAKZNMIT-ISVJADKWSA-N	0	0	428.529	2.218	40	10		IECBRN
O=C(CCN1C(=O)/C(=C\c2ccccc2F)SC1=S)NCCCN1CCOCC1	ZINC000033413883	526476542	/nfs/dbraw/zinc/47/65/42/526476542.db2.gz	JXTUGRUBLYQQIT-SAPNQHFASA-N	0	0	437.562	2.256	40	10		IECBRN
CCOC(=O)N1CCN(C(=O)CN2C(=O)/C(=C\c3cccc(OC)c3)SC2=S)CC1	ZINC000009444568	556292180	/nfs/dbraw/zinc/29/21/80/556292180.db2.gz	NAPSBEYPGDBVNN-FOWTUZBSSA-N	0	0	449.554	2.197	40	10		IECBRN
CN(C)c1ccc([C@@H](c2nnnn2CCc2ccccc2)N2CCC(C(N)=O)CC2)cc1	ZINC000001352533	556780712	/nfs/dbraw/zinc/78/07/12/556780712.db2.gz	NWTIHUDVYWOKCF-QFIPXVFZSA-N	0	0	433.560	2.269	40	10		IECBRN
Cc1ccc(S(=O)(=O)Oc2ccc(C=C3C(=O)NC(=S)NC3=O)cc2Cl)cc1	ZINC000408886074	556877780	/nfs/dbraw/zinc/87/77/80/556877780.db2.gz	HUHZIDQSANNVKW-UHFFFAOYSA-N	0	0	436.898	2.330	40	10		IECBRN
COc1cc(C=C2C(=O)NC(=S)N(C)C2=O)c([N+](=O)[O-])cc1OCc1ccccc1	ZINC000408913737	556889449	/nfs/dbraw/zinc/88/94/49/556889449.db2.gz	NJROBAMSQHDSSB-RIYZIHGNSA-N	0	0	427.438	2.439	40	10		IECBRN
COc1ccc(NC(=O)CN2C(=O)N/C(=C\c3ccc(N4CCOCC4)cc3)C2=O)cc1	ZINC000409102319	556956395	/nfs/dbraw/zinc/95/63/95/556956395.db2.gz	RVLLEWLUGHBGNY-ZHZULCJRSA-N	0	0	436.468	2.063	40	10		IECBRN
Cc1cccc(N(CC(=O)NCc2ccc(N3CCOCC3)cc2)S(C)(=O)=O)c1C	ZINC000010113359	557205864	/nfs/dbraw/zinc/20/58/64/557205864.db2.gz	LUJDDJWKHDIONT-UHFFFAOYSA-N	0	0	431.558	2.222	40	10		IECBRN
CCN(C(=O)[C@@H](C)N1C(=O)/C(=C\c2cccs2)SC1=S)[C@H]1CCS(=O)(=O)C1	ZINC000033589221	557414779	/nfs/dbraw/zinc/41/47/79/557414779.db2.gz	BOSHFUUYXQYLIF-YTWPQICVSA-N	0	0	444.625	2.373	40	10		IECBRN
COCCn1nnnc1[C@@H](c1ccc(N(C)C)cc1)N1CCN(Cc2ccccc2)CC1	ZINC000019584873	557501160	/nfs/dbraw/zinc/50/11/60/557501160.db2.gz	KCWDMWWTJKXNGW-HSZRJFAPSA-N	0	0	435.576	2.293	40	10		IECBRN
COc1ccc(N2CCN(C(=O)CN(Cc3ccc(C)cc3)S(C)(=O)=O)CC2)cc1	ZINC000224303003	557587790	/nfs/dbraw/zinc/58/77/90/557587790.db2.gz	CUIHIWRSPLYEMZ-UHFFFAOYSA-N	0	0	431.558	2.114	40	10		IECBRN
COc1ccc(N2CCN(C(=O)CCc3ccc(S(=O)(=O)N(C)C)cc3)CC2)cc1	ZINC000028208404	557647549	/nfs/dbraw/zinc/64/75/49/557647549.db2.gz	JUDRSGLFSNNHRV-UHFFFAOYSA-N	0	0	431.558	2.227	40	10		IECBRN
COc1ccc(N(C)CCCNS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1	ZINC000225091780	557686693	/nfs/dbraw/zinc/68/66/93/557686693.db2.gz	DRBVNQRLWLSDRR-UHFFFAOYSA-N	0	0	431.514	2.153	40	10		IECBRN
COc1ccc(N2CCN(CC(=O)NCc3ccc4[nH]c(C)c(C)c4c3)[C@H](C(N)=O)C2)cc1	ZINC000257249107	568688131	/nfs/dbraw/zinc/68/81/31/568688131.db2.gz	JGVRNLSLHREVMV-QHCPKHFHSA-N	0	0	449.555	2.086	40	10		IECBRN
Cc1nn(C)c(C)c1/C=C1\SC(N2CCN(S(=O)(=O)c3ccccc3)CC2)=NC1=O	ZINC000095101250	568790777	/nfs/dbraw/zinc/79/07/77/568790777.db2.gz	IRSOFKBPGHIGJS-AQTBWJFISA-N	0	0	445.570	2.014	40	10		IECBRN
COc1cccc([C@@H]2[NH2+][C@@](Cc3ccccc3)(C(=O)[O-])[C@@H]3C(=O)N(C(C)C)C(=O)[C@@H]23)c1O	ZINC000100138183	568841584	/nfs/dbraw/zinc/84/15/84/568841584.db2.gz	RLGWTPZWXAJVMW-XMODTWTHSA-N	0	0	438.480	2.121	40	10		IECBRN
C[C@]1(C(=O)[O-])[NH2+][C@@H](c2cc(Br)ccc2O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21	ZINC000019848380	569330322	/nfs/dbraw/zinc/33/03/22/569330322.db2.gz	OUEZGDPEORRHDL-QOIOWGMHSA-N	0	0	445.269	2.448	40	10		IECBRN
COc1ccc(N2CCN(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)cc1	ZINC000001368885	132244170	/nfs/dbraw/zinc/24/41/70/132244170.db2.gz	UPCJXPOTQZSYTF-UHFFFAOYSA-N	0	0	429.542	2.442	40	10		IECBRN
COCCn1nnnc1[C@@H](c1ccc(N(C)C)cc1)N1CCN(c2ccc(F)cc2)CC1	ZINC000013504253	132347918	/nfs/dbraw/zinc/34/79/18/132347918.db2.gz	FOPGDBJUFCHBAO-JOCHJYFZSA-N	0	0	439.539	2.436	40	10		IECBRN
CCOc1cccc(N(CC(=O)N2CCN(c3ccc(OC)cc3)CC2)S(C)(=O)=O)c1	ZINC000022388484	521382617	/nfs/dbraw/zinc/38/26/17/521382617.db2.gz	HZZKIONWZOANHB-UHFFFAOYSA-N	0	0	447.557	2.209	40	10		IECBRN
O=C(NCc1ccc(N2CCOCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1	ZINC000065420152	526683573	/nfs/dbraw/zinc/68/35/73/526683573.db2.gz	FDHDRFHYSCVOOM-FQEVSTJZSA-N	0	0	443.569	2.240	40	10		IECBRN
COc1ccc(N2CCN(c3ncc4c(ccn(CCc5c[nH]cn5)c4=O)n3)CC2)cc1	ZINC000013638579	536701721	/nfs/dbraw/zinc/70/17/21/536701721.db2.gz	VNWJGYRGQCXWRY-UHFFFAOYSA-N	0	0	431.500	2.093	40	10		IECBRN
COC(=O)CN1C(=O)N/C(=C/c2cc(C)n(-c3cc([N+](=O)[O-])ccc3OC)c2C)C1=O	ZINC000408549627	555830428	/nfs/dbraw/zinc/83/04/28/555830428.db2.gz	VXLVSUJHQHGXFH-OVCLIPMQSA-N	0	0	428.401	2.077	40	10		IECBRN
O=C(CN1C(=O)C(=Cc2ccccc2)SC1=S)OCCN1C(=O)CSC1=S	ZINC000008765648	556212326	/nfs/dbraw/zinc/21/23/26/556212326.db2.gz	ICAARLISVBEDNQ-XYOKQWHBSA-N	0	0	438.577	2.291	40	10		IECBRN
O=C(CN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)NCCCN1CCOCC1	ZINC000008820371	556220406	/nfs/dbraw/zinc/22/04/06/556220406.db2.gz	UIWGERGGZNOFIG-PZLZUMHWSA-N	0	0	431.583	2.283	40	10		IECBRN
CC(=O)NC1=NC(=O)/C(=C/c2ccccc2OS(=O)(=O)c2cccc([N+](=O)[O-])c2)S1	ZINC000408754128	556236818	/nfs/dbraw/zinc/23/68/18/556236818.db2.gz	DOPAYTQQKNLZKT-SXGWCWSVSA-N	0	0	447.450	2.469	40	10		IECBRN
COc1ccc(N(CC(=O)NCc2ccc(N3CCCC3)cc2)S(C)(=O)=O)c(OC)c1	ZINC000013648358	556544738	/nfs/dbraw/zinc/54/47/38/556544738.db2.gz	FZCCJBNGFBCSLA-UHFFFAOYSA-N	0	0	447.557	2.386	40	10		IECBRN
COc1ccc(OC)c(N(CC(=O)NCc2ccc(N3CCCC3)cc2)S(C)(=O)=O)c1	ZINC000013669981	556551001	/nfs/dbraw/zinc/55/10/01/556551001.db2.gz	YDHJOKIYUZUCNK-UHFFFAOYSA-N	0	0	447.557	2.386	40	10		IECBRN
COc1ccc(C(=O)Cn2nc3c(cc2=O)CN(c2ccc4c(c2)OCCO4)CC3)cc1	ZINC000019553036	556797077	/nfs/dbraw/zinc/79/70/77/556797077.db2.gz	VHIMVXVSUWZISD-UHFFFAOYSA-N	0	0	433.464	2.469	40	10		IECBRN
CN1C(=O)/C(=C\c2cn(CC(=O)NCc3cccs3)c3ccccc23)C(=O)NC1=S	ZINC000409142877	556975172	/nfs/dbraw/zinc/97/51/72/556975172.db2.gz	DGOGGSNPYWFXPV-SXGWCWSVSA-N	0	0	438.534	2.276	40	10		IECBRN
O=C(CN1C(=O)S/C(=C/c2ccc(O)c(O)c2)C1=O)N1CCN(c2ccccc2)CC1	ZINC000409197597	556994976	/nfs/dbraw/zinc/99/49/76/556994976.db2.gz	JWMSLYDWJPLFEU-CPNJWEJPSA-N	0	0	439.493	2.483	40	10		IECBRN
CCOc1cc(/C=C2\SC(=S)N(CC(=O)OC)C2=O)ccc1OCC(=O)OC	ZINC000409214304	557008881	/nfs/dbraw/zinc/00/88/81/557008881.db2.gz	XHUGXVQZESYTLC-ZSOIEALJSA-N	0	0	425.484	2.011	40	10		IECBRN
COc1ccc(/C=C2/SC(=S)N(CCC(=O)OCCN3CCOCC3)C2=O)cc1	ZINC000020356352	557010511	/nfs/dbraw/zinc/01/05/11/557010511.db2.gz	KZQIOXGKRZMMED-SAPNQHFASA-N	0	0	436.555	2.162	40	10		IECBRN
COc1ccc(N2CCN(CC3(O)CCN(c4cccc(C)c4)CC3)[C@H](C(N)=O)C2)cc1	ZINC000257328018	557122410	/nfs/dbraw/zinc/12/24/10/557122410.db2.gz	XDTZFBVOLJCIKJ-QHCPKHFHSA-N	0	0	438.572	2.011	40	10		IECBRN
CCOC(=O)[C@@H](C(C)=O)c1cc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)ccc1O	ZINC000011615785	557211845	/nfs/dbraw/zinc/21/18/45/557211845.db2.gz	LGPQJVQFKBXFEV-IBGZPJMESA-N	0	0	434.470	2.387	40	10		IECBRN
CN(CCCC(=O)NCc1ccc(N2CCOCC2)cc1)S(=O)(=O)c1ccccc1	ZINC000219722444	557265637	/nfs/dbraw/zinc/26/56/37/557265637.db2.gz	WCMVGBOKLZICEC-UHFFFAOYSA-N	0	0	431.558	2.240	40	10		IECBRN
COc1ccc(N2CCN(C(=O)CN(c3ccc(F)cc3F)S(C)(=O)=O)CC2)cc1	ZINC000220084066	557280541	/nfs/dbraw/zinc/28/05/41/557280541.db2.gz	RJBFMNPKRQJJAP-UHFFFAOYSA-N	0	0	439.484	2.088	40	10		IECBRN
O=C([O-])[C@H]1[NH2+][C@@H](c2ccccc2O)[C@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]12	ZINC000102779928	557308397	/nfs/dbraw/zinc/30/83/97/557308397.db2.gz	UXPNNSRPGORKSY-FZKCQIBNSA-N	0	0	431.242	2.058	40	10		IECBRN
COCCn1nnnc1[C@H](c1ccccc1F)N1CCN(c2ccc(OC)cc2)CC1	ZINC000019594104	557506394	/nfs/dbraw/zinc/50/63/94/557506394.db2.gz	AMWULVVGZNXILB-NRFANRHFSA-N	0	0	426.496	2.379	40	10		IECBRN
COc1ccc(S(=O)(=O)N(C)Cc2ccc(N(C)C)cc2)cc1C(=O)N1CCOCC1	ZINC000223875536	557524175	/nfs/dbraw/zinc/52/41/75/557524175.db2.gz	WQYHUMAKFIQPQI-UHFFFAOYSA-N	0	0	447.557	2.054	40	10		IECBRN
CSc1ccc(S(=O)(=O)NCc2ccc(N(C)C)cc2)cc1C(=O)N1CCOCC1	ZINC000223893209	557526171	/nfs/dbraw/zinc/52/61/71/557526171.db2.gz	LFMODZASDYZGSL-UHFFFAOYSA-N	0	0	449.598	2.425	40	10		IECBRN
O=C(NCc1ccc(N2CCOCC2)cc1)C1CCN(S(=O)(=O)c2ccccc2)CC1	ZINC000225469209	557726314	/nfs/dbraw/zinc/72/63/14/557726314.db2.gz	JKVPCYOFQKNDPV-UHFFFAOYSA-N	0	0	443.569	2.240	40	10		IECBRN
COc1cc(N2CCOCC2)nc(NC(=S)NCc2ccc(N3CCCC3)cc2)n1	ZINC000225951258	557796340	/nfs/dbraw/zinc/79/63/40/557796340.db2.gz	KTXSXDNCHUZRNQ-UHFFFAOYSA-N	0	0	428.562	2.409	40	10		IECBRN
CNc1nc([C@@H]2CCN(C(=O)CCN(C)c3ccc(OC)cc3)C2)nc2c1CN(C)CC2	ZINC000257261945	568694120	/nfs/dbraw/zinc/69/41/20/568694120.db2.gz	LJJXLNFKZNBRNC-QGZVFWFLSA-N	0	0	438.576	2.357	40	10		IECBRN
CC1=NC(=O)N[C@H](c2ccc(N3CCOCC3)cc2)C1NC(=O)c1ccc([N+](=O)[O-])cc1	ZINC000026780247	568895650	/nfs/dbraw/zinc/89/56/50/568895650.db2.gz	UIDOYBRMMIBRAD-HXUWFJFHSA-N	0	0	437.456	2.447	40	10		IECBRN
COCCn1nnnc1[C@@H](c1ccccc1OC)N1CCN(c2ccc(OC)cc2)CC1	ZINC000013504277	132347876	/nfs/dbraw/zinc/34/78/76/132347876.db2.gz	FCVVGZNQZRHUCK-JOCHJYFZSA-N	0	0	438.532	2.248	40	10		IECBRN
COc1ccc(N2CCN(C(=O)c3cc(N(C)S(C)(=O)=O)ccc3OC)CC2)cc1	ZINC000013582954	132350869	/nfs/dbraw/zinc/35/08/69/132350869.db2.gz	ZNPQXNSJRSLAEB-UHFFFAOYSA-N	0	0	433.530	2.062	40	10		IECBRN
Cc1ccc(N([C@@H](C)C(=O)NCc2ccc(N3CCOCC3)cc2)S(C)(=O)=O)cc1	ZINC000013647854	132352399	/nfs/dbraw/zinc/35/23/99/132352399.db2.gz	NTXPRZPDWVIHFV-SFHVURJKSA-N	0	0	431.558	2.303	40	10		IECBRN
CCOc1cc(/C=C2/C(=N)N3N=C(S(=O)(=O)CC(C)C)SC3=NC2=O)ccc1O	ZINC000041085244	520619875	/nfs/dbraw/zinc/61/98/75/520619875.db2.gz	PUTJENZUWDKIJI-AQINLTQESA-N	0	0	436.515	2.438	40	10		IECBRN
COc1ccc(/C=C2/C(=N)N3N=C(S(=O)(=O)CC(C)C)SC3=NC2=O)cc1OC	ZINC000041085292	523407503	/nfs/dbraw/zinc/40/75/03/523407503.db2.gz	NRUPXGOOYXULCR-AQINLTQESA-N	0	0	436.515	2.351	40	10		IECBRN
O=C(CCCN1C(=O)/C(=C\c2cccs2)SC1=S)N[C@@H]1C=CS(=O)(=O)C1	ZINC000033527152	526431689	/nfs/dbraw/zinc/43/16/89/526431689.db2.gz	BFFUHYPCNYJIBS-VSXLWIIGSA-N	0	0	428.582	2.156	40	10		IECBRN
COc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(I)c1OC	ZINC000032111768	556530660	/nfs/dbraw/zinc/53/06/60/556530660.db2.gz	HUUORBZOCSHWLL-IZZDOVSWSA-N	0	0	432.239	2.415	40	10		IECBRN
C[C@@H](C(=O)NCc1ccc(N2CCOCC2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O	ZINC000013670897	556551763	/nfs/dbraw/zinc/55/17/63/556551763.db2.gz	GOUYTASUKFDDBW-INIZCTEOSA-N	0	0	435.521	2.133	40	10		IECBRN
CS(=O)(=O)Oc1ccc(/C=C2/C(=N)N3N=C(c4cccnc4)SC3=NC2=O)cc1	ZINC000033911965	556723516	/nfs/dbraw/zinc/72/35/16/556723516.db2.gz	SEKHTFNFTZJYEN-PYDVBCTCSA-N	0	0	427.467	2.087	40	10		IECBRN
COCCCN1C(=O)/C(=C\c2ccc(OCC(=O)NC(C)C)cc2)C(C(=O)OC)=C1C	ZINC000408773289	556847996	/nfs/dbraw/zinc/84/79/96/556847996.db2.gz	JVFNWZZEBYFLAN-UYRXBGFRSA-N	0	0	430.501	2.299	40	10		IECBRN
COC(=O)C1=C(C)N(C)C(=O)/C1=C\c1ccc(CNC(=O)C(=O)Nc2ccc(C)cc2)o1	ZINC000409014545	556920581	/nfs/dbraw/zinc/92/05/81/556920581.db2.gz	QBKKTSQCBOQWDM-WOJGMQOQSA-N	0	0	437.452	2.145	40	10		IECBRN
CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCC(=O)Nc1ccccc1	ZINC000409046721	556931250	/nfs/dbraw/zinc/93/12/50/556931250.db2.gz	LLNZJHWNTFASBJ-UHFFFAOYSA-N	0	0	425.466	2.017	40	10		IECBRN
COCCN1C(=O)/C(=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)SC1=S	ZINC000409139557	556971433	/nfs/dbraw/zinc/97/14/33/556971433.db2.gz	BBQSIFNHTXQIDP-PDGQHHTCSA-N	0	0	445.566	2.348	40	10		IECBRN
CN1C(=O)C(=Cc2cn(CC(=O)NCc3ccccc3)c3ccccc23)C(=O)N(C)C1=O	ZINC000006287803	557150360	/nfs/dbraw/zinc/15/03/60/557150360.db2.gz	LZKBMHGNXJSZHD-UHFFFAOYSA-N	0	0	430.464	2.392	40	10		IECBRN
CSC1=NC(=O)C2=c3cc(Br)ccc3=N[C@@H](c3ccc(N(C)C)cc3)N2N1	ZINC000588225007	557151868	/nfs/dbraw/zinc/15/18/68/557151868.db2.gz	HFPQZGUHENBYRJ-QGZVFWFLSA-N	0	0	444.358	2.021	40	10		IECBRN
COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1OC(C)C	ZINC000096193605	557182548	/nfs/dbraw/zinc/18/25/48/557182548.db2.gz	ZCEGAUDQFCSSLF-UHFFFAOYSA-N	0	0	446.266	2.001	40	10		IECBRN
COc1ccc(N2CCN(C(=O)[C@H](C)N(c3ccc(F)cc3)S(C)(=O)=O)CC2)cc1	ZINC000218448968	557200273	/nfs/dbraw/zinc/20/02/73/557200273.db2.gz	IPCRIZTWKUWULH-INIZCTEOSA-N	0	0	435.521	2.338	40	10		IECBRN
CS(=O)(=O)N(CC(=O)NCc1ccc(N2CCOCC2)cc1)c1cccc(Cl)c1	ZINC000010113345	557205832	/nfs/dbraw/zinc/20/58/32/557205832.db2.gz	DIUYLAJPPOEENL-UHFFFAOYSA-N	0	0	437.949	2.259	40	10		IECBRN
COc1ccc(N2CCN(C(=O)CCCN(C)S(=O)(=O)c3ccccc3)CC2)cc1	ZINC000219713606	557265402	/nfs/dbraw/zinc/26/54/02/557265402.db2.gz	PIGMLBGTETXUQQ-UHFFFAOYSA-N	0	0	431.558	2.445	40	10		IECBRN
Cc1cccc(N([C@H](C)C(=O)NCc2ccc(N3CCOCC3)cc2)S(C)(=O)=O)c1	ZINC000220142700	557282366	/nfs/dbraw/zinc/28/23/66/557282366.db2.gz	IBYMIHGGWXTKDA-GOSISDBHSA-N	0	0	431.558	2.303	40	10		IECBRN
C[C@H](C(=O)NCc1ccc(N2CCOCC2)cc1)N(c1cccc(F)c1)S(C)(=O)=O	ZINC000113966480	557384144	/nfs/dbraw/zinc/38/41/44/557384144.db2.gz	KSLZLNYZFNWTGQ-MRXNPFEDSA-N	0	0	435.521	2.133	40	10		IECBRN
O=C(CCCN1C(=O)/C(=C\c2cccs2)SC1=S)N[C@H]1C=CS(=O)(=O)C1	ZINC000033527151	557404027	/nfs/dbraw/zinc/40/40/27/557404027.db2.gz	BFFUHYPCNYJIBS-GJSJWPQCSA-N	0	0	428.582	2.156	40	10		IECBRN
CCN(CC)c1ccc(CNC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)cc1	ZINC000223195031	557444658	/nfs/dbraw/zinc/44/46/58/557444658.db2.gz	KABDOILUVKAVRZ-UHFFFAOYSA-N	0	0	444.601	2.399	40	10		IECBRN
COc1ccc(S(=O)(=O)NCc2ccc(N3CCCC3)cc2)cc1N1C(=O)CCC1=O	ZINC000225081761	557685957	/nfs/dbraw/zinc/68/59/57/557685957.db2.gz	NJSHMXXTAVFMPD-UHFFFAOYSA-N	0	0	443.525	2.427	40	10		IECBRN
CN1C(=O)C(=Cc2cc(Cl)cc(I)c2O)C(=O)N(C)C1=S	ZINC000059139267	557816769	/nfs/dbraw/zinc/81/67/69/557816769.db2.gz	BEEGDQUHTZWFFQ-UHFFFAOYSA-N	0	0	436.658	2.249	40	10		IECBRN
CCn1cc(/C=C2\SC(N3CCN(S(=O)(=O)c4ccccc4)CC3)=NC2=O)c(C)n1	ZINC000095101248	568790843	/nfs/dbraw/zinc/79/08/43/568790843.db2.gz	VXHPZBJFVZQPGS-AQTBWJFISA-N	0	0	445.570	2.188	40	10		IECBRN
COc1ccc(/C=C2\SC(=S)N(CCCC(=O)N[C@@H]3CSC[C@@H]3O)C2=O)cc1	ZINC000054361075	568940705	/nfs/dbraw/zinc/94/07/05/568940705.db2.gz	JDVWDXIKGAWIGI-AVZLZDEOSA-N	0	0	438.596	2.269	40	10		IECBRN
O=C(NCc1ccc(N2CCCC2)cc1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1	ZINC000020488813	526681480	/nfs/dbraw/zinc/68/14/80/526681480.db2.gz	JQBAPVLXKUVGKH-UHFFFAOYSA-N	0	0	443.569	2.379	40	10		IECBRN
Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H]3CCCN3C3(C(=O)c4ccccc4C3=O)[C@@H]2C1=O	ZINC000009311937	555569598	/nfs/dbraw/zinc/56/95/98/555569598.db2.gz	QXLDGZAVTPKABL-QYZOEREBSA-N	0	0	445.431	2.305	40	10		IECBRN
CCOC(=O)c1ccc(-n2c(C)cc(/C=C3/NC(=O)N(CC(=O)OC)C3=O)c2C)cc1	ZINC000408549798	555830796	/nfs/dbraw/zinc/83/07/96/555830796.db2.gz	ZEXRPDOQPYIKBP-WOJGMQOQSA-N	0	0	425.441	2.337	40	10		IECBRN
COc1cc(/C=C2\SC(=S)N(NC(=O)c3ccccc3)C2=O)ccc1OCC(N)=O	ZINC000009188721	556251659	/nfs/dbraw/zinc/25/16/59/556251659.db2.gz	SPOQSAVLBHMJTO-YBEGLDIGSA-N	0	0	443.506	2.106	40	10		IECBRN
COc1ccc(N2CCN(C(=O)Cn3nc(C)n4c(cc5ccsc54)c3=O)CC2)cc1	ZINC000012088504	556401498	/nfs/dbraw/zinc/40/14/98/556401498.db2.gz	OYXYOQZVNZLOIL-UHFFFAOYSA-N	0	0	437.525	2.377	40	10		IECBRN
COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccccc1	ZINC000000631723	556688537	/nfs/dbraw/zinc/68/85/37/556688537.db2.gz	WLEVDLFACFPJIK-PHJXOXRPSA-N	0	0	433.533	2.474	40	10		IECBRN
CCN1C(=O)/C(=C\c2ccc(CNC(=O)C(=O)Nc3ccccc3)o2)C(C(=O)OC)=C1C	ZINC000408879746	556876093	/nfs/dbraw/zinc/87/60/93/556876093.db2.gz	CXEFUVNJHCARSH-LDADJPATSA-N	0	0	437.452	2.227	40	10		IECBRN
CCN1C(=O)/C(=C\c2ccc(CNS(=O)(=O)c3ccccc3)o2)C(C(=O)OC)=C1C	ZINC000408884697	556877715	/nfs/dbraw/zinc/87/77/15/556877715.db2.gz	YYKGCNQQZVKJES-LDADJPATSA-N	0	0	430.482	2.451	40	10		IECBRN
CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCC(=O)Nc1ccccc1C	ZINC000409007546	556916487	/nfs/dbraw/zinc/91/64/87/556916487.db2.gz	OYUJWBPZKIIIIG-UHFFFAOYSA-N	0	0	439.493	2.326	40	10		IECBRN
COc1ccc(N2CCN(C(=O)c3ccc4c(c3)C[C@H](C)N4S(C)(=O)=O)CC2)cc1	ZINC000010324499	557217598	/nfs/dbraw/zinc/21/75/98/557217598.db2.gz	NBIZBWDWNKWMNB-INIZCTEOSA-N	0	0	429.542	2.368	40	10		IECBRN
CC[C@@H](C(=O)NCc1ccc(N2CCOCC2)cc1)N(c1ccccc1)S(C)(=O)=O	ZINC000113945442	557380480	/nfs/dbraw/zinc/38/04/80/557380480.db2.gz	WDOSFKAZESGXGN-NRFANRHFSA-N	0	0	431.558	2.384	40	10		IECBRN
C[C@@H](C(=O)NCc1ccc(N2CCOCC2)cc1)N(c1cccc(F)c1)S(C)(=O)=O	ZINC000113966478	557384045	/nfs/dbraw/zinc/38/40/45/557384045.db2.gz	KSLZLNYZFNWTGQ-INIZCTEOSA-N	0	0	435.521	2.133	40	10		IECBRN
O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)NCCCn1ccnc1	ZINC000033544401	557410230	/nfs/dbraw/zinc/41/02/30/557410230.db2.gz	WDZHKCCBDNFKSY-BOPFTXTBSA-N	0	0	444.538	2.410	40	10		IECBRN
COc1ccc(C(=O)NC(=S)N2CCN(c3ccc(OC)cc3[N+](=O)[O-])CC2)cc1	ZINC000017096894	557477808	/nfs/dbraw/zinc/47/78/08/557477808.db2.gz	UXGSHRWCOGVFLS-UHFFFAOYSA-N	0	0	430.486	2.449	40	10		IECBRN
Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@H]2[C@H]3CCCN3C3(C(=O)c4ccccc4C3=O)[C@@H]2C1=O	ZINC000018126913	557496672	/nfs/dbraw/zinc/49/66/72/557496672.db2.gz	IYWKNORQGIPWJY-NEWSRXKRSA-N	0	0	445.431	2.305	40	10		IECBRN
CN(c1cccc(NC(=S)NCc2ccc(N3CCOCC3)cc2)c1)S(C)(=O)=O	ZINC000225420453	557721220	/nfs/dbraw/zinc/72/12/20/557721220.db2.gz	IFCLQGNYXAMWPS-UHFFFAOYSA-N	0	0	434.587	2.406	40	10		IECBRN
COc1ccc([C@H](CC(=O)N2CCN(c3ccc(OC)cc3)CC2)NS(C)(=O)=O)cc1	ZINC000225957108	557797151	/nfs/dbraw/zinc/79/71/51/557797151.db2.gz	YYAGJPYSMPOIIA-NRFANRHFSA-N	0	0	447.557	2.033	40	10		IECBRN
CCOc1cccc([C@H]2[NH2+][C@](C)(C(=O)[O-])[C@@H]3C(=O)N(c4ccccc4OC)C(=O)[C@H]32)c1O	ZINC000009972020	560211331	/nfs/dbraw/zinc/21/13/31/560211331.db2.gz	ZELOXWZXUZMIEU-MIVHDCIWSA-N	0	0	440.452	2.093	40	10	biogenic,in-vitro	IECBRN
COc1ccc(N2CCC(O)(C[N@@H+]3CCOC[C@@](O)(COc4ccccc4)C3)CC2)cc1	ZINC000585285997	568618813	/nfs/dbraw/zinc/61/88/13/568618813.db2.gz	GJYUCJCZSIRVRC-RUZDIDTESA-N	0	0	442.556	2.169	40	10		IECBRN
CN(C(=O)c1c[nH]nc1[C@H]1CCCN(C(=O)CCN2CCOCC2)C1)c1ccccc1	ZINC000257248629	568687832	/nfs/dbraw/zinc/68/78/32/568687832.db2.gz	JEMYDJYVAVGPED-SFHVURJKSA-N	0	0	425.533	2.115	40	10		IECBRN
CCCCN1C(=O)[C@H]2[C@H](c3cc(Br)ccc3O)[NH2+][C@@](C)(C(=O)[O-])[C@@H]2C1=O	ZINC000100166666	568842722	/nfs/dbraw/zinc/84/27/22/568842722.db2.gz	ZFHYRRQDRMRWQZ-KHSSZTOVSA-N	0	0	425.279	2.044	40	10		IECBRN
O=C([O-])[C@@H]1[NH2+][C@@H](c2ccccc2O)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12	ZINC000009452315	569296503	/nfs/dbraw/zinc/29/65/03/569296503.db2.gz	LAGMNMHQNKPYJG-FXUDXRNXSA-N	0	0	431.242	2.058	40	10		IECBRN
C[C@@]1(C(=O)[O-])[NH2+][C@@H](c2cc(Br)ccc2O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21	ZINC000019848379	569330382	/nfs/dbraw/zinc/33/03/82/569330382.db2.gz	OUEZGDPEORRHDL-KSVNGYGVSA-N	0	0	445.269	2.448	40	10		IECBRN
CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1	ZINC000408617322	193983044	/nfs/dbraw/zinc/98/30/44/193983044.db2.gz	COBPASVAELNMIA-QGZVFWFLSA-N	0	0	447.557	2.110	40	10		IECBRN
Cc1ccc(N([C@H](C)C(=O)NCc2ccc(N3CCOCC3)cc2)S(C)(=O)=O)cc1	ZINC000013647852	132352370	/nfs/dbraw/zinc/35/23/70/132352370.db2.gz	NTXPRZPDWVIHFV-GOSISDBHSA-N	0	0	431.558	2.303	40	10		IECBRN
COC(=O)CN1C(=O)N/C(=C/c2cc(C)n(-c3cccc(C(=O)OC)c3C)c2C)C1=O	ZINC000408549490	555830196	/nfs/dbraw/zinc/83/01/96/555830196.db2.gz	UKRYPRNMRFSBCT-LICLKQGHSA-N	0	0	425.441	2.255	40	10		IECBRN
COc1ccc(N2CCN(C(=O)[C@H](C)NS(=O)(=O)c3cc(C)ccc3OC)CC2)cc1	ZINC000408586996	555939753	/nfs/dbraw/zinc/93/97/53/555939753.db2.gz	ATTGTJQMGUDQNH-KRWDZBQOSA-N	0	0	447.557	2.028	40	10		IECBRN
CCNS(=O)(=O)c1cc(C(=O)N2CCN(c3ccc(OC)cc3)CC2)ccc1OCC	ZINC000408700778	556103116	/nfs/dbraw/zinc/10/31/16/556103116.db2.gz	LSNQEROFPYUGQL-UHFFFAOYSA-N	0	0	447.557	2.355	40	10		IECBRN
COc1c(Br)cc(C=C2C(=O)NC(=S)N(C)C2=O)cc1Br	ZINC000408911716	556888526	/nfs/dbraw/zinc/88/85/26/556888526.db2.gz	CLZZOBJHMUAUHN-XVNBXDOJSA-N	0	0	434.109	2.477	40	10		IECBRN
CCN1C(=O)C(=Cc2cc(Br)c(N3CCOCC3)o2)C(=O)N(CC)C1=S	ZINC000408942756	556897593	/nfs/dbraw/zinc/89/75/93/556897593.db2.gz	LCZZUNXHOSMETH-UHFFFAOYSA-N	0	0	442.335	2.258	40	10		IECBRN
COc1cc(N2CCCC2)ccc1/C=C1/SC(=O)N(CC(=O)N2CCOCC2)C1=O	ZINC000409140251	556971892	/nfs/dbraw/zinc/97/18/92/556971892.db2.gz	QJGRGPKEUUGZFA-LDADJPATSA-N	0	0	431.514	2.191	40	10		IECBRN
COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(N3CCOCC3)cc2)C1=O	ZINC000409233082	557024578	/nfs/dbraw/zinc/02/45/78/557024578.db2.gz	JTZBGBWWMCUSSH-XMHGGMMESA-N	0	0	436.468	2.063	40	10		IECBRN
Cc1ccnc(Sc2oc(C=C3C(=O)NC(=S)NC3=O)cc2Br)n1	ZINC000409270210	557042456	/nfs/dbraw/zinc/04/24/56/557042456.db2.gz	GKTOIZLGOGIFMG-UHFFFAOYSA-N	0	0	425.289	2.206	40	10		IECBRN
COC(=O)COc1ccc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1Br	ZINC000409399799	557101689	/nfs/dbraw/zinc/10/16/89/557101689.db2.gz	MOVQRCSYJQXIPE-ZROIWOOFSA-N	0	0	431.242	2.462	40	10		IECBRN
CCc1ccc(N(CC(=O)N2CCN(c3ccc(OC)cc3)CC2)S(C)(=O)=O)cc1	ZINC000218307214	557191704	/nfs/dbraw/zinc/19/17/04/557191704.db2.gz	QPCNWYBGOIDWTF-UHFFFAOYSA-N	0	0	431.558	2.372	40	10		IECBRN
COc1ccc(N2CCN(C(=O)[C@H](C)N(c3cccc(OC)c3)S(C)(=O)=O)CC2)cc1	ZINC000220165355	557283446	/nfs/dbraw/zinc/28/34/46/557283446.db2.gz	IXOUJIDVSQBBHL-KRWDZBQOSA-N	0	0	447.557	2.207	40	10		IECBRN
COc1ccc(N2CCN(C(=O)[C@@H](C)N(c3ccccc3F)S(C)(=O)=O)CC2)cc1	ZINC000220301532	557290609	/nfs/dbraw/zinc/29/06/09/557290609.db2.gz	BQWHHKKLBNHKQX-MRXNPFEDSA-N	0	0	435.521	2.338	40	10		IECBRN
COc1ccc(N2CCN(C(=O)[C@H](C)N(c3cccc(F)c3)S(C)(=O)=O)CC2)cc1	ZINC000220472055	557296766	/nfs/dbraw/zinc/29/67/66/557296766.db2.gz	AFSBIHNAZKUYCF-INIZCTEOSA-N	0	0	435.521	2.338	40	10		IECBRN
O=C([O-])[C@H]1[NH2+][C@@H](c2ccccc2O)[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12	ZINC000013555708	557351426	/nfs/dbraw/zinc/35/14/26/557351426.db2.gz	LAGMNMHQNKPYJG-VGWMRTNUSA-N	0	0	431.242	2.058	40	10		IECBRN
CN(CC(=O)c1ccc(O)c(O)c1)C(=O)CN1C(=O)SC(=Cc2ccccc2)C1=O	ZINC000033539590	557409383	/nfs/dbraw/zinc/40/93/83/557409383.db2.gz	WUKRBVSZTXXSER-GIJQJNRQSA-N	0	0	426.450	2.475	40	10		IECBRN
COc1ccc(N2CCN(C(=S)NC(=O)COc3ccccc3)CC2)c([N+](=O)[O-])c1	ZINC000017096897	557477819	/nfs/dbraw/zinc/47/78/19/557477819.db2.gz	PTFIMNUROSUDOF-UHFFFAOYSA-N	0	0	430.486	2.206	40	10		IECBRN
COCCn1nnnc1[C@@H](c1ccc(F)cc1)N1CCN(c2ccc(OC)cc2)CC1	ZINC000019593964	557506012	/nfs/dbraw/zinc/50/60/12/557506012.db2.gz	CAFPNUKHOVGMKW-OAQYLSRUSA-N	0	0	426.496	2.379	40	10		IECBRN
CCOC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(C)C(=O)[C@@H]21	ZINC000020150344	557516256	/nfs/dbraw/zinc/51/62/56/557516256.db2.gz	QHIVQEPFEBLHHD-UWHHFBIGSA-N	0	0	435.524	2.173	40	10		IECBRN
CCN(CC)c1ccc(CNC(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1	ZINC000225376396	557715843	/nfs/dbraw/zinc/71/58/43/557715843.db2.gz	DMKVJGYGGDKFTE-UHFFFAOYSA-N	0	0	447.557	2.386	40	10		IECBRN
O=C(NCc1ccc(N2CCOCC2)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1	ZINC000225507343	557731907	/nfs/dbraw/zinc/73/19/07/557731907.db2.gz	FDHDRFHYSCVOOM-HXUWFJFHSA-N	0	0	443.569	2.240	40	10		IECBRN
O=C1NC(=S)NC(=O)C1=Cc1cc([N+](=O)[O-])c(N2CCCCC2)cc1N1CCCCC1	ZINC000059419057	557823430	/nfs/dbraw/zinc/82/34/30/557823430.db2.gz	GDJAIUFDLDOTAC-UHFFFAOYSA-N	0	0	443.529	2.490	40	10		IECBRN
Cc1ccc(S(=O)(=O)Oc2ccc(Cl)cc2C=C2C(=O)NC(=S)NC2=O)cc1	ZINC000059535857	557827411	/nfs/dbraw/zinc/82/74/11/557827411.db2.gz	ZTMVDTBUIQTXBP-UHFFFAOYSA-N	0	0	436.898	2.330	40	10		IECBRN
C[C@@H](Oc1ccc(N)cc1)C(=O)OCCOCCOC(=O)[C@H](C)Oc1ccc(N)cc1	ZINC000253385246	568642260	/nfs/dbraw/zinc/64/22/60/568642260.db2.gz	RWRYQPFXSDMKCI-IYBDPMFKSA-N	0	0	432.473	2.189	40	10		IECBRN
COc1cccc([C@@H]2[NH2+][C@@](Cc3ccccc3)(C(=O)[O-])[C@@H]3C(=O)N(C(C)C)C(=O)[C@H]23)c1O	ZINC000015277598	568754773	/nfs/dbraw/zinc/75/47/73/568754773.db2.gz	RLGWTPZWXAJVMW-GSRZOBFVSA-N	0	0	438.480	2.121	40	10		IECBRN
O=C(CN1C(=O)/C(=C/c2ccco2)SC1=S)N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12	ZINC000054360687	568908947	/nfs/dbraw/zinc/90/89/47/568908947.db2.gz	SLRNLKYCVLLHLA-LXMRNRCJSA-N	0	0	441.534	2.288	40	10		IECBRN
COc1ccccc1/C=C1\SC(=S)N(CC(=O)NCCCN2CCCC2=O)C1=O	ZINC000054360881	568940701	/nfs/dbraw/zinc/94/07/01/568940701.db2.gz	VMKLOWMBIYIGMR-VBKFSLOCSA-N	0	0	433.555	2.025	40	10		IECBRN
CCOC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccc(N(C)C)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21	ZINC000231644346	569186135	/nfs/dbraw/zinc/18/61/35/569186135.db2.gz	QHIVQEPFEBLHHD-QTDDQOEGSA-N	0	0	435.524	2.173	40	10		IECBRN
Cc1c(/C=C2/C(=O)NN(c3ccccc3)C2=O)c2ccccc2n1CC(=O)N1CCOCC1	ZINC000107744987	569260491	/nfs/dbraw/zinc/26/04/91/569260491.db2.gz	NWJXOLYTUNIRBU-QNGOZBTKSA-N	0	0	444.491	2.270	40	10		IECBRN
O=C(/C=c1/[nH]c(=O)/c(=C/c2ccc(N3CCOCC3)cc2)s1)c1ccc(Cl)cc1	ZINC000102971117	132226066	/nfs/dbraw/zinc/22/60/66/132226066.db2.gz	PEMVVJQBQDEJES-NMGXZBPKSA-N	0	0	426.925	2.419	40	10		IECBRN
COc1ccc(N([C@H](C)C(=O)NCc2ccc(N3CCOCC3)cc2)S(C)(=O)=O)cc1	ZINC000010113357	132334868	/nfs/dbraw/zinc/33/48/68/132334868.db2.gz	OQNRNPFXNJBVKW-QGZVFWFLSA-N	0	0	447.557	2.003	40	10		IECBRN
CS(=O)(=O)N(CC(=O)NCc1ccc(N2CCOCC2)cc1)c1ccc(Cl)cc1	ZINC000013613253	132351938	/nfs/dbraw/zinc/35/19/38/132351938.db2.gz	MRTBQEHDMAWBII-UHFFFAOYSA-N	0	0	437.949	2.259	40	10		IECBRN
CCOC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(C)C(=O)[C@H]21	ZINC000245230381	521355350	/nfs/dbraw/zinc/35/53/50/521355350.db2.gz	QHIVQEPFEBLHHD-UPUUWEMXSA-N	0	0	435.524	2.173	40	10		IECBRN
CN(C(=O)CCN1C(=O)/C(=C\c2ccc(F)cc2)SC1=S)[C@@H]1CCS(=O)(=O)C1	ZINC000033544776	523802275	/nfs/dbraw/zinc/80/22/75/523802275.db2.gz	ULQIELKIJKZUTA-MFYHJKBNSA-N	0	0	442.559	2.063	40	10		IECBRN
O=C([O-])[C@@H]1[NH2+][C@@H](c2ccccc2O)[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12	ZINC000020546669	526292862	/nfs/dbraw/zinc/29/28/62/526292862.db2.gz	LAGMNMHQNKPYJG-YHUYYLMFSA-N	0	0	431.242	2.058	40	10		IECBRN
O=C([O-])[C@@H]1[NH2+][C@@H](c2ccccc2O)[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@H]12	ZINC000035876689	526293080	/nfs/dbraw/zinc/29/30/80/526293080.db2.gz	UXPNNSRPGORKSY-FXUDXRNXSA-N	0	0	431.242	2.058	40	10		IECBRN
CCN(c1ccc(OCC(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1)S(C)(=O)=O	ZINC000010010040	535415453	/nfs/dbraw/zinc/41/54/53/535415453.db2.gz	SPYYTDXKZIAYGO-UHFFFAOYSA-N	0	0	447.557	2.209	40	10		IECBRN
CCN(CCO)C(=O)CCCN1C(=O)/C(=C/c2ccc(C(=O)OC)cc2)SC1=S	ZINC000008819597	556219234	/nfs/dbraw/zinc/21/92/34/556219234.db2.gz	JBCNINIEVSYJGG-SSZFMOIBSA-N	0	0	436.555	2.295	40	10		IECBRN
CCOc1cc(OCC)c(/C=C2\NC(=S)N(CC(=O)OC)C2=O)cc1Br	ZINC000409211337	557005949	/nfs/dbraw/zinc/00/59/49/557005949.db2.gz	ITGNLQXOLBKFMR-GHXNOFRVSA-N	0	0	443.319	2.477	40	10		IECBRN
CCOc1cc(/C=C2\NC(=S)N(CC(=O)OC)C2=O)cc(Br)c1OC	ZINC000409212893	557007661	/nfs/dbraw/zinc/00/76/61/557007661.db2.gz	RZMNLAGSQIZAGZ-WDZFZDKYSA-N	0	0	429.292	2.087	40	10		IECBRN
COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCC(=O)Nc1ccc(Cl)cc1	ZINC000409226340	557014262	/nfs/dbraw/zinc/01/42/62/557014262.db2.gz	VESKTGKRTWDFBN-UHFFFAOYSA-N	0	0	445.884	2.280	40	10		IECBRN
COc1ccc(N2CCN(C(=S)NC(=O)c3cccc([N+](=O)[O-])c3)CC2)c([N+](=O)[O-])c1	ZINC000009064482	557180503	/nfs/dbraw/zinc/18/05/03/557180503.db2.gz	OWCHZBHCFICAHH-UHFFFAOYSA-N	0	0	445.457	2.349	40	10		IECBRN
CS(=O)(=O)N(CCCC(=O)NCc1ccc(N2CCOCC2)cc1)c1ccccc1	ZINC000219168555	557229432	/nfs/dbraw/zinc/22/94/32/557229432.db2.gz	ABJKHWDCTGVTEF-UHFFFAOYSA-N	0	0	431.558	2.386	40	10		IECBRN
O=C(/C=c1\[nH]c(=O)/c(=C\c2ccc(N3CCOCC3)cc2)s1)c1ccc(Cl)cc1	ZINC000102971115	557311233	/nfs/dbraw/zinc/31/12/33/557311233.db2.gz	PEMVVJQBQDEJES-KVVJQUGZSA-N	0	0	426.925	2.419	40	10		IECBRN
O=C([O-])[C@H]1[NH2+][C@@H](c2ccccc2O)[C@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@H]12	ZINC000013555985	557351463	/nfs/dbraw/zinc/35/14/63/557351463.db2.gz	UXPNNSRPGORKSY-VGWMRTNUSA-N	0	0	431.242	2.058	40	10		IECBRN
CN(C(=O)CN1C(=O)/C(=C\c2ccccc2Cl)SC1=S)[C@@H]1CCS(=O)(=O)C1	ZINC000033582252	557413946	/nfs/dbraw/zinc/41/39/46/557413946.db2.gz	SJJWVMIAGVCTHM-ZBQKXELDSA-N	0	0	444.987	2.187	40	10		IECBRN
CCN(C(=O)[C@H](C)N1C(=O)/C(=C\c2cccs2)SC1=S)[C@H]1CCS(=O)(=O)C1	ZINC000062825013	557467534	/nfs/dbraw/zinc/46/75/34/557467534.db2.gz	BOSHFUUYXQYLIF-MFJZSDPFSA-N	0	0	444.625	2.373	40	10		IECBRN
CCN(CCNS(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1)c1ccc(OC)cc1	ZINC000225091586	557686729	/nfs/dbraw/zinc/68/67/29/557686729.db2.gz	VYTRXDJKEJRERP-UHFFFAOYSA-N	0	0	431.514	2.153	40	10		IECBRN
COC(=O)Cn1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c2cc(Br)ccc21	ZINC000059087248	557813759	/nfs/dbraw/zinc/81/37/59/557813759.db2.gz	CZPSEJAOVJLRMH-UHFFFAOYSA-N	0	0	434.246	2.011	40	10		IECBRN
O=C(CN1C(=O)N/C(=C/c2ccc(N3CCOCC3)c(F)c2)C1=O)Nc1ccccc1F	ZINC000009264244	132311664	/nfs/dbraw/zinc/31/16/64/132311664.db2.gz	OFSPQWCIDUPZPC-LDADJPATSA-N	0	0	442.422	2.333	40	10		IECBRN
COc1ccc(N2CCN(Cc3nnnn3CCc3ccc(OC)c(OC)c3)CC2)cc1	ZINC000013505592	132348896	/nfs/dbraw/zinc/34/88/96/132348896.db2.gz	IBOLQEAOTUFPAZ-UHFFFAOYSA-N	0	0	438.532	2.264	40	10		IECBRN
CCOC(=O)[C@@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@@H]1c1ccc(O)c(O)c1	ZINC000020802397	521091737	/nfs/dbraw/zinc/09/17/37/521091737.db2.gz	YMGSUZWZXSUJGB-RBUKOAKNSA-N	0	0	425.441	2.209	40	10		IECBRN
CCOC(=O)[C@]1(Cc2ccccc2)N[C@@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(C)C(=O)[C@@H]21	ZINC000012495109	521355145	/nfs/dbraw/zinc/35/51/45/521355145.db2.gz	QHIVQEPFEBLHHD-UGCAPWQASA-N	0	0	435.524	2.173	40	10		IECBRN
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(N(C)C)cc3OC(C)=O)C2=O)o1	ZINC000035147997	555893049	/nfs/dbraw/zinc/89/30/49/555893049.db2.gz	JSKNJXVAJBSBLC-SXGWCWSVSA-N	0	0	427.413	2.150	40	10		IECBRN
CC(=O)NC1=NC(=O)/C(=C/c2ccc(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)S1	ZINC000408754721	556237202	/nfs/dbraw/zinc/23/72/02/556237202.db2.gz	HGPFUMRHOFAOBL-SXGWCWSVSA-N	0	0	447.450	2.469	40	10		IECBRN
CCc1ccccc1N(CC(=O)NCc1ccc(N2CCOCC2)cc1)S(C)(=O)=O	ZINC000013670560	556551592	/nfs/dbraw/zinc/55/15/92/556551592.db2.gz	QJMPCQZGLWHYMZ-UHFFFAOYSA-N	0	0	431.558	2.168	40	10		IECBRN
CC(=O)NC1=NC(=O)/C(=C/c2cccc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2)S1	ZINC000408762152	556700618	/nfs/dbraw/zinc/70/06/18/556700618.db2.gz	NHAZRGDSIAUHMT-YBEGLDIGSA-N	0	0	447.450	2.469	40	10		IECBRN
O=C(CSc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1[N+](=O)[O-])Nc1ccccc1	ZINC000408987619	556910259	/nfs/dbraw/zinc/91/02/59/556910259.db2.gz	BKWNVMZPZRMLFQ-UHFFFAOYSA-N	0	0	442.478	2.240	40	10		IECBRN
COc1ccc(N2CCN(C(=O)CNS(=O)(=O)c3c(C)cc(C)cc3C)CC2)cc1	ZINC000409111639	556957672	/nfs/dbraw/zinc/95/76/72/556957672.db2.gz	DPWAQBKWTDDMHD-UHFFFAOYSA-N	0	0	431.558	2.248	40	10		IECBRN
COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCC(=O)Nc1cc(C)ccc1C	ZINC000409258088	557035375	/nfs/dbraw/zinc/03/53/75/557035375.db2.gz	WITIYSMXYGMFGE-UHFFFAOYSA-N	0	0	439.493	2.244	40	10		IECBRN
COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCC(=O)Nc1ccccc1Cl	ZINC000409259070	557036326	/nfs/dbraw/zinc/03/63/26/557036326.db2.gz	ZKQIJFNDDLUHBD-UHFFFAOYSA-N	0	0	445.884	2.280	40	10		IECBRN
CC(NCCc1ccc(S(N)(=O)=O)cc1)=C1C(C)=NN(c2ccc([N+](=O)[O-])cc2)C1=O	ZINC000103916502	557140772	/nfs/dbraw/zinc/14/07/72/557140772.db2.gz	CXHYBSCAZCYYBD-UYRXBGFRSA-N	0	0	443.485	2.071	40	10		IECBRN
O=C(CN1C(=O)S/C(=C\c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C1=O)N1CCCC1	ZINC000106763830	557161463	/nfs/dbraw/zinc/16/14/63/557161463.db2.gz	RVPYOXZRGBORTM-ATVHPVEESA-N	0	0	446.485	2.090	40	10		IECBRN
CCOC(=O)[C@H](C(C)=O)c1cc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)ccc1O	ZINC000011615786	557211960	/nfs/dbraw/zinc/21/19/60/557211960.db2.gz	LGPQJVQFKBXFEV-LJQANCHMSA-N	0	0	434.470	2.387	40	10		IECBRN
COc1ccc(S(=O)(=O)NCc2ccc(N3CCOCC3)cc2)cc1C(=O)NC(C)C	ZINC000113946381	557380805	/nfs/dbraw/zinc/38/08/05/557380805.db2.gz	KOYMAZYDHJTJEW-UHFFFAOYSA-N	0	0	447.557	2.149	40	10		IECBRN
CCN(C(=O)[C@H](C)N1C(=O)/C(=C\c2cccs2)SC1=S)[C@@H]1CCS(=O)(=O)C1	ZINC000062825012	557467601	/nfs/dbraw/zinc/46/76/01/557467601.db2.gz	BOSHFUUYXQYLIF-UYLKYBOVSA-N	0	0	444.625	2.373	40	10		IECBRN
C[C@@]1(C(=O)[O-])[NH2+][C@@H](c2cc(Br)ccc2O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21	ZINC000004134345	557531187	/nfs/dbraw/zinc/53/11/87/557531187.db2.gz	OUEZGDPEORRHDL-ZKNHNOBHSA-N	0	0	445.269	2.448	40	10		IECBRN
CCC(=O)N1CCc2cc(S(=O)(=O)NCc3ccc(N4CCOCC4)cc3)ccc21	ZINC000225324424	557711501	/nfs/dbraw/zinc/71/15/01/557711501.db2.gz	KISIVTFEYUSHPY-UHFFFAOYSA-N	0	0	429.542	2.301	40	10		IECBRN
O=C(NCc1ccc(N2CCOCC2)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1	ZINC000225567732	557743688	/nfs/dbraw/zinc/74/36/88/557743688.db2.gz	NUWXUGUMWIUJIM-UHFFFAOYSA-N	0	0	429.542	2.238	40	10		IECBRN
CCn1c2ccc(S(=O)(=O)NCc3ccc(N4CCOCC4)cc3)cc2sc1=O	ZINC000225692618	557764670	/nfs/dbraw/zinc/76/46/70/557764670.db2.gz	ZXHIUUJOXBKKRP-UHFFFAOYSA-N	0	0	433.555	2.398	40	10		IECBRN
COc1ccc(N2CCN(C(=O)C[C@@H](NS(C)(=O)=O)c3ccc(F)cc3)CC2)cc1	ZINC000225947312	557795898	/nfs/dbraw/zinc/79/58/98/557795898.db2.gz	BEBXPIATKNMIHI-HXUWFJFHSA-N	0	0	435.521	2.164	40	10		IECBRN
CN1C(=O)C(=Cc2ccc(N3CCN(c4ccccc4)CC3)c([N+](=O)[O-])c2)C(=O)N(C)C1=O	ZINC000059488800	557825783	/nfs/dbraw/zinc/82/57/83/557825783.db2.gz	QFVWGYYVOGFNLF-UHFFFAOYSA-N	0	0	449.467	2.355	40	10		IECBRN
Cc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(C)n1-c1ccc(OCC(N)=O)cc1	ZINC000107697143	569260488	/nfs/dbraw/zinc/26/04/88/569260488.db2.gz	NADOQFLYZDQHQM-BKUYFWCQSA-N	0	0	430.464	2.420	40	10		IECBRN
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(N4CCOCC4)cc3OC)C2=O)o1	ZINC000107937027	569260698	/nfs/dbraw/zinc/26/06/98/569260698.db2.gz	YSGNJTOJXFPAKZ-BOPFTXTBSA-N	0	0	441.440	2.004	40	10		IECBRN
O=C([O-])[C@@H]1[NH2+][C@@H](c2ccccc2O)[C@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@H]12	ZINC000009486890	569296716	/nfs/dbraw/zinc/29/67/16/569296716.db2.gz	UXPNNSRPGORKSY-YHUYYLMFSA-N	0	0	431.242	2.058	40	10		IECBRN