smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=c1cc2c(cc1=C)C(=O)c1ccccc1C2=O	ZINC000005551626	187247815	/nfs/dbraw/zinc/24/78/15/187247815.db2.gz	HBBIJORDXWCIQY-UHFFFAOYSA-N	0	0	234.254	1.283	40	10		BDCBRN
CC(C)N1CCO[C@@H](c2ccc(O)c(O)c2)C1	ZINC000025421592	187254770	/nfs/dbraw/zinc/25/47/70/187254770.db2.gz	SUYJAACXNVNFGP-CYBMUJFWSA-N	0	0	237.299	1.880	40	10	in-vivo	BDCBRN
Cc1ccnc(COc2ccc(N)cc2)n1	ZINC000082534955	187266360	/nfs/dbraw/zinc/26/63/60/187266360.db2.gz	BAPVAUPCSIAEAW-UHFFFAOYSA-N	0	0	215.256	1.946	40	10		BDCBRN
CC(C)(C)OC(=O)C(=O)C(=O)c1ccccc1	ZINC000002506564	356998566	/nfs/dbraw/zinc/99/85/66/356998566.db2.gz	OGOSCLCPPONYIY-UHFFFAOYSA-N	0	0	234.251	1.780	40	10		BDCBRN
Cn1cc(NCc2ccccc2O)cn1	ZINC000020352747	357339635	/nfs/dbraw/zinc/33/96/35/357339635.db2.gz	CHCDROABWWTQIA-UHFFFAOYSA-N	0	0	203.245	1.738	40	10		BDCBRN
COC(=O)c1n[nH]c(C)c1N=NN(C)C	ZINC000104106101	384799441	/nfs/dbraw/zinc/79/94/41/384799441.db2.gz	XJMYIVKYJZOXSO-QXMHVHEDSA-N	0	0	211.225	1.065	40	10		BDCBRN
CCN(CC)c1ccc([C@@H]([NH3+])C(=O)[O-])cc1	ZINC000074039653	388651671	/nfs/dbraw/zinc/65/16/71/388651671.db2.gz	WXAIDIKAYUEWKN-LLVKDONJSA-N	0	0	222.288	1.617	40	10		BDCBRN
NC(=O)/C=C/c1ccc(N2CCOCC2)cc1	ZINC000108764859	132267630	/nfs/dbraw/zinc/26/76/30/132267630.db2.gz	OQRDKLGPBZIGOD-ZZXKWVIFSA-N	0	0	232.283	1.022	40	10		BDCBRN
CC(C)(C)NS(=O)(=O)Cc1ccc(N)cc1	ZINC000021792559	166637446	/nfs/dbraw/zinc/63/74/46/166637446.db2.gz	BZPPMSVURHKZJS-UHFFFAOYSA-N	0	0	242.344	1.487	40	10		BDCBRN
COC[C@H](C)OC(=O)COc1ccc(N)cc1	ZINC000020155094	174553823	/nfs/dbraw/zinc/55/38/23/174553823.db2.gz	UKAVRWKGPYMVAY-VIFPVBQESA-N	0	0	239.271	1.226	40	10		BDCBRN
Nc1ccc(N2CC[C@@](O)(C(F)(F)F)C2)cc1	ZINC000380226626	343796304	/nfs/dbraw/zinc/79/63/04/343796304.db2.gz	XADILDHWWNFSML-JTQLQIEISA-N	0	0	246.232	1.772	40	10		BDCBRN
Cc1nc2c(nc1C)C(=O)c1ccccc1C2=O	ZINC000001608068	180071764	/nfs/dbraw/zinc/07/17/64/180071764.db2.gz	QWAGSSCSLRFGSL-UHFFFAOYSA-N	0	0	238.246	1.869	40	10		BDCBRN
Cc1nnc2sc(Cc3ccc(N)cc3)nn12	ZINC000062719916	386591622	/nfs/dbraw/zinc/59/16/22/386591622.db2.gz	SHQFQIYSBSQYBQ-UHFFFAOYSA-N	0	0	245.311	1.667	40	10		BDCBRN
CC1=NN(C)C(=O)/C1=C\c1ccncc1	ZINC000575422109	387033447	/nfs/dbraw/zinc/03/34/47/387033447.db2.gz	FSPRGGSZYRLZRX-YFHOEESVSA-N	0	0	201.229	1.313	40	10		BDCBRN
Cc1nc(C=S(C)(C)=O)cc(CC(C)C)n1	ZINC000218794656	388392552	/nfs/dbraw/zinc/39/25/52/388392552.db2.gz	IYUAWHIBWSTAAJ-UHFFFAOYSA-N	0	0	240.372	1.678	40	10		BDCBRN
COC(=O)/C=C/c1ccc(N2CCOCC2)cc1	ZINC000066656246	132242644	/nfs/dbraw/zinc/24/26/44/132242644.db2.gz	QMCWTYBHIKAPEP-QPJJXVBHSA-N	0	0	247.294	1.709	40	10		BDCBRN
CN(C)/N=N\c1ccc([N+](=O)[O-])cc1C(N)=O	ZINC000100374453	172353027	/nfs/dbraw/zinc/35/30/27/172353027.db2.gz	JSIMNNUQUYWHET-QXMHVHEDSA-N	0	0	237.219	1.254	40	10		BDCBRN
COC(=O)C1=C(C)NC(=O)/C1=C\c1cccnc1	ZINC000000112475	173516519	/nfs/dbraw/zinc/51/65/19/173516519.db2.gz	VKUHAUAAMRRPNW-POHAHGRESA-N	0	0	244.250	1.042	40	10		BDCBRN
C[C@@H](NN)c1ccc(N2CCOCC2)cc1	ZINC000228973026	525568435	/nfs/dbraw/zinc/56/84/35/525568435.db2.gz	VALIKTAWSKFHNE-SNVBAGLBSA-N	0	0	221.304	1.048	40	10		BDCBRN
N#[N+]N=C1[N-]S(=O)(=O)c2ccccc21	ZINC000004721730	342751266	/nfs/dbraw/zinc/75/12/66/342751266.db2.gz	SYDQBNDAILEERM-UHFFFAOYSA-N	0	0	208.202	1.446	40	10		BDCBRN
CCCCN(C)N=Nc1nc[nH]c1C(N)=O	ZINC000017858767	342928977	/nfs/dbraw/zinc/92/89/77/342928977.db2.gz	MNYIKAMATCANTQ-BUHFOSPRSA-N	0	0	224.268	1.239	40	10		BDCBRN
NC(=O)c1cccn1-c1ccc(N)cc1	ZINC000216810203	187207495	/nfs/dbraw/zinc/20/74/95/187207495.db2.gz	LJTONOTYNJKZMX-UHFFFAOYSA-N	0	0	201.229	1.158	40	10		BDCBRN
Nc1ccc(N2CCC(CCO)CC2)cc1	ZINC000141336091	343093645	/nfs/dbraw/zinc/09/36/45/343093645.db2.gz	NOWRFBYPZGTKLQ-UHFFFAOYSA-N	0	0	220.316	1.868	40	10		BDCBRN
CCC(=O)c1c(OC)cc(OC)c(O)c1O	ZINC000034428497	346279585	/nfs/dbraw/zinc/27/95/85/346279585.db2.gz	YFIWHFAJKARUSA-UHFFFAOYSA-N	0	0	226.228	1.708	40	10		BDCBRN
Nc1ccc(CC(=O)OCC2CC2)cc1	ZINC000020154968	347411406	/nfs/dbraw/zinc/41/14/06/347411406.db2.gz	LRFULMRQUKUACT-UHFFFAOYSA-N	0	0	205.257	1.765	40	10		BDCBRN
CCCOC(=O)COc1ccc(N)cc1	ZINC000020155080	169299120	/nfs/dbraw/zinc/29/91/20/169299120.db2.gz	UFWWAQMGWUPPGB-UHFFFAOYSA-N	0	0	209.245	1.601	40	10		BDCBRN
CS1(=O)=CC(=O)C[C@@H](c2ccccc2)C1	ZINC000104129214	384802558	/nfs/dbraw/zinc/80/25/58/384802558.db2.gz	OQKISOQWAPEYGY-ABAIWWIYSA-N	0	0	222.309	1.459	40	10		BDCBRN
O=c1[nH]c2c(s1)[C@@H](c1ccccc1O)NN2	ZINC000104832008	384847405	/nfs/dbraw/zinc/84/74/05/384847405.db2.gz	FLCBABJHCZJJCI-SFYZADRCSA-N	0	0	235.268	1.175	40	10		BDCBRN
CCn1c(C)cc(/C=C2/NC(=O)N(C)C2=O)c1C	ZINC000409193689	385505652	/nfs/dbraw/zinc/50/56/52/385505652.db2.gz	KTAYYRBWAXHPPR-YRNVUSSQSA-N	0	0	247.298	1.647	40	10		BDCBRN
CC(C)COC1=C([C@H](C)O)C=NS(C)(=O)=C1	ZINC000218809798	167023799	/nfs/dbraw/zinc/02/37/99/167023799.db2.gz	ROSUDCFDQQPQBZ-XXFAHNHDSA-N	0	0	245.344	1.010	40	10		BDCBRN
CCn1nccc1C=C1SC(=S)NC1=O	ZINC000006125683	172258242	/nfs/dbraw/zinc/25/82/42/172258242.db2.gz	DOXVWWZLKZDRFE-ALCCZGGFSA-N	0	0	239.325	1.803	40	10		BDCBRN
[NH3+][C@@H](C(=O)[O-])c1c(O)ccc2ccccc21	ZINC000013910753	491125698	/nfs/dbraw/zinc/12/56/98/491125698.db2.gz	IJBVMBXKBDGZPQ-LLVKDONJSA-N	0	0	217.224	1.630	40	10		BDCBRN
Oc1ccccc1[C@H]1CN2CCSC2=N1	ZINC000065742917	187325199	/nfs/dbraw/zinc/32/51/99/187325199.db2.gz	UWSRSQGOOOLTTI-SECBINFHSA-N	0	0	220.297	1.852	40	10	in-vitro	BDCBRN
Cc1cc(N=Nc2cc[n+]([O-])c(C)c2)cc[n+]1[O-]	ZINC000245204840	178123234	/nfs/dbraw/zinc/12/32/34/178123234.db2.gz	HZLHFTOHMXEBAB-UHFFFAOYSA-N	0	0	244.254	1.986	40	10		BDCBRN
Nc1ccc(Oc2ccc(CO)cc2)nc1	ZINC000040710840	538972881	/nfs/dbraw/zinc/97/28/81/538972881.db2.gz	PPMRLKFIZXZYCW-UHFFFAOYSA-N	0	0	216.240	1.948	40	10		BDCBRN
Nc1ccc(CC(=O)NCc2ccncc2)cc1	ZINC000020185671	342975299	/nfs/dbraw/zinc/97/52/99/342975299.db2.gz	ZFUGAVFDACZIHE-UHFFFAOYSA-N	0	0	241.294	1.523	40	10		BDCBRN
CCc1nc(Cc2ccc(N)cc2)no1	ZINC000039100859	343383929	/nfs/dbraw/zinc/38/39/29/343383929.db2.gz	QEFCOOABCIZWPR-UHFFFAOYSA-N	0	0	203.245	1.805	40	10		BDCBRN
O=C1NC(=S)SC1=CNCc1ccco1	ZINC000584906208	343481575	/nfs/dbraw/zinc/48/15/75/343481575.db2.gz	BTJVYOPMOOXZKR-ALCCZGGFSA-N	0	0	240.309	1.359	40	10		BDCBRN
CC(C)CN(C)N=Nc1nc[nH]c1C(N)=O	ZINC000104053357	344453002	/nfs/dbraw/zinc/45/30/02/344453002.db2.gz	OMSNHZZGDKCVAY-YPKPFQOOSA-N	0	0	224.268	1.095	40	10		BDCBRN
NC(=O)c1[nH]c(N=Nc2ccccc2)nc1N	ZINC000104203381	181312992	/nfs/dbraw/zinc/31/29/92/181312992.db2.gz	REGGLIYWYURHMT-NXVVXOECSA-N	0	0	230.231	1.506	40	10		BDCBRN
CCCCNC(=O)Cc1ccc(N)cc1	ZINC000019385158	168847074	/nfs/dbraw/zinc/84/70/74/168847074.db2.gz	HWDNLZWWXMGJPH-UHFFFAOYSA-N	0	0	206.289	1.728	40	10		BDCBRN
Oc1cc(C2OCCCO2)cc(O)c1O	ZINC000001630482	183256896	/nfs/dbraw/zinc/25/68/96/183256896.db2.gz	FSLARYUEPYDFBP-UHFFFAOYSA-N	0	0	212.201	1.239	40	10		BDCBRN
COC(=O)c1cn(-c2ccc(N)cc2)cn1	ZINC000072221343	384201962	/nfs/dbraw/zinc/20/19/62/384201962.db2.gz	FKPHOPMSVJRJRJ-UHFFFAOYSA-N	0	0	217.228	1.241	40	10		BDCBRN
COC(=O)C(=NNc1ccccc1)C(C)=O	ZINC000104105449	384800226	/nfs/dbraw/zinc/80/02/26/384800226.db2.gz	NMEVLBPEHAMGJL-ZFEMDRMUSA-N	0	0	220.228	1.901	40	10		BDCBRN
Cc1cc(/C=C2\NC(=S)N(C)C2=O)c(C)n1C	ZINC000409127333	385488657	/nfs/dbraw/zinc/48/86/57/385488657.db2.gz	PMOLSVCQQYIYJM-POHAHGRESA-N	0	0	249.339	1.329	40	10		BDCBRN
Nc1ccc(C[NH+]2CCC(C(=O)[O-])CC2)cc1	ZINC000058006821	386280801	/nfs/dbraw/zinc/28/08/01/386280801.db2.gz	WOJLXUFFSBKPBM-UHFFFAOYSA-N	0	0	234.299	1.565	40	10		BDCBRN
COc1nn(C)cc1NCc1ccccc1O	ZINC000256053516	387862742	/nfs/dbraw/zinc/86/27/42/387862742.db2.gz	RTNNORMWWQJWQY-UHFFFAOYSA-N	0	0	233.271	1.746	40	10		BDCBRN
CN(C)/N=N\c1ccccc1C(=O)NC#N	ZINC000104191178	172353823	/nfs/dbraw/zinc/35/38/23/172353823.db2.gz	MXAOGXYTFLCDDF-YPKPFQOOSA-N	0	0	217.232	1.458	40	10		BDCBRN
COc1cc([N+](=O)[O-])c(N(C)C)c([N+](=O)[O-])c1	ZINC000045886675	175017895	/nfs/dbraw/zinc/01/78/95/175017895.db2.gz	MAYOAUFEKRRZID-UHFFFAOYSA-N	0	0	241.203	1.578	40	10		BDCBRN
Nc1ccccc1N[C@H]1CC[C@@H](O)CC1	ZINC000238643656	488069601	/nfs/dbraw/zinc/06/96/01/488069601.db2.gz	XCULPJIYGZYWSD-MGCOHNPYSA-N	0	0	206.289	1.984	40	10		BDCBRN
CC1(C)OC(=O)C(=Cc2ccc(O)cc2)C(=O)O1	ZINC000001628961	342706485	/nfs/dbraw/zinc/70/64/85/342706485.db2.gz	JPPNMIXVIYOENU-UHFFFAOYSA-N	0	0	248.234	1.612	40	10		BDCBRN
Nc1nc(NN=C2C=CC(=O)C=C2)cc(=O)[nH]1	ZINC000017022570	342919549	/nfs/dbraw/zinc/91/95/49/342919549.db2.gz	REZVRJZHTFIXDK-PFONDFGASA-N	0	0	231.215	1.473	40	10		BDCBRN
Nc1ccc(OCC(=O)NCC2CC2)cc1	ZINC000019398284	342947187	/nfs/dbraw/zinc/94/71/87/342947187.db2.gz	NHMXBWYDUUGCPV-UHFFFAOYSA-N	0	0	220.272	1.174	40	10		BDCBRN
Cc1ccc(C2=NNC(=O)CC2)c(O)c1	ZINC000005542544	346622772	/nfs/dbraw/zinc/62/27/72/346622772.db2.gz	DIGVGLBAADTVFW-UHFFFAOYSA-N	0	0	204.229	1.315	40	10		BDCBRN
N=C1NC(=O)/C(=C\c2ccc(O)c(O)c2)S1	ZINC000016384203	181206977	/nfs/dbraw/zinc/20/69/77/181206977.db2.gz	UEVUNOBBEYCBJU-XBXARRHUSA-N	0	0	236.252	1.236	40	10		BDCBRN
O=C(C(=O)c1nccs1)c1nccs1	ZINC000212604981	368404921	/nfs/dbraw/zinc/40/49/21/368404921.db2.gz	LAZLJTVFJQQPSX-UHFFFAOYSA-N	0	0	224.266	1.665	40	10		BDCBRN
COC(=O)[C@H]1CCCN1c1ccc(N)cc1	ZINC000118660081	384488488	/nfs/dbraw/zinc/48/84/88/384488488.db2.gz	UVYAMFCSPVRORS-LLVKDONJSA-N	0	0	220.272	1.411	40	10		BDCBRN
O=c1[nH]c2c(s1)[C@H](c1ccccc1O)NN2	ZINC000104832010	384846715	/nfs/dbraw/zinc/84/67/15/384846715.db2.gz	FLCBABJHCZJJCI-YUMQZZPRSA-N	0	0	235.268	1.175	40	10		BDCBRN
CC(C)COC1=C([C@@H](C)O)C=NS(C)(=O)=C1	ZINC000218809657	167022253	/nfs/dbraw/zinc/02/22/53/167022253.db2.gz	ROSUDCFDQQPQBZ-JDNHERCYSA-N	0	0	245.344	1.010	40	10		BDCBRN
O=[N+]([O-])c1ccc(/N=N\N2CCOC2)cc1	ZINC000104241533	491128158	/nfs/dbraw/zinc/12/81/58/491128158.db2.gz	PLRYHBWMQGYCHE-KHPPLWFESA-N	0	0	222.204	1.883	40	10		BDCBRN
COc1ccc(N2C[C@H](C)O[C@@H](C)C2)c(N)c1	ZINC000213366886	536714241	/nfs/dbraw/zinc/71/42/41/536714241.db2.gz	NXDHJPXBKCRPOZ-UWVGGRQHSA-N	0	0	236.315	1.891	40	10		BDCBRN
CN(C)c1ccc([C@H](O)Nc2ncccn2)cc1	ZINC000005328616	348752590	/nfs/dbraw/zinc/75/25/90/348752590.db2.gz	IMGKCHWAEQETQY-LBPRGKRZSA-N	0	0	244.298	1.646	40	10		BDCBRN
C[Si]1(C)CCCCC2(C1)C(=O)NNC2=O	ZINC000195761034	368404137	/nfs/dbraw/zinc/40/41/37/368404137.db2.gz	ZENWFFFAWVIMST-UHFFFAOYSA-N	0	0	226.352	1.026	40	10		BDCBRN
Oc1cc2c(cc1O)-c1n[nH]cc1CC2	ZINC000004772257	183262642	/nfs/dbraw/zinc/26/26/42/183262642.db2.gz	KIEMHVFGGXELEV-UHFFFAOYSA-N	0	0	202.213	1.587	40	10		BDCBRN
CCCCNC(=O)COc1ccc(N)cc1	ZINC000020155104	384585569	/nfs/dbraw/zinc/58/55/69/384585569.db2.gz	QFRJAFLLNKKUQC-UHFFFAOYSA-N	0	0	222.288	1.564	40	10		BDCBRN
COC(=O)C(=NNc1ccccc1)C(C)=O	ZINC000104105444	384800260	/nfs/dbraw/zinc/80/02/60/384800260.db2.gz	NMEVLBPEHAMGJL-AGKQBQDBSA-N	0	0	220.228	1.901	40	10		BDCBRN
Cc1nc(C=S(C)(C)=O)c2ccccc2n1	ZINC000218781618	388392382	/nfs/dbraw/zinc/39/23/82/388392382.db2.gz	RSFJHSSFVYXFHO-UHFFFAOYSA-N	0	0	234.324	1.633	40	10		BDCBRN
COCCSc1cc(O)c(C(=O)OC)s1	ZINC000096510938	174376568	/nfs/dbraw/zinc/37/65/68/174376568.db2.gz	ZGDQHNWEZJMDQQ-UHFFFAOYSA-N	0	0	248.325	1.979	40	10		BDCBRN
COc1ccc(S(=O)(=O)[N-][N+]#N)cc1	ZINC000005004626	175174515	/nfs/dbraw/zinc/17/45/15/175174515.db2.gz	WGMMTPWFPUPFKG-UHFFFAOYSA-N	0	0	213.218	1.694	40	10		BDCBRN
C[C@@H]1CCCN(C(=O)COc2ccc(N)cc2)C1	ZINC000020155119	176092471	/nfs/dbraw/zinc/09/24/71/176092471.db2.gz	QXWZVZRAOHETDD-LLVKDONJSA-N	0	0	248.326	1.906	40	10		BDCBRN
COC(=O)c1n[nH]c(C(C)C)c1N=NN(C)C	ZINC000018130139	342931783	/nfs/dbraw/zinc/93/17/83/342931783.db2.gz	JRZJIRHQQNYGSS-BUHFOSPRSA-N	0	0	239.279	1.880	40	10		BDCBRN
O=C1C(c2ccccc2)=S=C2C=CN=CN12	ZINC000584906139	343476355	/nfs/dbraw/zinc/47/63/55/343476355.db2.gz	VFHPGBFQQLOKGS-UHFFFAOYSA-N	0	0	228.276	1.468	40	10		BDCBRN
Cc1nonc1/N=N/N(C)c1nonc1C	ZINC000004852045	346253702	/nfs/dbraw/zinc/25/37/02/346253702.db2.gz	ACTWIGXZCIBQKX-MDWZMJQESA-N	0	0	223.196	1.205	40	10		BDCBRN
CCCCN(C)N=Nc1c(C)n[nH]c1C(N)=O	ZINC000017969573	168757562	/nfs/dbraw/zinc/75/75/62/168757562.db2.gz	LXWKKMNTPFEUOO-CCEZHUSRSA-N	0	0	238.295	1.548	40	10		BDCBRN
NC(=O)c1[nH]c(N=Nc2ccccc2)nc1N	ZINC000017109051	181285550	/nfs/dbraw/zinc/28/55/50/181285550.db2.gz	REGGLIYWYURHMT-FOCLMDBBSA-N	0	0	230.231	1.506	40	10		BDCBRN
Nc1ccc(OCC(=O)NC2CCCC2)cc1	ZINC000019816797	181721849	/nfs/dbraw/zinc/72/18/49/181721849.db2.gz	SKRMBAYJWGQFMG-UHFFFAOYSA-N	0	0	234.299	1.706	40	10		BDCBRN
Cc1ccc(N2N=C/C(=C/N(C)C)C2=O)cc1	ZINC000027987016	371558719	/nfs/dbraw/zinc/55/87/19/371558719.db2.gz	YVIWREBRMJSPRI-LUAWRHEFSA-N	0	0	229.283	1.773	40	10		BDCBRN
CCCNC(=O)CCc1ccc(N)cc1	ZINC000020186501	169218005	/nfs/dbraw/zinc/21/80/05/169218005.db2.gz	JMAKFGDVZAIGTL-UHFFFAOYSA-N	0	0	206.289	1.728	40	10		BDCBRN
CC(C)C(=O)NC(=S)Nc1ccc(N)cc1	ZINC000226237734	166713599	/nfs/dbraw/zinc/71/35/99/166713599.db2.gz	IGLGOIUNJPDCFX-UHFFFAOYSA-N	0	0	237.328	1.738	40	10		BDCBRN
CCC/C(C)=C1\SC(=S)N(CO)C1=O	ZINC000040541592	384587318	/nfs/dbraw/zinc/58/73/18/384587318.db2.gz	VSFWDRKIMIRBEZ-SREVYHEPSA-N	0	0	231.342	1.871	40	10		BDCBRN
Nc1ccc(-n2nnnc2C(F)(F)F)cc1	ZINC000072226550	385126247	/nfs/dbraw/zinc/12/62/47/385126247.db2.gz	LXRKUKHAKBCREZ-UHFFFAOYSA-N	0	0	229.165	1.263	40	10		BDCBRN
CN(C)c1cc(Nc2ccc(N)cc2)ncn1	ZINC000217512536	385325284	/nfs/dbraw/zinc/32/52/84/385325284.db2.gz	FOWNHUUBLKNNAF-UHFFFAOYSA-N	0	0	229.287	1.868	40	10		BDCBRN
Nc1ccc(Cc2nn3cnnc3s2)cc1	ZINC000062719914	386592293	/nfs/dbraw/zinc/59/22/93/386592293.db2.gz	JUXYPYLIGBVKEJ-UHFFFAOYSA-N	0	0	231.284	1.359	40	10		BDCBRN
CC(C)COC1=C([C@@H](C)O)C=NS(C)(=O)=C1	ZINC000218809596	167022421	/nfs/dbraw/zinc/02/24/21/167022421.db2.gz	ROSUDCFDQQPQBZ-ABKXIKBNSA-N	0	0	245.344	1.010	40	10		BDCBRN
CN(C)/N=N/c1ccc([N+](=O)[O-])cc1C(N)=O	ZINC000018023026	172353915	/nfs/dbraw/zinc/35/39/15/172353915.db2.gz	JSIMNNUQUYWHET-VAWYXSNFSA-N	0	0	237.219	1.254	40	10		BDCBRN
COC(=O)C(=NNc1ccccc1)C(C)=O	ZINC000104105458	173762936	/nfs/dbraw/zinc/76/29/36/173762936.db2.gz	NMEVLBPEHAMGJL-LRZCVGBLSA-N	0	0	220.228	1.901	40	10		BDCBRN
CCCC(=O)NC(=S)Nc1ccc(N)cc1	ZINC000000569848	342690476	/nfs/dbraw/zinc/69/04/76/342690476.db2.gz	PHZFLJORADIXLK-UHFFFAOYSA-N	0	0	237.328	1.882	40	10		BDCBRN
COC(=O)c1ccc(/N=N\N(C)CO)cc1	ZINC000100532344	398317716	/nfs/dbraw/zinc/31/77/16/398317716.db2.gz	BLAFWWCVPZFQTO-QXMHVHEDSA-N	0	0	223.232	1.354	40	10		BDCBRN
CC[C@@H](C)OC(=O)COc1ccc(N)cc1	ZINC000020155088	342972459	/nfs/dbraw/zinc/97/24/59/342972459.db2.gz	BKSNIYHXRIMPGR-SECBINFHSA-N	0	0	223.272	1.989	40	10		BDCBRN
Cc1nc(N)sc1-c1csc(=NN)[nH]1	ZINC000004245270	187246774	/nfs/dbraw/zinc/24/67/74/187246774.db2.gz	JPEHMZYVJRJJFV-UHFFFAOYSA-N	0	0	227.318	1.443	40	10		BDCBRN
CN(C)c1ccc(C=C2NC(=O)NC2=S)cc1	ZINC000005333904	187247714	/nfs/dbraw/zinc/24/77/14/187247714.db2.gz	LMPWRSKYMWDMBH-JXMROGBWSA-N	0	0	247.323	1.734	40	10		BDCBRN
Nc1ccc(N2C(=O)CCC2=O)c(Cl)c1	ZINC000008732386	346685062	/nfs/dbraw/zinc/68/50/62/346685062.db2.gz	BDCORHLZFNUWKM-UHFFFAOYSA-N	0	0	224.647	1.576	40	10		BDCBRN
Nc1cc2c(cc1N1CCCCC1)OCO2	ZINC000032500114	363837254	/nfs/dbraw/zinc/83/72/54/363837254.db2.gz	JBZVWOQMKZPCOV-UHFFFAOYSA-N	0	0	220.272	1.988	40	10		BDCBRN
Oc1cc2c(cc1O)[C@@H](c1ccco1)NCC2	ZINC000016430240	183262807	/nfs/dbraw/zinc/26/28/07/183262807.db2.gz	ZTRJFKQJVDNVSQ-ZDUSSCGKSA-N	0	0	231.251	1.926	40	10		BDCBRN
C[C@@H](NN)c1ccc(Br)cc1O	ZINC000199794664	384552864	/nfs/dbraw/zinc/55/28/64/384552864.db2.gz	MDFFJOQOZDFWGW-RXMQYKEDSA-N	0	0	231.093	1.679	40	10		BDCBRN
COc1cc(C(=O)[O-])cc(C[NH+](C)C)c1O	ZINC000225723154	388843014	/nfs/dbraw/zinc/84/30/14/388843014.db2.gz	BKEZHKGWCJDZKC-UHFFFAOYSA-N	0	0	225.244	1.161	40	10		BDCBRN
CCNC(=O)c1ccccc1/N=N\N(C)C	ZINC000104189533	170103339	/nfs/dbraw/zinc/10/33/39/170103339.db2.gz	JTFMTTMATJZIGO-YPKPFQOOSA-N	0	0	220.276	1.997	40	10		BDCBRN
CC[C@H](C)NC(=O)Cc1ccc(N)cc1	ZINC000020154923	171328722	/nfs/dbraw/zinc/32/87/22/171328722.db2.gz	YWIXWRCUJDYBLA-VIFPVBQESA-N	0	0	206.289	1.726	40	10		BDCBRN
CC[C@H](C)OC(=O)COc1ccc(N)cc1	ZINC000020155089	171351129	/nfs/dbraw/zinc/35/11/29/171351129.db2.gz	BKSNIYHXRIMPGR-VIFPVBQESA-N	0	0	223.272	1.989	40	10		BDCBRN
C[C@H]1CN(C(=O)Cc2ccc(N)cc2)C[C@H](C)O1	ZINC000020154956	177218479	/nfs/dbraw/zinc/21/84/79/177218479.db2.gz	MGSJYCNPVNAWPJ-QWRGUYRKSA-N	0	0	248.326	1.447	40	10		BDCBRN
CCN(CC)c1ccc(C[NH2+]CC(=O)[O-])cc1	ZINC000034959434	342733525	/nfs/dbraw/zinc/73/35/25/342733525.db2.gz	OLQZITFJEIMFMI-UHFFFAOYSA-N	0	0	236.315	1.707	40	10		BDCBRN
Cc1cc(C[NH+](C)C)c(O)c(C(=O)[O-])c1	ZINC000001671216	346462569	/nfs/dbraw/zinc/46/25/69/346462569.db2.gz	IQDQLXNDAVKJMP-UHFFFAOYSA-N	0	0	209.245	1.460	40	10		BDCBRN
[NH3+][C@H](C(=O)[O-])c1c(O)ccc2ccccc21	ZINC000000022214	363183475	/nfs/dbraw/zinc/18/34/75/363183475.db2.gz	IJBVMBXKBDGZPQ-NSHDSACASA-N	0	0	217.224	1.630	40	10		BDCBRN
Oc1c(CN2CCOCC2)ccc2cccnc21	ZINC000024171425	188109259	/nfs/dbraw/zinc/10/92/59/188109259.db2.gz	MNLWSYVFKKLRKO-UHFFFAOYSA-N	0	0	244.294	1.773	40	10		BDCBRN
NC1(c2ccccc2)C(=O)c2ccccc2C1=O	ZINC000035181660	181334990	/nfs/dbraw/zinc/33/49/90/181334990.db2.gz	XLLQUFOSNVJSOH-UHFFFAOYSA-N	0	0	237.258	1.920	40	10		BDCBRN
Oc1cc2c(cc1O)[C@H](c1ccccn1)NCC2	ZINC000003703130	183263115	/nfs/dbraw/zinc/26/31/15/183263115.db2.gz	SUYCURKUDLDFOG-CQSZACIVSA-N	0	0	242.278	1.728	40	10		BDCBRN
O=C1CCN[C@H](c2c(O)ccc3ccccc32)N1	ZINC000408736785	384213687	/nfs/dbraw/zinc/21/36/87/384213687.db2.gz	HZJYAAPOIGJAPV-AWEZNQCLSA-N	0	0	242.278	1.654	40	10		BDCBRN
Nc1ccc(C[C@@H]2CNC(=O)OC2)cc1	ZINC000218684733	386351833	/nfs/dbraw/zinc/35/18/33/386351833.db2.gz	PSKACXIPWDSHAQ-SECBINFHSA-N	0	0	206.245	1.167	40	10		BDCBRN
Cc1cnn(C)c1NCc1ccc(O)cc1O	ZINC000256051201	387859169	/nfs/dbraw/zinc/85/91/69/387859169.db2.gz	ICWKFNFPDNOAHG-UHFFFAOYSA-N	0	0	233.271	1.752	40	10		BDCBRN
Cc1nc(C=S(C)(C)=O)cc(C(C)C)n1	ZINC000218794446	388391988	/nfs/dbraw/zinc/39/19/88/388391988.db2.gz	UHFFLRUBDCXLPD-UHFFFAOYSA-N	0	0	226.345	1.603	40	10		BDCBRN
CN(C)c1ccc([C@@H]([NH3+])C(=O)[O-])c2ccccc21	ZINC000199810171	388655008	/nfs/dbraw/zinc/65/50/08/388655008.db2.gz	PHIRTLFFAOTGKX-CYBMUJFWSA-N	0	0	244.294	1.990	40	10		BDCBRN
Nc1sccc1C(=O)c1ccncc1	ZINC000075491442	388660239	/nfs/dbraw/zinc/66/02/39/388660239.db2.gz	PYZDOOQBDCYVPE-UHFFFAOYSA-N	0	0	204.254	1.956	40	10		BDCBRN
CC(C)NC(=O)COc1ccc(N)cc1	ZINC000020155102	167063213	/nfs/dbraw/zinc/06/32/13/167063213.db2.gz	OMNHZGCGNRLFKJ-UHFFFAOYSA-N	0	0	208.261	1.172	40	10		BDCBRN
CN(C)C(=O)[C@@H]1CCCN1c1ccc(N)cc1	ZINC000036132155	411298394	/nfs/dbraw/zinc/29/83/94/411298394.db2.gz	JBOINVRMADICHV-LBPRGKRZSA-N	0	0	233.315	1.326	40	10		BDCBRN
CCOC(=O)CSc1nccs1	ZINC000040418570	170230519	/nfs/dbraw/zinc/23/05/19/170230519.db2.gz	LEMBTFLKBWNQMX-UHFFFAOYSA-N	0	0	203.288	1.798	40	10		BDCBRN
CCc1nnc(COc2ccc(N)cc2)[nH]1	ZINC000062719600	171991556	/nfs/dbraw/zinc/99/15/56/171991556.db2.gz	AVOFNJGCWWGLDJ-UHFFFAOYSA-N	0	0	218.260	1.528	40	10		BDCBRN
COC(=O)C(/N=N/c1ccccc1)C(=O)OC	ZINC000097966196	488017499	/nfs/dbraw/zinc/01/74/99/488017499.db2.gz	DTFANOSSFWJKDZ-OUKQBFOZSA-N	0	0	236.227	1.485	40	10		BDCBRN
CCc1ccccc1N1N=C(C)C(=CN)C1=O	ZINC000104238374	491128129	/nfs/dbraw/zinc/12/81/29/491128129.db2.gz	HNTBGWJYSFMVAR-DHZHZOJOSA-N	0	0	229.283	1.814	40	10		BDCBRN
NN1C(=O)/C(=C/c2ccccc2)SC1=S	ZINC000001083142	342697193	/nfs/dbraw/zinc/69/71/93/342697193.db2.gz	RADJDINPADSTBJ-VURMDHGXSA-N	0	0	236.321	1.762	40	10		BDCBRN
CC(=O)Nc1ccc(C(=O)C(C)=O)cc1	ZINC000001562448	342703189	/nfs/dbraw/zinc/70/31/89/342703189.db2.gz	VLXQKWMZJCVETR-UHFFFAOYSA-N	0	0	205.213	1.417	40	10		BDCBRN
O=C1CC[C@H](Cc2ccc(O)c(O)c2)O1	ZINC000006091898	342773544	/nfs/dbraw/zinc/77/35/44/342773544.db2.gz	ZNXXWTPQHVLMQT-MRVPVSSYSA-N	0	0	208.213	1.346	40	10	endogenous,in-man	BDCBRN
COC(=O)c1n[nH]c(C)c1N=NN(C)C	ZINC000018087682	342931474	/nfs/dbraw/zinc/93/14/74/342931474.db2.gz	XJMYIVKYJZOXSO-VAWYXSNFSA-N	0	0	211.225	1.065	40	10		BDCBRN
Cc1nnc(SCc2ccc(N)cc2)n1N	ZINC000020396345	180440299	/nfs/dbraw/zinc/44/02/99/180440299.db2.gz	HBJHDYFCSYEWJU-UHFFFAOYSA-N	0	0	235.316	1.175	40	10		BDCBRN
CC1=NNC(=O)/C1=C/c1cccc([N+](=O)[O-])c1	ZINC000100859861	188150101	/nfs/dbraw/zinc/15/01/01/188150101.db2.gz	AFVHDTCCCLQEDE-UXBLZVDNSA-N	0	0	231.211	1.484	40	10		BDCBRN
CCN(CC)C(=O)COc1ccc(N)cc1	ZINC000008737760	353698799	/nfs/dbraw/zinc/69/87/99/353698799.db2.gz	LIEAOTKKNUTPJJ-UHFFFAOYSA-N	0	0	222.288	1.516	40	10		BDCBRN
N=c1ccccn1CC(=O)c1ccc(O)c(O)c1	ZINC000020534261	181210024	/nfs/dbraw/zinc/21/00/24/181210024.db2.gz	PWFKIEOAEIQPOF-UHFFFAOYSA-N	0	0	244.250	1.262	40	10		BDCBRN
CCN(CC)S(=O)(=O)Cc1ccc(N)cc1	ZINC000020560554	259519265	/nfs/dbraw/zinc/51/92/65/259519265.db2.gz	CGQWZONVGWOAFW-UHFFFAOYSA-N	0	0	242.344	1.440	40	10		BDCBRN
CCCCc1cc(C=S(C)(C)=O)ncn1	ZINC000218795746	169018238	/nfs/dbraw/zinc/01/82/38/169018238.db2.gz	VZNSUMHXNPRMSI-UHFFFAOYSA-N	0	0	226.345	1.514	40	10		BDCBRN
Cc1[nH]nc(C(=O)OC(C)C)c1N=NN(C)C	ZINC000104119184	384803220	/nfs/dbraw/zinc/80/32/20/384803220.db2.gz	IAWKFPLTLIRJLZ-YPKPFQOOSA-N	0	0	239.279	1.844	40	10		BDCBRN
CC(C)OC(=O)COc1ccc(N)cc1	ZINC000020155081	167160383	/nfs/dbraw/zinc/16/03/83/167160383.db2.gz	WQGYFHWEWZZICG-UHFFFAOYSA-N	0	0	209.245	1.599	40	10		BDCBRN
CCc1nnc(Cc2ccc(N)cc2)o1	ZINC000217684983	172054984	/nfs/dbraw/zinc/05/49/84/172054984.db2.gz	VNOXRPOOTBTZQN-UHFFFAOYSA-N	0	0	203.245	1.805	40	10		BDCBRN
Nc1ccc(Nc2ccc(CO)cn2)cc1	ZINC000070453864	259314169	/nfs/dbraw/zinc/31/41/69/259314169.db2.gz	WOUGPLGXBNLEOH-UHFFFAOYSA-N	0	0	215.256	1.900	40	10		BDCBRN
O=c1[nH]c2c(s1)[C@@H](c1ccccc1O)NN2	ZINC000005584237	342766686	/nfs/dbraw/zinc/76/66/86/342766686.db2.gz	FLCBABJHCZJJCI-HTQZYQBOSA-N	0	0	235.268	1.175	40	10		BDCBRN
CC(C)CNC(=O)Cc1ccc(N)cc1	ZINC000020185635	347411905	/nfs/dbraw/zinc/41/19/05/347411905.db2.gz	JIKKSGFKPIHLDS-UHFFFAOYSA-N	0	0	206.289	1.584	40	10		BDCBRN
CC1=NNC(=O)/C1=C\c1ccc([N+](=O)[O-])cc1	ZINC000016161066	188107208	/nfs/dbraw/zinc/10/72/08/188107208.db2.gz	SZKKKBXIXDHMHB-POHAHGRESA-N	0	0	231.211	1.484	40	10		BDCBRN
Cc1nc(C)n(Cc2ccc(N)cc2)n1	ZINC000041633107	358785687	/nfs/dbraw/zinc/78/56/87/358785687.db2.gz	BPEFDVRUPWOZSG-UHFFFAOYSA-N	0	0	202.261	1.525	40	10		BDCBRN
CC1(C)O[C@]1(C([O-])=C[N+]#N)c1ccccc1	ZINC000005568119	384121359	/nfs/dbraw/zinc/12/13/59/384121359.db2.gz	AQKKPKBPKDHCHF-LBPRGKRZSA-N	0	0	216.240	1.560	40	10		BDCBRN
COc1ccc([C@@H](NN)c2ccccc2)c(O)c1	ZINC000019265990	384401017	/nfs/dbraw/zinc/40/10/17/384401017.db2.gz	XWPOWZLKAWFKAX-AWEZNQCLSA-N	0	0	244.294	1.954	40	10		BDCBRN
[N-]=[N+]=N[C@@H]1CCc2nc(N)sc2C1=O	ZINC000097978436	256662496	/nfs/dbraw/zinc/66/24/96/256662496.db2.gz	OKNGPTXAMUUJRZ-GSVOUGTGSA-N	0	0	209.234	1.533	40	10		BDCBRN
CN(C)/N=N/c1ccc(S(C)(=O)=O)cc1	ZINC000017058341	172353484	/nfs/dbraw/zinc/35/34/84/172353484.db2.gz	OUSHTDCSYXBBBN-ZHACJKMWSA-N	0	0	227.289	1.650	40	10		BDCBRN
Cc1cc(N(C)C)ccc1Cn1cncn1	ZINC000005330594	178095190	/nfs/dbraw/zinc/09/51/90/178095190.db2.gz	JFAPLMJCAUYPHT-UHFFFAOYSA-N	0	0	216.288	1.701	40	10		BDCBRN
CS(C)(=O)=Cc1cc(C2CCC2)ncn1	ZINC000218795857	398219748	/nfs/dbraw/zinc/21/97/48/398219748.db2.gz	IDMAHZDHWMKROY-UHFFFAOYSA-N	0	0	224.329	1.438	40	10		BDCBRN
O=C1CSC(=S)N1Cc1ccncc1	ZINC000013283695	342865364	/nfs/dbraw/zinc/86/53/64/342865364.db2.gz	MHFBRFLJEVFRCE-UHFFFAOYSA-N	0	0	224.310	1.442	40	10		BDCBRN
Nc1ccc(OCC(=O)NCc2ccco2)cc1	ZINC000020155146	342972522	/nfs/dbraw/zinc/97/25/22/342972522.db2.gz	UZUJUERGQNRXEM-UHFFFAOYSA-N	0	0	246.266	1.557	40	10		BDCBRN
Cc1nn(C)cc1NCc1ccc(O)cc1O	ZINC000020352786	180378261	/nfs/dbraw/zinc/37/82/61/180378261.db2.gz	SKVXXCVZARSWFM-UHFFFAOYSA-N	0	0	233.271	1.752	40	10		BDCBRN
CC(=O)NC1(Cl)C(=O)c2ccccc2C1=O	ZINC000220733759	188080785	/nfs/dbraw/zinc/08/07/85/188080785.db2.gz	PSKSYPCADJONGE-UHFFFAOYSA-N	0	0	237.642	1.137	40	10		BDCBRN
CCc1nc(C=S(C)(C)=O)c2ccccc2n1	ZINC000218781732	372151984	/nfs/dbraw/zinc/15/19/84/372151984.db2.gz	NBEMIJUMFUDEGO-UHFFFAOYSA-N	0	0	248.351	1.887	40	10		BDCBRN
CCCNC(=O)/C=C/c1ccc(O)c(O)c1	ZINC000039098433	169212730	/nfs/dbraw/zinc/21/27/30/169212730.db2.gz	RUEAFFGYGBHHJS-GQCTYLIASA-N	0	0	221.256	1.637	40	10		BDCBRN
CC(C)CCNC(=O)Cc1ccc(N)cc1	ZINC000019390486	384519497	/nfs/dbraw/zinc/51/94/97/384519497.db2.gz	FLOUQCSVDLQUQA-UHFFFAOYSA-N	0	0	220.316	1.974	40	10		BDCBRN
O=C([O-])c1ccc(O)c(C[NH+]2CCCC2)c1	ZINC000096530260	385285023	/nfs/dbraw/zinc/28/50/23/385285023.db2.gz	STBALJRTAKYQTJ-UHFFFAOYSA-N	0	0	221.256	1.686	40	10		BDCBRN
COC(=O)N1CC(Oc2ccc(N)cc2)C1	ZINC000396180934	385330396	/nfs/dbraw/zinc/33/03/96/385330396.db2.gz	GQZQLXWGVVEOTI-UHFFFAOYSA-N	0	0	222.244	1.098	40	10		BDCBRN
Cc1cn(C)nc1NCc1ccc(O)cc1O	ZINC000256054049	387862012	/nfs/dbraw/zinc/86/20/12/387862012.db2.gz	UTBMTRKZCBKQSE-UHFFFAOYSA-N	0	0	233.271	1.752	40	10		BDCBRN
CCN(C)/N=N/c1ccc(C(N)=O)cc1	ZINC000017836688	169664588	/nfs/dbraw/zinc/66/45/88/169664588.db2.gz	MUAXPXOIJKSJQC-OUKQBFOZSA-N	0	0	206.249	1.736	40	10		BDCBRN
Nc1ccc(N2CCC(CO)CC2)cc1	ZINC000057363663	132365723	/nfs/dbraw/zinc/36/57/23/132365723.db2.gz	PWSBNCURYURIJU-UHFFFAOYSA-N	0	0	206.289	1.478	40	10		BDCBRN
CCOC[C@H](O)COc1ccc(N)cc1	ZINC000034452166	398120629	/nfs/dbraw/zinc/12/06/29/398120629.db2.gz	XGLCTRQIEGPEPR-JTQLQIEISA-N	0	0	211.261	1.045	40	10		BDCBRN
CC(C)CC=C1C(=O)N(C)C(=O)N(C)C1=O	ZINC000001714779	166784604	/nfs/dbraw/zinc/78/46/04/166784604.db2.gz	SCGZZFRZQDYTNT-UHFFFAOYSA-N	0	0	224.260	1.009	40	10		BDCBRN
CCOC(=O)CN(C)/N=N/c1cccnc1	ZINC000017837793	170213139	/nfs/dbraw/zinc/21/31/39/170213139.db2.gz	WUOSKVVLSGOXRB-OUKQBFOZSA-N	0	0	222.248	1.575	40	10		BDCBRN
CCOC(=O)c1cnn(-c2ccc(N)cc2)c1	ZINC000033426777	170303549	/nfs/dbraw/zinc/30/35/49/170303549.db2.gz	UFTVBVSDQMOPIZ-UHFFFAOYSA-N	0	0	231.255	1.631	40	10		BDCBRN
CN(C)/N=N/c1ccc(NC(N)=O)cc1	ZINC000017918908	172353640	/nfs/dbraw/zinc/35/36/40/172353640.db2.gz	WWLYEGGJHPBBAE-OUKQBFOZSA-N	0	0	207.237	1.738	40	10		BDCBRN
C[C@@H]1CN(C(=O)Cc2ccc(N)cc2)C[C@H](C)O1	ZINC000020154954	177218033	/nfs/dbraw/zinc/21/80/33/177218033.db2.gz	MGSJYCNPVNAWPJ-PHIMTYICSA-N	0	0	248.326	1.447	40	10		BDCBRN
NNCc1cc(Br)ccc1O	ZINC000083251919	527268776	/nfs/dbraw/zinc/26/87/76/527268776.db2.gz	GBJODDSRAXUIKG-UHFFFAOYSA-N	0	0	217.066	1.118	40	10		BDCBRN
Nc1ccc(CSc2nc[nH]n2)cc1	ZINC000019846195	347517265	/nfs/dbraw/zinc/51/72/65/347517265.db2.gz	QNCQVOIEXADNJC-UHFFFAOYSA-N	0	0	206.274	1.679	40	10		BDCBRN
Nc1cc2c(cc1N1CCCC1)OCO2	ZINC000032500117	363837628	/nfs/dbraw/zinc/83/76/28/363837628.db2.gz	DABLOVBILVFLDF-UHFFFAOYSA-N	0	0	206.245	1.598	40	10		BDCBRN
Nc1ccc(C(=O)C(=O)c2ccc(N)cc2)cc1	ZINC000001710961	181699594	/nfs/dbraw/zinc/69/95/94/181699594.db2.gz	TYWAOIBYSDORAH-UHFFFAOYSA-N	0	0	240.262	1.917	40	10		BDCBRN
O=C1/C(=C/c2ccco2)SC(=S)N1CO	ZINC000003095157	371871465	/nfs/dbraw/zinc/87/14/65/371871465.db2.gz	QHKIZKPSRMCYKI-DAXSKMNVSA-N	0	0	241.293	1.431	40	10		BDCBRN
O=[N+]([O-])c1ccc(/N=N/N2CCOC2)cc1	ZINC000017142327	182928671	/nfs/dbraw/zinc/92/86/71/182928671.db2.gz	PLRYHBWMQGYCHE-ZHACJKMWSA-N	0	0	222.204	1.883	40	10		BDCBRN
Nc1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1	ZINC000100940129	384658711	/nfs/dbraw/zinc/65/87/11/384658711.db2.gz	AJRWOGFXRKTRBR-VXGBXAGGSA-N	0	0	242.278	1.724	40	10		BDCBRN
O=C1c2ccncc2C(=O)c2c(O)ccc(O)c21	ZINC000001565890	388829125	/nfs/dbraw/zinc/82/91/25/388829125.db2.gz	FQKWIZGNBZNVIS-UHFFFAOYSA-N	0	0	241.202	1.268	40	10		BDCBRN
CC(C)NC(=O)Cc1nnc2ccccc2n1	ZINC000016575442	167064568	/nfs/dbraw/zinc/06/45/68/167064568.db2.gz	WBDMTVZUTPDLCC-UHFFFAOYSA-N	0	0	230.271	1.092	40	10		BDCBRN
CCOC(=O)c1cnn2c1[nH]c(CC)cc2=O	ZINC000096515989	170304224	/nfs/dbraw/zinc/30/42/24/170304224.db2.gz	KZDXSSMHCGRPMV-UHFFFAOYSA-N	0	0	235.243	1.174	40	10		BDCBRN
COc1ccc([C@H](NN)c2ccccc2)c(O)c1	ZINC000019265993	175193282	/nfs/dbraw/zinc/19/32/82/175193282.db2.gz	XWPOWZLKAWFKAX-CQSZACIVSA-N	0	0	244.294	1.954	40	10		BDCBRN
CN(C)c1cc2c(cc1[N+](=O)[O-])OCO2	ZINC000032500113	343236672	/nfs/dbraw/zinc/23/66/72/343236672.db2.gz	IILYTGRXMMACQA-UHFFFAOYSA-N	0	0	210.189	1.390	40	10		BDCBRN
Cc1c(NCc2ccc(O)cc2O)cnn1C	ZINC000020352787	357340464	/nfs/dbraw/zinc/34/04/64/357340464.db2.gz	MQOCEXPKUKOCGZ-UHFFFAOYSA-N	0	0	233.271	1.752	40	10		BDCBRN
O=C1c2ccccc2C(=O)c2ncccc21	ZINC000001564306	182845457	/nfs/dbraw/zinc/84/54/57/182845457.db2.gz	XPHIPZFRUPJGRX-UHFFFAOYSA-N	0	0	209.204	1.857	40	10		BDCBRN
CCCS(=O)(=O)Nc1ccc(O)cc1C	ZINC000045929239	169334269	/nfs/dbraw/zinc/33/42/69/169334269.db2.gz	XZMZXAZSFSBHGA-UHFFFAOYSA-N	0	0	229.301	1.852	40	10		BDCBRN
CC/C(C)=C1\SC(=S)N(CO)C1=O	ZINC000040541590	384586589	/nfs/dbraw/zinc/58/65/89/384586589.db2.gz	NVRQEUNNSOXBPC-WAYWQWQTSA-N	0	0	217.315	1.481	40	10		BDCBRN
CCOC[C@@H](O)COc1ccc(N)cc1	ZINC000034452169	170439737	/nfs/dbraw/zinc/43/97/37/170439737.db2.gz	XGLCTRQIEGPEPR-SNVBAGLBSA-N	0	0	211.261	1.045	40	10		BDCBRN
CN(N=Nc1nc[nH]c1C(N)=O)C(C)(C)C	ZINC000001697623	172292481	/nfs/dbraw/zinc/29/24/81/172292481.db2.gz	AAJDSRGHNWBKQN-BUHFOSPRSA-N	0	0	224.268	1.238	40	10		BDCBRN
CN1C(=O)/C(=C/c2cccnc2)SC1=S	ZINC000012970970	172958079	/nfs/dbraw/zinc/95/80/79/172958079.db2.gz	MUMFFWVQIVWRGH-YVMONPNESA-N	0	0	236.321	1.913	40	10		BDCBRN
Nc1ccc(OCC(=O)OCC2CC2)cc1	ZINC000020155148	527495697	/nfs/dbraw/zinc/49/56/97/527495697.db2.gz	AHGUNSSQPASEOC-UHFFFAOYSA-N	0	0	221.256	1.601	40	10		BDCBRN
COc1ccc(N2C[C@@H](C)O[C@H](C)C2)c(N)c1	ZINC000213366943	536707962	/nfs/dbraw/zinc/70/79/62/536707962.db2.gz	NXDHJPXBKCRPOZ-NXEZZACHSA-N	0	0	236.315	1.891	40	10		BDCBRN
Cc1c(C)[n+]([O-])c(-c2ccc(N(C)C)cc2)n1O	ZINC000001568644	342703402	/nfs/dbraw/zinc/70/34/02/342703402.db2.gz	MKSKQSMNGDBWSH-UHFFFAOYSA-N	0	0	247.298	1.709	40	10		BDCBRN
O=C(c1ccc(O)c(O)c1)c1ccc(O)cc1[O-]	ZINC000002512313	342721695	/nfs/dbraw/zinc/72/16/95/342721695.db2.gz	UQQYIAVMUUJWGX-UHFFFAOYSA-N	0	0	246.218	1.740	40	10		BDCBRN
O=C1C(=C2CCCC2)SC(=S)N1CO	ZINC000040541596	342971753	/nfs/dbraw/zinc/97/17/53/342971753.db2.gz	GJMGETAHFVRNQC-UHFFFAOYSA-N	0	0	229.326	1.625	40	10		BDCBRN
Cn1ccc(NCc2ccccc2O)n1	ZINC000020352745	342982832	/nfs/dbraw/zinc/98/28/32/342982832.db2.gz	WLGWOJCKVXIUNI-UHFFFAOYSA-N	0	0	203.245	1.738	40	10		BDCBRN
CC(=O)NCCCOc1ccc(N)cc1	ZINC000001750812	188159415	/nfs/dbraw/zinc/15/94/15/188159415.db2.gz	IFSAFCKHSSRFCX-UHFFFAOYSA-N	0	0	208.261	1.174	40	10		BDCBRN
Cn1cc(NCc2ccc(O)cc2O)cn1	ZINC000020352781	357339490	/nfs/dbraw/zinc/33/94/90/357339490.db2.gz	ACVYEIXCEUKVJY-UHFFFAOYSA-N	0	0	219.244	1.443	40	10		BDCBRN
O=c1ccc2c(o1)C(=O)c1occc1C2=O	ZINC000001593954	182847232	/nfs/dbraw/zinc/84/72/32/182847232.db2.gz	HKQPXEAYQPNPHV-UHFFFAOYSA-N	0	0	216.148	1.008	40	10	biogenic,in-vitro	BDCBRN
O=C1NC(=S)SC1=CNc1nccs1	ZINC000012176818	384309248	/nfs/dbraw/zinc/30/92/48/384309248.db2.gz	PBHOTZPGRRGOKR-ARJAWSKDSA-N	0	0	243.338	1.544	40	10		BDCBRN
COC(=O)[C@@H]1CCCN1c1ccc(N)cc1	ZINC000118660079	384488377	/nfs/dbraw/zinc/48/83/77/384488377.db2.gz	UVYAMFCSPVRORS-NSHDSACASA-N	0	0	220.272	1.411	40	10		BDCBRN
CN(C)C(=O)[C@H]1CCCN1c1ccc(N)cc1	ZINC000036132157	384918001	/nfs/dbraw/zinc/91/80/01/384918001.db2.gz	JBOINVRMADICHV-GFCCVEGCSA-N	0	0	233.315	1.326	40	10		BDCBRN
CC/C=C(\C(N)=O)C1=NC(=O)/C(=C/CC)S1	ZINC000005385053	385028469	/nfs/dbraw/zinc/02/84/69/385028469.db2.gz	PQCKCPYZIJPBMO-YMBWGVAGSA-N	0	0	238.312	1.774	40	10		BDCBRN
O=C1c2ccccc2C(=O)[C@@]23O[C@@]12[C@H]1C=C[C@@H]3C1	ZINC000045070944	385239790	/nfs/dbraw/zinc/23/97/90/385239790.db2.gz	LMLDBOKXWROXSX-NWQDQBDJSA-N	0	0	238.242	1.779	40	10		BDCBRN
CC[NH2+]Cc1cc(C(=O)OC)ccc1[O-]	ZINC000096530241	170124552	/nfs/dbraw/zinc/12/45/52/170124552.db2.gz	IKLXPGZZXJZWCA-UHFFFAOYSA-N	0	0	209.245	1.288	40	10		BDCBRN
COc1nn(C)cc1NCc1ccc(O)cc1O	ZINC000256050014	175415918	/nfs/dbraw/zinc/41/59/18/175415918.db2.gz	CHVNCVVTTLDVHM-UHFFFAOYSA-N	0	0	249.270	1.452	40	10		BDCBRN
O=c1[nH]c2c(s1)[C@H](c1ccccc1O)NN2	ZINC000005584265	342766780	/nfs/dbraw/zinc/76/67/80/342766780.db2.gz	FLCBABJHCZJJCI-JGVFFNPUSA-N	0	0	235.268	1.175	40	10		BDCBRN
CC(C)CN(C)N=Nc1nc[nH]c1C(N)=O	ZINC000018115004	342931758	/nfs/dbraw/zinc/93/17/58/342931758.db2.gz	OMSNHZZGDKCVAY-BUHFOSPRSA-N	0	0	224.268	1.095	40	10		BDCBRN
Nc1ccc(N2CC[C@](O)(C(F)(F)F)C2)cc1	ZINC000380226631	343796319	/nfs/dbraw/zinc/79/63/19/343796319.db2.gz	XADILDHWWNFSML-SNVBAGLBSA-N	0	0	246.232	1.772	40	10		BDCBRN
Oc1ccc(I)cc1O	ZINC000096102508	183274911	/nfs/dbraw/zinc/27/49/11/183274911.db2.gz	GEQUYGQAOAAGGO-UHFFFAOYSA-N	0	0	236.008	1.702	40	10		BDCBRN
COC(=O)c1cccn1-c1ccc(N)cc1	ZINC000144641849	384439753	/nfs/dbraw/zinc/43/97/53/384439753.db2.gz	KPPPBWCKSOSENY-UHFFFAOYSA-N	0	0	216.240	1.846	40	10		BDCBRN
CN(C)c1ccc(CNN)c2ccccc21	ZINC000089211678	385193619	/nfs/dbraw/zinc/19/36/19/385193619.db2.gz	FYWQXZKODACSPD-UHFFFAOYSA-N	0	0	215.300	1.869	40	10		BDCBRN
Cc1cc(=O)[nH]c(Cc2ccc(N)cc2)n1	ZINC000225008215	386163271	/nfs/dbraw/zinc/16/32/71/386163271.db2.gz	ZPBSGZZWTVSGNI-UHFFFAOYSA-N	0	0	215.256	1.251	40	10		BDCBRN
O=[N+]([O-])/C=C/c1ccc(N2CCOCC2)cc1	ZINC000000468550	132313704	/nfs/dbraw/zinc/31/37/04/132313704.db2.gz	ZITKWBFZKRKXQY-AATRIKPKSA-N	0	0	234.255	1.771	40	10		BDCBRN
CC1=NN(c2ccccc2)C(=O)/C1=C\CCO	ZINC000100148437	168135227	/nfs/dbraw/zinc/13/52/27/168135227.db2.gz	XOXOHKIDGHBCEM-WQLSENKSSA-N	0	0	230.267	1.718	40	10		BDCBRN
CCOC(=O)C(C)(C)Oc1ccc(N)cc1	ZINC000035246680	170188376	/nfs/dbraw/zinc/18/83/76/170188376.db2.gz	DTDFMMOVVFVLMZ-UHFFFAOYSA-N	0	0	223.272	1.989	40	10		BDCBRN
Nc1ccc(OCc2ncccn2)cc1	ZINC000054458129	487828117	/nfs/dbraw/zinc/82/81/17/487828117.db2.gz	FSGVYLPZKJIVSK-UHFFFAOYSA-N	0	0	201.229	1.638	40	10		BDCBRN
COc1ccc(N2C[C@@H](C)O[C@@H](C)C2)c(N)c1	ZINC000157709374	536708466	/nfs/dbraw/zinc/70/84/66/536708466.db2.gz	NXDHJPXBKCRPOZ-AOOOYVTPSA-N	0	0	236.315	1.891	40	10		BDCBRN
CC(C)CNC(=O)COc1ccc(N)cc1	ZINC000009239347	342810964	/nfs/dbraw/zinc/81/09/64/342810964.db2.gz	MQJWZUJBUUYBOH-UHFFFAOYSA-N	0	0	222.288	1.420	40	10		BDCBRN
Nc1ccc(CCC(=O)NC[C@@H]2CCCO2)cc1	ZINC000020186530	342975279	/nfs/dbraw/zinc/97/52/79/342975279.db2.gz	RLZPBQCYKVKICM-ZDUSSCGKSA-N	0	0	248.326	1.497	40	10		BDCBRN
O=C1NC(=S)S/C1=C\N1CCCCC1	ZINC000141660724	345849355	/nfs/dbraw/zinc/84/93/55/345849355.db2.gz	WBEZSHQFKUGFMW-SREVYHEPSA-N	0	0	228.342	1.462	40	10		BDCBRN
CCNC=C1C(=O)N(c2ccccc2)N=C1C	ZINC000206362370	368404681	/nfs/dbraw/zinc/40/46/81/368404681.db2.gz	LROWRTHCNPYDDK-XFXZXTDPSA-N	0	0	229.283	1.903	40	10		BDCBRN
COc1ccc2c(c1O)CN(C(C)=O)CC2	ZINC000003847357	175222141	/nfs/dbraw/zinc/22/21/41/175222141.db2.gz	SITIZBMFNXQLOX-UHFFFAOYSA-N	0	0	221.256	1.305	40	10		BDCBRN
C[C@@H](NN)c1cc(Br)ccc1O	ZINC000199537526	525569075	/nfs/dbraw/zinc/56/90/75/525569075.db2.gz	AVTXPYIZPHFTBN-RXMQYKEDSA-N	0	0	231.093	1.679	40	10		BDCBRN
Cc1cc(CO)c(C)n1-c1ccc(C(N)=O)cc1	ZINC000008701697	178045479	/nfs/dbraw/zinc/04/54/79/178045479.db2.gz	OSSUMEATUOFGKG-UHFFFAOYSA-N	0	0	244.294	1.685	40	10		BDCBRN
COC(=O)Cc1nnc2ccc(Cl)cc2n1	ZINC000016189867	342907960	/nfs/dbraw/zinc/90/79/60/342907960.db2.gz	PMUFKZLOLJYCFU-UHFFFAOYSA-N	0	0	237.646	1.394	40	10		BDCBRN
Nc1ccc(CCC(=O)NC[C@H]2CCCO2)cc1	ZINC000020186532	342975019	/nfs/dbraw/zinc/97/50/19/342975019.db2.gz	RLZPBQCYKVKICM-CYBMUJFWSA-N	0	0	248.326	1.497	40	10		BDCBRN
C[NH+](C)Cc1c([O-])cc(F)c(F)c1F	ZINC000002540352	357337407	/nfs/dbraw/zinc/33/74/07/357337407.db2.gz	MPHZDBWEYMJVTK-UHFFFAOYSA-N	0	0	205.179	1.871	40	10		BDCBRN
Cn1ccc(NCc2ccc(O)cc2O)n1	ZINC000020352779	357339926	/nfs/dbraw/zinc/33/99/26/357339926.db2.gz	KVOAVSJNKCUBJG-UHFFFAOYSA-N	0	0	219.244	1.443	40	10		BDCBRN
NNCc1cc(Cl)c2cccnc2c1O	ZINC000019169140	181517904	/nfs/dbraw/zinc/51/79/04/181517904.db2.gz	LYBKAFWCHFQWPJ-UHFFFAOYSA-N	0	0	223.663	1.557	40	10		BDCBRN
O=C(Cc1nnc2ccccc2n1)N1CCCC1	ZINC000016545236	182061528	/nfs/dbraw/zinc/06/15/28/182061528.db2.gz	LLLRKCQWJHQSKV-UHFFFAOYSA-N	0	0	242.282	1.190	40	10		BDCBRN
OCc1cc(O)c(O)c(Br)c1	ZINC000002573858	183161178	/nfs/dbraw/zinc/16/11/78/183161178.db2.gz	VKMNUQABTPJNTP-UHFFFAOYSA-N	0	0	219.034	1.353	40	10		BDCBRN
Oc1cc2c(cc1O)[C@@H](c1ccccn1)NCC2	ZINC000003703131	183262659	/nfs/dbraw/zinc/26/26/59/183262659.db2.gz	SUYCURKUDLDFOG-AWEZNQCLSA-N	0	0	242.278	1.728	40	10		BDCBRN
CCOCCOC(=O)Cc1ccc(N)cc1	ZINC000041043724	384175381	/nfs/dbraw/zinc/17/53/81/384175381.db2.gz	KQVWFGDANRZDLJ-UHFFFAOYSA-N	0	0	223.272	1.391	40	10		BDCBRN
[NH3+][C@@H](C(=O)[O-])c1ccc(N2CCCC2)cc1	ZINC000089223442	384469267	/nfs/dbraw/zinc/46/92/67/384469267.db2.gz	RTKPXWNGEYBJTF-LLVKDONJSA-N	0	0	220.272	1.371	40	10		BDCBRN
CC(C)(C)NC=C1C(=O)OC(C)(C)OC1=O	ZINC000100361451	384636130	/nfs/dbraw/zinc/63/61/30/384636130.db2.gz	IBVULAHGUPPRDR-UHFFFAOYSA-N	0	0	227.260	1.095	40	10		BDCBRN
CCCCN(C)N=Nc1n[nH]cc1C(=O)OC	ZINC000104096330	384800028	/nfs/dbraw/zinc/80/00/28/384800028.db2.gz	LNTUQGRLBQKYTA-YPKPFQOOSA-N	0	0	239.279	1.927	40	10		BDCBRN
CC(=O)N[C@@H](C)c1ccc(N(C)C)cc1	ZINC000075824248	388661962	/nfs/dbraw/zinc/66/19/62/388661962.db2.gz	FLNOGNVLLYIJMX-VIFPVBQESA-N	0	0	206.289	1.950	40	10		BDCBRN
CCOC(=O)C(=CO)NC(=O)c1ccccc1	ZINC000104261376	170180078	/nfs/dbraw/zinc/18/00/78/170180078.db2.gz	ORZMQZRBRRYWDI-CSKARUKUSA-N	0	0	235.239	1.379	40	10		BDCBRN
CCOC(=O)Cc1nnc2ccccc2n1	ZINC000001853872	170236602	/nfs/dbraw/zinc/23/66/02/170236602.db2.gz	MWAVYFFYPQEWLY-UHFFFAOYSA-N	0	0	217.228	1.130	40	10		BDCBRN
COc1ccc(/N=N\c2c(N)n[nH]c2N)cc1	ZINC000100349967	175050753	/nfs/dbraw/zinc/05/07/53/175050753.db2.gz	QNRNTYHAOBVOKW-YPKPFQOOSA-N	0	0	232.247	1.998	40	10		BDCBRN
Cc1cc(O)c([C@@H](C)NN)cc1Cl	ZINC000199537561	525326087	/nfs/dbraw/zinc/32/60/87/525326087.db2.gz	IIHQXZHCGNUICN-ZCFIWIBFSA-N	0	0	200.669	1.878	40	10		BDCBRN
Cc1ccc([C@]2(C([O-])=C[N+]#N)OC2(C)C)cc1	ZINC000008655395	342801625	/nfs/dbraw/zinc/80/16/25/342801625.db2.gz	HRBWQHQPSFMRDW-CYBMUJFWSA-N	0	0	230.267	1.869	40	10		BDCBRN
Nc1ccc(CC(=O)NC[C@@H]2CCCO2)cc1	ZINC000020154964	342972564	/nfs/dbraw/zinc/97/25/64/342972564.db2.gz	DCGZOKPWIMAGFF-LBPRGKRZSA-N	0	0	234.299	1.107	40	10		BDCBRN
Nc1nc(-c2ccc(O)c(O)c2O)cs1	ZINC000032501312	343236634	/nfs/dbraw/zinc/23/66/34/343236634.db2.gz	NMGHLNVCVLGBNC-UHFFFAOYSA-N	0	0	224.241	1.509	40	10		BDCBRN
CCN(C=C1SC(=S)NC1=O)CC	ZINC000017045398	343586047	/nfs/dbraw/zinc/58/60/47/343586047.db2.gz	LHZQIMNHAAOMML-WAYWQWQTSA-N	0	0	216.331	1.318	40	10		BDCBRN
CNC(=O)c1ccccc1/N=N/N(C)C	ZINC000018188825	188280718	/nfs/dbraw/zinc/28/07/18/188280718.db2.gz	XJWOPZMELRLUSH-OUKQBFOZSA-N	0	0	206.249	1.607	40	10		BDCBRN
CC(C)Cc1cc(C=S(C)(C)=O)ncn1	ZINC000218795643	188355830	/nfs/dbraw/zinc/35/58/30/188355830.db2.gz	CNJXABGARWITBE-UHFFFAOYSA-N	0	0	226.345	1.369	40	10		BDCBRN
Nc1n[nH]c(N)c1N=Nc1ccc(O)cc1	ZINC000027647213	181336094	/nfs/dbraw/zinc/33/60/94/181336094.db2.gz	VYXYSBWLRUYCPP-XBFWFABISA-N	0	0	218.220	1.354	40	10	in-vitro	BDCBRN
NC1=NC(=O)C(=Cc2ccccc2O)S1	ZINC000005583225	181338137	/nfs/dbraw/zinc/33/81/37/181338137.db2.gz	XZFSORSNUODNAM-VMPITWQZSA-N	0	0	220.253	1.321	40	10		BDCBRN
O=C(Nc1cc(=O)n(-c2ccccc2)[nH]1)C1CC1	ZINC000006475500	182093662	/nfs/dbraw/zinc/09/36/62/182093662.db2.gz	LQTZFCMLEMHVOP-UHFFFAOYSA-N	0	0	243.266	1.263	40	10		BDCBRN
CC(C)c1n[nH]c(C(N)=O)c1N=NN(C)C	ZINC000104119231	384803813	/nfs/dbraw/zinc/80/38/13/384803813.db2.gz	CZBJUVCJXXZKSJ-YPKPFQOOSA-N	0	0	224.268	1.192	40	10		BDCBRN
COc1ccc(N2CCOCC2)cc1[N+](=O)[O-]	ZINC000085223512	384928005	/nfs/dbraw/zinc/92/80/05/384928005.db2.gz	RUASRJAQVAMJLA-UHFFFAOYSA-N	0	0	238.243	1.440	40	10		BDCBRN
Cc1nc(SCc2ccc(N)cc2)n[nH]1	ZINC000020396305	385514872	/nfs/dbraw/zinc/51/48/72/385514872.db2.gz	GQBHVTKSJYHVFW-UHFFFAOYSA-N	0	0	220.301	1.988	40	10		BDCBRN
Nc1ccc(C[C@H]2CNC(=O)OC2)cc1	ZINC000218684827	386352132	/nfs/dbraw/zinc/35/21/32/386352132.db2.gz	PSKACXIPWDSHAQ-VIFPVBQESA-N	0	0	206.245	1.167	40	10		BDCBRN
CCCc1cc(C=S(C)(C)=O)ncn1	ZINC000218795545	388392421	/nfs/dbraw/zinc/39/24/21/388392421.db2.gz	FPOBUUJEQZNLTH-UHFFFAOYSA-N	0	0	212.318	1.123	40	10		BDCBRN
Cn1ccc(COc2ccc(N)cc2)n1	ZINC000072209540	397832908	/nfs/dbraw/zinc/83/29/08/397832908.db2.gz	FMALOUGEOMDRFJ-UHFFFAOYSA-N	0	0	203.245	1.581	40	10		BDCBRN
CCNC(=O)c1ccccc1/N=N/N(C)C	ZINC000017836464	170103509	/nfs/dbraw/zinc/10/35/09/170103509.db2.gz	JTFMTTMATJZIGO-BUHFOSPRSA-N	0	0	220.276	1.997	40	10		BDCBRN
COc1ccc(C(N)=O)cc1/N=N/N(C)C	ZINC000017919113	175069908	/nfs/dbraw/zinc/06/99/08/175069908.db2.gz	DGNRILCIMHRIOR-OUKQBFOZSA-N	0	0	222.248	1.354	40	10		BDCBRN
C[C@H]1CCCN(C(=O)COc2ccc(N)cc2)C1	ZINC000020155121	177092235	/nfs/dbraw/zinc/09/22/35/177092235.db2.gz	QXWZVZRAOHETDD-NSHDSACASA-N	0	0	248.326	1.906	40	10		BDCBRN
C[C@H]1CN=C(c2ccc(O)c(O)c2)S1	ZINC000104153749	177282089	/nfs/dbraw/zinc/28/20/89/177282089.db2.gz	SCHWHYOBBXKCMG-LURJTMIESA-N	0	0	209.270	1.980	40	10		BDCBRN
CN(C)c1ccc([C@@H](O)Nc2ncccn2)cc1	ZINC000005328682	348752447	/nfs/dbraw/zinc/75/24/47/348752447.db2.gz	IMGKCHWAEQETQY-GFCCVEGCSA-N	0	0	244.298	1.646	40	10		BDCBRN
CC(=O)n1nc2c(c1C)C(=O)C(=O)C(C)(C)C2	ZINC000005792691	188278016	/nfs/dbraw/zinc/27/80/16/188278016.db2.gz	NIAZARWSKXRJGB-UHFFFAOYSA-N	0	0	234.255	1.186	40	10		BDCBRN
CCn1nccc1C(=O)Nc1ccc(N)cc1	ZINC000002786399	353477749	/nfs/dbraw/zinc/47/77/49/353477749.db2.gz	WHDYJRPIDRNQLQ-UHFFFAOYSA-N	0	0	230.271	1.738	40	10		BDCBRN
CCS(=O)(=O)Nc1ccc(O)c(Cl)c1	ZINC000003074344	371864010	/nfs/dbraw/zinc/86/40/10/371864010.db2.gz	HMSLEFGWKOUVEN-UHFFFAOYSA-N	0	0	235.692	1.807	40	10		BDCBRN
O=[N+]([O-])c1cnc(Sc2ccncn2)s1	ZINC000001570386	182958932	/nfs/dbraw/zinc/95/89/32/182958932.db2.gz	SPNKLYOUOJJHBK-UHFFFAOYSA-N	0	0	240.269	1.993	40	10		BDCBRN
CC1=NN2C(=O)C(c3ccccc3)=S=C2S1	ZINC000409415729	384269159	/nfs/dbraw/zinc/26/91/59/384269159.db2.gz	JMJZYWDLJHETHE-UHFFFAOYSA-N	0	0	248.332	1.950	40	10		BDCBRN
Cc1n[nH]c(C)c1/N=N\N1CCOCC1	ZINC000102120241	384699049	/nfs/dbraw/zinc/69/90/49/384699049.db2.gz	DMWBLHGWGCMSSP-SEYXRHQNSA-N	0	0	209.253	1.357	40	10		BDCBRN
Nc1nc(=O)c(NN=C2C=CC(=O)C=C2)c(N)[nH]1	ZINC000104261972	384819295	/nfs/dbraw/zinc/81/92/95/384819295.db2.gz	SIFYQNPDFARNSH-NXVVXOECSA-N	0	0	246.230	1.468	40	10		BDCBRN
COC(=O)c1n[nH]c(C(C)C)c1N=NN(C)C	ZINC000104119190	384803585	/nfs/dbraw/zinc/80/35/85/384803585.db2.gz	JRZJIRHQQNYGSS-YPKPFQOOSA-N	0	0	239.279	1.880	40	10		BDCBRN
Nc1ccc(N2CCCC[C@@H]2CO)cc1	ZINC000058641173	132368506	/nfs/dbraw/zinc/36/85/06/132368506.db2.gz	VVLRASGCTQMFFU-GFCCVEGCSA-N	0	0	206.289	1.620	40	10		BDCBRN
CCO/C=C1/SC(=S)N(C)C1=O	ZINC000002044108	170179576	/nfs/dbraw/zinc/17/95/76/170179576.db2.gz	WUNAISWDRMFJMY-SNAWJCMRSA-N	0	0	203.288	1.354	40	10		BDCBRN
CN(C)C(=O)[C@@]12CC[C@@](C)(C(=O)C1=O)C2(C)C	ZINC000036644017	172385224	/nfs/dbraw/zinc/38/52/24/172385224.db2.gz	CGLPZKCORWVQRG-QWHCGFSZSA-N	0	0	237.299	1.039	40	10		BDCBRN
C[C@H](NN)c1cc(Br)ccc1O	ZINC000199537513	525497489	/nfs/dbraw/zinc/49/74/89/525497489.db2.gz	AVTXPYIZPHFTBN-YFKPBYRVSA-N	0	0	231.093	1.679	40	10		BDCBRN
Cc1cc(N(C)C)ccc1[C@@H]([NH3+])C(=O)[O-]	ZINC000199809547	178097203	/nfs/dbraw/zinc/09/72/03/178097203.db2.gz	DWWZZVOXIHISMP-SNVBAGLBSA-N	0	0	208.261	1.145	40	10		BDCBRN
Cc1ccc(C)n1-c1ccc(OCC(N)=O)cc1	ZINC000001608456	342705717	/nfs/dbraw/zinc/70/57/17/342705717.db2.gz	ANWHGWUKRRFXBQ-UHFFFAOYSA-N	0	0	244.294	1.958	40	10		BDCBRN
CC(=O)NCCCCOc1ccc(N)cc1	ZINC000001750793	342712060	/nfs/dbraw/zinc/71/20/60/342712060.db2.gz	ZGRYVCUSDHAELL-UHFFFAOYSA-N	0	0	222.288	1.564	40	10		BDCBRN
CC1(C)O[C@@]1(C([O-])=C[N+]#N)c1ccccc1	ZINC000008655393	342801759	/nfs/dbraw/zinc/80/17/59/342801759.db2.gz	AQKKPKBPKDHCHF-GFCCVEGCSA-N	0	0	216.240	1.560	40	10		BDCBRN
CN(C)c1ccc([C@@H]2NNC(=S)S2)cc1	ZINC000000114510	344460509	/nfs/dbraw/zinc/46/05/09/344460509.db2.gz	DTBZIQGOUGFDHF-SECBINFHSA-N	0	0	239.369	1.877	40	10		BDCBRN
Nc1ccc(CC(=S)N2CCOCC2)cc1	ZINC000001608895	346460025	/nfs/dbraw/zinc/46/00/25/346460025.db2.gz	NAWXEJPTUWVONP-UHFFFAOYSA-N	0	0	236.340	1.471	40	10		BDCBRN
c1cc(N2CCCC2)ccc1CNc1nn[nH]n1	ZINC000008418802	346677620	/nfs/dbraw/zinc/67/76/20/346677620.db2.gz	ROABXEPSDKQOLL-UHFFFAOYSA-N	0	0	244.302	1.412	40	10		BDCBRN
C[NH+](C)Cc1cc(C=O)cc(C[NH+](C)C)c1[O-]	ZINC000001645481	188274463	/nfs/dbraw/zinc/27/44/63/188274463.db2.gz	SBQUEJATYBSFNE-UHFFFAOYSA-N	0	0	236.315	1.328	40	10		BDCBRN
NNc1ccc2c(c1)C(=O)c1ccccc1C2=O	ZINC000006576270	181518903	/nfs/dbraw/zinc/51/89/03/181518903.db2.gz	KHHOJRZXBARJGS-UHFFFAOYSA-N	0	0	238.246	1.748	40	10		BDCBRN
O=C([O-])C1CC[NH+](Cc2ccccc2O)CC1	ZINC000004673003	182429277	/nfs/dbraw/zinc/42/92/77/182429277.db2.gz	XWYXZFZGKYUWRQ-UHFFFAOYSA-N	0	0	235.283	1.689	40	10		BDCBRN
O=C1CCC(=O)c2c(=O)c3c[nH]ccc-3c(O)c21	ZINC000012953080	182723268	/nfs/dbraw/zinc/72/32/68/182723268.db2.gz	HLBOQAGQMVEOJQ-UHFFFAOYSA-N	0	0	243.218	1.805	40	10		BDCBRN
OCCn1ccc(NCc2ccccc2O)n1	ZINC000256052926	183102812	/nfs/dbraw/zinc/10/28/12/183102812.db2.gz	PFGOPTABCNJBRO-UHFFFAOYSA-N	0	0	233.271	1.193	40	10		BDCBRN
Oc1ccc(Br)c(O)c1O	ZINC000033861528	183267683	/nfs/dbraw/zinc/26/76/83/183267683.db2.gz	TYRFQQZIVRBJAK-UHFFFAOYSA-N	0	0	205.007	1.566	40	10	in-vitro	BDCBRN
[O-][n+]1ccc(/N=N/c2cc[n+]([O-])cc2)cc1	ZINC000018155377	183318666	/nfs/dbraw/zinc/31/86/66/183318666.db2.gz	YBOCAQWZUPHKGJ-VAWYXSNFSA-N	0	0	216.200	1.369	40	10		BDCBRN
O=C1CCN[C@@H](c2c(O)ccc3ccccc32)N1	ZINC000408736786	384215084	/nfs/dbraw/zinc/21/50/84/384215084.db2.gz	HZJYAAPOIGJAPV-CQSZACIVSA-N	0	0	242.278	1.654	40	10		BDCBRN
[NH3+][C@H](C(=O)[O-])c1ccc(N2CCCC2)cc1	ZINC000072196284	384454796	/nfs/dbraw/zinc/45/47/96/384454796.db2.gz	RTKPXWNGEYBJTF-NSHDSACASA-N	0	0	220.272	1.371	40	10		BDCBRN
CNC(=O)c1ccccc1/N=N\N(C)C	ZINC000104189529	384809706	/nfs/dbraw/zinc/80/97/06/384809706.db2.gz	XJWOPZMELRLUSH-SEYXRHQNSA-N	0	0	206.249	1.607	40	10		BDCBRN
CN(N=Nc1nc[nH]c1C(N)=O)C(C)(C)C	ZINC000104150360	172292030	/nfs/dbraw/zinc/29/20/30/172292030.db2.gz	AAJDSRGHNWBKQN-YPKPFQOOSA-N	0	0	224.268	1.238	40	10		BDCBRN
O=C1N=C(Oc2ccccc2)SC1=O	ZINC000001568197	342703455	/nfs/dbraw/zinc/70/34/55/342703455.db2.gz	URDJESGXEAGWDY-UHFFFAOYSA-N	0	0	207.210	1.221	40	10		BDCBRN
N#[N+][N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000004921642	342754505	/nfs/dbraw/zinc/75/45/05/342754505.db2.gz	HBZGKOVPGJULGC-UHFFFAOYSA-N	0	0	228.189	1.594	40	10		BDCBRN
CN1C(=O)NC(=N)/C(=C\c2ccccc2)C1=O	ZINC000016188910	342907969	/nfs/dbraw/zinc/90/79/69/342907969.db2.gz	MHRDCWQUNSHTSV-VQHVLOKHSA-N	0	0	229.239	1.229	40	10		BDCBRN
CONC(=O)c1ccccc1/N=N/N(C)C	ZINC000018083511	342931423	/nfs/dbraw/zinc/93/14/23/342931423.db2.gz	HAKPPHGNXHAIBW-ACCUITESSA-N	0	0	222.248	1.538	40	10		BDCBRN
Nc1ccc(CC(=O)NC2CCCC2)cc1	ZINC000020154961	347517564	/nfs/dbraw/zinc/51/75/64/347517564.db2.gz	VEYFMTLLVNDRFD-UHFFFAOYSA-N	0	0	218.300	1.870	40	10		BDCBRN
Cn1cccc1C=C1SC(=S)NC1=O	ZINC000001899763	353445551	/nfs/dbraw/zinc/44/55/51/353445551.db2.gz	XGKKCKXHCWLNFT-FNORWQNLSA-N	0	0	224.310	1.925	40	10		BDCBRN
Nc1ccc(CN2CCCCC2=O)cc1	ZINC000004245358	357337867	/nfs/dbraw/zinc/33/78/67/357337867.db2.gz	ANNJOSFXNLDQDH-UHFFFAOYSA-N	0	0	204.273	1.781	40	10		BDCBRN
Nc1n[nH]c(N)c1NN=C1C=CC(=O)C=C1	ZINC000100035856	181773477	/nfs/dbraw/zinc/77/34/77/181773477.db2.gz	AYZRKFOEZQBUEA-OUKQBFOZSA-N	0	0	218.220	1.695	40	10	in-vivo	BDCBRN
N#[N+]C=C([O-])[C@H]1OC12C1CC3CC(C1)CC2C3	ZINC000008655396	183317935	/nfs/dbraw/zinc/31/79/35/183317935.db2.gz	HCORTBMYFICEQO-SUUBTVFYSA-N	0	0	232.283	1.450	40	10		BDCBRN
Nc1sccc1C(=O)c1cccnc1	ZINC000075491439	384268907	/nfs/dbraw/zinc/26/89/07/384268907.db2.gz	CAHNBJDMIGTRNP-UHFFFAOYSA-N	0	0	204.254	1.956	40	10		BDCBRN
O=C1c2ccccc2C(=O)c2c(O)cc(O)cc21	ZINC000013481200	384362642	/nfs/dbraw/zinc/36/26/42/384362642.db2.gz	WPWWKBNOXTZDQJ-UHFFFAOYSA-N	0	0	240.214	1.873	40	10	endogenous,in-man	BDCBRN
CCCc1cc(C=S(C)(C)=O)nc(C)n1	ZINC000218794542	388391640	/nfs/dbraw/zinc/39/16/40/388391640.db2.gz	SDFYFDXKPNQVCA-UHFFFAOYSA-N	0	0	226.345	1.432	40	10		BDCBRN
COC(=O)C[C@H]1SC(=S)N(C(C)C)C1=O	ZINC000219780884	398105421	/nfs/dbraw/zinc/10/54/21/398105421.db2.gz	QPUDCJVDKGMMNW-ZCFIWIBFSA-N	0	0	247.341	1.187	40	10		BDCBRN
CC(N)=C1C(C)=NN(c2ccccc2)C1=O	ZINC000017917235	168134911	/nfs/dbraw/zinc/13/49/11/168134911.db2.gz	FRHOPYOVAJCEMC-DHZHZOJOSA-N	0	0	215.256	1.642	40	10		BDCBRN
C[C@@H]1CN=C(c2ccc(O)c(O)c2)S1	ZINC000104153745	176324567	/nfs/dbraw/zinc/32/45/67/176324567.db2.gz	SCHWHYOBBXKCMG-ZCFIWIBFSA-N	0	0	209.270	1.980	40	10		BDCBRN
CCc1ccccc1N1N=C(C)C(=CN)C1=O	ZINC000104238369	491128159	/nfs/dbraw/zinc/12/81/59/491128159.db2.gz	HNTBGWJYSFMVAR-FLIBITNWSA-N	0	0	229.283	1.814	40	10		BDCBRN
Cc1cc(O)c([C@H](C)NN)cc1Cl	ZINC000199537578	525324628	/nfs/dbraw/zinc/32/46/28/525324628.db2.gz	IIHQXZHCGNUICN-LURJTMIESA-N	0	0	200.669	1.878	40	10		BDCBRN
Nc1nc(=O)c(NN=C2C=CC(=O)C=C2)c(N)[nH]1	ZINC000016051240	342905174	/nfs/dbraw/zinc/90/51/74/342905174.db2.gz	SIFYQNPDFARNSH-FOCLMDBBSA-N	0	0	246.230	1.468	40	10		BDCBRN
CON(C)/N=N/c1ccc(C(N)=O)cc1	ZINC000017751122	342927660	/nfs/dbraw/zinc/92/76/60/342927660.db2.gz	SPSLUUKCFZCZHI-VAWYXSNFSA-N	0	0	208.221	1.277	40	10		BDCBRN
Cc1ccc(CN2CCOCC2)c(O)c1	ZINC000031647991	343221988	/nfs/dbraw/zinc/22/19/88/343221988.db2.gz	NQDVYJAUXHJMKM-UHFFFAOYSA-N	0	0	207.273	1.533	40	10		BDCBRN
CCc1nc(COc2ccc(N)cc2)no1	ZINC000049335842	343596179	/nfs/dbraw/zinc/59/61/79/343596179.db2.gz	CSGUUMOZTJEMPY-UHFFFAOYSA-N	0	0	219.244	1.793	40	10		BDCBRN
C=CC(=O)NC1(Cl)C(=O)c2ccccc2C1=O	ZINC000256051287	344145037	/nfs/dbraw/zinc/14/50/37/344145037.db2.gz	INTGAMKUUBESRV-UHFFFAOYSA-N	0	0	249.653	1.303	40	10		BDCBRN
COC(=O)C1=C(C)NC(=O)/C1=C\c1ccco1	ZINC000004833067	346609404	/nfs/dbraw/zinc/60/94/04/346609404.db2.gz	BDBMRIPVHSVQIY-TWGQIWQCSA-N	0	0	233.223	1.240	40	10		BDCBRN
[NH3+][C@H](CC(=O)[O-])c1ccc(N2CCCC2)cc1	ZINC000044220162	181611741	/nfs/dbraw/zinc/61/17/41/181611741.db2.gz	KHNJCBTXZJYHOR-GFCCVEGCSA-N	0	0	234.299	1.761	40	10		BDCBRN
CC(C)(C)NC(=O)COc1ccc(N)cc1	ZINC000020155110	166616311	/nfs/dbraw/zinc/61/63/11/166616311.db2.gz	DEUBKKYVKMCLLU-UHFFFAOYSA-N	0	0	222.288	1.562	40	10		BDCBRN
CCOc1ccc(N2CC[C@H](O)C2)cc1	ZINC000072206492	385057607	/nfs/dbraw/zinc/05/76/07/385057607.db2.gz	CFGHERCRLKYURJ-NSHDSACASA-N	0	0	207.273	1.656	40	10		BDCBRN
Cc1cc(=O)[nH]c(COc2ccc(N)cc2)n1	ZINC000226103463	386238009	/nfs/dbraw/zinc/23/80/09/386238009.db2.gz	LRUYQXSFXVQWEI-UHFFFAOYSA-N	0	0	231.255	1.240	40	10		BDCBRN
C[NH+]1CCN(c2ccc(/C=C/C(=O)[O-])cc2)CC1	ZINC000020526943	132284423	/nfs/dbraw/zinc/28/44/23/132284423.db2.gz	CZAFCRAXLSUYPN-QPJJXVBHSA-N	0	0	246.310	1.536	40	10		BDCBRN
COC(=O)C[C@@H]1SC(=S)N(C(C)C)C1=O	ZINC000219780816	409661905	/nfs/dbraw/zinc/66/19/05/409661905.db2.gz	QPUDCJVDKGMMNW-LURJTMIESA-N	0	0	247.341	1.187	40	10		BDCBRN
CC[C@@H](C)NC(=O)COc1ccc(N)cc1	ZINC000020155106	170740588	/nfs/dbraw/zinc/74/05/88/170740588.db2.gz	NCMGOTFWHSORKN-SECBINFHSA-N	0	0	222.288	1.562	40	10		BDCBRN
COc1ccc(N2CCOCC2)c(C=O)c1	ZINC000008702890	491097279	/nfs/dbraw/zinc/09/72/79/491097279.db2.gz	HRCQXLOCTXITOF-UHFFFAOYSA-N	0	0	221.256	1.344	40	10		BDCBRN
Cc1cc(CO)c(C)n1-c1ccccn1	ZINC000008701632	178045715	/nfs/dbraw/zinc/04/57/15/178045715.db2.gz	HNFDMUSDYSDNRO-UHFFFAOYSA-N	0	0	202.257	1.981	40	10		BDCBRN
Nc1ccc(Oc2cccc(CO)c2)nc1	ZINC000043474719	538981190	/nfs/dbraw/zinc/98/11/90/538981190.db2.gz	DDGNLPVOLLYETC-UHFFFAOYSA-N	0	0	216.240	1.948	40	10		BDCBRN
CCCc1n[nH]c(C(N)=O)c1N=NN(C)C	ZINC000016932306	342917652	/nfs/dbraw/zinc/91/76/52/342917652.db2.gz	IIZWDQFXSNNCGH-BUHFOSPRSA-N	0	0	224.268	1.021	40	10		BDCBRN
Nc1ccc(OCC(=O)OCC(F)(F)F)cc1	ZINC000020155085	342972554	/nfs/dbraw/zinc/97/25/54/342972554.db2.gz	KLHZVWSWFYVMNR-UHFFFAOYSA-N	0	0	249.188	1.753	40	10		BDCBRN
CN(C)c1ccc(C2N(C)CCN2C)cc1	ZINC000019319204	188280839	/nfs/dbraw/zinc/28/08/39/188280839.db2.gz	KHHOTQAEURHKJZ-UHFFFAOYSA-N	0	0	219.332	1.628	40	10		BDCBRN
COC(=O)C([N+]#N)=C([O-])c1ccc(Cl)cc1	ZINC000004692007	384075166	/nfs/dbraw/zinc/07/51/66/384075166.db2.gz	SZRJQXSEDSNWCE-UHFFFAOYSA-N	0	0	238.630	1.367	40	10		BDCBRN
Cc1ccc([C@@]2(C([O-])=C[N+]#N)OC2(C)C)cc1	ZINC000005568121	384120701	/nfs/dbraw/zinc/12/07/01/384120701.db2.gz	HRBWQHQPSFMRDW-ZDUSSCGKSA-N	0	0	230.267	1.869	40	10		BDCBRN
Cc1ccc(C(=S)N2CCOCC2)o1	ZINC000005815094	384132038	/nfs/dbraw/zinc/13/20/38/384132038.db2.gz	KCVJISBXRZNEHY-UHFFFAOYSA-N	0	0	211.286	1.596	40	10		BDCBRN
CNC=C1C(=O)N(c2ccc(C)cc2)N=C1C	ZINC000100922800	384658382	/nfs/dbraw/zinc/65/83/82/384658382.db2.gz	HGUIABCTZGJERO-WQLSENKSSA-N	0	0	229.283	1.821	40	10		BDCBRN
O=C1c2cccnc2C(=O)c2c(O)ccc(O)c21	ZINC000001667973	388586985	/nfs/dbraw/zinc/58/69/85/388586985.db2.gz	AFDMGIUNNDWCBX-UHFFFAOYSA-N	0	0	241.202	1.268	40	10		BDCBRN
CC1=NN(C)C(=O)/C1=C\c1ccccc1	ZINC000196934406	397913166	/nfs/dbraw/zinc/91/31/66/397913166.db2.gz	SDEWMTUZYVVLLY-FLIBITNWSA-N	0	0	200.241	1.918	40	10		BDCBRN
CC(C)NC(=O)CCc1ccc(N)cc1	ZINC000020186503	167046572	/nfs/dbraw/zinc/04/65/72/167046572.db2.gz	IFVVVVGAJRRPDA-UHFFFAOYSA-N	0	0	206.289	1.726	40	10		BDCBRN
COC[C@@H](C)OC(=O)COc1ccc(N)cc1	ZINC000020155092	174463167	/nfs/dbraw/zinc/46/31/67/174463167.db2.gz	UKAVRWKGPYMVAY-SECBINFHSA-N	0	0	239.271	1.226	40	10		BDCBRN
COC[C@H](C)OC(=O)Cc1ccc(N)cc1	ZINC000020154906	174553586	/nfs/dbraw/zinc/55/35/86/174553586.db2.gz	WNAKAQFAQUGPBE-VIFPVBQESA-N	0	0	223.272	1.389	40	10		BDCBRN
COc1ccc(C(N)=O)cc1/N=N\N(C)C	ZINC000104193266	175070173	/nfs/dbraw/zinc/07/01/73/175070173.db2.gz	DGNRILCIMHRIOR-SEYXRHQNSA-N	0	0	222.248	1.354	40	10		BDCBRN
C[C@H](NN)c1ccc(N2CCOCC2)cc1	ZINC000228973041	525497887	/nfs/dbraw/zinc/49/78/87/525497887.db2.gz	VALIKTAWSKFHNE-JTQLQIEISA-N	0	0	221.304	1.048	40	10		BDCBRN
CCN(CC)N=Nc1c(C)n[nH]c1C(N)=O	ZINC000017950713	342930075	/nfs/dbraw/zinc/93/00/75/342930075.db2.gz	IQIPLPPRGBWFQI-BUHFOSPRSA-N	0	0	224.268	1.158	40	10		BDCBRN
O=C1C=CC(=NNc2cc(=O)[nH]c(=O)[nH]2)C=C1	ZINC000018156558	342932685	/nfs/dbraw/zinc/93/26/85/342932685.db2.gz	WFCXSZSLXQJFDD-YPKPFQOOSA-N	0	0	232.199	1.597	40	10	in-vitro	BDCBRN
Nc1ccc(CC(=O)NCc2ccccn2)cc1	ZINC000020185667	342975107	/nfs/dbraw/zinc/97/51/07/342975107.db2.gz	SMCLPYWPNCAWRP-UHFFFAOYSA-N	0	0	241.294	1.523	40	10		BDCBRN
Nc1ccc(CC(=O)Nc2cccnc2)cc1	ZINC000022144288	343042412	/nfs/dbraw/zinc/04/24/12/343042412.db2.gz	PDSBVPVFRUYTSE-UHFFFAOYSA-N	0	0	227.267	1.845	40	10		BDCBRN
CC(C)CNS(=O)(=O)Cc1ccc(N)cc1	ZINC000020552564	259403992	/nfs/dbraw/zinc/40/39/92/259403992.db2.gz	VWVLKVZTVPNUKM-UHFFFAOYSA-N	0	0	242.344	1.344	40	10		BDCBRN
N=C1NC(=O)/C(=C/c2ccc(O)c(O)c2)S1	ZINC000003029861	181206168	/nfs/dbraw/zinc/20/61/68/181206168.db2.gz	UEVUNOBBEYCBJU-YWEYNIOJSA-N	0	0	236.252	1.236	40	10		BDCBRN
CCC[NH2+]Cc1cc(C(=O)OC)ccc1[O-]	ZINC000096530247	169265886	/nfs/dbraw/zinc/26/58/86/169265886.db2.gz	RJIQYKANBRIVKS-UHFFFAOYSA-N	0	0	223.272	1.678	40	10		BDCBRN
N#[N+][N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000004921641	384088791	/nfs/dbraw/zinc/08/87/91/384088791.db2.gz	WGTKCHUGTQBBMR-UHFFFAOYSA-N	0	0	228.189	1.594	40	10		BDCBRN
C[C@H](NN)c1ccc(Br)cc1O	ZINC000199794645	384552255	/nfs/dbraw/zinc/55/22/55/384552255.db2.gz	MDFFJOQOZDFWGW-YFKPBYRVSA-N	0	0	231.093	1.679	40	10		BDCBRN
COC(=O)C(=NNc1ccccc1)C(C)=O	ZINC000104105453	384799326	/nfs/dbraw/zinc/79/93/26/384799326.db2.gz	NMEVLBPEHAMGJL-JBEXSADBSA-N	0	0	220.228	1.901	40	10		BDCBRN
CCN(CC)N=Nc1c(C)n[nH]c1C(N)=O	ZINC000104127832	384802444	/nfs/dbraw/zinc/80/24/44/384802444.db2.gz	IQIPLPPRGBWFQI-YPKPFQOOSA-N	0	0	224.268	1.158	40	10		BDCBRN
CCOc1ccc(N2CC[C@@H](O)C2)cc1	ZINC000072206494	385058095	/nfs/dbraw/zinc/05/80/95/385058095.db2.gz	CFGHERCRLKYURJ-LLVKDONJSA-N	0	0	207.273	1.656	40	10		BDCBRN
COC(=O)c1ccc([O-])c(C[NH2+]CC2CC2)c1	ZINC000096530249	385285551	/nfs/dbraw/zinc/28/55/51/385285551.db2.gz	YQLVLAHYZNCOFZ-UHFFFAOYSA-N	0	0	235.283	1.678	40	10		BDCBRN
CC(C)=C1SC(=S)N(CO)C1=O	ZINC000032231271	387541985	/nfs/dbraw/zinc/54/19/85/387541985.db2.gz	CRPSDSUEWAOHKV-UHFFFAOYSA-N	0	0	203.288	1.090	40	10		BDCBRN
CCc1nnc(SCc2ccc(N)cc2)n1N	ZINC000020396347	172062151	/nfs/dbraw/zinc/06/21/51/172062151.db2.gz	XFIXBOBIUDDKER-UHFFFAOYSA-N	0	0	249.343	1.429	40	10		BDCBRN
CN(C)/N=N/c1cccc(NC(N)=O)c1	ZINC000018157873	172353622	/nfs/dbraw/zinc/35/36/22/172353622.db2.gz	VDQUOTQDDGGJKW-OUKQBFOZSA-N	0	0	207.237	1.738	40	10		BDCBRN
CN(C)/N=N\c1ccc(S(C)(=O)=O)cc1	ZINC000104185805	172353968	/nfs/dbraw/zinc/35/39/68/172353968.db2.gz	OUSHTDCSYXBBBN-KHPPLWFESA-N	0	0	227.289	1.650	40	10		BDCBRN
CN(C)C(=O)[C@]12CC[C@](C)(C(=O)C1=O)C2(C)C	ZINC000036644018	172387666	/nfs/dbraw/zinc/38/76/66/172387666.db2.gz	CGLPZKCORWVQRG-OLZOCXBDSA-N	0	0	237.299	1.039	40	10		BDCBRN
Cc1cc(N(C)C)ccc1[C@H]([NH3+])C(=O)[O-]	ZINC000199809522	178097193	/nfs/dbraw/zinc/09/71/93/178097193.db2.gz	DWWZZVOXIHISMP-JTQLQIEISA-N	0	0	208.261	1.145	40	10		BDCBRN
Nc1nc(N)c(N=Nc2ccccc2)c(=O)[nH]1	ZINC000016051230	342905278	/nfs/dbraw/zinc/90/52/78/342905278.db2.gz	MUDXKPHUGKQTPE-FOCLMDBBSA-N	0	0	230.231	1.350	40	10		BDCBRN
CCCCN(C)N=Nc1n[nH]cc1C(=O)OC	ZINC000018252471	342935790	/nfs/dbraw/zinc/93/57/90/342935790.db2.gz	LNTUQGRLBQKYTA-BUHFOSPRSA-N	0	0	239.279	1.927	40	10		BDCBRN
CN(c1ccc(N)cc1)C1CCOCC1	ZINC000036320420	343315368	/nfs/dbraw/zinc/31/53/68/343315368.db2.gz	HKYPUKKDUNCZQR-UHFFFAOYSA-N	0	0	206.289	1.884	40	10		BDCBRN
CC(=O)O[C@@H]1C[C@H]2C(=O)C(=O)[C@]1(C)C2(C)C	ZINC000001636568	187755941	/nfs/dbraw/zinc/75/59/41/187755941.db2.gz	IBRVHONNJUWZOO-JOAULVNJSA-N	0	0	224.256	1.122	40	10		BDCBRN
NN=c1[nH]c(-c2ccc(O)c(O)c2)cs1	ZINC000000368474	369383876	/nfs/dbraw/zinc/38/38/76/369383876.db2.gz	QXRBRUTXADCWTH-UHFFFAOYSA-N	0	0	223.257	1.507	40	10		BDCBRN
Nc1ccc(CC(=O)NC[C@H]2CCCO2)cc1	ZINC000020154966	181704030	/nfs/dbraw/zinc/70/40/30/181704030.db2.gz	DCGZOKPWIMAGFF-GFCCVEGCSA-N	0	0	234.299	1.107	40	10		BDCBRN
Nc1ccc(CC(=O)NCc2cccnc2)cc1	ZINC000020185669	181705123	/nfs/dbraw/zinc/70/51/23/181705123.db2.gz	PFZQVRFAGWUHEJ-UHFFFAOYSA-N	0	0	241.294	1.523	40	10		BDCBRN
CCCNC(=O)COc1ccc(N)cc1	ZINC000009239344	169231896	/nfs/dbraw/zinc/23/18/96/169231896.db2.gz	XHBKDCRXIAMMNO-UHFFFAOYSA-N	0	0	208.261	1.174	40	10		BDCBRN
CSC(SC)=C1C(C)=NNC1=O	ZINC000005837985	384131870	/nfs/dbraw/zinc/13/18/70/384131870.db2.gz	ZUDDHZHYVDECAY-UHFFFAOYSA-N	0	0	202.304	1.430	40	10		BDCBRN
[NH3+]Cc1cc(C=O)cc(Br)c1[O-]	ZINC000225721272	388592199	/nfs/dbraw/zinc/59/21/99/388592199.db2.gz	XJJVCPYFPRWNPN-UHFFFAOYSA-N	0	0	230.061	1.426	40	10		BDCBRN
CCc1cc(C=S(C)(C)=O)nc(C)n1	ZINC000218794321	398089948	/nfs/dbraw/zinc/08/99/48/398089948.db2.gz	ADCZRMSEGPCLJT-UHFFFAOYSA-N	0	0	212.318	1.042	40	10		BDCBRN
CCN(CC)c1ccc([C@H]([NH3+])C(=O)[O-])cc1	ZINC000072196308	169804639	/nfs/dbraw/zinc/80/46/39/169804639.db2.gz	WXAIDIKAYUEWKN-NSHDSACASA-N	0	0	222.288	1.617	40	10		BDCBRN
CC1CCN(C(=O)COc2ccc(N)cc2)CC1	ZINC000009239343	168171857	/nfs/dbraw/zinc/17/18/57/168171857.db2.gz	PONXXYJJXVCIJY-UHFFFAOYSA-N	0	0	248.326	1.906	40	10		BDCBRN
CCOC(=O)C(=CO)NC(=O)c1ccccc1	ZINC000104261380	170179912	/nfs/dbraw/zinc/17/99/12/170179912.db2.gz	ORZMQZRBRRYWDI-NTMALXAHSA-N	0	0	235.239	1.379	40	10		BDCBRN
CCOC(=O)/N=N\C(C)(C)OC(C)=O	ZINC000104391064	170183511	/nfs/dbraw/zinc/18/35/11/170183511.db2.gz	JVRRYCCNWITMTO-KTKRTIGZSA-N	0	0	202.210	1.894	40	10		BDCBRN
CN(C)/N=N/c1ccccc1C(=O)NC#N	ZINC000018061854	172353784	/nfs/dbraw/zinc/35/37/84/172353784.db2.gz	MXAOGXYTFLCDDF-BUHFOSPRSA-N	0	0	217.232	1.458	40	10		BDCBRN
Nc1ccc2c(c1)C(=O)c1cccc(N)c1C2=O	ZINC000004522754	342748605	/nfs/dbraw/zinc/74/86/05/342748605.db2.gz	UDBLWRCGYSQDGK-UHFFFAOYSA-N	0	0	238.246	1.626	40	10		BDCBRN
CC(C)c1n[nH]c(C(N)=O)c1N=NN(C)C	ZINC000017820935	342928101	/nfs/dbraw/zinc/92/81/01/342928101.db2.gz	CZBJUVCJXXZKSJ-BUHFOSPRSA-N	0	0	224.268	1.192	40	10		BDCBRN
OCCn1cc(NCc2ccccc2O)cn1	ZINC000238199779	183102784	/nfs/dbraw/zinc/10/27/84/183102784.db2.gz	XWZSNVHDFPHLQO-UHFFFAOYSA-N	0	0	233.271	1.193	40	10		BDCBRN
COC(=O)c1ccc([O-])c(C[NH+](C)C)c1	ZINC000001718247	383931525	/nfs/dbraw/zinc/93/15/25/383931525.db2.gz	NVJULERDNIHRBR-UHFFFAOYSA-N	0	0	209.245	1.240	40	10		BDCBRN
CCCCN(C)N=Nc1c(C)n[nH]c1C(N)=O	ZINC000104127828	384802242	/nfs/dbraw/zinc/80/22/42/384802242.db2.gz	LXWKKMNTPFEUOO-PFONDFGASA-N	0	0	238.295	1.548	40	10		BDCBRN
CCCc1n[nH]c(C(N)=O)c1N=NN(C)C	ZINC000104119239	384803291	/nfs/dbraw/zinc/80/32/91/384803291.db2.gz	IIZWDQFXSNNCGH-YPKPFQOOSA-N	0	0	224.268	1.021	40	10		BDCBRN
Nc1ccc(CC(=O)n2cccc2)cc1	ZINC000225396320	386192182	/nfs/dbraw/zinc/19/21/82/386192182.db2.gz	UWCWRAPYXDCZFW-UHFFFAOYSA-N	0	0	200.241	1.953	40	10		BDCBRN
CS(C)(=O)=Cc1ncnc2ccccc12	ZINC000218781503	388391857	/nfs/dbraw/zinc/39/18/57/388391857.db2.gz	GMMIPEWIINPIPQ-UHFFFAOYSA-N	0	0	220.297	1.324	40	10		BDCBRN
COCCOC(=O)Cc1ccc(N)cc1	ZINC000020154909	174343801	/nfs/dbraw/zinc/34/38/01/174343801.db2.gz	HRXMCTSJBJLDNJ-UHFFFAOYSA-N	0	0	209.245	1.001	40	10		BDCBRN
Cc1cc(N2C(=O)CCC2=O)ccc1N	ZINC000008703497	178110877	/nfs/dbraw/zinc/11/08/77/178110877.db2.gz	UCSQEIZDGOTBOW-UHFFFAOYSA-N	0	0	204.229	1.231	40	10		BDCBRN
CC(C)C(=O)Nc1cc(=O)n(-c2ccccc2)[nH]1	ZINC000008906523	342805879	/nfs/dbraw/zinc/80/58/79/342805879.db2.gz	JSDWHSBATUWGMW-UHFFFAOYSA-N	0	0	245.282	1.509	40	10		BDCBRN
CCCC(=O)Nc1cc(=O)n(-c2ccccc2)[nH]1	ZINC000016636978	342913475	/nfs/dbraw/zinc/91/34/75/342913475.db2.gz	ZEWQWTFTCPSLIL-UHFFFAOYSA-N	0	0	245.282	1.653	40	10		BDCBRN
Nc1ccc(CC(=O)OCC(F)(F)F)cc1	ZINC000020154897	342972471	/nfs/dbraw/zinc/97/24/71/342972471.db2.gz	YSPDJVYUKALWRX-UHFFFAOYSA-N	0	0	233.189	1.917	40	10		BDCBRN
Cn1nccc1-c1ccn(-c2ccc(N)cc2)n1	ZINC000685936602	538756580	/nfs/dbraw/zinc/75/65/80/538756580.db2.gz	KEFIRGBBUPTNOE-UHFFFAOYSA-N	0	0	239.282	1.855	40	10		BDCBRN
CN(C)c1ccc(CNn2cn[nH]c2=S)cc1	ZINC000005823355	360498653	/nfs/dbraw/zinc/49/86/53/360498653.db2.gz	SYZXDUOYAJKECA-UHFFFAOYSA-N	0	0	249.343	1.750	40	10		BDCBRN
NC1=NC(=O)C(=Cc2ccccc2F)S1	ZINC000002458527	181338021	/nfs/dbraw/zinc/33/80/21/181338021.db2.gz	RYNVGBXQNNKOSG-YVMONPNESA-N	0	0	222.244	1.755	40	10		BDCBRN
Oc1cc2c(cc1O)[C@H](c1ccco1)NCC2	ZINC000016430237	183263397	/nfs/dbraw/zinc/26/33/97/183263397.db2.gz	ZTRJFKQJVDNVSQ-CYBMUJFWSA-N	0	0	231.251	1.926	40	10		BDCBRN
CC/C=C(/C(N)=O)C1=NC(=O)/C(=C/CC)S1	ZINC000083310068	384287274	/nfs/dbraw/zinc/28/72/74/384287274.db2.gz	PQCKCPYZIJPBMO-SFECMWDFSA-N	0	0	238.312	1.774	40	10		BDCBRN
CS1(=O)=CC(=O)C[C@@H](c2ccccc2)C1	ZINC000016954044	384475809	/nfs/dbraw/zinc/47/58/09/384475809.db2.gz	OQKISOQWAPEYGY-IAQYHMDHSA-N	0	0	222.309	1.459	40	10		BDCBRN
NC1=NC(=O)C(=NNc2ccccc2)C(N)=N1	ZINC000102902720	384736425	/nfs/dbraw/zinc/73/64/25/384736425.db2.gz	MUDXKPHUGKQTPE-NXVVXOECSA-N	0	0	230.231	1.762	40	10		BDCBRN
CCCCN(C)N=Nc1nc[nH]c1C(N)=O	ZINC000104392932	384827791	/nfs/dbraw/zinc/82/77/91/384827791.db2.gz	MNYIKAMATCANTQ-YPKPFQOOSA-N	0	0	224.268	1.239	40	10		BDCBRN
CCOC(=O)Cc1nnc2ccc(C)cc2n1	ZINC000016682901	170236855	/nfs/dbraw/zinc/23/68/55/170236855.db2.gz	GHWRZVWYPRIWMJ-UHFFFAOYSA-N	0	0	231.255	1.439	40	10		BDCBRN
CON(C)/N=N\c1ccc(C(N)=O)cc1	ZINC000104194144	174654575	/nfs/dbraw/zinc/65/45/75/174654575.db2.gz	SPSLUUKCFZCZHI-QXMHVHEDSA-N	0	0	208.221	1.277	40	10		BDCBRN
C[C@@H]1CN(C(=O)Cc2ccc(N)cc2)C[C@@H](C)O1	ZINC000020154952	176249000	/nfs/dbraw/zinc/24/90/00/176249000.db2.gz	MGSJYCNPVNAWPJ-GHMZBOCLSA-N	0	0	248.326	1.447	40	10		BDCBRN
CCCCCNC(=O)COc1ccc(N)cc1	ZINC000020155112	520195764	/nfs/dbraw/zinc/19/57/64/520195764.db2.gz	QZZFTWWYXWTDDF-UHFFFAOYSA-N	0	0	236.315	1.954	40	10		BDCBRN
Nc1ccc(Oc2ccccc2CO)nc1	ZINC000082505541	963521133	/nfs/dbraw/zinc/52/11/33/963521133.db2.gz	PGYMGURGMGGGJI-UHFFFAOYSA-N	0	0	216.240	1.948	40	10		BDCBRN
CN1C(=O)/C(=C/c2ccc[nH]2)SC1=S	ZINC000001156714	342697698	/nfs/dbraw/zinc/69/76/98/342697698.db2.gz	WAEVPGVPMXQYCA-ALCCZGGFSA-N	0	0	224.310	1.846	40	10		BDCBRN
Nc1ccc(-n2[nH]c(N3CCCC3)cc2=O)cc1	ZINC000001579200	342704133	/nfs/dbraw/zinc/70/41/33/342704133.db2.gz	JRZNCVVXDWABEX-UHFFFAOYSA-N	0	0	244.298	1.415	40	10		BDCBRN
O=[N+]([O-])c1ccc2nc3ccccc3[n+]([O-])c2c1	ZINC000004566493	342749108	/nfs/dbraw/zinc/74/91/08/342749108.db2.gz	BXFIXSOWURUHFJ-UHFFFAOYSA-N	0	0	241.206	1.930	40	10		BDCBRN
CC[C@@H](C)NC(=O)Cc1ccc(N)cc1	ZINC000020154921	342972519	/nfs/dbraw/zinc/97/25/19/342972519.db2.gz	YWIXWRCUJDYBLA-SECBINFHSA-N	0	0	206.289	1.726	40	10		BDCBRN
CC(=O)O[C@H]1C[C@H]2C(=O)C(=O)[C@]1(C)C2(C)C	ZINC000004228149	187757004	/nfs/dbraw/zinc/75/70/04/187757004.db2.gz	IBRVHONNJUWZOO-YVZVNANGSA-N	0	0	224.256	1.122	40	10		BDCBRN
O=[N+]([O-])c1ccc(N=NN2CCOCC2)cc1	ZINC000254405806	182934830	/nfs/dbraw/zinc/93/48/30/182934830.db2.gz	KCLBHNXQRYEECM-UHFFFAOYSA-N	0	0	236.231	1.926	40	10		BDCBRN
COC(=O)c1cc2ccc(O)c(=O)c-2c[nH]1	ZINC000006385198	384150319	/nfs/dbraw/zinc/15/03/19/384150319.db2.gz	FYZSTQBJIYNWIC-UHFFFAOYSA-N	0	0	219.196	1.433	40	10		BDCBRN
Nc1ccccc1N[C@H]1CC[C@H](O)CC1	ZINC000100810022	384345058	/nfs/dbraw/zinc/34/50/58/384345058.db2.gz	XCULPJIYGZYWSD-AOOOYVTPSA-N	0	0	206.289	1.984	40	10		BDCBRN
[NH3+][C@@H](CC(=O)[O-])c1ccc(N2CCCC2)cc1	ZINC000044220166	384436262	/nfs/dbraw/zinc/43/62/62/384436262.db2.gz	KHNJCBTXZJYHOR-LBPRGKRZSA-N	0	0	234.299	1.761	40	10		BDCBRN
CCCCOC(=O)COc1ccc(N)cc1	ZINC000020155086	384585641	/nfs/dbraw/zinc/58/56/41/384585641.db2.gz	KGBIEIHWOBGNDK-UHFFFAOYSA-N	0	0	223.272	1.991	40	10		BDCBRN
Nc1nc(NN=C2C=CC(=O)C=C2)cc(=O)[nH]1	ZINC000102854165	384733283	/nfs/dbraw/zinc/73/32/83/384733283.db2.gz	REZVRJZHTFIXDK-CCEZHUSRSA-N	0	0	231.215	1.885	40	10		BDCBRN
CS1(=O)=CC(=O)C[C@H](c2ccccc2)C1	ZINC000104129208	384802085	/nfs/dbraw/zinc/80/20/85/384802085.db2.gz	OQKISOQWAPEYGY-XHDPSFHLSA-N	0	0	222.309	1.459	40	10		BDCBRN
CONC(=O)c1ccccc1/N=N\N(C)C	ZINC000104189314	384810733	/nfs/dbraw/zinc/81/07/33/384810733.db2.gz	HAKPPHGNXHAIBW-QBFSEMIESA-N	0	0	222.248	1.538	40	10		BDCBRN
O=Cc1ccc(Br)c(O)c1O	ZINC000258473998	385776088	/nfs/dbraw/zinc/77/60/88/385776088.db2.gz	MXCUKGXCILNDRA-UHFFFAOYSA-N	0	0	217.018	1.673	40	10		BDCBRN
CCOc1ccc(N2CCC(=O)C2)cc1	ZINC000037239810	388612989	/nfs/dbraw/zinc/61/29/89/388612989.db2.gz	RWIGTKOOBSEECA-UHFFFAOYSA-N	0	0	205.257	1.865	40	10		BDCBRN
COC[C@@H](C)OC(=O)Cc1ccc(N)cc1	ZINC000020154904	174463623	/nfs/dbraw/zinc/46/36/23/174463623.db2.gz	WNAKAQFAQUGPBE-SECBINFHSA-N	0	0	223.272	1.389	40	10		BDCBRN
COc1cc2c(cc1OC)C(=O)C(=O)C2	ZINC000034599919	175023846	/nfs/dbraw/zinc/02/38/46/175023846.db2.gz	RKVYZYHBLAMLDG-UHFFFAOYSA-N	0	0	206.197	1.012	40	10		BDCBRN
COc1ccc(N2CCNC(=O)CC2)cc1	ZINC000072397335	175139881	/nfs/dbraw/zinc/13/98/81/175139881.db2.gz	XLKGAEDJTMIVBZ-UHFFFAOYSA-N	0	0	220.272	1.022	40	10		BDCBRN
Cc1cc(NCc2ccc(O)cc2O)nn1C	ZINC000020352784	178173194	/nfs/dbraw/zinc/17/31/94/178173194.db2.gz	CMZOEUXHCJXRKQ-UHFFFAOYSA-N	0	0	233.271	1.752	40	10		BDCBRN
Cn1cc(C=C2SC(=S)NC2=O)cn1	ZINC000006319663	342776107	/nfs/dbraw/zinc/77/61/07/342776107.db2.gz	NXOZOGKECYYNHH-KXFIGUGUSA-N	0	0	225.298	1.320	40	10		BDCBRN
Nc1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1	ZINC000016401966	342910426	/nfs/dbraw/zinc/91/04/26/342910426.db2.gz	AJRWOGFXRKTRBR-RYUDHWBXSA-N	0	0	242.278	1.724	40	10		BDCBRN
Cc1nc(C=S(C)(C)=O)cc(C2CCC2)n1	ZINC000218794769	179928822	/nfs/dbraw/zinc/92/88/22/179928822.db2.gz	UNOHTXYLFJQTQU-UHFFFAOYSA-N	0	0	238.356	1.747	40	10		BDCBRN
Cc1cc(=O)c2c(o1)C(=O)c1occc1C2=O	ZINC000001657260	357070058	/nfs/dbraw/zinc/07/00/58/357070058.db2.gz	HTALCQINWRTCCC-UHFFFAOYSA-N	0	0	230.175	1.317	40	10		BDCBRN
CN(C)c1ccc(CNCc2ccn(C)n2)cc1	ZINC000020351123	357339509	/nfs/dbraw/zinc/33/95/09/357339509.db2.gz	VMPMNDHNACZLOY-UHFFFAOYSA-N	0	0	244.342	1.776	40	10		BDCBRN
NC(=O)c1ccc(Nc2ccc(N)cc2)nc1	ZINC000019519665	181301314	/nfs/dbraw/zinc/30/13/14/181301314.db2.gz	GTHJWSYOXYFTFS-UHFFFAOYSA-N	0	0	228.255	1.506	40	10		BDCBRN
Nc1n[nH]c(N)c1N=Nc1ccc(O)cc1	ZINC000027647207	181337077	/nfs/dbraw/zinc/33/70/77/181337077.db2.gz	VYXYSBWLRUYCPP-HFNCJKPHSA-N	0	0	218.220	1.354	40	10	in-vitro	BDCBRN
COC(=O)[C@@]12CC[C@@](CF)(C(=O)C1=O)C2(C)C	ZINC000242687919	372275569	/nfs/dbraw/zinc/27/55/69/372275569.db2.gz	VAOBYKPGLFTMGG-VXGBXAGGSA-N	0	0	242.246	1.074	40	10		BDCBRN
N#[N+]C=C([O-])[C@@H]1OC12C1CC3CC(C1)CC2C3	ZINC000005568123	183317891	/nfs/dbraw/zinc/31/78/91/183317891.db2.gz	HCORTBMYFICEQO-OBXDEULESA-N	0	0	232.283	1.450	40	10		BDCBRN
CC(=O)C=C(C)C1SC(=S)NC1=O	ZINC000100069124	384284066	/nfs/dbraw/zinc/28/40/66/384284066.db2.gz	IKMBGCIIBSHRAI-XQRVVYSFSA-N	0	0	215.299	1.387	40	10		BDCBRN
CC(C)COC1=C([C@H](C)O)C=NS(C)(=O)=C1	ZINC000218809731	167022324	/nfs/dbraw/zinc/02/23/24/167022324.db2.gz	ROSUDCFDQQPQBZ-FVMDXXJSSA-N	0	0	245.344	1.010	40	10		BDCBRN
CCOC(=O)c1nnc(Cc2ccc(N)cc2)o1	ZINC000217688871	170310041	/nfs/dbraw/zinc/31/00/41/170310041.db2.gz	BTFDBIXRRFAXCL-UHFFFAOYSA-N	0	0	247.254	1.419	40	10		BDCBRN
Nc1ccc(CC(=O)Nc2nccs2)cc1	ZINC000020154969	342972637	/nfs/dbraw/zinc/97/26/37/342972637.db2.gz	FRZDMKZMZJFQOW-UHFFFAOYSA-N	0	0	233.296	1.907	40	10		BDCBRN
Nc1ccc(CC(=O)NCc2ccco2)cc1	ZINC000020154967	342972659	/nfs/dbraw/zinc/97/26/59/342972659.db2.gz	KFORBYYRECAUJE-UHFFFAOYSA-N	0	0	230.267	1.721	40	10		BDCBRN
CN(C)c1ccc([C@H]2NNC(=S)S2)cc1	ZINC000000114507	344460567	/nfs/dbraw/zinc/46/05/67/344460567.db2.gz	DTBZIQGOUGFDHF-VIFPVBQESA-N	0	0	239.369	1.877	40	10		BDCBRN
Nc1ccc(-n2ccc(O)cc2=O)cc1	ZINC000685936137	538757771	/nfs/dbraw/zinc/75/77/71/538757771.db2.gz	GSUFLZPBVFJISH-UHFFFAOYSA-N	0	0	202.213	1.125	40	10		BDCBRN
CN(C)c1ccc([C@H]([NH3+])C(=O)[O-])c2ccccc21	ZINC000072196600	384453240	/nfs/dbraw/zinc/45/32/40/384453240.db2.gz	PHIRTLFFAOTGKX-ZDUSSCGKSA-N	0	0	244.294	1.990	40	10		BDCBRN
CCC(=O)Nc1cc(=O)n(-c2ccccc2)[nH]1	ZINC000016609831	384462360	/nfs/dbraw/zinc/46/23/60/384462360.db2.gz	YTPKYTWKBFUOFO-UHFFFAOYSA-N	0	0	231.255	1.263	40	10		BDCBRN
COC(=O)c1ccc(/N=N/N(C)CO)cc1	ZINC000017968628	384494676	/nfs/dbraw/zinc/49/46/76/384494676.db2.gz	BLAFWWCVPZFQTO-VAWYXSNFSA-N	0	0	223.232	1.354	40	10		BDCBRN
COc1cc(N)c(N2CCOCC2)c(Cl)c1	ZINC000045957695	132299284	/nfs/dbraw/zinc/29/92/84/132299284.db2.gz	BRSIXYBVJOWCSX-UHFFFAOYSA-N	0	0	242.706	1.767	40	10		BDCBRN
O=[N+]([O-])c1cc2c(cc1N1CCCC1)OCO2	ZINC000032500112	134794573	/nfs/dbraw/zinc/79/45/73/134794573.db2.gz	RZZZTHQIJSUCLN-UHFFFAOYSA-N	0	0	236.227	1.924	40	10		BDCBRN
CCOC(=O)/N=N/C(C)(C)OC(C)=O	ZINC000018190263	170183590	/nfs/dbraw/zinc/18/35/90/170183590.db2.gz	JVRRYCCNWITMTO-MDZDMXLPSA-N	0	0	202.210	1.894	40	10		BDCBRN
Cc1cc(NCc2ccc(O)cc2O)n(C)n1	ZINC000256051614	178172563	/nfs/dbraw/zinc/17/25/63/178172563.db2.gz	JWHRLVWELNNZTO-UHFFFAOYSA-N	0	0	233.271	1.752	40	10		BDCBRN
Nc1n[nH]c(N)c1/N=N/c1ccc([N+](=O)[O-])cc1	ZINC000004087485	342741939	/nfs/dbraw/zinc/74/19/39/342741939.db2.gz	WGDRKGIORBVJCJ-OUKQBFOZSA-N	0	0	247.218	1.898	40	10		BDCBRN
CCC=CC(=O)c1c(O)ccc(O)c1O	ZINC000005132830	342758753	/nfs/dbraw/zinc/75/87/53/342758753.db2.gz	WGGOBKYQLMXALJ-NSCUHMNNSA-N	0	0	208.213	1.952	40	10		BDCBRN
CN1C(=O)NC(=N)/C(=C\c2cccs2)C1=O	ZINC000016188912	342907950	/nfs/dbraw/zinc/90/79/50/342907950.db2.gz	KKIAJVKGIFBBAS-FNORWQNLSA-N	0	0	235.268	1.290	40	10		BDCBRN
Nc1ccc(CCC(=O)N2CCOCC2)cc1	ZINC000020186528	181705186	/nfs/dbraw/zinc/70/51/86/181705186.db2.gz	XEBOVYWZFZWKNW-UHFFFAOYSA-N	0	0	234.299	1.060	40	10		BDCBRN
O=C(NCCc1ccc(O)c(O)c1)C1CC1	ZINC000006321013	182202608	/nfs/dbraw/zinc/20/26/08/182202608.db2.gz	QRCAPINFFWAXGZ-UHFFFAOYSA-N	0	0	221.256	1.167	40	10		BDCBRN
O=C(C(=O)c1cccnc1)c1cccnc1	ZINC000001592410	384409486	/nfs/dbraw/zinc/40/94/86/384409486.db2.gz	WKQMLIVNOYGANQ-UHFFFAOYSA-N	0	0	212.208	1.542	40	10		BDCBRN
Nc1ccc(N2C(=O)[C@@H]3CC=CC[C@@H]3C2=O)cc1	ZINC000100940126	384658034	/nfs/dbraw/zinc/65/80/34/384658034.db2.gz	AJRWOGFXRKTRBR-TXEJJXNPSA-N	0	0	242.278	1.724	40	10		BDCBRN
CCN1CCN(C(=S)c2ccc(C)o2)CC1	ZINC000000573478	169988135	/nfs/dbraw/zinc/98/81/35/169988135.db2.gz	KVJYDCNZJCTWGX-UHFFFAOYSA-N	0	0	238.356	1.901	40	10		BDCBRN
CC[C@H](C)NC(=O)COc1ccc(N)cc1	ZINC000020155108	171327699	/nfs/dbraw/zinc/32/76/99/171327699.db2.gz	NCMGOTFWHSORKN-VIFPVBQESA-N	0	0	222.288	1.562	40	10		BDCBRN
CCn1cc(NCc2ccc(O)cc2O)cn1	ZINC000020352789	172185292	/nfs/dbraw/zinc/18/52/92/172185292.db2.gz	RYEABQRKYPBGLJ-UHFFFAOYSA-N	0	0	233.271	1.926	40	10		BDCBRN
CN(C)/N=N\c1cccc(NC(N)=O)c1	ZINC000104196690	172353201	/nfs/dbraw/zinc/35/32/01/172353201.db2.gz	VDQUOTQDDGGJKW-SEYXRHQNSA-N	0	0	207.237	1.738	40	10		BDCBRN
CS1(=O)=CC(=O)C[C@H](c2ccccc2)C1	ZINC000016954046	177495051	/nfs/dbraw/zinc/49/50/51/177495051.db2.gz	OQKISOQWAPEYGY-NHYWBVRUSA-N	0	0	222.309	1.459	40	10		BDCBRN