smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1O)[C@@H](O)C2=O	ZINC000039066223	518645355	/nfs/dbraw/zinc/64/53/55/518645355.db2.gz	ZJRPDIPXWGIHRB-HVVPNVAPSA-N	0	0	440.492	4.277	10	30	biogenic	IIEERN
C=CCNC(=O)N(Cc1cccc(C)c1)c1ccc(CC(=O)NCc2cccnc2)cc1	ZINC000034676031	518903203	/nfs/dbraw/zinc/90/32/03/518903203.db2.gz	KFOKTQLREXPUMH-UHFFFAOYSA-N	0	0	428.536	4.151	10	30		IIEERN
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COC[C@H](O)CO	ZINC000060258860	519969374	/nfs/dbraw/zinc/96/93/74/519969374.db2.gz	BKZCZANSHGDPSH-UHAUOVHRSA-N	0	0	430.626	4.298	10	30		IIEERN
CCO[C@H](C)OCC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	ZINC000077292245	520469837	/nfs/dbraw/zinc/46/98/37/520469837.db2.gz	NQYVLOHQIOJQLB-UPIAAVTNSA-N	0	0	448.575	4.188	10	30	in-vitro	IIEERN
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC=C2C(=O)COC(=O)c1ccccc1	ZINC000065734534	525355481	/nfs/dbraw/zinc/35/54/81/525355481.db2.gz	SRNRHDXWVRHNPC-DROUMHSFSA-N	0	0	448.559	4.452	10	30	in-vitro	IIEERN
C/C(=N/NC(=S)Nc1cccc(Cl)c1C)c1ccc(OCC(=O)N2CCCC2)cc1	ZINC000059547197	518451898	/nfs/dbraw/zinc/45/18/98/518451898.db2.gz	XNKUWZKTZWRWEE-XYGWBWBKSA-N	0	0	444.988	4.360	10	30		IIEERN
CC(N=Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-])c1ccco1	ZINC000012563850	518465010	/nfs/dbraw/zinc/46/50/10/518465010.db2.gz	YDRLMRGTNANMOR-UDWIEESQSA-N	0	0	434.861	4.478	10	30		IIEERN
Clc1ccc(Nc2nc(N=NCc3ccccc3Cl)nc(N3CCOCC3)n2)cc1	ZINC000020494528	526956515	/nfs/dbraw/zinc/95/65/15/526956515.db2.gz	WAMLRWUIQXWSLF-YDZHTSKRSA-N	0	0	444.326	4.205	10	30		IIEERN
Cn1c2ccccc2c(/C=N/NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1-c1ccccc1	ZINC000013138230	527109050	/nfs/dbraw/zinc/10/90/50/527109050.db2.gz	UNONBNKGUHVMCY-HZHRSRAPSA-N	0	0	434.477	4.066	10	30		IIEERN
O=C(/C=C/c1ccccc1)On1c(=O)c2ccccc2nc1-c1ccc(Br)cc1	ZINC000027530974	569265585	/nfs/dbraw/zinc/26/55/85/569265585.db2.gz	BCVMILKHHRDBNA-XNTDXEJSSA-N	0	0	447.288	4.495	10	30		IIEERN
CC[C@H](C)N1C(=O)[C@@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N\c1ccccc1	ZINC000012601248	523946165	/nfs/dbraw/zinc/94/61/65/523946165.db2.gz	RGYVYGDEBZTTBS-YZKKFQQWSA-N	0	0	426.498	4.354	10	30		IIEERN
C[C@@H](NC(=O)Cc1cccc2ccccc21)C(=O)Nc1cccc(C#Cc2ccccn2)c1	ZINC000040051055	525137777	/nfs/dbraw/zinc/13/77/77/525137777.db2.gz	OQSGDTWFSYDUQP-HXUWFJFHSA-N	0	0	433.511	4.321	10	30		IIEERN
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)COC[C@H](O)CO	ZINC000060258857	519970730	/nfs/dbraw/zinc/97/07/30/519970730.db2.gz	BKZCZANSHGDPSH-XSZXJSRZSA-N	0	0	430.626	4.298	10	30		IIEERN
Cc1ccc(/C(=N/C(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c2ccccc2)cc1	ZINC000012491627	525940003	/nfs/dbraw/zinc/94/00/03/525940003.db2.gz	LTSYZMADZLSEKD-SHHOIMCASA-N	0	0	429.476	4.418	10	30		IIEERN
COc1ccccc1NC1=CC(=NS(=O)(=O)c2ccc(F)cc2)c2ccccc2C1=O	ZINC000008974406	562966442	/nfs/dbraw/zinc/96/64/42/562966442.db2.gz	PUWSYMXHVOTYSH-LHLOQNFPSA-N	0	0	436.464	4.205	10	30		IIEERN
C=CCNC(=O)c1cc2sc(Br)cc2n1Cc1cc(OC)cc(OC)c1	ZINC000037542180	518932937	/nfs/dbraw/zinc/93/29/37/518932937.db2.gz	LEMZQJNMPLPNRU-UHFFFAOYSA-N	0	0	435.343	4.447	10	30		IIEERN
C=CCc1cc(/C=C2\S/C(=N\c3ccc(C(=O)OC)cc3)N(C)C2=O)cc(OC)c1O	ZINC000035387947	519126800	/nfs/dbraw/zinc/12/68/00/519126800.db2.gz	RPYGUNHUAGVJIL-CRPWPPNLSA-N	0	0	438.505	4.150	10	30		IIEERN
C=CCn1nnc(CSc2ccc(OC)cc2)c1CC(=O)Nc1ccc(OCC)cc1	ZINC000334161756	519292380	/nfs/dbraw/zinc/29/23/80/519292380.db2.gz	FLXQFRRRFQAQSB-UHFFFAOYSA-N	0	0	438.553	4.345	10	30		IIEERN
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)COC[C@@H](O)CO	ZINC000060258864	519970640	/nfs/dbraw/zinc/97/06/40/519970640.db2.gz	BKZCZANSHGDPSH-SNZQZGEVSA-N	0	0	430.626	4.298	10	30		IIEERN
COc1ccc([C@H]2CC(=O)c3cc(C#N)c(=O)n(-c4cc(C)ccc4C)c3C2)cc1OC	ZINC000032985465	556605108	/nfs/dbraw/zinc/60/51/08/556605108.db2.gz	BCAPKXRQZBWAPP-GOSISDBHSA-N	0	0	428.488	4.256	10	30		IIEERN
C=CCN(c1ccccc1)S(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)[C@H](C)C2	ZINC000004759164	568791413	/nfs/dbraw/zinc/79/14/13/568791413.db2.gz	NRFMZGSNLQQHGB-CQSZACIVSA-N	0	0	449.370	4.128	10	30		IIEERN
C=CCNC(=O)c1ccccc1N1CCC(NC(=O)c2ccc(C(F)(F)F)cc2)CC1	ZINC000037525088	518937831	/nfs/dbraw/zinc/93/78/31/518937831.db2.gz	YHKCENSRWDEDNI-UHFFFAOYSA-N	0	0	431.458	4.020	10	30		IIEERN
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)[C@H]1OC[C@H](O)[C@H]1O	ZINC000072266953	519970749	/nfs/dbraw/zinc/97/07/49/519970749.db2.gz	NWGKJDSIEKMTRX-UTCLBZQQSA-N	0	0	428.610	4.049	10	30	in-man	IIEERN
O=S(=O)(c1ccc(/N=C\c2ccccc2OCc2ccccc2)cc1)N1CCOCC1	ZINC000100235654	527269541	/nfs/dbraw/zinc/26/95/41/527269541.db2.gz	YSMRBFLLXOIHJI-BWAHOGKJSA-N	0	0	436.533	4.037	10	30		IIEERN
CCOC(=O)[C@@H]1[C@H](c2ccccc2)[C@H](C(=O)OCC)/C(=N/c2ccc(C)cc2)C[C@]1(C)O	ZINC000261493374	568734732	/nfs/dbraw/zinc/73/47/32/568734732.db2.gz	XMJCLMLDGIBSHF-JQCRZWANSA-N	0	0	437.536	4.365	10	30		IIEERN
C=CCOC(=O)[C@@H]1CC=CC[C@H]1C(=O)Nc1cc(Br)cc(Br)c1	ZINC000020161110	568855719	/nfs/dbraw/zinc/85/57/19/568855719.db2.gz	LCTPATMWFWBYGR-HUUCEWRRSA-N	0	0	443.135	4.462	10	30		IIEERN
C=CCOC(=O)[C@@H]1CC=CC[C@@H]1C(=O)Nc1cc(Br)cc(Br)c1	ZINC000020161112	568855771	/nfs/dbraw/zinc/85/57/71/568855771.db2.gz	LCTPATMWFWBYGR-LSDHHAIUSA-N	0	0	443.135	4.462	10	30		IIEERN
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@@H]1OC[C@@H](O)[C@@H]1O	ZINC000100772349	571815636	/nfs/dbraw/zinc/81/56/36/571815636.db2.gz	HVUMOYIDDBPOLL-KJBBBAAKSA-N	0	0	430.626	4.273	10	30	endogenous,in-man	IIEERN
C=C(C)[C@@H](CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1O)[C@@H](O)C2=O	ZINC000039066221	518641848	/nfs/dbraw/zinc/64/18/48/518641848.db2.gz	ZJRPDIPXWGIHRB-KBOJRLNKSA-N	0	0	440.492	4.277	10	30	biogenic	IIEERN
O=C1[C@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1)C31CC1	ZINC000009028372	556241674	/nfs/dbraw/zinc/24/16/74/556241674.db2.gz	WGCPBYBEOQDXQU-MTECDBCVSA-N	0	0	437.839	4.039	10	30		IIEERN
CC(C)(Cc1ccc2ccccc2c1)[NH2+]C[C@@H](O)COc1ccc(CCC(=O)[O-])cc1C#N	ZINC000045261420	563127799	/nfs/dbraw/zinc/12/77/99/563127799.db2.gz	BKMZXLKUUMOTKA-XMMPIXPASA-N	0	0	446.547	4.079	10	30		IIEERN
CC(N=Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-])c1ccco1	ZINC000059365587	518453429	/nfs/dbraw/zinc/45/34/29/518453429.db2.gz	YDRLMRGTNANMOR-NDENLUEZSA-N	0	0	434.861	4.478	10	30		IIEERN
O=S(=O)(c1ccc(/N=C\c2cccc(OCc3ccccc3)c2)cc1)N1CCOCC1	ZINC000012572947	527269550	/nfs/dbraw/zinc/26/95/50/527269550.db2.gz	XZNGLOVWIXLWHW-BWAHOGKJSA-N	0	0	436.533	4.037	10	30		IIEERN
O=C(/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21)c1cccc([N+](=O)[O-])c1	ZINC000013301640	527661632	/nfs/dbraw/zinc/66/16/32/527661632.db2.gz	WQZXWGYYKNSDMV-NMWGTECJSA-N	0	0	437.253	4.202	10	30		IIEERN
COc1ccc(S(=O)(=O)NC2=CC(=Nc3ccccc3OC)C(=O)c3ccccc32)cc1	ZINC000008974409	562966408	/nfs/dbraw/zinc/96/64/08/562966408.db2.gz	MPYKIZWLSFLHOT-YYADALCUSA-N	0	0	448.500	4.074	10	30		IIEERN
C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	ZINC000011616817	569302669	/nfs/dbraw/zinc/30/26/69/569302669.db2.gz	OPAHEYNNJWPQPX-FPTDNZKUSA-N	0	0	437.475	4.243	10	30		IIEERN
CC(N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1Cl)c1ccccn1	ZINC000020755372	518464964	/nfs/dbraw/zinc/46/49/64/518464964.db2.gz	VKOBDQZVZBHXGF-LPYMAVHISA-N	0	0	445.888	4.280	10	30		IIEERN
CCOC(=O)[C@H]1CCC[N@H+](Cc2c3c(c(C)cc2[O-])C(=O)/C(=C/c2cccs2)O3)C1	ZINC000041586346	521297382	/nfs/dbraw/zinc/29/73/82/521297382.db2.gz	WDINQMWAMRXRIJ-VUQQOUJSSA-N	0	0	427.522	4.153	10	30		IIEERN
O=[N+]([O-])c1cc(/C=N/c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)ccc1Cl	ZINC000009141461	527326473	/nfs/dbraw/zinc/32/64/73/527326473.db2.gz	GMHPQMFMFCJGHE-RGVLZGJSSA-N	0	0	428.297	4.437	10	30		IIEERN
O=C(NCc1ccccc1)c1nnn(/N=C\c2ccc(Cl)cc2)c1OCc1ccccc1	ZINC000033338122	556562195	/nfs/dbraw/zinc/56/21/95/556562195.db2.gz	MTUWRMGFPZPNCH-YUMHPJSZSA-N	0	0	445.910	4.323	10	30		IIEERN
CC(C)CCOc1ccc([N+](=O)[O-])cc1C(=O)Nc1nc2nc3ccccc3n2cc1C#N	ZINC000048524431	569257947	/nfs/dbraw/zinc/25/79/47/569257947.db2.gz	PQAPKHRYOOBFIE-UHFFFAOYSA-N	0	0	444.451	4.340	10	30		IIEERN
CC(N=Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-])c1ccc(C#N)cc1	ZINC000033661491	518453897	/nfs/dbraw/zinc/45/38/97/518453897.db2.gz	MXKGONBAJZAZTQ-HAHDFKILSA-N	0	0	435.465	4.103	10	30		IIEERN
C=CCN(c1ccccc1)S(=O)(=O)c1cc(Br)cc2c1N(C(=O)CC)CC2	ZINC000002458903	518816971	/nfs/dbraw/zinc/81/69/71/518816971.db2.gz	ZNCAZVZJTRKZER-UHFFFAOYSA-N	0	0	449.370	4.130	10	30		IIEERN
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC(C)c1ccc(Cl)s1	ZINC000012601126	520784810	/nfs/dbraw/zinc/78/48/10/520784810.db2.gz	VKLOZAFCIWSNIQ-WOJGMQOQSA-N	0	0	430.939	4.176	10	30		IIEERN
CCOc1ccc(NC(=O)[C@H]2CC(=O)N/C(=N/N=C(/C)c3ccc(Cl)cc3)S2)cc1	ZINC000035385848	521111284	/nfs/dbraw/zinc/11/12/84/521111284.db2.gz	DKOVEWBVKAMIDN-BMLZXRGUSA-N	0	0	444.944	4.079	10	30		IIEERN
COc1cccc([C@@H](CN2CCN(C(=O)CCC(C)C)CC2)OCc2ccc(C#N)cc2)c1	ZINC000022647415	524096412	/nfs/dbraw/zinc/09/64/12/524096412.db2.gz	JGLOKBYSRGEURJ-AREMUKBSSA-N	0	0	449.595	4.405	10	30		IIEERN
COc1ccc(/C=N/n2cnn3c(SCc4ccc(Cl)cc4Cl)nnc23)cc1	ZINC000020247923	557003120	/nfs/dbraw/zinc/00/31/20/557003120.db2.gz	SQXMADBISDDWFR-ZVBGSRNCSA-N	0	0	433.324	4.416	10	30		IIEERN
C=CCCC(=O)NCc1cc(NC(=O)C2(c3ccc(Cl)cc3)CC2)cc(C(=O)OC)c1	ZINC000012455264	518693909	/nfs/dbraw/zinc/69/39/09/518693909.db2.gz	VJLIFGZKOFOESJ-UHFFFAOYSA-N	0	0	440.927	4.379	10	30		IIEERN
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COC[C@@H](O)CO	ZINC000060258868	519969518	/nfs/dbraw/zinc/96/95/18/519969518.db2.gz	BKZCZANSHGDPSH-RXWKEIDKSA-N	0	0	430.626	4.298	10	30		IIEERN
COc1ccc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)cc1OCc1ccccc1	ZINC000020259328	557004047	/nfs/dbraw/zinc/00/40/47/557004047.db2.gz	UMSJQVBZMPNOQD-OEAKJJBVSA-N	0	0	430.913	4.240	10	30		IIEERN
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](O)[C@@H]1OC[C@@H](O)[C@H]1O	ZINC000095617975	574417037	/nfs/dbraw/zinc/41/70/37/574417037.db2.gz	NWGKJDSIEKMTRX-YAMKQSNESA-N	0	0	428.610	4.049	10	30	endogenous,in-man	IIEERN
C=CCN(CC(=O)N(Cc1ccco1)Cc1ccc(F)cc1)C(=O)c1ccccc1OC	ZINC000035767172	518746449	/nfs/dbraw/zinc/74/64/49/518746449.db2.gz	PUEAPJIWURYDOW-UHFFFAOYSA-N	0	0	436.483	4.285	10	30		IIEERN
O=S(=O)(c1ccc(/N=C\c2ccc(OCc3ccccc3)cc2)cc1)N1CCOCC1	ZINC000012572943	527268984	/nfs/dbraw/zinc/26/89/84/527268984.db2.gz	KOGHGGNIMZBZQB-BWAHOGKJSA-N	0	0	436.533	4.037	10	30		IIEERN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc2ccccc21	ZINC000138090349	556700015	/nfs/dbraw/zinc/70/00/15/556700015.db2.gz	MJDRNAFGILWDRT-PRPYNDMISA-N	0	0	433.504	4.016	10	30		IIEERN
COc1cc(C(=O)Nc2nc3nc4ccccc4n3cc2C#N)ccc1OC1CCCC1	ZINC000048524441	569257994	/nfs/dbraw/zinc/25/79/94/569257994.db2.gz	GCYLHLWSLCAMAI-UHFFFAOYSA-N	0	0	427.464	4.336	10	30		IIEERN
O=c1c(C#Cc2ccc(N3CCCCC3)nc2)c(C2CC2)ccn1N1CCc2ccccc21	ZINC000089209894	132225528	/nfs/dbraw/zinc/22/55/28/132225528.db2.gz	KLLXAVCSWUXXSR-UHFFFAOYSA-N	0	0	436.559	4.337	10	30		IIEERN
C=CCN(CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)C(=O)COc1ccccc1	ZINC000035809374	518744535	/nfs/dbraw/zinc/74/45/35/518744535.db2.gz	FITADHOHHBPMHM-UHFFFAOYSA-N	0	0	446.547	4.253	10	30		IIEERN
CC(C)/N=c1\scc(-c2ccc(F)cc2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2	ZINC000012603141	519385710	/nfs/dbraw/zinc/38/57/10/519385710.db2.gz	NSIVESUQUXEOEM-PFTFXVNHSA-N	0	0	428.445	4.184	10	30		IIEERN
Cc1ccc(S(=O)(=O)N/N=C2/C[C@H](c3ccccc3)Oc3ccccc32)cc1[N+](=O)[O-]	ZINC000037394247	525516250	/nfs/dbraw/zinc/51/62/50/525516250.db2.gz	CCISTABPXVHTBI-SXKPWUIASA-N	0	0	437.477	4.110	10	30		IIEERN
Cc1ccc(Sc2nc3ccccn3c(=O)c2/C=N/NC(=S)Nc2ccccc2)cc1	ZINC000019833292	525672877	/nfs/dbraw/zinc/67/28/77/525672877.db2.gz	DDRMDQBQUKQLRB-BUVRLJJBSA-N	0	0	445.573	4.475	10	30		IIEERN
COCC/N=c1\scc(-c2cc(OC)ccc2OC)n1/N=C/c1c[nH]c2ccccc12	ZINC000013865429	563013614	/nfs/dbraw/zinc/01/36/14/563013614.db2.gz	HJTRYLBBSBWKDJ-MQAMMFKVSA-N	0	0	436.537	4.144	10	30		IIEERN
CC(=NN=C(N)Sc1cc(O)n(-c2cccc(Cl)c2)c1O)c1ccc(Cl)cc1	ZINC000012378894	518449869	/nfs/dbraw/zinc/44/98/69/518449869.db2.gz	UZWSKQOUOUAMPZ-XYIDMMFISA-N	0	0	435.336	4.097	10	30		IIEERN
C=CCC(O)(CC=C)CNC(=O)C1CCN(c2nc(C)c3cc(C(C)C)ccc3n2)CC1	ZINC000012149533	518686605	/nfs/dbraw/zinc/68/66/05/518686605.db2.gz	ITGLFULYBAEFPB-UHFFFAOYSA-N	0	0	436.600	4.278	10	30		IIEERN
CCN(CC)c1ccc(C=[NH+][N-]c2nnc(SCC(=O)c3cccc(OC)c3)[nH]2)cc1	ZINC000020608653	520882641	/nfs/dbraw/zinc/88/26/41/520882641.db2.gz	YHWLRTFFGMAXEB-OEAKJJBVSA-N	0	0	438.557	4.081	10	30		IIEERN
Cc1ccc(CN(Cc2ccc(C(=O)NO)cc2)S(=O)(=O)c2cc(C)ccc2C)cc1	ZINC000020665234	524418317	/nfs/dbraw/zinc/41/83/17/524418317.db2.gz	MJPHKVLLEMTZJP-UHFFFAOYSA-N	0	0	438.549	4.122	10	30		IIEERN
COC(=O)c1ccc(C(=O)C2=C3C(=O)CC(C)(C)CC3OC3=C2C(=O)CC(C)(C)C3)o1	ZINC000003106475	555888032	/nfs/dbraw/zinc/88/80/32/555888032.db2.gz	SJKOYGVPHOYINB-UHFFFAOYSA-N	0	0	426.465	4.182	10	30		IIEERN
CCOc1ccc(S(=O)(=O)NC2=CC(=Nc3ccc(O)cc3)C(=O)c3ccccc32)cc1	ZINC000008974366	562966436	/nfs/dbraw/zinc/96/64/36/562966436.db2.gz	CROXSUJZMYJLQH-XTCLZLMSSA-N	0	0	448.500	4.161	10	30		IIEERN
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@@H]1OC[C@H](O)[C@@H]1O	ZINC000104785648	571843156	/nfs/dbraw/zinc/84/31/56/571843156.db2.gz	HVUMOYIDDBPOLL-WMIMKTLMSA-N	0	0	430.626	4.273	10	30	endogenous,in-man	IIEERN
C=C(CC(=O)O[C@](F)(C(F)F)C(F)(F)F)C(=O)O[C@](F)(C(F)F)C(F)(F)F	ZINC000103762386	518649301	/nfs/dbraw/zinc/64/93/01/518649301.db2.gz	XFCHMKSFNRASDB-RKDXNWHRSA-N	0	0	430.141	4.006	10	30		IIEERN
C=CCC[C@H](O)CNc1ccc(-n2nc(OCCOCC)nc2-c2ccccc2C)cc1	ZINC000036145741	518727551	/nfs/dbraw/zinc/72/75/51/518727551.db2.gz	GSZNRPHLQSVGQJ-QFIPXVFZSA-N	0	0	436.556	4.397	10	30		IIEERN
C=CCn1c2nn(CN(C)Cc3ccc(SC)cc3)c(=S)n2c2ccccc2c1=O	ZINC000012597713	519272547	/nfs/dbraw/zinc/27/25/47/519272547.db2.gz	AQFLSXOYQFYRGX-UHFFFAOYSA-N	0	0	437.594	4.178	10	30		IIEERN
CCOC(=O)[C@@H]1CCC[N@H+](Cc2c3c(c(C)cc2[O-])C(=O)/C(=C/c2cccs2)O3)C1	ZINC000041586345	521114738	/nfs/dbraw/zinc/11/47/38/521114738.db2.gz	WDINQMWAMRXRIJ-MXDDHBLUSA-N	0	0	427.522	4.153	10	30		IIEERN
COc1cccc([C@H](CN2CCN(C(=O)CCC(C)C)CC2)OCc2ccc(C#N)cc2)c1	ZINC000022647419	524159428	/nfs/dbraw/zinc/15/94/28/524159428.db2.gz	JGLOKBYSRGEURJ-SANMLTNESA-N	0	0	449.595	4.405	10	30		IIEERN
N#Cc1ccccc1NC(=O)CSC1=N/C(=C\c2ccco2)C(=O)N1c1ccccc1	ZINC000020523052	526743544	/nfs/dbraw/zinc/74/35/44/526743544.db2.gz	DTVNEIQETQMERL-MOSHPQCFSA-N	0	0	428.473	4.267	10	30		IIEERN
COC(=O)/C=C1\S/C(=N/c2ccccc2OC)N(CCc2c[nH]c3ccccc23)C1=O	ZINC000008771173	556213557	/nfs/dbraw/zinc/21/35/57/556213557.db2.gz	NUCSEUFQORNGJL-DMDNQVQLSA-N	0	0	435.505	4.039	10	30		IIEERN
CCOC(=O)C1=C(C)NC(=Cc2cc(C)n(-c3cccc(Br)c3)c2C)C1=O	ZINC000002292673	562926784	/nfs/dbraw/zinc/92/67/84/562926784.db2.gz	BVTKRSYEKYDULX-VCHYOVAHSA-N	0	0	429.314	4.207	10	30		IIEERN
CCCCCCCCCCCCNC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@H]21	ZINC000230001490	520010003	/nfs/dbraw/zinc/01/00/03/520010003.db2.gz	RXLSFDMXVKXKLR-CDVBAKLBSA-N	0	0	441.609	4.420	10	30		IIEERN
CCOc1ccc(NC(=O)[C@@H]2CC(=O)N/C(=N\N=C(\C)c3ccc(Cl)cc3)S2)cc1	ZINC000035385846	521103308	/nfs/dbraw/zinc/10/33/08/521103308.db2.gz	DKOVEWBVKAMIDN-GQMTYKABSA-N	0	0	444.944	4.079	10	30		IIEERN
C=CCN(CC(=O)N(Cc1cccn1C)Cc1ccccc1)C(=O)Nc1cccc(C#N)c1	ZINC000033764827	556631995	/nfs/dbraw/zinc/63/19/95/556631995.db2.gz	IQDWWRZUTWEOAQ-UHFFFAOYSA-N	0	0	441.535	4.146	10	30		IIEERN
CN(C)c1ccc(C=[NH+][N-]c2nnc(SCc3cccc(Br)c3)[nH]2)cc1	ZINC000020215652	556999173	/nfs/dbraw/zinc/99/91/73/556999173.db2.gz	AOJPRDOUODPJTB-RGVLZGJSSA-N	0	0	431.363	4.372	10	30		IIEERN
CC(N=Nc1ccc(C(F)(F)F)cn1)c1ccc(S(=O)(=O)NCc2ccco2)cc1	ZINC000008687773	562963049	/nfs/dbraw/zinc/96/30/49/562963049.db2.gz	SCQIRFDSLIOTGP-DHRITJCHSA-N	0	0	438.431	4.008	10	30		IIEERN
C=CCOC(=O)[C@H]1CC=CC[C@H]1C(=O)Nc1cc(Br)cc(Br)c1	ZINC000020161106	568855710	/nfs/dbraw/zinc/85/57/10/568855710.db2.gz	LCTPATMWFWBYGR-CABCVRRESA-N	0	0	443.135	4.462	10	30		IIEERN
CCNC(=S)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1	ZINC000048571893	569258388	/nfs/dbraw/zinc/25/83/88/569258388.db2.gz	IPSPZGONTLAPLU-WSDLNYQXSA-N	0	0	428.359	4.120	10	30		IIEERN
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC[C@@H](O)[C@@H]1O	ZINC000085590635	571785758	/nfs/dbraw/zinc/78/57/58/571785758.db2.gz	HVUMOYIDDBPOLL-AWAHEQQVSA-N	0	0	430.626	4.273	10	30	endogenous,in-man	IIEERN
C=CCn1c(SCCC(=O)Nc2ccccc2Br)nnc1-c1cccnc1	ZINC000020161296	519234180	/nfs/dbraw/zinc/23/41/80/519234180.db2.gz	OENAFBGJFYFKRS-UHFFFAOYSA-N	0	0	444.358	4.410	10	30		IIEERN
CCOC(=O)/C(=N/Nc1ccccc1)Sc1nc2ccccc2c(=O)n1-c1ccccc1	ZINC000059121238	520396484	/nfs/dbraw/zinc/39/64/84/520396484.db2.gz	QYGZTSYMMRILCF-MEFGMAGPSA-N	0	0	444.516	4.467	10	30		IIEERN
O=C(c1cccc(N2C(=O)CCC2=O)c1)N1CCCS/C1=N/c1ccccc1Cl	ZINC000012924752	526767963	/nfs/dbraw/zinc/76/79/63/526767963.db2.gz	SFDJYFFBUVQABD-XTQSDGFTSA-N	0	0	427.913	4.260	10	30		IIEERN
C[C@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	ZINC000011616818	555509702	/nfs/dbraw/zinc/50/97/02/555509702.db2.gz	OPAHEYNNJWPQPX-PEBXRYMYSA-N	0	0	437.475	4.243	10	30		IIEERN
CC(=O)S[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@@]34CCC(=O)O4)[C@H]12	ZINC000004213793	555976410	/nfs/dbraw/zinc/97/64/10/555976410.db2.gz	CPHJTSJQUQZOLJ-ISIDMKFXSA-N	0	0	426.578	4.484	10	30	in-man	IIEERN
Cc1ccc(CN=Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3CCCCC3)n2)cc1	ZINC000020357379	557011335	/nfs/dbraw/zinc/01/13/35/557011335.db2.gz	ARQPKIDMWIBRRN-HZHRSRAPSA-N	0	0	432.488	4.268	10	30		IIEERN
CCOC(=O)[C@@H]1[C@@H](c2ccccc2)[C@H](C(=O)OCC)/C(=N/c2ccc(C)cc2)C[C@]1(C)O	ZINC000261493375	568734844	/nfs/dbraw/zinc/73/48/44/568734844.db2.gz	XMJCLMLDGIBSHF-MMRWLRQTSA-N	0	0	437.536	4.365	10	30		IIEERN
CS(=O)(=O)OC[C@@H]1CN(Cc2cc(Cl)ccc2Cl)c2cc(Cl)ccc2O1	ZINC000575444751	568884586	/nfs/dbraw/zinc/88/45/86/568884586.db2.gz	IRBOATYPTKKQES-AWEZNQCLSA-N	0	0	436.744	4.391	10	30		IIEERN
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@@H]1OC[C@@H](O)[C@H]1O	ZINC000095617983	574417053	/nfs/dbraw/zinc/41/70/53/574417053.db2.gz	HVUMOYIDDBPOLL-JSRBNTPPSA-N	0	0	430.626	4.273	10	30	endogenous,in-man	IIEERN
C=CCn1c2nnc(SCc3nc(-c4ccc(C)c(F)c4)no3)n2c2ccccc2c1=O	ZINC000012548822	519274084	/nfs/dbraw/zinc/27/40/84/519274084.db2.gz	PYXQUNVOYVGSFQ-UHFFFAOYSA-N	0	0	448.483	4.020	10	30		IIEERN
CC(C)c1ccccc1/N=C1/SCCCN1C(=O)c1cccc(S(=O)(=O)N(C)C)c1	ZINC000097676155	519844294	/nfs/dbraw/zinc/84/42/94/519844294.db2.gz	OFQVYXGBKCFBHB-GHVJWSGMSA-N	0	0	445.610	4.327	10	30		IIEERN
CCN(CC)S(=O)(=O)c1ccc(N=NCc2ccccc2C(F)(F)F)c([N+](=O)[O-])c1	ZINC000012561317	520798935	/nfs/dbraw/zinc/79/89/35/520798935.db2.gz	GXVVNRVCVISHBD-WSDLNYQXSA-N	0	0	444.435	4.090	10	30		IIEERN
CN(C)/C=C(/C(=O)C(Cl)(Cl)Cl)c1nnnn1-c1ccc(-c2ccccc2)cc1	ZINC000036533047	523968423	/nfs/dbraw/zinc/96/84/23/523968423.db2.gz	LAPZZYRSWUQZBW-VBKFSLOCSA-N	0	0	436.730	4.171	10	30		IIEERN
O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1N=NCc1ccccc1	ZINC000012584784	527339597	/nfs/dbraw/zinc/33/95/97/527339597.db2.gz	SFBQCHKZSAWXCY-FYJGNVAPSA-N	0	0	430.873	4.495	10	30		IIEERN
O=[N+]([O-])c1ccccc1/C=N/n1cnn2c(SCc3cccc(C(F)(F)F)c3)nnc12	ZINC000020494536	527397065	/nfs/dbraw/zinc/39/70/65/527397065.db2.gz	IHJYRKLNJZYAJN-LSFURLLWSA-N	0	0	447.402	4.027	10	30		IIEERN
Cn1c2cnc3ccc(C#Cc4cccnc4)cc3c2n(-c2ccc(C(C)(C)C#N)cc2)c1=O	ZINC000029127351	556467828	/nfs/dbraw/zinc/46/78/28/556467828.db2.gz	ISHNPDWTQUXPSY-UHFFFAOYSA-N	0	0	443.510	4.473	10	30		IIEERN
O=[N+]([O-])c1ccc(N=NCc2ccc(Cl)cc2Cl)c(S(=O)(=O)N2CCCC2)c1	ZINC000020436504	557016545	/nfs/dbraw/zinc/01/65/45/557016545.db2.gz	CJYNDMGJAIOREP-RGVLZGJSSA-N	0	0	443.312	4.132	10	30		IIEERN
N#Cc1cnc(-c2cccc(Cl)c2)n(CC(=O)Nc2ccc(C(F)(F)F)cc2)c1=O	ZINC000064747820	568950358	/nfs/dbraw/zinc/95/03/58/568950358.db2.gz	BSGAPONSKBIFGS-UHFFFAOYSA-N	0	0	432.789	4.093	10	30		IIEERN
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)[C@@H]1OC[C@@H](O)[C@@H]1O	ZINC000100772347	571815607	/nfs/dbraw/zinc/81/56/07/571815607.db2.gz	HVUMOYIDDBPOLL-HTDNTCHWSA-N	0	0	430.626	4.273	10	30	endogenous,in-man	IIEERN
CC(N=Nc1ncc(Cl)cc1Cl)c1ccc(S(=O)(=O)NCc2ccco2)cc1	ZINC000008692565	518469167	/nfs/dbraw/zinc/46/91/67/518469167.db2.gz	WMVOYUMBLZZIIS-FSJBWODESA-N	0	0	439.324	4.296	10	30		IIEERN
C=CCN(c1ccccc1)S(=O)(=O)c1cc2c(cc1Br)C[C@@H](C)N2C(C)=O	ZINC000040450566	518817634	/nfs/dbraw/zinc/81/76/34/518817634.db2.gz	XOCWXOBOMBVPBO-CQSZACIVSA-N	0	0	449.370	4.128	10	30		IIEERN
CCN(CC)S(=O)(=O)c1ccc(N=NC=C(Cl)Cc2ccccc2)c([N+](=O)[O-])c1	ZINC000012311356	520798804	/nfs/dbraw/zinc/79/88/04/520798804.db2.gz	UIUSNDRBKMUBHC-VUJNTXNFSA-N	0	0	436.921	4.303	10	30		IIEERN
Cc1ccc(C2=NN(C(=O)CO/N=C/c3cccc([N+](=O)[O-])c3)[C@@H](c3ccco3)C2)cc1	ZINC000012974821	524232802	/nfs/dbraw/zinc/23/28/02/524232802.db2.gz	JLHIXOUIZKVVCR-JHXRPTDYSA-N	0	0	432.436	4.225	10	30		IIEERN
O=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)n1ccnc1	ZINC000169804820	568620934	/nfs/dbraw/zinc/62/09/34/568620934.db2.gz	QDHNWCUFNKUTRR-UHFFFAOYSA-N	0	0	426.157	4.309	10	30		IIEERN
C=CCN(c1ccccc1)S(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)[C@@H](C)C2	ZINC000004759171	568791432	/nfs/dbraw/zinc/79/14/32/568791432.db2.gz	NRFMZGSNLQQHGB-AWEZNQCLSA-N	0	0	449.370	4.128	10	30		IIEERN
CCCCCCCCCCCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000059565746	519997290	/nfs/dbraw/zinc/99/72/90/519997290.db2.gz	UFSKIYBOKFBSOA-SJSRKZJXSA-N	0	0	432.642	4.064	10	30		IIEERN
O=C(/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21)c1ccc([N+](=O)[O-])cc1	ZINC000013302011	527661489	/nfs/dbraw/zinc/66/14/89/527661489.db2.gz	HKLAWFRMVFDQEA-NMWGTECJSA-N	0	0	437.253	4.202	10	30		IIEERN
Cc1ccccc1[C@@H]1C[C@H]1C(=O)NCc1cn(C)nc1NC(=O)[C@H]1C[C@H]1c1ccccc1C	ZINC000328593540	569584550	/nfs/dbraw/zinc/58/45/50/569584550.db2.gz	HBENWVGAJHXQRW-XQUALCHDSA-N	0	0	442.563	5.039	10	30		IIEERN
COc1ccc([C@@H]2CC(=O)c3cc(C#N)c(=O)n(-c4cc(C)ccc4C)c3C2)cc1OC	ZINC000032985464	525239403	/nfs/dbraw/zinc/23/94/03/525239403.db2.gz	BCAPKXRQZBWAPP-SFHVURJKSA-N	0	0	428.488	4.256	10	30		IIEERN
C[C@H](O)[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](C=O)OCc1ccccc1	ZINC000059582052	525832284	/nfs/dbraw/zinc/83/22/84/525832284.db2.gz	KOOJXHLFDULJNO-XVZMSMGLSA-N	0	0	434.532	4.322	10	30		IIEERN
COc1ccc(/C=N/n2cnn3c(SCc4cccc(C(F)(F)F)c4)nnc23)cc1	ZINC000020247925	557003136	/nfs/dbraw/zinc/00/31/36/557003136.db2.gz	AHNBTGVPQXKSFE-AUEPDCJTSA-N	0	0	432.431	4.128	10	30		IIEERN
COc1ccc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)cc1OCc1ccc(F)cc1	ZINC000020259314	557004142	/nfs/dbraw/zinc/00/41/42/557004142.db2.gz	ANFARYYDRDFHJY-ZMOGYAJESA-N	0	0	448.903	4.379	10	30		IIEERN
CCCC(=O)O[C@]1(C(C)=O)CCC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	ZINC000004213039	562942680	/nfs/dbraw/zinc/94/26/80/562942680.db2.gz	IYBYNRHXGXDDDS-VRRJBYJJSA-N	0	0	428.569	4.326	10	30	in-man	IIEERN
Cc1c(C(=O)ON=Cc2ccc(OC(F)(F)F)cc2)sc2nc(C(F)(F)F)nn12	ZINC000254907369	568645114	/nfs/dbraw/zinc/64/51/14/568645114.db2.gz	HANXSMQWDXYPFL-UHFFFAOYSA-N	0	0	438.309	4.208	10	30		IIEERN
C/C(=N/OCC(=O)OCC(=O)c1ccc(-c2ccccc2)cc1)c1ccc2c(c1)OCO2	ZINC000059547198	518454585	/nfs/dbraw/zinc/45/45/85/518454585.db2.gz	YIEKVSDZFKKOPL-ONUIUJJFSA-N	0	0	431.444	4.249	10	30		IIEERN
CC(N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1Cl)c1ccco1	ZINC000009441589	518465560	/nfs/dbraw/zinc/46/55/60/518465560.db2.gz	HBERMMNWJMWMCR-UDWIEESQSA-N	0	0	434.861	4.478	10	30		IIEERN
COc1ccc(-c2csc(C3=C(N)N(c4ccc(Cl)cc4)CC3=O)n2)cc1OC	ZINC000003885572	555950846	/nfs/dbraw/zinc/95/08/46/555950846.db2.gz	ZRQHGSPOHHUEBP-UHFFFAOYSA-N	0	0	427.913	4.197	10	30		IIEERN
CC(=O)[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1	ZINC000095933642	557334733	/nfs/dbraw/zinc/33/47/33/557334733.db2.gz	FAUDZCZTJBYQKD-BQDKZIIRSA-N	0	0	426.553	4.073	10	30		IIEERN
C=CCN(c1ccccc1)S(=O)(=O)c1cc2c(cc1Br)C[C@H](C)N2C(C)=O	ZINC000040450567	518816909	/nfs/dbraw/zinc/81/69/09/518816909.db2.gz	XOCWXOBOMBVPBO-AWEZNQCLSA-N	0	0	449.370	4.128	10	30		IIEERN
C=CCNC(=O)c1cn(C2CCCC2)cc(C(=O)N2CCC[C@H](c3ccccc3)CC2)c1=O	ZINC000012329978	518942911	/nfs/dbraw/zinc/94/29/11/518942911.db2.gz	CYRAJCNTBDAABB-NRFANRHFSA-N	0	0	447.579	4.289	10	30		IIEERN
CCN1C(=O)C[C@@H](C(=O)Nc2ccc(Cl)cc2)S/C1=N\c1ccc2c(c1)OCO2	ZINC000001017243	521520590	/nfs/dbraw/zinc/52/05/90/521520590.db2.gz	MIAXBLTXDHCHHR-DVCONVQISA-N	0	0	431.901	4.049	10	30		IIEERN
C[C@H](NC(=O)Cc1cccc2ccccc21)C(=O)Nc1cccc(C#Cc2ccccn2)c1	ZINC000040051054	524990094	/nfs/dbraw/zinc/99/00/94/524990094.db2.gz	OQSGDTWFSYDUQP-FQEVSTJZSA-N	0	0	433.511	4.321	10	30		IIEERN
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](O)[C@@H]1OC[C@H](O)[C@H]1O	ZINC000254813038	574421890	/nfs/dbraw/zinc/42/18/90/574421890.db2.gz	NWGKJDSIEKMTRX-FUYRGHLZSA-N	0	0	428.610	4.049	10	30	endogenous,in-man	IIEERN
C=CCN(CC(=O)N(Cc1ccc(C)o1)Cc1ccccc1)C(=O)Cc1ccc(OC)cc1	ZINC000035765461	518746556	/nfs/dbraw/zinc/74/65/56/518746556.db2.gz	OWLQZGQZUNBWDV-UHFFFAOYSA-N	0	0	446.547	4.383	10	30		IIEERN
C=CCn1c2nn(CN(C)Cc3ccccc3Cl)c(=S)n2c2ccccc2c1=O	ZINC000012555468	519272715	/nfs/dbraw/zinc/27/27/15/519272715.db2.gz	XNRONOBTHBBLIC-UHFFFAOYSA-N	0	0	425.945	4.109	10	30		IIEERN
Cc1cc(C)nc(SCC(=O)Nc2c(C(N)=O)sc(=S)n2-c2ccccc2)n1	ZINC000054363715	524595129	/nfs/dbraw/zinc/59/51/29/524595129.db2.gz	KCZLJQCOQBQHGV-UHFFFAOYSA-N	0	0	431.568	4.154	10	30		IIEERN
CC(=O)Nc1ccc(NC2=CC(=NS(=O)(=O)c3ccccc3)c3ccccc3C2=O)cc1	ZINC000008974323	562966418	/nfs/dbraw/zinc/96/64/18/562966418.db2.gz	DGHVTGHUMONQMT-HPNDGRJYSA-N	0	0	445.500	4.015	10	30		IIEERN
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](O)[C@@H]1OC[C@@H](O)[C@@H]1O	ZINC000100168592	571802641	/nfs/dbraw/zinc/80/26/41/571802641.db2.gz	NWGKJDSIEKMTRX-WYLPGFLQSA-N	0	0	428.610	4.049	10	30	endogenous,in-man	IIEERN
C=CCNC(=O)c1ccc(Oc2ccc(NS(=O)(=O)c3cc(C)ccc3C)cn2)cc1	ZINC000065320241	518937747	/nfs/dbraw/zinc/93/77/47/518937747.db2.gz	SETBJTPMZCKPIJ-UHFFFAOYSA-N	0	0	437.521	4.207	10	30		IIEERN
CCN(CC)S(=O)(=O)c1ccc(N=NCc2c(Cl)cccc2Cl)c([N+](=O)[O-])c1	ZINC000012570728	520798392	/nfs/dbraw/zinc/79/83/92/520798392.db2.gz	NYYHOCVWAFTFMW-RGVLZGJSSA-N	0	0	445.328	4.378	10	30		IIEERN
S=C1N=NC(c2cc(-c3ccccc3)n[nH]2)N1N=Cc1ccc(Br)s1	ZINC000002596778	562928318	/nfs/dbraw/zinc/92/83/18/562928318.db2.gz	HHBWEIPXSCZNHO-UHFFFAOYSA-N	0	0	431.344	4.330	10	30		IIEERN
C=CCC[C@@H](O)CNc1ccc(-n2nc(OCCOCC)nc2-c2ccccc2C)cc1	ZINC000036145740	518721351	/nfs/dbraw/zinc/72/13/51/518721351.db2.gz	GSZNRPHLQSVGQJ-JOCHJYFZSA-N	0	0	436.556	4.397	10	30		IIEERN
CCCCCCCCCCCCNC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@@H]21	ZINC000169682524	520009426	/nfs/dbraw/zinc/00/94/26/520009426.db2.gz	RXLSFDMXVKXKLR-SXEONFLVSA-N	0	0	441.609	4.420	10	30		IIEERN
Cc1ccc(/N=C2/SCCCN2C(=O)CCN2C(=O)c3ccccc3C2=O)cc1Cl	ZINC000012542053	525970155	/nfs/dbraw/zinc/97/01/55/525970155.db2.gz	WVCQLFXBGAIHNJ-ZNTNEXAZSA-N	0	0	441.940	4.288	10	30		IIEERN
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1)C31CC1	ZINC000001187943	555675009	/nfs/dbraw/zinc/67/50/09/555675009.db2.gz	WGCPBYBEOQDXQU-CPAUXJNLSA-N	0	0	437.839	4.039	10	30		IIEERN
Cc1cc(C(=O)ONC(=N)c2ccc(C)c(F)c2)nn1Cc1c(Cl)cccc1Cl	ZINC000012370047	524194086	/nfs/dbraw/zinc/19/40/86/524194086.db2.gz	QVKSPEZPEXLORG-UHFFFAOYSA-N	0	0	435.286	4.471	10	30		IIEERN
C=CCNC(=O)c1cn(C2CCCC2)cc(C(=O)N2CCC[C@@H](c3ccccc3)CC2)c1=O	ZINC000012329973	518943385	/nfs/dbraw/zinc/94/33/85/518943385.db2.gz	CYRAJCNTBDAABB-OAQYLSRUSA-N	0	0	447.579	4.289	10	30		IIEERN
C=CCOC(=O)[C@H]1CC=CC[C@@H]1C(=O)Nc1cc(Br)cc(Br)c1	ZINC000020161109	568855716	/nfs/dbraw/zinc/85/57/16/568855716.db2.gz	LCTPATMWFWBYGR-GJZGRUSLSA-N	0	0	443.135	4.462	10	30		IIEERN
CCOC(=O)[C@@H]1/C(=N/c2ccc(C)cc2)C[C@](C)(O)[C@@H](C(=O)OCC)[C@@H]1c1ccccc1	ZINC000136370482	569262886	/nfs/dbraw/zinc/26/28/86/569262886.db2.gz	XMJCLMLDGIBSHF-HQPWBYKYSA-N	0	0	437.536	4.365	10	30		IIEERN
COCCCn1nccc1[C@H]1OCC[C@@H]1C(=O)NCc1csc(-c2ccccc2)n1	ZINC000328607128	569318258	/nfs/dbraw/zinc/31/82/58/569318258.db2.gz	UPOYIDQJCBWHGK-ICSRJNTNSA-N	0	0	426.542	4.277	10	30		IIEERN
CCCCCCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000059565750	519997382	/nfs/dbraw/zinc/99/73/82/519997382.db2.gz	UFSKIYBOKFBSOA-GNADVCDUSA-N	0	0	432.642	4.064	10	30		IIEERN
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccc(Cl)cc1Cl	ZINC000033685325	520785061	/nfs/dbraw/zinc/78/50/61/520785061.db2.gz	NZBCWULUNISBIH-JAIQZWGSSA-N	0	0	445.328	4.378	10	30		IIEERN
COc1ccc(/N=C2/NC(=O)/C(=C/c3cc(OC)c(O)cc3Br)S2)cc1	ZINC000015931914	523467736	/nfs/dbraw/zinc/46/77/36/523467736.db2.gz	UIOPXDZDKQWNHQ-PXNMLYILSA-N	0	0	435.299	4.064	10	30		IIEERN
C=CCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1cccnc1	ZINC000014110255	568824720	/nfs/dbraw/zinc/82/47/20/568824720.db2.gz	NUPYOGDWAZDRME-UHFFFAOYSA-N	0	0	434.550	4.380	10	30		IIEERN
COc1cc(C(=O)Nc2nc3nc4ccccc4n3cc2C#N)ccc1OCCC(C)C	ZINC000048524443	569257982	/nfs/dbraw/zinc/25/79/82/569257982.db2.gz	LKBDRPYXKYYMPI-UHFFFAOYSA-N	0	0	429.480	4.440	10	30		IIEERN
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](O)[C@@H]1OC[C@H](O)[C@@H]1O	ZINC000105442129	571843278	/nfs/dbraw/zinc/84/32/78/571843278.db2.gz	NWGKJDSIEKMTRX-RAXMXBBVSA-N	0	0	428.610	4.049	10	30	endogenous,in-man	IIEERN
C=C(C)[C@@H]1CC=C(CN2C[C@H](NC(=O)c3cc(C)nc4ccccc43)C[C@H]2C(=O)OC)CC1	ZINC000055342384	518643855	/nfs/dbraw/zinc/64/38/55/518643855.db2.gz	UKFUPTULQSIAPI-OTPAQWSUSA-N	0	0	447.579	4.192	10	30		IIEERN
Cc1ccc(S(=O)(=O)N/N=C2/C[C@@H](c3ccccc3)Oc3ccccc32)cc1[N+](=O)[O-]	ZINC000037394249	525515718	/nfs/dbraw/zinc/51/57/18/525515718.db2.gz	CCISTABPXVHTBI-PJJVEECESA-N	0	0	437.477	4.110	10	30		IIEERN
Cc1cc(C)n(C(=O)CSc2nnc(NN=Cc3cccc(Oc4ccccc4)c3)[nH]2)n1	ZINC000020352969	557009530	/nfs/dbraw/zinc/00/95/30/557009530.db2.gz	DKBQCEOJQSHCGH-YDZHTSKRSA-N	0	0	447.524	4.289	10	30		IIEERN
N#C/N=C(/N)c1sc2nc3c(c(-c4ccc(Br)cc4)c2c1N)CCCC3	ZINC000013764449	563005508	/nfs/dbraw/zinc/00/55/08/563005508.db2.gz	HZZUVYBZKGVJCZ-UHFFFAOYSA-N	0	0	426.343	4.373	10	30		IIEERN
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@@H](O)[C@@H]1O	ZINC000072186787	571781091	/nfs/dbraw/zinc/78/10/91/571781091.db2.gz	HVUMOYIDDBPOLL-CJTFWIGWSA-N	0	0	430.626	4.273	10	30	endogenous,in-man	IIEERN
C=C(C)[C@@H]1CC=C(CN2C[C@@H](Sc3nc(C)cc(C)n3)C[C@H]2C(=O)NC(C)C)CC1	ZINC000012155164	518644687	/nfs/dbraw/zinc/64/46/87/518644687.db2.gz	PYYDKWFODUNRMW-FSSWDIPSSA-N	0	0	428.646	4.456	10	30		IIEERN
CCO[C@@H](C)OCC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	ZINC000077292242	520261039	/nfs/dbraw/zinc/26/10/39/520261039.db2.gz	NQYVLOHQIOJQLB-VNKWOEOHSA-N	0	0	448.575	4.188	10	30	in-vitro	IIEERN
O=C(Oc1ccccc1/C=N\n1c(=O)c2ccccc2nc1-c1ccco1)c1ccco1	ZINC000012469030	526447334	/nfs/dbraw/zinc/44/73/34/526447334.db2.gz	MJLIHHXCAKOMAH-MYYYXRDXSA-N	0	0	425.400	4.351	10	30		IIEERN
O=S(=O)(N/N=C/c1cc(OCc2ccccc2)ccc1Br)c1ccccc1	ZINC000020522781	527203096	/nfs/dbraw/zinc/20/30/96/527203096.db2.gz	YHVDOJNWOKAIFP-HYARGMPZSA-N	0	0	445.338	4.341	10	30		IIEERN
CS(=O)(=O)OC[C@H]1CN(Cc2cc(Cl)ccc2Cl)c2cc(Cl)ccc2O1	ZINC000575444754	568884671	/nfs/dbraw/zinc/88/46/71/568884671.db2.gz	IRBOATYPTKKQES-CQSZACIVSA-N	0	0	436.744	4.391	10	30		IIEERN
C=C(CC(=O)O[C@](F)(C(F)F)C(F)(F)F)C(=O)O[C@@](F)(C(F)F)C(F)(F)F	ZINC000103762377	518649162	/nfs/dbraw/zinc/64/91/62/518649162.db2.gz	XFCHMKSFNRASDB-BDAKNGLRSA-N	0	0	430.141	4.006	10	30		IIEERN
C=CCOC(=O)[C@@H](N)Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1	ZINC000095748796	518974703	/nfs/dbraw/zinc/97/47/03/518974703.db2.gz	LSYZWILWBZGXQL-SANMLTNESA-N	0	0	437.543	4.322	10	30		IIEERN
CCN(CC)C(=O)c1sc(NC(=O)/C=C\c2ccc(OC)c(OC)c2)c(C#N)c1C	ZINC000033367145	520566877	/nfs/dbraw/zinc/56/68/77/520566877.db2.gz	FJEPBSLUWZYCBZ-LUAWRHEFSA-N	0	0	427.526	4.079	10	30		IIEERN
COCCCOc1cc(C[C@H](C[C@H](C=O)NC(=O)OC(C)(C)C)C(C)C)ccc1OC	ZINC000067175792	523408501	/nfs/dbraw/zinc/40/85/01/523408501.db2.gz	KFDRZNSEFRKMIT-WOJBJXKFSA-N	0	0	437.577	4.408	10	30		IIEERN
Cc1ccc(C2=NN(C(=O)CO/N=C/c3cccc([N+](=O)[O-])c3)[C@H](c3ccco3)C2)cc1	ZINC000012974823	524232927	/nfs/dbraw/zinc/23/29/27/524232927.db2.gz	JLHIXOUIZKVVCR-GQBLCDNYSA-N	0	0	432.436	4.225	10	30		IIEERN
O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N=NCc1ccc(Cl)c(Cl)c1	ZINC000012562147	527338504	/nfs/dbraw/zinc/33/85/04/527338504.db2.gz	VWDFOIVTRCIIQM-RGVLZGJSSA-N	0	0	443.312	4.132	10	30		IIEERN
O=C(N=C(NCc1ccncc1)Nc1ccc2c(c1)OCO2)c1ccc(F)c(Cl)c1	ZINC000035481063	527659860	/nfs/dbraw/zinc/65/98/60/527659860.db2.gz	MLSTZGLEWVWYLS-UHFFFAOYSA-N	0	0	426.835	4.001	10	30		IIEERN
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@@H]1OC[C@H](O)[C@H]1O	ZINC000248248032	574420873	/nfs/dbraw/zinc/42/08/73/574420873.db2.gz	HVUMOYIDDBPOLL-ZQRMPTRQSA-N	0	0	430.626	4.273	10	30	endogenous,in-man	IIEERN