smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OCC	ZINC000009177861	124041008	/nfs/dbraw/zinc/04/10/08/124041008.db2.gz	VWDHQFWFYSUEOR-IUKMQXEJSA-N	0	0	494.588	3.628	50	30		JHEARN
N#Cc1ccc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)cc1	ZINC000003303720	194273964	/nfs/dbraw/zinc/27/39/64/194273964.db2.gz	KHJZNESIHQNQRP-UHFFFAOYSA-N	0	0	495.944	3.759	50	30		JHEARN
N#Cc1ccc(COC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccccc2F)cc1	ZINC000003344490	194292268	/nfs/dbraw/zinc/29/22/68/194292268.db2.gz	YQYMBXIIDHRINA-JOCHJYFZSA-N	0	0	450.491	3.556	50	30		JHEARN
COc1ccc(CCN2C(=O)[C@](NC(=O)C3CC3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1OC	ZINC000003627355	194343286	/nfs/dbraw/zinc/34/32/86/194343286.db2.gz	BLZPLQLLZYZJDP-DEOSSOPVSA-N	0	0	494.510	3.559	50	30		JHEARN
CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2cc(OC)c(O)c(OC)c2)C1=O	ZINC000006378639	194424934	/nfs/dbraw/zinc/42/49/34/194424934.db2.gz	JZBMBKNHMQGWKG-PDGQHHTCSA-N	0	0	457.504	3.962	50	30		JHEARN
CC1(C)CC2=C(C(=O)C1)[C@](NC(=O)c1ccc(F)cc1)(C(F)(F)F)C(=O)N2Cc1cccnc1	ZINC000008666639	194473524	/nfs/dbraw/zinc/47/35/24/194473524.db2.gz	BYDUPCPCXXJEEO-HSZRJFAPSA-N	0	0	475.442	3.937	50	30		JHEARN
C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)N[C@@H](c2ccccc2)c2ccc(Cl)cc2)C1=O	ZINC000009222566	194607603	/nfs/dbraw/zinc/60/76/03/194607603.db2.gz	OYAGWMOUMIBEKH-OZXSUGGESA-N	0	0	472.932	3.884	50	30		JHEARN
C[C@H]1CCc2c(C#N)c(NC(=O)COC(=O)[C@@]34CCC(=O)N3c3ccccc3S4)sc2C1	ZINC000009633314	194833478	/nfs/dbraw/zinc/83/34/78/194833478.db2.gz	RYPUMMYGPWXSDY-NPMABZOXSA-N	0	0	467.572	3.855	50	30		JHEARN
O=C(C=Cc1ccc(Cl)cc1Cl)OCC(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1	ZINC000009641219	194845531	/nfs/dbraw/zinc/84/55/31/194845531.db2.gz	XUXCXUTUYMSZBP-VQHVLOKHSA-N	0	0	496.372	3.659	50	30		JHEARN
N#Cc1cccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Oc2ccccc2)c1	ZINC000009870824	195006032	/nfs/dbraw/zinc/00/60/32/195006032.db2.gz	ZYEUTFKORUISGT-UHFFFAOYSA-N	0	0	463.515	3.624	50	30		JHEARN
C[C@@H]1C[C@H](C)CN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCc2ccc3c(c2)OCO3)C1	ZINC000012602656	195047859	/nfs/dbraw/zinc/04/78/59/195047859.db2.gz	LPHKLNWUCJZICA-ZIFCJYIRSA-N	0	0	457.534	3.764	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1C	ZINC000012615858	195054830	/nfs/dbraw/zinc/05/48/30/195054830.db2.gz	JZSCUQHRSCAMHF-XMMPIXPASA-N	0	0	464.562	3.613	50	30		JHEARN
C[C@@H](Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)C(=O)Nc1ccc(C#N)cc1	ZINC000012630959	195063164	/nfs/dbraw/zinc/06/31/64/195063164.db2.gz	GLTIUKOQBGDWFA-QGZVFWFLSA-N	0	0	492.557	3.959	50	30		JHEARN
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)N[C@H]1CCCCNC1=O	ZINC000012660859	195080661	/nfs/dbraw/zinc/08/06/61/195080661.db2.gz	MCPMIWGRLMMYAQ-IWIWXMQLSA-N	0	0	498.664	3.995	50	30	biogenic	JHEARN
CCC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)COC(=O)c3ccc(-n4cncn4)nc3)sc2C1	ZINC000012789529	195130740	/nfs/dbraw/zinc/13/07/40/195130740.db2.gz	DVLYOHVBKXNRTG-MRXNPFEDSA-N	0	0	478.578	3.932	50	30		JHEARN
CC(=O)OCC(=O)[C@@]12O[C@@H]1C[C@H]1[C@@H]3C[C@@H](F)[C@@]4(Br)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C	ZINC000012877353	195166880	/nfs/dbraw/zinc/16/68/80/195166880.db2.gz	KUOJQAZLNDYULZ-JQVMIWDQSA-N	0	0	487.406	3.735	50	30	biogenic	JHEARN
COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C(=O)C(=C(O)C3CC3)[C@H]2c2cc(C)ccc2C)c1	ZINC000058306449	195376757	/nfs/dbraw/zinc/37/67/57/195376757.db2.gz	HJSRPRSAVMJJJG-OAQYLSRUSA-N	0	0	463.486	3.756	50	30		JHEARN
C=CCNC(=O)[C@H]1CCCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(CCC)cc3)cc2)C1	ZINC000021706818	195319644	/nfs/dbraw/zinc/31/96/44/195319644.db2.gz	WDECSRASGVUSBG-NRFANRHFSA-N	0	0	469.607	3.594	50	30		JHEARN
C#Cc1cccc(N(CC(=O)NC)C(=O)/C=C\c2c(C)nn(-c3ccc(F)cc3)c2Cl)c1	ZINC000096032840	533346350	/nfs/dbraw/zinc/34/63/50/533346350.db2.gz	WEYPEYXTQPHIGS-SEYXRHQNSA-N	0	0	450.901	3.747	50	30		JHEARN
C=CCN1C2=C(C(=O)N([C@H](C)C(=O)Nc3ccc(F)cc3)C2)[C@H](c2ccccc2Cl)NC1=O	ZINC000096279435	130023556	/nfs/dbraw/zinc/02/35/56/130023556.db2.gz	KVYUGSBXQMVUBG-SZNDQCEHSA-N	0	0	468.916	3.855	50	30		JHEARN
COc1c2c(cc([C@@H]3C(C(=O)c4cccs4)=C(O)C(=O)N3Cc3ccncc3)c1OC)OCO2	ZINC000096335794	130071915	/nfs/dbraw/zinc/07/19/15/130071915.db2.gz	NGCPZDMAHSVWEQ-GOSISDBHSA-N	0	0	480.498	3.668	50	30		JHEARN
COc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000102507100	130161728	/nfs/dbraw/zinc/16/17/28/130161728.db2.gz	MQGUFFUTYFEIIK-IUKMQXEJSA-N	0	0	494.588	3.626	50	30		JHEARN
COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1	ZINC000102518337	130171224	/nfs/dbraw/zinc/17/12/24/130171224.db2.gz	YEIALMXFGVKLJU-ZHHPLPSFSA-N	0	0	490.512	3.738	50	30		JHEARN
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@H]3c3ccccc3)oc21	ZINC000102527409	130179503	/nfs/dbraw/zinc/17/95/03/130179503.db2.gz	FYHFGRVUDPBNIR-AYWGPLOBSA-N	0	0	476.529	3.585	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1	ZINC000102529676	130183113	/nfs/dbraw/zinc/18/31/13/130183113.db2.gz	QGQKNZQDYFJKCN-YDJIHCHBSA-N	0	0	466.881	3.957	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccccc1OC	ZINC000102557798	130206941	/nfs/dbraw/zinc/20/69/41/130206941.db2.gz	KJFPVHHVMKYYPC-PRPYNDMISA-N	0	0	453.535	3.794	50	30		JHEARN
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@H]2c2ccccc2F)s1	ZINC000102598711	130219877	/nfs/dbraw/zinc/21/98/77/130219877.db2.gz	OPSBYEDMBVNANY-LDQGIYSBSA-N	0	0	451.479	3.935	50	30		JHEARN
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@@H]3c3cccc(Cl)c3)oc21	ZINC000102642380	130229003	/nfs/dbraw/zinc/22/90/03/130229003.db2.gz	AUYPLLUZGBLSGO-HOGKFDNTSA-N	0	0	496.947	3.849	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1	ZINC000102694257	130240376	/nfs/dbraw/zinc/24/03/76/130240376.db2.gz	ISEXWFLEKFLIGO-MRJHHRETSA-N	0	0	480.473	3.644	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(OC)c2OC)cc1	ZINC000102709715	130255711	/nfs/dbraw/zinc/25/57/11/130255711.db2.gz	GODBWRWLMTXBMK-YDJIHCHBSA-N	0	0	450.447	3.635	50	30		JHEARN
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1	ZINC000102737052	130281849	/nfs/dbraw/zinc/28/18/49/130281849.db2.gz	SRRBFRJTDOSBMX-LEQIOXTRSA-N	0	0	488.500	3.627	50	30		JHEARN
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3cccc([N+](=O)[O-])c3)ccc2O1	ZINC000102737031	130281894	/nfs/dbraw/zinc/28/18/94/130281894.db2.gz	JLLNJLVJTQFVEQ-XTNNDJGYSA-N	0	0	488.500	3.627	50	30		JHEARN
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccs2)c1C	ZINC000102739559	130284686	/nfs/dbraw/zinc/28/46/86/130284686.db2.gz	VLZVBASHIQAHPQ-ASBZNUFUSA-N	0	0	465.531	3.887	50	30		JHEARN
CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(C(=O)OC)cc1	ZINC000102864513	130336501	/nfs/dbraw/zinc/33/65/01/130336501.db2.gz	LHZKHJVORKZAIN-WZLGSTDNSA-N	0	0	492.572	3.560	50	30		JHEARN
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2F)c1C	ZINC000102872608	130344308	/nfs/dbraw/zinc/34/43/08/130344308.db2.gz	KOGVPGZODLVKAU-IAMBOQNYSA-N	0	0	494.523	3.656	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cc(OC)ccc2OC)cc1	ZINC000102876588	130348907	/nfs/dbraw/zinc/34/89/07/130348907.db2.gz	JLHXWWBUFBZBCE-ZHHPLPSFSA-N	0	0	460.486	3.729	50	30		JHEARN
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)s1	ZINC000102880312	130355707	/nfs/dbraw/zinc/35/57/07/130355707.db2.gz	VCZIOAGWRBETAO-JBCNATCCSA-N	0	0	469.607	3.637	50	30		JHEARN
COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c(OC)c1	ZINC000102883236	130363145	/nfs/dbraw/zinc/36/31/45/130363145.db2.gz	MVABRULKTQEAIS-UGYXAWDVSA-N	0	0	457.910	3.958	50	30		JHEARN
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c1	ZINC000102883379	130363833	/nfs/dbraw/zinc/36/38/33/130363833.db2.gz	XPNKGINVNPBNGN-BQHDEFSVSA-N	0	0	457.910	3.958	50	30		JHEARN
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2F)c1C	ZINC000102926662	130398253	/nfs/dbraw/zinc/39/82/53/130398253.db2.gz	GNPISHHCWOOVMW-IAMBOQNYSA-N	0	0	477.492	3.964	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCOC)cc1OCC	ZINC000102926922	130398864	/nfs/dbraw/zinc/39/88/64/130398864.db2.gz	MBMVEIFQNPHHKQ-RPUIFAKWSA-N	0	0	481.545	3.876	50	30		JHEARN
CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)cc1OCC	ZINC000102927326	130399614	/nfs/dbraw/zinc/39/96/14/130399614.db2.gz	GWLCUECTNXWUAS-MOBKVPTQSA-N	0	0	465.506	3.786	50	30		JHEARN
C#CCN(Cc1nc2cc(OC)c(OC)cc2c(N2CCC(C(=O)OC)CC2)n1)C1CCCCC1	ZINC000011869039	518263450	/nfs/dbraw/zinc/26/34/50/518263450.db2.gz	MTAVMOCQOZGGQF-UHFFFAOYSA-N	0	0	480.609	3.804	50	30		JHEARN
C#CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3ccc(OC)cc3)n2)cc1	ZINC000015670213	518328607	/nfs/dbraw/zinc/32/86/07/518328607.db2.gz	WVEVINSBMQIKMB-NRFANRHFSA-N	0	0	466.501	3.527	50	30		JHEARN
CC(=NN=C(N)Sc1cc(O)n(-c2ccc(Br)cc2)c1O)c1cccs1	ZINC000016675868	518459188	/nfs/dbraw/zinc/45/91/88/518459188.db2.gz	DWFVUIWEJUAGOA-DGURAOSJSA-N	0	0	451.371	3.615	50	30		JHEARN
C=CCC[C@@H](O)CN(CCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1	ZINC000036309567	518715326	/nfs/dbraw/zinc/71/53/26/518715326.db2.gz	ULSBXFDAHUQPPY-OFNKIYASSA-N	0	0	476.614	3.668	50	30		JHEARN
C=CCC[C@@H](O)CN(CCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1	ZINC000036310143	518716433	/nfs/dbraw/zinc/71/64/33/518716433.db2.gz	LXMOYNFEOQHFJI-OFNKIYASSA-N	0	0	476.614	3.668	50	30		JHEARN
C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)C[C@@H](O)COCC(C)C	ZINC000036309708	518751222	/nfs/dbraw/zinc/75/12/22/518751222.db2.gz	GKKPJRJKIVLCBZ-QPPBQGQZSA-N	0	0	490.641	3.914	50	30		JHEARN
C=CCN1C(=O)/C(=C/c2cc(I)c(OC(C)=O)c(OC)c2)SC1=S	ZINC000015016802	518823759	/nfs/dbraw/zinc/82/37/59/518823759.db2.gz	KEGAONXMAFFXQN-JYRVWZFOSA-N	0	0	475.329	3.612	50	30		JHEARN
C=CCN1C(C(C)=O)=C(OC(=O)COc2ccc3ccccc3c2)c2ccccc2S1(=O)=O	ZINC000021149342	518852040	/nfs/dbraw/zinc/85/20/40/518852040.db2.gz	GOTASERVLPEESD-UHFFFAOYSA-N	0	0	463.511	3.910	50	30		JHEARN
C=CCN1C2=C(C(=O)N([C@H](Cc3ccccc3)C(=O)NCC(C)C)C2)[C@@H](c2cccc(C)c2)NC1=O	ZINC000035965600	518857789	/nfs/dbraw/zinc/85/77/89/518857789.db2.gz	VBLXTMRZDNQACH-ZEQKJWHPSA-N	0	0	486.616	3.727	50	30		JHEARN
C=CCN1C2=C(C(=O)N([C@H](C(=O)NCC(C)C)c3ccccc3)C2)[C@@H](c2cccc(F)c2)NC1=O	ZINC000035968664	518858085	/nfs/dbraw/zinc/85/80/85/518858085.db2.gz	RXCJLCSBMKOIHN-RPWUZVMVSA-N	0	0	476.552	3.688	50	30		JHEARN
C=CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(Cl)cc1)=C(O)C(=O)N2C[C@H]1CCCO1	ZINC000009556945	518876735	/nfs/dbraw/zinc/87/67/35/518876735.db2.gz	WZKMZULDVNCVRR-DWXRJYCRSA-N	0	0	478.932	3.784	50	30		JHEARN
C=CCN1c2ccccc2[C@@]2(c3c(oc4ccccc4c3=O)C(=O)N2CCCOC(C)C)C1=O	ZINC000009431958	518879480	/nfs/dbraw/zinc/87/94/80/518879480.db2.gz	BGAKCQUCZLKOFL-HHHXNRCGSA-N	0	0	458.514	3.840	50	30		JHEARN
C=CCNC(=O)c1cn(C2CCCC2)cc(C(=O)N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)c1=O	ZINC000015068909	518943396	/nfs/dbraw/zinc/94/33/96/518943396.db2.gz	MFKFCGQXHOMLQV-GOSISDBHSA-N	0	0	473.577	3.775	50	30		JHEARN
C=CCNc1cc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)ccc1[N+](=O)[O-]	ZINC000009211012	518961095	/nfs/dbraw/zinc/96/10/95/518961095.db2.gz	KLQWOLNLBHZMGR-UHFFFAOYSA-N	0	0	452.536	3.857	50	30		JHEARN
C=CCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCc2ccc(OC)cc2)C1=O	ZINC000002367880	518964183	/nfs/dbraw/zinc/96/41/83/518964183.db2.gz	KADCCTSNZXLZKZ-CYVLTUHYSA-N	0	0	478.599	3.745	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(F)cccc3Cl)c(=O)n2[C@H]1c1ccc(OC)cc1	ZINC000002279611	518970289	/nfs/dbraw/zinc/97/02/89/518970289.db2.gz	JZXKXMYGEHIIBV-WLJFKGHSSA-N	0	0	498.963	3.766	50	30		JHEARN
C=CCOC(=O)c1sc2[nH]c(CN(Cc3ccccc3)C[C@@H](O)COCC(C)C)nc(=O)c2c1C	ZINC000036206780	518981192	/nfs/dbraw/zinc/98/11/92/518981192.db2.gz	VXUFHFAVFRGLIE-HXUWFJFHSA-N	0	0	499.633	3.672	50	30		JHEARN
C=CCOc1c(Br)cc(Br)cc1/C=C1/SC(NC(C)=O)=NC1=O	ZINC000012464535	519002456	/nfs/dbraw/zinc/00/24/56/519002456.db2.gz	VPPHCMCZQGTONJ-WUXMJOGZSA-N	0	0	460.147	3.883	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000016731716	519020645	/nfs/dbraw/zinc/02/06/45/519020645.db2.gz	URSXXUUORVEISR-NRFANRHFSA-N	0	0	452.463	3.774	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000016731719	519021594	/nfs/dbraw/zinc/02/15/94/519021594.db2.gz	URSXXUUORVEISR-OAQYLSRUSA-N	0	0	452.463	3.774	50	30		JHEARN
C=CCOc1ccc(C(=O)N(Cc2cccc(Br)c2)[C@H]2CCS(=O)(=O)C2)cc1	ZINC000009345727	519025318	/nfs/dbraw/zinc/02/53/18/519025318.db2.gz	RSNZQLMQRSGATH-IBGZPJMESA-N	0	0	464.381	3.843	50	30		JHEARN
C=CCSc1nnc2c(n1)O[C@@H](c1cc3c(cc1[N+](=O)[O-])OCO3)N(C(C)=O)c1ccccc1-2	ZINC000015016103	519092130	/nfs/dbraw/zinc/09/21/30/519092130.db2.gz	BPWCNRAEXBNLJK-NRFANRHFSA-N	0	0	479.474	3.898	50	30		JHEARN
C=CCn1c(CC(=O)Nc2ccccc2Cl)nnc1SCc1nc2ccccc2c(=O)[nH]1	ZINC000009302521	519175579	/nfs/dbraw/zinc/17/55/79/519175579.db2.gz	IIQNPALGZXOPMU-UHFFFAOYSA-N	0	0	466.954	3.828	50	30		JHEARN
C=CCn1c(CC(=O)Nc2ccccc2C)nnc1SCC(=O)N1CCc2ccccc2C1	ZINC000009263633	519175696	/nfs/dbraw/zinc/17/56/96/519175696.db2.gz	OCGVTDVXDGITMT-UHFFFAOYSA-N	0	0	461.591	3.631	50	30		JHEARN
C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C	ZINC000009262276	519177956	/nfs/dbraw/zinc/17/79/56/519177956.db2.gz	XWYFVKPRBVZXEI-UHFFFAOYSA-N	0	0	498.540	3.523	50	30		JHEARN
C=CCn1c(CN(C(=O)c2ccc(F)cc2)C2CC2)cnc1S(=O)(=O)Cc1ccccc1	ZINC000036031209	519178203	/nfs/dbraw/zinc/17/82/03/519178203.db2.gz	NNQQIXVHHJGRIX-UHFFFAOYSA-N	0	0	453.539	3.987	50	30		JHEARN
C=CCn1c(SCC(=O)NC(=O)NCCOC)nnc1-c1cc2c(s1)CC[C@H](C(C)(C)C)C2	ZINC000009944583	519204353	/nfs/dbraw/zinc/20/43/53/519204353.db2.gz	LFYRBACNCAALTF-INIZCTEOSA-N	0	0	491.683	3.908	50	30		JHEARN
C=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2sc3c(c2c1=O)CC[C@H](C)C3	ZINC000001100410	519207091	/nfs/dbraw/zinc/20/70/91/519207091.db2.gz	LMTOTMVNNSZJKM-AWEZNQCLSA-N	0	0	483.615	3.906	50	30		JHEARN
C=CCn1c(S[C@@H](C)C(=O)N2CCN(Cc3ccccc3)CC2)nnc1-c1ccc(OC)cc1	ZINC000022019212	519249968	/nfs/dbraw/zinc/24/99/68/519249968.db2.gz	LVYOSBSLHMDDSI-FQEVSTJZSA-N	0	0	477.634	3.965	50	30		JHEARN
C=CCn1c(S[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)nnc1-c1ccc([N+](=O)[O-])cc1	ZINC000003555190	519256117	/nfs/dbraw/zinc/25/61/17/519256117.db2.gz	JMXKRBDBXZAXMC-CQSZACIVSA-N	0	0	467.507	3.565	50	30		JHEARN
C=CCn1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1[C@@H]1COc2ccccc2O1	ZINC000009503197	519256575	/nfs/dbraw/zinc/25/65/75/519256575.db2.gz	RVJOXHDNASAHNF-VLIAUNLRSA-N	0	0	466.519	3.825	50	30		JHEARN
CC#CCN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CCN(C(=O)CC3=CCCCC3)CC2)C1=O	ZINC000014959247	519340995	/nfs/dbraw/zinc/34/09/95/519340995.db2.gz	RONDXSDCAOSPRO-MHZLTWQESA-N	0	0	465.569	3.811	50	30		JHEARN
CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(C(=O)C=Cc3ccccc3)CC2)C1=O	ZINC000012041142	519341872	/nfs/dbraw/zinc/34/18/72/519341872.db2.gz	GCYNACLYMXANOP-MGEFZWHJSA-N	0	0	469.585	3.885	50	30		JHEARN
CC(=O)C1=C(OC(=O)c2ccccc2Br)c2ccccc2S(=O)(=O)N1C(C)C	ZINC000021149348	519370540	/nfs/dbraw/zinc/37/05/40/519370540.db2.gz	AFSRJDSTXABJBO-UHFFFAOYSA-N	0	0	464.337	3.976	50	30		JHEARN
CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1N1CCCCC1	ZINC000020444876	519447756	/nfs/dbraw/zinc/44/77/56/519447756.db2.gz	HLMXENIDJCPOGL-FWRKBDRZSA-N	0	0	456.033	3.588	50	30		JHEARN
CC(C)OCCCNC(=O)c1cccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)c1	ZINC000010471601	519764215	/nfs/dbraw/zinc/76/42/15/519764215.db2.gz	CMHXGSPUOVZIPG-UHFFFAOYSA-N	0	0	450.564	3.558	50	30		JHEARN
CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1	ZINC000013476439	519774519	/nfs/dbraw/zinc/77/45/19/519774519.db2.gz	TZYWCYJVHRLUCT-VABKMULXSA-N	0	0	475.630	3.588	50	30	in-vitro	JHEARN
CCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(Cl)cc1)=C(O)C(=O)N2CCCOC	ZINC000009556918	519865691	/nfs/dbraw/zinc/86/56/91/519865691.db2.gz	SRVGSXNYTFVESY-RUZDIDTESA-N	0	0	468.937	3.866	50	30		JHEARN
CCCN1c2nc3c(C)cccn3c(=O)c2C=C(C(=O)OCC)/C1=C/C(=O)c1cccc(OC)c1	ZINC000002429803	519865864	/nfs/dbraw/zinc/86/58/64/519865864.db2.gz	UDMZRMDPDGSCBF-JWGURIENSA-N	0	0	473.529	3.955	50	30		JHEARN
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(OC)c1OC	ZINC000002055176	519971767	/nfs/dbraw/zinc/97/17/67/519971767.db2.gz	MRZDWIUFWIVVFA-OAQYLSRUSA-N	0	0	473.566	3.896	50	30		JHEARN
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1C	ZINC000035898296	520254637	/nfs/dbraw/zinc/25/46/37/520254637.db2.gz	RAANMZJSQKEBOM-BSLALVQMSA-N	0	0	455.551	3.578	50	30		JHEARN
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1C	ZINC000035898297	520255530	/nfs/dbraw/zinc/25/55/30/520255530.db2.gz	RAANMZJSQKEBOM-CNDZOEFASA-N	0	0	455.551	3.578	50	30		JHEARN
CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC)cc2)c(C)c1	ZINC000021486961	520327686	/nfs/dbraw/zinc/32/76/86/520327686.db2.gz	OMBGYQAOYFCOTI-VWLOTQADSA-N	0	0	494.588	3.703	50	30		JHEARN
CCOC(=O)C(=NNc1ccc(Cl)cc1)C(=O)c1nn2c(cc(=O)c3ccccc32)s1	ZINC000002981267	520393631	/nfs/dbraw/zinc/39/36/31/520393631.db2.gz	RRHIMSOZWVHSCR-HKOYGPOVSA-N	0	0	454.895	3.777	50	30		JHEARN
CCCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC	ZINC000009462879	520432453	/nfs/dbraw/zinc/43/24/53/520432453.db2.gz	AKMCMWOQVVXWBU-QFIPXVFZSA-N	0	0	465.506	3.942	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C(F)(F)F)cc1	ZINC000020609407	520501924	/nfs/dbraw/zinc/50/19/24/520501924.db2.gz	RRTKZAQCWCZBMI-LSKLOWJMSA-N	0	0	451.441	3.882	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1C(F)(F)F	ZINC000035877254	520502743	/nfs/dbraw/zinc/50/27/43/520502743.db2.gz	MFTVFIXMSFCEPN-XNAIMREJSA-N	0	0	451.441	3.882	50	30		JHEARN
CCOC(=O)C1=C(Nc2ccc(OC)c(OC)c2)SC(=Cc2cc(OC)ccc2O)C1=O	ZINC000036301322	520534104	/nfs/dbraw/zinc/53/41/04/520534104.db2.gz	ZTCAEGJMRAMOSP-YBFXNURJSA-N	0	0	457.504	3.962	50	30		JHEARN
CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCOC)ccc1O	ZINC000009272724	520775168	/nfs/dbraw/zinc/77/51/68/520775168.db2.gz	CODRWCXAACUMAN-JOCHJYFZSA-N	0	0	455.507	3.723	50	30		JHEARN
CCOc1ccc([C@H]2C3C(=O)C[C@@H](c4ccc(OC)c(OC)c4)CC3=Nc3nc(N)nn32)cc1	ZINC000018198988	521269763	/nfs/dbraw/zinc/26/97/63/521269763.db2.gz	DZANNHDMSMNZPV-HJPURHCSSA-N	0	0	461.522	3.692	50	30		JHEARN
CCCc1c(OC)c2c(c(OC)c1[C@H]1C(C(=O)OCC)=C(N)OC3=C1C(=O)CC(C)(C)C3)OCO2	ZINC000015084761	521340608	/nfs/dbraw/zinc/34/06/08/521340608.db2.gz	LGJYRPQKOVRKFD-GOSISDBHSA-N	0	0	487.549	3.875	50	30		JHEARN
CCOC(=O)c1c(NC(=O)COC(=O)/C=C/c2ccc(OCC#N)c(OC)c2)sc2c1CCCC2	ZINC000009561731	521409019	/nfs/dbraw/zinc/40/90/19/521409019.db2.gz	OXEFSJHLCPVOJN-PKNBQFBNSA-N	0	0	498.557	3.910	50	30		JHEARN
CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\S(=O)(=O)c1ccc(Cl)cc1	ZINC000011851630	521528385	/nfs/dbraw/zinc/52/83/85/521528385.db2.gz	NQBDLAVFJIYHEN-LTUQMTLXSA-N	0	0	469.947	3.517	50	30		JHEARN
CCCN(CC(=O)Nc1ccccc1C)C(=O)COC(=O)c1c(C)oc(-n2cccc2)c1C#N	ZINC000017187800	521553846	/nfs/dbraw/zinc/55/38/46/521553846.db2.gz	IVXDFZVIEVDNMY-UHFFFAOYSA-N	0	0	462.506	3.593	50	30		JHEARN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(F)cc1	ZINC000035880496	521710039	/nfs/dbraw/zinc/71/00/39/521710039.db2.gz	SIWYGIJNAFTACN-CFSSXQINSA-N	0	0	461.555	3.735	50	30		JHEARN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(F)cc1	ZINC000035880499	521710110	/nfs/dbraw/zinc/71/01/10/521710110.db2.gz	SIWYGIJNAFTACN-YHBQJITHSA-N	0	0	461.555	3.735	50	30		JHEARN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(OC)c1	ZINC000020190811	521710129	/nfs/dbraw/zinc/71/01/29/521710129.db2.gz	GEKIXVXMOPRBJX-UQIDSAAFSA-N	0	0	473.591	3.605	50	30		JHEARN
COc1c2c(cc3c1C=C(C(=O)c1ccc(C)c(NC(=O)[C@H]4CCCO4)c1)N(C)CC3)OCO2	ZINC000079188309	521884946	/nfs/dbraw/zinc/88/49/46/521884946.db2.gz	IQWLMERDUXRLPW-OAQYLSRUSA-N	0	0	464.518	3.562	50	30	biogenic	JHEARN
COC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(Br)cc3)CC(=O)N2C)cc1	ZINC000008617787	521939508	/nfs/dbraw/zinc/93/95/08/521939508.db2.gz	NGDOMLJLDAABPD-YZNZPZSRSA-N	0	0	476.352	3.826	50	30		JHEARN
COc1cc(/C=N\c2ccc3c(c2)OCCOCCOCCOCCO3)cc(Br)c1O	ZINC000020615567	522011207	/nfs/dbraw/zinc/01/12/07/522011207.db2.gz	TZSPRYFHYANYJI-IWIPYMOSSA-N	0	0	496.354	3.735	50	30		JHEARN
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2Cc2ccco2)cc1	ZINC000016737364	522171202	/nfs/dbraw/zinc/17/12/02/522171202.db2.gz	FRSUXNKKEDMQTK-QFIPXVFZSA-N	0	0	477.469	3.862	50	30		JHEARN
COC(=O)c1ccc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1	ZINC000000707984	522172490	/nfs/dbraw/zinc/17/24/90/522172490.db2.gz	PDLBCUJMFNJLLE-GCJKJVERSA-N	0	0	453.535	3.799	50	30		JHEARN
CN(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)cc1	ZINC000009464701	522245488	/nfs/dbraw/zinc/24/54/88/522245488.db2.gz	NYHPVRHNAIQLPX-XMMPIXPASA-N	0	0	471.513	3.697	50	30		JHEARN
CN(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccncc2)cc1	ZINC000008845149	522250287	/nfs/dbraw/zinc/25/02/87/522250287.db2.gz	UPGDIPVUJXTOEF-DEOSSOPVSA-N	0	0	471.513	3.697	50	30		JHEARN
COCc1cc(C)nc(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c1C#N	ZINC000006428944	522919544	/nfs/dbraw/zinc/91/95/44/522919544.db2.gz	KXRPKDYQNKJCNV-UHFFFAOYSA-N	0	0	480.512	3.994	50	30		JHEARN
COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)N3CCN(C)CC3)n2)cc1	ZINC000016393593	523104780	/nfs/dbraw/zinc/10/47/80/523104780.db2.gz	PZAFAOFJPQBDMD-UHFFFAOYSA-N	0	0	450.486	3.514	50	30		JHEARN
COc1ccc(-c2csc(C3=C(N)N(c4ccc(OC)c(OC)c4)CC3=O)n2)cc1OC	ZINC000008992992	523161535	/nfs/dbraw/zinc/16/15/35/523161535.db2.gz	IOWYAZVSQAHPFS-UHFFFAOYSA-N	0	0	453.520	3.561	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(OC)cc1OC	ZINC000009379872	523278627	/nfs/dbraw/zinc/27/86/27/523278627.db2.gz	UAMRQBSCQRMETK-QFIPXVFZSA-N	0	0	455.507	3.636	50	30		JHEARN
COc1ccc(CN=Nc2nc(Nc3ccc(C)cc3Br)nc(N3CCOCC3)n2)cc1	ZINC000006195198	523449256	/nfs/dbraw/zinc/44/92/56/523449256.db2.gz	GQDWYWJXUYQUIF-ZVHZXABRSA-N	0	0	498.385	3.977	50	30		JHEARN
COc1ccc(Br)cc1[C@H]1C(C(=O)N2CCOCC2)=C(C)NC2=C1C(=O)CC(C)(C)C2	ZINC000001125022	523511796	/nfs/dbraw/zinc/51/17/96/523511796.db2.gz	FZNSSGAPWFCKOI-NRFANRHFSA-N	0	0	489.410	3.921	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1	ZINC000009461301	523564514	/nfs/dbraw/zinc/56/45/14/523564514.db2.gz	RGYKMYBVUZNOTM-OAQYLSRUSA-N	0	0	480.473	3.800	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1OC	ZINC000009969639	523566588	/nfs/dbraw/zinc/56/65/88/523566588.db2.gz	ZLRIRKLRYPJEAN-NRFANRHFSA-N	0	0	464.430	3.984	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cccc(OC)c1	ZINC000020569551	523663299	/nfs/dbraw/zinc/66/32/99/523663299.db2.gz	RMEHWUIGLUBYCG-FSJXIACGSA-N	0	0	453.535	3.794	50	30		JHEARN
CN1CCC/C1=N/S(=O)(=O)c1cccc(NC(=O)c2cc(C3CC3)nn2-c2ccccc2)c1	ZINC000040139048	523785981	/nfs/dbraw/zinc/78/59/81/523785981.db2.gz	QBFSIJVDYADMGL-VYIQYICTSA-N	0	0	463.563	3.815	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1cc(OC)ccc1OC	ZINC000009243468	523793094	/nfs/dbraw/zinc/79/30/94/523793094.db2.gz	FSVFFYXDFSQOFI-JOCHJYFZSA-N	0	0	455.507	3.716	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(Br)c1	ZINC000016286463	523794948	/nfs/dbraw/zinc/79/49/48/523794948.db2.gz	YOLUTRMPUBSCRU-XCLFUZPHSA-N	0	0	472.335	3.997	50	30		JHEARN
CCc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000020064614	524052645	/nfs/dbraw/zinc/05/26/45/524052645.db2.gz	LARYXHZGUCNYOU-QFIPXVFZSA-N	0	0	454.954	3.813	50	30		JHEARN
Cc1ccc(C)c(S(=O)(=O)N2CCN(c3cc(C)c(C#N)c4nc5ccccc5n43)CC2)c1	ZINC000025251801	524189669	/nfs/dbraw/zinc/18/96/69/524189669.db2.gz	UPQPHZCGMNBNCD-UHFFFAOYSA-N	0	0	459.575	3.795	50	30		JHEARN
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@H]3c3ccc(C)cc3)oc21	ZINC000009271490	524258176	/nfs/dbraw/zinc/25/81/76/524258176.db2.gz	KGWHNQWNXVDBKX-NXLSWJSLSA-N	0	0	490.556	3.894	50	30		JHEARN
COc1ccccc1C(=O)OC1=C(C(=O)c2ccccc2)N(CC#N)S(=O)(=O)c2ccccc21	ZINC000000986222	524360524	/nfs/dbraw/zinc/36/05/24/524360524.db2.gz	YHIHNKBJBHGINB-UHFFFAOYSA-N	0	0	474.494	3.632	50	30		JHEARN
Cc1cc(C)n(CC(=O)Nc2ccccc2C(=O)NCc2cccc(C(F)(F)F)c2)c(=O)c1C#N	ZINC000033048847	524513222	/nfs/dbraw/zinc/51/32/22/524513222.db2.gz	TXSJSTFXRAPKDP-UHFFFAOYSA-N	0	0	482.462	3.924	50	30		JHEARN
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccc(O)cc3)ccc2O1	ZINC000009292195	524978222	/nfs/dbraw/zinc/97/82/22/524978222.db2.gz	FZJJGHPHYXHDRU-QMHKHESXSA-N	0	0	459.502	3.581	50	30		JHEARN
Cc1ccc(NC(=O)/C(C#N)=c2\s/c(=C/c3ccc(F)cc3)c(=O)n2-c2ccccc2)cc1C	ZINC000012273833	524989266	/nfs/dbraw/zinc/98/92/66/524989266.db2.gz	XQISZJRYKLLBCN-JVUOWDJMSA-N	0	0	469.541	3.797	50	30		JHEARN
Cc1ccc(NC(=O)CN2CCN(C(Nc3ccc(C(=O)[O-])cc3)=[NH+]CCc3ccccc3)CC2)cc1	ZINC000021047037	525053774	/nfs/dbraw/zinc/05/37/74/525053774.db2.gz	UIAWWMOPYULECJ-UHFFFAOYSA-N	0	0	499.615	3.769	50	30		JHEARN
COc1ccc([C@H]2c3c(=O)[nH]c(=O)n(Cc4ccccc4)c3NC3=C2C(=O)CC(C)(C)C3)cc1OC	ZINC000006492385	525438566	/nfs/dbraw/zinc/43/85/66/525438566.db2.gz	RRTGACPWMCYVEX-JOCHJYFZSA-N	0	0	487.556	3.803	50	30		JHEARN
COc1ccc2[nH]cc(CCNC(=NC(=O)COc3ccccc3)Nc3nc(C)cc(C)n3)c2c1	ZINC000010059717	525489862	/nfs/dbraw/zinc/48/98/62/525489862.db2.gz	WMEPFPWIMSYJMY-UHFFFAOYSA-N	0	0	472.549	3.789	50	30		JHEARN
Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc(CC#N)cc3)Oc3cc(C)ccc32)cc1	ZINC000064986039	525556616	/nfs/dbraw/zinc/55/66/16/525556616.db2.gz	KLVZITRKVZJSKX-DEOSSOPVSA-N	0	0	461.543	3.965	50	30		JHEARN
C[C@@H](OC(=O)CCNC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N(CCC#N)c1ccccc1	ZINC000021168062	525887660	/nfs/dbraw/zinc/88/76/60/525887660.db2.gz	VEDDKMZTHSXLSV-DKERFCRFSA-N	0	0	466.582	3.523	50	30		JHEARN
COc1cccc(CNC(=O)C2CCN(c3c(C#N)cnc4cc(OC)c(OC)cc43)CC2)c1	ZINC000044167484	525963287	/nfs/dbraw/zinc/96/32/87/525963287.db2.gz	NDHRKWCEGSNRCA-UHFFFAOYSA-N	0	0	460.534	3.665	50	30		JHEARN
C[C@H](SCC(=O)Nc1ccc(F)cc1)C(=O)OCC(=O)Nc1ccccc1SCC#N	ZINC000021330819	525974248	/nfs/dbraw/zinc/97/42/48/525974248.db2.gz	LQJWMPWNSZHIQT-AWEZNQCLSA-N	0	0	461.540	3.683	50	30		JHEARN
Cc1cc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1	ZINC000033349036	526094252	/nfs/dbraw/zinc/09/42/52/526094252.db2.gz	YSQMJJWUUPFBIW-UUYOSTAYSA-N	0	0	492.582	3.850	50	30		JHEARN
C[C@H]1CCCCN1C(=O)COC(=O)c1cccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)c1	ZINC000009613096	526242357	/nfs/dbraw/zinc/24/23/57/526242357.db2.gz	NJXICJSIOLLLII-INIZCTEOSA-N	0	0	490.585	3.571	50	30		JHEARN
Cc1nn(Cc2ccc(C)cc2)c(Cl)c1C(=O)OCc1nc2ccccc2c(=O)n1CC#N	ZINC000009315370	526289868	/nfs/dbraw/zinc/28/98/68/526289868.db2.gz	DFCHZXGODGXNQR-UHFFFAOYSA-N	0	0	461.909	3.792	50	30		JHEARN
N#CCCN(C(=O)CSc1ccc(S(=O)(=O)N2CCCCCC2)cn1)c1ccc(F)cc1	ZINC000014634080	526450154	/nfs/dbraw/zinc/45/01/54/526450154.db2.gz	RRAPPZUYBQVTJB-UHFFFAOYSA-N	0	0	476.599	3.824	50	30		JHEARN
N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)CCc2ccccc2-3)cc1	ZINC000009446199	526456287	/nfs/dbraw/zinc/45/62/87/526456287.db2.gz	XASBKHJWNMCOSY-UHFFFAOYSA-N	0	0	491.598	3.979	50	30		JHEARN
N#Cc1ccccc1Cn1cnc2c1c(=O)n(CCc1ccccc1)c(=O)n2-c1ccc(F)cc1	ZINC000034694463	526740693	/nfs/dbraw/zinc/74/06/93/526740693.db2.gz	VWTRABWLPQFBLK-UHFFFAOYSA-N	0	0	465.488	3.651	50	30		JHEARN
O=C(COC(=O)C1(Cc2ccccc2)CCCCC1)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1	ZINC000008704178	526904868	/nfs/dbraw/zinc/90/48/68/526904868.db2.gz	LUZRUZMQPHKKTB-UHFFFAOYSA-N	0	0	497.617	3.832	50	30		JHEARN
O=C1CCCC2=C1[C@H](c1cn(-c3ccccc3)nc1-c1cccs1)c1c(=O)[nH]c(=O)[nH]c1N2	ZINC000004144336	526969933	/nfs/dbraw/zinc/96/99/33/526969933.db2.gz	CAYITNCYQNKCTB-SFHVURJKSA-N	0	0	457.515	3.542	50	30	aggregator	JHEARN
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1)c1ccccc1	ZINC000009409609	527661669	/nfs/dbraw/zinc/66/16/69/527661669.db2.gz	LJEADAYZJIPPOT-BERPAHOYSA-N	0	0	456.467	3.500	50	30		JHEARN
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1)c1ccccc1	ZINC000009410930	527662364	/nfs/dbraw/zinc/66/23/64/527662364.db2.gz	LJEADAYZJIPPOT-WOWGLZSGSA-N	0	0	456.467	3.500	50	30		JHEARN
CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000102651037	535373934	/nfs/dbraw/zinc/37/39/34/535373934.db2.gz	APEPSRWPZAOMQH-NKHPTUSLSA-N	0	0	490.600	3.887	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000102733990	535416902	/nfs/dbraw/zinc/41/69/02/535416902.db2.gz	SQUALZSYGYMKCZ-ZHHPLPSFSA-N	0	0	484.980	3.883	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(OC)c(OC)c1	ZINC000102547975	536854039	/nfs/dbraw/zinc/85/40/39/536854039.db2.gz	FJIQMQMAUDNLEM-MOBKVPTQSA-N	0	0	455.507	3.559	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(O)c(OC)c1	ZINC000102722155	536854164	/nfs/dbraw/zinc/85/41/64/536854164.db2.gz	CQRVXLIHACMRNM-AYWGPLOBSA-N	0	0	469.534	3.812	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccc(O)c(OC)c1	ZINC000102591575	536854705	/nfs/dbraw/zinc/85/47/05/536854705.db2.gz	RYAGBAXCFYWSHZ-HOGKFDNTSA-N	0	0	455.507	3.504	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1cc(OC)ccc1OC	ZINC000102581964	536854991	/nfs/dbraw/zinc/85/49/91/536854991.db2.gz	MCNBUHYMGCDOFB-ZHHPLPSFSA-N	0	0	469.534	3.807	50	30		JHEARN
COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cc(OC)c(OC)c(OC)c2)c1	ZINC000102729024	537074231	/nfs/dbraw/zinc/07/42/31/537074231.db2.gz	GCEYVBTYMGRVSK-MRJHHRETSA-N	0	0	480.473	3.644	50	30		JHEARN
COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@H](c2ccc(Br)cc2)N2NN=NC2=N1	ZINC000000626122	553714325	/nfs/dbraw/zinc/71/43/25/553714325.db2.gz	BCUQXASZCUQCKT-KRWDZBQOSA-N	0	0	454.284	3.666	50	30		JHEARN
COc1ccc2ccccc2c1[C@H]1C(C(C)=O)=C(C)N=c2sc(=Cc3cc(C)[nH]c3C)c(=O)n21	ZINC000000634701	553720416	/nfs/dbraw/zinc/72/04/16/553720416.db2.gz	UPNDKKISNSACFU-AOLPSBPOSA-N	0	0	471.582	3.931	50	30		JHEARN
COc1ccc2ccccc2c1[C@@H]1C(C(C)=O)=C(C)N=c2sc(=Cc3cc(C)[nH]c3C)c(=O)n21	ZINC000000634695	553720429	/nfs/dbraw/zinc/72/04/29/553720429.db2.gz	UPNDKKISNSACFU-QDNAUZDWSA-N	0	0	471.582	3.931	50	30		JHEARN
O=C1c2ccc([N+](=O)[O-])cc2N[C@@H](c2ccc3c(c2)OCO3)N1/N=C/c1ccc2c(c1)OCO2	ZINC000000720039	553771533	/nfs/dbraw/zinc/77/15/33/553771533.db2.gz	MBMMYJJLVLQIFK-JEHGDBSQSA-N	0	0	460.402	3.653	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(O)c(OC)c1	ZINC000000781370	553779549	/nfs/dbraw/zinc/77/95/49/553779549.db2.gz	BXKXKYMYYIFCOU-GKVSMKOHSA-N	0	0	479.529	3.953	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1F)c1ccc(Cl)cc1	ZINC000000906474	553838377	/nfs/dbraw/zinc/83/83/77/553838377.db2.gz	GOYUGWUNMJRYJK-OAQYLSRUSA-N	0	0	458.917	3.780	50	30		JHEARN
Cc1c(NC(=S)NC(=O)COc2ccc(Cl)cc2Cl)c(=O)n(-c2ccccc2)n1C	ZINC000001016547	553900185	/nfs/dbraw/zinc/90/01/85/553900185.db2.gz	LBCSVTSHJUAFLJ-UHFFFAOYSA-N	0	0	465.362	3.904	50	30		JHEARN
COc1cc(/C=N/N2C(=O)c3cccc4cccc(c43)C2=O)cc(I)c1O	ZINC000001206055	553932662	/nfs/dbraw/zinc/93/26/62/553932662.db2.gz	PVZLCKFMCXUSSH-LSHDLFTRSA-N	0	0	472.238	3.789	50	30		JHEARN
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(F)cc2)cc1	ZINC000001220721	553934293	/nfs/dbraw/zinc/93/42/93/553934293.db2.gz	GEQUFOBRECNLLC-NRFANRHFSA-N	0	0	466.490	3.564	50	30		JHEARN
CCCC(=O)N1C2=C(C(=O)c3ccccc32)[C@H](c2ccc(Cl)cc2)c2c(=O)n(C)c(=O)n(C)c21	ZINC000001476189	553976815	/nfs/dbraw/zinc/97/68/15/553976815.db2.gz	JNLNTHDXEOWCMC-IBGZPJMESA-N	0	0	475.932	3.624	50	30	biogenic	JHEARN
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3Cl)c(=O)n2[C@@H]1c1ccccc1	ZINC000001824288	553993018	/nfs/dbraw/zinc/99/30/18/553993018.db2.gz	OSBBUFDLGDDCBJ-LUDQZLGDSA-N	0	0	450.947	3.618	50	30		JHEARN
COc1cc(OC)c(-c2noc(/C(=N/N)c3ccccc3)c2/C(=N/N)c2ccccc2)c(OC)c1	ZINC000002182277	554080554	/nfs/dbraw/zinc/08/05/54/554080554.db2.gz	XKRUDCYWWGMNGA-HCTXVGCHSA-N	0	0	471.517	3.790	50	30		JHEARN
COC(=O)/C(=N\Nc1ccc(Br)cc1)Sc1nnc(-c2ccc(OC)cc2)n1C	ZINC000002206005	554092806	/nfs/dbraw/zinc/09/28/06/554092806.db2.gz	CEUWBJIJTAFREJ-HAVVHWLPSA-N	0	0	476.356	3.944	50	30		JHEARN
COc1ccc(CNC(=O)c2c(N)n(/N=C/c3cccc(O)c3)c3nc4ccccc4nc32)cc1	ZINC000002247537	554112373	/nfs/dbraw/zinc/11/23/73/554112373.db2.gz	QORVHAOJUZAARP-WKULSOCRSA-N	0	0	466.501	3.693	50	30		JHEARN
CC1(C)CC2=C(C(=O)C1)[C@](NC(=O)c1ccccc1F)(C(F)(F)F)C(=O)N2C[C@@H]1CCCO1	ZINC000002265803	554124986	/nfs/dbraw/zinc/12/49/86/554124986.db2.gz	NIKYPVXSYUEWCJ-WHEQGISXSA-N	0	0	468.447	3.521	50	30		JHEARN
CCOc1cc(/C=N/n2c(N)c(C(=O)NC3CCCC3)c3nc4ccccc4nc32)ccc1O	ZINC000002369501	554169651	/nfs/dbraw/zinc/16/96/51/554169651.db2.gz	RBNAFVLZKRXSQU-MZJWZYIUSA-N	0	0	458.522	3.826	50	30		JHEARN
C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2	ZINC000002443898	554211477	/nfs/dbraw/zinc/21/14/77/554211477.db2.gz	YYIJYWKJPNUWRG-UHFFFAOYSA-N	0	0	452.536	3.854	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@H]1c1ccc(SC)cc1	ZINC000002680749	554281784	/nfs/dbraw/zinc/28/17/84/554281784.db2.gz	WNJVXMAFXSSZTM-QFVBLGFASA-N	0	0	476.623	3.995	50	30		JHEARN
C=CCn1c(=O)c2ccc(C(=O)NCc3ccccc3)cc2n(Cc2ccccc2Cl)c1=O	ZINC000002690030	554285515	/nfs/dbraw/zinc/28/55/15/554285515.db2.gz	DKEYNGAMJIHFRV-UHFFFAOYSA-N	0	0	459.933	3.981	50	30		JHEARN
CCOC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(OCC(=O)OC)cc3)C(=O)N2C)cc1	ZINC000002826389	554366350	/nfs/dbraw/zinc/36/63/50/554366350.db2.gz	IPYBUDIUDSFYIM-RMUFZPDGSA-N	0	0	454.504	3.649	50	30		JHEARN
CSCC[C@@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1sc2c(c1C#N)CCCC2	ZINC000002855168	554382505	/nfs/dbraw/zinc/38/25/05/554382505.db2.gz	DDROYVCERFRCBS-GOSISDBHSA-N	0	0	471.604	3.532	50	30	biogenic	JHEARN
CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1ccccc1OCC	ZINC000006155968	554513076	/nfs/dbraw/zinc/51/30/76/554513076.db2.gz	QWTQUOPTWHYRDT-REWPJTCUSA-N	0	0	457.548	3.776	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(N(C)C)cc2)cc1	ZINC000008740885	554643205	/nfs/dbraw/zinc/64/32/05/554643205.db2.gz	YRSNIFFLDKIIHU-HSZRJFAPSA-N	0	0	460.534	3.626	50	30		JHEARN
COCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC(F)(F)F)cc1	ZINC000008748360	554650950	/nfs/dbraw/zinc/65/09/50/554650950.db2.gz	NAVLTQMAMSBLKH-MRXNPFEDSA-N	0	0	455.429	3.702	50	30		JHEARN
COc1ccc(CCn2cnc(=O)c(C#N)c2C/C=N/OCc2ccc(Cl)cc2)cc1OC	ZINC000008762208	554661904	/nfs/dbraw/zinc/66/19/04/554661904.db2.gz	QHMXCPWNBANUPG-IPBVOBEMSA-N	0	0	466.925	3.773	50	30		JHEARN
C=CCN1C(=O)N(c2cccc(Cl)c2)C(=O)[C@H]1CC(=O)Nc1ccc(C(=O)OCC)cc1	ZINC000008773787	554673237	/nfs/dbraw/zinc/67/32/37/554673237.db2.gz	JCESOPNLTFFRPT-LJQANCHMSA-N	0	0	455.898	3.869	50	30		JHEARN
COc1cccc(/C=N/n2c(N)c(C(=O)NCCC(C)C)c3nc4ccccc4nc32)c1OC	ZINC000008818443	554702333	/nfs/dbraw/zinc/70/23/33/554702333.db2.gz	GWVONTPNAXWTFZ-CCVNUDIWSA-N	0	0	460.538	3.842	50	30		JHEARN
Cc1nc2c(C)cccn2c1C(=O)C1C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Cl)cc1	ZINC000008826989	554716833	/nfs/dbraw/zinc/71/68/33/554716833.db2.gz	UVBNKKZCCRWTLE-QFIPXVFZSA-N	0	0	494.979	3.515	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@H]1c1ccccc1	ZINC000008834774	554732819	/nfs/dbraw/zinc/73/28/19/554732819.db2.gz	OSBBUFDLGDDCBJ-CURYZJDOSA-N	0	0	450.947	3.618	50	30		JHEARN
CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000008857982	554754549	/nfs/dbraw/zinc/75/45/49/554754549.db2.gz	GPQLTRWAYFYBIP-XMMPIXPASA-N	0	0	482.552	3.914	50	30		JHEARN
C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1	ZINC000008859400	554755713	/nfs/dbraw/zinc/75/57/13/554755713.db2.gz	FCSGRDXTAFHZMA-QHCPKHFHSA-N	0	0	482.964	3.815	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)cc1Cl	ZINC000008859532	554756014	/nfs/dbraw/zinc/75/60/14/554756014.db2.gz	XCXGROKXYYEELS-JOCHJYFZSA-N	0	0	470.953	3.649	50	30		JHEARN
O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1	ZINC000008871851	554767561	/nfs/dbraw/zinc/76/75/61/554767561.db2.gz	PBIAUVTWXMOSJI-HXUWFJFHSA-N	0	0	461.345	3.904	50	30		JHEARN
Oc1ccc2ccccc2c1CN=Nc1nc(NCc2ccccc2)nc(N2CCOCC2)n1	ZINC000008872966	554769714	/nfs/dbraw/zinc/76/97/14/554769714.db2.gz	GWIKBZRWKFZZMB-WPWMEQJKSA-N	0	0	455.522	3.625	50	30		JHEARN
C=CCN1c2ccccc2[C@@]2(c3c(oc4ccc(C)cc4c3=O)C(=O)N2C[C@@H]2CCCO2)C1=O	ZINC000008917017	554811928	/nfs/dbraw/zinc/81/19/28/554811928.db2.gz	DGDZRPQUDYMEAD-CBZJRKILSA-N	0	0	456.498	3.512	50	30	biogenic	JHEARN
Cc1c(NC(=O)c2cccc(NC(=O)COc3ccccc3C#N)c2)c(=O)n(-c2ccccc2)n1C	ZINC000008966238	554842297	/nfs/dbraw/zinc/84/22/97/554842297.db2.gz	QFEWHFDLFSIPDD-UHFFFAOYSA-N	0	0	481.512	3.626	50	30		JHEARN
CCOC(=O)COc1ccc2c(c1)O/C(=C\c1cc(Br)cc3c1OCOC3)C2=O	ZINC000008992139	554853089	/nfs/dbraw/zinc/85/30/89/554853089.db2.gz	VRKCDGHBDPUGMF-WSVATBPTSA-N	0	0	461.264	3.874	50	30		JHEARN
COc1ccc(C2=NO[C@@H]3[C@@H]4C[C@H]([C@H]23)[C@H]2C(=O)N(c3sc5c(c3C#N)CCCC5)C(=O)[C@@H]42)cc1	ZINC000009123895	554914769	/nfs/dbraw/zinc/91/47/69/554914769.db2.gz	IVZPGHIRUAOWJM-PUGIJZQRSA-N	0	0	473.554	3.682	50	30		JHEARN
Cc1c(C)n(-c2cccc(F)c2)c(NC(=O)CSc2nnnn2Cc2ccccc2)c1C#N	ZINC000009207662	554976594	/nfs/dbraw/zinc/97/65/94/554976594.db2.gz	ORQLKANPFHCCFY-UHFFFAOYSA-N	0	0	461.526	3.871	50	30		JHEARN
CCCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccc(C)c([N+](=O)[O-])c1	ZINC000009209898	554979081	/nfs/dbraw/zinc/97/90/81/554979081.db2.gz	AASKISGTOTVFPF-BYNJWEBRSA-N	0	0	484.516	3.977	50	30		JHEARN
COc1ccc(/C=N\OCc2nc3c4c5c(sc4ncn3n2)COC(C)(C)C5)cc1OC	ZINC000009380236	555142157	/nfs/dbraw/zinc/14/21/57/555142157.db2.gz	HCHAPNXIBPCYSL-OPVMPGTRSA-N	0	0	453.524	3.758	50	30		JHEARN
Nc1ccc(S(=O)(=O)N(Cc2cccc(Br)c2)CC2CCC(C(=O)NO)CC2)cc1	ZINC000009490823	555266832	/nfs/dbraw/zinc/26/68/32/555266832.db2.gz	WOLZDLZDZLBPJC-UHFFFAOYSA-N	0	0	496.427	3.534	50	30		JHEARN
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCC[C@H]2c2nc3ccccc3s2)CC1	ZINC000009534055	555328566	/nfs/dbraw/zinc/32/85/66/555328566.db2.gz	ZTPCBMOVCPAVAJ-FQEVSTJZSA-N	0	0	480.615	3.932	50	30		JHEARN
CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(-c2nc3ccc(C)cc3s2)cc1	ZINC000013142434	555341087	/nfs/dbraw/zinc/34/10/87/555341087.db2.gz	HIAKOZJWUIGOAF-IBSNTXEOSA-N	0	0	457.602	3.893	50	30		JHEARN
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N\S(=O)(=O)c1ccccc1	ZINC000013150267	555355284	/nfs/dbraw/zinc/35/52/84/555355284.db2.gz	BIVFPLDPSWNIAH-HLGQQVFSSA-N	0	0	463.968	3.544	50	30		JHEARN
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C)cc2)c1C	ZINC000013282747	555370791	/nfs/dbraw/zinc/37/07/91/555370791.db2.gz	UIAOBGXOOWAAHZ-HSZRJFAPSA-N	0	0	490.560	3.982	50	30		JHEARN
C=CCOc1ccccc1CN(C(=O)Cn1nnc(-c2ccsc2)n1)c1ccc2c(c1)OCO2	ZINC000009578845	555381450	/nfs/dbraw/zinc/38/14/50/555381450.db2.gz	DYIIGSMXSZVPFE-UHFFFAOYSA-N	0	0	475.530	3.929	50	30		JHEARN
COc1ccc(-n2nnnc2S[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1	ZINC000009724696	555457225	/nfs/dbraw/zinc/45/72/25/555457225.db2.gz	YLJVQPVEEYZSIV-CYBMUJFWSA-N	0	0	454.581	3.992	50	30		JHEARN
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(-c4cccs4)nc4ccccc43)CC2)cc1	ZINC000009783680	555504999	/nfs/dbraw/zinc/50/49/99/555504999.db2.gz	XLAKZAYMINMFKP-UHFFFAOYSA-N	0	0	488.594	3.982	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1)c1ccc(Br)cc1	ZINC000019883833	555528042	/nfs/dbraw/zinc/52/80/42/555528042.db2.gz	BDRRJYKCIFUMAE-NRFANRHFSA-N	0	0	485.378	3.750	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1	ZINC000019922377	555539810	/nfs/dbraw/zinc/53/98/10/555539810.db2.gz	JKBLWFSUMNMWEU-AJSBUHFISA-N	0	0	461.514	3.629	50	30		JHEARN
C=CCNC(=S)N1CCN([C@@H]2c3cccc4cccc(c34)[C@@H]2NS(=O)(=O)c2ccccc2)CC1	ZINC000019972562	555574071	/nfs/dbraw/zinc/57/40/71/555574071.db2.gz	RNGULWNDVNHGRR-LOSJGSFVSA-N	0	0	492.670	3.592	50	30		JHEARN
Cc1c(C#N)c(=O)n(C)c(N2CCSCC2)c1/C=C1\SC(=S)N(C2CCCCC2)C1=O	ZINC000013713938	555591670	/nfs/dbraw/zinc/59/16/70/555591670.db2.gz	ZTLZLRPAEFHMQJ-PDGQHHTCSA-N	0	0	474.677	3.653	50	30		JHEARN
CC1(C)CC2=C(C(=O)C1)[C@](NC(=O)c1ccc(F)cc1)(C(F)(F)F)C(=O)N2C[C@H]1CCCO1	ZINC000020069854	555627016	/nfs/dbraw/zinc/62/70/16/555627016.db2.gz	QWZIZBBIKPEFCG-IVZQSRNASA-N	0	0	468.447	3.521	50	30		JHEARN
O=C(NC1CCCCC1)[C@@H](c1cc2c(cc1[N+](=O)[O-])OCO2)N1CCN(C(=O)c2ccco2)CC1	ZINC000020108468	555643497	/nfs/dbraw/zinc/64/34/97/555643497.db2.gz	JXZDHNCUYMEHFD-JOCHJYFZSA-N	0	0	484.509	3.705	50	30		JHEARN
CCOc1cc(/C=C2\S/C(=N/C)N(C)C2=O)c(Br)c(Br)c1O	ZINC000013943191	555654387	/nfs/dbraw/zinc/65/43/87/555654387.db2.gz	LAZQFRRQYOVZEG-NASOFASHSA-N	0	0	450.152	3.848	50	30		JHEARN
Cc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN2CCOCC2)o1	ZINC000020149986	555665747	/nfs/dbraw/zinc/66/57/47/555665747.db2.gz	CCUSPNLYQMZXQA-QFIPXVFZSA-N	0	0	450.491	3.635	50	30		JHEARN
CCc1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000020171773	555681131	/nfs/dbraw/zinc/68/11/31/555681131.db2.gz	XDEFRNBFAMKDRD-MQEQAOMCSA-N	0	0	460.574	3.949	50	30		JHEARN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000020190827	555692054	/nfs/dbraw/zinc/69/20/54/555692054.db2.gz	ZAZVCFATRGNQGW-VIZZQPHQSA-N	0	0	488.562	3.504	50	30		JHEARN
CCc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000020191336	555692286	/nfs/dbraw/zinc/69/22/86/555692286.db2.gz	VLJVBQFOYUEESM-QHCPKHFHSA-N	0	0	452.526	3.689	50	30		JHEARN
CCc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000020191340	555692445	/nfs/dbraw/zinc/69/24/45/555692445.db2.gz	VLJVBQFOYUEESM-HSZRJFAPSA-N	0	0	452.526	3.689	50	30		JHEARN
CCCOc1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000020193058	555693862	/nfs/dbraw/zinc/69/38/62/555693862.db2.gz	NCYSCQUBSOXUCN-JOCHJYFZSA-N	0	0	499.633	3.849	50	30		JHEARN
Cc1c(C)n(-c2ccccc2)c(NC(=O)COC(=O)CCN2C(=O)CSc3ccccc32)c1C#N	ZINC000010377337	555701093	/nfs/dbraw/zinc/70/10/93/555701093.db2.gz	UCPDNRFWHOKMCV-UHFFFAOYSA-N	0	0	488.569	3.977	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC(C)C)cc2)cc1	ZINC000020228124	555718740	/nfs/dbraw/zinc/71/87/40/555718740.db2.gz	RAAGRJQGMDWAQV-VWLOTQADSA-N	0	0	494.588	3.783	50	30		JHEARN
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000020229366	555719838	/nfs/dbraw/zinc/71/98/38/555719838.db2.gz	HBZDACOSHHRLEI-DEOSSOPVSA-N	0	0	480.536	3.691	50	30		JHEARN
CCOc1cccc([C@@H]2C(C(=O)c3cc(Cl)ccc3[O-])=C(O)C(=O)N2CCC[NH+](C)C)c1	ZINC000020309069	555765705	/nfs/dbraw/zinc/76/57/05/555765705.db2.gz	BYIDFSFKIYRMDP-OAQYLSRUSA-N	0	0	458.942	3.974	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(OC(C)C)c2)c([O-])c1	ZINC000020309712	555767384	/nfs/dbraw/zinc/76/73/84/555767384.db2.gz	OXMXXRKQBVMVOE-QHCPKHFHSA-N	0	0	468.550	3.718	50	30		JHEARN
CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2[O-])[C@@H]1c1ccc(Cl)cc1	ZINC000020310175	555767991	/nfs/dbraw/zinc/76/79/91/555767991.db2.gz	GQCJUGYVSNZERE-NRFANRHFSA-N	0	0	458.942	3.974	50	30		JHEARN
Cc1ccc(O)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)c1	ZINC000020310460	555768783	/nfs/dbraw/zinc/76/87/83/555768783.db2.gz	JCZXIECGWQOFJA-DEOSSOPVSA-N	0	0	464.562	3.735	50	30		JHEARN
CCOc1ccc(C(=O)N=c2c(C#N)cc3c(nc4c(C)cccn4c3=O)n2CC(C)C)cc1	ZINC000021646153	555855843	/nfs/dbraw/zinc/85/58/43/555855843.db2.gz	VJNSRZFBZGCIKM-UHFFFAOYSA-N	0	0	455.518	3.625	50	30		JHEARN
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(N3CCCCC3)cc2)CC1	ZINC000015580682	555916648	/nfs/dbraw/zinc/91/66/48/555916648.db2.gz	JEKWVRJNYOJKBK-UHFFFAOYSA-N	0	0	452.580	3.588	50	30		JHEARN
CCOC(=O)CCCC(=O)N1CCN(C[C@H](OCc2ccc(C#N)cc2)c2cccc(OC)c2)CC1	ZINC000022663473	555941135	/nfs/dbraw/zinc/94/11/35/555941135.db2.gz	JJOXEKXVBFXNME-SANMLTNESA-N	0	0	493.604	3.702	50	30		JHEARN
C=CCn1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)N1CCOCC1	ZINC000012533061	556004553	/nfs/dbraw/zinc/00/45/53/556004553.db2.gz	QPWPMNYVIXBFOM-UHFFFAOYSA-N	0	0	450.564	3.661	50	30		JHEARN
CCc1cccc(-n2c(SCC(=O)Nc3ccc(C#N)c(Cl)c3)nnc2N2CCOCC2)c1	ZINC000012534611	556006686	/nfs/dbraw/zinc/00/66/86/556006686.db2.gz	GSDWAOBLSDPTQT-UHFFFAOYSA-N	0	0	482.997	3.922	50	30		JHEARN
C=CCn1c(SCC(=O)NCCCN(C)c2ccccc2)nnc1[C@H]1COc2ccccc2O1	ZINC000012539793	556013409	/nfs/dbraw/zinc/01/34/09/556013409.db2.gz	UJYCAKDBHDQZTG-JOCHJYFZSA-N	0	0	479.606	3.711	50	30		JHEARN
CCOc1cc(C#N)cc(Br)c1OS(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl	ZINC000023148507	556023552	/nfs/dbraw/zinc/02/35/52/556023552.db2.gz	GBAHOJFTIUWKKB-UHFFFAOYSA-N	0	0	494.772	3.544	50	30		JHEARN
COc1ccc(/C=C2/S/C(=N\c3ccc(N4CCOCC4)cc3)N(C)C2=O)cc1[N+](=O)[O-]	ZINC000023411633	556052443	/nfs/dbraw/zinc/05/24/43/556052443.db2.gz	MKOPNBVQMTVYBA-QNQNADBQSA-N	0	0	454.508	3.674	50	30		JHEARN
N#Cc1ccc(CN2CCCN(C(=O)[C@@H](Cc3ccccc3)NC(=O)c3cccs3)CC2)cc1	ZINC000023450968	556065637	/nfs/dbraw/zinc/06/56/37/556065637.db2.gz	UPBQIHSETXCAHY-XMMPIXPASA-N	0	0	472.614	3.695	50	30		JHEARN
N#Cc1c(NC(=O)CN2C(=O)C(=O)c3c2cccc3Br)sc2c1CCCCC2	ZINC000012584685	556082223	/nfs/dbraw/zinc/08/22/23/556082223.db2.gz	MZCLWOOXBDYLKU-UHFFFAOYSA-N	0	0	458.337	3.819	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nc2sc(C)c(C)c2c1=O	ZINC000012592732	556088218	/nfs/dbraw/zinc/08/82/18/556088218.db2.gz	JRFZGCCEIHMXJA-UHFFFAOYSA-N	0	0	470.620	3.828	50	30		JHEARN
C=CCn1c(SCC(=O)NCC2(c3ccc4c(c3)OCCO4)CCCC2)nnc1C1CC1	ZINC000012902263	556125942	/nfs/dbraw/zinc/12/59/42/556125942.db2.gz	GGVKIVKJUNDUFH-UHFFFAOYSA-N	0	0	454.596	3.833	50	30		JHEARN
O=C(CSc1nccn1-c1cccc(Cl)c1)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1	ZINC000024193447	556126582	/nfs/dbraw/zinc/12/65/82/556126582.db2.gz	ISOLOVDBTZHPHB-UHFFFAOYSA-N	0	0	490.010	3.727	50	30		JHEARN
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000016729467	556154987	/nfs/dbraw/zinc/15/49/87/556154987.db2.gz	XYBDPEHYRPVWSL-DEOSSOPVSA-N	0	0	498.551	3.534	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(OC)c(OC)c2)cc1Cl	ZINC000016805643	556161649	/nfs/dbraw/zinc/16/16/49/556161649.db2.gz	FULLJJKIWHQIJH-NRFANRHFSA-N	0	0	475.925	3.981	50	30		JHEARN
C=CCn1c(SCC(=O)N[C@H](C)c2cc(OC)ccc2OC)nnc1[C@H]1COc2ccccc2O1	ZINC000024924683	556163557	/nfs/dbraw/zinc/16/35/57/556163557.db2.gz	GWLIDANVDYHJOC-OPAMFIHVSA-N	0	0	496.589	3.963	50	30		JHEARN
CCOc1cc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1OC(F)F	ZINC000012985184	556178991	/nfs/dbraw/zinc/17/89/91/556178991.db2.gz	KHDKTHZSGOIZBA-YCRREMRBSA-N	0	0	467.490	3.604	50	30		JHEARN
Cc1cc(=O)c(C(=O)N2CCN([C@H](C#N)c3ccc(F)cc3)CC2)nn1-c1cccc(C(F)(F)F)c1	ZINC000012998136	556190964	/nfs/dbraw/zinc/19/09/64/556190964.db2.gz	PYEHORWGRUKEKW-OAQYLSRUSA-N	0	0	499.468	3.722	50	30		JHEARN
O=C(Nc1ccc(Cl)c(Cl)c1)[C@@H]1CC(=O)N=C(NN=Cc2ccc3c(c2)OCO3)S1	ZINC000016975360	556193851	/nfs/dbraw/zinc/19/38/51/556193851.db2.gz	LOXNCPZHGLSJRC-PUMJXZTNSA-N	0	0	465.318	3.672	50	30		JHEARN
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccc2F)cc1	ZINC000016996207	556198928	/nfs/dbraw/zinc/19/89/28/556198928.db2.gz	KSMGMXALTHLQGN-OAQYLSRUSA-N	0	0	466.490	3.564	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(OCC)c(OC)c2)cc1	ZINC000017122863	556219831	/nfs/dbraw/zinc/21/98/31/556219831.db2.gz	BAJUPEGXRNDIGG-QFIPXVFZSA-N	0	0	455.507	3.717	50	30		JHEARN
COc1ccc(S(=O)(=O)N2CCC(Nc3cc(C)c(C#N)c4nc5ccccc5n43)CC2)cc1	ZINC000026141422	556250167	/nfs/dbraw/zinc/25/01/67/556250167.db2.gz	NLSFGDZIZJCZML-UHFFFAOYSA-N	0	0	475.574	3.941	50	30		JHEARN
Cc1ccc(N(CCC#N)C(=O)CSc2nnc(-c3ccc(OC(F)F)cc3)n2N)cc1	ZINC000013075370	556276737	/nfs/dbraw/zinc/27/67/37/556276737.db2.gz	QOLDYBGGDBJWMH-UHFFFAOYSA-N	0	0	458.494	3.608	50	30		JHEARN
C=CCNC(=O)c1ccccc1NC(=O)c1nn(-c2ccccc2C(F)(F)F)c(C)cc1=O	ZINC000027393508	556277757	/nfs/dbraw/zinc/27/77/57/556277757.db2.gz	ITYYJOPZSGLROP-UHFFFAOYSA-N	0	0	456.424	3.728	50	30		JHEARN
COc1ccc(NC(=O)CC2S/C(=N\S(=O)(=O)c3ccccc3)N(c3ccccc3)C2=O)cc1	ZINC000018044612	556279451	/nfs/dbraw/zinc/27/94/51/556279451.db2.gz	DBALLUNYDSGESE-TYGLDRHGSA-N	0	0	495.582	3.917	50	30		JHEARN
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N\S(=O)(=O)c1ccc(C)cc1	ZINC000018128987	556291938	/nfs/dbraw/zinc/29/19/38/556291938.db2.gz	RVVIOWBNYMRWEU-GOTYSUTNSA-N	0	0	477.995	3.852	50	30		JHEARN
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	ZINC000027533320	556293169	/nfs/dbraw/zinc/29/31/69/556293169.db2.gz	RZXRPVXXOOKPKE-AOMKIAJQSA-N	0	0	479.529	3.960	50	30		JHEARN
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@H]3c2cccc(OC)c2O)cc1OC	ZINC000018197770	556304465	/nfs/dbraw/zinc/30/44/65/556304465.db2.gz	JFDPARCZVLHYJW-XCLFUZPHSA-N	0	0	463.490	3.805	50	30		JHEARN
COc1ccc([C@H]2C3C(=O)C[C@@H](c4ccc(OC)c(OC)c4)CC3=Nc3ncnn32)c(OC)c1	ZINC000018198057	556304727	/nfs/dbraw/zinc/30/47/27/556304727.db2.gz	UGDQBCJGELIVBX-OWJWWREXSA-N	0	0	462.506	3.728	50	30		JHEARN
COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3cccc(OC)c3OC)C2)cc1OC	ZINC000018198086	556305011	/nfs/dbraw/zinc/30/50/11/556305011.db2.gz	SGPLOIKDBJFIDX-CMJOXMDJSA-N	0	0	462.506	3.728	50	30		JHEARN
O=c1[nH]c(=O)c2c([nH]1)NC1=C(C(=O)C[C@@H](c3cccs3)C1)[C@@H]2c1ccc(OC(F)(F)F)cc1	ZINC000018200286	556307963	/nfs/dbraw/zinc/30/79/63/556307963.db2.gz	MKBYGLGQXHYGKT-ZBEGNZNMSA-N	0	0	475.448	3.982	50	30		JHEARN
COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@@H]3c3cccc(Cl)c3)C2)cc1OC	ZINC000018200734	556308585	/nfs/dbraw/zinc/30/85/85/556308585.db2.gz	CUNXEQCZVNHCDL-LHSJRXKWSA-N	0	0	451.914	3.947	50	30		JHEARN
Cc1cc(C(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)c(C)n1-c1ccc2c(c1)OCCO2	ZINC000028281998	556327339	/nfs/dbraw/zinc/32/73/39/556327339.db2.gz	JCOYXAHSXCEWQH-UHFFFAOYSA-N	0	0	494.573	3.588	50	30		JHEARN
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(-c3nc4ccccc4s3)o2)CC1	ZINC000013120414	556332814	/nfs/dbraw/zinc/33/28/14/556332814.db2.gz	UJSCXAJNJQSUEN-UHFFFAOYSA-N	0	0	478.555	3.575	50	30		JHEARN
C=CCN(Cc1ccc(Cl)s1)C(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1	ZINC000019631393	556359004	/nfs/dbraw/zinc/35/90/04/556359004.db2.gz	GLFZWHUMHYIQSD-HNNXBMFYSA-N	0	0	464.012	3.777	50	30		JHEARN
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OCC	ZINC000019723284	556361833	/nfs/dbraw/zinc/36/18/33/556361833.db2.gz	JPBKBUYEWHMOOJ-POCHDABASA-N	0	0	485.577	3.668	50	30		JHEARN
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Cl)cc1	ZINC000019727484	556362625	/nfs/dbraw/zinc/36/26/25/556362625.db2.gz	PKMNGALEPPSPIT-CYFNAFFESA-N	0	0	461.942	3.533	50	30		JHEARN
COc1ccc(/C=C2/CN(C)C/C(=C/c3ccc(OC)c(OC)c3OC)C2=O)c(OC)c1OC	ZINC000031861354	556409138	/nfs/dbraw/zinc/40/91/38/556409138.db2.gz	QIJNPXNDNGLJPA-BKHHGCLFSA-N	0	0	469.534	3.720	50	30		JHEARN
COc1cccc(COc2ccc(/C=N\NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2OC)c1	ZINC000032577638	556445529	/nfs/dbraw/zinc/44/55/29/556445529.db2.gz	SEFKWLRHQAWVAS-UCQKPKSFSA-N	0	0	471.491	3.503	50	30		JHEARN
CCN(CC)S(=O)(=O)c1cccc(NC(=O)C2CCN(c3oc(-c4ccco4)nc3C#N)CC2)c1	ZINC000032647654	556465827	/nfs/dbraw/zinc/46/58/27/556465827.db2.gz	VMWCOQMAPFVJAR-UHFFFAOYSA-N	0	0	497.577	3.692	50	30		JHEARN
COc1cc(/C=N\NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1OCc1ccccc1F	ZINC000032708261	556472991	/nfs/dbraw/zinc/47/29/91/556472991.db2.gz	AWOQUNUCGASMOA-QRVIBDJDSA-N	0	0	459.455	3.634	50	30		JHEARN
COc1cc(OC)c(N2C[C@@H](C(=O)OCc3cn4ccccc4c3C#N)CC2=O)cc1Cl	ZINC000032898800	556526282	/nfs/dbraw/zinc/52/62/82/556526282.db2.gz	WPLVJFQOIMJJDT-AWEZNQCLSA-N	0	0	453.882	3.578	50	30		JHEARN
CCOc1ccc(C(=O)NCC(=O)Nc2ccc(Oc3ccccc3C#N)nc2)cc1OCC	ZINC000032921871	556541374	/nfs/dbraw/zinc/54/13/74/556541374.db2.gz	LEWCRJBOJPWJNJ-UHFFFAOYSA-N	0	0	460.490	3.911	50	30		JHEARN
C=CCn1c(COc2ccc(F)cc2)nnc1S[C@@H](C)C(=O)c1ccc2c(c1)NC(=O)CO2	ZINC000032958308	556572261	/nfs/dbraw/zinc/57/22/61/556572261.db2.gz	YFPQZXROWIROCT-AWEZNQCLSA-N	0	0	468.510	3.877	50	30		JHEARN
C=CCN(c1ccccc1)S(=O)(=O)c1ccc2ncc(C(=O)NCCC(C)C)c(O)c2c1	ZINC000006296456	569588886	/nfs/dbraw/zinc/58/88/86/569588886.db2.gz	ROVGLGVVERFZKJ-UHFFFAOYSA-N	0	0	453.564	3.685	50	30		JHEARN
CCOC(=O)c1ccc(NC(=NC(=O)c2ccc(F)c(F)c2)NCCc2c(C)nn(C)c2C)cc1	ZINC000032973586	569605085	/nfs/dbraw/zinc/60/50/85/569605085.db2.gz	SXAUYJUVUZCBSN-UHFFFAOYSA-N	0	0	483.519	3.932	50	30		JHEARN
C=CCn1c2nc(-c3ccc(C)cc3)nn2c(=O)c(CC(=O)Nc2ccc(OC)cc2OC)c1C	ZINC000064813770	569632042	/nfs/dbraw/zinc/63/20/42/569632042.db2.gz	WDMRHYQTPMMYCQ-UHFFFAOYSA-N	0	0	473.533	3.559	50	30		JHEARN
COc1cccc(CNC(=O)c2ccc(N3CC(=O)C(c4nc5ccccc5s4)=C3N)cc2)c1	ZINC000064838271	569637011	/nfs/dbraw/zinc/63/70/11/569637011.db2.gz	YCWJUHFWEISFPB-UHFFFAOYSA-N	0	0	470.554	3.952	50	30		JHEARN
COc1ccc(CNC(=O)c2ccc(N3CC(=O)C(c4nc5ccccc5s4)=C3N)cc2)cc1	ZINC000064838249	569637037	/nfs/dbraw/zinc/63/70/37/569637037.db2.gz	VMQFPENGKKVDFF-UHFFFAOYSA-N	0	0	470.554	3.952	50	30		JHEARN
C[C@H](Cc1ccco1)NC(=O)c1cccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)c1	ZINC000064838386	569637107	/nfs/dbraw/zinc/63/71/07/569637107.db2.gz	HVMJBNOKZMCIEY-OAHLLOKOSA-N	0	0	458.543	3.967	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2nc(N3CCCCC3)sc2c1=O	ZINC000065320134	569674524	/nfs/dbraw/zinc/67/45/24/569674524.db2.gz	MLNFYDAIFAGEOA-UHFFFAOYSA-N	0	0	471.608	3.769	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2ccccc2OC)nc2nc(N3CCCCC3)sc2c1=O	ZINC000065320150	569674529	/nfs/dbraw/zinc/67/45/29/569674529.db2.gz	PJRUMKOQRXRZAT-UHFFFAOYSA-N	0	0	471.608	3.769	50	30		JHEARN
CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC)cc2)[C@H]1c1ccccc1[N+](=O)[O-]	ZINC000066091540	569677043	/nfs/dbraw/zinc/67/70/43/569677043.db2.gz	OOFPKFKCIPQCLL-OAQYLSRUSA-N	0	0	454.479	3.998	50	30		JHEARN
Cn1c2nc(N=NCc3ccc(OCc4ccccc4)cc3)n(Cc3ccccc3)c2c(=O)n(C)c1=O	ZINC000071782599	569698167	/nfs/dbraw/zinc/69/81/67/569698167.db2.gz	HDUZGHLFGKNGLO-RHANQZHGSA-N	0	0	494.555	3.507	50	30		JHEARN
COc1ccc(S(=O)(=O)NC2CCN(C(=O)Nc3ccc(Br)cc3F)CC2)cc1	ZINC000082097304	569708161	/nfs/dbraw/zinc/70/81/61/569708161.db2.gz	HHAVROTVEIMDIX-UHFFFAOYSA-N	0	0	486.363	3.585	50	30		JHEARN
CCc1nc(-c2cc(S(=O)(=O)N3CCC[C@@H](C(=O)Nc4cccc(C#N)c4)C3)c(C)s2)no1	ZINC000085650306	569712487	/nfs/dbraw/zinc/71/24/87/569712487.db2.gz	MXVKJOWIALUNNA-MRXNPFEDSA-N	0	0	485.591	3.580	50	30		JHEARN
O=C(NCc1nnnn1-c1ccc(F)c(F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	ZINC000095538079	569726143	/nfs/dbraw/zinc/72/61/43/569726143.db2.gz	SUGGYOXKCMTXJF-UHFFFAOYSA-N	0	0	451.277	3.908	50	30		JHEARN
COc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2ccc3c(c2)OCO3)cc2c1OCO2	ZINC000096335808	569740152	/nfs/dbraw/zinc/74/01/52/569740152.db2.gz	BDLKJDALXOSBPE-OAQYLSRUSA-N	0	0	493.493	3.993	50	30		JHEARN
Cc1ccc(S(=O)(=O)O[C@H]2[C@H]3OC4(CCCCC4)O[C@@H]3O[C@H]2[C@@H]2COC3(CCCCC3)O2)cc1	ZINC000096592437	569742064	/nfs/dbraw/zinc/74/20/64/569742064.db2.gz	WAVQVKLUPFTZDO-JFCAZQBUSA-N	0	0	494.606	3.945	50	30		JHEARN
CNS(=O)(=O)c1ccc(-c2ccc(/C=C\C(=O)c3cccc(N4CCOCC4)c3)o2)cc1	ZINC000096794761	569743212	/nfs/dbraw/zinc/74/32/12/569743212.db2.gz	VZOHQVQGCVQUSN-XFFZJAGNSA-N	0	0	452.532	3.587	50	30		JHEARN
COc1ccccc1OCCN1c2ccccc2[C@](O)(CC(=O)C=Cc2ccc3c(c2)OCO3)C1=O	ZINC000097414875	569744940	/nfs/dbraw/zinc/74/49/40/569744940.db2.gz	RYRZVQJLCJYBPE-MRDYAVBSSA-N	0	0	487.508	3.710	50	30		JHEARN
CCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccc(Cl)cc1	ZINC000098023328	569749795	/nfs/dbraw/zinc/74/97/95/569749795.db2.gz	KJSSSVNDMZTHSM-KRWDZBQOSA-N	0	0	495.045	3.969	50	30		JHEARN
O=C(N1CCN(Cc2ccccc2)CC1)C(F)(F)[C@]1(F)OC(F)(F)C(F)(F)C1(F)F	ZINC000098045789	569749982	/nfs/dbraw/zinc/74/99/82/569749982.db2.gz	OQVBKNSOJOZLNS-INIZCTEOSA-N	0	0	450.301	3.526	50	30		JHEARN
CCCCCCCn1c(N=NCc2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000100171765	569754721	/nfs/dbraw/zinc/75/47/21/569754721.db2.gz	VURLWRMYXBPEAP-LPYMAVHISA-N	0	0	461.364	3.602	50	30		JHEARN
CCCCCCCCCn1c(N=NC(C)c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000100167748	569754750	/nfs/dbraw/zinc/75/47/50/569754750.db2.gz	ATWVIEHMKFNQNK-WGOQTCKBSA-N	0	0	469.546	3.918	50	30		JHEARN
CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3cccc(OCC)c3)CC(=O)N2C)cc1	ZINC000100213165	569755628	/nfs/dbraw/zinc/75/56/28/569755628.db2.gz	WHVCYXHDPCWWHV-APPAOHSRSA-N	0	0	455.536	3.852	50	30		JHEARN
CN1C(=O)C[C@@H](C(=O)Nc2ccc(I)cc2)S/C1=N/c1ccccc1	ZINC000100264116	569756522	/nfs/dbraw/zinc/75/65/22/569756522.db2.gz	YLBPEXWALZZMEQ-OBAOGOGRSA-N	0	0	465.316	3.881	50	30		JHEARN
C=CCN(CC(=O)Nc1nc(-c2ccc(OC)cc2)cn1-c1ccc(F)cc1)C(=O)C(C)C	ZINC000036051941	569756583	/nfs/dbraw/zinc/75/65/83/569756583.db2.gz	YVTNNLCUDHXLCZ-UHFFFAOYSA-N	0	0	450.514	4.296	50	30		JHEARN
Cc1cccc(NC(=O)CN2c3ccccc3C(=NNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C2=O)c1	ZINC000100511441	569763350	/nfs/dbraw/zinc/76/33/50/569763350.db2.gz	GXMQQUIWWZKUMQ-ROMGYVFFSA-N	0	0	474.433	3.613	50	30		JHEARN
C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(OCCCCC)cc1	ZINC000100874776	569773553	/nfs/dbraw/zinc/77/35/53/569773553.db2.gz	UIPXERKSCWFKLQ-GYHWCHFESA-N	0	0	459.593	3.846	50	30		JHEARN
C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1cccc(Oc2ccccc2)c1	ZINC000100875733	569773678	/nfs/dbraw/zinc/77/36/78/569773678.db2.gz	PEPTUTOVXKHPMA-BZZOAKBMSA-N	0	0	463.540	3.517	50	30		JHEARN
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/S(=O)(=O)c1ccccc1	ZINC000100918782	569775759	/nfs/dbraw/zinc/77/57/59/569775759.db2.gz	BIVFPLDPSWNIAH-OLRQPGBRSA-N	0	0	463.968	3.544	50	30		JHEARN
CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1	ZINC000100975482	569778418	/nfs/dbraw/zinc/77/84/18/569778418.db2.gz	NQBDLAVFJIYHEN-IHIJCHFRSA-N	0	0	469.947	3.517	50	30		JHEARN
COc1ccc([C@@H]2c3c(=N)n(CCCn4ccnc4)cnc3OC3=C2C(=O)CC(C)(C)C3)cc1	ZINC000101158921	569785021	/nfs/dbraw/zinc/78/50/21/569785021.db2.gz	VQTZGMNKFIGIAX-NRFANRHFSA-N	0	0	459.550	3.825	50	30		JHEARN
O=C(CC1S/C(=N/S(=O)(=O)c2ccccc2)N(c2ccccc2)C1=O)Nc1ccccc1	ZINC000101219074	569787271	/nfs/dbraw/zinc/78/72/71/569787271.db2.gz	VUFIRTLDCFMFPL-XMVGPFMNSA-N	0	0	465.556	3.909	50	30		JHEARN
Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccncc1	ZINC000102169334	569810399	/nfs/dbraw/zinc/81/03/99/569810399.db2.gz	UTQNCULHBFVGEH-NPJIAGGLSA-N	0	0	493.604	3.569	50	30		JHEARN
COc1ccccc1OCC(=O)Nc1cccc(NC(=O)CCc2c(C)nc3c(C#N)cnn3c2C)c1	ZINC000040155233	569820674	/nfs/dbraw/zinc/82/06/74/569820674.db2.gz	WFVXZJMZCQSAEZ-UHFFFAOYSA-N	0	0	498.543	3.815	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)cc1Cl	ZINC000102930469	569827959	/nfs/dbraw/zinc/82/79/59/569827959.db2.gz	YFZDRQBINOFQKM-YDJIHCHBSA-N	0	0	476.982	3.554	50	30		JHEARN
COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1	ZINC000102930749	569828269	/nfs/dbraw/zinc/82/82/69/569828269.db2.gz	LPIAMWJQEFXAIX-AYWGPLOBSA-N	0	0	461.518	3.721	50	30		JHEARN
Cc1ccc2c(c1)[C@@]1(C(=O)N2)[C@@]2(C#N)[C@]1(C#N)C(=N)NC2(ON=C1CCCCC1)ON=C1CCCCC1	ZINC000103029378	569832105	/nfs/dbraw/zinc/83/21/05/569832105.db2.gz	HSBYADFOPVWUBC-NXCFDTQHSA-N	0	0	499.575	3.916	50	30		JHEARN
CC1(C)CC(=O)C2=C(C1)Nc1c(c(=O)[nH]c(=O)n1Cc1ccccc1)[C@@H]2c1ccc2c(c1)OCO2	ZINC000044974014	569839865	/nfs/dbraw/zinc/83/98/65/569839865.db2.gz	ZECNXOJKLLFTNQ-OAQYLSRUSA-N	0	0	471.513	3.514	50	30		JHEARN
C=CCC[C@@H](O)CN(CCOC)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1	ZINC000105003434	569849331	/nfs/dbraw/zinc/84/93/31/569849331.db2.gz	ULSBXFDAHUQPPY-NFBKMPQASA-N	0	0	476.614	3.668	50	30		JHEARN
Cc1nc2scc(-c3cccs3)c2c(=O)n1CC(=O)N1CCN([C@H](C#N)c2ccccc2)CC1	ZINC000049590326	569849414	/nfs/dbraw/zinc/84/94/14/569849414.db2.gz	XFDVMOIPPIHMHD-HXUWFJFHSA-N	0	0	489.626	3.904	50	30		JHEARN
Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)cc1	ZINC000049597307	569849552	/nfs/dbraw/zinc/84/95/52/569849552.db2.gz	DQQUPYHZDIQPRU-LJQANCHMSA-N	0	0	499.643	3.802	50	30		JHEARN
CCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccc(Cl)cc1	ZINC000053290031	569852467	/nfs/dbraw/zinc/85/24/67/569852467.db2.gz	UDZQPPVEWIQGEG-MRXNPFEDSA-N	0	0	481.018	3.579	50	30		JHEARN
Cc1cccc(C=CC(=O)c2ccc(N3C(=O)C[C@@H](SC(=S)N4CCOCC4)C3=O)cc2)c1	ZINC000113561863	569861908	/nfs/dbraw/zinc/86/19/08/569861908.db2.gz	KRVQTSUVQIIVPT-YHEXHBFFSA-N	0	0	480.611	3.873	50	30		JHEARN
CC(C)(C)C(=O)[C@@H]1[C@H](c2ccncc2)[C@](C#N)(C(N)=O)[C@@H]2C=Cc3cc(Br)ccc3N12	ZINC000230060750	570044288	/nfs/dbraw/zinc/04/42/88/570044288.db2.gz	QZKMTHADUPLENL-AZXNSQLWSA-N	0	0	479.378	3.822	50	30		JHEARN
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2C[C@H]2CCCO2)cc(OC)c1OC	ZINC000238923681	570047868	/nfs/dbraw/zinc/04/78/68/570047868.db2.gz	PHYBJCDXCMOAAP-ZCLJVBCSSA-N	0	0	509.555	3.793	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@H]2c1cccc(O)c1	ZINC000239009599	570048488	/nfs/dbraw/zinc/04/84/88/570048488.db2.gz	AXLIZRBSZDCPCF-UIDQEFQQSA-N	0	0	491.540	3.627	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@H]2c1cccs1	ZINC000239229146	570049536	/nfs/dbraw/zinc/04/95/36/570049536.db2.gz	UTJUYUKLDGXRQS-ZNRXUEPQSA-N	0	0	481.570	3.983	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cc(Cl)c(O)c(OC)c1	ZINC000239235704	570049661	/nfs/dbraw/zinc/04/96/61/570049661.db2.gz	WNOWJXMUURPORJ-XTDINYQCSA-N	0	0	477.941	3.619	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc(O)c(OC)c1	ZINC000239439143	570052511	/nfs/dbraw/zinc/05/25/11/570052511.db2.gz	ZMPRRAIYBIUMFA-ZQQNNKCXSA-N	0	0	483.561	3.890	50	30		JHEARN
Cc1nc2ccccc2c(=O)n1N=Cc1ccc(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1	ZINC000252603155	570085207	/nfs/dbraw/zinc/08/52/07/570085207.db2.gz	FOHKRYRQVRSJDU-UHFFFAOYSA-N	0	0	473.401	3.623	50	30		JHEARN
COc1ccccc1/C=C1\Oc2c(ccc3c2[C@@H](c2ccc4c(c2)n(C)c(=O)n4C)CC(=O)O3)C1=O	ZINC000263585730	570171200	/nfs/dbraw/zinc/17/12/00/570171200.db2.gz	LTBCPTJHIMHTQW-VLZFXTDASA-N	0	0	482.492	3.943	50	30	biogenic	JHEARN
CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC	ZINC000009184810	124042250	/nfs/dbraw/zinc/04/22/50/124042250.db2.gz	NIKHRYXWXVVZKV-IUKMQXEJSA-N	0	0	494.588	3.546	50	30		JHEARN
CCc1ccc(-n2c(=O)c3c(C)c(C(=O)N(C)C)sc3n(Cc3ccccc3C#N)c2=O)cc1	ZINC000002956844	194180027	/nfs/dbraw/zinc/18/00/27/194180027.db2.gz	JBNFYBHCZRSBTP-UHFFFAOYSA-N	0	0	472.570	3.707	50	30		JHEARN
Cc1cccc(-n2nc3c(c2NC(=O)c2ccc(S(=O)(=O)N4CCOCC4)cc2)CSC3)c1C	ZINC000003008374	194202833	/nfs/dbraw/zinc/20/28/33/194202833.db2.gz	WIBUNQQHEKRONP-UHFFFAOYSA-N	0	0	498.630	3.893	50	30		JHEARN
C=CCn1c(C)cc(C(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)C(C)C)c1C	ZINC000003342138	194291039	/nfs/dbraw/zinc/29/10/39/194291039.db2.gz	SBQZIKFQTVCLND-NRFANRHFSA-N	0	0	466.987	3.673	50	30		JHEARN
CC(=O)c1ccc(N(S(=O)(=O)c2ccc(Cl)cc2)S(=O)(=O)c2cccc(C#N)c2)cc1	ZINC000003504166	194334043	/nfs/dbraw/zinc/33/40/43/194334043.db2.gz	GTJHYONVHFYNDL-UHFFFAOYSA-N	0	0	474.947	3.998	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)cc1	ZINC000004041534	194371835	/nfs/dbraw/zinc/37/18/35/194371835.db2.gz	QLWLGFBKMVGVCF-XMMPIXPASA-N	0	0	462.546	3.552	50	30		JHEARN
Brc1ccccc1CN=Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1	ZINC000004080716	194375791	/nfs/dbraw/zinc/37/57/91/194375791.db2.gz	ZVMRGQUNVFYBIW-HYARGMPZSA-N	0	0	454.332	3.660	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Br)c(O)c(OC)c1	ZINC000004624616	194392873	/nfs/dbraw/zinc/39/28/73/194392873.db2.gz	CUTMTLJXJBTKQG-QGZVFWFLSA-N	0	0	456.292	3.905	50	30		JHEARN
C=CCn1c(SCC(=O)NCc2ccccc2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C	ZINC000008400929	194442294	/nfs/dbraw/zinc/44/22/94/194442294.db2.gz	QOCMAWWPALYJBX-QFIPXVFZSA-N	0	0	463.607	4.000	50	30		JHEARN
N#C/C(C(=O)Nc1ccc(Cl)cc1Cl)=c1\s/c(=C/c2ccncc2)c(=O)n1-c1ccccc1	ZINC000009161234	194576538	/nfs/dbraw/zinc/57/65/38/194576538.db2.gz	ZCNJYCBTHNPFHK-NHJNQAKXSA-N	0	0	493.375	3.743	50	30		JHEARN
Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(OCc4ccccc4C#N)cc3)C2=O)c1	ZINC000009263321	194645120	/nfs/dbraw/zinc/64/51/20/194645120.db2.gz	FQDOOZNPEKEFTM-ZVHZXABRSA-N	0	0	466.497	3.977	50	30		JHEARN
COc1ccc(NC(=O)CN2CCN(c3nc(-c4ccccc4)c4c(c3C#N)CCC4)CC2)cc1	ZINC000009435600	194782603	/nfs/dbraw/zinc/78/26/03/194782603.db2.gz	USQNKRLOTIOKHM-UHFFFAOYSA-N	0	0	467.573	3.878	50	30		JHEARN
CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C#N)cc2)Cc2ccccc2Cl)cc1	ZINC000009910935	195021721	/nfs/dbraw/zinc/02/17/21/195021721.db2.gz	POMUYXLGLKNEJZ-UHFFFAOYSA-N	0	0	496.976	4.000	50	30		JHEARN
C=CCn1c(S[C@@H](C)C(=O)Nc2sc3c(c2C(N)=O)CCC3)nnc1-c1ccoc1C	ZINC000012601007	195046312	/nfs/dbraw/zinc/04/63/12/195046312.db2.gz	ACUNXLCTZXOZFY-LBPRGKRZSA-N	0	0	457.581	3.801	50	30		JHEARN
Cc1c(NC2=CC(=NS(=O)(=O)c3ccccc3)c3ccccc3C2=O)c(=O)n(-c2ccccc2)n1C	ZINC000012650302	195075773	/nfs/dbraw/zinc/07/57/73/195075773.db2.gz	WYJKVCGGRHZWSL-BYNJWEBRSA-N	0	0	498.564	3.855	50	30		JHEARN
C[C@@H](Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)C(=O)NC1(C#N)CCCCC1	ZINC000012630916	195062845	/nfs/dbraw/zinc/06/28/45/195062845.db2.gz	NUNRAFZARCBRKS-GOSISDBHSA-N	0	0	498.605	3.792	50	30		JHEARN
CCc1cccc(-n2c(SCC(=O)N(CCC#N)c3ccccc3)nnc2N2CCOCC2)c1	ZINC000012635348	195066872	/nfs/dbraw/zinc/06/68/72/195066872.db2.gz	IWQWVEOUBIQDTI-UHFFFAOYSA-N	0	0	476.606	3.705	50	30		JHEARN
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)N[C@@H]1CCCCNC1=O	ZINC000012660858	195080580	/nfs/dbraw/zinc/08/05/80/195080580.db2.gz	MCPMIWGRLMMYAQ-AFVNKVQTSA-N	0	0	498.664	3.995	50	30	biogenic	JHEARN
C[C@@H]1CCCC[C@@H]1NC(=O)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C#N)cc1	ZINC000012729067	195098127	/nfs/dbraw/zinc/09/81/27/195098127.db2.gz	AQCWNDIQNLDGAJ-UZLBHIALSA-N	0	0	475.574	3.754	50	30		JHEARN
C[C@H]1CCCC[C@@H]1NC(=O)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C#N)cc1	ZINC000012729071	195098170	/nfs/dbraw/zinc/09/81/70/195098170.db2.gz	AQCWNDIQNLDGAJ-JXFKEZNVSA-N	0	0	475.574	3.754	50	30		JHEARN
CCOc1ccc([C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1	ZINC000012757910	195109421	/nfs/dbraw/zinc/10/94/21/195109421.db2.gz	ONLPEAZSRBYHJD-QHCPKHFHSA-N	0	0	467.591	3.721	50	30		JHEARN
C=CCOC[C@@H](O)CN(Cc1nc(=O)c2c(-c3ccc(OC)c(OC)c3)csc2[nH]1)CC(C)C	ZINC000036207697	128298574	/nfs/dbraw/zinc/29/85/74/128298574.db2.gz	BFRANZKMFUKXEH-SFHVURJKSA-N	0	0	487.622	3.690	50	30		JHEARN
N#Cc1cccc(S(=O)(=O)Nc2cccc(-c3nnc(Cc4ccc5c(c4)OCO5)o3)c2)c1	ZINC000021358765	195298485	/nfs/dbraw/zinc/29/84/85/195298485.db2.gz	HMQJFFHIYQHSGP-UHFFFAOYSA-N	0	0	460.471	3.729	50	30		JHEARN
Cc1ccc([C@@H](NC(=O)CN2C(=O)N[C@@](C)(c3cccc(C#N)c3)C2=O)c2cccs2)cc1	ZINC000058197651	195373287	/nfs/dbraw/zinc/37/32/87/195373287.db2.gz	JBEITZCEKYQQGC-RDGATRHJSA-N	0	0	458.543	3.601	50	30		JHEARN
C=CCNC(=O)[C@@H]1CCCN(C(=O)c2ccc(NS(=O)(=O)c3c(C)cc(C)cc3C)cc2)C1	ZINC000021706821	195319585	/nfs/dbraw/zinc/31/95/85/195319585.db2.gz	DHBCIWBEHPJNNU-OAQYLSRUSA-N	0	0	469.607	3.567	50	30		JHEARN
C[C@H]1C[C@@]2(CC(C)(C)C1)NC(=O)N(CC(=O)OCC(=O)C=C1N(C)c3ccccc3C1(C)C)C2=O	ZINC000096450243	130082962	/nfs/dbraw/zinc/08/29/62/130082962.db2.gz	YCROLRZQWSWFBY-BIUBSSAXSA-N	0	0	481.593	3.547	50	30		JHEARN
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2F)cc1	ZINC000102369079	130123652	/nfs/dbraw/zinc/12/36/52/130123652.db2.gz	OMMADIUOZJUVFV-NXLSWJSLSA-N	0	0	482.552	3.757	50	30		JHEARN
Cc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)c(F)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000102377925	130124819	/nfs/dbraw/zinc/12/48/19/130124819.db2.gz	CQCIVRZETATCLL-NXLSWJSLSA-N	0	0	482.552	3.675	50	30		JHEARN
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(C(C)C)cc1	ZINC000102402553	130126330	/nfs/dbraw/zinc/12/63/30/130126330.db2.gz	XWAWLPMWZKJNJE-KQAPWQHSSA-N	0	0	488.588	3.520	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cc(OC)ccc2OC)cc1	ZINC000102493954	130148810	/nfs/dbraw/zinc/14/88/10/130148810.db2.gz	NEMXQHOLORCELV-NXLSWJSLSA-N	0	0	491.544	3.811	50	30		JHEARN
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(C)cc1	ZINC000102541636	130197418	/nfs/dbraw/zinc/19/74/18/130197418.db2.gz	OYONLRBBPXCWSO-BUANBSPESA-N	0	0	455.518	3.660	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(OC)c2OC)cc1	ZINC000102543241	130199566	/nfs/dbraw/zinc/19/95/66/130199566.db2.gz	WTBVACXVUJXYIK-ZHHPLPSFSA-N	0	0	491.544	3.811	50	30		JHEARN
CCCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1cc3ccccc3o1)=C(O)C(=O)N2CC[NH+](C)C	ZINC000102598730	130219942	/nfs/dbraw/zinc/21/99/42/130219942.db2.gz	YYBDMQFSIAOIBB-PWBNPAGMSA-N	0	0	487.556	3.717	50	30		JHEARN
COc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC	ZINC000102698444	130244773	/nfs/dbraw/zinc/24/47/73/130244773.db2.gz	JJJXPDOVOKIYKJ-ZHHPLPSFSA-N	0	0	491.544	3.729	50	30		JHEARN
C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(Cl)c(Cl)c1	ZINC000102726351	130270690	/nfs/dbraw/zinc/27/06/90/130270690.db2.gz	BJNUGLDWAMWZBX-NHFXJNLRSA-N	0	0	477.344	3.748	50	30		JHEARN
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(F)cc1	ZINC000102736828	130280991	/nfs/dbraw/zinc/28/09/91/130280991.db2.gz	DDAYTTLNSFGJJN-MRJHHRETSA-N	0	0	453.445	3.682	50	30		JHEARN
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)cc1	ZINC000102868307	130341366	/nfs/dbraw/zinc/34/13/66/130341366.db2.gz	QGFSAFNOPSEDQI-NPJIAGGLSA-N	0	0	499.519	3.909	50	30		JHEARN
CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC	ZINC000102873675	130345614	/nfs/dbraw/zinc/34/56/14/130345614.db2.gz	RKLSOECEOCFVLT-AYWGPLOBSA-N	0	0	479.508	3.942	50	30		JHEARN
O=C(c1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)cc1Cl	ZINC000102927181	130399446	/nfs/dbraw/zinc/39/94/46/130399446.db2.gz	FZNNVGDLWLTKQO-WOOAAIBNSA-N	0	0	465.333	3.730	50	30		JHEARN
CCOC(=O)[C@@H]1[C@@H](c2ccccc2)NC(=S)N[C@@]1(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000103406617	130632250	/nfs/dbraw/zinc/63/22/50/130632250.db2.gz	WYFGGVSUGAVBJA-CWSCBRNRSA-N	0	0	498.367	3.542	50	30		JHEARN
COc1cc(/C=C/C(=O)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)ccc1OCC#N	ZINC000040071024	518130548	/nfs/dbraw/zinc/13/05/48/518130548.db2.gz	AFTDLESJZDIPMF-YCRREMRBSA-N	0	0	473.451	3.614	50	30		JHEARN
C#CCOC[C@@H](O)CN(CCC(C)C)Cc1nc(=O)c2c(-c3ccccc3OC)csc2[nH]1	ZINC000036207160	518298168	/nfs/dbraw/zinc/29/81/68/518298168.db2.gz	NUKLQASDKLLVKH-SFHVURJKSA-N	0	0	469.607	3.519	50	30		JHEARN
C#CCOC[C@H](O)CN(CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(C)cc1	ZINC000036303084	518308811	/nfs/dbraw/zinc/30/88/11/518308811.db2.gz	VSIZVRORLMSHBC-XMMPIXPASA-N	0	0	477.605	3.995	50	30		JHEARN
C#CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3ccc(OC)cc3)n2)cc1OC	ZINC000015670201	518328354	/nfs/dbraw/zinc/32/83/54/518328354.db2.gz	LJGINURPDMZFCN-FQEVSTJZSA-N	0	0	496.527	3.536	50	30		JHEARN
C#CCOc1ccc([C@H]2CC(=O)Nc3c2c(=O)nc(SCc2cccc(C)c2)n3C)cc1OC	ZINC000046017084	518329928	/nfs/dbraw/zinc/32/99/28/518329928.db2.gz	VQZTWKSVPVGZAJ-LJQANCHMSA-N	0	0	475.570	3.876	50	30		JHEARN
C#CCOc1cccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3cccc(OC)c3)n2)c1	ZINC000021726721	518332413	/nfs/dbraw/zinc/33/24/13/518332413.db2.gz	XDFHXVOORLGVQI-OAQYLSRUSA-N	0	0	466.501	3.527	50	30		JHEARN
C=C(Cl)CSc1nnc(CNC(=O)[C@H]2CCOC(C)(C)C2)n1-c1ccc(OC)cc1	ZINC000014994833	518652819	/nfs/dbraw/zinc/65/28/19/518652819.db2.gz	HILOKCXTFJQUOR-HNNXBMFYSA-N	0	0	450.992	3.942	50	30		JHEARN
C=CCC(O)(CC=C)CNC(=O)CC[C@]1(Cc2ccc(OC)c3ccccc23)CCC(=O)N1	ZINC000014882512	518685344	/nfs/dbraw/zinc/68/53/44/518685344.db2.gz	BRCYHRJDGRCPON-AREMUKBSSA-N	0	0	450.579	3.819	50	30		JHEARN
CC(C)(C)NC(=O)CCN(/N=C/c1ccc(Br)cc1)C1=NS(=O)(=O)c2ccccc21	ZINC000009601156	518723084	/nfs/dbraw/zinc/72/30/84/518723084.db2.gz	JXTDWXFAHWUKGL-OEAKJJBVSA-N	0	0	491.411	3.539	50	30		JHEARN
C=CCN(C(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1	ZINC000009613831	518737348	/nfs/dbraw/zinc/73/73/48/518737348.db2.gz	QPCLMUXBRQIWFC-FQEVSTJZSA-N	0	0	495.626	3.781	50	30		JHEARN
C=CCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2C[C@@H](C)C[C@H](C)C2)SC1=S	ZINC000002363582	518824925	/nfs/dbraw/zinc/82/49/25/518824925.db2.gz	IPICNEACZIZBBF-AWJYWUTJSA-N	0	0	454.621	3.872	50	30		JHEARN
CC(C)(C)OC(=O)NCC(=O)OC1=C[C@@H]2OC(C(F)(F)F)=C(Oc3ccccc3)C(=O)[C@H]2C=C1	ZINC000009430347	518826115	/nfs/dbraw/zinc/82/61/15/518826115.db2.gz	LWCMEDSZJVJAMU-HOTGVXAUSA-N	0	0	481.423	3.945	50	30		JHEARN
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C(=O)OCC)cc2)S/C1=N/c1ccc(O)cc1	ZINC000013661510	518845675	/nfs/dbraw/zinc/84/56/75/518845675.db2.gz	MIWDFAUMRQGEOW-UOVSXWEZSA-N	0	0	453.520	3.715	50	30		JHEARN
C=CCN1C2=C(C(=O)N([C@H](C(=O)NC3CC3)c3ccccc3)C2)[C@H](c2ccc(Cl)cc2)NC1=O	ZINC000035968544	518857119	/nfs/dbraw/zinc/85/71/19/518857119.db2.gz	QMDLBWCATTXVAW-GOTSBHOMSA-N	0	0	476.964	3.709	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Cl)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	ZINC000016700162	518971321	/nfs/dbraw/zinc/97/13/21/518971321.db2.gz	ADSQAJNQGIYYIY-FGGAIWKESA-N	0	0	480.973	3.626	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(OC)c2)cc1	ZINC000020229085	519018494	/nfs/dbraw/zinc/01/84/94/519018494.db2.gz	NDUCRVDNKMHRHJ-VWLOTQADSA-N	0	0	492.572	3.561	50	30		JHEARN
C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCOC)[C@]23c2ccccc2N(CC)C3=O)cc1C	ZINC000009557611	519020134	/nfs/dbraw/zinc/02/01/34/519020134.db2.gz	LVVQOHCJBDLSJE-MUUNZHRXSA-N	0	0	490.556	3.695	50	30		JHEARN
C=CCOc1cccc(C(=O)N2CCc3c(cnc(C)c3CNS(=O)(=O)Cc3ccccc3)C2)c1	ZINC000012243112	519053355	/nfs/dbraw/zinc/05/33/55/519053355.db2.gz	UDPLFZLYJDVQCE-UHFFFAOYSA-N	0	0	491.613	3.773	50	30		JHEARN
C=CCn1c(CC(=O)Nc2ccccc2OC)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C	ZINC000009262259	519176519	/nfs/dbraw/zinc/17/65/19/519176519.db2.gz	QBYVYAWXTIVBFC-UHFFFAOYSA-N	0	0	496.549	3.601	50	30		JHEARN
C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000012379127	519182579	/nfs/dbraw/zinc/18/25/79/519182579.db2.gz	KKQHCTPTENGFMY-UHFFFAOYSA-N	0	0	486.941	3.687	50	30		JHEARN
C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)c1ccc(S(C)(=O)=O)cc1	ZINC000016680269	519186079	/nfs/dbraw/zinc/18/60/79/519186079.db2.gz	ZCUTUUPJOMTFHH-UHFFFAOYSA-N	0	0	461.540	3.561	50	30		JHEARN
C=CCn1c(COc2ccc(OC)cc2)nnc1SCc1nc2cc(OC)c(OC)cc2c(=O)[nH]1	ZINC000009049522	519187423	/nfs/dbraw/zinc/18/74/23/519187423.db2.gz	SKKXDDHKXOYVPZ-UHFFFAOYSA-N	0	0	495.561	3.598	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nc2c3ccccc3[nH]c2c1=O	ZINC000033078117	519218960	/nfs/dbraw/zinc/21/89/60/519218960.db2.gz	AFTJFYHFRRDIIM-UHFFFAOYSA-N	0	0	450.520	3.812	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1[C@@H](C)NC(=O)c1ccccc1	ZINC000009260551	519220321	/nfs/dbraw/zinc/22/03/21/519220321.db2.gz	YWANWPNBHMPVGN-MRXNPFEDSA-N	0	0	480.550	3.903	50	30		JHEARN
C=CCn1c(S[C@H](C)C(=O)NCC(=O)Nc2c(C)cccc2C)nnc1-c1ccoc1C	ZINC000023943849	519256229	/nfs/dbraw/zinc/25/62/29/519256229.db2.gz	DMQRPPMNZKHVHL-QGZVFWFLSA-N	0	0	453.568	3.885	50	30		JHEARN
C=CCn1c2ccc(S(C)(=O)=O)cc2s/c1=N\C(=O)c1ccccc1I	ZINC000009725265	519263133	/nfs/dbraw/zinc/26/31/33/519263133.db2.gz	HXFYFXHXUVKZQS-ZZEZOPTASA-N	0	0	498.367	3.638	50	30		JHEARN
C=CCn1cc(C(=O)N2C[C@@H](C)C[C@H](C)C2)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21	ZINC000009731259	519275549	/nfs/dbraw/zinc/27/55/49/519275549.db2.gz	LKVPMJZACAPALY-PMACEKPBSA-N	0	0	485.650	3.870	50	30		JHEARN
CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)C1=O	ZINC000014879258	519339435	/nfs/dbraw/zinc/33/94/35/519339435.db2.gz	GSWFEHQEIAACPQ-PMERELPUSA-N	0	0	483.612	3.904	50	30		JHEARN
CC#CCN1C(=O)N[C@](CCCc2ccccc2)(C2CCN(C(=O)C=Cc3ccccn3)CC2)C1=O	ZINC000011782702	519340091	/nfs/dbraw/zinc/34/00/91/519340091.db2.gz	CCTSULWRYLXPMR-MGEFZWHJSA-N	0	0	484.600	3.670	50	30		JHEARN
CC(C)Oc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000020265156	519782146	/nfs/dbraw/zinc/78/21/46/519782146.db2.gz	JNFLXAOUOLHALU-QHCPKHFHSA-N	0	0	468.525	3.523	50	30		JHEARN
CC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCN([C@@H](C#N)c2cccs2)CC1	ZINC000012810890	519818184	/nfs/dbraw/zinc/81/81/84/519818184.db2.gz	QCHRQKZWXNITNG-RALZJSDHSA-N	0	0	468.667	3.814	50	30		JHEARN
CCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(OCC)cc1)=C(O)C(=O)N2C[C@@H]1CCCO1	ZINC000009556861	519865661	/nfs/dbraw/zinc/86/56/61/519865661.db2.gz	OZQWULVOOYQFIN-WTYVLRPYSA-N	0	0	490.556	3.753	50	30		JHEARN
CC1(C)CC(OC(=O)c2ccco2)CC(C)(C)N1OC(=O)CCCN1C(=O)c2ccccc2C1=O	ZINC000008856097	520286953	/nfs/dbraw/zinc/28/69/53/520286953.db2.gz	SWJTUBADGVJLDP-UHFFFAOYSA-N	0	0	482.533	3.993	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1N1CCC(C(=O)OCC)CC1	ZINC000008622498	520495990	/nfs/dbraw/zinc/49/59/90/520495990.db2.gz	ZDBHPZBPWCDVAH-XMMPIXPASA-N	0	0	466.578	3.997	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(N(CC)CC)cc1	ZINC000020608663	520501881	/nfs/dbraw/zinc/50/18/81/520501881.db2.gz	DHWPOWONYQDRSR-GNSUPJDDSA-N	0	0	454.567	3.709	50	30		JHEARN
CCOC(=O)C1=NN(c2ccc(Br)cc2)[C@]2(S1)SC(C(C)=O)=C(C)N2C	ZINC000009430948	520544432	/nfs/dbraw/zinc/54/44/32/520544432.db2.gz	RDAFVKITPGOXNN-KRWDZBQOSA-N	0	0	456.387	3.989	50	30		JHEARN
CCCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc3c(c1)C[C@H](C)O3)=C(O)C(=O)N2CCOC	ZINC000009557564	520600437	/nfs/dbraw/zinc/60/04/37/520600437.db2.gz	UJKPPWYISRGIRB-HPGBDJQBSA-N	0	0	490.556	3.536	50	30		JHEARN
CCCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(OC)c(C)c1)=C(O)C(=O)N2CCOC	ZINC000009557205	520601368	/nfs/dbraw/zinc/60/13/68/520601368.db2.gz	VXKSSWGRFLLOBD-MHZLTWQESA-N	0	0	478.545	3.529	50	30		JHEARN
CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)c(C)c1	ZINC000009994130	520878549	/nfs/dbraw/zinc/87/85/49/520878549.db2.gz	GLQQARLRWSXDLR-QHCPKHFHSA-N	0	0	484.980	3.958	50	30		JHEARN
CCCCOc1cccc(N2C(=NC(=O)Cc3ccc(OC)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000009422618	520902943	/nfs/dbraw/zinc/90/29/43/520902943.db2.gz	GIYIVKFUKDKPBD-OMSYMFARSA-N	0	0	488.631	3.718	50	30		JHEARN
CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)O[C@@H](C)C(=O)NC3(C#N)CCCCC3)cc2)cc1	ZINC000009672371	521210631	/nfs/dbraw/zinc/21/06/31/521210631.db2.gz	XUFBUOAWZZHCLQ-SFHVURJKSA-N	0	0	499.589	3.774	50	30		JHEARN
CCCc1c(OC)c2c(c(OC)c1[C@@H]1C(C(=O)OCC)=C(N)OC3=C1C(=O)CC(C)(C)C3)OCO2	ZINC000015084759	521341112	/nfs/dbraw/zinc/34/11/12/521341112.db2.gz	LGJYRPQKOVRKFD-SFHVURJKSA-N	0	0	487.549	3.875	50	30		JHEARN
CCOC(=O)c1ccc(/N=C2\S/C(=C/C(=O)OC)C(=O)N2CCc2ccc(F)cc2)cc1	ZINC000009850894	521464019	/nfs/dbraw/zinc/46/40/19/521464019.db2.gz	QVDASDFLEZJAJI-ZFKOLIOCSA-N	0	0	456.495	3.865	50	30		JHEARN
CCC(CC)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1	ZINC000009243837	521482590	/nfs/dbraw/zinc/48/25/90/521482590.db2.gz	ABUBFPSOHDUKHM-QHJNZIPSSA-N	0	0	450.504	3.623	50	30		JHEARN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1F	ZINC000020190882	521709988	/nfs/dbraw/zinc/70/99/88/521709988.db2.gz	NWPCABJYVZOIHJ-CYFNAFFESA-N	0	0	461.555	3.735	50	30		JHEARN
CCNC(=O)[C@]1(OCc2ccccc2C#N)C[C@H]2OC(C)(C)O[C@H]2[C@@H](OCc2ccccc2F)C1	ZINC000037422145	521747052	/nfs/dbraw/zinc/74/70/52/521747052.db2.gz	NVMPYVYKDGURQK-AALWMKDKSA-N	0	0	482.552	3.988	50	30		JHEARN
COc1cc(C2N=NC(=S)N2N=Cc2ccc(Br)s2)cc(OC)c1OC	ZINC000009331888	521910357	/nfs/dbraw/zinc/91/03/57/521910357.db2.gz	GHFHTSLZNGKOLK-QGMBQPNBSA-N	0	0	455.359	3.966	50	30		JHEARN
COC(=O)c1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(OC)cc4)ccc3C2=O)cc1	ZINC000009482353	521938116	/nfs/dbraw/zinc/93/81/16/521938116.db2.gz	ZWHAPPBAQPRGCZ-XKZIYDEJSA-N	0	0	466.467	3.866	50	30		JHEARN
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)cc1	ZINC000015836981	522163999	/nfs/dbraw/zinc/16/39/99/522163999.db2.gz	QDSAUAYLEAXGNJ-VOIUYBSRSA-N	0	0	484.508	3.970	50	30		JHEARN
COc1cc(C(=O)OCC(=O)N(C)C2(C#N)CCCCC2)ccc1OCC(=O)Nc1ccc(F)cc1	ZINC000009284671	522169449	/nfs/dbraw/zinc/16/94/49/522169449.db2.gz	RPSVCLGRJCENAU-UHFFFAOYSA-N	0	0	497.523	3.693	50	30		JHEARN
CN(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)cc1	ZINC000009424028	522250062	/nfs/dbraw/zinc/25/00/62/522250062.db2.gz	NWDPSBRHDUVNQM-QHCPKHFHSA-N	0	0	460.486	3.895	50	30		JHEARN
COC(=O)C(C(=O)CSc1nnc(COc2ccccc2Cl)n1C)=C1Nc2ccccc2N1	ZINC000009671865	522744390	/nfs/dbraw/zinc/74/43/90/522744390.db2.gz	BBCXIQMLGNDVDB-UHFFFAOYSA-N	0	0	485.953	3.631	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(OC)c(O)c1	ZINC000000838632	522880175	/nfs/dbraw/zinc/88/01/75/522880175.db2.gz	TUJCJIQCHQXFJV-SSOJOUAXSA-N	0	0	479.529	3.953	50	30		JHEARN
COc1cc(OCc2ccccc2)ccc1/C=N/N1CC(=O)N2Cc3[nH]c4ccccc4c3C[C@H]2C1=O	ZINC000009034069	522892700	/nfs/dbraw/zinc/89/27/00/522892700.db2.gz	XQDDBEJMLHESFY-WHYXJLTFSA-N	0	0	494.551	3.885	50	30	biogenic	JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(N(C)C)cc1	ZINC000009313310	523282379	/nfs/dbraw/zinc/28/23/79/523282379.db2.gz	RFWHHQZDLSRNHR-MWTRTKDXSA-N	0	0	450.535	3.691	50	30		JHEARN
COc1ccc(/C(C)=N/OCC(=O)N2CCO[C@@H](COCc3cccc(C(F)(F)F)c3)C2)cc1	ZINC000022643859	523365075	/nfs/dbraw/zinc/36/50/75/523365075.db2.gz	JHPLRIAZGSFNCI-LWKXQZBCSA-N	0	0	480.483	3.899	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2ccc(OC)c(OC)c2)cc1	ZINC000013426846	523565854	/nfs/dbraw/zinc/56/58/54/523565854.db2.gz	LSPGZAJUPCGFDG-QHCPKHFHSA-N	0	0	460.486	3.886	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1cc(OC)c(OC)cc1OC	ZINC000012385023	523668882	/nfs/dbraw/zinc/66/88/82/523668882.db2.gz	CZCUVSPPQRPLMT-YQBXISBOSA-N	0	0	452.507	3.943	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccc(OC)c(OC)c1	ZINC000009159783	523792745	/nfs/dbraw/zinc/79/27/45/523792745.db2.gz	NVOMPZKOZHEJMG-QHCPKHFHSA-N	0	0	469.534	3.963	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	ZINC000009436888	523793573	/nfs/dbraw/zinc/79/35/73/523793573.db2.gz	MUAQNILKPMQGSF-QHCPKHFHSA-N	0	0	499.560	3.972	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccc(OC)cc1OC	ZINC000009243965	523793777	/nfs/dbraw/zinc/79/37/77/523793777.db2.gz	WJYHPPVESKMKSE-QHCPKHFHSA-N	0	0	469.534	3.963	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(Br)c1	ZINC000016286461	523794671	/nfs/dbraw/zinc/79/46/71/523794671.db2.gz	YOLUTRMPUBSCRU-RNODOKPDSA-N	0	0	472.335	3.997	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(I)cc1	ZINC000009373043	523796975	/nfs/dbraw/zinc/79/69/75/523796975.db2.gz	SNPWFFIJOOQEGQ-KRWDZBQOSA-N	0	0	463.271	3.516	50	30		JHEARN
COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccc(O)c(OC)c2)cc1OC	ZINC000008715654	523943188	/nfs/dbraw/zinc/94/31/88/523943188.db2.gz	QRCYXDYOTAHYFH-HSZRJFAPSA-N	0	0	479.485	3.832	50	30		JHEARN
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc2c(c1)OCO2	ZINC000002923305	523968895	/nfs/dbraw/zinc/96/88/95/523968895.db2.gz	YGKLFQGNMZGNPV-SIBVEZHUSA-N	0	0	491.540	3.975	50	30		JHEARN
Cc1cc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N=C3CCCCCN3)c2)c2ccccc2n1	ZINC000033416242	524196848	/nfs/dbraw/zinc/19/68/48/524196848.db2.gz	SSIOTXKMKIJECI-UHFFFAOYSA-N	0	0	494.573	3.590	50	30		JHEARN
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccccn3)oc21	ZINC000001109249	524258261	/nfs/dbraw/zinc/25/82/61/524258261.db2.gz	FNWWTOQGNVEGBT-OAQYLSRUSA-N	0	0	458.474	3.702	50	30		JHEARN
Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)CNC(=O)CC23CC4CC(CC(C4)C2)C3)c1	ZINC000008923549	524407320	/nfs/dbraw/zinc/40/73/20/524407320.db2.gz	GSYKNKZACZKWNR-UHFFFAOYSA-N	0	0	465.594	3.816	50	30		JHEARN
Cc1cc(C)n2nc(N(Cc3ccc(C#N)cc3)S(=O)(=O)c3ccc(Cl)cc3)nc2n1	ZINC000021660040	524571101	/nfs/dbraw/zinc/57/11/01/524571101.db2.gz	LRKUSQRBVJHZRI-UHFFFAOYSA-N	0	0	452.927	3.662	50	30		JHEARN
Cc1cccc(NC(=O)CN2CCN(C(Nc3ccc(C(=O)[O-])cc3)=[NH+]CCc3ccccc3)CC2)c1	ZINC000021047185	524593190	/nfs/dbraw/zinc/59/31/90/524593190.db2.gz	LBBFLNACYYJGDC-UHFFFAOYSA-N	0	0	499.615	3.769	50	30		JHEARN
Cc1ccc(NC(=O)/C(C#N)=c2\s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2-c2ccccc2)cc1C	ZINC000012273843	524990595	/nfs/dbraw/zinc/99/05/95/524990595.db2.gz	BORBOWXFMRBBLY-JVUOWDJMSA-N	0	0	496.548	3.566	50	30		JHEARN
COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@H]3c3ccnc4ccccc43)C2)cc1OC	ZINC000018200705	525232381	/nfs/dbraw/zinc/23/23/81/525232381.db2.gz	WAIARDIUGLWXIX-OWJWWREXSA-N	0	0	468.517	3.841	50	30		JHEARN
Cc1c(C)n(C2CCCCC2)c(NC(=O)CSc2nnc(C[C@@H]3CCS(=O)(=O)C3)o2)c1C#N	ZINC000014197856	525680138	/nfs/dbraw/zinc/68/01/38/525680138.db2.gz	UVCWSNBXMCLFNN-INIZCTEOSA-N	0	0	491.639	3.573	50	30		JHEARN
Cc1ccc([C@@H]2C(C(=O)c3nc4ccccc4s3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000015230931	525791227	/nfs/dbraw/zinc/79/12/27/525791227.db2.gz	RHZYSYFAGLESBO-JOCHJYFZSA-N	0	0	477.586	3.905	50	30		JHEARN
Cc1ccc(-c2nnc(NC(=O)CN3CCN(S(=O)(=O)c4ccc(C)c(C)c4)CC3)s2)cc1	ZINC000021704769	525842950	/nfs/dbraw/zinc/84/29/50/525842950.db2.gz	CMJUVRZQFFOAKU-UHFFFAOYSA-N	0	0	485.635	3.725	50	30		JHEARN
C[C@@H](OC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)C(=O)NC1(C#N)CCCCC1	ZINC000022716821	525885110	/nfs/dbraw/zinc/88/51/10/525885110.db2.gz	NHEZVMSIAKOIPL-OAHLLOKOSA-N	0	0	452.477	3.591	50	30		JHEARN
N#C/C(C(=O)Nc1ccc(Cl)cc1Cl)=c1/s/c(=C/c2cccnc2)c(=O)n1-c1ccccc1	ZINC000006148121	526428721	/nfs/dbraw/zinc/42/87/21/526428721.db2.gz	XXFJYNBJVWYXLY-WYEFOZCHSA-N	0	0	493.375	3.743	50	30		JHEARN
N#CC1(NC(=O)COC(=O)c2ccccc2SCC(=O)Nc2ccc3c(c2)OCO3)CCCCC1	ZINC000011685400	526437034	/nfs/dbraw/zinc/43/70/34/526437034.db2.gz	ONUGGXLODPKJHF-UHFFFAOYSA-N	0	0	495.557	3.646	50	30		JHEARN
N#CCCN(C(=O)CSc1ncnc2c1cnn2-c1ccccc1)c1ccc2c(c1)OCCO2	ZINC000003558928	526452514	/nfs/dbraw/zinc/45/25/14/526452514.db2.gz	FDNPITIIRSSBFP-UHFFFAOYSA-N	0	0	472.530	3.626	50	30		JHEARN
N#Cc1ccc(CSc2ccccc2C(=O)N2CCN(CC(=O)N3CCCCC3)CC2)cc1	ZINC000025052919	526632577	/nfs/dbraw/zinc/63/25/77/526632577.db2.gz	GGEBJTJOSIRHLO-UHFFFAOYSA-N	0	0	462.619	3.621	50	30		JHEARN
N#Cc1cccc(S(=O)(=O)N2CCC[C@@H](c3nnc(C(=O)Nc4cccc(Cl)c4)s3)C2)c1	ZINC000046124618	526731146	/nfs/dbraw/zinc/73/11/46/526731146.db2.gz	CLQBDXUYPKFNKI-OAHLLOKOSA-N	0	0	487.994	3.884	50	30		JHEARN
O=C(c1ccco1)N1CCN(/C(=N/S(=O)(=O)c2cccs2)c2ccccc2Cl)CC1	ZINC000012466445	526829345	/nfs/dbraw/zinc/82/93/45/526829345.db2.gz	IWWHBRBPQHVQJZ-ZBJSNUHESA-N	0	0	463.968	3.588	50	30		JHEARN
Clc1ccc(-c2ccc(C=NN=c3cc(N4CCOCC4)[nH]c(N4CCOCC4)n3)o2)cc1	ZINC000008424533	526933436	/nfs/dbraw/zinc/93/34/36/526933436.db2.gz	CKBQHMOUKQZWHR-PCLIKHOPSA-N	0	0	468.945	3.509	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1)c1ccc(Br)cc1	ZINC000009271429	526951823	/nfs/dbraw/zinc/95/18/23/526951823.db2.gz	SAEBLQDMIKRGSS-MRJHHRETSA-N	0	0	485.378	3.593	50	30		JHEARN
Cn1c(COc2ccc([N+](=O)[O-])cc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2	ZINC000013424587	527065705	/nfs/dbraw/zinc/06/57/05/527065705.db2.gz	FSGFGGBRPZHXFP-UHFFFAOYSA-N	0	0	484.563	3.845	50	30		JHEARN
O=C1c2ccccc2C(=O)C(N2CCN(c3ccccc3)CC2)C1=NS(=O)(=O)c1cccs1	ZINC000006142887	527132150	/nfs/dbraw/zinc/13/21/50/527132150.db2.gz	XPDLUZUSNQCVSX-DAFNUICNSA-N	0	0	479.583	3.823	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(I)cc1	ZINC000102926545	536540198	/nfs/dbraw/zinc/54/01/98/536540198.db2.gz	ZFSDYZAWQWWIBB-GHNGSUTGSA-N	0	0	477.298	3.749	50	30		JHEARN
C=CCn1c(=O)c2c(nc1SCC(=O)Nc1ccc3c(c1)OCO3)sc1c2CCCC1	ZINC000000628634	553716163	/nfs/dbraw/zinc/71/61/63/553716163.db2.gz	KTYNGTJCCMYFDR-UHFFFAOYSA-N	0	0	455.561	3.982	50	30		JHEARN
C=CCn1c(=O)c2c3c(sc2nc1SCC(=O)Nc1ccc2c(c1)OCCO2)CCC3	ZINC000000628726	553716418	/nfs/dbraw/zinc/71/64/18/553716418.db2.gz	FLQVDGKBQFZJRG-UHFFFAOYSA-N	0	0	455.561	3.635	50	30		JHEARN
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NS(=O)(=O)c2ccccc2)cc1	ZINC000000657969	553737384	/nfs/dbraw/zinc/73/73/84/553737384.db2.gz	CNEDPGNTSFWVQN-OEAKJJBVSA-N	0	0	489.347	3.989	50	30		JHEARN
CCN1C(C(=O)c2ccccc2)=C(NC(=O)COc2ccc(C)cc2)c2ccccc2S1(=O)=O	ZINC000000729048	553775158	/nfs/dbraw/zinc/77/51/58/553775158.db2.gz	BXIICFFQIFEACA-UHFFFAOYSA-N	0	0	476.554	3.766	50	30		JHEARN
C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)c1ccc(OC)cc1	ZINC000001064613	553903709	/nfs/dbraw/zinc/90/37/09/553903709.db2.gz	LUZBFHRBCHVXCC-UHFFFAOYSA-N	0	0	454.527	3.559	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(C(=O)OC)cc2)cc1	ZINC000001120271	553911141	/nfs/dbraw/zinc/91/11/41/553911141.db2.gz	IFGGGKUEXNODDI-UNMCSNQZSA-N	0	0	465.502	3.629	50	30		JHEARN
CCOc1ccc(Br)cc1[C@H]1C(C(=O)OC)=C(N)OC2=C1C(=O)CC(C)(C)C2	ZINC000001148459	553916373	/nfs/dbraw/zinc/91/63/73/553916373.db2.gz	XZZISTGUVCZBLI-MRXNPFEDSA-N	0	0	450.329	3.948	50	30		JHEARN
COc1ccc(N2N[C@H]3C=C(C)C(NC=c4c(C)c(C#N)c5nc6ccccc6n5c4=O)=C[C@@H]3N2)cc1	ZINC000001408143	553966405	/nfs/dbraw/zinc/96/64/05/553966405.db2.gz	CDCRUNDMMQIWLE-ACWHDNAKSA-N	0	0	491.555	3.911	50	30		JHEARN
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	ZINC000002055498	554013455	/nfs/dbraw/zinc/01/34/55/554013455.db2.gz	JKOMXYBJVYMDEV-JOCHJYFZSA-N	0	0	473.566	3.896	50	30		JHEARN
COc1ccc(N2C(=O)C[C@@H](Sc3nc(N)c(C#N)c(-c4ccc(C)cc4)c3C#N)C2=O)cc1	ZINC000002151093	554069609	/nfs/dbraw/zinc/06/96/09/554069609.db2.gz	AUVMQILUDLQWSE-HXUWFJFHSA-N	0	0	469.526	3.815	50	30		JHEARN
CCOc1cc(/C=N/NC(=N)c2nonc2N)cc(Br)c1OCc1ccc(Cl)cc1	ZINC000002197811	554089907	/nfs/dbraw/zinc/08/99/07/554089907.db2.gz	HAULVVWXOGVAOG-PGGKNCGUSA-N	0	0	493.749	3.994	50	30		JHEARN
CCCCCNC(=O)c1c(N)n(/N=C/c2cccc(OC)c2OC)c2nc3ccccc3nc21	ZINC000002249160	554113477	/nfs/dbraw/zinc/11/34/77/554113477.db2.gz	XQLNLZFWEVXWBH-RWPZCVJISA-N	0	0	460.538	3.986	50	30		JHEARN
COc1ccc(CN2C(=O)/C(=C/c3c(C)c(C#N)c(=O)n(C)c3N3CCCC3)SC2=S)cc1	ZINC000002253895	554117192	/nfs/dbraw/zinc/11/71/92/554117192.db2.gz	KKMFAHPUTRZPCR-NDENLUEZSA-N	0	0	480.615	3.576	50	30		JHEARN
Cc1ccc(S(=O)(=O)N[C@@]2(C(F)(F)F)C(=O)N(Cc3ccco3)C3=C2C(=O)CC(C)(C)C3)cc1	ZINC000002412274	554192977	/nfs/dbraw/zinc/19/29/77/554192977.db2.gz	CMFDFRYAGPIMTO-JOCHJYFZSA-N	0	0	496.507	3.853	50	30		JHEARN
COc1ccc(CCn2cnc3c(c4nc5ccccc5nc4n3/N=C/c3cccnc3)c2=O)cc1	ZINC000002419176	554197209	/nfs/dbraw/zinc/19/72/09/554197209.db2.gz	IQNPBSFPJHHMSZ-OKCVXOCRSA-N	0	0	475.512	3.823	50	30		JHEARN
Nc1c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc2n1/N=C/c1cccnc1	ZINC000002424074	554200143	/nfs/dbraw/zinc/20/01/43/554200143.db2.gz	JNQSPMCMFJOVPN-LGJNPRDNSA-N	0	0	462.922	3.930	50	30		JHEARN
CCOc1ccccc1/C=c1/s/c(=C(/C#N)C(=O)Nc2cccc(C)c2)n(-c2ccccc2)c1=O	ZINC000002429826	554204275	/nfs/dbraw/zinc/20/42/75/554204275.db2.gz	DALFKJWPESGNFP-LHHYLTBQSA-N	0	0	481.577	3.748	50	30		JHEARN
C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(C[C@@H]3CCCO3)[C@]23c2ccccc2N(CC)C3=O)cc1	ZINC000002489260	554227003	/nfs/dbraw/zinc/22/70/03/554227003.db2.gz	HFIFFCIULOJSAF-WTYVLRPYSA-N	0	0	488.540	3.529	50	30		JHEARN
C=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)Nc1cccc(Cl)c1C	ZINC000002508678	554231176	/nfs/dbraw/zinc/23/11/76/554231176.db2.gz	HGGTZNAFVIWVFA-UHFFFAOYSA-N	0	0	453.959	3.950	50	30		JHEARN
N#Cc1cccc(NC(=O)CSc2nnc(-c3cccc(S(=O)(=O)N4CCCCC4)c3)o2)c1	ZINC000002625773	554249580	/nfs/dbraw/zinc/24/95/80/554249580.db2.gz	OLYVVXNEIQHWBW-UHFFFAOYSA-N	0	0	483.575	3.514	50	30		JHEARN
C=CCn1c(SCC(=O)N2CCc3cc(OC)c(OC)cc3C2)nc2sc(C)c(C)c2c1=O	ZINC000002860569	554387086	/nfs/dbraw/zinc/38/70/86/554387086.db2.gz	PYTGZFAGOFMIJT-UHFFFAOYSA-N	0	0	485.631	3.955	50	30		JHEARN
C=CCn1c(CC(=O)Nc2ccccc2OC)nnc1SCC(=O)Nc1nc2ccccc2s1	ZINC000002881142	554402958	/nfs/dbraw/zinc/40/29/58/554402958.db2.gz	USRTVCADLCGSEW-UHFFFAOYSA-N	0	0	494.602	3.994	50	30		JHEARN
Cc1cc(C)nc(/N=C(/NS(=O)(=O)c2ccc(Br)cc2)N2CCC(C)CC2)n1	ZINC000006023797	554500513	/nfs/dbraw/zinc/50/05/13/554500513.db2.gz	GZAIWGXYTWVEBQ-UHFFFAOYSA-N	0	0	466.405	3.554	50	30		JHEARN
CC(C)(Oc1ccc(Cl)cc1)C(=O)ONC(=N)c1ccc(I)cc1	ZINC000006211603	554519998	/nfs/dbraw/zinc/51/99/98/554519998.db2.gz	RXINMCJNJUULGI-UHFFFAOYSA-N	0	0	458.683	3.966	50	30		JHEARN
CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc3c(cc2OC)OCO3)C1=O	ZINC000008395874	554570525	/nfs/dbraw/zinc/57/05/25/554570525.db2.gz	CWTJRBPLYILACB-GRSHGNNSSA-N	0	0	467.499	3.594	50	30		JHEARN
COc1ccc(C=c2sc3n(c2=O)[C@H](c2ccccc2OC)C(C(C)=O)=C(C)N=3)c2ccccc12	ZINC000008425453	554580467	/nfs/dbraw/zinc/58/04/67/554580467.db2.gz	CYTCYAFMFFPTSB-KMBIYUNPSA-N	0	0	484.577	3.995	50	30		JHEARN
COc1ccc2ccccc2c1[C@H]1C(C(C)=O)=C(C)N=c2sc(=Cc3cccc(O)c3)c(=O)n21	ZINC000008425862	554580675	/nfs/dbraw/zinc/58/06/75/554580675.db2.gz	XCPRMXDOFKHCJC-BLJGQIRFSA-N	0	0	470.550	3.692	50	30		JHEARN
COc1ccc2ccccc2c1[C@H]1C(C(C)=O)=C(C)N=c2sc(=Cc3ccc(O)cc3)c(=O)n21	ZINC000008425908	554580889	/nfs/dbraw/zinc/58/08/89/554580889.db2.gz	YHAWWZKDDVHZQS-BLJGQIRFSA-N	0	0	470.550	3.692	50	30		JHEARN
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)C=Cc2ccccc2OC)cc1	ZINC000008442702	554592330	/nfs/dbraw/zinc/59/23/30/554592330.db2.gz	BJNIVGNMIYRVPH-XNTDXEJSSA-N	0	0	471.604	3.584	50	30		JHEARN
CC(=O)N1c2ccccc2C(=NNc2ccc(C(=O)Nc3ccccc3C)cc2[N+](=O)[O-])C1=O	ZINC000008450158	554596271	/nfs/dbraw/zinc/59/62/71/554596271.db2.gz	CHXHQRYPWDSXAO-HPNDGRJYSA-N	0	0	457.446	3.865	50	30		JHEARN
C=CCn1c(=O)c2ccc(Cl)cc2nc1S[C@@H](C(=O)N1CCOCC1)c1ccccc1	ZINC000008750336	554652438	/nfs/dbraw/zinc/65/24/38/554652438.db2.gz	SYBXSHVPKJWKSK-HXUWFJFHSA-N	0	0	455.967	3.928	50	30		JHEARN
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2F)cc1	ZINC000008779118	554676039	/nfs/dbraw/zinc/67/60/39/554676039.db2.gz	OYCBWBRVDPZGOB-QHCPKHFHSA-N	0	0	468.525	3.523	50	30		JHEARN
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)cc1	ZINC000008779707	554677075	/nfs/dbraw/zinc/67/70/75/554677075.db2.gz	IYQMHMZOMWZFOD-JOCHJYFZSA-N	0	0	470.591	3.836	50	30		JHEARN
COc1ccc(CN=Nc2nc(Nc3cc(C)ccc3C)nc(N3CCOCC3)n2)cc1OC	ZINC000008809568	554688737	/nfs/dbraw/zinc/68/87/37/554688737.db2.gz	DEANZMSYTGNLNG-MFKUBSTISA-N	0	0	463.542	3.532	50	30		JHEARN
CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1	ZINC000008837709	554738877	/nfs/dbraw/zinc/73/88/77/554738877.db2.gz	NCAGIHNJESESET-XMMPIXPASA-N	0	0	464.562	3.694	50	30		JHEARN
CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCn2ccnc2)ccc1O	ZINC000008846499	554745059	/nfs/dbraw/zinc/74/50/59/554745059.db2.gz	WXOVWJKBYQJENF-HSZRJFAPSA-N	0	0	477.517	3.665	50	30		JHEARN
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2F)cc1	ZINC000008858188	554754962	/nfs/dbraw/zinc/75/49/62/554754962.db2.gz	WBHQCAZCXABEQF-XMMPIXPASA-N	0	0	482.552	3.915	50	30		JHEARN
C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1	ZINC000008859332	554755764	/nfs/dbraw/zinc/75/57/64/554755764.db2.gz	XFASLUPVXVLSLD-VWLOTQADSA-N	0	0	492.572	3.561	50	30		JHEARN
Oc1ccc(Br)cc1CN=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1	ZINC000008872798	554769532	/nfs/dbraw/zinc/76/95/32/554769532.db2.gz	DXODBCMUOZWOJU-HYARGMPZSA-N	0	0	460.380	3.766	50	30		JHEARN
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)cc1C	ZINC000008897705	554787991	/nfs/dbraw/zinc/78/79/91/554787991.db2.gz	JPDUTAGFYYURPQ-VWLOTQADSA-N	0	0	493.604	3.870	50	30		JHEARN
C=CCn1c(SCC(=O)NC[C@H]2CCCO2)nc2scc(-c3ccc(OC)cc3)c2c1=O	ZINC000008898863	554789562	/nfs/dbraw/zinc/78/95/62/554789562.db2.gz	MFPSVEFFJIDECS-QGZVFWFLSA-N	0	0	471.604	3.707	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccccc1	ZINC000008915549	554809621	/nfs/dbraw/zinc/80/96/21/554809621.db2.gz	OQZUFBJKSSHUSF-CKNGIZQFSA-N	0	0	450.947	3.618	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2F)c(C)c1	ZINC000008926674	554823689	/nfs/dbraw/zinc/82/36/89/554823689.db2.gz	AMPGXGWFTZPXAA-XMMPIXPASA-N	0	0	480.536	3.609	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2F)c(C)c1	ZINC000008926659	554823718	/nfs/dbraw/zinc/82/37/18/554823718.db2.gz	WVCQQZLDTNWVSK-DEOSSOPVSA-N	0	0	482.552	3.833	50	30		JHEARN
CCCc1nc(N2CCN(CC(=O)Nc3cccc(OC)c3)CC2)c(C#N)c2c1COC(C)(C)C2	ZINC000008990668	554852227	/nfs/dbraw/zinc/85/22/27/554852227.db2.gz	ODAFZTNNJWNYFZ-UHFFFAOYSA-N	0	0	477.609	3.526	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(OC)c2OC)cc1	ZINC000008996277	554857037	/nfs/dbraw/zinc/85/70/37/554857037.db2.gz	TXOKRHGQRDAPND-JOCHJYFZSA-N	0	0	460.486	3.886	50	30		JHEARN
N#Cc1ccc(-c2csc(NC(=O)C3CCN(S(=O)(=O)c4ccccc4)CC3)n2)cc1	ZINC000009223079	554993098	/nfs/dbraw/zinc/99/30/98/554993098.db2.gz	CTPPNSSEFIBWOP-UHFFFAOYSA-N	0	0	452.561	3.721	50	30		JHEARN
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2Cl)cc1	ZINC000013451948	555400929	/nfs/dbraw/zinc/40/09/29/555400929.db2.gz	XWFGENJSSFEWOP-JOCHJYFZSA-N	0	0	454.954	3.949	50	30		JHEARN
Cc1ccc(OCC(=O)N2CCc3ccccc32)c(C(=O)c2cc(C#N)c(=O)n(C3CC3)c2)c1	ZINC000009588944	555401860	/nfs/dbraw/zinc/40/18/60/555401860.db2.gz	YDTUJJCENMTKOA-UHFFFAOYSA-N	0	0	453.498	3.562	50	30		JHEARN
CN(C[C@@H]1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCCC3)cc1	ZINC000009599550	555419831	/nfs/dbraw/zinc/41/98/31/555419831.db2.gz	XRCJVLMHDXTBDM-INIZCTEOSA-N	0	0	459.593	3.550	50	30		JHEARN
C[C@@H]1CCc2c(C#N)c(NC(=O)c3ccc(S(=O)(=O)N(C)C[C@@H]4CCCO4)cc3)sc2C1	ZINC000009599552	555419835	/nfs/dbraw/zinc/41/98/35/555419835.db2.gz	ZRZJNFVCFSPKOJ-WBVHZDCISA-N	0	0	473.620	3.796	50	30		JHEARN
CCn1c2ccc(S(=O)(=O)N3CCCCC3)cc2nc1SCC(=O)Nc1sccc1C#N	ZINC000009755539	555484934	/nfs/dbraw/zinc/48/49/34/555484934.db2.gz	YWXNJKUAXAMTAH-UHFFFAOYSA-N	0	0	489.648	3.895	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@H]1c1ccc(F)cc1	ZINC000019858232	555519198	/nfs/dbraw/zinc/51/91/98/555519198.db2.gz	ZXTHEULJPWVCSJ-UIAACRFSSA-N	0	0	455.507	3.821	50	30		JHEARN
COc1cccc(/N=C2\S[C@@H](C(=O)Nc3ccc(I)cc3)CC(=O)N2C)c1	ZINC000013661490	555556585	/nfs/dbraw/zinc/55/65/85/555556585.db2.gz	BAPDGXJHYCMEFD-BWORXHKJSA-N	0	0	495.342	3.890	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccs2)c(OC)c1	ZINC000013723327	555598788	/nfs/dbraw/zinc/59/87/88/555598788.db2.gz	WWFPKKWKOFVAAN-FQEVSTJZSA-N	0	0	453.520	3.630	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1Cl)c1ccc(Cl)cc1	ZINC000020057951	555621609	/nfs/dbraw/zinc/62/16/09/555621609.db2.gz	URNDYMXMZNPBOZ-FQEVSTJZSA-N	0	0	461.345	3.904	50	30		JHEARN
C/C(=N/Oc1cc(NC(=O)CCCn2nc(C)c([N+](=O)[O-])c2C)cc([N+](=O)[O-])c1)c1ccncc1	ZINC000020116358	555653957	/nfs/dbraw/zinc/65/39/57/555653957.db2.gz	QHKZGTXYJGVLSB-WGARJPEWSA-N	0	0	481.469	3.933	50	30		JHEARN
COc1ccc(OC)c(S(=O)(=O)N/N=C(\C)c2cccc(NC(=O)c3ccc(F)cc3)c2)c1	ZINC000020159663	555676663	/nfs/dbraw/zinc/67/66/63/555676663.db2.gz	DEYAUAQYJOLDPK-CVKSISIWSA-N	0	0	471.510	3.798	50	30		JHEARN
COc1cccc([C@@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCCN2CCOCC2)c1OC	ZINC000020167132	555677750	/nfs/dbraw/zinc/67/77/50/555677750.db2.gz	ZTDHVKNCRJSJIJ-XMMPIXPASA-N	0	0	494.588	3.621	50	30		JHEARN
C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000020219652	555715245	/nfs/dbraw/zinc/71/52/45/555715245.db2.gz	BKIRLRRJQGLMNR-DEOSSOPVSA-N	0	0	460.530	3.625	50	30		JHEARN
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@H]3c3ccc(C)cc3)oc21	ZINC000020219830	555716128	/nfs/dbraw/zinc/71/61/28/555716128.db2.gz	ZETIQDVHBJLLTP-QHCPKHFHSA-N	0	0	476.529	3.660	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)cc2)cc1Cl	ZINC000020229816	555720260	/nfs/dbraw/zinc/72/02/60/555720260.db2.gz	KXOGXFNXGDAJEM-QHCPKHFHSA-N	0	0	484.980	3.958	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1Cl	ZINC000020229814	555720270	/nfs/dbraw/zinc/72/02/70/555720270.db2.gz	KXOGXFNXGDAJEM-HSZRJFAPSA-N	0	0	484.980	3.958	50	30		JHEARN
CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	ZINC000020263642	555745849	/nfs/dbraw/zinc/74/58/49/555745849.db2.gz	VFIKSNSNCKGIGQ-VWLOTQADSA-N	0	0	494.588	3.703	50	30		JHEARN
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	ZINC000020263917	555746137	/nfs/dbraw/zinc/74/61/37/555746137.db2.gz	FMZZQRSUDYMMLK-XMMPIXPASA-N	0	0	498.551	3.534	50	30		JHEARN
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nc(-c4cccs4)cs3)CC2)cc1	ZINC000014251742	555754057	/nfs/dbraw/zinc/75/40/57/555754057.db2.gz	KNHDFINEYDFJKZ-UHFFFAOYSA-N	0	0	458.590	3.783	50	30		JHEARN
CCOc1ccc([C@H]2C(C(=O)c3cc(Cl)ccc3[O-])=C(O)C(=O)N2CCC[NH+](C)C)cc1OC	ZINC000020308980	555765308	/nfs/dbraw/zinc/76/53/08/555765308.db2.gz	ZPANSVMHLQDLBA-QFIPXVFZSA-N	0	0	488.968	3.983	50	30		JHEARN
COC(=O)c1cccc(C#Cc2cccc(NC(=O)CCc3nc(-c4ccncc4)no3)c2)c1	ZINC000022897897	555964545	/nfs/dbraw/zinc/96/45/45/555964545.db2.gz	OZZVJQWVXCEXDN-UHFFFAOYSA-N	0	0	452.470	3.889	50	30		JHEARN
COc1ccc(N(Cc2cc(CN3CCOCC3)cs2)S(=O)(=O)c2cccc(C#N)c2)cc1	ZINC000015730226	555971847	/nfs/dbraw/zinc/97/18/47/555971847.db2.gz	QPFUXAZJAVVLNE-UHFFFAOYSA-N	0	0	483.615	3.856	50	30		JHEARN
COc1cc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3nnnn32)ccc1OCC(=O)Nc1ccc(C)cc1	ZINC000012528811	555997587	/nfs/dbraw/zinc/99/75/87/555997587.db2.gz	PQYPCSTVUPOCIK-XMMPIXPASA-N	0	0	488.548	3.666	50	30		JHEARN
C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)n1c(CS(C)(=O)=O)nc2ccccc21	ZINC000012548343	556026266	/nfs/dbraw/zinc/02/62/66/556026266.db2.gz	FNFOKYHTPJPWHF-CQSZACIVSA-N	0	0	456.593	3.983	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2nc3cc4c(cc3s2)OCCO4)nnc1-c1ccco1	ZINC000023202306	556031046	/nfs/dbraw/zinc/03/10/46/556031046.db2.gz	GQDFEXKDEGMJBL-UHFFFAOYSA-N	0	0	455.521	3.836	50	30		JHEARN
COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Oc1ccc(C#N)cc1OC	ZINC000015988588	556101930	/nfs/dbraw/zinc/10/19/30/556101930.db2.gz	MBNPNZBZHRTHDX-UHFFFAOYSA-N	0	0	464.499	3.546	50	30		JHEARN
Cc1cc(N(CCC#N)C(=O)CN2CCC(C(=O)Nc3ccccc3O)CC2)ccc1Cl	ZINC000012796349	556113682	/nfs/dbraw/zinc/11/36/82/556113682.db2.gz	FXGQWXVOLISFSN-UHFFFAOYSA-N	0	0	454.958	3.951	50	30		JHEARN
CC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCN([C@H](C#N)c2cccs2)CC1	ZINC000012810898	556115200	/nfs/dbraw/zinc/11/52/00/556115200.db2.gz	QCHRQKZWXNITNG-BUQCLQDBSA-N	0	0	468.667	3.814	50	30		JHEARN
C=CCn1c(S[C@H](C(=O)NC(=O)NCC)c2ccccc2)nnc1-c1ccccc1OC	ZINC000012944579	556156704	/nfs/dbraw/zinc/15/67/04/556156704.db2.gz	RVQKEIAMAJVCTJ-IBGZPJMESA-N	0	0	451.552	3.819	50	30		JHEARN
CN(C(=O)CN1C(=O)N[C@](C)(c2ccc(C#N)cc2)C1=O)C(c1ccccc1)c1ccccc1	ZINC000012998273	556190966	/nfs/dbraw/zinc/19/09/66/556190966.db2.gz	JSVRMKZCSCEEOY-HHHXNRCGSA-N	0	0	452.514	3.573	50	30		JHEARN
CCOC(=O)C1=C(N)N(c2cccc([N+](=O)[O-])c2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)cc1	ZINC000025781986	556234450	/nfs/dbraw/zinc/23/44/50/556234450.db2.gz	PJIVPMKEVZTHRY-NRFANRHFSA-N	0	0	463.490	3.948	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@H]1c1ccccn1	ZINC000017532978	556262153	/nfs/dbraw/zinc/26/21/53/556262153.db2.gz	WBDABIIUOARSBV-IEXUWNMDSA-N	0	0	490.556	3.804	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(Br)c1	ZINC000027020924	556271030	/nfs/dbraw/zinc/27/10/30/556271030.db2.gz	KNJFFMZUTLUWRR-FQEVSTJZSA-N	0	0	488.334	3.835	50	30		JHEARN
CN=C(Nc1ccc(I)cc1)S[C@@H]1CC(=O)N(c2ccccc2F)C1=O	ZINC000018141540	556293350	/nfs/dbraw/zinc/29/33/50/556293350.db2.gz	DXONJIRUDBPHLY-OAHLLOKOSA-N	0	0	483.306	3.703	50	30		JHEARN
COc1cccc([C@H]2C3C(=O)C[C@H](c4cc(OC)c(OC)c(OC)c4)CC3=Nc3ncnn32)c1OC	ZINC000018198154	556304987	/nfs/dbraw/zinc/30/49/87/556304987.db2.gz	KLTOLVBKJJVGJH-FATZIPQQSA-N	0	0	492.532	3.737	50	30		JHEARN
COc1cc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3cccc([N+](=O)[O-])c3)C2)cc(OC)c1OC	ZINC000018198244	556305230	/nfs/dbraw/zinc/30/52/30/556305230.db2.gz	DFWATMYSVFGIAM-JLCFBVMHSA-N	0	0	477.477	3.628	50	30		JHEARN
CC(C)C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CC(C)C	ZINC000028639371	556338757	/nfs/dbraw/zinc/33/87/57/556338757.db2.gz	TZYWCYJVHRLUCT-ZRBLBEILSA-N	0	0	475.630	3.588	50	30	in-vitro	JHEARN
C=CCN(Cc1ccc(Cl)s1)C(=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1	ZINC000019631389	556359055	/nfs/dbraw/zinc/35/90/55/556359055.db2.gz	GLFZWHUMHYIQSD-OAHLLOKOSA-N	0	0	464.012	3.777	50	30		JHEARN
CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000008694958	569593527	/nfs/dbraw/zinc/59/35/27/569593527.db2.gz	PELNAYZRXHVFHB-QFIPXVFZSA-N	0	0	452.551	3.878	50	30		JHEARN
C=CCN1C(=O)/C(=C\c2cn(CC(=O)Nc3ccc(Cl)cc3)c3ccccc23)C(=O)NC1=S	ZINC000008722752	569599003	/nfs/dbraw/zinc/59/90/03/569599003.db2.gz	PKKYSTQGPQNNOH-UNOMPAQXSA-N	0	0	478.961	3.746	50	30		JHEARN
CCn1nc(C)c(CCNC(=NC(=O)c2ccc(OC)c(OC)c2)Nc2cccc(OC)c2)c1C	ZINC000032973187	569604793	/nfs/dbraw/zinc/60/47/93/569604793.db2.gz	OHNFRKIBCQEBMY-UHFFFAOYSA-N	0	0	479.581	3.986	50	30		JHEARN
CCOc1ccccc1NC(=NC(=O)c1ccc(OC)c(OC)c1)NCCc1c(C)nn(C)c1C	ZINC000032973508	569605078	/nfs/dbraw/zinc/60/50/78/569605078.db2.gz	RVGLRNKVESZABV-UHFFFAOYSA-N	0	0	479.581	3.893	50	30		JHEARN
C=CCn1c2ccccc2n(Cc2ccc(C(=O)NCCCSCCC)cc2)c(=O)c1=O	ZINC000032977968	569606451	/nfs/dbraw/zinc/60/64/51/569606451.db2.gz	UAYMAXPPWGZSHM-UHFFFAOYSA-N	0	0	451.592	3.661	50	30		JHEARN
CC(C)c1[n-]n(-c2cccc(Cl)c2)c(=O)c1C1=C([n+]2ccccc2)C(=O)N(C(C)C)C1=O	ZINC000033724868	569632145	/nfs/dbraw/zinc/63/21/45/569632145.db2.gz	DPSVGIPFSZDZTF-UHFFFAOYSA-O	0	0	451.934	3.788	50	30		JHEARN
C=CCNC(=O)[C@@H](CC(C)C)N1CC2=C(C1=O)[C@@H](c1ccccc1C(F)(F)F)NC(=O)N2CC=C	ZINC000034791585	569660332	/nfs/dbraw/zinc/66/03/32/569660332.db2.gz	XPBPMVUYPAHUKO-WIYYLYMNSA-N	0	0	490.526	3.771	50	30		JHEARN
CCn1c(SCC(=O)Nc2cccc(C#N)c2)nnc1-c1nc(-c2ccc(OC)cc2)no1	ZINC000065099657	569662534	/nfs/dbraw/zinc/66/25/34/569662534.db2.gz	YLEJKGDCWNKQRA-UHFFFAOYSA-N	0	0	461.507	3.626	50	30		JHEARN
Cc1ccc(C(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)cc1NC(=O)c1ccco1	ZINC000035310595	569680061	/nfs/dbraw/zinc/68/00/61/569680061.db2.gz	GMIWKYXNTBRCMS-UHFFFAOYSA-N	0	0	466.519	3.563	50	30		JHEARN
O=C(CCCc1ccc(Br)s1)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1	ZINC000035362664	569682401	/nfs/dbraw/zinc/68/24/01/569682401.db2.gz	WYNIVZUJQSQKMY-UHFFFAOYSA-N	0	0	470.414	3.943	50	30		JHEARN
CN(CCc1noc(C(=O)NCc2ccc(F)cc2)n1)C(=O)Nc1cccc(Br)c1	ZINC000082095959	569708168	/nfs/dbraw/zinc/70/81/68/569708168.db2.gz	QTBRBUQJUGTCFF-UHFFFAOYSA-N	0	0	476.306	3.621	50	30		JHEARN
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OC)c(OC)c2)c1	ZINC000085945441	569716702	/nfs/dbraw/zinc/71/67/02/569716702.db2.gz	WWOIGFMCPXTAKM-HSZRJFAPSA-N	0	0	477.517	3.578	50	30		JHEARN
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@]12c1cccc3c1N(C2=O)C(C)(C)C=C3C	ZINC000095115715	569721904	/nfs/dbraw/zinc/72/19/04/569721904.db2.gz	UGQFSBVUPCJIKI-HHHXNRCGSA-N	0	0	462.546	3.873	50	30		JHEARN
N#CCc1nc(N2CCN(C(=O)C3CC3)CC2)c(Cc2cccc(Cl)c2)c(C(F)(F)F)n1	ZINC000095541093	569726587	/nfs/dbraw/zinc/72/65/87/569726587.db2.gz	OYAHLHMSEYLDKC-UHFFFAOYSA-N	0	0	463.891	3.864	50	30		JHEARN
COc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2ccncc2)cc(OC)c1OC	ZINC000096335816	569740177	/nfs/dbraw/zinc/74/01/77/569740177.db2.gz	RDUXOTDYYSKTMZ-HXUWFJFHSA-N	0	0	466.515	3.947	50	30		JHEARN
CCOC(=O)CCN1C/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)C1	ZINC000097296542	569744801	/nfs/dbraw/zinc/74/48/01/569744801.db2.gz	MZHAIGBCPDAXAV-AXPXABNXSA-N	0	0	465.462	3.808	50	30		JHEARN
O=C1NC(=O)N(c2ccc(F)cc2)[C@@H]2NC(c3ccc(F)cc3)=NC(C(F)(F)F)(C(F)(F)F)[C@H]12	ZINC000098008431	569749524	/nfs/dbraw/zinc/74/95/24/569749524.db2.gz	VGBNZZWYXICGSS-ZFWWWQNUSA-N	0	0	492.326	3.877	50	30		JHEARN
C=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2C)n1CC(C)C)C(=S)NC1CC1	ZINC000036040654	569753202	/nfs/dbraw/zinc/75/32/02/569753202.db2.gz	XETRKDVEXYJBEX-UHFFFAOYSA-N	0	0	460.669	3.846	50	30		JHEARN
C=CCN(Cc1cnc(S(=O)(=O)Cc2cccc(C(F)(F)F)c2)n1C1CC1)C(=O)NCC	ZINC000036040614	569753205	/nfs/dbraw/zinc/75/32/05/569753205.db2.gz	ORMJBLIHWXAENY-UHFFFAOYSA-N	0	0	470.517	3.928	50	30		JHEARN
O=C1c2ccccc2C(=O)C1C1=C2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@H](c2ccccn2)N1	ZINC000100393475	569758656	/nfs/dbraw/zinc/75/86/56/569758656.db2.gz	JLNZNZMKGBPMOQ-ZVDOUQERSA-N	0	0	469.884	3.518	50	30		JHEARN
COC(=O)C1=C(Nc2cccc(OC)c2)SC(=Cc2ccc(OC)c(OC)c2OC)C1=O	ZINC000036257370	569758958	/nfs/dbraw/zinc/75/89/58/569758958.db2.gz	MYHQRFVOAVVOFX-GZTJUZNOSA-N	0	0	457.504	3.875	50	30		JHEARN
CCCCCCCCCCCCn1c(S[C@@H](C)C(=O)OC)nc2c1c(=O)[nH]c(=O)n2C	ZINC000100692777	569766962	/nfs/dbraw/zinc/76/69/62/569766962.db2.gz	WNTKONYUJCKNHN-INIZCTEOSA-N	0	0	452.621	3.998	50	30		JHEARN
C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1cc2c(ccc3ccccc32)oc1=O	ZINC000100703292	569767191	/nfs/dbraw/zinc/76/71/91/569767191.db2.gz	AXRVKQXLOVDYOA-LCUIJRPUSA-N	0	0	491.550	3.537	50	30		JHEARN
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc([N+](=O)[O-])ccc3n2CC)cc1	ZINC000100821189	569771200	/nfs/dbraw/zinc/77/12/00/569771200.db2.gz	QTJQCGOIFSFFKG-FCQUAONHSA-N	0	0	486.575	3.735	50	30		JHEARN
CC(C)(C)NC(=O)CN1CCN(C(=O)c2ccccc2SCc2ccc(C#N)cc2)CC1	ZINC000036389600	569774452	/nfs/dbraw/zinc/77/44/52/569774452.db2.gz	OGERJLVHIBRAIA-UHFFFAOYSA-N	0	0	450.608	3.523	50	30		JHEARN
C[C@@H](OC(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1)C(=O)N(CCC#N)c1ccccc1	ZINC000036426278	569775741	/nfs/dbraw/zinc/77/57/41/569775741.db2.gz	HZAYGPPNEJUQSY-WOJBJXKFSA-N	0	0	483.590	3.742	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccn1)c1ccc(Br)cc1	ZINC000101062541	569780762	/nfs/dbraw/zinc/78/07/62/569780762.db2.gz	CBZGOALPFSATKP-LFVOPCPISA-N	0	0	467.323	3.553	50	30		JHEARN
Cc1ccc(C2=NN(C(=O)CN3C(=O)N[C@](C)(c4ccc(C#N)cc4)C3=O)[C@@H](c3ccco3)C2)cc1	ZINC000036806151	569780881	/nfs/dbraw/zinc/78/08/81/569780881.db2.gz	FEZJFKMHTNJRMQ-AJTFRIOCSA-N	0	0	481.512	3.605	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1	ZINC000101287442	569789521	/nfs/dbraw/zinc/78/95/21/569789521.db2.gz	BJAJVTTZEPNNJO-SBXHHDGASA-N	0	0	480.536	3.535	50	30		JHEARN
C=CCOc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1	ZINC000101313363	569791953	/nfs/dbraw/zinc/79/19/53/569791953.db2.gz	BMNRDEINCBKBED-AYWGPLOBSA-N	0	0	482.964	3.659	50	30		JHEARN
CCOc1cc2c(cc1/C=C1/S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C1=O)OCO2	ZINC000101638987	569802280	/nfs/dbraw/zinc/80/22/80/569802280.db2.gz	NRNHQBPJRJEDJJ-ZOSJBBHMSA-N	0	0	467.547	3.884	50	30		JHEARN
CCOc1ccccc1[C@@H]1C(C(=O)OCCSCC)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@H](C)C2	ZINC000102009049	569808938	/nfs/dbraw/zinc/80/89/38/569808938.db2.gz	BEBQZTNQSLLUQZ-RBQRDFNRSA-N	0	0	487.618	3.995	50	30		JHEARN
CCOc1ccccc1[C@@H]1C(C(=O)OCCOC(C)C)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@H](C)C2	ZINC000102009919	569809068	/nfs/dbraw/zinc/80/90/68/569809068.db2.gz	WXDMEXIRLKIVRU-FQQGMQMYSA-N	0	0	485.577	3.667	50	30		JHEARN
CCOC(=O)[C@@H]1C(N=Nc2ccc([N+](=O)[O-])cc2)C[C@](C)(O)[C@@H](C(=O)OCC)[C@H]1c1ccccc1	ZINC000102117076	569809770	/nfs/dbraw/zinc/80/97/70/569809770.db2.gz	APCTVGNZYXWDIB-GTAKJUATSA-N	0	0	483.521	3.660	50	30		JHEARN
COc1ccc(N2C(=O)C[C@H](SC(=N)NN=C(C)C=Cc3ccc(N(C)C)cc3)C2=O)cc1	ZINC000102766673	569823131	/nfs/dbraw/zinc/82/31/31/569823131.db2.gz	HVPJMPGVPQDOKI-DUHBRZJWSA-N	0	0	465.579	3.740	50	30		JHEARN
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1	ZINC000102863094	569825237	/nfs/dbraw/zinc/82/52/37/569825237.db2.gz	GHROUYLBIBMBIX-SBXHHDGASA-N	0	0	482.552	3.759	50	30		JHEARN
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1	ZINC000102931916	569828550	/nfs/dbraw/zinc/82/85/50/569828550.db2.gz	GAEMFGXQQXXTNP-ZHHPLPSFSA-N	0	0	484.980	3.883	50	30		JHEARN
COc1cccc(NC(=NC(=O)c2cc(OC)c(OC)c(OC)c2)NCc2ccncc2)c1	ZINC000045940206	569840321	/nfs/dbraw/zinc/84/03/21/569840321.db2.gz	QZVYROKZDZNAAZ-UHFFFAOYSA-N	0	0	450.495	3.514	50	30		JHEARN
COc1ccc(NC(=NC(=O)c2ccc(OC)c(OC)c2)NCc2ccncc2)cc1OC	ZINC000045939567	569840329	/nfs/dbraw/zinc/84/03/29/569840329.db2.gz	JGZYXWHFJWOXFH-UHFFFAOYSA-N	0	0	450.495	3.514	50	30		JHEARN
COc1cc(NC(=NC(=O)c2cc(OC)c(OC)c(OC)c2)NCc2ccncc2)cc(OC)c1	ZINC000045940235	569840458	/nfs/dbraw/zinc/84/04/58/569840458.db2.gz	CVMORNBLCQQZIE-UHFFFAOYSA-N	0	0	480.521	3.523	50	30		JHEARN
COc1cc(OC)cc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2cccc(Br)c2)c1	ZINC000046132782	569844890	/nfs/dbraw/zinc/84/48/90/569844890.db2.gz	MHGOEAYPQRPYML-KRWDZBQOSA-N	0	0	462.344	3.843	50	30		JHEARN
COC(=O)C1C(=O)[C@@H](C(=O)OC)[C@@H](c2ccc(C#N)cc2)C(C#N)(C#N)[C@@H]1c1ccc(C)cc1	ZINC000106340711	569854054	/nfs/dbraw/zinc/85/40/54/569854054.db2.gz	SWDNLVJVNOMMMY-BHDDXSALSA-N	0	0	455.470	3.556	50	30		JHEARN
CCOc1cc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)ccc1O	ZINC000139067301	569866902	/nfs/dbraw/zinc/86/69/02/569866902.db2.gz	SJPWJSOQEIUQRL-INEOQGJTSA-N	0	0	471.550	3.746	50	30		JHEARN
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(OC)c1OC	ZINC000169693442	569871465	/nfs/dbraw/zinc/87/14/65/569871465.db2.gz	SZIDGDDCGRMEME-JHUWSKFTSA-N	0	0	471.550	3.659	50	30		JHEARN
COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc5c(c3)n(C)c(=O)n5C)CC(=O)O4)C2=O)cc1	ZINC000217710846	569881143	/nfs/dbraw/zinc/88/11/43/569881143.db2.gz	BQGZPZICQDLDOS-PAEMTNLTSA-N	0	0	482.492	3.943	50	30	biogenic	JHEARN
COc1ccc2cc([C@H]3CC(=O)Oc4ccc5c(c43)O/C(=C/c3cccnc3)C5=O)c(=O)[nH]c2c1	ZINC000217977121	569882283	/nfs/dbraw/zinc/88/22/83/569882283.db2.gz	MJDUUTRGPVFLGX-WASGLIHHSA-N	0	0	466.449	3.989	50	30		JHEARN
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OC)c(OC)c1	ZINC000229938690	570042503	/nfs/dbraw/zinc/04/25/03/570042503.db2.gz	YXKPYDKWPRTDEF-COYFIRLBSA-N	0	0	471.550	3.659	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc(O)cc1	ZINC000239433429	570052300	/nfs/dbraw/zinc/05/23/00/570052300.db2.gz	XRQFCXJFNSBLOU-VQUVXCFPSA-N	0	0	453.535	3.881	50	30		JHEARN
C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2[N+](=O)[O-])SC1=Nc1cccc([N+](=O)[O-])c1	ZINC000252606327	570085646	/nfs/dbraw/zinc/08/56/46/570085646.db2.gz	GRCHOACPFFIEIR-KRWDZBQOSA-N	0	0	455.452	3.649	50	30		JHEARN
CSc1cccc(N=C2S/C(=C/c3ccccc3OCC(=O)N3CCOCC3)C(=O)N2C)c1	ZINC000252607662	570085779	/nfs/dbraw/zinc/08/57/79/570085779.db2.gz	HDPFFBJKKHUBBD-ZOQGDPGVSA-N	0	0	483.615	3.880	50	30		JHEARN
CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2[N+](=O)[O-])SC1=Nc1ccc(OC)cc1OC	ZINC000252614646	570086393	/nfs/dbraw/zinc/08/63/93/570086393.db2.gz	JLIKGTJFKCARQN-GOSISDBHSA-N	0	0	458.496	3.592	50	30		JHEARN
COc1ccc(CC(=O)Nc2ccc(C(C)=NNS(=O)(=O)c3ccc(C)cc3)cc2)cc1	ZINC000252616670	570086686	/nfs/dbraw/zinc/08/66/86/570086686.db2.gz	KDGLAEQFLKALAJ-UHFFFAOYSA-N	0	0	451.548	3.887	50	30		JHEARN
Cc1ccc(S(=O)(=O)Oc2ccc(C=Nn3c(C)nc4ccccc4c3=O)cc2)cc1[N+](=O)[O-]	ZINC000252617566	570086708	/nfs/dbraw/zinc/08/67/08/570086708.db2.gz	KVVFBJQAPNOCAK-UHFFFAOYSA-N	0	0	478.486	3.571	50	30		JHEARN
COc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2C=NN=C2NC(=O)[C@@H](C)S2)cc1	ZINC000252621655	570087458	/nfs/dbraw/zinc/08/74/58/570087458.db2.gz	NDXIMVGZUPERNZ-CQSZACIVSA-N	0	0	469.544	3.558	50	30		JHEARN
COc1ccc(-n2c(C)cc(CN=Nc3nc(N4CCCC4)nc(N4CCCC4)n3)c2C)cc1	ZINC000252623951	570087929	/nfs/dbraw/zinc/08/79/29/570087929.db2.gz	PCVRXZVPBUJCCH-UHFFFAOYSA-N	0	0	460.586	3.934	50	30		JHEARN
Cc1c(N2C(=O)CSC2=NN=Cc2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C	ZINC000252634799	570089763	/nfs/dbraw/zinc/08/97/63/570089763.db2.gz	WQXYSPHERHLLKM-UHFFFAOYSA-N	0	0	484.379	3.717	50	30		JHEARN
CCCCCn1c2nc3ccccn3c(=O)c2cc(C#N)c1=NC(=O)c1ccc(OCC)cc1	ZINC000252674526	570093190	/nfs/dbraw/zinc/09/31/90/570093190.db2.gz	SGCWJNWKPBPFJK-UHFFFAOYSA-N	0	0	455.518	3.851	50	30		JHEARN
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4c[nH]c5ccccc45)c(=O)n32)cc1	ZINC000252676013	570093417	/nfs/dbraw/zinc/09/34/17/570093417.db2.gz	VSIKNHUKYKVPJC-RUZDIDTESA-N	0	0	499.592	3.844	50	30		JHEARN
CC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=NOCC(=O)NCCc5c[nH]cn5)CC[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000252679601	570094280	/nfs/dbraw/zinc/09/42/80/570094280.db2.gz	OTISSVUPJCZLPE-XEHVSYHUSA-N	0	0	496.652	3.724	50	30	biogenic	JHEARN
COc1ccc([C@@H]2O[C@@H]2C(=O)c2c(Br)c3c(c(OC)c2OC)OCO3)cc1OC	ZINC000253470538	570099065	/nfs/dbraw/zinc/09/90/65/570099065.db2.gz	CIBNEMZCWYHNPO-MAUKXSAKSA-N	0	0	467.268	3.535	50	30		JHEARN
COc1ccc([C@@H]2O[C@@H]2C(=O)c2c(Br)c(OC)c3c(c2OC)OCO3)cc1OC	ZINC000253471664	570099414	/nfs/dbraw/zinc/09/94/14/570099414.db2.gz	WYCAVTDVMLMKGF-MAUKXSAKSA-N	0	0	467.268	3.535	50	30		JHEARN
CCO[C@H]1[C@H](NC(=O)c2cccnc2)c2ccccc2C12CCN(C(=O)C#Cc1ccccc1)CC2	ZINC000299762565	570174928	/nfs/dbraw/zinc/17/49/28/570174928.db2.gz	NQALHITVVHJSLG-IZLXSDGUSA-N	0	0	479.580	3.883	50	30		JHEARN
O=C(N=C1SC2=C(CCCC2)C1C(=O)N[C@H]1CCS(=O)(=O)C1)c1ccc(Cl)cc1	ZINC000334158078	570184201	/nfs/dbraw/zinc/18/42/01/570184201.db2.gz	NFPCGCPHAIAUDD-FTYOGBTHSA-N	0	0	452.985	4.000	50	30		JHEARN
Cc1ccc(S(=O)(=O)N[C@H](C(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)C(C)C)cc1	ZINC000003341741	194290680	/nfs/dbraw/zinc/29/06/80/194290680.db2.gz	MOQGSNCXTPSATE-BCGDRIGESA-N	0	0	484.618	3.722	50	30		JHEARN
N#Cc1ccsc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O	ZINC000003360422	194300207	/nfs/dbraw/zinc/30/02/07/194300207.db2.gz	QJEJCHFWDCLMJP-UHFFFAOYSA-N	0	0	465.874	3.869	50	30		JHEARN
C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cc(C(=O)O[C@@H](C)C(N)=O)ccc1Cl	ZINC000003367603	194303895	/nfs/dbraw/zinc/30/38/95/194303895.db2.gz	UIQNVLPOHPIBKH-LBPRGKRZSA-N	0	0	490.887	3.771	50	30		JHEARN
C=CCn1c(SCC(=O)NCC(=O)Nc2cccc(C)c2C)nc2ccc(Cl)cc2c1=O	ZINC000003446587	194327278	/nfs/dbraw/zinc/32/72/78/194327278.db2.gz	JGGDMKNQQPYQSE-UHFFFAOYSA-N	0	0	470.982	3.700	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Br)cc1	ZINC000003630985	194344429	/nfs/dbraw/zinc/34/44/29/194344429.db2.gz	LIXIKWOHZARZKV-XNAIMREJSA-N	0	0	462.340	3.625	50	30		JHEARN
C=CCN1c2ccccc2/C(=c2/sc3nc(-c4ccc(OCCCCC)cc4)nn3c2=O)C1=O	ZINC000003649535	194349162	/nfs/dbraw/zinc/34/91/62/194349162.db2.gz	MHOJKCMSZQWXOZ-DQRAZIAOSA-N	0	0	472.570	3.838	50	30		JHEARN
Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)O[C@H](C)C2)cc1C	ZINC000004283271	194387031	/nfs/dbraw/zinc/38/70/31/194387031.db2.gz	VMDPAZZHRVIKEL-JBYIUTFZSA-N	0	0	450.564	3.899	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1	ZINC000004762203	194396113	/nfs/dbraw/zinc/39/61/13/194396113.db2.gz	MOVVIJGIZDVNGR-XORNHQRDSA-N	0	0	485.577	3.667	50	30		JHEARN
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O	ZINC000009284843	194661098	/nfs/dbraw/zinc/66/10/98/194661098.db2.gz	GOCFVVDLOUWACZ-UHFFFAOYSA-N	0	0	489.509	3.532	50	30		JHEARN
COc1ccc(C(=O)N[C@H](c2nnc(SCC(=O)c3ccc(C#N)cc3)n2C)C(C)C)cc1	ZINC000009426811	194768061	/nfs/dbraw/zinc/76/80/61/194768061.db2.gz	IGUFCQPMNVXJAS-NRFANRHFSA-N	0	0	463.563	3.797	50	30		JHEARN
CCNC(=O)[C@H]1CC(=O)N(Cc2ccc(OC)c(OC)c2)/C(=N/c2ccc(C(=O)OCC)cc2)S1	ZINC000012628230	195060716	/nfs/dbraw/zinc/06/07/16/195060716.db2.gz	QHGDAZQRUIZIAP-VGTHCDORSA-N	0	0	499.589	3.538	50	30		JHEARN
Cc1oc(-n2cccc2)c(C#N)c1C(=O)NCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O	ZINC000012845387	195151899	/nfs/dbraw/zinc/15/18/99/195151899.db2.gz	UONFUGMKFXXVKN-PDGQHHTCSA-N	0	0	464.478	3.856	50	30		JHEARN
CC(=O)c1ccc(NC(=O)CSc2nc(N3CCOCC3)c3c(c2C#N)CC(C)(C)OC3)cc1	ZINC000021150646	195282378	/nfs/dbraw/zinc/28/23/78/195282378.db2.gz	ZGMMMTXJUOZJEJ-UHFFFAOYSA-N	0	0	480.590	3.575	50	30		JHEARN
N#Cc1cnn(-c2ccccc2)c1NC(=O)COC(=O)c1ccccc1C(=O)c1cccs1	ZINC000058152785	195367161	/nfs/dbraw/zinc/36/71/61/195367161.db2.gz	JABQOXQLULYWLS-UHFFFAOYSA-N	0	0	456.483	3.832	50	30		JHEARN
Cc1ccc([C@H](NC(=O)CN2C(=O)N[C@](C)(c3cccc(C#N)c3)C2=O)c2cccs2)cc1	ZINC000058197646	195373175	/nfs/dbraw/zinc/37/31/75/195373175.db2.gz	JBEITZCEKYQQGC-WIOPSUGQSA-N	0	0	458.543	3.601	50	30		JHEARN
N#Cc1ccc(NC(=O)CSc2nccn2-c2ccc(C(=O)NCc3ccco3)cc2)cc1	ZINC000095626380	129917718	/nfs/dbraw/zinc/91/77/18/129917718.db2.gz	PXPBSUMLKROHPU-UHFFFAOYSA-N	0	0	457.515	3.998	50	30		JHEARN
Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(O)cc2)ccc1OC(C)C	ZINC000102377713	130124872	/nfs/dbraw/zinc/12/48/72/130124872.db2.gz	ZBGPAEXSUIRZBX-NPJIAGGLSA-N	0	0	494.588	3.632	50	30		JHEARN
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)s1	ZINC000102495740	130150315	/nfs/dbraw/zinc/15/03/15/130150315.db2.gz	FPSMHTLXRPNGMS-JBCNATCCSA-N	0	0	483.634	3.811	50	30		JHEARN
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@H]3c3cccc(Cl)c3)ccc2O1	ZINC000102517938	130170734	/nfs/dbraw/zinc/17/07/34/130170734.db2.gz	GEZOEGAIXJRDLG-VAGBDARLSA-N	0	0	496.991	3.807	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1	ZINC000102529684	130183085	/nfs/dbraw/zinc/18/30/85/130183085.db2.gz	QGQKNZQDYFJKCN-NHFXJNLRSA-N	0	0	466.881	3.957	50	30		JHEARN
COc1cc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccco2)ccc1O	ZINC000102543043	130199476	/nfs/dbraw/zinc/19/94/76/130199476.db2.gz	COHGWGVKIVNHNN-YDJIHCHBSA-N	0	0	450.403	3.524	50	30		JHEARN
O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1F	ZINC000102585797	130217168	/nfs/dbraw/zinc/21/71/68/130217168.db2.gz	XEBOBEYDURKGRB-MRXKLTBCSA-N	0	0	450.510	3.526	50	30		JHEARN
COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)c1	ZINC000102627442	130227094	/nfs/dbraw/zinc/22/70/94/130227094.db2.gz	XNQFYEOFVCUMCJ-RTDSZZKTSA-N	0	0	463.515	3.805	50	30		JHEARN
C=CCN1C(=O)/C(=C\c2c(=O)n3cc(C)ccc3nc2N2C[C@@H](C)C[C@H](C)C2)SC1=S	ZINC000102681968	130236354	/nfs/dbraw/zinc/23/63/54/130236354.db2.gz	IPICNEACZIZBBF-CDVYCHGGSA-N	0	0	454.621	3.872	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cc(OC)ccc2OC)cc1	ZINC000102718982	130264992	/nfs/dbraw/zinc/26/49/92/130264992.db2.gz	MBJHNYACYHXXIB-JBCNATCCSA-N	0	0	450.447	3.635	50	30		JHEARN
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1	ZINC000102737046	130281782	/nfs/dbraw/zinc/28/17/82/130281782.db2.gz	SRRBFRJTDOSBMX-KZVIGXRYSA-N	0	0	488.500	3.627	50	30		JHEARN
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1	ZINC000102737056	130281799	/nfs/dbraw/zinc/28/17/99/130281799.db2.gz	SRRBFRJTDOSBMX-FIMCBBJJSA-N	0	0	488.500	3.627	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2cccc(Br)c2)cc1	ZINC000102798897	130307480	/nfs/dbraw/zinc/30/74/80/130307480.db2.gz	CIMJAHPJDYFBNK-WOOAAIBNSA-N	0	0	460.324	3.916	50	30		JHEARN
COC(=O)c1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccco2)cc1	ZINC000102889443	130371026	/nfs/dbraw/zinc/37/10/26/130371026.db2.gz	MSISJWKNWJGJNO-NHFXJNLRSA-N	0	0	462.414	3.596	50	30		JHEARN
C#CCOc1cc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3ccc(F)cc3)n2)ccc1OC	ZINC000021726826	518319644	/nfs/dbraw/zinc/31/96/44/518319644.db2.gz	HQMMKAHUUCPAAW-LJQANCHMSA-N	0	0	484.491	3.667	50	30		JHEARN
C#CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3ccccc3)n2)cc1OC	ZINC000015670311	518329121	/nfs/dbraw/zinc/32/91/21/518329121.db2.gz	QKZVSEMOODMQFO-LJQANCHMSA-N	0	0	466.501	3.527	50	30		JHEARN
C#CCOc1ccc([C@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccccc2C)n3C)cc1OC	ZINC000046016991	518329873	/nfs/dbraw/zinc/32/98/73/518329873.db2.gz	RSAYRQWTJSTXNE-LJQANCHMSA-N	0	0	475.570	3.876	50	30		JHEARN
CC(C)(C)C(=O)[C@@H]1[C@H](c2ccncc2)[C@@](C#N)(C(N)=O)[C@H]2C=Cc3cc(Br)ccc3N21	ZINC000012364919	518595532	/nfs/dbraw/zinc/59/55/32/518595532.db2.gz	QZKMTHADUPLENL-XUJKJYMVSA-N	0	0	479.378	3.822	50	30		JHEARN
C=C(C)CSc1nnc(S[C@H](C)C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)s1	ZINC000009386864	518627388	/nfs/dbraw/zinc/62/73/88/518627388.db2.gz	DAUBBTUWIHCYRO-CYBMUJFWSA-N	0	0	472.683	3.884	50	30		JHEARN
C=C(Cl)CSc1nnc(CNS(=O)(=O)c2cccs2)n1-c1ccc(OC)cc1	ZINC000012151892	518653197	/nfs/dbraw/zinc/65/31/97/518653197.db2.gz	KAJBBAMVASPZSQ-UHFFFAOYSA-N	0	0	457.002	3.661	50	30		JHEARN
C=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@@]2(C)[C@H]1C/C=C1/C(=O)OC[C@H]1OC(C)=O	ZINC000015415113	518664139	/nfs/dbraw/zinc/66/41/39/518664139.db2.gz	KJFJXGDQSMGFTO-CELUTCFBSA-N	0	0	476.566	3.675	50	30	biogenic	JHEARN
C=CCC[C@@H](O)CN(CCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1	ZINC000036309106	518714992	/nfs/dbraw/zinc/71/49/92/518714992.db2.gz	BZRRATGVARTWAK-QPPBQGQZSA-N	0	0	472.651	3.837	50	30		JHEARN
C=CCC[C@H](O)CN(CCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1	ZINC000036310145	518724196	/nfs/dbraw/zinc/72/41/96/518724196.db2.gz	LXMOYNFEOQHFJI-REWPJTCUSA-N	0	0	476.614	3.668	50	30		JHEARN
C=CCN(CC(=O)Nc1nc(-c2cccc(OC)c2)cn1-c1ccc(OC)cc1)C(=O)C1CC1	ZINC000036049268	518759530	/nfs/dbraw/zinc/75/95/30/518759530.db2.gz	VIQOOSJAILWEIH-UHFFFAOYSA-N	0	0	460.534	3.920	50	30		JHEARN
C=CCN(CC=C)C(=O)c1cn(C[C@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O	ZINC000012053352	518769313	/nfs/dbraw/zinc/76/93/13/518769313.db2.gz	AURMTHZQRCNLSG-OAQYLSRUSA-N	0	0	455.599	3.684	50	30		JHEARN
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NC2CCCC2)c1	ZINC000015978291	518811322	/nfs/dbraw/zinc/81/13/22/518811322.db2.gz	JAASUWUACNEUEQ-UHFFFAOYSA-N	0	0	476.982	3.937	50	30		JHEARN
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)N2CCC(C)CC2)c1	ZINC000011421326	518818674	/nfs/dbraw/zinc/81/86/74/518818674.db2.gz	KGIAYIKIPNLCSW-HXUWFJFHSA-N	0	0	470.591	3.872	50	30		JHEARN
C=CCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2C[C@H](C)C[C@H](C)C2)SC1=S	ZINC000012438518	518824176	/nfs/dbraw/zinc/82/41/76/518824176.db2.gz	IPICNEACZIZBBF-NNVWJYBBSA-N	0	0	454.621	3.872	50	30		JHEARN
C=CCN1C(=O)COc2ccc(NC(=O)c3cc(=O)c4ccc(Br)cc4o3)cc21	ZINC000032593363	518835317	/nfs/dbraw/zinc/83/53/17/518835317.db2.gz	PSIFNCHZZWIICL-UHFFFAOYSA-N	0	0	455.264	3.719	50	30		JHEARN
C=CCN1C(=O)S/C(=C/c2cc(OCC)c(OCC(=O)OC)cc2Br)C1=O	ZINC000009260891	518841607	/nfs/dbraw/zinc/84/16/07/518841607.db2.gz	BWJBEARPVJKXFA-OVCLIPMQSA-N	0	0	456.314	3.622	50	30		JHEARN
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)N(CCc2ccc(OC)cc2)C1=S	ZINC000015319463	518842475	/nfs/dbraw/zinc/84/24/75/518842475.db2.gz	YKMFJXMEWBVZBG-HXUWFJFHSA-N	0	0	457.983	3.904	50	30		JHEARN
C=CCN1CC(=O)N2[C@@H](Cc3c4ccccc4[nH]c3[C@@H]2c2ccc(OC(C)C)c(OC)c2)C1=O	ZINC000002110699	518857638	/nfs/dbraw/zinc/85/76/38/518857638.db2.gz	JSTXBRBBTWDIMI-LVXARBLLSA-N	0	0	459.546	3.835	50	30	biogenic	JHEARN
C=CCNC(=O)c1ccccc1NC(=O)CN1c2ccc(CC)cc2-c2ccccc2S1(=O)=O	ZINC000021176773	518940102	/nfs/dbraw/zinc/94/01/02/518940102.db2.gz	RDRDOKHRPNPYRZ-UHFFFAOYSA-N	0	0	475.570	3.979	50	30		JHEARN
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1	ZINC000013858213	518941328	/nfs/dbraw/zinc/94/13/28/518941328.db2.gz	CSGKFMSMGZDEMT-UHFFFAOYSA-N	0	0	461.971	3.683	50	30		JHEARN
C=CCNC(=O)c1cn(Cc2ccc(C)o2)cc(C(=O)NCC2C3CC4CC(C3)CC2C4)c1=O	ZINC000015001574	518945938	/nfs/dbraw/zinc/94/59/38/518945938.db2.gz	RRIRFGQFEWLCOZ-UHFFFAOYSA-N	0	0	463.578	3.516	50	30		JHEARN
C=CCOC[C@@H](O)CN(CC=C)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C	ZINC000036309429	518983490	/nfs/dbraw/zinc/98/34/90/518983490.db2.gz	LVAJJECLVILEKJ-LADGPHEKSA-N	0	0	484.662	3.921	50	30		JHEARN
C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCOC)[C@@]23c2ccccc2N(CCC)C3=O)cc1	ZINC000009557100	519021238	/nfs/dbraw/zinc/02/12/38/519021238.db2.gz	IHGWSPAKIUXEQK-NDEPHWFRSA-N	0	0	490.556	3.777	50	30		JHEARN
C=CCOc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccccc3O2)cc1	ZINC000064986329	519039761	/nfs/dbraw/zinc/03/97/61/519039761.db2.gz	NOQTZAKHJXGLLV-DEOSSOPVSA-N	0	0	480.542	3.855	50	30		JHEARN
C=CCOc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1	ZINC000064985420	519039869	/nfs/dbraw/zinc/03/98/69/519039869.db2.gz	CCRBNPTWVKYHEP-HSZRJFAPSA-N	0	0	450.516	3.846	50	30		JHEARN
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000009991948	519047103	/nfs/dbraw/zinc/04/71/03/519047103.db2.gz	QHZKBYWJSOIASX-VWLOTQADSA-N	0	0	492.572	3.561	50	30		JHEARN
C=CCn1c(-c2ccc(Cl)cc2)cnc1SCC(=O)NN1C(=O)N[C@](C)(c2ccccc2)C1=O	ZINC000009492067	519149056	/nfs/dbraw/zinc/14/90/56/519149056.db2.gz	XVFBCAKROJRROB-XMMPIXPASA-N	0	0	495.992	3.980	50	30		JHEARN
C=CCn1c(C)cc(C(=O)CSc2nnc(N3CCOCC3)n2-c2cccc(F)c2)c1C	ZINC000017947209	519171034	/nfs/dbraw/zinc/17/10/34/519171034.db2.gz	ZMQUVWJAUUKWAN-UHFFFAOYSA-N	0	0	455.559	3.822	50	30		JHEARN
C=CCn1c(CN(C[C@H]2CCCO2)C(=O)C2CCCC2)cnc1S(=O)(=O)Cc1ccccc1	ZINC000036031280	519180758	/nfs/dbraw/zinc/18/07/58/519180758.db2.gz	LJWQKSUIBWEOOP-HSZRJFAPSA-N	0	0	471.623	3.741	50	30		JHEARN
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1nc2ccccc2s1	ZINC000009261230	519181972	/nfs/dbraw/zinc/18/19/72/519181972.db2.gz	XQDMHSOTMCGYFS-UHFFFAOYSA-N	0	0	494.602	3.743	50	30		JHEARN
C=CCn1c(Cc2ccccc2)nnc1SCC(=O)N1CCN(c2ccccc2F)CC1	ZINC000009504547	519192291	/nfs/dbraw/zinc/19/22/91/519192291.db2.gz	SWWTWBCYKBJERE-UHFFFAOYSA-N	0	0	451.571	3.635	50	30		JHEARN
C=CCn1c(SCC(=O)N2CCc3ccccc3C2)nnc1[C@@H](C)NC(=O)c1ccccc1F	ZINC000009263152	519203105	/nfs/dbraw/zinc/20/31/05/519203105.db2.gz	GAVSMSNGHSSRHN-QGZVFWFLSA-N	0	0	479.581	3.771	50	30		JHEARN
C=CCn1c(SCC(=O)NCCCN(C)c2ccccc2)nc2cc(Cl)ccc2c1=O	ZINC000024832314	519206561	/nfs/dbraw/zinc/20/65/61/519206561.db2.gz	WUCKQHQRZIPSJM-UHFFFAOYSA-N	0	0	456.999	3.971	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1[C@H](C)NC(=O)c1ccccc1	ZINC000009260554	519220780	/nfs/dbraw/zinc/22/07/80/519220780.db2.gz	YWANWPNBHMPVGN-INIZCTEOSA-N	0	0	480.550	3.903	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1	ZINC000009302359	519225080	/nfs/dbraw/zinc/22/50/80/519225080.db2.gz	MLLBDCRDGOIKRQ-MRXNPFEDSA-N	0	0	483.569	3.763	50	30		JHEARN
C=CCn1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1[C@@H](C)NC(=O)c1ccccc1F	ZINC000009328909	519251591	/nfs/dbraw/zinc/25/15/91/519251591.db2.gz	NCNJVAOHIMZGQG-CABCVRRESA-N	0	0	497.552	3.942	50	30		JHEARN
C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3sc4c(c3C(N)=O)CCCC4)nc21	ZINC000009667794	519263807	/nfs/dbraw/zinc/26/38/07/519263807.db2.gz	CTVRAWPSWMLZBK-UHFFFAOYSA-N	0	0	478.603	3.936	50	30		JHEARN
CC#CCN1C(=O)N[C@@](CCCc2ccccc2)(C2CCN(C(=O)CCc3ccco3)CC2)C1=O	ZINC000011970076	519338055	/nfs/dbraw/zinc/33/80/55/519338055.db2.gz	VOMQOMKDEJQCIE-NDEPHWFRSA-N	0	0	475.589	3.788	50	30		JHEARN
CC(C)c1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N=C3CCCCCN3)c2)cc1	ZINC000009579694	519835340	/nfs/dbraw/zinc/83/53/40/519835340.db2.gz	NJTZMYUFDAGRHO-UHFFFAOYSA-N	0	0	471.579	3.856	50	30		JHEARN
CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1N1CCCCC1	ZINC000020444858	519861638	/nfs/dbraw/zinc/86/16/38/519861638.db2.gz	AOBWBYQUSAHDSQ-FWRKBDRZSA-N	0	0	456.033	3.732	50	30		JHEARN
CCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(OCC)cc1)=C(O)C(=O)N2C[C@H]1CCCO1	ZINC000009556865	519865741	/nfs/dbraw/zinc/86/57/41/519865741.db2.gz	OZQWULVOOYQFIN-PIIWDFAUSA-N	0	0	490.556	3.753	50	30		JHEARN
CCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(C)cc1)=C(O)C(=O)N2C[C@@H]1CCCO1	ZINC000009556969	519865900	/nfs/dbraw/zinc/86/59/00/519865900.db2.gz	NYYUSSQQJNKMNI-UZTOHYMASA-N	0	0	460.530	3.663	50	30		JHEARN
CC1(C)CC2=C(C(=O)C1)[C@](NS(=O)(=O)c1ccc(N)cc1)(C(F)(F)F)C(=O)N2c1ccccc1	ZINC000009344407	520290421	/nfs/dbraw/zinc/29/04/21/520290421.db2.gz	APGDULYFNOTYSF-JOCHJYFZSA-N	0	0	493.507	3.538	50	30		JHEARN
CCCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(F)cc1)=C(O)C(=O)N2CCCOC	ZINC000009556788	520600326	/nfs/dbraw/zinc/60/03/26/520600326.db2.gz	RAQCHDMQWPCWMO-SANMLTNESA-N	0	0	466.509	3.741	50	30		JHEARN
CCOc1cc([C@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1OC(C)=O	ZINC000009968583	520782067	/nfs/dbraw/zinc/78/20/67/520782067.db2.gz	NPTFQZABTNULDX-QHCPKHFHSA-N	0	0	471.550	3.804	50	30		JHEARN
CCOc1ccc(CN=Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1OCC	ZINC000008694782	520854588	/nfs/dbraw/zinc/85/45/88/520854588.db2.gz	VXIYTONXLDDKOH-KOEQRZSOSA-N	0	0	463.542	3.695	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC	ZINC000009042599	521238571	/nfs/dbraw/zinc/23/85/71/521238571.db2.gz	WNZVDANQWGIUAH-OAQYLSRUSA-N	0	0	451.479	3.552	50	30		JHEARN
CCOC(=O)[C@H]1C(=O)C=C(c2ccc(NS(C)(=O)=O)cc2)C[C@@H]1c1ccccc1OCC	ZINC000009969654	521277108	/nfs/dbraw/zinc/27/71/08/521277108.db2.gz	IIYWIXAUGMWQJE-NFBKMPQASA-N	0	0	457.548	3.776	50	30		JHEARN
CCOC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)cc2)c1C	ZINC000009008385	521360542	/nfs/dbraw/zinc/36/05/42/521360542.db2.gz	RKMDYLVGAFKVPA-QHCPKHFHSA-N	0	0	489.528	3.990	50	30		JHEARN
CCOC(=O)c1ccc(NC(=NC(=O)c2cc(OC)cc(OC)c2)NCc2ccncc2)cc1	ZINC000035481088	521479697	/nfs/dbraw/zinc/47/96/97/521479697.db2.gz	MKPMDWBBVGKMCQ-UHFFFAOYSA-N	0	0	462.506	3.674	50	30		JHEARN
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(C=O)c4ccccc4C3c3ccccc32)cc1	ZINC000000653554	521485508	/nfs/dbraw/zinc/48/55/08/521485508.db2.gz	CDBKIMZFJKVALI-WUIRLBBUSA-N	0	0	451.478	3.613	50	30		JHEARN
CCOCCC[NH+]=C(Nc1ccc(C(=O)[O-])cc1)N1CCN(CCOc2ccc(Cl)cc2)CC1	ZINC000021046322	521705462	/nfs/dbraw/zinc/70/54/62/521705462.db2.gz	PSXUQYCHRLLLDU-UHFFFAOYSA-N	0	0	489.016	3.739	50	30		JHEARN
COc1cc(-c2nc3n(n2)[C@H](c2ccc4c(c2)OCO4)C2C(=O)CCCC2=N3)cc(OC)c1OC	ZINC000016943766	521907543	/nfs/dbraw/zinc/90/75/43/521907543.db2.gz	OMHMUCYGMLAKSJ-JOCHJYFZSA-N	0	0	476.489	3.722	50	30		JHEARN
COC(=O)c1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(F)cc4)ccc3C2=O)cc1	ZINC000009485656	521937104	/nfs/dbraw/zinc/93/71/04/521937104.db2.gz	PMPFRHKRKGDFLK-MTJSOVHGSA-N	0	0	454.431	3.996	50	30		JHEARN
COc1cc(/C=C/C(=O)c2ccc3c(c2)OCCO3)cc(Br)c1OCC(=O)N(C)C	ZINC000009492945	521940854	/nfs/dbraw/zinc/94/08/54/521940854.db2.gz	KUNGAXOKBRMEKE-GQCTYLIASA-N	0	0	476.323	3.592	50	30		JHEARN
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)cc1	ZINC000015837084	522164366	/nfs/dbraw/zinc/16/43/66/522164366.db2.gz	BQVOOZGVXSZEQJ-VOIUYBSRSA-N	0	0	484.508	3.970	50	30		JHEARN
COC[C@@H](C)n1c(SCC(=O)N(CCC#N)c2ccc(F)cc2)nc2ccccc2c1=O	ZINC000003456421	522284799	/nfs/dbraw/zinc/28/47/99/522284799.db2.gz	YBCSMPHDOLLAFM-MRXNPFEDSA-N	0	0	454.527	3.782	50	30		JHEARN
COc1cc([C@@H]2CC(=O)N(Nc3cc(=O)[nH]nc3-c3ccccc3)C3=C2C(=O)CCC3)ccc1O	ZINC000012419052	522924449	/nfs/dbraw/zinc/92/44/49/522924449.db2.gz	NUSKOFBSLPMKHQ-KRWDZBQOSA-N	0	0	472.501	3.501	50	30		JHEARN
CN(CCc1noc(-c2ccc(C(=O)N3CCCCC3)cc2)n1)C(=O)Nc1cccc(C#N)c1	ZINC000033128804	522996269	/nfs/dbraw/zinc/99/62/69/522996269.db2.gz	LKJLTJLQBJZWND-UHFFFAOYSA-N	0	0	458.522	3.941	50	30		JHEARN
COc1ccc(-c2nnc(SCC(=O)Nc3ccc(CC#N)cc3)n2C[C@H]2CCCO2)cc1	ZINC000014136689	523260410	/nfs/dbraw/zinc/26/04/10/523260410.db2.gz	ROCSQXYGMHILDD-OAQYLSRUSA-N	0	0	463.563	3.930	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cc(OC)ccc1OC	ZINC000009302055	523278516	/nfs/dbraw/zinc/27/85/16/523278516.db2.gz	RWZJNCFIGATWAP-QFIPXVFZSA-N	0	0	455.507	3.636	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cc(OC)ccc1OC	ZINC000009339540	523279445	/nfs/dbraw/zinc/27/94/45/523279445.db2.gz	RWZJNCFIGATWAP-JOCHJYFZSA-N	0	0	455.507	3.636	50	30		JHEARN
COc1ccc(/C=N/NS(=O)(=O)c2ccc(CC(C)C)cc2)cc1COc1ccccc1C(N)=O	ZINC000020468799	523444970	/nfs/dbraw/zinc/44/49/70/523444970.db2.gz	GTCWXPCWEACCDR-LQKURTRISA-N	0	0	495.601	3.884	50	30		JHEARN
COc1ccc(/C=N/n2c(N)c(C(=O)NCCC(C)C)c3nc4ccccc4nc32)cc1OC	ZINC000002195327	523456658	/nfs/dbraw/zinc/45/66/58/523456658.db2.gz	PHYXAOZWYYLGRA-CCVNUDIWSA-N	0	0	460.538	3.842	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1C	ZINC000009186789	523553026	/nfs/dbraw/zinc/55/30/26/523553026.db2.gz	CXQHETMMCSKJMF-QHCPKHFHSA-N	0	0	484.980	3.958	50	30		JHEARN
COc1ccc(C(=O)C2=C3SC=C(c4ccc(C)cc4)N3CC2)cc1S(=O)(=O)N1CCOCC1	ZINC000009283042	523572219	/nfs/dbraw/zinc/57/22/19/523572219.db2.gz	UJTHCLZMHLPRQV-UHFFFAOYSA-N	0	0	498.626	3.870	50	30		JHEARN
CN(C(=O)c1ccccn1)[C@@H](Cc1ccccc1)C1CCN(C(=O)C2=CC(=O)CC(C)(C)O2)CC1	ZINC000012332687	523949033	/nfs/dbraw/zinc/94/90/33/523949033.db2.gz	MKPTVKYVNYPKAZ-DEOSSOPVSA-N	0	0	475.589	3.655	50	30		JHEARN
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc2c(c1)OCO2	ZINC000002923302	523968359	/nfs/dbraw/zinc/96/83/59/523968359.db2.gz	YGKLFQGNMZGNPV-AFMDSPMNSA-N	0	0	491.540	3.975	50	30		JHEARN
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(Cl)c(Cl)c1	ZINC000004787273	523970579	/nfs/dbraw/zinc/97/05/79/523970579.db2.gz	KPMXDTCQYACVMD-JVMOKEISSA-N	0	0	482.360	3.796	50	30		JHEARN
CCc1ccc(OCC(=O)N2CCN(CC(=O)Nc3nnc(-c4cccc(C)c4)s3)CC2)cc1	ZINC000021704683	524001730	/nfs/dbraw/zinc/00/17/30/524001730.db2.gz	YRLJERQDNVEUBL-UHFFFAOYSA-N	0	0	479.606	3.887	50	30		JHEARN
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(N(C)C)cc1	ZINC000035898284	524008086	/nfs/dbraw/zinc/00/80/86/524008086.db2.gz	BCZVEWBCIIAWSG-ZUVUYASXSA-N	0	0	454.567	3.707	50	30		JHEARN
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(Cl)cc2)c1C	ZINC000009065090	524021297	/nfs/dbraw/zinc/02/12/97/524021297.db2.gz	UIFGZQYAOYZPTE-OAQYLSRUSA-N	0	0	496.951	3.937	50	30		JHEARN
CN1c2ccc(Br)cc2C(=NNc2nc3ccccc3c(=O)n2-c2ccccc2)C1=O	ZINC000015776861	524031562	/nfs/dbraw/zinc/03/15/62/524031562.db2.gz	GLEWWMWWIPJKCE-LHLOQNFPSA-N	0	0	474.318	3.941	50	30		JHEARN
CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc1	ZINC000009459612	524034133	/nfs/dbraw/zinc/03/41/33/524034133.db2.gz	IICPMEWJQNRDTD-XMMPIXPASA-N	0	0	473.529	3.885	50	30		JHEARN
COc1ccc(CNC(=O)C2CCN(c3c(C#N)cnc4cc(OC)c(OC)cc43)CC2)cc1OC	ZINC000044167490	524046414	/nfs/dbraw/zinc/04/64/14/524046414.db2.gz	LSCICWHHVQHCBW-UHFFFAOYSA-N	0	0	490.560	3.674	50	30		JHEARN
COc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2c2cc(C)on2)c1	ZINC000004325982	524111088	/nfs/dbraw/zinc/11/10/88/524111088.db2.gz	JYIWNDMUBCCHHD-OAQYLSRUSA-N	0	0	450.447	3.792	50	30		JHEARN
Cc1ccc(C)c(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)O[C@@H](C)C2)c1	ZINC000018066858	524197404	/nfs/dbraw/zinc/19/74/04/524197404.db2.gz	VFZBSUCPYPGXMJ-KGVIQGDOSA-N	0	0	450.564	3.899	50	30		JHEARN
COc1ccccc1/C=c1/s/c(=C(/C#N)C(=O)Nc2ccc(C)c(C)c2)n(-c2ccccc2)c1=O	ZINC000012273847	524327246	/nfs/dbraw/zinc/32/72/46/524327246.db2.gz	OHMVEYSTHNSYQZ-VVZDOHCZSA-N	0	0	481.577	3.666	50	30		JHEARN
COc1ccc(NC(=O)C2CCN(c3c(C#N)cnc4cc(OC)c(OC)cc43)CC2)cc1OC	ZINC000044167525	524472894	/nfs/dbraw/zinc/47/28/94/524472894.db2.gz	FEGXRXZBXJBPAN-UHFFFAOYSA-N	0	0	476.533	3.996	50	30		JHEARN
COc1ccccc1NC(=O)/C(C#N)=c1\s/c(=C/c2ccccc2Cl)c(=O)n1-c1ccccc1	ZINC000012273794	524580824	/nfs/dbraw/zinc/58/08/24/524580824.db2.gz	SMBRCAHQDKBEFR-DDFINKLASA-N	0	0	487.968	3.703	50	30		JHEARN
COc1ccccc1NC(=S)N/N=C\c1c[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc12	ZINC000020725354	524633152	/nfs/dbraw/zinc/63/31/52/524633152.db2.gz	VWSDHWLEPIAZBT-IWIPYMOSSA-N	0	0	471.608	3.672	50	30		JHEARN
COc1ccc(NC(=S)N/N=C2\CC3(CCN(C(C)=O)CC3)Oc3ccc(O)cc32)cc1Cl	ZINC000020682644	524665086	/nfs/dbraw/zinc/66/50/86/524665086.db2.gz	HPCPXIHLWMKNFS-LGUFXXKBSA-N	0	0	488.997	3.909	50	30		JHEARN
COc1ccc(NCc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2C)cc1	ZINC000002074351	524681111	/nfs/dbraw/zinc/68/11/11/524681111.db2.gz	JAPGEMDKIZCDDM-UHFFFAOYSA-N	0	0	468.608	3.979	50	30		JHEARN
Cc1ccc(N(CCC#N)C(=O)CSc2nnc(N3CCOCC3)n2-c2ccccc2)cc1C	ZINC000010679356	524898390	/nfs/dbraw/zinc/89/83/90/524898390.db2.gz	YUPAKHYYAFUUIU-UHFFFAOYSA-N	0	0	476.606	3.760	50	30		JHEARN
COc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCN(C(=O)c5ccco5)CC4)o3)o2)cc1	ZINC000033011674	524975765	/nfs/dbraw/zinc/97/57/65/524975765.db2.gz	WOKBLPRHELOZTO-UHFFFAOYSA-N	0	0	474.473	3.949	50	30		JHEARN
C[C@@H]1CN(c2nc(N)c3c(N)nc4c(c3c2C#N)CC(=O)N4c2ccc(C(C)(C)C)cc2)C[C@H](C)O1	ZINC000012531137	525074020	/nfs/dbraw/zinc/07/40/20/525074020.db2.gz	SMNQUPXWOIPXNL-GASCZTMLSA-N	0	0	485.592	3.798	50	30		JHEARN
Cc1cc(NC(=O)COC(=O)C2CCN(/C=C/C(=O)C(F)(F)F)CC2)ccc1Br	ZINC000011346167	525150361	/nfs/dbraw/zinc/15/03/61/525150361.db2.gz	AUWWGBICACTYCB-RMKNXTFCSA-N	0	0	477.277	3.596	50	30		JHEARN
Cc1cc(NC(=O)CONC(N)=CC(=O)Nc2ccccc2Cl)ccc1Br	ZINC000009506953	525151021	/nfs/dbraw/zinc/15/10/21/525151021.db2.gz	DJECCWAQPDDCGC-UHFFFAOYSA-N	0	0	453.724	3.667	50	30		JHEARN
COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2Cc2cccnc2)cc1	ZINC000009008984	525221631	/nfs/dbraw/zinc/22/16/31/525221631.db2.gz	JWQXLCHNROTGTD-HSZRJFAPSA-N	0	0	460.486	3.886	50	30		JHEARN
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)c1ccccc1	ZINC000008789242	525342558	/nfs/dbraw/zinc/34/25/58/525342558.db2.gz	SBLYDHXRTOIXOD-FEHSMJKKSA-N	0	0	464.558	3.855	50	30	biogenic	JHEARN
COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)cc1OC	ZINC000009313376	525390090	/nfs/dbraw/zinc/39/00/90/525390090.db2.gz	URGMTHSYOSROSZ-DEOSSOPVSA-N	0	0	488.496	3.649	50	30		JHEARN
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3cccc(Cl)c3)ccc2O1	ZINC000009312806	525515331	/nfs/dbraw/zinc/51/53/31/525515331.db2.gz	XSWPUZUWJGLBDO-MZNJEOGPSA-N	0	0	496.991	3.964	50	30		JHEARN
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COc1ccc(-c2ccc(C#N)cc2)cc1	ZINC000008860901	525547541	/nfs/dbraw/zinc/54/75/41/525547541.db2.gz	FQHWJEGEDSMBDF-UHFFFAOYSA-N	0	0	491.569	3.572	50	30		JHEARN
COc1cccc(/C=c2/s/c(=C(/C#N)C(=O)Nc3ccc(C)c(C)c3)n(-c3ccccc3)c2=O)c1	ZINC000012273848	525776775	/nfs/dbraw/zinc/77/67/75/525776775.db2.gz	YOVBKLUIZCQNKL-LPJLMIKISA-N	0	0	481.577	3.666	50	30		JHEARN
COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)c(OC)c2)c1	ZINC000008838236	525782974	/nfs/dbraw/zinc/78/29/74/525782974.db2.gz	BMNOJRKOADTAEQ-QHCPKHFHSA-N	0	0	460.486	3.886	50	30		JHEARN
C[C@H](OC(=O)C1(CC(=O)N2CCOCC2)CCCC1)C(=O)Nc1sc2c(c1C#N)CCCCC2	ZINC000014244943	525877664	/nfs/dbraw/zinc/87/76/64/525877664.db2.gz	XLTCYXVZIXKRTK-KRWDZBQOSA-N	0	0	487.622	3.568	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccncc1)c1ccc(OCc2ccccc2)cc1	ZINC000009160038	526267619	/nfs/dbraw/zinc/26/76/19/526267619.db2.gz	LLFAVFDZIYPLAH-AREMUKBSSA-N	0	0	499.567	3.571	50	30		JHEARN
N#CC(=NNc1ccc(S(N)(=O)=O)cc1)c1nc(-c2ccc(Br)cc2)cs1	ZINC000009404401	526428509	/nfs/dbraw/zinc/42/85/09/526428509.db2.gz	KKVJEJICFVOEDZ-HAHDFKILSA-N	0	0	462.354	3.560	50	30		JHEARN
N#CCn1c(CN2CCN(Cc3ccc4c(c3)CCO4)CC2)nc2scc(-c3ccccc3)c2c1=O	ZINC000022789526	526487694	/nfs/dbraw/zinc/48/76/94/526487694.db2.gz	WPWACNDYYLGJLD-UHFFFAOYSA-N	0	0	497.624	3.901	50	30		JHEARN
N#Cc1ccc(C(=O)N(CCN2CCOCC2)c2nc3ccc(Br)cc3s2)cc1	ZINC000022998563	526589400	/nfs/dbraw/zinc/58/94/00/526589400.db2.gz	HEXOBRPNGNTCMM-UHFFFAOYSA-N	0	0	471.380	3.909	50	30		JHEARN
N#Cc1ccccc1CSCCNC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1	ZINC000014199880	526738149	/nfs/dbraw/zinc/73/81/49/526738149.db2.gz	RPOIBKJLIBTLIE-UHFFFAOYSA-N	0	0	496.029	3.801	50	30		JHEARN
O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)Nc1nnc(-c2ccccc2)s1	ZINC000013347297	527273244	/nfs/dbraw/zinc/27/32/44/527273244.db2.gz	PUMIYOUSCFAAGY-UHFFFAOYSA-N	0	0	484.028	3.515	50	30		JHEARN
Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OCC(=O)N(CCC#N)c1ccc2c(c1)OCCO2	ZINC000009666568	527536728	/nfs/dbraw/zinc/53/67/28/527536728.db2.gz	GGXJYZCGASHRNV-ZRDIBKRKSA-N	0	0	486.528	3.764	50	30		JHEARN
O=C(NC=NOCc1ccccc1)C1=NO[C@H](CNc2ncc(C(F)(F)F)cc2Cl)C1	ZINC000020365853	527661384	/nfs/dbraw/zinc/66/13/84/527661384.db2.gz	QTZQJXFFINFZJK-AWEZNQCLSA-N	0	0	455.824	3.587	50	30		JHEARN
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Cl)c2)cc1	ZINC000102710856	534968375	/nfs/dbraw/zinc/96/83/75/534968375.db2.gz	SNQDLRBGIVNGSW-AYWGPLOBSA-N	0	0	484.980	3.881	50	30		JHEARN
CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000102651036	535373688	/nfs/dbraw/zinc/37/36/88/535373688.db2.gz	APEPSRWPZAOMQH-HUPAGYGUSA-N	0	0	490.600	3.887	50	30		JHEARN
CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCOC)ccc1O	ZINC000102432284	535687741	/nfs/dbraw/zinc/68/77/41/535687741.db2.gz	YAVLBSIWGCXNDH-HOGKFDNTSA-N	0	0	455.507	3.566	50	30		JHEARN
CCOc1cc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCOC)ccc1O	ZINC000102897550	535688687	/nfs/dbraw/zinc/68/86/87/535688687.db2.gz	PSAHYWJCNINIOY-ZHHPLPSFSA-N	0	0	469.534	3.894	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1Cl	ZINC000102534743	536565665	/nfs/dbraw/zinc/56/56/65/536565665.db2.gz	LWSOUWCGHVSCLC-JBCNATCCSA-N	0	0	491.371	3.756	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1Cl	ZINC000102925917	536566168	/nfs/dbraw/zinc/56/61/68/536566168.db2.gz	MHGNMPUQYNDFGK-MRJHHRETSA-N	0	0	496.907	3.965	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)cc1OC	ZINC000102516243	536567523	/nfs/dbraw/zinc/56/75/23/536567523.db2.gz	ACEGQXNHYKZKPU-IUKMQXEJSA-N	0	0	494.588	3.581	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccc(OC)cc1OC	ZINC000102550425	536855270	/nfs/dbraw/zinc/85/52/70/536855270.db2.gz	DJNIMWGVWVRTNA-ZHHPLPSFSA-N	0	0	469.534	3.807	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(OC)c(OC)c3)[C@H]2c2cccnc2)cc1	ZINC000000626691	553714743	/nfs/dbraw/zinc/71/47/43/553714743.db2.gz	JWLVXPVGJOIITF-DEOSSOPVSA-N	0	0	474.513	3.928	50	30		JHEARN
COc1ccc(C(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccc(C)cc3)cc2OC)cc1	ZINC000000657759	553737173	/nfs/dbraw/zinc/73/71/73/553737173.db2.gz	OTKCFNKIOUAJFH-BUVRLJJBSA-N	0	0	454.504	3.544	50	30		JHEARN
COC(=O)c1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1	ZINC000000707986	553764628	/nfs/dbraw/zinc/76/46/28/553764628.db2.gz	PDLBCUJMFNJLLE-AVRDEDQJSA-N	0	0	453.535	3.799	50	30		JHEARN
COc1ccc2ccccc2c1[C@H]1C(C(C)=O)=C(C)N=c2sc(=Cc3ccc(O)cc3)c(=O)n21	ZINC000000708489	553765108	/nfs/dbraw/zinc/76/51/08/553765108.db2.gz	YHAWWZKDDVHZQS-WDONWYDGSA-N	0	0	470.550	3.692	50	30		JHEARN
CCOC(=O)C1=C(N)N(c2ccc(OC)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000000714660	553768103	/nfs/dbraw/zinc/76/81/03/553768103.db2.gz	NEZHPNOAUMOHGD-OAQYLSRUSA-N	0	0	463.490	3.948	50	30		JHEARN
O=C(c1ccc(Br)cc1)C1C(=O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1cccc(O)c1	ZINC000001118157	553910926	/nfs/dbraw/zinc/91/09/26/553910926.db2.gz	PFFMUFWRBFUBIU-MJGOQNOKSA-N	0	0	458.308	3.912	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@@H]1c1ccccc1C	ZINC000001423008	553969353	/nfs/dbraw/zinc/96/93/53/553969353.db2.gz	HMGCNXMRZAIPFU-MAODMQOUSA-N	0	0	451.544	3.990	50	30		JHEARN
COC(=O)C1=C(N)n2c(=O)/c(=C\c3ccc(C(C)C)cc3)sc2=C(C#N)[C@@H]1c1ccc(C(C)C)cc1	ZINC000002051431	554011408	/nfs/dbraw/zinc/01/14/08/554011408.db2.gz	VKZJERGLTYMWTL-PQBKBUHISA-N	0	0	499.636	3.757	50	30		JHEARN
COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1	ZINC000002055418	554013575	/nfs/dbraw/zinc/01/35/75/554013575.db2.gz	KIVAHOZXYXRDFW-NRFANRHFSA-N	0	0	459.539	3.506	50	30		JHEARN
Nc1c(C(=O)NCCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1cccc([N+](=O)[O-])c1	ZINC000002251734	554115733	/nfs/dbraw/zinc/11/57/33/554115733.db2.gz	BVZDTJNOBOANGM-MUFRIFMGSA-N	0	0	479.500	3.930	50	30		JHEARN
COC(=O)c1ccc(/C=N/n2c(N)c(C(=O)NCCc3ccccc3)c3nc4ccccc4nc32)cc1	ZINC000002253160	554116640	/nfs/dbraw/zinc/11/66/40/554116640.db2.gz	LVBLZPPKEXLAAU-KBVAKVRCSA-N	0	0	492.539	3.808	50	30		JHEARN
CC[C@H](C)NC(=O)c1c(N)n(/N=C/c2cc(OC)c(OC)c(OC)c2)c2nc3ccccc3nc21	ZINC000002265067	554124642	/nfs/dbraw/zinc/12/46/42/554124642.db2.gz	FJZXETOKIDFGFI-ZKJHFGPLSA-N	0	0	476.537	3.603	50	30		JHEARN
CC[C@@H](C(=O)Oc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1)N1C(=O)C2=CC=CC[C@H]2C1=O	ZINC000002297015	554138113	/nfs/dbraw/zinc/13/81/13/554138113.db2.gz	OEFRLQLJAMIXFP-GGAORHGYSA-N	0	0	467.477	3.705	50	30		JHEARN
C=CCOc1ccc(/C=c2\sc3nc(-c4ccccc4Br)nn3c2=O)cc1OC	ZINC000002385554	554177535	/nfs/dbraw/zinc/17/75/35/554177535.db2.gz	USIWZOIBJOSDQV-PDGQHHTCSA-N	0	0	470.348	3.702	50	30		JHEARN
Cc1ccc(C)c(S(=O)(=O)c2c(N)n(/N=C/c3cccnc3)c3nc4ccccc4nc32)c1	ZINC000002413547	554193616	/nfs/dbraw/zinc/19/36/16/554193616.db2.gz	PQOFNJJQIVJILO-MZJWZYIUSA-N	0	0	456.531	3.894	50	30		JHEARN
Nc1c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc2n1/N=C/c1ccccn1	ZINC000002432989	554205868	/nfs/dbraw/zinc/20/58/68/554205868.db2.gz	WJKGORCRWRQWSD-LGJNPRDNSA-N	0	0	462.922	3.930	50	30		JHEARN
COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/[C@@H]2CCS(=O)(=O)C2)cc1Br	ZINC000002480636	554225775	/nfs/dbraw/zinc/22/57/75/554225775.db2.gz	PBGUOGPNEYBMAX-UXHMZNKVSA-N	0	0	474.380	3.916	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1ccc(I)cc1	ZINC000002508878	554231465	/nfs/dbraw/zinc/23/14/65/554231465.db2.gz	XJVSSAJLTIHQFZ-INIZCTEOSA-N	0	0	468.316	3.671	50	30		JHEARN
COC(=O)c1ccc(NC(=S)N/C(=N/CS(=O)(=O)c2ccccc2)c2ccccc2)cc1	ZINC000002686534	554283158	/nfs/dbraw/zinc/28/31/58/554283158.db2.gz	FDPSCYJLELYCQC-UHFFFAOYSA-N	0	0	467.572	3.638	50	30		JHEARN
COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)cc1OC	ZINC000002776564	554339805	/nfs/dbraw/zinc/33/98/05/554339805.db2.gz	SGJUVMAQSKDRFV-QFIPXVFZSA-N	0	0	459.539	3.506	50	30		JHEARN
C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC=C)C2=O)cc1OC	ZINC000002827690	554367082	/nfs/dbraw/zinc/36/70/82/554367082.db2.gz	DVVSPBWUINYVOR-GXDHUFHOSA-N	0	0	455.273	3.534	50	30		JHEARN
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(CN(c2ccccc2)S(C)(=O)=O)cc1	ZINC000002838678	554371589	/nfs/dbraw/zinc/37/15/89/554371589.db2.gz	DZFFFLLNWRFZJX-UHFFFAOYSA-N	0	0	463.559	3.821	50	30		JHEARN
CC1(C)CC2=C(C(=O)C1)[C@@](NC(=O)C1CCCCC1)(C(F)(F)F)C(=O)N2C[C@@H]1CCCO1	ZINC000002869299	554394764	/nfs/dbraw/zinc/39/47/64/554394764.db2.gz	ZJKPUXAWBHIFRL-NYHFZMIOSA-N	0	0	456.505	3.648	50	30		JHEARN
CCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccc(CC)cc1	ZINC000008397443	554572426	/nfs/dbraw/zinc/57/24/26/554572426.db2.gz	WOFDJISITBUDTJ-IBGZPJMESA-N	0	0	488.654	3.878	50	30		JHEARN
CCOC(=O)COc1ccc(/C=C2\S/C(=N\c3ccccc3)N(CCOC)C2=O)cc1OC	ZINC000008400606	554575699	/nfs/dbraw/zinc/57/56/99/554575699.db2.gz	WGAYQSGEFRVJBD-PSYZWBJOSA-N	0	0	470.547	3.888	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccnc1	ZINC000008415674	554578806	/nfs/dbraw/zinc/57/88/06/554578806.db2.gz	XQOAPPQSJLUJBM-HUVFLSCGSA-N	0	0	490.556	3.804	50	30		JHEARN
COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC	ZINC000008744117	554647192	/nfs/dbraw/zinc/64/71/92/554647192.db2.gz	OOWKMOOZJSLUKT-JOCHJYFZSA-N	0	0	495.507	3.717	50	30		JHEARN
O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(F)cc1	ZINC000008771925	554671810	/nfs/dbraw/zinc/67/18/10/554671810.db2.gz	MMXVTBAFTOHQJW-SZIFGRNDSA-N	0	0	450.510	3.526	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000008779524	554676766	/nfs/dbraw/zinc/67/67/66/554676766.db2.gz	WGUWFTXLBJXAPB-XMMPIXPASA-N	0	0	464.562	3.694	50	30		JHEARN
CCOC(=O)C1=C(N)N(c2ccc([N+](=O)[O-])cc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(O)c1	ZINC000008809753	554688866	/nfs/dbraw/zinc/68/88/66/554688866.db2.gz	DEVGEVUIZVZIPF-NRFANRHFSA-N	0	0	479.489	3.653	50	30		JHEARN
COc1cccc(/C=N/n2c(N)c(S(=O)(=O)c3ccccc3)c3nc4ccccc4nc32)c1OC	ZINC000008818485	554702618	/nfs/dbraw/zinc/70/26/18/554702618.db2.gz	UGWWPKIBOIYZBS-JFLMPSFJSA-N	0	0	487.541	3.899	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2F)cc1Cl	ZINC000008827177	554717071	/nfs/dbraw/zinc/71/70/71/554717071.db2.gz	VUFLRTROBJCKJK-QFIPXVFZSA-N	0	0	488.943	3.788	50	30		JHEARN
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)c(C)c1	ZINC000008836296	554736119	/nfs/dbraw/zinc/73/61/19/554736119.db2.gz	KYBSKEXHVLGIRL-VWLOTQADSA-N	0	0	493.604	3.870	50	30		JHEARN
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OCC)cc2)cc1	ZINC000008837574	554738608	/nfs/dbraw/zinc/73/86/08/554738608.db2.gz	FISKIPBXTXXFER-VWLOTQADSA-N	0	0	494.588	3.785	50	30		JHEARN
FC(F)(F)COc1nc(N=NCc2cccnc2)nc(N2CCCC[C@@H]2c2ccccn2)n1	ZINC000008846703	554745565	/nfs/dbraw/zinc/74/55/65/554745565.db2.gz	GGQLMDHQIAWYSG-JAGRMCENSA-N	0	0	458.448	3.780	50	30		JHEARN
C=CCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	ZINC000008857695	554754327	/nfs/dbraw/zinc/75/43/27/554754327.db2.gz	MXXZQJDCHKWAJQ-VWLOTQADSA-N	0	0	476.573	3.860	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)cc1OC	ZINC000008858460	554755605	/nfs/dbraw/zinc/75/56/05/554755605.db2.gz	ZKARRNKCULNVAK-RUZDIDTESA-N	0	0	494.588	3.738	50	30		JHEARN
CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)Nc1sc2c(c1C#N)CCC2	ZINC000008882810	554777577	/nfs/dbraw/zinc/77/75/77/554777577.db2.gz	SRFOCEJVXTXVPH-IBGZPJMESA-N	0	0	459.955	3.698	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2F)c(C)c1	ZINC000008926675	554823673	/nfs/dbraw/zinc/82/36/73/554823673.db2.gz	AMPGXGWFTZPXAA-DEOSSOPVSA-N	0	0	480.536	3.609	50	30		JHEARN
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000008934675	554829347	/nfs/dbraw/zinc/82/93/47/554829347.db2.gz	DTAMGGCQADFAQV-HSZRJFAPSA-N	0	0	482.964	3.815	50	30		JHEARN
C[C@@H](NC(=O)/C(C#N)=c1\s/c(=C/c2ccccc2Cl)c(=O)n1-c1ccccc1)c1ccccc1	ZINC000008951710	554834896	/nfs/dbraw/zinc/83/48/96/554834896.db2.gz	RNFXAPOQRJSASY-OEWTTZRWSA-N	0	0	485.996	3.933	50	30		JHEARN
Cc1cccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(Br)c2)c1	ZINC000008954941	554836844	/nfs/dbraw/zinc/83/68/44/554836844.db2.gz	JTXKHDHVKXZCIO-NMQZXRHPSA-N	0	0	465.394	3.673	50	30		JHEARN
COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(OC)c2OC)c1	ZINC000008996198	554856600	/nfs/dbraw/zinc/85/66/00/554856600.db2.gz	NXTWBDCTTHVPFH-HXUWFJFHSA-N	0	0	450.447	3.792	50	30		JHEARN
CCCCCn1c2nc3ccccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1cccc([N+](=O)[O-])c1C	ZINC000009158966	554948578	/nfs/dbraw/zinc/94/85/78/554948578.db2.gz	DBEDLTSPGSOGAU-XAYXJRQQSA-N	0	0	470.489	3.669	50	30		JHEARN
CCOCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1cccc(Cl)c1	ZINC000009222289	554991117	/nfs/dbraw/zinc/99/11/17/554991117.db2.gz	DJFXJYNBZIDLHZ-QUPMIFSKSA-N	0	0	475.936	3.650	50	30		JHEARN
N#Cc1ccccc1OCC(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1	ZINC000009467994	555246464	/nfs/dbraw/zinc/24/64/64/555246464.db2.gz	NFGRMDTZGQAZTK-UHFFFAOYSA-N	0	0	479.514	3.538	50	30		JHEARN
C[C@@H]1CCc2c(C#N)c(NC(=O)CN3C(=O)N[C@](C)(CCc4ccccc4)C3=O)sc2C1	ZINC000013141446	555338805	/nfs/dbraw/zinc/33/88/05/555338805.db2.gz	OUQIMXFJXUINCO-OYLFLEFRSA-N	0	0	450.564	3.626	50	30		JHEARN
CCCCn1c2ccc(S(N)(=O)=O)cc2nc1SCC(=O)Nc1cc(Cl)ccc1C#N	ZINC000009545854	555339138	/nfs/dbraw/zinc/33/91/38/555339138.db2.gz	MLMVNPMTVWCSOB-UHFFFAOYSA-N	0	0	477.999	3.740	50	30		JHEARN
N#CCCN(C(=O)CSc1nc(-c2cccc(Cl)c2)nc2cc(=O)[nH]n21)c1ccccc1	ZINC000009641452	555352153	/nfs/dbraw/zinc/35/21/53/555352153.db2.gz	KQIACDFIBHRWJW-UHFFFAOYSA-N	0	0	464.938	3.777	50	30		JHEARN
CCCCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000013153578	555359678	/nfs/dbraw/zinc/35/96/78/555359678.db2.gz	CYVBSXPXQYJBIN-JOCHJYFZSA-N	0	0	470.591	3.838	50	30		JHEARN
CCN1C(=O)[C@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S/C1=N\c1ccc(OC)cc1OC	ZINC000013388862	555394385	/nfs/dbraw/zinc/39/43/85/555394385.db2.gz	JLIKGTJFKCARQN-NKWDDMGQSA-N	0	0	458.496	3.592	50	30		JHEARN
COc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(I)cc3)CC(=O)N2C)cc1	ZINC000013423914	555397490	/nfs/dbraw/zinc/39/74/90/555397490.db2.gz	FNLHNCNOAIVNTF-BWORXHKJSA-N	0	0	495.342	3.890	50	30		JHEARN
CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NCC(=O)Nc2cccc(C#N)c2)c1	ZINC000009630461	555458231	/nfs/dbraw/zinc/45/82/31/555458231.db2.gz	BRJDAHNYMSRDAQ-UHFFFAOYSA-N	0	0	464.547	3.833	50	30		JHEARN
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(N4CCCCCC4)cc3)CC2)cc1	ZINC000009752375	555483463	/nfs/dbraw/zinc/48/34/63/555483463.db2.gz	ZXROJKKCKSRMCY-UHFFFAOYSA-N	0	0	466.607	3.978	50	30		JHEARN
O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Cl)cc1	ZINC000019884144	555528056	/nfs/dbraw/zinc/52/80/56/555528056.db2.gz	PBIAUVTWXMOSJI-FQEVSTJZSA-N	0	0	461.345	3.904	50	30		JHEARN
CC(=O)c1ccc(NC(=O)CN2CCN(c3nc(-c4ccco4)c4c(c3C#N)CCC4)CC2)cc1	ZINC000013609709	555533203	/nfs/dbraw/zinc/53/32/03/555533203.db2.gz	PNWHGMMNXKXBIQ-UHFFFAOYSA-N	0	0	469.545	3.665	50	30		JHEARN
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(N3CCCCCC3)cc2)CC1	ZINC000009847173	555547697	/nfs/dbraw/zinc/54/76/97/555547697.db2.gz	CHXAIZHWIYGJOX-UHFFFAOYSA-N	0	0	466.607	3.978	50	30		JHEARN
CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(C(=O)OCC)cc3)CC(=O)N2C)cc1	ZINC000013661329	555556551	/nfs/dbraw/zinc/55/65/51/555556551.db2.gz	QKZAEYUDNYPISY-WJHCFOETSA-N	0	0	483.546	3.630	50	30		JHEARN
C[C@@H]1CN(c2oc(/C=C3/SC(=S)N(Cc4ccc(F)cc4)C3=O)nc2C#N)C[C@@H](C)O1	ZINC000013769013	555613694	/nfs/dbraw/zinc/61/36/94/555613694.db2.gz	GHQKOPJQEGSZAA-ZHBLNATMSA-N	0	0	458.540	3.700	50	30		JHEARN
CN(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000020065115	555624919	/nfs/dbraw/zinc/62/49/19/555624919.db2.gz	SSCWNAOMLCYVDJ-HSZRJFAPSA-N	0	0	483.996	3.707	50	30		JHEARN
CCc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000020081616	555630503	/nfs/dbraw/zinc/63/05/03/555630503.db2.gz	QAWCXHWATWHUIG-DEOSSOPVSA-N	0	0	464.562	3.558	50	30		JHEARN
CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000020081620	555630553	/nfs/dbraw/zinc/63/05/53/555630553.db2.gz	QAWCXHWATWHUIG-XMMPIXPASA-N	0	0	464.562	3.558	50	30		JHEARN
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000020166785	555677768	/nfs/dbraw/zinc/67/77/68/555677768.db2.gz	PQYUXGWSXQDFHT-HSZRJFAPSA-N	0	0	468.550	3.677	50	30		JHEARN
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(-c4ccco4)nc4ccccc43)CC2)cc1	ZINC000014114747	555691733	/nfs/dbraw/zinc/69/17/33/555691733.db2.gz	DBUIRWOVOOYSFB-UHFFFAOYSA-N	0	0	472.526	3.513	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC	ZINC000020234081	555725534	/nfs/dbraw/zinc/72/55/34/555725534.db2.gz	FOGTYOLXFVIKRX-RUZDIDTESA-N	0	0	494.588	3.703	50	30		JHEARN
COc1ccc(N(Cc2cccs2)C(=O)CN2C(=O)N[C@@](C)(c3ccc(C#N)cc3)C2=O)cc1	ZINC000014198196	555729826	/nfs/dbraw/zinc/72/98/26/555729826.db2.gz	WJVVJZXGUDHIOD-VWLOTQADSA-N	0	0	474.542	3.629	50	30		JHEARN
CC(C)[C@H](NC(=O)Cc1cccc2ccccc21)C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1	ZINC000014244166	555745889	/nfs/dbraw/zinc/74/58/89/555745889.db2.gz	LXCQUGQXHRNMTI-NDEPHWFRSA-N	0	0	468.601	3.739	50	30		JHEARN
CCCOc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN2CCOCC2)c1	ZINC000020264193	555746445	/nfs/dbraw/zinc/74/64/45/555746445.db2.gz	QUKHCYBAGYXJJY-HSZRJFAPSA-N	0	0	468.550	3.677	50	30		JHEARN
COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)CC2)cc1	ZINC000011131858	555762491	/nfs/dbraw/zinc/76/24/91/555762491.db2.gz	ALYPHLXNMUMAPJ-OAHLLOKOSA-N	0	0	473.620	3.793	50	30		JHEARN
N#Cc1ccc(N2CCC(C(=O)OCc3nc4sc5c(c4c(N)n3)CCCCC5)CC2)nc1	ZINC000022226260	555885870	/nfs/dbraw/zinc/88/58/70/555885870.db2.gz	FAAOFZBWFDMRKO-UHFFFAOYSA-N	0	0	462.579	3.769	50	30		JHEARN
COc1cc(S(=O)(=O)Nc2ccccc2F)cc(C(=O)Nc2ccc(C#N)cc2)c1OC	ZINC000015541969	555914221	/nfs/dbraw/zinc/91/42/21/555914221.db2.gz	UTHQMBGVOJNBFY-UHFFFAOYSA-N	0	0	455.467	3.768	50	30		JHEARN
C=CCO[C@@H](CN1CCN(C(=O)Nc2cc(OC)c(OC)c(OC)c2)CC1)c1cccc(OC)c1	ZINC000022667460	555942214	/nfs/dbraw/zinc/94/22/14/555942214.db2.gz	JTLUGHNWHOEETC-DEOSSOPVSA-N	0	0	485.581	3.814	50	30		JHEARN
N#Cc1ccccc1NC(=O)CN1N=C(c2ccccc2F)c2cc(Cl)ccc2S1(=O)=O	ZINC000015865238	556041386	/nfs/dbraw/zinc/04/13/86/556041386.db2.gz	AFLKXAJUUSOSRQ-UHFFFAOYSA-N	0	0	468.897	3.746	50	30		JHEARN
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(C)c(S(=O)(=O)NC)c2)c1	ZINC000012901138	556125926	/nfs/dbraw/zinc/12/59/26/556125926.db2.gz	PFPXXNINNBZPBZ-UHFFFAOYSA-N	0	0	499.614	3.537	50	30		JHEARN
CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)C1CCN(c2ccc(C#N)cn2)CC1	ZINC000024193330	556126618	/nfs/dbraw/zinc/12/66/18/556126618.db2.gz	MUKPSQJDLKGWPK-UHFFFAOYSA-N	0	0	459.472	3.676	50	30		JHEARN
CC(C)NS(=O)(=O)c1ccc(Cl)c(C(=O)NCCSCc2ccccc2C#N)c1	ZINC000012942110	556155091	/nfs/dbraw/zinc/15/50/91/556155091.db2.gz	JYRCBNCPOSVNHX-UHFFFAOYSA-N	0	0	452.001	3.562	50	30		JHEARN
C[C@@H]1CCc2c(C#N)c(NC(=O)CN3C(=O)N[C@](C)(c4ccc(Cl)cc4)C3=O)sc2C1	ZINC000012973992	556165741	/nfs/dbraw/zinc/16/57/41/556165741.db2.gz	QTSOABFVRBLYAV-VERVWZFWSA-N	0	0	456.955	3.804	50	30		JHEARN
COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)c(OC)c2)c(C)c1	ZINC000017138411	556224422	/nfs/dbraw/zinc/22/44/22/556224422.db2.gz	MFHALLAIWODLRL-HSZRJFAPSA-N	0	0	460.486	3.891	50	30	biogenic	JHEARN
O=C1CCCC2=C1[C@H](c1ccncc1)c1c(=O)[nH]c(SCc3ccc([N+](=O)[O-])cc3)nc1N2	ZINC000017155953	556228597	/nfs/dbraw/zinc/22/85/97/556228597.db2.gz	QLNPSPQCYVHUCS-SFHVURJKSA-N	0	0	461.503	3.930	50	30		JHEARN
CCN(Cc1ccccc1)c1ccc([C@H]2c3c(=O)n(C)c(=O)n(C)c3NC3=C2C(=O)CCC3)cc1	ZINC000017288185	556251305	/nfs/dbraw/zinc/25/13/05/556251305.db2.gz	HSNHINDYBWJNGY-HSZRJFAPSA-N	0	0	470.573	3.675	50	30		JHEARN
C=CCOc1ccc(/C=c2/sc3nc(-c4ccccc4Br)nn3c2=O)cc1OC	ZINC000026533911	556256431	/nfs/dbraw/zinc/25/64/31/556256431.db2.gz	USIWZOIBJOSDQV-LDADJPATSA-N	0	0	470.348	3.702	50	30		JHEARN
O=S(=O)(c1ccc(-c2csc(N=NCc3ccccc3Cl)n2)cc1)N1CCOCC1	ZINC000027017480	556269395	/nfs/dbraw/zinc/26/93/95/556269395.db2.gz	FHXASLXCUZVHNA-LPYMAVHISA-N	0	0	462.984	3.930	50	30		JHEARN
N=C(NN=Cc1ccccc1[N+](=O)[O-])S[C@@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1=O	ZINC000018037132	556278350	/nfs/dbraw/zinc/27/83/50/556278350.db2.gz	ZHHLCPAPEVZMAF-XUMUCCENSA-N	0	0	466.306	3.825	50	30		JHEARN
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2sc3cc(F)ccc3c2Cl)CC1	ZINC000018039085	556278762	/nfs/dbraw/zinc/27/87/62/556278762.db2.gz	GUBSPNRVWKTBMP-UHFFFAOYSA-N	0	0	463.943	3.712	50	30		JHEARN
COC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	ZINC000027533326	556293122	/nfs/dbraw/zinc/29/31/22/556293122.db2.gz	VBBOZJLFAYENPA-VFNWGFHPSA-N	0	0	465.502	3.570	50	30		JHEARN
CCOC(=O)Cc1cc(=O)nc(NC(=NC(=O)c2ccccc2)Nc2ccccc2C(F)(F)F)[nH]1	ZINC000018179543	556298719	/nfs/dbraw/zinc/29/87/19/556298719.db2.gz	IAYXLQBJQZLEDO-UHFFFAOYSA-N	0	0	487.438	3.615	50	30	aggregator	JHEARN
CCOc1ccc(C(=O)Nc2cccc(S(=O)(=O)N=C3CCCCCN3)c2)cc1OCC	ZINC000013099002	556298962	/nfs/dbraw/zinc/29/89/62/556298962.db2.gz	KTDGYFZYYBMDPC-UHFFFAOYSA-N	0	0	459.568	3.987	50	30		JHEARN
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@H]3c2cccc([N+](=O)[O-])c2)cc1OC	ZINC000018196957	556303346	/nfs/dbraw/zinc/30/33/46/556303346.db2.gz	STGUKZHQWMVHLN-XOBRGWDASA-N	0	0	462.462	3.999	50	30		JHEARN
COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3cc(OC)c(OC)cc3OC)C2)cc1OC	ZINC000018198465	556305552	/nfs/dbraw/zinc/30/55/52/556305552.db2.gz	BCTAEWVUZULHHE-MQNRADLISA-N	0	0	492.532	3.737	50	30		JHEARN
O=c1[nH]c(=O)c2c([nH]1)NC1=C(C(=O)C[C@H](c3cccs3)C1)[C@@H]2c1ccc(OC(F)(F)F)cc1	ZINC000018200283	556308018	/nfs/dbraw/zinc/30/80/18/556308018.db2.gz	MKBYGLGQXHYGKT-BZNIZROVSA-N	0	0	475.448	3.982	50	30		JHEARN
COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@H]3c3cccc(Cl)c3)C2)cc1OC	ZINC000018200737	556308674	/nfs/dbraw/zinc/30/86/74/556308674.db2.gz	CUNXEQCZVNHCDL-QKKBWIMNSA-N	0	0	451.914	3.947	50	30		JHEARN
Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)c1C#N	ZINC000013115106	556321651	/nfs/dbraw/zinc/32/16/51/556321651.db2.gz	OCJYVEOENNFZGZ-IFMALSPDSA-N	0	0	464.566	3.702	50	30		JHEARN
CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1ccccc1SCC(=O)N1CCc2ccccc21	ZINC000013115084	556321705	/nfs/dbraw/zinc/32/17/05/556321705.db2.gz	GYSQGAUEWKBMFF-RUZDIDTESA-N	0	0	465.575	3.579	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)cc1)c1ccc(F)cc1	ZINC000013120459	556333288	/nfs/dbraw/zinc/33/32/88/556333288.db2.gz	XRORJBCOFPXTQD-NRFANRHFSA-N	0	0	458.917	3.780	50	30		JHEARN
Cc1ccc(-c2cc(C(=O)N3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)c3ccccc3n2)o1	ZINC000013121117	556335959	/nfs/dbraw/zinc/33/59/59/556335959.db2.gz	UWQGRLIYUIBNBS-UHFFFAOYSA-N	0	0	486.553	3.822	50	30		JHEARN
Cc1ccc([C@@H](NC(=O)CN2C(=O)N[C@](C)(c3ccc(C#N)cc3)C2=O)c2cccs2)cc1	ZINC000019296913	556338659	/nfs/dbraw/zinc/33/86/59/556338659.db2.gz	OWIQHZVWHYECEL-RCZVLFRGSA-N	0	0	458.543	3.601	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(O)c(OC)c2)cc1	ZINC000013127223	556343004	/nfs/dbraw/zinc/34/30/04/556343004.db2.gz	QTMNVQYKENLJFC-JOCHJYFZSA-N	0	0	453.491	3.580	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2cccc(S(=O)(=O)N(CC)CC)c2)nnc1-c1occc1C	ZINC000013129619	556353331	/nfs/dbraw/zinc/35/33/31/556353331.db2.gz	CBGLIDULUHLHGZ-UHFFFAOYSA-N	0	0	489.623	3.794	50	30		JHEARN
C=CCn1c(SCC(=O)N(C)C(c2ccccc2)c2ccccc2)nnc1[C@H]1CCS(=O)(=O)C1	ZINC000029642894	556354731	/nfs/dbraw/zinc/35/47/31/556354731.db2.gz	NCOMDQKUHFVNOC-NRFANRHFSA-N	0	0	496.658	3.706	50	30		JHEARN
N#Cc1cccnc1N1CC[NH+]([C@H](C(=O)[O-])c2c[nH]c3ccc(OCc4ccccc4)cc32)CC1	ZINC000032102839	556417277	/nfs/dbraw/zinc/41/72/77/556417277.db2.gz	NRPDSBDTCYPXMD-VWLOTQADSA-N	0	0	467.529	3.961	50	30		JHEARN
CN(CC(=O)Oc1ccc2ccccc2c1Br)S(=O)(=O)c1ccccc1C#N	ZINC000032753144	556485724	/nfs/dbraw/zinc/48/57/24/556485724.db2.gz	KGGAIQFCCJVTSY-UHFFFAOYSA-N	0	0	459.321	3.700	50	30		JHEARN
Cc1c(C)n(C2CCCC2)c(NC(=O)COC(=O)[C@@H]2CC(c3cccc(F)c3)=NO2)c1C#N	ZINC000032912282	556536823	/nfs/dbraw/zinc/53/68/23/556536823.db2.gz	FZWMDWPGJVOLIX-NRFANRHFSA-N	0	0	452.486	3.906	50	30		JHEARN
N#Cc1cccnc1NCCNc1nc(CN2CCOCC2)nc2scc(-c3ccccc3)c21	ZINC000032932643	556547869	/nfs/dbraw/zinc/54/78/69/556547869.db2.gz	SXTQJXWUBHWYAA-UHFFFAOYSA-N	0	0	471.590	3.981	50	30		JHEARN
CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)/C=C1\N(C)c2ccccc2C1(C)C	ZINC000032956577	556569831	/nfs/dbraw/zinc/56/98/31/556569831.db2.gz	ORLSJCRQFMSGHM-ZXTKPNEHSA-N	0	0	459.546	3.639	50	30		JHEARN
CCCCCCCCn1c(N2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000008687209	562953248	/nfs/dbraw/zinc/95/32/48/562953248.db2.gz	PHNGHKJRSFYHOZ-UHFFFAOYSA-N	0	0	473.021	3.764	50	30		JHEARN
C[C@@H](OC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN21)C(=O)N(CCC#N)c1ccccc1	ZINC000008720357	569597983	/nfs/dbraw/zinc/59/79/83/569597983.db2.gz	JFDIIWBOJMGJMS-GOSISDBHSA-N	0	0	494.573	3.660	50	30		JHEARN
COC(=O)c1cccc(NC(=NC(=O)c2cccc(Cl)c2)NCCc2c(C)nn(C)c2C)c1	ZINC000032973658	569605025	/nfs/dbraw/zinc/60/50/25/569605025.db2.gz	CKMXLJGLUULDSF-UHFFFAOYSA-N	0	0	467.957	3.918	50	30		JHEARN
C=CCn1c2nc(-c3ccc(C)cc3)nn2c(=O)c(CC(=O)Nc2ccc(OCC)cc2)c1C	ZINC000064813783	569632054	/nfs/dbraw/zinc/63/20/54/569632054.db2.gz	FHRGMLGLLJACLG-UHFFFAOYSA-N	0	0	457.534	3.941	50	30		JHEARN
C=CCn1c2nc(-c3ccc(C)cc3)nn2c(=O)c(CC(=O)NCCCc2ccccc2)c1C	ZINC000064813852	569632186	/nfs/dbraw/zinc/63/21/86/569632186.db2.gz	ZRLCGADRVVWJTN-UHFFFAOYSA-N	0	0	455.562	3.652	50	30		JHEARN
C[C@@H](Cc1ccco1)NC(=O)c1cccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)c1	ZINC000064838382	569637073	/nfs/dbraw/zinc/63/70/73/569637073.db2.gz	HVMJBNOKZMCIEY-HNNXBMFYSA-N	0	0	458.543	3.967	50	30		JHEARN
C=CCNC(=O)[C@H](C(C)C)N1CC2=C(C1=O)[C@@H](c1cccc(Oc3ccccc3)c1)NC(=O)N2CC	ZINC000034791174	569660371	/nfs/dbraw/zinc/66/03/71/569660371.db2.gz	VZEAPFBAJXUHPO-RPBOFIJWSA-N	0	0	488.588	3.988	50	30		JHEARN
N#Cc1ccccc1S(=O)(=O)N1CCN([C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)CC1	ZINC000034889493	569669180	/nfs/dbraw/zinc/66/91/80/569669180.db2.gz	ATEILKUAGIBGBG-SANMLTNESA-N	0	0	484.581	3.970	50	30		JHEARN
Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)CN1C(=O)c2ccccc2N2C(=O)CC[C@@]21C	ZINC000071795555	569698477	/nfs/dbraw/zinc/69/84/77/569698477.db2.gz	GVCCTUZNRGYHGM-HHHXNRCGSA-N	0	0	481.512	3.992	50	30		JHEARN
COc1ccccc1NC(=O)[C@@H]1[C@H](c2ccc(Br)cc2)Nc2c(C#N)cnn2[C@@]1(C)O	ZINC000072332750	569703115	/nfs/dbraw/zinc/70/31/15/569703115.db2.gz	OAJRVYIYUNZSAT-IPJJNNNSSA-N	0	0	482.338	3.613	50	30		JHEARN
CCN(CC)C(=O)c1ccc2oc(CN3CCN(C(=O)Nc4cccc(F)c4)CC3)nc2c1	ZINC000082087982	569708062	/nfs/dbraw/zinc/70/80/62/569708062.db2.gz	ODRDTZSBZIPNOE-UHFFFAOYSA-N	0	0	453.518	3.812	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(OC)c2OC)cc1	ZINC000096203292	569737278	/nfs/dbraw/zinc/73/72/78/569737278.db2.gz	UPMPEUVYSWNZJM-HSZRJFAPSA-N	0	0	491.544	3.968	50	30		JHEARN
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cc(OC)ccc2OC)c1	ZINC000096775045	569742838	/nfs/dbraw/zinc/74/28/38/569742838.db2.gz	SSYBLNBYGAMYKE-QHCPKHFHSA-N	0	0	477.517	3.578	50	30		JHEARN
CCOC(=O)N1C/C(=C/c2ccc(C(=O)OC)cc2)C(=O)/C(=C\c2ccc(C(=O)OC)cc2)C1	ZINC000096766685	569742922	/nfs/dbraw/zinc/74/29/22/569742922.db2.gz	OGSYNAYZFCVZNA-JZTLMNBPSA-N	0	0	463.486	3.768	50	30		JHEARN
CNS(=O)(=O)c1ccc(-c2ccc(/C=C\C(=O)c3ccc(N4CCOCC4)cc3)o2)cc1	ZINC000096794913	569743165	/nfs/dbraw/zinc/74/31/65/569743165.db2.gz	JBFQIOIQNJFSKT-WQLSENKSSA-N	0	0	452.532	3.587	50	30		JHEARN
O=C1NC(=O)N(c2ccc(F)cc2)[C@H]2NC(c3ccc(F)cc3)=NC(C(F)(F)F)(C(F)(F)F)[C@H]12	ZINC000098008433	569749485	/nfs/dbraw/zinc/74/94/85/569749485.db2.gz	VGBNZZWYXICGSS-DZGCQCFKSA-N	0	0	492.326	3.877	50	30		JHEARN
O=C1c2ccccc2C(=O)C1C1=C2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]2[C@H](c2ccccn2)N1	ZINC000100393477	569758675	/nfs/dbraw/zinc/75/86/75/569758675.db2.gz	JLNZNZMKGBPMOQ-DYXWJJEUSA-N	0	0	469.884	3.518	50	30		JHEARN
CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2cc(O)c(OC)c(OC)c2)C1=O	ZINC000036257851	569758915	/nfs/dbraw/zinc/75/89/15/569758915.db2.gz	ZCEBWJKOVHCOHC-LDADJPATSA-N	0	0	457.504	3.962	50	30		JHEARN
COC(=O)C1=C(Nc2ccc(OC)c(OC)c2)SC(=Cc2ccc(OC)c(OC)c2OC)C1=O	ZINC000036257585	569758933	/nfs/dbraw/zinc/75/89/33/569758933.db2.gz	GZTVGTSKPOQOAF-WOJGMQOQSA-N	0	0	487.530	3.883	50	30		JHEARN
COc1cccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2c2cc(C)on2)c1	ZINC000100446434	569761297	/nfs/dbraw/zinc/76/12/97/569761297.db2.gz	HVKBSBDOTRTLKJ-MRJHHRETSA-N	0	0	450.447	3.635	50	30		JHEARN
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1	ZINC000100975649	569778516	/nfs/dbraw/zinc/77/85/16/569778516.db2.gz	OOCLIWRJCKTXOK-QAYQYMSWSA-N	0	0	493.994	3.552	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1	ZINC000101287397	569789504	/nfs/dbraw/zinc/78/95/04/569789504.db2.gz	KQXBTHNFEUIENJ-ZHHPLPSFSA-N	0	0	482.964	3.659	50	30		JHEARN
COc1ccc2[nH]cc(CCNC(=O)CCc3c(C)c(C#N)c4[nH]c5ccccc5n4c3=O)c2c1	ZINC000101478157	569799128	/nfs/dbraw/zinc/79/91/28/569799128.db2.gz	OXQJLJKNTKNRIK-UHFFFAOYSA-N	0	0	467.529	3.742	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(Cl)c(O)c(OCC)c1	ZINC000102008973	569808963	/nfs/dbraw/zinc/80/89/63/569808963.db2.gz	RJGYGRAMFSJMLH-BAXPTACRSA-N	0	0	477.941	3.620	50	30		JHEARN
CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCc3c(C#N)c(N)sc3C2)c([N+](=O)[O-])c1	ZINC000040018064	569813925	/nfs/dbraw/zinc/81/39/25/569813925.db2.gz	OPLMYXHEZQEZQM-UHFFFAOYSA-N	0	0	483.575	3.888	50	30		JHEARN
CCCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000102930568	569828050	/nfs/dbraw/zinc/82/80/50/569828050.db2.gz	VDKIPHPWCUWMCR-AYWGPLOBSA-N	0	0	484.980	3.883	50	30		JHEARN
COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cc(OC)ccc2OC)c1	ZINC000102933095	569829057	/nfs/dbraw/zinc/82/90/57/569829057.db2.gz	PZCPVCYXGOYVES-ZHHPLPSFSA-N	0	0	460.486	3.729	50	30		JHEARN
CN1c2ccccc2C(C)(C)/C1=C\C(=O)COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1	ZINC000103102832	569832861	/nfs/dbraw/zinc/83/28/61/569832861.db2.gz	FPPUHZIMHLEJJL-BUVRLJJBSA-N	0	0	494.569	3.796	50	30		JHEARN
COC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)SC(=Cc2ccc(OC)c(OC)c2OC)C1=O	ZINC000103166431	569833610	/nfs/dbraw/zinc/83/36/10/569833610.db2.gz	CJINFZNZZGDNSV-LFIBNONCSA-N	0	0	472.475	3.774	50	30		JHEARN
CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2ccc(OCC(=O)OC)c(OC)c2)C1=O	ZINC000103771406	569838116	/nfs/dbraw/zinc/83/81/16/569838116.db2.gz	ZUAKZIHSRIHSOB-DEDYPNTBSA-N	0	0	499.541	3.799	50	30		JHEARN
CCOc1ccc(NC(=NC(=O)c2ccc(CN3CCOCC3)cc2)NCc2ccncc2)cc1	ZINC000045940116	569840370	/nfs/dbraw/zinc/84/03/70/569840370.db2.gz	RNOVCVKOULFZCF-UHFFFAOYSA-N	0	0	473.577	3.711	50	30		JHEARN
C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1)C[C@H](O)COC(C)C	ZINC000105004171	569849664	/nfs/dbraw/zinc/84/96/64/569849664.db2.gz	XDZXHLSYPYXAME-GBXCKJPGSA-N	0	0	488.650	3.535	50	30		JHEARN
COc1ccccc1NC(=O)[C@@H]1[C@@H](c2ccc(Br)cc2)Nc2c(C#N)cnn2[C@@]1(C)O	ZINC000106937441	569855907	/nfs/dbraw/zinc/85/59/07/569855907.db2.gz	OAJRVYIYUNZSAT-JQVVWYNYSA-N	0	0	482.338	3.613	50	30		JHEARN
CCCCOC(=O)c1ccc(N2C(=O)C[C@H](SC(=NC#N)Nc3ccccc3)C2=O)cc1	ZINC000113480204	569861825	/nfs/dbraw/zinc/86/18/25/569861825.db2.gz	LJCTZFBHBXGTOC-IBGZPJMESA-N	0	0	450.520	3.958	50	30		JHEARN
CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2cn(CC(N)=O)c3ccccc23)C1=O	ZINC000220969587	569883688	/nfs/dbraw/zinc/88/36/88/569883688.db2.gz	VXIPSUIVLCQWPE-NDENLUEZSA-N	0	0	477.542	3.679	50	30		JHEARN
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc(OC)ccc1OC	ZINC000229941171	570042436	/nfs/dbraw/zinc/04/24/36/570042436.db2.gz	RLFAZIBMJGJECW-COYFIRLBSA-N	0	0	471.550	3.659	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000239338974	570050930	/nfs/dbraw/zinc/05/09/30/570050930.db2.gz	LNFJWNBQGAWCKO-XTDINYQCSA-N	0	0	476.913	3.813	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc(O)cc1	ZINC000239433428	570052254	/nfs/dbraw/zinc/05/22/54/570052254.db2.gz	XRQFCXJFNSBLOU-PRPYNDMISA-N	0	0	453.535	3.881	50	30		JHEARN
C#CCOC[C@@H](O)C[N@@H+](CC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1	ZINC000245330423	570066791	/nfs/dbraw/zinc/06/67/91/570066791.db2.gz	YKHPRJGYAYSZLC-WIOPSUGQSA-N	0	0	484.662	3.709	50	30		JHEARN
O=C1c2ccccc2C(=O)C1C1=C2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@@H](c2ccccn2)N1	ZINC000252427896	570080294	/nfs/dbraw/zinc/08/02/94/570080294.db2.gz	JLNZNZMKGBPMOQ-IRFCIJBXSA-N	0	0	469.884	3.518	50	30		JHEARN
CN(C)c1nc(=NN=Cc2ccc(Br)c([N+](=O)[O-])c2)nc(NCc2ccccc2)[nH]1	ZINC000252592431	570084128	/nfs/dbraw/zinc/08/41/28/570084128.db2.gz	BFLOBJOABMNYBZ-UHFFFAOYSA-N	0	0	471.319	3.666	50	30		JHEARN
COc1ccc(C(=O)Oc2ccc(Br)cc2C=NNS(=O)(=O)c2ccccc2)cc1	ZINC000252596989	570084672	/nfs/dbraw/zinc/08/46/72/570084672.db2.gz	CNEDPGNTSFWVQN-UHFFFAOYSA-N	0	0	489.347	3.989	50	30		JHEARN
CCOc1cc(/C=C2\SC(=Nc3ccc(C(=O)OC)cc3)N(C)C2=O)ccc1OCC(=O)OC	ZINC000252607386	570085798	/nfs/dbraw/zinc/08/57/98/570085798.db2.gz	HBZPMFFIDUSIEG-XQVDRLQHSA-N	0	0	484.530	3.658	50	30		JHEARN
Cn1c2nc(N=NC=C(Br)Cc3ccccc3)n(Cc3ccccc3)c2c(=O)[nH]c1=O	ZINC000253531569	570103105	/nfs/dbraw/zinc/10/31/05/570103105.db2.gz	PKZURQVRZPRZKF-OQYBFYLUSA-N	0	0	479.338	3.718	50	30		JHEARN
COc1cc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cccnc2)C4=O)cc2c1OCCO2	ZINC000263585842	570171309	/nfs/dbraw/zinc/17/13/09/570171309.db2.gz	NEBALBXHONNDTO-CNQPKBAFSA-N	0	0	457.438	3.919	50	30	biogenic	JHEARN
Cc1cccc(S(=O)(=O)c2c(N)n(N=Cc3ccccc3O)c3nc4ccccc4nc32)c1	ZINC000334158599	570184265	/nfs/dbraw/zinc/18/42/65/570184265.db2.gz	WYOOXGZKXAXQGR-UHFFFAOYSA-N	0	0	457.515	3.678	50	30		JHEARN
CC(=O)N1CCc2nc3sc(C(=O)Nc4cccc(C#N)c4)c(N)c3c(C(F)(F)F)c2C1	ZINC000000664081	193884117	/nfs/dbraw/zinc/88/41/17/193884117.db2.gz	SLMIJKYCAOAMCY-UHFFFAOYSA-N	0	0	459.453	3.926	50	30		JHEARN
COc1cc2c3c(c1OC)C1(C=CC(=O)C=C1)C[C@@H]3N(S(=O)(=O)c1ccc(C)cc1)CC2	ZINC000001111934	194028102	/nfs/dbraw/zinc/02/81/02/194028102.db2.gz	CVINIVPINGHVBF-FQEVSTJZSA-N	0	0	451.544	3.637	50	30		JHEARN
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CSc1nc(C)cc(C(F)(F)F)c1C#N	ZINC000001125899	194036236	/nfs/dbraw/zinc/03/62/36/194036236.db2.gz	BLUDQMHYKABHBA-UHFFFAOYSA-N	0	0	469.441	3.815	50	30		JHEARN
C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-]	ZINC000003100689	194225684	/nfs/dbraw/zinc/22/56/84/194225684.db2.gz	ZCCFFFDTXQUZQF-OAQYLSRUSA-N	0	0	456.495	3.945	50	30		JHEARN
CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2sccc2C#N)c1	ZINC000003307519	194275332	/nfs/dbraw/zinc/27/53/32/194275332.db2.gz	MBMFRUQAQPSKSF-UHFFFAOYSA-N	0	0	489.962	3.894	50	30		JHEARN
C=CCSc1nnc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccccc2F)s1	ZINC000003347541	194294077	/nfs/dbraw/zinc/29/40/77/194294077.db2.gz	SJIXQVICCUATPC-KRWDZBQOSA-N	0	0	490.607	3.710	50	30		JHEARN
CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1	ZINC000003374731	194306999	/nfs/dbraw/zinc/30/69/99/194306999.db2.gz	CQSGWHSODYUJDG-VWLOTQADSA-N	0	0	492.553	3.905	50	30		JHEARN
C=CCn1c(SCc2nc3cc(OC)c(OC)cc3c(=O)[nH]2)nc2sc(CC)cc2c1=O	ZINC000003446625	194327224	/nfs/dbraw/zinc/32/72/24/194327224.db2.gz	RCJAAUVHNUEICN-UHFFFAOYSA-N	0	0	470.576	3.752	50	30		JHEARN
COCCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nc2ccccc2c1=O	ZINC000009588492	194786321	/nfs/dbraw/zinc/78/63/21/194786321.db2.gz	GTDHPHJHDJKGEB-UHFFFAOYSA-N	0	0	454.577	3.586	50	30		JHEARN
N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O	ZINC000009632806	194832416	/nfs/dbraw/zinc/83/24/16/194832416.db2.gz	DHZLTHYDQVASRR-UHFFFAOYSA-N	0	0	473.872	3.803	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)nc2sc(CC)cc2c1=O	ZINC000009661937	194857044	/nfs/dbraw/zinc/85/70/44/194857044.db2.gz	KFSODIPRFUQGOV-UHFFFAOYSA-N	0	0	474.633	3.586	50	30		JHEARN
N#Cc1ccccc1Cn1c(=O)n(-c2ccccc2)c(=O)c2ccc(C(=O)NCc3ccco3)cc21	ZINC000009692696	194896916	/nfs/dbraw/zinc/89/69/16/194896916.db2.gz	UEHYFHZSBKDKQF-UHFFFAOYSA-N	0	0	476.492	3.595	50	30		JHEARN
CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000012601802	195047143	/nfs/dbraw/zinc/04/71/43/195047143.db2.gz	YAXBRVAPJQULHJ-RUZDIDTESA-N	0	0	478.589	3.867	50	30		JHEARN
CC(C)Cc1ccc([C@H](C)NC(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1	ZINC000012757574	195109049	/nfs/dbraw/zinc/10/90/49/195109049.db2.gz	YJMQZERHVHEVEK-IBGZPJMESA-N	0	0	454.596	3.534	50	30		JHEARN
CC1(C)Cc2c(C#N)c(N3CCN(S(=O)(=O)c4ccccc4)CC3)nc(-c3ccco3)c2CO1	ZINC000020650814	195195938	/nfs/dbraw/zinc/19/59/38/195195938.db2.gz	OMTAHBCLBDDOAX-UHFFFAOYSA-N	0	0	478.574	3.575	50	30		JHEARN
Cc1cc(C)n(CC(=O)Nc2ccc(C(=O)NCc3ccc(Br)cc3)cc2)c(=O)c1C#N	ZINC000021354612	195297214	/nfs/dbraw/zinc/29/72/14/195297214.db2.gz	LHEQHONITFIENF-UHFFFAOYSA-N	0	0	493.361	3.668	50	30		JHEARN
COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C(=O)C(=C(O)C3CC3)[C@@H]2c2cc(C)ccc2C)c1	ZINC000058306452	195376730	/nfs/dbraw/zinc/37/67/30/195376730.db2.gz	HJSRPRSAVMJJJG-NRFANRHFSA-N	0	0	463.486	3.756	50	30		JHEARN
Cc1ccc(Oc2nc3ccccc3n3c2nn(CC(=O)Nc2ccc(C#N)cc2)c3=O)cc1	ZINC000095613685	129916129	/nfs/dbraw/zinc/91/61/29/129916129.db2.gz	WGKZDOJGCHKUSI-UHFFFAOYSA-N	0	0	450.458	3.655	50	30		JHEARN
Cc1cc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2)ccc1OC(C)C	ZINC000102377735	130124785	/nfs/dbraw/zinc/12/47/85/130124785.db2.gz	UWSFBQCLZAJQSP-NXLSWJSLSA-N	0	0	464.562	3.536	50	30		JHEARN
CCOc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000102492254	130146680	/nfs/dbraw/zinc/14/66/80/130146680.db2.gz	DYSVYAXRWPCKOG-NXLSWJSLSA-N	0	0	476.529	3.585	50	30		JHEARN
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2)c1C	ZINC000102497437	130151624	/nfs/dbraw/zinc/15/16/24/130151624.db2.gz	QBZBODGDLXHIST-IAMBOQNYSA-N	0	0	476.533	3.517	50	30		JHEARN
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)s1	ZINC000102645873	130229666	/nfs/dbraw/zinc/22/96/66/130229666.db2.gz	OVHDDALOSZHFOO-WOOAAIBNSA-N	0	0	475.998	3.557	50	30		JHEARN
CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)cc1	ZINC000102729649	130273483	/nfs/dbraw/zinc/27/34/83/130273483.db2.gz	JZBIVTPQHPRHPM-NXLSWJSLSA-N	0	0	472.497	3.873	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2cccc(Br)c2)cc1	ZINC000102798898	130307410	/nfs/dbraw/zinc/30/74/10/130307410.db2.gz	CIMJAHPJDYFBNK-LFVOPCPISA-N	0	0	460.324	3.916	50	30		JHEARN
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(O)c(OC)c2)cc1C	ZINC000102866262	130339671	/nfs/dbraw/zinc/33/96/71/130339671.db2.gz	GVZZRAAUOQHIDW-ZHHPLPSFSA-N	0	0	469.534	3.956	50	30		JHEARN
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@@H]3c3ccc(Cl)cc3)oc21	ZINC000102882662	130361519	/nfs/dbraw/zinc/36/15/19/130361519.db2.gz	SSUHNERLUFIEAK-HOGKFDNTSA-N	0	0	496.947	3.849	50	30		JHEARN
COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c1	ZINC000102883381	130363710	/nfs/dbraw/zinc/36/37/10/130363710.db2.gz	XPNKGINVNPBNGN-CFOFYBNBSA-N	0	0	457.910	3.958	50	30		JHEARN
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(O)cc2)cc1	ZINC000102884814	130366053	/nfs/dbraw/zinc/36/60/53/130366053.db2.gz	OERRWHACAJZMIN-NPJIAGGLSA-N	0	0	494.588	3.715	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1cccc(O)c1)c1ccc2c(c1)OCCO2	ZINC000102889889	130370963	/nfs/dbraw/zinc/37/09/63/130370963.db2.gz	PZSZFMFEQDRZPR-NXLSWJSLSA-N	0	0	457.482	3.828	50	30		JHEARN
CCOc1cc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCOC)ccc1O	ZINC000102892409	130374916	/nfs/dbraw/zinc/37/49/16/130374916.db2.gz	ZFHQZTNZJMQEKR-MOBKVPTQSA-N	0	0	455.507	3.646	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)cc1OCC	ZINC000102927323	130399679	/nfs/dbraw/zinc/39/96/79/130399679.db2.gz	GWLCUECTNXWUAS-HOGKFDNTSA-N	0	0	465.506	3.786	50	30		JHEARN
C#CCOC[C@H](O)CN(CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1	ZINC000036302924	518308178	/nfs/dbraw/zinc/30/81/78/518308178.db2.gz	RTFDPMYVBDTEGD-HSZRJFAPSA-N	0	0	463.578	3.686	50	30		JHEARN
C#CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3cccc(OC)c3)n2)cc1	ZINC000015670502	518329899	/nfs/dbraw/zinc/32/98/99/518329899.db2.gz	IYBULYBZGGZAFH-OAQYLSRUSA-N	0	0	466.501	3.527	50	30		JHEARN
C=C(C)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1Cc1ccccc1	ZINC000008620990	518624735	/nfs/dbraw/zinc/62/47/35/518624735.db2.gz	CDMNMGTXRLUVTB-UHFFFAOYSA-N	0	0	470.620	3.683	50	30		JHEARN
C=CCN(C(=O)CCc1nc2c(c(=O)[nH]c(=O)n2CCC)n1CCCC)c1nc2c(s1)CCCC2	ZINC000009493569	518732566	/nfs/dbraw/zinc/73/25/66/518732566.db2.gz	VQQRJADNSBLJMU-UHFFFAOYSA-N	0	0	498.653	3.584	50	30		JHEARN
C=CCN(CC(=O)N1CCN(c2ccc(-c3ccccc3)nn2)CC1)C(=O)c1ccccc1Cl	ZINC000036062834	518747906	/nfs/dbraw/zinc/74/79/06/518747906.db2.gz	JRNRHMASWLSKDO-UHFFFAOYSA-N	0	0	475.980	3.774	50	30		JHEARN
C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(OC)c1)C[C@H](O)COC(C)C	ZINC000036308954	518751407	/nfs/dbraw/zinc/75/14/07/518751407.db2.gz	XDZXHLSYPYXAME-RDPSFJRHSA-N	0	0	488.650	3.535	50	30		JHEARN
C=CCN(CC=C)C(=O)[C@H]1CCCN(c2cccc3c2C(=O)N(c2ccc(OC)c(OC)c2)C3=O)C1	ZINC000014886197	518766031	/nfs/dbraw/zinc/76/60/31/518766031.db2.gz	BZRCILPXZNOUTF-IBGZPJMESA-N	0	0	489.572	3.921	50	30		JHEARN
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(C)c(C)c3)o2)cc1	ZINC000010220595	518772757	/nfs/dbraw/zinc/77/27/57/518772757.db2.gz	ZYIRYPGKAMCKCA-UHFFFAOYSA-N	0	0	452.536	3.968	50	30		JHEARN
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N(C)CC(=O)Nc2cccc(F)c2)c1	ZINC000009125171	518819354	/nfs/dbraw/zinc/81/93/54/518819354.db2.gz	KJDGGJSWLUOXHU-UHFFFAOYSA-N	0	0	481.549	3.918	50	30		JHEARN
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)N2CCC(C)CC2)c1	ZINC000011421327	518819780	/nfs/dbraw/zinc/81/97/80/518819780.db2.gz	KGIAYIKIPNLCSW-FQEVSTJZSA-N	0	0	470.591	3.872	50	30		JHEARN
C=CCN1C(=O)/C(=C/c2cc(Br)c(OC(C)=O)c(OC(C)=O)c2)SC1=S	ZINC000015016440	518824753	/nfs/dbraw/zinc/82/47/53/518824753.db2.gz	HQFTZYLRSKOCSK-ZSOIEALJSA-N	0	0	456.339	3.687	50	30		JHEARN
C=CCN1C(=O)C(=Cc2cccc(OC)c2OCC(=O)Nc2ccc(C)cc2)C(=O)NC1=S	ZINC000016293051	518828993	/nfs/dbraw/zinc/82/89/93/518828993.db2.gz	SNCKXFZFJUCIEF-QGOAFFKASA-N	0	0	465.531	3.674	50	30		JHEARN
C=CCN1C(=O)N/C(=C\c2cc(Br)c(OCc3ccccc3C#N)c(OC)c2)C1=O	ZINC000033347513	518838752	/nfs/dbraw/zinc/83/87/52/518838752.db2.gz	ADXXOLGNBKBXQC-ZDLGFXPLSA-N	0	0	468.307	3.987	50	30		JHEARN
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N\S(=O)(=O)c1cccs1	ZINC000013843593	518845805	/nfs/dbraw/zinc/84/58/05/518845805.db2.gz	CHUBZJSHZSFBHS-DLFJBECYSA-N	0	0	469.997	3.605	50	30		JHEARN
C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]21C(=O)N[C@H](C)c1ccccc1Br	ZINC000012783344	518852330	/nfs/dbraw/zinc/85/23/30/518852330.db2.gz	LZSQVKIDHSXLEI-CMJOXMDJSA-N	0	0	468.351	3.791	50	30		JHEARN
C=CCN1C(=O)c2ccccc2N[C@H]1c1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1	ZINC000009548475	518853076	/nfs/dbraw/zinc/85/30/76/518853076.db2.gz	VNKVGHISXNFXBB-XMMPIXPASA-N	0	0	479.558	3.720	50	30		JHEARN
C=CCN1C2=C(C(=O)N(C[C@@H]3CCCO3)C2)[C@H](c2cccc(OCc3ccccc3)c2)NC1=O	ZINC000035843492	518855679	/nfs/dbraw/zinc/85/56/79/518855679.db2.gz	WVLYPMMZHCGDOP-DHLKQENFSA-N	0	0	459.546	3.793	50	30		JHEARN
C=CCNC(=O)[C@H]1CCCN(C(=O)c2cccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2)C1	ZINC000021710508	518929312	/nfs/dbraw/zinc/92/93/12/518929312.db2.gz	UQOXQFCACRUVNW-FQEVSTJZSA-N	0	0	483.634	3.939	50	30		JHEARN
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(F)cc1	ZINC000009847026	518940073	/nfs/dbraw/zinc/94/00/73/518940073.db2.gz	KNGGYRHYCSXZDU-UHFFFAOYSA-N	0	0	497.548	3.584	50	30		JHEARN
C=CCNc1nc2ccc(C)cn2c(=O)c1/C=C1\SC(=S)N(Cc2ccc3c(c2)OCO3)C1=O	ZINC000002672005	518965185	/nfs/dbraw/zinc/96/51/85/518965185.db2.gz	MWWFYZCDVXQVQR-GRSHGNNSSA-N	0	0	492.582	3.731	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1	ZINC000002106874	518969163	/nfs/dbraw/zinc/96/91/63/518969163.db2.gz	WONPPVHNQVJAGF-YWFITGJYSA-N	0	0	454.935	3.519	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1C	ZINC000009994049	519019205	/nfs/dbraw/zinc/01/92/05/519019205.db2.gz	MHNCTGMATNOQLP-RUZDIDTESA-N	0	0	494.563	4.000	50	30		JHEARN
C=CCOc1ccccc1CN1C(=O)[C@]2(SC(NC(C)=O)=NN2C(C)=O)c2cccc(Cl)c21	ZINC000009872387	519067220	/nfs/dbraw/zinc/06/72/20/519067220.db2.gz	YIJRUPLDIYROEI-HSZRJFAPSA-N	0	0	484.965	3.607	50	30		JHEARN
C=CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)N1CCCc2ccccc21	ZINC000009302460	519174690	/nfs/dbraw/zinc/17/46/90/519174690.db2.gz	NUIGCGLSAHTCTL-UHFFFAOYSA-N	0	0	465.554	3.856	50	30		JHEARN
C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)N1CC(=O)Nc2ccccc21	ZINC000002644665	519185453	/nfs/dbraw/zinc/18/54/53/519185453.db2.gz	OKXGRGWDPKBCSS-UHFFFAOYSA-N	0	0	469.954	3.774	50	30		JHEARN
C=CCn1c(SCC(=O)N2Cc3ccccc3C[C@@H]2C(=O)OC)nnc1-c1cccc(C)c1	ZINC000010241314	519204170	/nfs/dbraw/zinc/20/41/70/519204170.db2.gz	FAZWGQNHKKURQJ-OAQYLSRUSA-N	0	0	462.575	3.658	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2cc(OC)ccc2NC(C)=O)nnc1-c1ccccc1O	ZINC000009227225	519212066	/nfs/dbraw/zinc/21/20/66/519212066.db2.gz	HGRGSJRPTLLVOP-UHFFFAOYSA-N	0	0	453.524	3.535	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2-n2cncn2)nnc1-c1ccoc1C	ZINC000009795917	519212905	/nfs/dbraw/zinc/21/29/05/519212905.db2.gz	WFNXRAOCHIRIJV-UHFFFAOYSA-N	0	0	455.931	3.997	50	30		JHEARN
C=CCn1c(SCC(=O)c2cc(C)n(Cc3ccccc3)c2C)nnc1[C@@H]1CCS(=O)(=O)C1	ZINC000012776868	519230273	/nfs/dbraw/zinc/23/02/73/519230273.db2.gz	VHTWMVPRQROOCU-HXUWFJFHSA-N	0	0	484.647	3.808	50	30		JHEARN
C=CCn1c(SCc2csc(-c3ccc(OC)c(OC)c3)n2)nnc1[C@@H]1CCS(=O)(=O)C1	ZINC000036395547	519245218	/nfs/dbraw/zinc/24/52/18/519245218.db2.gz	RPNOTLDXKMJLDH-OAHLLOKOSA-N	0	0	492.648	3.799	50	30		JHEARN
C=CCn1c(SCc2nc3ccccc3o2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	ZINC000009635058	519249158	/nfs/dbraw/zinc/24/91/58/519249158.db2.gz	AMEINMXJHKPITC-UHFFFAOYSA-N	0	0	497.602	3.586	50	30		JHEARN
C=CCn1c(S[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)nnc1-c1ccc([N+](=O)[O-])cc1	ZINC000003555188	519250752	/nfs/dbraw/zinc/25/07/52/519250752.db2.gz	JMXKRBDBXZAXMC-AWEZNQCLSA-N	0	0	467.507	3.565	50	30		JHEARN
C=CCn1c2ccccc2n(Cc2ccc(C(=O)NCCc3ccc(C)cc3)cc2)c(=O)c1=O	ZINC000032977962	519266046	/nfs/dbraw/zinc/26/60/46/519266046.db2.gz	NYUKFAQWMVWGJK-UHFFFAOYSA-N	0	0	453.542	3.678	50	30		JHEARN
CC(=O)NCc1ccc(C(=O)N/C(=N/c2ccc(Br)cc2)NCc2cccnc2)cc1	ZINC000015828075	519676124	/nfs/dbraw/zinc/67/61/24/519676124.db2.gz	QYUHHLXDDVMQES-UHFFFAOYSA-N	0	0	480.366	3.688	50	30		JHEARN
CC(C)COc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)cc1	ZINC000009014923	519762184	/nfs/dbraw/zinc/76/21/84/519762184.db2.gz	IHSQNQOZKQZEIO-XMMPIXPASA-N	0	0	464.562	3.632	50	30		JHEARN
CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1N1CCCCC1	ZINC000020444867	519861628	/nfs/dbraw/zinc/86/16/28/519861628.db2.gz	AOBWBYQUSAHDSQ-XCJAOTHZSA-N	0	0	456.033	3.732	50	30		JHEARN
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(Cl)cc1	ZINC000019727486	519973615	/nfs/dbraw/zinc/97/36/15/519973615.db2.gz	PKMNGALEPPSPIT-VIZZQPHQSA-N	0	0	461.942	3.533	50	30		JHEARN
CCCCCN1c2ccccc2/C(=N/NS(=O)(=O)c2ccc(Br)cc2)C1=O	ZINC000012419826	520183653	/nfs/dbraw/zinc/18/36/53/520183653.db2.gz	WNRUMLWMCKYLQL-UZYVYHOESA-N	0	0	450.358	3.669	50	30		JHEARN
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1coc2ccc(C)cc2c1=O	ZINC000020561348	520212283	/nfs/dbraw/zinc/21/22/83/520212283.db2.gz	WGFXKZOKCJKUMM-OTPBECDQSA-N	0	0	479.529	3.668	50	30		JHEARN
CCCOc1c(Br)cc(CN=Nc2ncc(F)c(N3CCOCC3)n2)cc1OCC	ZINC000021345398	520289187	/nfs/dbraw/zinc/28/91/87/520289187.db2.gz	YQIBHGWHYLOFRX-WYMPLXKRSA-N	0	0	482.354	3.848	50	30		JHEARN
CCCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)c1	ZINC000009275325	520470290	/nfs/dbraw/zinc/47/02/90/520470290.db2.gz	TWMVTPNDIRDMIG-MOBKVPTQSA-N	0	0	470.591	3.681	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3)C2)[C@H]1c1cccnc1	ZINC000016266747	520504914	/nfs/dbraw/zinc/50/49/14/520504914.db2.gz	UKHUXAQLZQABPC-WTIAFYNJSA-N	0	0	460.530	3.796	50	30		JHEARN
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1	ZINC000027533323	520531575	/nfs/dbraw/zinc/53/15/75/520531575.db2.gz	RZXRPVXXOOKPKE-KSFYIVLOSA-N	0	0	479.529	3.960	50	30		JHEARN
CCOC(=O)C1=NN(c2ccc(Br)cc2)[C@@]2(S1)SC(C(C)=O)=C(C)N2C	ZINC000009430950	520544814	/nfs/dbraw/zinc/54/48/14/520544814.db2.gz	RDAFVKITPGOXNN-QGZVFWFLSA-N	0	0	456.387	3.989	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC)cc2)cc1C	ZINC000009993580	520873545	/nfs/dbraw/zinc/87/35/45/520873545.db2.gz	KIHKUIXOJIOXDA-VWLOTQADSA-N	0	0	494.588	3.703	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(O)c(OCC)c2)cc1	ZINC000016732885	520877999	/nfs/dbraw/zinc/87/79/99/520877999.db2.gz	MYXDXYSQCUVFQP-AUSIDOKSSA-N	0	0	467.518	3.947	50	30		JHEARN
CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C)cc2)c(C)c1	ZINC000009994124	520878481	/nfs/dbraw/zinc/87/84/81/520878481.db2.gz	ZZWJUERGJIHVQE-DEOSSOPVSA-N	0	0	464.562	3.613	50	30		JHEARN
CCOC(=O)[C@@](NN/C(=N/c1ccc(C)cc1)C(F)(F)F)(NC(=O)c1ccccc1)C(F)(F)F	ZINC000008951261	521175170	/nfs/dbraw/zinc/17/51/70/521175170.db2.gz	JXSNREOOIVBYKH-IBGZPJMESA-N	0	0	490.404	3.933	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000009076440	521232500	/nfs/dbraw/zinc/23/25/00/521232500.db2.gz	SGDUVRSVDCGJHA-OYGPHJITSA-N	0	0	476.573	3.786	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC	ZINC000009122127	521234153	/nfs/dbraw/zinc/23/41/53/521234153.db2.gz	NIKHRYXWXVVZKV-NPJIAGGLSA-N	0	0	494.588	3.546	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)cc1OCC	ZINC000009292894	521239290	/nfs/dbraw/zinc/23/92/90/521239290.db2.gz	LGEGDUIPAWBGOV-JOCHJYFZSA-N	0	0	465.506	3.942	50	30		JHEARN
CCOC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)C1(C=O)c3ccccc3C2c2ccccc21	ZINC000022531766	521550234	/nfs/dbraw/zinc/55/02/34/521550234.db2.gz	VDSDYVBOSXCLEC-MSSGHMPVSA-N	0	0	451.478	3.613	50	30		JHEARN
CCOc1ccccc1[C@@H]1C(C(=O)OCCSCC)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@@H](C)C2	ZINC000020190072	521579831	/nfs/dbraw/zinc/57/98/31/521579831.db2.gz	BEBQZTNQSLLUQZ-ZAOYMGCJSA-N	0	0	487.618	3.995	50	30		JHEARN
CCOC(=O)c1sc2ncn(CC(=O)/C=C3\N(C)c4ccccc4C3(C)C)c(=O)c2c1C	ZINC000035769733	521619638	/nfs/dbraw/zinc/61/96/38/521619638.db2.gz	KACPTSDHICBFBG-WQRHYEAKSA-N	0	0	451.548	3.824	50	30		JHEARN
CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)N1/C(=N/Cc2ccccc2)SCC1(C)C	ZINC000012487061	521668065	/nfs/dbraw/zinc/66/80/65/521668065.db2.gz	KMBZKZGAEAZSIQ-KFHWJWAOSA-N	0	0	471.648	3.673	50	30		JHEARN
COc1cc(/C=C\C(=O)c2ccc3c(c2)OCCO3)cc(Br)c1OCC(=O)N(C)C	ZINC000033527659	521984536	/nfs/dbraw/zinc/98/45/36/521984536.db2.gz	KUNGAXOKBRMEKE-XQRVVYSFSA-N	0	0	476.323	3.592	50	30		JHEARN
COCCn1cnc2c(c3nc4ccccc4nc3n2/N=C/c2cccc(Br)c2)c1=O	ZINC000002235133	522138752	/nfs/dbraw/zinc/13/87/52/522138752.db2.gz	WRQOFKDSVVCZIC-BRJLIKDPSA-N	0	0	477.322	3.586	50	30		JHEARN
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2Cc2ccco2)cc1	ZINC000016737366	522164123	/nfs/dbraw/zinc/16/41/23/522164123.db2.gz	FRSUXNKKEDMQTK-JOCHJYFZSA-N	0	0	477.469	3.862	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@H]1c1sccc1C	ZINC000017193933	522885454	/nfs/dbraw/zinc/88/54/54/522885454.db2.gz	RSSMZKWVGLGUFM-WEYGHZABSA-N	0	0	481.570	3.999	50	30		JHEARN
COc1cc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccc(F)cc3)C2)cc(OC)c1OC	ZINC000009332162	522920915	/nfs/dbraw/zinc/92/09/15/522920915.db2.gz	GSOIVDFGTDSZOU-RCDICMHDSA-N	0	0	450.470	3.859	50	30		JHEARN
COc1cc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3cccc([N+](=O)[O-])c3)C2)cc(OC)c1OC	ZINC000018198247	522959614	/nfs/dbraw/zinc/95/96/14/522959614.db2.gz	DFWATMYSVFGIAM-PEBXRYMYSA-N	0	0	477.477	3.628	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1cc(OC)ccc1OC	ZINC000009242741	523281074	/nfs/dbraw/zinc/28/10/74/523281074.db2.gz	HRBWJFVMFGDXAV-QFIPXVFZSA-N	0	0	455.507	3.636	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(N(C)C)cc1	ZINC000009313311	523282445	/nfs/dbraw/zinc/28/24/45/523282445.db2.gz	RFWHHQZDLSRNHR-HJPURHCSSA-N	0	0	450.535	3.691	50	30		JHEARN
COc1ccc(C(=N)NOC(=O)COc2ccc3ccccc3c2Br)cc1OC	ZINC000016381708	523367281	/nfs/dbraw/zinc/36/72/81/523367281.db2.gz	WKNACHVNRAXKCX-UHFFFAOYSA-N	0	0	459.296	3.862	50	30		JHEARN
CC[C@@H]1CCc2sc(C(=O)OCC(=O)Nc3cccc(S(=O)(=O)N=C4CCCN4)c3)cc2C1	ZINC000009284014	523373290	/nfs/dbraw/zinc/37/32/90/523373290.db2.gz	RYXFRMLYYLUDPM-OAHLLOKOSA-N	0	0	489.619	3.529	50	30		JHEARN
COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(N(C)C)cc2)cc1OC	ZINC000016734258	523562446	/nfs/dbraw/zinc/56/24/46/523562446.db2.gz	FXSVKQOHZIFDTE-DEOSSOPVSA-N	0	0	473.529	3.943	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccc(C)s1	ZINC000004763160	523666549	/nfs/dbraw/zinc/66/65/49/523666549.db2.gz	LWPPVZVMWIOXDN-MPKWNAGQSA-N	0	0	461.580	3.638	50	30		JHEARN
CC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2sc3c(c2C#N)CCCCC3)C1=O	ZINC000002630456	523746653	/nfs/dbraw/zinc/74/66/53/523746653.db2.gz	SFOGRFHSTUGXBN-QHCPKHFHSA-N	0	0	454.527	3.824	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(C)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000009370885	523792710	/nfs/dbraw/zinc/79/27/10/523792710.db2.gz	MLWKQKNSLZCOHZ-NRFANRHFSA-N	0	0	454.479	3.915	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(Br)c1	ZINC000016286465	523794961	/nfs/dbraw/zinc/79/49/61/523794961.db2.gz	YOLUTRMPUBSCRU-ZUOKHONESA-N	0	0	472.335	3.997	50	30		JHEARN
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc2c(c1)OCO2	ZINC000002923291	523969661	/nfs/dbraw/zinc/96/96/61/523969661.db2.gz	YGKLFQGNMZGNPV-NIYFSFCBSA-N	0	0	491.540	3.975	50	30		JHEARN
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1coc2ccccc2c1=O	ZINC000034688248	524008212	/nfs/dbraw/zinc/00/82/12/524008212.db2.gz	VCPCJKKYEPENLL-NUGMEJGNSA-N	0	0	479.529	3.748	50	30		JHEARN
CN1c2ccccc2C(C)(C)C1=CC(=O)CN1C(=O)N[C@](C)(c2ccc(OC(F)F)cc2)C1=O	ZINC000032666268	524033543	/nfs/dbraw/zinc/03/35/43/524033543.db2.gz	CQBSMPJWGFOHGW-RFAVJAEMSA-N	0	0	469.488	3.936	50	30		JHEARN
CCc1ccc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000009076479	524051962	/nfs/dbraw/zinc/05/19/62/524051962.db2.gz	CYZNBCAFINMUMG-XZXPPUMWSA-N	0	0	460.574	3.949	50	30		JHEARN
COc1ccc(CNC(=O)c2cccc(N3CC(=O)C(c4nc5ccccc5s4)=C3N)c2)cc1	ZINC000003301266	524067221	/nfs/dbraw/zinc/06/72/21/524067221.db2.gz	GHESRWUOKLAUSD-UHFFFAOYSA-N	0	0	470.554	3.952	50	30		JHEARN
C[C@H]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2ccc3c(c2)OCO3)[C@@H](C)C1	ZINC000022022911	524303011	/nfs/dbraw/zinc/30/30/11/524303011.db2.gz	YMIHJQITXUXBHY-LCBPUBMQSA-N	0	0	460.512	3.579	50	30		JHEARN
COc1ccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1	ZINC000009059300	524365427	/nfs/dbraw/zinc/36/54/27/524365427.db2.gz	GBRJWNZWTSVMBS-UHFFFAOYSA-N	0	0	494.529	3.812	50	30		JHEARN
Cc1cc(C)cc(NC(=O)/C(C#N)=c2/s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2-c2ccccc2)c1	ZINC000013811458	524416281	/nfs/dbraw/zinc/41/62/81/524416281.db2.gz	JKXZBYSXJIGHFD-AATFJMSOSA-N	0	0	496.548	3.566	50	30		JHEARN
COc1ccc(OC)c(N=C(Nc2nc(C)cc(C)n2)NS(=O)(=O)c2ccc(C)cc2)c1	ZINC000013896346	524843998	/nfs/dbraw/zinc/84/39/98/524843998.db2.gz	HHVDWQGBXCVFCA-UHFFFAOYSA-N	0	0	455.540	3.688	50	30		JHEARN
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3cccc(O)c3)ccc2O1	ZINC000009291557	524975865	/nfs/dbraw/zinc/97/58/65/524975865.db2.gz	PCYMDNFXDMKXEF-HJPURHCSSA-N	0	0	459.502	3.581	50	30		JHEARN
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cc(OC)c(OC)c(OC)c2)cc1OC	ZINC000009559884	525228212	/nfs/dbraw/zinc/22/82/12/525228212.db2.gz	DABUTMDPQBTAQG-RDJZCZTQSA-N	0	0	467.518	3.734	50	30		JHEARN
Cc1ccc(NC(=O)c2nnc([C@H]3CCCN(S(=O)(=O)c4cccc(C#N)c4)C3)s2)cc1	ZINC000046124345	525263099	/nfs/dbraw/zinc/26/30/99/525263099.db2.gz	ABVBKPVMRVJOQX-KRWDZBQOSA-N	0	0	467.576	3.539	50	30		JHEARN
COc1ccc([C@H]2C3C(=O)C[C@H](c4ccc(F)cc4)CC3=Nc3ncnn32)c(OC)c1OC	ZINC000009233261	525394461	/nfs/dbraw/zinc/39/44/61/525394461.db2.gz	MKRXKXXUJNWMCC-SZNDQCEHSA-N	0	0	450.470	3.859	50	30		JHEARN
C[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)OCC(=O)N(C)C1(C#N)CCCCC1	ZINC000008825161	525649299	/nfs/dbraw/zinc/64/92/99/525649299.db2.gz	XBTYQUOEFMIXHK-ZDUSSCGKSA-N	0	0	456.421	3.642	50	30		JHEARN
Cc1c(C)n(C2CCCCC2)c(NC(=O)CSc2nnc(C[C@H]3CCS(=O)(=O)C3)o2)c1C#N	ZINC000014197857	525681102	/nfs/dbraw/zinc/68/11/02/525681102.db2.gz	UVCWSNBXMCLFNN-MRXNPFEDSA-N	0	0	491.639	3.573	50	30		JHEARN
Cc1ccc(C=Nn2[n-][n+](CC(=O)c3ccc(Cl)cc3)c(C(=O)NCc3ccccc3)c2=O)cc1	ZINC000033436101	525965352	/nfs/dbraw/zinc/96/53/52/525965352.db2.gz	WLSLVUXTMBWPKA-MUFRIFMGSA-O	0	0	488.955	3.533	50	30		JHEARN
Cc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000020394777	525985236	/nfs/dbraw/zinc/98/52/36/525985236.db2.gz	KEJSRJYBQYJCDP-VWLOTQADSA-N	0	0	478.589	3.940	50	30		JHEARN
Cc1ccc(C(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)cc1NC1=N[C@H]2CS(=O)(=O)C[C@@H]2S1	ZINC000020354827	526208126	/nfs/dbraw/zinc/20/81/26/526208126.db2.gz	VCFUKUKSFQCMKA-RKONYKPBSA-N	0	0	487.691	3.819	50	30		JHEARN
Cc1ccc(C)c(-n2ccnc2SCC(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)c1	ZINC000036386986	526257310	/nfs/dbraw/zinc/25/73/10/526257310.db2.gz	YFOUWLZZEALHBF-UHFFFAOYSA-N	0	0	483.619	3.691	50	30		JHEARN
Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(N(C)C)cc2)c1	ZINC000015228456	526257992	/nfs/dbraw/zinc/25/79/92/526257992.db2.gz	OQGLZMBGEMOBBH-VWLOTQADSA-N	0	0	477.605	3.670	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccccc1Cl)c1ccc(Br)cc1	ZINC000008438679	526268220	/nfs/dbraw/zinc/26/82/20/526268220.db2.gz	HZMKLDPZBYERTI-SFHVURJKSA-N	0	0	480.742	3.690	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1cccc(O)c1)c1ccc2c(c1)OCCO2	ZINC000009452192	526268677	/nfs/dbraw/zinc/26/86/77/526268677.db2.gz	UCMCNPMFGHDCSD-DEOSSOPVSA-N	0	0	457.482	3.984	50	30		JHEARN
N#CCCN(CCN(CCC#N)C(=S)NCCc1ccccc1)C(=S)NCCc1ccccc1	ZINC000009138399	526455853	/nfs/dbraw/zinc/45/58/53/526455853.db2.gz	FFGJDTIMBQCTFJ-UHFFFAOYSA-N	0	0	492.718	3.652	50	30		JHEARN
N#CCCn1c2ccccc2nc1SCC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1	ZINC000009492561	526465136	/nfs/dbraw/zinc/46/51/36/526465136.db2.gz	IBIVANTYSQEPJF-UHFFFAOYSA-N	0	0	483.619	3.855	50	30		JHEARN
N#CCn1c(CSc2nnc(-c3ccc(F)cc3)n2C[C@@H]2CCCO2)nc2ccccc2c1=O	ZINC000009492217	526488283	/nfs/dbraw/zinc/48/82/83/526488283.db2.gz	BEFHOXYYBVBGDF-SFHVURJKSA-N	0	0	476.537	3.789	50	30		JHEARN
N#CCn1c(CSc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)nc2ccccc2c1=O	ZINC000003349940	526488848	/nfs/dbraw/zinc/48/88/48/526488848.db2.gz	KRUIEOCWJGKCDA-HNNXBMFYSA-N	0	0	464.576	3.711	50	30		JHEARN
N#Cc1c2[nH]c3ccccc3n2c(=O)cc1CSc1nnc(-c2ccc(OC(F)F)cc2)n1N	ZINC000032818843	526514406	/nfs/dbraw/zinc/51/44/06/526514406.db2.gz	PXTWYKQLVAIVHM-OAHLLOKOSA-N	0	0	479.472	3.590	50	30		JHEARN
N#Cc1ccc(COC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1	ZINC000021675347	526629591	/nfs/dbraw/zinc/62/95/91/526629591.db2.gz	NNUQUGBIUGTHTI-UHFFFAOYSA-N	0	0	452.454	3.721	50	30		JHEARN
O=C(c1ccco1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(OCc2ccccc2)cc1	ZINC000016805508	526824900	/nfs/dbraw/zinc/82/49/00/526824900.db2.gz	XUFJFXIAEQNCGU-RUZDIDTESA-N	0	0	488.540	3.769	50	30		JHEARN
O=C(Nc1nnc(S(=O)(=O)N2CCc3ccccc32)s1)c1cccc(Br)c1	ZINC000020486228	527296615	/nfs/dbraw/zinc/29/66/15/527296615.db2.gz	JLBSFPMRLXAWIV-UHFFFAOYSA-N	0	0	465.354	3.688	50	30		JHEARN
O=c1[nH]c2cc([N+](=O)[O-])ccc2nc1C(N=Nc1ccccc1)[C@@H](O)c1ccc2c(c1)OCO2	ZINC000017885959	527380650	/nfs/dbraw/zinc/38/06/50/527380650.db2.gz	CZLSLCSHFUTIIE-KCRRDYLISA-N	0	0	459.418	3.522	50	30		JHEARN
CCCCCCCn1c(N=NC(C)c2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000102296274	534989578	/nfs/dbraw/zinc/98/95/78/534989578.db2.gz	LZHXETASXZYGKL-AFUMVMLFSA-N	0	0	475.391	3.992	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000102703887	535416579	/nfs/dbraw/zinc/41/65/79/535416579.db2.gz	ODQDEUZKNVUZHP-SBXHHDGASA-N	0	0	464.562	3.538	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC	ZINC000102873673	535417938	/nfs/dbraw/zinc/41/79/38/535417938.db2.gz	RKLSOECEOCFVLT-ZHHPLPSFSA-N	0	0	479.508	3.942	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)c(O)c(OC)c1	ZINC000000627047	553715033	/nfs/dbraw/zinc/71/50/33/553715033.db2.gz	XOVCUROHGDFEEW-KRWDZBQOSA-N	0	0	450.329	3.940	50	30		JHEARN
CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c(OC)c(OCC)c1	ZINC000000639205	553722840	/nfs/dbraw/zinc/72/28/40/553722840.db2.gz	NPKNPFBTDRDBPJ-MRXNPFEDSA-N	0	0	466.328	3.711	50	30		JHEARN
CCn1cc(Br)c(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C)C3)n1	ZINC000000648003	553729035	/nfs/dbraw/zinc/72/90/35/553729035.db2.gz	NPVHXVYBPMGBCY-VIFPVBQESA-N	0	0	452.403	3.850	50	30		JHEARN
O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccs1	ZINC000000702999	553762091	/nfs/dbraw/zinc/76/20/91/553762091.db2.gz	YWGISLBSIFWGDS-NRFANRHFSA-N	0	0	452.532	3.795	50	30		JHEARN
COc1ccc2ccccc2c1[C@@H]1C(C(C)=O)=C(C)N=c2sc(=Cc3ccc(O)cc3)c(=O)n21	ZINC000000708487	553765131	/nfs/dbraw/zinc/76/51/31/553765131.db2.gz	YHAWWZKDDVHZQS-GLSAMTQTSA-N	0	0	470.550	3.692	50	30		JHEARN
Cc1c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)cnn1-c1ccccc1	ZINC000001110276	553909111	/nfs/dbraw/zinc/90/91/11/553909111.db2.gz	ZCDFDSIUQXICTQ-QHCPKHFHSA-N	0	0	451.486	3.749	50	30		JHEARN
Cc1c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)cnn1-c1ccccc1	ZINC000001110501	553909158	/nfs/dbraw/zinc/90/91/58/553909158.db2.gz	UBSTXBGXCOCIFW-QHCPKHFHSA-N	0	0	451.486	3.749	50	30		JHEARN
COc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccccc3O)c3nc4ccccc4nc32)cc1	ZINC000001235529	553936762	/nfs/dbraw/zinc/93/67/62/553936762.db2.gz	BHHHYLPLWCMTSJ-VULFUBBASA-N	0	0	473.514	3.596	50	30		JHEARN
N#CCCN(C(=O)CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)c1ccccc1	ZINC000001767925	553986099	/nfs/dbraw/zinc/98/60/99/553986099.db2.gz	DUISMPRKNUXZCI-ZHZULCJRSA-N	0	0	465.556	3.953	50	30		JHEARN
COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1Oc1nc(Cl)ncc1F	ZINC000001825295	553993009	/nfs/dbraw/zinc/99/30/09/553993009.db2.gz	OZPHNTWVJIBQKD-AUEPDCJTSA-N	0	0	450.879	3.691	50	30		JHEARN
Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccc(O)c(O)c3)c3nc4ccccc4nc32)cc1C	ZINC000001899012	554002034	/nfs/dbraw/zinc/00/20/34/554002034.db2.gz	ATJHGMFLLMSXHA-UVHMKAGCSA-N	0	0	487.541	3.910	50	30		JHEARN
Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccc(O)c(O)c3)c3nc4ccccc4nc32)cc1	ZINC000001899708	554002346	/nfs/dbraw/zinc/00/23/46/554002346.db2.gz	ZTXBYPWUHOFRBF-LGJNPRDNSA-N	0	0	473.514	3.601	50	30		JHEARN
COC(=O)C1=C(N)n2c(=O)/c(=C/c3ccc(C(C)C)cc3)sc2=C(C#N)[C@H]1c1ccc(C(C)C)cc1	ZINC000002051430	554011410	/nfs/dbraw/zinc/01/14/10/554011410.db2.gz	VKZJERGLTYMWTL-JXCKLXDISA-N	0	0	499.636	3.757	50	30		JHEARN
CC1(C)CC2=C(C(=O)C1)[C@@](NC(=O)c1ccccc1F)(C(F)(F)F)C(=O)N2C[C@@H]1CCCO1	ZINC000002265802	554124937	/nfs/dbraw/zinc/12/49/37/554124937.db2.gz	NIKYPVXSYUEWCJ-XMHCIUCPSA-N	0	0	468.447	3.521	50	30		JHEARN
C=C(C)Cn1c(S[C@H](C)C(=O)N(CC)CC)nc2ccc(I)cc2c1=O	ZINC000002387108	554178162	/nfs/dbraw/zinc/17/81/62/554178162.db2.gz	XQPCHGLUKHAFFK-CYBMUJFWSA-N	0	0	485.391	3.926	50	30		JHEARN
COc1ccc(-n2c(SCC(=O)N[C@@](C)(C#N)C(C)C)nc3ccccc3c2=O)cc1OC	ZINC000002618550	554242956	/nfs/dbraw/zinc/24/29/56/554242956.db2.gz	NSCRMNLGZFUDHI-DEOSSOPVSA-N	0	0	466.563	3.549	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nc2sc3c(c2c1=O)CC[C@H](C)C3	ZINC000002655520	554271454	/nfs/dbraw/zinc/27/14/54/554271454.db2.gz	CKYRVJSSHIMIKF-ZDUSSCGKSA-N	0	0	468.604	3.599	50	30		JHEARN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1F	ZINC000002806192	554356828	/nfs/dbraw/zinc/35/68/28/554356828.db2.gz	NWPCABJYVZOIHJ-VIZZQPHQSA-N	0	0	461.555	3.735	50	30		JHEARN
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O	ZINC000002838470	554371276	/nfs/dbraw/zinc/37/12/76/554371276.db2.gz	FIFUTTHZAJZMKS-UHFFFAOYSA-N	0	0	479.558	3.799	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1[C@H](C)NC(=O)c1ccccc1	ZINC000002849196	554377725	/nfs/dbraw/zinc/37/77/25/554377725.db2.gz	UFYSQTLBXMRQHT-INIZCTEOSA-N	0	0	480.550	3.903	50	30		JHEARN
C=CCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C	ZINC000002867120	554392570	/nfs/dbraw/zinc/39/25/70/554392570.db2.gz	PDKMFSQEPATNGL-UHFFFAOYSA-N	0	0	484.513	3.732	50	30		JHEARN
Cc1cc2c(c(Br)c1)NC(=O)/C2=N\NS(=O)(=O)c1ccc(C(C)(C)C)cc1	ZINC000003050081	554424122	/nfs/dbraw/zinc/42/41/22/554424122.db2.gz	JJRHWZANHJRFOM-UHFFFAOYSA-N	0	0	450.358	3.690	50	30		JHEARN
Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2F)c1	ZINC000006143475	554509196	/nfs/dbraw/zinc/50/91/96/554509196.db2.gz	LLPVGYRJYDKQTC-QHCPKHFHSA-N	0	0	452.526	3.743	50	30		JHEARN
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@H]3c3cccc(Cl)c3)ccc2O1	ZINC000006498810	554546954	/nfs/dbraw/zinc/54/69/54/554546954.db2.gz	JJRXYMXKHLIQFW-MWTRTKDXSA-N	0	0	482.964	3.574	50	30		JHEARN
CCOC(=O)C1=C(N)N(c2ccc([N+](=O)[O-])cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccnc1	ZINC000008405732	554576727	/nfs/dbraw/zinc/57/67/27/554576727.db2.gz	VHYMAHCVFIHEKS-FQEVSTJZSA-N	0	0	462.506	3.970	50	30		JHEARN
CC(CCc1ccc2c(c1)OCO2)=NNC(=N)Sc1cc(O)n(-c2ccc(Cl)cc2)c1O	ZINC000008756703	554658735	/nfs/dbraw/zinc/65/87/35/554658735.db2.gz	ZBRGIXYLMKBBCL-KTCKORJGSA-N	0	0	472.954	3.757	50	30		JHEARN
CCCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000008838065	554739296	/nfs/dbraw/zinc/73/92/96/554739296.db2.gz	BGDUFYGNDSWABZ-HOGKFDNTSA-N	0	0	470.591	3.681	50	30		JHEARN
COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)cc1	ZINC000008845732	554743632	/nfs/dbraw/zinc/74/36/32/554743632.db2.gz	LRUNUBCBFPXORM-MPBGBICISA-N	0	0	463.515	3.961	50	30		JHEARN
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(OC)c2)cc1	ZINC000008858520	554755616	/nfs/dbraw/zinc/75/56/16/554755616.db2.gz	CLNSKUVWZZMSON-VWLOTQADSA-N	0	0	494.588	3.785	50	30		JHEARN
Cc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(Br)c2)cc1	ZINC000008871828	554767585	/nfs/dbraw/zinc/76/75/85/554767585.db2.gz	KMMQXJGXGJKPDW-OAQYLSRUSA-N	0	0	485.378	3.668	50	30		JHEARN
CCc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000008926706	554824071	/nfs/dbraw/zinc/82/40/71/554824071.db2.gz	YAXBRVAPJQULHJ-VWLOTQADSA-N	0	0	478.589	3.867	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(OC)c2OC)cc1OC	ZINC000008996259	554856530	/nfs/dbraw/zinc/85/65/30/554856530.db2.gz	VUVMZDLWZWOJCL-NRFANRHFSA-N	0	0	480.473	3.800	50	30		JHEARN
Cc1cc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2)ccc1OC(C)C	ZINC000008996347	554856932	/nfs/dbraw/zinc/85/69/32/554856932.db2.gz	KZKQYESGDXXLKH-DEOSSOPVSA-N	0	0	464.562	3.693	50	30		JHEARN
Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CSc2nncn2-c2ccccc2C)c1C#N	ZINC000009209055	554977564	/nfs/dbraw/zinc/97/75/64/554977564.db2.gz	CZAZDBFSAKQOLC-SFHVURJKSA-N	0	0	450.568	3.776	50	30		JHEARN
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@@H]3c3nc4ccccc4s3)CC2)cc1	ZINC000009536297	555329920	/nfs/dbraw/zinc/32/99/20/555329920.db2.gz	CAWUUOXVSUGSOL-OAQYLSRUSA-N	0	0	480.615	3.932	50	30		JHEARN
CCCCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000013153577	555359636	/nfs/dbraw/zinc/35/96/36/555359636.db2.gz	CYVBSXPXQYJBIN-QFIPXVFZSA-N	0	0	470.591	3.838	50	30		JHEARN
COc1ccccc1CNC(=O)CCCCn1c(=O)c2ccccc2n(Cc2ccccc2C#N)c1=O	ZINC000009616502	555453836	/nfs/dbraw/zinc/45/38/36/555453836.db2.gz	ZRVAVJVNBPJZDN-UHFFFAOYSA-N	0	0	496.567	3.578	50	30		JHEARN
C[C@@H](Sc1ccc(S(=O)(=O)N2CCCCCC2)cn1)C(=O)Nc1sccc1C#N	ZINC000009782529	555503266	/nfs/dbraw/zinc/50/32/66/555503266.db2.gz	WNVBDTQFZFVESM-CQSZACIVSA-N	0	0	450.611	3.699	50	30		JHEARN
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(Cl)cc1	ZINC000013727779	555601554	/nfs/dbraw/zinc/60/15/54/555601554.db2.gz	CIMLZHYAPDCFFK-FQEVSTJZSA-N	0	0	453.930	3.555	50	30		JHEARN
CCOc1ccc(C(=O)/N=c2\c(C#N)cc3c(nc4c(C)cccn4c3=O)n2CC(C)C)cc1	ZINC000013770070	555614352	/nfs/dbraw/zinc/61/43/52/555614352.db2.gz	VJNSRZFBZGCIKM-BYNJWEBRSA-N	0	0	455.518	3.625	50	30		JHEARN
COc1cccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3cc(C)cc(C)c3)n(-c3ccccc3)c2=O)c1	ZINC000013806116	555623685	/nfs/dbraw/zinc/62/36/85/555623685.db2.gz	XPFBCZBTEUCYKR-CZRYGKRYSA-N	0	0	481.577	3.666	50	30		JHEARN
COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000013810076	555625173	/nfs/dbraw/zinc/62/51/73/555625173.db2.gz	SOLHONPSNMWBMI-JOCHJYFZSA-N	0	0	470.953	3.649	50	30		JHEARN
CC(C)c1ccc(NC(=O)/C(C#N)=c2/s/c(=C/c3cccnc3)c(=O)n2-c2ccccc2)cc1	ZINC000013811321	555627858	/nfs/dbraw/zinc/62/78/58/555627858.db2.gz	UZOBWTOMXFSVQL-AATFJMSOSA-N	0	0	466.566	3.559	50	30		JHEARN
COc1cccc([C@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCCN2CCOCC2)c1OC	ZINC000020167131	555677702	/nfs/dbraw/zinc/67/77/02/555677702.db2.gz	ZTDHVKNCRJSJIJ-DEOSSOPVSA-N	0	0	494.588	3.621	50	30		JHEARN
C=CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000020166936	555677794	/nfs/dbraw/zinc/67/77/94/555677794.db2.gz	PGVXWXCHPGZBKI-QFIPXVFZSA-N	0	0	468.575	3.614	50	30		JHEARN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)s1	ZINC000020190692	555691695	/nfs/dbraw/zinc/69/16/95/555691695.db2.gz	XKNKDKXAMCYBQW-LCIZUOBNSA-N	0	0	463.621	3.966	50	30		JHEARN
COc1ccc([C@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000020191945	555693067	/nfs/dbraw/zinc/69/30/67/555693067.db2.gz	TXVNDGKGDOZMJR-DEOSSOPVSA-N	0	0	464.562	3.613	50	30		JHEARN
COc1ccc([C@]2(C)NC(=O)N(NC(=O)c3ccccc3Sc3ccccc3C#N)C2=O)cc1	ZINC000014118788	555693685	/nfs/dbraw/zinc/69/36/85/555693685.db2.gz	LRDZWTMCQCGVPJ-VWLOTQADSA-N	0	0	472.526	3.830	50	30		JHEARN
C=CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)c1	ZINC000020219656	555715237	/nfs/dbraw/zinc/71/52/37/555715237.db2.gz	AAWBFNISSGFTBP-DEOSSOPVSA-N	0	0	460.530	3.625	50	30		JHEARN
C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1sccc1C(=O)OC	ZINC000020248834	555743081	/nfs/dbraw/zinc/74/30/81/555743081.db2.gz	HVCITZYLPJDSFG-UHFFFAOYSA-N	0	0	458.565	3.642	50	30		JHEARN
CCCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	ZINC000020265524	555747582	/nfs/dbraw/zinc/74/75/82/555747582.db2.gz	PRFFSTDZPHVAPA-DEOSSOPVSA-N	0	0	482.552	3.915	50	30		JHEARN
N#Cc1c(COC(=O)CCNS(=O)(=O)c2c(Cl)cccc2Cl)cn2ccccc12	ZINC000010938088	555748315	/nfs/dbraw/zinc/74/83/15/555748315.db2.gz	DYFCXSVJWZCPFS-UHFFFAOYSA-N	0	0	452.319	3.530	50	30		JHEARN
C/C(=N\NS(=O)(=O)c1c(C)c(C)c(C)c(C)c1C)c1cccc(NC(=O)c2ccnn2C)c1	ZINC000020293848	555762371	/nfs/dbraw/zinc/76/23/71/555762371.db2.gz	KDSPYAHLJPAGIS-ZXVVBBHZSA-N	0	0	467.595	3.917	50	30		JHEARN
CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCc2ccc(C#N)cc2F)c1	ZINC000011424091	555779587	/nfs/dbraw/zinc/77/95/87/555779587.db2.gz	HRANWIVLSQVCPD-UHFFFAOYSA-N	0	0	459.543	3.685	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1coc2ccccc2c1=O	ZINC000020352119	555780307	/nfs/dbraw/zinc/78/03/07/555780307.db2.gz	KTOQZVRPWGJLAR-BKAZIGDYSA-N	0	0	491.540	3.892	50	30		JHEARN
N#Cc1ccc(NC(=O)CSc2nc3nn(-c4ccccc4)c(=O)c-3c3n2CCCCC3)cc1	ZINC000015183854	555882666	/nfs/dbraw/zinc/88/26/66/555882666.db2.gz	MKKMWVKNDMZFAU-UHFFFAOYSA-N	0	0	470.558	3.863	50	30		JHEARN
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)Oc2ccc(Br)cc2Cl)CC1	ZINC000015604845	555918092	/nfs/dbraw/zinc/91/80/92/555918092.db2.gz	KWOPTOIAUXOLOC-UHFFFAOYSA-N	0	0	483.771	3.980	50	30		JHEARN
Cc1ccc(S(=O)(=O)NC[C@H](c2ccccc2)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1	ZINC000022920960	555974736	/nfs/dbraw/zinc/97/47/36/555974736.db2.gz	AIEMQNVMKHMVEJ-HHHXNRCGSA-N	0	0	474.630	3.704	50	30		JHEARN
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)oc1N1CCC(Cc2ccccc2)CC1	ZINC000012421117	555978438	/nfs/dbraw/zinc/97/84/38/555978438.db2.gz	QHNDCKSVUZTFJH-UHFFFAOYSA-N	0	0	492.601	3.693	50	30		JHEARN
C=CCn1c(Cc2csc(NC(=O)[C@H](NC(=O)c3cccs3)C(C)C)n2)n[nH]c1=S	ZINC000023099687	556008073	/nfs/dbraw/zinc/00/80/73/556008073.db2.gz	YBRBNAAEWVWBPS-OAHLLOKOSA-N	0	0	462.626	3.629	50	30		JHEARN
N#Cc1ccccc1[C@](C(N)=O)(c1ccccc1)[C@](C(N)=O)(c1ccccc1)c1ccccc1C#N	ZINC000015800160	556008418	/nfs/dbraw/zinc/00/84/18/556008418.db2.gz	SYCBCLBXXVTPSZ-RNPORBBMSA-N	0	0	470.532	3.673	50	30		JHEARN
CCOC(=O)Cc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1Cc1ccco1	ZINC000023968024	556108014	/nfs/dbraw/zinc/10/80/14/556108014.db2.gz	QATVNBUAGXUJER-UHFFFAOYSA-N	0	0	485.591	3.568	50	30		JHEARN
CCOC(=O)Cc1nnc(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)n1Cc1ccco1	ZINC000024176244	556125097	/nfs/dbraw/zinc/12/50/97/556125097.db2.gz	XQOZKCQZBGLOQN-CQSZACIVSA-N	0	0	499.618	3.814	50	30		JHEARN
C=C(C)CN(CC)c1nc(N)c2c(N)nc3c(c2c1C#N)CC(=O)N3C12CC3CC(CC(C3)C1)C2	ZINC000025463585	556217277	/nfs/dbraw/zinc/21/72/77/556217277.db2.gz	WWERMVRWSPLMPD-UHFFFAOYSA-N	0	0	471.609	3.926	50	30		JHEARN
Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccncc1	ZINC000017112471	556217647	/nfs/dbraw/zinc/21/76/47/556217647.db2.gz	CKFZEIFFVYWZAR-VWLOTQADSA-N	0	0	493.604	3.725	50	30		JHEARN
COc1cc([C@@H]2c3c(=O)[nH]c(SC(C)C)nc3NC3=C2C(=O)CCC3)cc(OC)c1OC	ZINC000017113588	556218593	/nfs/dbraw/zinc/21/85/93/556218593.db2.gz	XDBRGIVDWIHGMT-KRWDZBQOSA-N	0	0	457.552	3.861	50	30		JHEARN
C=CCn1c(Cc2csc(NC(=O)C3CCN(C(=O)c4ccccc4C)CC3)n2)n[nH]c1=S	ZINC000026043228	556240191	/nfs/dbraw/zinc/24/01/91/556240191.db2.gz	ZIDCCICTNRNARD-UHFFFAOYSA-N	0	0	482.635	3.973	50	30		JHEARN
C[C@@H](NC(=O)CN1CCN(c2oc(-c3ccco3)nc2C#N)CC1)c1ccc2c(c1)CCCC2	ZINC000027104751	556274178	/nfs/dbraw/zinc/27/41/78/556274178.db2.gz	PUFUUACZWGHESH-GOSISDBHSA-N	0	0	459.550	3.684	50	30		JHEARN
CC1(C)Cc2c(C#N)c(N3CCN(C(=O)c4ccco4)CC3)nc(Cc3ccccc3)c2CO1	ZINC000019707286	556361100	/nfs/dbraw/zinc/36/11/00/556361100.db2.gz	FUHHWSCOZHZWCB-UHFFFAOYSA-N	0	0	456.546	3.951	50	30		JHEARN
C#CCNS(=O)(=O)c1ccc(C(=O)N(Cc2cccs2)Cc2ccccc2OC)cc1	ZINC000030476538	556365822	/nfs/dbraw/zinc/36/58/22/556365822.db2.gz	ZWJDYZDGJCCHBK-UHFFFAOYSA-N	0	0	454.573	3.511	50	30		JHEARN
COc1ccc(/C=C2\CN(C)C/C(=C\c3ccc(OC)c(OC)c3OC)C2=O)c(OC)c1OC	ZINC000019800867	556378284	/nfs/dbraw/zinc/37/82/84/556378284.db2.gz	QIJNPXNDNGLJPA-KLCVKJMQSA-N	0	0	469.534	3.720	50	30		JHEARN
N#Cc1cccc(COc2cccc(NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(N)=O)c2)c1	ZINC000032289885	556434283	/nfs/dbraw/zinc/43/42/83/556434283.db2.gz	ZYFCFUMSLOXTNZ-XMMPIXPASA-N	0	0	453.502	3.837	50	30		JHEARN
COc1ccc(C=CC(=O)Nc2cccc(S(=O)(=O)N=C3CCCCCN3)c2)cc1OC	ZINC000012561144	562960544	/nfs/dbraw/zinc/96/05/44/562960544.db2.gz	PWFSMZGEAJTSPW-ACCUITESSA-N	0	0	457.552	3.607	50	30		JHEARN
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000008440920	569590122	/nfs/dbraw/zinc/59/01/22/569590122.db2.gz	LGPCTSCDOMBRBR-VWLOTQADSA-N	0	0	492.572	3.561	50	30		JHEARN
Cc1nc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(C#N)c(C)c1C	ZINC000008726798	569600941	/nfs/dbraw/zinc/60/09/41/569600941.db2.gz	ITQIUMVNOCEKIV-QGZVFWFLSA-N	0	0	458.609	3.782	50	30		JHEARN
CCOc1ccc(NC(=NC(=O)c2cc(OC)c(OC)c(OC)c2)NCc2c(C)nn(C)c2C)cc1	ZINC000032972705	569604447	/nfs/dbraw/zinc/60/44/47/569604447.db2.gz	XDYSFOBBQKMRGQ-UHFFFAOYSA-N	0	0	495.580	3.860	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(Br)cc1	ZINC000033780458	569634671	/nfs/dbraw/zinc/63/46/71/569634671.db2.gz	LIXIKWOHZARZKV-ONUMYQOESA-N	0	0	462.340	3.625	50	30		JHEARN
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(OC)c1OC	ZINC000033834291	569635916	/nfs/dbraw/zinc/63/59/16/569635916.db2.gz	SZIDGDDCGRMEME-DHXFQYHUSA-N	0	0	471.550	3.659	50	30		JHEARN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1OC	ZINC000033834440	569636173	/nfs/dbraw/zinc/63/61/73/569636173.db2.gz	JSMSICUBZAPARJ-YFZFPPMRSA-N	0	0	473.591	3.605	50	30		JHEARN
NC1=C(c2nc3ccccc3s2)C(=O)CN1CCCN1CCN(c2cccc(Cl)c2)CC1	ZINC000064838142	569637093	/nfs/dbraw/zinc/63/70/93/569637093.db2.gz	QIGZRQMDUCKSCU-UHFFFAOYSA-N	0	0	468.026	3.674	50	30		JHEARN
C=CCN1CCN(C(=O)[C@H](CC)Oc2ccc3c(c2)[C@H](c2ccccc2)N(C(C)=O)CC3)CC1	ZINC000034685679	569645175	/nfs/dbraw/zinc/64/51/75/569645175.db2.gz	XDXSOCVRZDKKLI-SVBPBHIXSA-N	0	0	461.606	3.668	50	30		JHEARN
C=CCN1C(=O)[C@@](O)(CC(=O)C=Cc2ccc3c(c2)OCO3)c2cc(Br)ccc21	ZINC000034721428	569652508	/nfs/dbraw/zinc/65/25/08/569652508.db2.gz	QFLBXZQJZPAUGK-WJNZLSIOSA-N	0	0	456.292	3.571	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C(F)(F)F)cc1	ZINC000034771664	569659039	/nfs/dbraw/zinc/65/90/39/569659039.db2.gz	RRTKZAQCWCZBMI-XNAIMREJSA-N	0	0	451.441	3.882	50	30		JHEARN
NC1=C(c2nc(-c3ccc(-c4ccccc4)cc3)cs2)C(=O)CN1CCCN1CCOCC1	ZINC000034769701	569659059	/nfs/dbraw/zinc/65/90/59/569659059.db2.gz	VCNYXTVIMUZSMU-UHFFFAOYSA-N	0	0	460.603	3.711	50	30		JHEARN
C[C@@H]1CCc2c(C#N)c(NC(=O)CN3CCC[C@H](c4nnc5n4CCCCC5)C3)sc2C1	ZINC000034890397	569669337	/nfs/dbraw/zinc/66/93/37/569669337.db2.gz	RRLCMVXGWQTKSY-SJORKVTESA-N	0	0	452.628	3.881	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2cc(F)ccc2F)nc2nc(N(CC)CC)sc2c1=O	ZINC000065320050	569674421	/nfs/dbraw/zinc/67/44/21/569674421.db2.gz	MPXQKHAKFWXTMB-UHFFFAOYSA-N	0	0	465.551	3.894	50	30		JHEARN
C=CCn1c(=O)c2sc(N3CCCC3)nc2nc1SCC(=O)Nc1cc(F)ccc1F	ZINC000065320191	569674665	/nfs/dbraw/zinc/67/46/65/569674665.db2.gz	WCDQRSCWBPKVPN-UHFFFAOYSA-N	0	0	463.535	3.648	50	30		JHEARN
C=CCN(Cc1ccc(Cl)s1)C(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN21	ZINC000065493320	569675598	/nfs/dbraw/zinc/67/55/98/569675598.db2.gz	QXHRQLKUNFYBAM-UHFFFAOYSA-N	0	0	453.998	3.841	50	30		JHEARN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000035333703	569680984	/nfs/dbraw/zinc/68/09/84/569680984.db2.gz	LBYIMTCVYKHFHC-YHBQJITHSA-N	0	0	488.562	3.504	50	30		JHEARN
CC(C=Cc1ccc(N(C)C)cc1)=NNC(=N)S[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O	ZINC000096544388	569740819	/nfs/dbraw/zinc/74/08/19/569740819.db2.gz	ICCULZDABRKLJG-LQWDYULOSA-N	0	0	453.543	3.870	50	30		JHEARN
COC(=O)C1=C(Nc2ccc(OC)c(OC)c2)SC(=Cc2ccc(OC)cc2OC)C1=O	ZINC000036257570	569758963	/nfs/dbraw/zinc/75/89/63/569758963.db2.gz	VFPVKFASBUFMFO-VXLYETTFSA-N	0	0	457.504	3.875	50	30		JHEARN
COC(=O)c1ccccc1NC1=CC(=NS(=O)(=O)c2cccs2)c2ccccc2C1=O	ZINC000100460117	569761723	/nfs/dbraw/zinc/76/17/23/569761723.db2.gz	SQTXZQUPJDPRBX-HKOYGPOVSA-N	0	0	452.513	3.905	50	30		JHEARN
C#CCOC[C@@H](O)CN(CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1	ZINC000036346263	569769447	/nfs/dbraw/zinc/76/94/47/569769447.db2.gz	TXXGTFTYEMINBE-QHCPKHFHSA-N	0	0	467.541	3.571	50	30		JHEARN
C/C(=N\S(=O)(=O)c1ccc(C)cc1)N1CCN(S(=O)(=O)c2ccccc2)[C@H]1c1ccccc1	ZINC000100834903	569771966	/nfs/dbraw/zinc/77/19/66/569771966.db2.gz	HGTLIOQXGDYNPD-HYXMKVMVSA-N	0	0	483.615	3.807	50	30		JHEARN
C=CCn1c2ccc(S(C)(=O)=O)cc2s/c1=N\C(=O)c1ccc(Br)s1	ZINC000100874492	569773568	/nfs/dbraw/zinc/77/35/68/569773568.db2.gz	XJXZGRKWYZOKEL-VLGSPTGOSA-N	0	0	457.396	3.857	50	30		JHEARN
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(Br)c2)cc1	ZINC000101101110	569782639	/nfs/dbraw/zinc/78/26/39/569782639.db2.gz	RYQHDCVQCUFCBR-HOGKFDNTSA-N	0	0	499.405	3.902	50	30		JHEARN
O=C(CC1S/C(=N/S(=O)(=O)c2ccccc2)N(c2ccccc2)C1=O)Nc1ccccc1	ZINC000101219077	569787316	/nfs/dbraw/zinc/78/73/16/569787316.db2.gz	VUFIRTLDCFMFPL-XUKXGFMLSA-N	0	0	465.556	3.909	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@@H]2c1ccc(C)o1	ZINC000101251493	569788034	/nfs/dbraw/zinc/78/80/34/569788034.db2.gz	IAAXTLLNCKFQBI-WIRXAFICSA-N	0	0	479.529	3.823	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OC)cc2)cc1	ZINC000101287596	569789405	/nfs/dbraw/zinc/78/94/05/569789405.db2.gz	XBEMRECGYOQODU-NXLSWJSLSA-N	0	0	473.529	3.969	50	30		JHEARN
COc1ccc(-c2cc3c4nnc(SCC(=O)Nc5cccc(C#N)c5)n4ccn3n2)cc1	ZINC000038487012	569801702	/nfs/dbraw/zinc/80/17/02/569801702.db2.gz	VLVBEPSXWPWHPT-UHFFFAOYSA-N	0	0	455.503	3.655	50	30		JHEARN
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1	ZINC000102169917	569810572	/nfs/dbraw/zinc/81/05/72/569810572.db2.gz	BDVVJEXBHXLGLM-SBXHHDGASA-N	0	0	482.552	3.614	50	30		JHEARN
N#CCN(Cc1ccccc1)C(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1	ZINC000040156112	569820989	/nfs/dbraw/zinc/82/09/89/569820989.db2.gz	NLFGENUHAOAAJR-UHFFFAOYSA-N	0	0	453.951	3.984	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1Cl)c1ccc(F)cc1	ZINC000102871804	569825992	/nfs/dbraw/zinc/82/59/92/569825992.db2.gz	PYKOJVBLLUZVQU-MRJHHRETSA-N	0	0	458.917	3.623	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1Cl)c1ccc(Cl)cc1	ZINC000102931755	569828677	/nfs/dbraw/zinc/82/86/77/569828677.db2.gz	UWPSAKPRZRWPHH-YDJIHCHBSA-N	0	0	461.345	3.747	50	30		JHEARN
CC(C)CCNC(=O)CCS(=O)(=O)c1cc2c(cc1Br)CCN2C(=O)C1CC1	ZINC000040450917	569829105	/nfs/dbraw/zinc/82/91/05/569829105.db2.gz	FKAHIFUDZHVJTI-UHFFFAOYSA-N	0	0	471.417	3.915	50	30		JHEARN
CCCCCCCC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2cccc([N+](=O)[O-])c2)C(C)C)C[C@@H]1C	ZINC000102992463	569830791	/nfs/dbraw/zinc/83/07/91/569830791.db2.gz	BWCBWTVKSLUMQQ-CVDCTZTESA-N	0	0	474.602	3.769	50	30		JHEARN
C=C[C@]1(COC(=O)CC(=O)OC)C[C@@H](OCc2ccc(OC)cc2)[C@@H]1CC(=O)OC(C)(C)C	ZINC000043763408	569838473	/nfs/dbraw/zinc/83/84/73/569838473.db2.gz	JBSAQBPQNHUCSK-WZOHSFFVSA-N	0	0	462.539	3.611	50	30		JHEARN
O=C(N/C(=N/c1cccc(Br)c1)NCc1ccncc1)c1ccc2c(c1)OCO2	ZINC000045939660	569840326	/nfs/dbraw/zinc/84/03/26/569840326.db2.gz	XMGLKEITIFJRAO-UHFFFAOYSA-N	0	0	453.296	3.780	50	30		JHEARN
C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C[C@@H](O)COCC(C)C	ZINC000169677129	569868487	/nfs/dbraw/zinc/86/84/87/569868487.db2.gz	GKKPJRJKIVLCBZ-ZJSXRUAMSA-N	0	0	490.641	3.914	50	30		JHEARN
CC(C)C[C@@H](C(=O)/C=C1\NCCc2cc3c(cc21)OCCCO3)N1C(=O)c2ccccc2C1=O	ZINC000208990235	569875920	/nfs/dbraw/zinc/87/59/20/569875920.db2.gz	VTHGZUGHFTYBHI-GYZZIOIESA-N	0	0	460.530	3.615	50	30		JHEARN
COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3cccc(OCC(N)=O)c3)CC(=O)O4)C2=O)cc1	ZINC000217684709	569881021	/nfs/dbraw/zinc/88/10/21/569881021.db2.gz	JVTSJLZATPXEQF-PHZXFRFISA-N	0	0	471.465	3.617	50	30	biogenic	JHEARN
C[C@@H]1COC[C@H](C)N1CN1c2ccccc2/C(=N/c2ccc(I)cc2)C1=O	ZINC000226761017	570038379	/nfs/dbraw/zinc/03/83/79/570038379.db2.gz	GJJPPYGYWAGMIG-GTQASDIHSA-N	0	0	475.330	3.825	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccc(Cl)cc1	ZINC000239030580	570048579	/nfs/dbraw/zinc/04/85/79/570048579.db2.gz	CCEAPBNRUALIJI-ONTRVFCTSA-N	0	0	475.969	3.921	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1cccc(O)c1	ZINC000239310449	570050756	/nfs/dbraw/zinc/05/07/56/570050756.db2.gz	ILGMGWYBJLCLAI-PRPYNDMISA-N	0	0	453.535	3.881	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(N(C)C)cc1	ZINC000239412577	570051766	/nfs/dbraw/zinc/05/17/66/570051766.db2.gz	SWOQGWSKBZGDIY-VSUDMRMVSA-N	0	0	466.578	3.851	50	30		JHEARN
C=CCC[C@H](O)CN(CCOC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1	ZINC000245279093	570061327	/nfs/dbraw/zinc/06/13/27/570061327.db2.gz	BZRRATGVARTWAK-XUZZJYLKSA-N	0	0	472.651	3.837	50	30		JHEARN
Cc1cccc(Nc2nc3no[nH]c-3nc2=NN=Cc2cc3c(cc2Br)OCO3)c1C	ZINC000252604809	570085501	/nfs/dbraw/zinc/08/55/01/570085501.db2.gz	GDMMXYVKMFATRT-UHFFFAOYSA-N	0	0	482.298	4.310	50	30		JHEARN
COc1ccc(N2C(=O)C[C@@H](SC(=N)NN=C(C)C=Cc3ccc(N(C)C)cc3)C2=O)cc1	ZINC000252609829	570086079	/nfs/dbraw/zinc/08/60/79/570086079.db2.gz	HVPJMPGVPQDOKI-UMOAUMFQSA-N	0	0	465.579	3.740	50	30		JHEARN
Cc1cc(C)c(S(=O)(=O)Oc2ccccc2C=NN=C2NC(=O)[C@H](C(C)C)S2)c(C)c1	ZINC000252613925	570086385	/nfs/dbraw/zinc/08/63/85/570086385.db2.gz	JEVGBXMXFOGIBJ-IBGZPJMESA-N	0	0	459.593	3.957	50	30		JHEARN
CC(N=Nc1nc2c(c(=O)n(Cc3ccccc3)c(=O)n2C)n1Cc1ccccc1)c1ccccc1	ZINC000252630667	570089377	/nfs/dbraw/zinc/08/93/77/570089377.db2.gz	VCUZNRWYANZHJR-UHFFFAOYSA-N	0	0	478.556	3.829	50	30		JHEARN
COc1cc(OC)c(-c2noc(C(=NN)c3ccccc3)c2C(=NN)c2ccccc2)c(OC)c1	ZINC000252636686	570090007	/nfs/dbraw/zinc/09/00/07/570090007.db2.gz	XKRUDCYWWGMNGA-UHFFFAOYSA-N	0	0	471.517	3.790	50	30		JHEARN
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc(F)cc4)c(=O)n32)cc1	ZINC000252669427	570091649	/nfs/dbraw/zinc/09/16/49/570091649.db2.gz	HMRWDRMMKZWHIW-HSZRJFAPSA-N	0	0	478.545	3.502	50	30		JHEARN
CCOCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)c1=NC(=O)c1ccc(C)c(C)c1	ZINC000252676251	570093549	/nfs/dbraw/zinc/09/35/49/570093549.db2.gz	WMSYSDITURCTCZ-UHFFFAOYSA-N	0	0	469.545	3.614	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(C)o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	ZINC000252676261	570093595	/nfs/dbraw/zinc/09/35/95/570093595.db2.gz	WONPPVHNQVJAGF-HXUWFJFHSA-N	0	0	454.935	3.519	50	30		JHEARN
COc1ccc2ccccc2c1[C@H]1C(C(C)=O)=C(C)N=c2sc(=Cc3cccc(O)c3)c(=O)n21	ZINC000252676449	570093713	/nfs/dbraw/zinc/09/37/13/570093713.db2.gz	XCPRMXDOFKHCJC-RUZDIDTESA-N	0	0	470.550	3.692	50	30		JHEARN
COc1ccc2ccccc2c1[C@H]1C(C(C)=O)=C(C)N=c2sc(=Cc3ccc(O)cc3)c(=O)n21	ZINC000252677302	570093818	/nfs/dbraw/zinc/09/38/18/570093818.db2.gz	YHAWWZKDDVHZQS-RUZDIDTESA-N	0	0	470.550	3.692	50	30		JHEARN
Cc1cccn2c1nc1c(cc(C#N)c(=NC(=O)c3c(F)cccc3F)n1CCCOC(C)C)c2=O	ZINC000252677716	570094071	/nfs/dbraw/zinc/09/40/71/570094071.db2.gz	ZPDGUIXPHCVAMS-UHFFFAOYSA-N	0	0	491.498	3.664	50	30		JHEARN
CCCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@]21C	ZINC000253635246	570105472	/nfs/dbraw/zinc/10/54/72/570105472.db2.gz	DGYSDXLCLKPUBR-ZSVDUTNXSA-N	0	0	486.605	3.870	50	30		JHEARN
CCOc1cc(C#N)c(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)cc1OCC	ZINC000001421122	194117665	/nfs/dbraw/zinc/11/76/65/194117665.db2.gz	PRYKQPZCMCRGHX-UHFFFAOYSA-N	0	0	487.578	3.791	50	30		JHEARN
COc1ccccc1/C=N/n1c(N)c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21	ZINC000002420391	194160931	/nfs/dbraw/zinc/16/09/31/194160931.db2.gz	JNFDGNHYPNTPHK-ZMOGYAJESA-N	0	0	463.544	3.952	50	30		JHEARN
COc1ccc(N2CCN(c3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3C#N)CC2)cc1	ZINC000002944722	194175713	/nfs/dbraw/zinc/17/57/13/194175713.db2.gz	RLNBIGAEKRNXSV-UHFFFAOYSA-N	0	0	456.502	3.874	50	30		JHEARN
C=CCn1c(SCc2c(C(=O)OC)sc(N)c2C(=O)OC)nc2cc(Cl)ccc2c1=O	ZINC000003425895	194319859	/nfs/dbraw/zinc/31/98/59/194319859.db2.gz	ZXSBDUQRSKNVEO-UHFFFAOYSA-N	0	0	479.967	3.745	50	30		JHEARN
CCOc1cc(C#N)cc(Br)c1OC(=O)c1cccc(S(=O)(=O)N(CC)CC)c1	ZINC000003563853	194337897	/nfs/dbraw/zinc/33/78/97/194337897.db2.gz	SCMJDRKJIKZHHQ-UHFFFAOYSA-N	0	0	481.368	3.969	50	30		JHEARN
CC(=O)Nc1ccc([C@@H]2C3=C(Nc4c2c(=O)[nH]c(=O)n4Cc2ccccc2)c2ccccc2C3=O)cc1	ZINC000003646494	194348966	/nfs/dbraw/zinc/34/89/66/194348966.db2.gz	LDWFHPSVMLEEEO-JOCHJYFZSA-N	0	0	490.519	3.708	50	30		JHEARN
CCCCC(=O)O[C@]1(C(=O)CO)[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	ZINC000003882052	194366582	/nfs/dbraw/zinc/36/65/82/194366582.db2.gz	SNHRLVCMMWUAJD-SUYDQAKGSA-N	0	0	476.585	3.637	50	30	biogenic,in-man	JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@@H]2c1ccc(C)o1	ZINC000004004978	194368962	/nfs/dbraw/zinc/36/89/62/194368962.db2.gz	IAAXTLLNCKFQBI-SJODRWRQSA-N	0	0	479.529	3.823	50	30		JHEARN
C=CCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2OCC)CC1	ZINC000004082717	194375958	/nfs/dbraw/zinc/37/59/58/194375958.db2.gz	KBIMHSAFZASRKB-IBGZPJMESA-N	0	0	457.534	3.691	50	30	aggregator	JHEARN
N=C(Nc1ccc(I)cc1)C(=N)Nc1ccc(I)cc1	ZINC000004100066	194377266	/nfs/dbraw/zinc/37/72/66/194377266.db2.gz	WUADIMKFILUOGW-UHFFFAOYSA-N	0	0	490.086	3.974	50	30		JHEARN
Cc1cc(=O)n2c3ccccc3n(C[C@H](O)CNc3ccc(Br)cc3)c2c1C#N	ZINC000009118027	194540420	/nfs/dbraw/zinc/54/04/20/194540420.db2.gz	CIYBQXKCFYWTCT-QGZVFWFLSA-N	0	0	451.324	3.670	50	30		JHEARN
C=CCn1c(SCc2nc(N)nc(Nc3ccc(F)cc3)n2)nnc1[C@@H]1COc2ccccc2O1	ZINC000009603526	194806722	/nfs/dbraw/zinc/80/67/22/194806722.db2.gz	MYEQBLUZYSIFSA-SFHVURJKSA-N	0	0	492.540	3.919	50	30		JHEARN
COc1ccc(NC(=O)CCCn2c(=O)c3sccc3n(Cc3ccccc3C#N)c2=O)cc1	ZINC000009938189	195028524	/nfs/dbraw/zinc/02/85/24/195028524.db2.gz	QZXAMDVOSIWUOT-UHFFFAOYSA-N	0	0	474.542	3.572	50	30		JHEARN
C[C@H](Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)C(=O)NC1(C#N)CCCCC1	ZINC000012630920	195062965	/nfs/dbraw/zinc/06/29/65/195062965.db2.gz	NUNRAFZARCBRKS-SFHVURJKSA-N	0	0	498.605	3.792	50	30		JHEARN
C[C@@H]1CCC[C@H](C)N1C(=O)COc1ccc(C(=O)OCC(=O)Nc2sccc2C#N)cc1	ZINC000012667535	195081795	/nfs/dbraw/zinc/08/17/95/195081795.db2.gz	CBAAUUXIGOAHKL-IYBDPMFKSA-N	0	0	455.536	3.584	50	30		JHEARN
CCOc1ccc([C@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1	ZINC000012800532	195138971	/nfs/dbraw/zinc/13/89/71/195138971.db2.gz	DOJDXBMLYQROFE-XMMPIXPASA-N	0	0	467.591	3.721	50	30		JHEARN
CN(Cc1ccc(C(C)(C)C)cc1)C(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1	ZINC000012849400	195153953	/nfs/dbraw/zinc/15/39/53/195153953.db2.gz	LFQFJBBZKICTPX-UHFFFAOYSA-N	0	0	453.608	3.915	50	30		JHEARN
Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CSc2n[nH]c(-c3ccc(C)cc3)n2)c1C#N	ZINC000012879806	195167602	/nfs/dbraw/zinc/16/76/02/195167602.db2.gz	DGIIBAPLKTZGGG-GOSISDBHSA-N	0	0	450.568	3.980	50	30		JHEARN
CCc1nc(N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c(C#N)c2c1CSC(C)(C)C2	ZINC000020841135	195230038	/nfs/dbraw/zinc/23/00/38/195230038.db2.gz	XYKVPRMKRKWNPB-UHFFFAOYSA-N	0	0	470.664	3.903	50	30		JHEARN
CC(=O)Nc1cc(NC(C)=O)cc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)c1	ZINC000020853115	195231562	/nfs/dbraw/zinc/23/15/62/195231562.db2.gz	AKDPQNALCBXHFI-UHFFFAOYSA-N	0	0	468.535	3.601	50	30		JHEARN
Cc1ccc(C)c(N2CCN(C(=O)c3ccc(NC(=O)Cn4c(C)cc(C)c(C#N)c4=O)cc3)CC2)c1	ZINC000021354812	195297191	/nfs/dbraw/zinc/29/71/91/195297191.db2.gz	BOHXOKQTOINMGC-UHFFFAOYSA-N	0	0	497.599	3.555	50	30		JHEARN
CSc1ccc(CNC(=O)c2ccc(NC(=O)Cn3c(C)cc(C)c(C#N)c3=O)cc2)cc1	ZINC000021354516	195297197	/nfs/dbraw/zinc/29/71/97/195297197.db2.gz	XDXAEKRDHPBENM-UHFFFAOYSA-N	0	0	460.559	3.627	50	30		JHEARN
C=CCN(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2ccccc2N2C(=O)CC[C@]21C	ZINC000057995563	195361214	/nfs/dbraw/zinc/36/12/14/195361214.db2.gz	FQNGFRKYAFLQIR-MHZLTWQESA-N	0	0	461.562	3.989	50	30		JHEARN
CC(=O)Nc1cccc(CN2C(=O)[C@@H](Oc3cccc([N+](=O)[O-])c3)[C@H]2c2ccc(C#N)cc2)c1	ZINC000058064263	195363951	/nfs/dbraw/zinc/36/39/51/195363951.db2.gz	QJPMGFQCWBQGMC-RPWUZVMVSA-N	0	0	456.458	3.956	50	30		JHEARN
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/S(=O)(=O)c1ccccc1	ZINC000096318685	130063750	/nfs/dbraw/zinc/06/37/50/130063750.db2.gz	BIVFPLDPSWNIAH-LRWZUSMTSA-N	0	0	463.968	3.544	50	30		JHEARN
CCc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000102515238	130168638	/nfs/dbraw/zinc/16/86/38/130168638.db2.gz	LUKUZVAHHWCKLS-IUKMQXEJSA-N	0	0	478.589	3.710	50	30		JHEARN
COc1cc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2Cc2cccnc2)cc(OC)c1OC	ZINC000102540308	130195555	/nfs/dbraw/zinc/19/55/55/130195555.db2.gz	BWJCFHIJPPYJGU-YDJIHCHBSA-N	0	0	495.557	3.803	50	30		JHEARN
CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)c1	ZINC000102561786	130209357	/nfs/dbraw/zinc/20/93/57/130209357.db2.gz	MQWHTFUFDPNXFR-NXLSWJSLSA-N	0	0	472.497	3.873	50	30		JHEARN
COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)cc(OC)c1OC	ZINC000102692186	130239093	/nfs/dbraw/zinc/23/90/93/130239093.db2.gz	OGTVVIMNSXFVJT-YDJIHCHBSA-N	0	0	450.447	3.635	50	30		JHEARN
CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000102703892	130249235	/nfs/dbraw/zinc/24/92/35/130249235.db2.gz	ODQDEUZKNVUZHP-NXLSWJSLSA-N	0	0	464.562	3.538	50	30		JHEARN
COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nnc(C)s2)cc1OC	ZINC000102798496	130307085	/nfs/dbraw/zinc/30/70/85/130307085.db2.gz	VXLXDLHPHFWGLO-WOOAAIBNSA-N	0	0	451.504	3.798	50	30		JHEARN
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)cc1	ZINC000102857839	130326922	/nfs/dbraw/zinc/32/69/22/130326922.db2.gz	JZCJXFIFMDDLCD-CIKQMSCWSA-N	0	0	484.508	3.814	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1C	ZINC000102866216	130339541	/nfs/dbraw/zinc/33/95/41/130339541.db2.gz	CBZPLGVOVUTZGV-MOBKVPTQSA-N	0	0	459.458	3.929	50	30		JHEARN
COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2Cc2cccnc2)cc1	ZINC000102879672	130354659	/nfs/dbraw/zinc/35/46/59/130354659.db2.gz	QKZOCLOIGLMVJA-ZHHPLPSFSA-N	0	0	460.486	3.729	50	30		JHEARN
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(F)cc2)c1C	ZINC000102883570	130363765	/nfs/dbraw/zinc/36/37/65/130363765.db2.gz	GQAOQYMTLKHMNK-IAMBOQNYSA-N	0	0	494.523	3.656	50	30		JHEARN
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c1	ZINC000102883375	130363919	/nfs/dbraw/zinc/36/39/19/130363919.db2.gz	XPNKGINVNPBNGN-BJMTZXNMSA-N	0	0	457.910	3.958	50	30		JHEARN
COc1ccccc1[C@H]1C(C(=O)c2ccc(OC(C)C)cc2)=C(O)C(=O)N1CCCN1CCOCC1	ZINC000102891201	130372769	/nfs/dbraw/zinc/37/27/69/130372769.db2.gz	NFSXHWIROYFPFS-IUKMQXEJSA-N	0	0	494.588	3.626	50	30		JHEARN
CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCOC)cc1OCC	ZINC000102926924	130398899	/nfs/dbraw/zinc/39/88/99/130398899.db2.gz	MBMVEIFQNPHHKQ-SOIUSXPSSA-N	0	0	481.545	3.876	50	30		JHEARN
C#CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3ccc(C)cc3)n2)cc1OC	ZINC000015670107	518329781	/nfs/dbraw/zinc/32/97/81/518329781.db2.gz	MYQOLVLQCQHNPC-HXUWFJFHSA-N	0	0	480.528	3.836	50	30		JHEARN
C(=NN=c1cc(N2CCOCC2)[nH]c(N2CCOCC2)n1)c1c2ccccc2cc2ccccc21	ZINC000004119294	518377273	/nfs/dbraw/zinc/37/72/73/518377273.db2.gz	ZIBJMTUIEOATBN-TURZUDJPSA-N	0	0	468.561	3.902	50	30		JHEARN
C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(C(=O)c3ccc(N4CCCCC4)cc3)CC2)C1=O	ZINC000012156142	518602419	/nfs/dbraw/zinc/60/24/19/518602419.db2.gz	QESDCPHPFFJAON-SANMLTNESA-N	0	0	452.599	3.806	50	30		JHEARN
C=C(C)COc1ccc2nc(C)n(-c3ccc(C(=O)N4CCC(C(=O)OC)CC4)cc3)c(=O)c2c1	ZINC000020735877	518616960	/nfs/dbraw/zinc/61/69/60/518616960.db2.gz	PNEFZYWCRCJRPF-UHFFFAOYSA-N	0	0	475.545	3.674	50	30		JHEARN
C=CCN(C(=O)Cc1ccc(OC)cc1OC)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1	ZINC000013100945	518733346	/nfs/dbraw/zinc/73/33/46/518733346.db2.gz	RILYDRNMAAQITR-UHFFFAOYSA-N	0	0	472.588	3.993	50	30		JHEARN
C=CCN(C(=O)Cc1ccc2c(c1)OCCO2)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1	ZINC000009766033	518734325	/nfs/dbraw/zinc/73/43/25/518734325.db2.gz	XUBHDQQGJWWRJC-UHFFFAOYSA-N	0	0	470.572	3.747	50	30		JHEARN
C=CCN(C(=O)c1cccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)c1)c1nc2c(s1)CCCC2	ZINC000015969034	518740394	/nfs/dbraw/zinc/74/03/94/518740394.db2.gz	FRIGORQTLQRSPG-IRXDYDNUSA-N	0	0	475.636	3.653	50	30		JHEARN
C=CCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1sccc1C)C(=O)NCC	ZINC000033437457	518743858	/nfs/dbraw/zinc/74/38/58/518743858.db2.gz	RBYIDIVMUXTHPO-UHFFFAOYSA-N	0	0	459.612	3.863	50	30		JHEARN
C=CCN(CC(=O)N1CCCN(c2ccc(-c3ccccc3Cl)nn2)CC1)C(=O)CC(C)C	ZINC000036082485	518747736	/nfs/dbraw/zinc/74/77/36/518747736.db2.gz	DCXVNXQUFDDRJW-UHFFFAOYSA-N	0	0	470.017	3.896	50	30		JHEARN
C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(OC)c1)C(=O)NC(C)C	ZINC000036122394	518750867	/nfs/dbraw/zinc/75/08/67/518750867.db2.gz	HMEFFUUPGBXVGX-NRFANRHFSA-N	0	0	457.596	3.868	50	30		JHEARN
C=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2)n1Cc1ccccc1)C(=S)NCC	ZINC000036040728	518795171	/nfs/dbraw/zinc/79/51/71/518795171.db2.gz	WXRCPQSUAAXMPJ-UHFFFAOYSA-N	0	0	468.648	3.788	50	30		JHEARN
C=CCN1C(=O)N/C(=C/c2ccccc2OCc2ccc(I)cc2)C1=O	ZINC000012469085	518838370	/nfs/dbraw/zinc/83/83/70/518838370.db2.gz	KKRJOQNRXDKTPT-SFQUDFHCSA-N	0	0	460.271	3.949	50	30		JHEARN
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\S(=O)(=O)c1ccc(Cl)cc1	ZINC000011851647	518846448	/nfs/dbraw/zinc/84/64/48/518846448.db2.gz	WWUOGEQGZRGGLG-DJUDNFEDSA-N	0	0	481.958	3.683	50	30		JHEARN
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1	ZINC000016217288	518938983	/nfs/dbraw/zinc/93/89/83/518938983.db2.gz	KYDGVGTZWPMWJW-UHFFFAOYSA-N	0	0	497.548	3.584	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Br)c3)c(=O)n2[C@H]1c1ccccc1	ZINC000001795486	518970440	/nfs/dbraw/zinc/97/04/40/518970440.db2.gz	XFNPDSBOCFHJMN-PHJXOXRPSA-N	0	0	495.398	3.727	50	30		JHEARN
C=CCOC[C@@H](O)CN(CC=C)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1	ZINC000036309028	518982354	/nfs/dbraw/zinc/98/23/54/518982354.db2.gz	HOYDYUQCQOSOHD-URXFXBBRSA-N	0	0	470.635	3.613	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1	ZINC000009375017	519020090	/nfs/dbraw/zinc/02/00/90/519020090.db2.gz	WGYKGSQLMRXQGA-JOCHJYFZSA-N	0	0	483.517	3.502	50	30		JHEARN
C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCOC)c1	ZINC000009453208	519060215	/nfs/dbraw/zinc/06/02/15/519060215.db2.gz	UMSRTRAKHGRVHB-HSZRJFAPSA-N	0	0	465.502	3.637	50	30		JHEARN
C=CCSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)ccc2OC)s1	ZINC000009583903	519091333	/nfs/dbraw/zinc/09/13/33/519091333.db2.gz	XPZYUOITNWRCFZ-UHFFFAOYSA-N	0	0	488.616	3.829	50	30		JHEARN
C=CCc1cc(/C=C2/SC(=S)N(NC(=O)c3ccc(OC)cc3)C2=O)cc(OC)c1OC	ZINC000009233011	519123664	/nfs/dbraw/zinc/12/36/64/519123664.db2.gz	ZJANICDNNSGZCK-CPNJWEJPSA-N	0	0	470.572	3.987	50	30		JHEARN
C=CCn1c(C)cc(C(=O)COC(=O)C(=Cc2ccco2)n2nnnc2-c2ccccc2)c1C	ZINC000033478969	519169665	/nfs/dbraw/zinc/16/96/65/519169665.db2.gz	JOYLSHOINIMAQW-PXLXIMEGSA-N	0	0	457.490	3.962	50	30		JHEARN
C=CCn1c(CC(=O)Nc2ccc(C)c(C)c2)nnc1SCc1nc2ccccc2c(=O)[nH]1	ZINC000009263657	519174002	/nfs/dbraw/zinc/17/40/02/519174002.db2.gz	LQXCPORTYFIFSJ-UHFFFAOYSA-N	0	0	460.563	3.791	50	30		JHEARN
C=CCn1c(CN(C[C@H]2CCCO2)C(=O)c2cccs2)cnc1S(=O)(=O)Cc1ccccc1	ZINC000036031254	519180808	/nfs/dbraw/zinc/18/08/08/519180808.db2.gz	YOHHJWGXMUDNGK-OAQYLSRUSA-N	0	0	485.631	3.926	50	30		JHEARN
C=CCn1c(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)nnc1-c1ccc(OC)cc1	ZINC000009526191	519202316	/nfs/dbraw/zinc/20/23/16/519202316.db2.gz	QMCWSSXVSRSFGV-UHFFFAOYSA-N	0	0	467.570	3.720	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2OC)nc2sc(CC)cc2c1=O	ZINC000009545827	519220198	/nfs/dbraw/zinc/22/01/98/519220198.db2.gz	QXQLVRZQICGHIE-UHFFFAOYSA-N	0	0	460.537	3.854	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)nnc1-c1ccc(Cl)cc1	ZINC000009699306	519220535	/nfs/dbraw/zinc/22/05/35/519220535.db2.gz	WJLPVUFSFHFKQS-UHFFFAOYSA-N	0	0	468.970	3.706	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)nnc1-c1ccc(C(C)(C)C)cc1	ZINC000009643215	519223016	/nfs/dbraw/zinc/22/30/16/519223016.db2.gz	CDBRTNIDWFDHAN-UHFFFAOYSA-N	0	0	485.635	3.807	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2ccccc2C(=O)NC2CC2)nnc1[C@H]1COc2ccccc2O1	ZINC000009831827	519224215	/nfs/dbraw/zinc/22/42/15/519224215.db2.gz	BOFASPZPFDNDBW-OAQYLSRUSA-N	0	0	491.573	3.600	50	30		JHEARN
C=CCn1c(SCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2CCC)nc2ccccc2c1=O	ZINC000021261152	519246608	/nfs/dbraw/zinc/24/66/08/519246608.db2.gz	OAJPTGJTVXOTHJ-UHFFFAOYSA-N	0	0	497.646	3.885	50	30		JHEARN
C=CCn1c2ccccc2n(Cc2ccc(C(=O)NCc3ccccc3OCC)cc2)c(=O)c1=O	ZINC000033272779	519266428	/nfs/dbraw/zinc/26/64/28/519266428.db2.gz	XUUQTDYNNDZYER-UHFFFAOYSA-N	0	0	469.541	3.726	50	30		JHEARN
CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1N1CCCCC1	ZINC000020444871	519447603	/nfs/dbraw/zinc/44/76/03/519447603.db2.gz	HLMXENIDJCPOGL-IOGQSSPCSA-N	0	0	456.033	3.588	50	30		JHEARN
CC(C)N(C(=O)COC(=O)c1cccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)c1)C(C)C	ZINC000009540668	519556472	/nfs/dbraw/zinc/55/64/72/519556472.db2.gz	PWZIGGBTLXZHQI-UHFFFAOYSA-N	0	0	492.601	3.815	50	30		JHEARN
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N([C@@H]3CCS(=O)(=O)C3)[C@@H]2c2cccc(F)c2)cc1	ZINC000011913803	519762309	/nfs/dbraw/zinc/76/23/09/519762309.db2.gz	NWQSEGWNJIEKEZ-DENIHFKCSA-N	0	0	487.549	3.626	50	30		JHEARN
CCCC1(CCC)NC(=O)N(CC(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)C1=O	ZINC000016685338	519888912	/nfs/dbraw/zinc/88/89/12/519888912.db2.gz	QKXQLFYEYFXIDX-UHFFFAOYSA-N	0	0	472.596	3.531	50	30		JHEARN
CCCCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C)c(Br)c1	ZINC000011907266	519921877	/nfs/dbraw/zinc/92/18/77/519921877.db2.gz	LVBBEEKBSCHSJG-SKOAFDGASA-N	0	0	459.431	3.939	50	30		JHEARN
CC1(C)CC2=C(C(=O)C1)[C@](NC(=O)CCc1ccccc1)(C(F)(F)F)C(=O)N2C[C@@H]1CCCO1	ZINC000012384419	520290888	/nfs/dbraw/zinc/29/08/88/520290888.db2.gz	MDDNKXFBKAPIEZ-BXKMTCNYSA-N	0	0	478.511	3.701	50	30		JHEARN
CCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N\c3ccc(C(=O)OC)cc3)S2)cc1	ZINC000006500781	520396568	/nfs/dbraw/zinc/39/65/68/520396568.db2.gz	KGVCOLBTJYGJPA-UOVSXWEZSA-N	0	0	455.536	3.852	50	30		JHEARN
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3cccc(Cl)c3)C2)[C@]12c1ccccc1NC2=O	ZINC000012412761	520531274	/nfs/dbraw/zinc/53/12/74/520531274.db2.gz	YLPBOKVDGCPPPI-HWRSSNJWSA-N	0	0	464.905	3.694	50	30		JHEARN
CCO[P@]1(=O)N=C(NC2=NC(C(F)(F)F)(C(F)(F)F)N=C(CC)O2)N(C)C1(C)C	ZINC000001884100	520588801	/nfs/dbraw/zinc/58/88/01/520588801.db2.gz	BENSDSDDRCIBDI-LJAQVGFWSA-N	0	0	451.308	3.859	50	30		JHEARN
CCCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(F)cc1)=C(O)C(=O)N2CCCOC	ZINC000009556790	520601213	/nfs/dbraw/zinc/60/12/13/520601213.db2.gz	RAQCHDMQWPCWMO-AREMUKBSSA-N	0	0	466.509	3.741	50	30		JHEARN
CCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2OCC)CC1	ZINC000006150920	520645389	/nfs/dbraw/zinc/64/53/89/520645389.db2.gz	NOVMQZJYVBLAFG-FQEVSTJZSA-N	0	0	472.593	3.879	50	30		JHEARN
CCOC(=O)CSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc([N+](=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N2	ZINC000008636928	520811177	/nfs/dbraw/zinc/81/11/77/520811177.db2.gz	MLDNMRXYEHOUBI-KRWDZBQOSA-N	0	0	484.534	3.534	50	30		JHEARN
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)cc1	ZINC000009242491	520857890	/nfs/dbraw/zinc/85/78/90/520857890.db2.gz	KOUPHHAGCNPZMM-XMMPIXPASA-N	0	0	479.577	3.561	50	30		JHEARN
CCC(=O)N(c1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@@H]2CCCO2)s1)C1CC1	ZINC000024510397	521091541	/nfs/dbraw/zinc/09/15/41/521091541.db2.gz	XKMRAQVRZXXMAM-INIZCTEOSA-N	0	0	488.639	3.643	50	30		JHEARN
CCOc1ccc([C@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2Cc2cccnc2)cc1	ZINC000009361182	521265521	/nfs/dbraw/zinc/26/55/21/521265521.db2.gz	HFQLCCMYTSPOKO-QHCPKHFHSA-N	0	0	489.528	3.990	50	30		JHEARN
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)C1(c2ccc3c(c2)OCCO3)CCCC1	ZINC000016167790	521610334	/nfs/dbraw/zinc/61/03/34/521610334.db2.gz	PSPSZJQJDZZDBR-UHFFFAOYSA-N	0	0	456.520	3.705	50	30		JHEARN
COc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OC(=O)c1cccc(Br)c1	ZINC000002521199	521989953	/nfs/dbraw/zinc/98/99/53/521989953.db2.gz	KQBHBFXZTQCNGN-OEAKJJBVSA-N	0	0	489.347	3.989	50	30		JHEARN
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)cc1	ZINC000015837076	522163579	/nfs/dbraw/zinc/16/35/79/522163579.db2.gz	BQVOOZGVXSZEQJ-UPCLLVRISA-N	0	0	484.508	3.970	50	30		JHEARN
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)cc1	ZINC000009357504	522164637	/nfs/dbraw/zinc/16/46/37/522164637.db2.gz	QTEBVIYJGKZROL-JOCHJYFZSA-N	0	0	475.453	3.616	50	30		JHEARN
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2cccnc2)cc1	ZINC000016731272	522170719	/nfs/dbraw/zinc/17/07/19/522170719.db2.gz	YQBKCLXUQQMYOP-QFIPXVFZSA-N	0	0	476.460	3.794	50	30		JHEARN
COC(=O)c1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccco2)cc1	ZINC000009428316	522172308	/nfs/dbraw/zinc/17/23/08/522172308.db2.gz	SCMIGXUTDRSEHK-FQEVSTJZSA-N	0	0	462.414	3.753	50	30		JHEARN
CN(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)cc1	ZINC000009464705	522249309	/nfs/dbraw/zinc/24/93/09/522249309.db2.gz	NYHPVRHNAIQLPX-DEOSSOPVSA-N	0	0	471.513	3.697	50	30		JHEARN
CNc1ccc(C(=O)c2ccccc2C(=O)O[C@@H](C)C(=O)NC2(C#N)CCCCC2)cc1[N+](=O)[O-]	ZINC000009469788	522601033	/nfs/dbraw/zinc/60/10/33/522601033.db2.gz	CQEOWYIVROFYGO-INIZCTEOSA-N	0	0	478.505	3.755	50	30		JHEARN
COc1cc(NC(=O)c2ccco2)c(C(=O)OCC(=O)N(CCC#N)c2ccc(F)cc2)cc1OC	ZINC000011287968	522728386	/nfs/dbraw/zinc/72/83/86/522728386.db2.gz	ZBTDXMUTJUYQLZ-UHFFFAOYSA-N	0	0	495.463	3.792	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	ZINC000022611868	522880823	/nfs/dbraw/zinc/88/08/23/522880823.db2.gz	NZPHKKVBAAJIFK-WNSKOXEYSA-N	0	0	462.458	3.858	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@H]1c1cc(OC)ccc1OC	ZINC000019857963	522885467	/nfs/dbraw/zinc/88/54/67/522885467.db2.gz	AYEJPDFKNCGRBC-URZJWIJPSA-N	0	0	497.569	3.699	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@H]1c1cccc(F)c1	ZINC000019857970	522885702	/nfs/dbraw/zinc/88/57/02/522885702.db2.gz	NTZSCVBZMHMKHB-UIAACRFSSA-N	0	0	455.507	3.821	50	30		JHEARN
COc1cc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O	ZINC000001453844	522954341	/nfs/dbraw/zinc/95/43/41/522954341.db2.gz	ASHXLUYWXGRTBW-VLIAUNLRSA-N	0	0	492.366	3.853	50	30		JHEARN
COc1cc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2C)cc(OC)c1OC	ZINC000011915265	522954423	/nfs/dbraw/zinc/95/44/23/522954423.db2.gz	SDWVPZUIDPWADX-NRFANRHFSA-N	0	0	455.507	3.955	50	30		JHEARN
COc1cc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC	ZINC000016426564	522956007	/nfs/dbraw/zinc/95/60/07/522956007.db2.gz	SIKFGSXPSHZSBH-PBHICJAKSA-N	0	0	452.463	3.625	50	30		JHEARN
COc1cc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccccc3[N+](=O)[O-])C2)cc(OC)c1OC	ZINC000018198234	522959294	/nfs/dbraw/zinc/95/92/94/522959294.db2.gz	NZUGWOAZITVTLX-DMZKTXOQSA-N	0	0	477.477	3.628	50	30		JHEARN
COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3nonc3N)c2C#N)cc1	ZINC000012370995	523085969	/nfs/dbraw/zinc/08/59/69/523085969.db2.gz	NSSBOPIOADDMCC-UHFFFAOYSA-N	0	0	458.503	3.992	50	30		JHEARN
COc1ccc(-n2c(SCC(=O)N(C)CCC#N)nc3sc4c(c3c2=O)CCCS4)cc1	ZINC000012946486	523320461	/nfs/dbraw/zinc/32/04/61/523320461.db2.gz	WVZBBVHWJSXRCF-UHFFFAOYSA-N	0	0	486.644	3.958	50	30		JHEARN
COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(-c5cccc(C)n5)c4ncn3n2)cc1OC	ZINC000009061290	523452335	/nfs/dbraw/zinc/45/23/35/523452335.db2.gz	LWVFVBOCARKMSE-KKMKTNMSSA-N	0	0	471.521	3.956	50	30		JHEARN
COc1ccc(/C=N/n2c([O-])nc3c4cc(Cl)ccc4[nH]c3c2=O)cc1C[NH+]1CCCC1	ZINC000020264703	523455194	/nfs/dbraw/zinc/45/51/94/523455194.db2.gz	FDCPSIIGRRAQJR-BRJLIKDPSA-N	0	0	451.914	3.723	50	30		JHEARN
COc1ccc(C(=O)Cc2nc3ccc(C(=O)NCc4cc(OC)ccc4OC)cc3[nH]c2=O)cc1	ZINC000020156518	523545260	/nfs/dbraw/zinc/54/52/60/523545260.db2.gz	LCWYZTMDJXLYPW-UCQKPKSFSA-N	0	0	487.512	3.773	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1	ZINC000006136554	523566515	/nfs/dbraw/zinc/56/65/15/523566515.db2.gz	LSPGZAJUPCGFDG-HSZRJFAPSA-N	0	0	460.486	3.886	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCc1ccccc1)[C@@H]2c1ccc2c(c1)OCO2	ZINC000020363713	523667338	/nfs/dbraw/zinc/66/73/38/523667338.db2.gz	GMJARVMPYSEEPE-LIAVLPADSA-N	0	0	489.524	3.772	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCc1ccc(OC)cc1)[C@@H]2c1ccc(C)o1	ZINC000004014250	523667815	/nfs/dbraw/zinc/66/78/15/523667815.db2.gz	TVFJNTPTSSVBRO-QIAKTKIMSA-N	0	0	479.529	3.953	50	30		JHEARN
COc1ccc(C(=O)NC2=N/C(=C(/C(C)=O)C(=O)OC(C)(C)C)c3ccccc32)cc1OC	ZINC000001889237	523683789	/nfs/dbraw/zinc/68/37/89/523683789.db2.gz	YQJVRDGTAUWNOX-MRCUWXFGSA-N	0	0	450.491	3.536	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1cccc(OC)c1OC	ZINC000009210794	523792561	/nfs/dbraw/zinc/79/25/61/523792561.db2.gz	YUTUHDSAKCAFEM-JOCHJYFZSA-N	0	0	469.534	3.963	50	30		JHEARN
COc1ccc(C2=NN(C(=O)CN3CCN(Cc4ccc(C#N)cc4)CC3)[C@@H](c3ccco3)C2)cc1	ZINC000022798999	523877180	/nfs/dbraw/zinc/87/71/80/523877180.db2.gz	BIOGAYKFROJQTH-AREMUKBSSA-N	0	0	483.572	3.655	50	30		JHEARN
COC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)cc2)c1C	ZINC000009375204	524020870	/nfs/dbraw/zinc/02/08/70/524020870.db2.gz	DNRRRLYTTCUHQA-QFIPXVFZSA-N	0	0	475.501	3.600	50	30		JHEARN
COc1cccc([C@H]2C(C(=O)c3ccc(OC(C)C)c(F)c3)=C(O)C(=O)N2CCN2CCOCC2)c1	ZINC000009110496	524172074	/nfs/dbraw/zinc/17/20/74/524172074.db2.gz	LOCRGLFLEYZWRZ-DEOSSOPVSA-N	0	0	498.551	3.532	50	30		JHEARN
C[C@@H]1CCCN(c2ccc(C(=O)OCC(=O)N(CCC#N)c3ccccc3)cc2[N+](=O)[O-])C1	ZINC000009562975	524245748	/nfs/dbraw/zinc/24/57/48/524245748.db2.gz	YMFSQFMXTPAWSR-GOSISDBHSA-N	0	0	450.495	3.935	50	30		JHEARN
COc1ccc(NC(=NS(=O)(=O)c2ccc(C)cc2)Nc2nc(C)cc(C)n2)cc1OC	ZINC000012407451	524377367	/nfs/dbraw/zinc/37/73/67/524377367.db2.gz	YAACFUKSVMMFCX-UHFFFAOYSA-N	0	0	455.540	3.688	50	30		JHEARN
Cc1cc(C)n(CC(=O)Nc2ccccc2C(=O)NCc2ccccc2C(F)(F)F)c(=O)c1C#N	ZINC000033048846	524512766	/nfs/dbraw/zinc/51/27/66/524512766.db2.gz	ZBPPFQAZMKSWCH-UHFFFAOYSA-N	0	0	482.462	3.924	50	30		JHEARN
Cc1cccc(NC(=S)N/N=C\c2cn(C)c3ccc(S(=O)(=O)N4CCCCC4)cc23)c1	ZINC000020183316	524666606	/nfs/dbraw/zinc/66/66/06/524666606.db2.gz	LFZZLLQZIGQPIF-IWIPYMOSSA-N	0	0	469.636	3.982	50	30		JHEARN
Cc1cccc(OCC(=O)N2CCN(CC(=O)Nc3nnc(-c4ccccc4C)s3)CC2)c1	ZINC000021704512	524715117	/nfs/dbraw/zinc/71/51/17/524715117.db2.gz	UFOWRJLMPIXVTP-UHFFFAOYSA-N	0	0	465.579	3.633	50	30		JHEARN
COc1ccc(OC)c([C@@H]2C3C(=O)C[C@H](c4cc(OC)c(OC)c(OC)c4)CC3=Nc3ncnn32)c1	ZINC000018198236	524891873	/nfs/dbraw/zinc/89/18/73/524891873.db2.gz	OEBZKNYURFOXKH-JBEBIEQOSA-N	0	0	492.532	3.737	50	30		JHEARN
COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccncc2)cc1	ZINC000009358953	525221131	/nfs/dbraw/zinc/22/11/31/525221131.db2.gz	MQKRSEJXYIBQHD-HSZRJFAPSA-N	0	0	458.470	3.640	50	30		JHEARN
COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2C[C@H]2CCCO2)c(OC)c1	ZINC000016741631	525222984	/nfs/dbraw/zinc/22/29/84/525222984.db2.gz	ZQYFALOTDQCFPJ-OFJJYEOVSA-N	0	0	479.529	3.785	50	30		JHEARN
COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc1	ZINC000015924930	525390180	/nfs/dbraw/zinc/39/01/80/525390180.db2.gz	RAZSEGIFXYCEOW-OSPHWJPCSA-N	0	0	473.529	3.884	50	30		JHEARN
Cc1c(C)n(Cc2ccco2)c(NC(=O)CN2CCN(c3cc(C)nc(C(C)C)n3)CC2)c1C#N	ZINC000035388272	525684949	/nfs/dbraw/zinc/68/49/49/525684949.db2.gz	NWFQOUWCXRUPGS-UHFFFAOYSA-N	0	0	475.597	3.600	50	30		JHEARN
Cc1nn(Cc2ccc(C)cc2)c(C)c1/C=C/C(=O)OCC(=O)N(CCC#N)Cc1ccco1	ZINC000014640631	526289783	/nfs/dbraw/zinc/28/97/83/526289783.db2.gz	ZCFMQEYWQXMDFA-VAWYXSNFSA-N	0	0	460.534	3.949	50	30		JHEARN
N#CCCN(C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)c1ccccc1	ZINC000003226821	526450571	/nfs/dbraw/zinc/45/05/71/526450571.db2.gz	SUEOJXWOJSOGPD-UHFFFAOYSA-N	0	0	489.553	3.542	50	30		JHEARN
N#CCCNC(=O)COC(=O)c1c2c(nc3ccccc31)/C(=C/c1ccc3c(c1)OCO3)CC2	ZINC000009986966	526461843	/nfs/dbraw/zinc/46/18/43/526461843.db2.gz	AMWNAUKEKUUVTF-SFQUDFHCSA-N	0	0	455.470	3.637	50	30		JHEARN
N#CCSc1ccccc1NC(=O)COC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1	ZINC000009128886	526478743	/nfs/dbraw/zinc/47/87/43/526478743.db2.gz	QHCXJKWEIRKSFH-UHFFFAOYSA-N	0	0	471.966	3.990	50	30		JHEARN
N#Cc1ccc(CN2CCN(CC(=O)Nc3ccccc3C(=O)Nc3ccccc3)CC2)cc1	ZINC000022789389	526615545	/nfs/dbraw/zinc/61/55/45/526615545.db2.gz	PYZADSNXJVSNLT-UHFFFAOYSA-N	0	0	453.546	3.567	50	30		JHEARN
N#Cc1cccc(S(=O)(=O)N2CCC[C@H](c3nnc(C(=O)Nc4cccc(Cl)c4)s3)C2)c1	ZINC000046124615	526730544	/nfs/dbraw/zinc/73/05/44/526730544.db2.gz	CLQBDXUYPKFNKI-HNNXBMFYSA-N	0	0	487.994	3.884	50	30		JHEARN
O=C(c1cccs1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Br)cc1	ZINC000009302190	526831926	/nfs/dbraw/zinc/83/19/26/526831926.db2.gz	QJDYGSBHDAAGKT-IBGZPJMESA-N	0	0	491.407	3.811	50	30		JHEARN
O=C(COC(=O)CCc1c[nH]c2ccccc12)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1	ZINC000009613040	526907702	/nfs/dbraw/zinc/90/77/02/526907702.db2.gz	MQHHOUZQGMWLPC-UHFFFAOYSA-N	0	0	496.589	3.533	50	30		JHEARN
Cc1nc2c(C)cccn2c1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccc(Cl)cc1	ZINC000009333912	527091377	/nfs/dbraw/zinc/09/13/77/527091377.db2.gz	WDJPGTJMENHYAR-FQEVSTJZSA-N	0	0	452.942	3.744	50	30		JHEARN
O=S(=O)(/N=C(/NS(=O)(=O)c1cccc2ccccc21)c1ccccc1)c1ccccc1	ZINC000006229107	527157225	/nfs/dbraw/zinc/15/72/25/527157225.db2.gz	DBELARAPFCEPBI-UHFFFAOYSA-N	0	0	450.541	3.954	50	30		JHEARN
O=C(Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1)c1cccc(OC[C@@H]2CCCO2)c1	ZINC000022612802	527253259	/nfs/dbraw/zinc/25/32/59/527253259.db2.gz	UUVGPVRHAGJRQW-NRFANRHFSA-N	0	0	471.579	3.748	50	30		JHEARN
O=C(Nc1nnc(/N=C/c2cccs2)s1)c1ccc(S(=O)(=O)N2CCCCC2)cc1	ZINC000001950966	527532060	/nfs/dbraw/zinc/53/20/60/527532060.db2.gz	MAMRYVXIKVIJQR-DEDYPNTBSA-N	0	0	461.594	3.777	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccnc1)c1ccc(Br)cc1	ZINC000012468848	527671848	/nfs/dbraw/zinc/67/18/48/527671848.db2.gz	PDHWJMRHOCAVFZ-IBGZPJMESA-N	0	0	467.323	3.709	50	30		JHEARN
CCCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC	ZINC000102527717	535284257	/nfs/dbraw/zinc/28/42/57/535284257.db2.gz	JCJWPJVDTUSIOJ-MOBKVPTQSA-N	0	0	465.506	3.786	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1cc(OC)ccc1OC	ZINC000102553638	536854244	/nfs/dbraw/zinc/85/42/44/536854244.db2.gz	MSRLVKDTZNEBBQ-HOGKFDNTSA-N	0	0	455.507	3.559	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(OC)cc1OC	ZINC000102558295	536855200	/nfs/dbraw/zinc/85/52/00/536855200.db2.gz	RHWLAMBDBRBRSN-HOGKFDNTSA-N	0	0	455.507	3.559	50	30		JHEARN
CCOc1c(Br)cc(/C=N/NS(=O)(=O)c2ccccc2)cc1Br	ZINC000000657943	553737109	/nfs/dbraw/zinc/73/71/09/553737109.db2.gz	ICROCCLVEXCDEE-VCHYOVAHSA-N	0	0	462.163	3.923	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc2c(c1)OCO2	ZINC000000709623	553765655	/nfs/dbraw/zinc/76/56/55/553765655.db2.gz	ZACANYVGOMUDRH-CRICUBBOSA-N	0	0	477.513	3.967	50	30		JHEARN
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(I)c1	ZINC000000711258	553766665	/nfs/dbraw/zinc/76/66/65/553766665.db2.gz	MSDWJPJHZHLFLD-OAHLLOKOSA-N	0	0	467.303	3.782	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nc2sc(C)c(C)c2c1=O	ZINC000000711295	553766751	/nfs/dbraw/zinc/76/67/51/553766751.db2.gz	WQVINPRKJXWYMM-UHFFFAOYSA-N	0	0	495.630	3.789	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc2c(cc1Br)OCO2	ZINC000000797890	553783167	/nfs/dbraw/zinc/78/31/67/553783167.db2.gz	RQUDCOIAWXKGLN-GOSISDBHSA-N	0	0	454.276	3.919	50	30		JHEARN
C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1	ZINC000001064383	553903397	/nfs/dbraw/zinc/90/33/97/553903397.db2.gz	CBVWCGUBSGWGNV-UHFFFAOYSA-N	0	0	469.523	3.999	50	30		JHEARN
C=CCn1c2ccccc2c2nnc(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)nc21	ZINC000001074101	553904223	/nfs/dbraw/zinc/90/42/23/553904223.db2.gz	VBHIXQFRSBPODE-UHFFFAOYSA-N	0	0	462.554	3.746	50	30		JHEARN
C=CCn1c(=O)c2c(-c3ccc(Cl)cc3)csc2nc1SCC(=O)N1CCOCC1	ZINC000001100417	553907762	/nfs/dbraw/zinc/90/77/62/553907762.db2.gz	IXIIJCZRWJSJPE-UHFFFAOYSA-N	0	0	461.996	3.915	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000001120344	553911234	/nfs/dbraw/zinc/91/12/34/553911234.db2.gz	UZZDFVAIAWIZHM-TZIWHRDSSA-N	0	0	452.463	3.751	50	30		JHEARN
CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2cc(OC)c(O)c(OC)c2)C1=O	ZINC000001138610	553915590	/nfs/dbraw/zinc/91/55/90/553915590.db2.gz	JZBMBKNHMQGWKG-LDADJPATSA-N	0	0	457.504	3.962	50	30		JHEARN
COc1cc(/C=N/N2CC(=O)N3[C@H](c4ccccc4)c4[nH]c5ccccc5c4C[C@H]3C2=O)ccc1O	ZINC000002107143	554047037	/nfs/dbraw/zinc/04/70/37/554047037.db2.gz	QMJFEILZNAYXQM-AOLKQZTDSA-N	0	0	480.524	3.601	50	30	biogenic	JHEARN
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc2c(c1)OCO2	ZINC000002185667	554082674	/nfs/dbraw/zinc/08/26/74/554082674.db2.gz	ITPPLBYMCKMSOS-DFBJGRDBSA-N	0	0	461.514	3.967	50	30		JHEARN
C=CCN1C(=O)/C(=C/c2c(NCCCOC(C)C)nc3ccc(C)cn3c2=O)SC1=S	ZINC000002248973	554113197	/nfs/dbraw/zinc/11/31/97/554113197.db2.gz	VUTXNBNKCHDSQX-ATVHPVEESA-N	0	0	458.609	3.617	50	30		JHEARN
COc1ccc(/C=N/n2cnc3c4cc(F)ccc4[nH]c3c2=O)cc1CN1C(=O)c2ccccc2C1=O	ZINC000002261264	554122058	/nfs/dbraw/zinc/12/20/58/554122058.db2.gz	PPJZFGTUHJSJNA-PNQUVVCRSA-N	0	0	495.470	3.704	50	30		JHEARN
CC[C@@H](C)NC(=O)c1c(N)n(/N=C/c2cc(OC)c(OC)c(OC)c2)c2nc3ccccc3nc21	ZINC000002265065	554124617	/nfs/dbraw/zinc/12/46/17/554124617.db2.gz	FJZXETOKIDFGFI-HWDKICEFSA-N	0	0	476.537	3.603	50	30		JHEARN
COc1cccc(/C=N/n2c(N)c(C(=O)NCCCOC(C)C)c3nc4ccccc4nc32)c1	ZINC000002382819	554176162	/nfs/dbraw/zinc/17/61/62/554176162.db2.gz	BAQCVEXNRMDYBP-RWPZCVJISA-N	0	0	460.538	3.602	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1cc(Br)ccc1OC	ZINC000002502879	554229940	/nfs/dbraw/zinc/22/99/40/554229940.db2.gz	KLIXRZXFZJRVIH-QGZVFWFLSA-N	0	0	451.342	3.837	50	30		JHEARN
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1-n1c(N)c(C#N)c2nc3ccccc3nc21	ZINC000002655171	554271140	/nfs/dbraw/zinc/27/11/40/554271140.db2.gz	FGOOLAWLBVVCOL-UHFFFAOYSA-N	0	0	476.562	3.601	50	30		JHEARN
N#Cc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc2Cl)c1	ZINC000002726174	554312425	/nfs/dbraw/zinc/31/24/25/554312425.db2.gz	BVQPRGUGZZDXLZ-UHFFFAOYSA-N	0	0	480.977	3.975	50	30		JHEARN
Cc1nn(CSc2nnc(C)n2/N=C/c2cc(Br)cs2)c(C)c1[N+](=O)[O-]	ZINC000002733190	554317499	/nfs/dbraw/zinc/31/74/99/554317499.db2.gz	OTEMGBOSSWFXBI-FZSIALSZSA-N	0	0	456.351	3.764	50	30		JHEARN
COc1ccc(/C=N/n2c(C)nnc2C)cc1COc1ccc(I)cc1	ZINC000002789908	554346091	/nfs/dbraw/zinc/34/60/91/554346091.db2.gz	UHVDQBIPQQHVSY-SRZZPIQSSA-N	0	0	462.291	3.969	50	30		JHEARN
CCOc1cc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)ccc1OC(C)=O	ZINC000005225798	554487613	/nfs/dbraw/zinc/48/76/13/554487613.db2.gz	ZPMCYQPDXGRAFB-UUOWRZLLSA-N	0	0	469.534	3.701	50	30	biogenic	JHEARN
Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2F)c1	ZINC000006143474	554509211	/nfs/dbraw/zinc/50/92/11/554509211.db2.gz	LLPVGYRJYDKQTC-HSZRJFAPSA-N	0	0	452.526	3.743	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(O)c(OC)c1	ZINC000006498870	554546987	/nfs/dbraw/zinc/54/69/87/554546987.db2.gz	DXRRKMXJKUHOAX-QFIPXVFZSA-N	0	0	455.507	3.803	50	30		JHEARN
CCCOc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N\c3ccc(C(=O)OC)cc3)S2)cc1	ZINC000006500817	554547203	/nfs/dbraw/zinc/54/72/03/554547203.db2.gz	KGVCOLBTJYGJPA-ZSMQMEODSA-N	0	0	455.536	3.852	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cc(OC)c(OC)c(OC)c1	ZINC000008383923	554567385	/nfs/dbraw/zinc/56/73/85/554567385.db2.gz	UOICDYGANCZNMU-CMJOXMDJSA-N	0	0	497.544	3.651	50	30		JHEARN
CCC[C@H]1S/C(=N/N=C/c2cc(C)ccc2OS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)NC1=O	ZINC000008387250	554570249	/nfs/dbraw/zinc/57/02/49/554570249.db2.gz	HNPAAFFCJYLONK-VVJWVBNBSA-N	0	0	490.563	3.701	50	30		JHEARN
C[C@H](NC(=O)c1cccs1)c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1C	ZINC000008442107	554591628	/nfs/dbraw/zinc/59/16/28/554591628.db2.gz	YQLHEGNFLJYBQC-LBPRGKRZSA-N	0	0	486.648	3.910	50	30		JHEARN
COc1cccc(NC(=O)C(C#N)=c2sc(=Cc3ccc([N+](=O)[O-])cc3)c(=O)n2-c2ccccc2)c1	ZINC000008741953	554644637	/nfs/dbraw/zinc/64/46/37/554644637.db2.gz	RJVTZHXDQXBISN-RPBGBGCUSA-N	0	0	498.520	3.607	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1	ZINC000008743821	554646638	/nfs/dbraw/zinc/64/66/38/554646638.db2.gz	FWRJABIOEXAZKK-HSZRJFAPSA-N	0	0	461.518	3.959	50	30		JHEARN
C=CCN1C(=O)N(c2cccc(Cl)c2)C(=O)[C@@H]1CC(=O)Nc1ccc(C(=O)OCC)cc1	ZINC000008773788	554673236	/nfs/dbraw/zinc/67/32/36/554673236.db2.gz	JCESOPNLTFFRPT-IBGZPJMESA-N	0	0	455.898	3.869	50	30		JHEARN
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2F)cc1	ZINC000008779117	554675990	/nfs/dbraw/zinc/67/59/90/554675990.db2.gz	OYCBWBRVDPZGOB-HSZRJFAPSA-N	0	0	468.525	3.523	50	30		JHEARN
CC(=O)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](OC(C)=O)C[C@@]21C	ZINC000008789609	554682155	/nfs/dbraw/zinc/68/21/55/554682155.db2.gz	UXIOOFFEDDGBOZ-FCBHJEQDSA-N	0	0	460.542	3.922	50	30	biogenic	JHEARN
C[C@H](NC(=O)/C(C#N)=c1\s/c(=C/C=C/c2ccccc2)c(=O)n1-c1ccccc1)c1ccccc1	ZINC000008828084	554718137	/nfs/dbraw/zinc/71/81/37/554718137.db2.gz	QXPNXQDMDAUDLO-SNHPYSTOSA-N	0	0	477.589	3.945	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC	ZINC000008836263	554736178	/nfs/dbraw/zinc/73/61/78/554736178.db2.gz	VTTFRRYCNJJGOT-XMMPIXPASA-N	0	0	491.544	3.968	50	30		JHEARN
Fc1ccc(CN=Nc2nc(Nc3cccc(Br)c3)nc(N3CCOCC3)n2)cc1	ZINC000008872733	554769555	/nfs/dbraw/zinc/76/95/55/554769555.db2.gz	LPCWHLZKUDTLCC-YDZHTSKRSA-N	0	0	472.322	3.799	50	30		JHEARN
C=CCSc1ncc(Cl)c(C(=O)N(Cc2ccc(C)cc2)[C@@H]2CCS(=O)(=O)C2)n1	ZINC000008917379	554812386	/nfs/dbraw/zinc/81/23/86/554812386.db2.gz	NQNSMZZZJJPTAA-MRXNPFEDSA-N	0	0	452.001	3.546	50	30		JHEARN
N#Cc1ccccc1Sc1ccccc1C(=O)N(C[C@@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1	ZINC000009349439	555116614	/nfs/dbraw/zinc/11/66/14/555116614.db2.gz	QNOURADDPYBXGZ-MOPGFXCFSA-N	0	0	456.589	3.518	50	30		JHEARN
C[C@@H]1CCc2c(C#N)c(NC(=O)CN3C(=O)N[C@@](C)(CCc4ccccc4)C3=O)sc2C1	ZINC000013141444	555338789	/nfs/dbraw/zinc/33/87/89/555338789.db2.gz	OUQIMXFJXUINCO-MYYSRTQBSA-N	0	0	450.564	3.626	50	30		JHEARN
CN(C(=O)c1ccccc1C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C#N)C1CCCCC1	ZINC000009545986	555339577	/nfs/dbraw/zinc/33/95/77/555339577.db2.gz	ILHPHFWBCZPOGR-UHFFFAOYSA-N	0	0	464.478	3.667	50	30		JHEARN
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(C(=O)OC)ccc3n2CC)cc1	ZINC000013163030	555360722	/nfs/dbraw/zinc/36/07/22/555360722.db2.gz	QOQZDLGNFDZPGI-IZHYLOQSSA-N	0	0	499.614	3.613	50	30		JHEARN
N#Cc1ccc(OCC(=O)OCC(=O)Nc2ccc(Br)cc2Br)cc1	ZINC000009562248	555362512	/nfs/dbraw/zinc/36/25/12/555362512.db2.gz	OBPFPRVTXFZMBD-UHFFFAOYSA-N	0	0	468.101	3.644	50	30		JHEARN
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccc(O)cc3)ccc2O1	ZINC000013282766	555370888	/nfs/dbraw/zinc/37/08/88/555370888.db2.gz	FZJJGHPHYXHDRU-MWTRTKDXSA-N	0	0	459.502	3.581	50	30		JHEARN
CCCCN(CCCC)C(=O)CN1CCN(c2nc(CC)c3c(c2C#N)CC(C)(C)OC3)CC1	ZINC000009577332	555375511	/nfs/dbraw/zinc/37/55/11/555375511.db2.gz	TTZICOJFZWWRCA-UHFFFAOYSA-N	0	0	469.674	3.918	50	30		JHEARN
Cc1c(C)n(Cc2ccccc2)c(NC(=O)CSc2nnc(-c3cccnc3)n2C)c1C#N	ZINC000009748930	555480538	/nfs/dbraw/zinc/48/05/38/555480538.db2.gz	HKAUQKRANNBPNO-UHFFFAOYSA-N	0	0	457.563	3.946	50	30		JHEARN
C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)N2CCCC2)c1	ZINC000013521997	555486228	/nfs/dbraw/zinc/48/62/28/555486228.db2.gz	GXKPEIZMTGOSFC-UHFFFAOYSA-N	0	0	492.981	3.509	50	30		JHEARN
COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)c1	ZINC000013570419	555508852	/nfs/dbraw/zinc/50/88/52/555508852.db2.gz	ZIZKKXIZPUEVOS-QHCPKHFHSA-N	0	0	458.470	3.640	50	30		JHEARN
Cc1ccc(S(=O)(=O)N2CCN(c3nc(C(C)C)c4c(c3C#N)CC(C)(C)OC4)CC2)cc1	ZINC000019860453	555519852	/nfs/dbraw/zinc/51/98/52/555519852.db2.gz	KQNMBDWOMRGVQA-UHFFFAOYSA-N	0	0	468.623	3.747	50	30	aggregator	JHEARN
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(F)cc1	ZINC000013685136	555578801	/nfs/dbraw/zinc/57/88/01/555578801.db2.gz	BYCUNBGGUCMIRF-NRFANRHFSA-N	0	0	453.445	3.839	50	30		JHEARN
Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CSc2nnc(-c3ccncc3)n2C2CC2)c1C#N	ZINC000010026989	555599613	/nfs/dbraw/zinc/59/96/13/555599613.db2.gz	LFQSQAXQQXJNRE-LJQANCHMSA-N	0	0	477.594	3.875	50	30		JHEARN
Cc1ccc(S(=O)(=O)NC(=Nc2nc3ccccc3o2)NS(=O)(=O)c2ccc(C)cc2)cc1	ZINC000013779062	555618103	/nfs/dbraw/zinc/61/81/03/555618103.db2.gz	GQNQVIBDSJLYSQ-UHFFFAOYSA-N	0	0	484.559	3.580	50	30		JHEARN
COc1ccc(CCN2C(=O)/C(=C\c3nc(C#N)c(N4C[C@@H](C)O[C@@H](C)C4)o3)SC2=S)cc1	ZINC000013787222	555619394	/nfs/dbraw/zinc/61/93/94/555619394.db2.gz	BZCRIQGIHFITBK-RQKAQPNHSA-N	0	0	484.603	3.612	50	30		JHEARN
CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1OC	ZINC000013914429	555646373	/nfs/dbraw/zinc/64/63/73/555646373.db2.gz	GXSCKAWVBFTYLL-GOSISDBHSA-N	0	0	450.329	3.997	50	30		JHEARN
Cc1ccccc1Nc1nc(N=NCc2cc(Br)ccc2O)nc(N2CCOCC2)n1	ZINC000013940717	555651831	/nfs/dbraw/zinc/65/18/31/555651831.db2.gz	LLZUEUCYVRPEMO-YDZHTSKRSA-N	0	0	484.358	3.674	50	30		JHEARN
C=CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000020166934	555677725	/nfs/dbraw/zinc/67/77/25/555677725.db2.gz	PGVXWXCHPGZBKI-JOCHJYFZSA-N	0	0	468.575	3.614	50	30		JHEARN
CCOc1cccc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)c1	ZINC000020177790	555683511	/nfs/dbraw/zinc/68/35/11/555683511.db2.gz	OUUXMPZGTPJTOU-ZAOYMGCJSA-N	0	0	487.618	3.995	50	30		JHEARN
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CC2(CCCC2)c2cc3c(cc2[C@@H]1C)OCCO3	ZINC000010371430	555700021	/nfs/dbraw/zinc/70/00/21/555700021.db2.gz	SIOVYEZLFGHVAI-SFHVURJKSA-N	0	0	461.562	3.982	50	30		JHEARN
C=CCn1cc(C(=O)NC2CCCCCC2)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21	ZINC000020240479	555735545	/nfs/dbraw/zinc/73/55/45/555735545.db2.gz	ILZLCVOMTHMWJI-UHFFFAOYSA-N	0	0	459.612	3.671	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	ZINC000020263645	555745790	/nfs/dbraw/zinc/74/57/90/555745790.db2.gz	VFIKSNSNCKGIGQ-RUZDIDTESA-N	0	0	494.588	3.703	50	30		JHEARN
C=CCOc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1	ZINC000020264871	555747235	/nfs/dbraw/zinc/74/72/35/555747235.db2.gz	LWXDPJHFLUSJNY-QHCPKHFHSA-N	0	0	482.964	3.815	50	30		JHEARN
COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)CC2)cc1	ZINC000011131868	555762463	/nfs/dbraw/zinc/76/24/63/555762463.db2.gz	ALYPHLXNMUMAPJ-HNNXBMFYSA-N	0	0	473.620	3.793	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(C(C)(C)C)cc2)c([O-])c1	ZINC000020309629	555766974	/nfs/dbraw/zinc/76/69/74/555766974.db2.gz	BWWPLEKPHNABMH-QFIPXVFZSA-N	0	0	452.551	3.838	50	30		JHEARN
CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2[O-])[C@H]1c1ccc(Cl)cc1	ZINC000020310179	555768164	/nfs/dbraw/zinc/76/81/64/555768164.db2.gz	GQCJUGYVSNZERE-OAQYLSRUSA-N	0	0	458.942	3.974	50	30		JHEARN
CCCOc1cccc([C@@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)c1	ZINC000020310412	555768805	/nfs/dbraw/zinc/76/88/05/555768805.db2.gz	JJOGSPWNKWDTSE-RUZDIDTESA-N	0	0	494.588	3.790	50	30		JHEARN
CN(C)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3CCC(Cc4ccccc4)CC3)o2)cc1	ZINC000012421007	555978204	/nfs/dbraw/zinc/97/82/04/555978204.db2.gz	MHVDVLPFUQKONT-UHFFFAOYSA-N	0	0	450.564	3.923	50	30		JHEARN
COc1ccc(-c2cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)ON=C(C)C)n2)cc1OC	ZINC000012845336	556117486	/nfs/dbraw/zinc/11/74/86/556117486.db2.gz	BPTLDRITIXTFOP-UHFFFAOYSA-N	0	0	489.472	3.673	50	30		JHEARN
C=CCN(CC(=O)NCCc1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1	ZINC000024035859	556117709	/nfs/dbraw/zinc/11/77/09/556117709.db2.gz	ZBHUTXDODYJJPK-UHFFFAOYSA-N	0	0	490.931	3.903	50	30		JHEARN
C=CCn1c(-c2ccc(OC)cc2)nn(CN(CCCC)[C@H]2CCS(=O)(=O)C2)c1=S	ZINC000012884391	556123956	/nfs/dbraw/zinc/12/39/56/556123956.db2.gz	WJXBAHCODZJIDO-SFHVURJKSA-N	0	0	450.630	3.522	50	30		JHEARN
N#Cc1ccc(-n2c(=O)c3ccccc3nc2SCC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)cc1	ZINC000024719892	556147115	/nfs/dbraw/zinc/14/71/15/556147115.db2.gz	TXKYOSRHTRLVJD-UHFFFAOYSA-N	0	0	483.553	3.796	50	30		JHEARN
N#Cc1ccc(OC[C@H](O)CN(c2nc3ccccc3s2)S(=O)(=O)c2ccccc2)cc1	ZINC000024829603	556157437	/nfs/dbraw/zinc/15/74/37/556157437.db2.gz	SKSIRJAVVMQZSC-GOSISDBHSA-N	0	0	465.556	3.803	50	30		JHEARN
O=C(NC=NOCc1ccc([N+](=O)[O-])cc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1	ZINC000012957789	556162249	/nfs/dbraw/zinc/16/22/49/556162249.db2.gz	VYQSDKZJECGFFX-UHFFFAOYSA-N	0	0	486.838	3.654	50	30		JHEARN
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N[C@@H](c2ccc(Cl)cc2)C2CC2)CC1	ZINC000012989381	556183161	/nfs/dbraw/zinc/18/31/61/556183161.db2.gz	BDEAMFODCSZWOW-JOCHJYFZSA-N	0	0	457.983	3.880	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1cccc(OC)c1OC	ZINC000017147338	556226641	/nfs/dbraw/zinc/22/66/41/556226641.db2.gz	IJFUGBLSFXUZRO-OAQYLSRUSA-N	0	0	455.507	3.636	50	30		JHEARN
Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)cc2)cc1	ZINC000013038131	556235088	/nfs/dbraw/zinc/23/50/88/556235088.db2.gz	FBZZKGNIMNFLOO-UHFFFAOYSA-N	0	0	488.613	3.650	50	30		JHEARN
C=CCOC(=O)c1sc(NC(=O)CN(C)Cc2cccc(C#N)c2)c(C(=O)OCC)c1C	ZINC000026324969	556252434	/nfs/dbraw/zinc/25/24/34/556252434.db2.gz	LORGHNAWKRKOFK-UHFFFAOYSA-N	0	0	455.536	3.518	50	30		JHEARN
COc1ccccc1-n1c(S[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)nnc1N1CCCCC1	ZINC000026614128	556258130	/nfs/dbraw/zinc/25/81/30/556258130.db2.gz	DPGHDDAKOZMKKO-HXOBKFHXSA-N	0	0	456.616	3.801	50	30		JHEARN
C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(OC)c([N+](=O)[O-])c1	ZINC000027018003	556269652	/nfs/dbraw/zinc/26/96/52/556269652.db2.gz	URPOGFGLCFWOSC-HSZRJFAPSA-N	0	0	489.488	3.813	50	30		JHEARN
COC(=O)C(C(=O)CSc1nnc(COc2ccc(Cl)cc2)n1C)=C1Nc2ccccc2N1	ZINC000013074988	556276149	/nfs/dbraw/zinc/27/61/49/556276149.db2.gz	GSMGIMPBPFIHAX-UHFFFAOYSA-N	0	0	485.953	3.631	50	30		JHEARN
COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@H]3c3ccc(Cl)cc3)C2)cc1OC	ZINC000018196993	556303764	/nfs/dbraw/zinc/30/37/64/556303764.db2.gz	AQFDESNXCRDLET-QKKBWIMNSA-N	0	0	451.914	3.947	50	30		JHEARN
COc1ccc(OC)c([C@@H]2C3C(=O)C[C@H](c4ccc(OC)c(OC)c4)CC3=Nc3ncnn32)c1	ZINC000018198059	556304682	/nfs/dbraw/zinc/30/46/82/556304682.db2.gz	RNOAOOOAKNHSEN-OYLFLEFRSA-N	0	0	462.506	3.728	50	30		JHEARN
COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@@H]3c3ccccc3Cl)C2)cc1OC	ZINC000018198968	556306175	/nfs/dbraw/zinc/30/61/75/556306175.db2.gz	VHBYNTIBSVBZTO-YEJXKQKISA-N	0	0	451.914	3.947	50	30		JHEARN
O=c1[nH]c(=O)c2c([nH]1)NC1=C(C(=O)C[C@@H](c3ccco3)C1)[C@@H]2c1ccc(F)c(Br)c1	ZINC000018200357	556307981	/nfs/dbraw/zinc/30/79/81/556307981.db2.gz	QIVRHMLHKLUXGZ-QFYYESIMSA-N	0	0	472.270	3.516	50	30		JHEARN
Cc1cc(=O)c(C(=O)OCC(=O)Nc2ccccc2SCC#N)nn1-c1ccc(Cl)cc1	ZINC000018525742	556322568	/nfs/dbraw/zinc/32/25/68/556322568.db2.gz	IHFRIKHZEDSDJD-UHFFFAOYSA-N	0	0	468.922	3.606	50	30		JHEARN
COCCCn1c(SCC(=O)[C@H](C#N)c2nc(C)cs2)nnc1-c1ccc(OC)c(OC)c1	ZINC000019314514	556340087	/nfs/dbraw/zinc/34/00/87/556340087.db2.gz	FWXXUXTXXRNRKZ-INIZCTEOSA-N	0	0	487.607	3.732	50	30		JHEARN
N#Cc1c(N)nc(SCC(=O)c2cc3ccccc3oc2=O)c(C#N)c1-c1ccc(O)cc1	ZINC000019337699	556342971	/nfs/dbraw/zinc/34/29/71/556342971.db2.gz	QCEBTNCIJSQMHT-UHFFFAOYSA-N	0	0	454.467	3.861	50	30		JHEARN
CCCCCCCCCn1c(SCC(=O)Nc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000029747264	556356146	/nfs/dbraw/zinc/35/61/46/556356146.db2.gz	ICQNINDSEWVOFZ-UHFFFAOYSA-N	0	0	457.600	3.905	50	30	biogenic	JHEARN
C=CCN[C@@H]1SC=C(c2ccc(OC)cc2)N1NC(=O)COc1ccc(Br)cc1	ZINC000019799005	556376070	/nfs/dbraw/zinc/37/60/70/556376070.db2.gz	PXIIYBBOPOHBLS-NRFANRHFSA-N	0	0	476.396	3.974	50	30		JHEARN
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)C2=C(CC(C)(C)CC2=O)N1	ZINC000019830739	556397637	/nfs/dbraw/zinc/39/76/37/556397637.db2.gz	GKJAAXSCIOUHHG-RCDICMHDSA-N	0	0	484.505	3.650	50	30	biogenic	JHEARN
N#Cc1cccnc1N1CC[NH+]([C@H](C(=O)[O-])c2c[nH]c3cc(OCc4ccccc4)ccc32)CC1	ZINC000032095763	556415651	/nfs/dbraw/zinc/41/56/51/556415651.db2.gz	ALMAPBNTAWPSNF-VWLOTQADSA-N	0	0	467.529	3.961	50	30		JHEARN
COc1ccc(/C=N\NS(=O)(=O)c2ccc(F)cc2)cc1COc1cc(F)ccc1[N+](=O)[O-]	ZINC000032573569	556445290	/nfs/dbraw/zinc/44/52/90/556445290.db2.gz	WBULCWSSFSCNJT-MSXFZWOLSA-N	0	0	477.445	3.773	50	30		JHEARN
CCOc1cc(C#N)cc(Br)c1OCC(=O)Nc1ccc2c(c1)CCN2C(C)=O	ZINC000032710698	556473021	/nfs/dbraw/zinc/47/30/21/556473021.db2.gz	XHPFDVPYEBEYRW-UHFFFAOYSA-N	0	0	458.312	3.646	50	30		JHEARN
O=C(CN1CCN(C(=O)NCC#Cc2ccccc2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1	ZINC000032802884	556497414	/nfs/dbraw/zinc/49/74/14/556497414.db2.gz	OMFYYWFFLFCHOM-UHFFFAOYSA-N	0	0	478.902	3.676	50	30		JHEARN
COc1cc(OC)c(N2C[C@H](C(=O)OCc3cn4ccccc4c3C#N)CC2=O)cc1Cl	ZINC000032898801	556526300	/nfs/dbraw/zinc/52/63/00/556526300.db2.gz	WPLVJFQOIMJJDT-CQSZACIVSA-N	0	0	453.882	3.578	50	30		JHEARN
N#Cc1c(COC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cn2ccccc12	ZINC000032899357	556527026	/nfs/dbraw/zinc/52/70/26/556527026.db2.gz	FDKYWMIABXFMJH-INIZCTEOSA-N	0	0	457.939	3.608	50	30		JHEARN
CC1(C)CC2=C(C(=O)C1)[C@@](NC(=O)c1ccc(F)cc1)(C(F)(F)F)C(=O)N2Cc1cccnc1	ZINC000008666640	562948824	/nfs/dbraw/zinc/94/88/24/562948824.db2.gz	BYDUPCPCXXJEEO-QHCPKHFHSA-N	0	0	475.442	3.937	50	30		JHEARN
C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NCCC)c1	ZINC000008690437	562953834	/nfs/dbraw/zinc/95/38/34/562953834.db2.gz	DIQNZGBWAVZDFM-UHFFFAOYSA-N	0	0	484.496	3.770	50	30		JHEARN
C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1	ZINC000008450537	569590823	/nfs/dbraw/zinc/59/08/23/569590823.db2.gz	NZTUMOGAXIXJLS-OQKWZONESA-N	0	0	463.559	3.637	50	30		JHEARN
COc1cc(NC(=NC(=O)c2cccc(N(C)C)c2)NCc2c(C)nn(C)c2C)cc(OC)c1	ZINC000032972303	569604242	/nfs/dbraw/zinc/60/42/42/569604242.db2.gz	VCOLGKIOUFROTB-UHFFFAOYSA-N	0	0	464.570	3.518	50	30		JHEARN
COC(=O)c1cccc(NC(=NC(=O)c2cccc(Cl)c2)NCc2c(C)nn(C)c2C)c1	ZINC000032972353	569604268	/nfs/dbraw/zinc/60/42/68/569604268.db2.gz	WISQTQGOIBQAOL-UHFFFAOYSA-N	0	0	453.930	3.875	50	30		JHEARN
Cc1nn(C)c(C)c1CCNC(=NC(=O)c1cc(C)cc(C)c1)Nc1ccc2c(c1)OCCO2	ZINC000032973836	569605228	/nfs/dbraw/zinc/60/52/28/569605228.db2.gz	ZJIZUTBAIDKDHE-UHFFFAOYSA-N	0	0	461.566	3.866	50	30		JHEARN
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(Cl)c1	ZINC000033834260	569635895	/nfs/dbraw/zinc/63/58/95/569635895.db2.gz	UMSQTXBRICKMLL-CFSSXQINSA-N	0	0	461.942	3.533	50	30		JHEARN
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(Cl)cc1	ZINC000033834333	569636086	/nfs/dbraw/zinc/63/60/86/569636086.db2.gz	JUULWXUDZUFCFW-MMACOIQUSA-N	0	0	475.969	3.923	50	30		JHEARN
Cc1ccc(Cl)cc1N1CCN(CCCN2CC(=O)C(c3nc4ccccc4s3)=C2N)CC1	ZINC000064838200	569637078	/nfs/dbraw/zinc/63/70/78/569637078.db2.gz	JSZAKXKVXODDOD-UHFFFAOYSA-N	0	0	482.053	3.982	50	30		JHEARN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000034854317	569667255	/nfs/dbraw/zinc/66/72/55/569667255.db2.gz	ZAZVCFATRGNQGW-CFSSXQINSA-N	0	0	488.562	3.504	50	30		JHEARN
COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)OC	ZINC000095537788	569726129	/nfs/dbraw/zinc/72/61/29/569726129.db2.gz	HJMVOOGDJCOYSL-UHFFFAOYSA-N	0	0	468.137	3.780	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nc2nc(N(CC)CC)sc2c1=O	ZINC000065320061	569674426	/nfs/dbraw/zinc/67/44/26/569674426.db2.gz	BCHYZIMYCQVCRP-UHFFFAOYSA-N	0	0	459.597	3.625	50	30		JHEARN
C=CCn1c(=O)c2sc(N3CCCC3)nc2nc1SCC(=O)Nc1ccc(F)cc1F	ZINC000065320187	569674670	/nfs/dbraw/zinc/67/46/70/569674670.db2.gz	SVCZJCPMMLAYCN-UHFFFAOYSA-N	0	0	463.535	3.648	50	30		JHEARN
C=CCNC(=O)CN1CCN(C(=O)c2ccc(OCc3ccc(Cl)cc3Cl)c(OC)c2)CC1	ZINC000035343898	569681464	/nfs/dbraw/zinc/68/14/64/569681464.db2.gz	HOCKXYNXSQMVBS-UHFFFAOYSA-N	0	0	492.403	3.641	50	30		JHEARN
CCc1ccc(Oc2nc3ccccc3n3c2nn(CC(=O)Nc2ccc(C#N)cc2)c3=O)cc1	ZINC000035424904	569693344	/nfs/dbraw/zinc/69/33/44/569693344.db2.gz	CHYORBKNWRUBBV-UHFFFAOYSA-N	0	0	464.485	3.909	50	30		JHEARN
CN(CC(=O)Nc1cc2[nH]c(=O)[nH]c2cc1Br)Cc1ccccc1N1CCCC1	ZINC000082110643	569708087	/nfs/dbraw/zinc/70/80/87/569708087.db2.gz	YUAGRCBAHDQFDD-UHFFFAOYSA-N	0	0	458.360	3.939	50	30		JHEARN
N#Cc1cccc(NC(=O)c2sccc2S(=O)(=O)N2CCN(c3ccccc3F)CC2)c1	ZINC000085643667	569711888	/nfs/dbraw/zinc/71/18/88/569711888.db2.gz	VXVHNKMMPUIXRB-UHFFFAOYSA-N	0	0	470.551	3.522	50	30		JHEARN
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(OC)c2OC)c1	ZINC000085945443	569716694	/nfs/dbraw/zinc/71/66/94/569716694.db2.gz	UPQHQPGDOCHKLG-JOCHJYFZSA-N	0	0	477.517	3.578	50	30		JHEARN
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@]12c1cccc3c1N(C2=O)C(C)(C)C=C3C	ZINC000095115714	569721891	/nfs/dbraw/zinc/72/18/91/569721891.db2.gz	UGQFSBVUPCJIKI-MHZLTWQESA-N	0	0	462.546	3.873	50	30		JHEARN
COc1ccc(OC)c([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)c1	ZINC000095351790	569722749	/nfs/dbraw/zinc/72/27/49/569722749.db2.gz	NVYJPDMSHWWYKR-HXUWFJFHSA-N	0	0	453.520	3.630	50	30		JHEARN
CCCCc1nc(N2CCN(CC(=O)NCc3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2	ZINC000095474451	569723956	/nfs/dbraw/zinc/72/39/56/569723956.db2.gz	YUFQRTTYCFTKOD-UHFFFAOYSA-N	0	0	475.637	3.586	50	30		JHEARN
CCc1nc(CC#N)nc(N2CCN(C(=O)NC(C)C)CC2)c1Cc1cccc(C(F)(F)F)c1	ZINC000095538631	569726197	/nfs/dbraw/zinc/72/61/97/569726197.db2.gz	YTIPXVGPYKWJGF-UHFFFAOYSA-N	0	0	474.531	3.955	50	30		JHEARN
CCCCCCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2NCCO)SC1=S	ZINC000095927184	569730454	/nfs/dbraw/zinc/73/04/54/569730454.db2.gz	YNJOATHBFXMTKG-VKAVYKQESA-N	0	0	460.625	3.579	50	30		JHEARN
Cc1nn(CCO)c(C)c1/C=C1/CC(C#N)(c2ccccc2)C/C(=C/c2c(C)nn(CCO)c2C)C1=O	ZINC000096133904	569736334	/nfs/dbraw/zinc/73/63/34/569736334.db2.gz	KDABCOGTKCNCNL-YBOYZMIGSA-N	0	0	499.615	3.589	50	30		JHEARN
CCOC(=O)CCN1C/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)C1	ZINC000097296536	569744818	/nfs/dbraw/zinc/74/48/18/569744818.db2.gz	RRRBAHMLURRZAB-YZLQMOBTSA-N	0	0	465.462	3.808	50	30		JHEARN
O=C1CC(c2ccco2)CC(=O)C1=CN[C@@H]1CCCC[C@H]1NC=C1C(=O)CC(c2ccco2)CC1=O	ZINC000100131533	569753418	/nfs/dbraw/zinc/75/34/18/569753418.db2.gz	NZTNHFQZVGXRPL-ODMAOCJESA-N	0	0	490.556	3.862	50	30		JHEARN
CCOC(=O)c1ccc(/N=C2/S[C@@H](C(=O)Nc3ccc(C(=O)OCC)cc3)CC(=O)N2C)cc1	ZINC000100216584	569755633	/nfs/dbraw/zinc/75/56/33/569755633.db2.gz	QKZAEYUDNYPISY-AMSVNNNPSA-N	0	0	483.546	3.630	50	30		JHEARN
C=CCNC(=O)[C@H](NC(=O)c1cccc(C)c1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1	ZINC000036212121	569757120	/nfs/dbraw/zinc/75/71/20/569757120.db2.gz	ZKHYXRIUENDCHU-JOCHJYFZSA-N	0	0	453.970	3.601	50	30		JHEARN
COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc2c(cc1Br)OCO2	ZINC000100495985	569762454	/nfs/dbraw/zinc/76/24/54/569762454.db2.gz	KAYSRIRJOPZUIT-FQEVSTJZSA-N	0	0	492.366	3.971	50	30		JHEARN
C=CCn1c(=O)/c(=C2/Sc3ccccc3N2C)s/c1=C1\SC(=S)N(c2ccccc2)C1=O	ZINC000100500040	569762689	/nfs/dbraw/zinc/76/26/89/569762689.db2.gz	VHNABJDLWLLRSW-SVJWQLCWSA-N	0	0	495.676	3.577	50	30		JHEARN
CCCCCCCCn1c(SCC(=O)OCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000100692783	569766979	/nfs/dbraw/zinc/76/69/79/569766979.db2.gz	VKGASJJMYJSBBN-UHFFFAOYSA-N	0	0	458.584	3.619	50	30		JHEARN
C#CCOC[C@H](O)CN(CCOC)Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccccc1F	ZINC000036346572	569770019	/nfs/dbraw/zinc/77/00/19/569770019.db2.gz	CWAZHSYOKQRCPS-JOCHJYFZSA-N	0	0	485.531	3.710	50	30		JHEARN
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cccc(OC)c3n2CC)cc1	ZINC000100820311	569770960	/nfs/dbraw/zinc/77/09/60/569770960.db2.gz	ZQNDZSAZBNPCNF-VHXPQNKSSA-N	0	0	471.604	3.835	50	30		JHEARN
C/C(=N\S(=O)(=O)c1ccc(C)cc1)N1CCN(S(=O)(=O)c2ccccc2)[C@@H]1c1ccccc1	ZINC000100834899	569771895	/nfs/dbraw/zinc/77/18/95/569771895.db2.gz	HGTLIOQXGDYNPD-HADLPLECSA-N	0	0	483.615	3.807	50	30		JHEARN
Cc1ccc(N2/C(=N\C(=O)c3ccc(Br)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000100879773	569774096	/nfs/dbraw/zinc/77/40/96/569774096.db2.gz	JPGIZRDFORGMQJ-OOADYSHXSA-N	0	0	465.394	3.673	50	30		JHEARN
C=CCn1c2ccc3ccccc3c2s/c1=N\C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	ZINC000100909613	569775087	/nfs/dbraw/zinc/77/50/87/569775087.db2.gz	BTMZNBJHXFOFNE-QPLCGJKRSA-N	0	0	493.610	3.804	50	30		JHEARN
CCCCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)c(C)c1	ZINC000100937302	569776669	/nfs/dbraw/zinc/77/66/69/569776669.db2.gz	AVTPZBWDDXFYFL-VXAPJYQHSA-N	0	0	459.431	3.939	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccnc1)c1ccc(Br)cc1	ZINC000101062547	569780777	/nfs/dbraw/zinc/78/07/77/569780777.db2.gz	RWHPVKPSPACSEH-LFVOPCPISA-N	0	0	467.323	3.553	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000101286998	569789362	/nfs/dbraw/zinc/78/93/62/569789362.db2.gz	QUDAUEQBQGEGNM-ZHHPLPSFSA-N	0	0	488.500	3.868	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cc(OC)ccc1OC	ZINC000102009673	569809084	/nfs/dbraw/zinc/80/90/84/569809084.db2.gz	KDURLVCWLAKEBY-ZQQNNKCXSA-N	0	0	483.561	3.803	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC3CC3)N2[C@H]1c1ccccc1OC	ZINC000102745994	569819918	/nfs/dbraw/zinc/81/99/18/569819918.db2.gz	GEHRFSJOFUFJPE-QFIPXVFZSA-N	0	0	453.564	3.916	50	30		JHEARN
CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCOC)c1	ZINC000102928635	569827402	/nfs/dbraw/zinc/82/74/02/569827402.db2.gz	UHCQXMXNRLBZGV-FIMCBBJJSA-N	0	0	451.519	3.867	50	30		JHEARN
CCCCCCCCc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)s1	ZINC000103014123	569831730	/nfs/dbraw/zinc/83/17/30/569831730.db2.gz	MRRBZAFNYZETIS-UHFFFAOYSA-N	0	0	465.645	3.876	50	30		JHEARN
CSCC[C@@H](NC(=O)c1ccco1)C(=O)OCC(=O)/C=C1/N(C)c2ccccc2C1(C)C	ZINC000103123192	569832996	/nfs/dbraw/zinc/83/29/96/569832996.db2.gz	OOTGHOGFVUMOOH-ALDSOSFCSA-N	0	0	456.564	3.555	50	30		JHEARN
Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@H](C)O[C@@H](C)C2)cc1C	ZINC000103928530	569839418	/nfs/dbraw/zinc/83/94/18/569839418.db2.gz	VMDPAZZHRVIKEL-NPPFBWRTSA-N	0	0	450.564	3.899	50	30		JHEARN
COc1ccc(OC)c([C@@H]2c3c(=O)[nH]c(=O)n(Cc4ccccc4)c3NC3=C2C(=O)CC(C)(C)C3)c1	ZINC000044974019	569839814	/nfs/dbraw/zinc/83/98/14/569839814.db2.gz	OVBKTXYRDRRGBY-QFIPXVFZSA-N	0	0	487.556	3.803	50	30		JHEARN
COc1ccc(C(=O)N=C(NCc2ccncc2)Nc2cc(OC)c(OC)c(OC)c2)cc1OC	ZINC000045940461	569840439	/nfs/dbraw/zinc/84/04/39/569840439.db2.gz	AADVEKLXUVWXDH-UHFFFAOYSA-N	0	0	480.521	3.523	50	30		JHEARN
COc1ccc(NC(=NC(=O)c2cc(OC)c(OC)c(OC)c2)NCc2ccncc2)cc1OC	ZINC000045940232	569840445	/nfs/dbraw/zinc/84/04/45/569840445.db2.gz	OGOPTNCFVFUGFC-UHFFFAOYSA-N	0	0	480.521	3.523	50	30		JHEARN
COc1ccc(C)cc1NC(=NC(=O)c1ccc(C(C)(C)C)cc1)NCCN1CCOCC1	ZINC000046134956	569845126	/nfs/dbraw/zinc/84/51/26/569845126.db2.gz	MFYLIZFRROORBJ-UHFFFAOYSA-N	0	0	452.599	3.831	50	30		JHEARN
CN(C)S(=O)(=O)c1ccc(-c2ccc(/C=C/C(=O)c3cccc(N4CCOCC4)c3)o2)cc1	ZINC000048303604	569845659	/nfs/dbraw/zinc/84/56/59/569845659.db2.gz	FFIFIBADBFLDSV-XYOKQWHBSA-N	0	0	466.559	3.930	50	30		JHEARN
COCCCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N/S(=O)(=O)c1ccccc1	ZINC000105729815	569853426	/nfs/dbraw/zinc/85/34/26/569853426.db2.gz	RDBNSFGSDYDTPL-YALZWYRPSA-N	0	0	475.617	3.754	50	30		JHEARN
O=S(=O)([N-][n+]1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000137050678	569864861	/nfs/dbraw/zinc/86/48/61/569864861.db2.gz	MIWIUSUEFHOJJL-UHFFFAOYSA-N	0	0	477.222	3.544	50	30		JHEARN
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(N(C)C)cc1	ZINC000169693395	569871416	/nfs/dbraw/zinc/87/14/16/569871416.db2.gz	BCZVEWBCIIAWSG-CTPFPFKQSA-N	0	0	454.567	3.707	50	30		JHEARN
NC1=C(c2nc(-c3ccc(Br)cc3)cs2)C(=O)CN1CCCc1nnc2ccccn21	ZINC000218548911	569883429	/nfs/dbraw/zinc/88/34/29/569883429.db2.gz	GJGGQOIQFWTYOW-UHFFFAOYSA-N	0	0	495.406	3.760	50	30		JHEARN
N#Cc1ccccc1N1CCN2c3ccc(C(F)(F)F)cc3C[C@@H](C(=O)NCC3CC3)[C@H]2C1	ZINC000230128370	570045293	/nfs/dbraw/zinc/04/52/93/570045293.db2.gz	BLZZOEWHHYJHOC-NFBKMPQASA-N	0	0	454.496	3.971	50	30		JHEARN
N#Cc1ccccc1N1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NC3CCCCC3)[C@H]2C1	ZINC000230134680	570045617	/nfs/dbraw/zinc/04/56/17/570045617.db2.gz	UGOQLXKXZNPJME-RCZVLFRGSA-N	0	0	459.550	3.783	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@H]2c1ccc(O)cc1	ZINC000239310265	570050670	/nfs/dbraw/zinc/05/06/70/570050670.db2.gz	IGVFMMYSNNMKMI-UIDQEFQQSA-N	0	0	491.540	3.627	50	30		JHEARN
Cc1cccc(N2C(=NC(=O)c3ccc(Br)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000252607335	570085575	/nfs/dbraw/zinc/08/55/75/570085575.db2.gz	HARCZTWHTBQRQI-IAGOWNOFSA-N	0	0	465.394	3.673	50	30		JHEARN
Cc1cccc(N2C(=NC(=O)c3ccc(Br)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000252607334	570085686	/nfs/dbraw/zinc/08/56/86/570085686.db2.gz	HARCZTWHTBQRQI-DLBZAZTESA-N	0	0	465.394	3.673	50	30		JHEARN
CCOc1cc(C=NNS(=O)(=O)c2ccccc2)ccc1OC(=O)c1ccc(OC)cc1	ZINC000252614410	570086423	/nfs/dbraw/zinc/08/64/23/570086423.db2.gz	JIWUKDTVVSXGDT-UHFFFAOYSA-N	0	0	454.504	3.626	50	30		JHEARN
CC1(C)SC(=NN=Cc2ccc(OS(=O)(=O)c3ccc(Br)cc3)cc2)NC1=O	ZINC000252623435	570087801	/nfs/dbraw/zinc/08/78/01/570087801.db2.gz	ORJHSNFUZJVRRB-UHFFFAOYSA-N	0	0	482.381	3.548	50	30		JHEARN
COc1ccc(CN=Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3CCCC3)n2)cc1OC	ZINC000252635004	570089748	/nfs/dbraw/zinc/08/97/48/570089748.db2.gz	WTBWGVKZOAEONI-UHFFFAOYSA-N	0	0	464.486	3.587	50	30		JHEARN
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N5CCC[C@@H]5C(=O)OC)CC[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000253499654	570101036	/nfs/dbraw/zinc/10/10/36/570101036.db2.gz	LVZNVGXDIBZHPV-XFQLYWGGSA-N	0	0	496.648	3.850	50	30	biogenic	JHEARN
CCCCC(=O)O[C@]1(C(=O)CO)[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	ZINC000253499969	570101216	/nfs/dbraw/zinc/10/12/16/570101216.db2.gz	SNHRLVCMMWUAJD-NHJOYCAWSA-N	0	0	476.585	3.637	50	30		JHEARN
C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-]	ZINC000003100690	194225629	/nfs/dbraw/zinc/22/56/29/194225629.db2.gz	ZCCFFFDTXQUZQF-NRFANRHFSA-N	0	0	456.495	3.945	50	30		JHEARN
N#Cc1ccccc1NC(=O)COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(F)cc1	ZINC000003240654	194248282	/nfs/dbraw/zinc/24/82/82/194248282.db2.gz	JEFJORNJKGSQLH-DEOSSOPVSA-N	0	0	484.487	3.702	50	30		JHEARN
N#Cc1c(NC(=O)COC(=O)c2ccc(I)cc2)sc2c1CCCC2	ZINC000003313866	194277637	/nfs/dbraw/zinc/27/76/37/194277637.db2.gz	CHRGKADZCCJLPG-UHFFFAOYSA-N	0	0	466.300	3.899	50	30		JHEARN
N#Cc1ccccc1Cn1c(=O)n(Cc2ccc(C(=O)NCc3ccco3)cc2)c(=O)c2ccccc21	ZINC000004076601	194374879	/nfs/dbraw/zinc/37/48/79/194374879.db2.gz	QQBFAXHNJMUZLR-UHFFFAOYSA-N	0	0	490.519	3.654	50	30	aggregator	JHEARN
C=CCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2OCC)CC1	ZINC000004082716	194375973	/nfs/dbraw/zinc/37/59/73/194375973.db2.gz	KBIMHSAFZASRKB-LJQANCHMSA-N	0	0	457.534	3.691	50	30	aggregator	JHEARN
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1OC	ZINC000004764632	194396942	/nfs/dbraw/zinc/39/69/42/194396942.db2.gz	KULNVWVBYVBWKQ-VQUVXCFPSA-N	0	0	471.550	3.659	50	30		JHEARN
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C(F)(F)F)cc1	ZINC000004766875	194397548	/nfs/dbraw/zinc/39/75/48/194397548.db2.gz	DUNPYPXRMFSIDW-QHLBDZCJSA-N	0	0	481.467	3.508	50	30		JHEARN
Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3C#N)cc12	ZINC000009335251	194696632	/nfs/dbraw/zinc/69/66/32/194696632.db2.gz	FLBDNGARVNFLAH-UHFFFAOYSA-N	0	0	461.459	3.971	50	30		JHEARN
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C2(Cc3nc4ccccc4s3)CCCC2)CC1	ZINC000009765776	194950916	/nfs/dbraw/zinc/95/09/16/194950916.db2.gz	UHLWMXKCTXVAQM-UHFFFAOYSA-N	0	0	494.642	3.804	50	30		JHEARN
C=CCn1c(SCC(=O)N(C)Cc2ccc(N(C)C)cc2)nnc1-c1ccc(OC)cc1	ZINC000012643116	195072396	/nfs/dbraw/zinc/07/23/96/195072396.db2.gz	UIEMFBJEYYXRIO-UHFFFAOYSA-N	0	0	451.596	3.956	50	30		JHEARN
Cc1c(C)n(C2CCCC2)c(NC(=O)CSc2nc3ccccc3c(=O)n2CCCO)c1C#N	ZINC000021303955	195293596	/nfs/dbraw/zinc/29/35/96/195293596.db2.gz	YRAZRMYUSNEWQZ-UHFFFAOYSA-N	0	0	479.606	3.915	50	30		JHEARN
C=CCNC(=O)[C@H]1CCCN(C(=O)c2ccc(NS(=O)(=O)c3c(C)cc(C)cc3C)cc2)C1	ZINC000021706824	195319540	/nfs/dbraw/zinc/31/95/40/195319540.db2.gz	DHBCIWBEHPJNNU-NRFANRHFSA-N	0	0	469.607	3.567	50	30		JHEARN
COc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2ccncc2)c(OC)c2c1OCO2	ZINC000096335802	130071848	/nfs/dbraw/zinc/07/18/48/130071848.db2.gz	ZBWUDTUMWJKPLY-GOSISDBHSA-N	0	0	480.498	3.668	50	30		JHEARN
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC(C)C)cc2)cc1	ZINC000102374122	130124027	/nfs/dbraw/zinc/12/40/27/130124027.db2.gz	OHKVRBNKTQLIAG-IUKMQXEJSA-N	0	0	478.589	3.926	50	30		JHEARN
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)c1C	ZINC000102516311	130169546	/nfs/dbraw/zinc/16/95/46/130169546.db2.gz	TYJGPCPYNJGRHD-OBVHCKHUSA-N	0	0	463.465	3.574	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccnc2)cc1Cl	ZINC000102524777	130176980	/nfs/dbraw/zinc/17/69/80/130176980.db2.gz	HAKPPBXQCZEERA-JBCNATCCSA-N	0	0	466.925	3.842	50	30		JHEARN
CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000102533472	130187392	/nfs/dbraw/zinc/18/73/92/130187392.db2.gz	APEPSRWPZAOMQH-KXCNXCNDSA-N	0	0	490.600	3.887	50	30		JHEARN
CCOc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCCn2ccnc2)cc1	ZINC000102537613	130192743	/nfs/dbraw/zinc/19/27/43/130192743.db2.gz	YEYQNJBYFBZICC-AYWGPLOBSA-N	0	0	461.518	3.802	50	30		JHEARN
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)s1	ZINC000102540849	130196409	/nfs/dbraw/zinc/19/64/09/130196409.db2.gz	DOJAORMTSPJZJQ-SELCWUDQSA-N	0	0	450.476	3.685	50	30		JHEARN
CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCOC)cc1OCC	ZINC000102546597	130201175	/nfs/dbraw/zinc/20/11/75/130201175.db2.gz	DQYGMTKXXKMBSO-SBXHHDGASA-N	0	0	497.544	3.713	50	30		JHEARN
COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)c1	ZINC000102627433	130227014	/nfs/dbraw/zinc/22/70/14/130227014.db2.gz	XNQFYEOFVCUMCJ-MJIMAAISSA-N	0	0	463.515	3.805	50	30		JHEARN
C=CCN1C(=O)/C(=C\c2c(=O)n3cc(C)ccc3nc2N2C[C@H](C)C[C@H](C)C2)SC1=S	ZINC000102681964	130236464	/nfs/dbraw/zinc/23/64/64/130236464.db2.gz	IPICNEACZIZBBF-DYLQZCCESA-N	0	0	454.621	3.872	50	30		JHEARN
COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)cc(OC)c1OC	ZINC000102692192	130239034	/nfs/dbraw/zinc/23/90/34/130239034.db2.gz	OGTVVIMNSXFVJT-NHFXJNLRSA-N	0	0	450.447	3.635	50	30		JHEARN
C=CCOc1ccc(C(=O)N2CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)cc1OC	ZINC000062284452	517335875	/nfs/dbraw/zinc/33/58/75/517335875.db2.gz	GUMVFYKXXPNPPW-UHFFFAOYSA-N	0	0	477.483	3.675	50	30		JHEARN
C#CCOC[C@H](O)CN(CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1	ZINC000036303311	518307486	/nfs/dbraw/zinc/30/74/86/518307486.db2.gz	CCNDSUFUPGUMJT-HSZRJFAPSA-N	0	0	481.568	3.825	50	30		JHEARN
C#CCOc1cc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3ccc(OC)cc3)n2)ccc1OC	ZINC000015868019	518318779	/nfs/dbraw/zinc/31/87/79/518318779.db2.gz	HJZREQPDJUSGKC-FQEVSTJZSA-N	0	0	496.527	3.536	50	30		JHEARN
C#CCOc1ccc([C@@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccccc2C)n3C)cc1OC	ZINC000046016992	518328433	/nfs/dbraw/zinc/32/84/33/518328433.db2.gz	RSAYRQWTJSTXNE-IBGZPJMESA-N	0	0	475.570	3.876	50	30		JHEARN
C#CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3ccc(C)cc3)n2)cc1	ZINC000015670116	518329087	/nfs/dbraw/zinc/32/90/87/518329087.db2.gz	DUHVQCYYLSVKNX-OAQYLSRUSA-N	0	0	450.502	3.827	50	30		JHEARN
C#CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3ccccc3)n2)cc1OCC	ZINC000015670383	518329310	/nfs/dbraw/zinc/32/93/10/518329310.db2.gz	CFKTXUDBDAYKPN-HXUWFJFHSA-N	0	0	480.528	3.918	50	30		JHEARN
C=CCN(C(=O)C1CCC(CNS(=O)(=O)c2cccc3nsnc32)CC1)c1ccccc1	ZINC000020281600	518730835	/nfs/dbraw/zinc/73/08/35/518730835.db2.gz	MLHOGQAETPBUPP-UHFFFAOYSA-N	0	0	470.620	3.995	50	30		JHEARN
C=CCN(CC(=O)Nc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)cc1)C(=O)C1CC1	ZINC000036013534	518757045	/nfs/dbraw/zinc/75/70/45/518757045.db2.gz	PVUAGWGZBUDJOU-UHFFFAOYSA-N	0	0	479.556	3.543	50	30		JHEARN
C=CCN(CC(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1	ZINC000009441927	518757656	/nfs/dbraw/zinc/75/76/56/518757656.db2.gz	UPWPEINVUDYONA-UHFFFAOYSA-N	0	0	476.860	3.903	50	30		JHEARN
C=CCN(CC(=O)Nc1sc(C(=O)NC)c(C)c1C(=O)OCC)Cc1ccc(Cl)s1	ZINC000018939431	518758976	/nfs/dbraw/zinc/75/89/76/518758976.db2.gz	XAZDRYRPVNPGTL-UHFFFAOYSA-N	0	0	470.016	3.934	50	30		JHEARN
C=CCN1C(=O)N(c2ccc(Cl)cc2)C(=O)[C@H]1CC(=O)Nc1cccc(C(=O)OCC)c1	ZINC000009288089	518836811	/nfs/dbraw/zinc/83/68/11/518836811.db2.gz	SSVSQAPFJDCOLT-LJQANCHMSA-N	0	0	455.898	3.869	50	30		JHEARN
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)N(Cc2ccc3c(c2)OCO3)C1=S	ZINC000001125722	518845629	/nfs/dbraw/zinc/84/56/29/518845629.db2.gz	STEMRPSVNUDFFP-KRWDZBQOSA-N	0	0	457.939	3.581	50	30		JHEARN
C=CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(C)c(F)c1)=C(O)C(=O)N2C[C@H]1CCCO1	ZINC000009557494	518877472	/nfs/dbraw/zinc/87/74/72/518877472.db2.gz	WUHMWYPTZKHWBI-CLYVBNDRSA-N	0	0	476.504	3.578	50	30		JHEARN
C=CCNC(=O)NC(=O)CSc1nnc([C@@H](C)N2CCCCC2)n1-c1ccc(Cl)cc1	ZINC000009125882	518908196	/nfs/dbraw/zinc/90/81/96/518908196.db2.gz	HMMRLLQQGAASEA-OAHLLOKOSA-N	0	0	463.007	3.572	50	30		JHEARN
C=CCNC(=O)[C@@H](C)Sc1nc2cc(S(=O)(=O)N(CC)CC)ccc2n1CCCC	ZINC000021604176	518916608	/nfs/dbraw/zinc/91/66/08/518916608.db2.gz	JTGRCCUONTXOPA-MRXNPFEDSA-N	0	0	452.646	3.650	50	30		JHEARN
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1	ZINC000002837677	518942835	/nfs/dbraw/zinc/94/28/35/518942835.db2.gz	OLTKKTRNZVVXPR-UHFFFAOYSA-N	0	0	463.559	3.821	50	30		JHEARN
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]1c1ccc(N(CC)Cc2ccccc2)cc1	ZINC000015229612	518972785	/nfs/dbraw/zinc/97/27/85/518972785.db2.gz	MVUBXTKXANCCCP-JOCHJYFZSA-N	0	0	472.545	3.650	50	30		JHEARN
C=CCOC[C@H](O)CN(CCCOC)Cc1nc(=O)c2c(-c3cccc(Cl)c3)csc2[nH]1	ZINC000036207939	518991558	/nfs/dbraw/zinc/99/15/58/518991558.db2.gz	WKERPSXLIXMWOW-GOSISDBHSA-N	0	0	478.014	3.707	50	30		JHEARN
C=CCOC[C@H](O)CN(CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1	ZINC000036303818	518991880	/nfs/dbraw/zinc/99/18/80/518991880.db2.gz	BCLNJRTVHOKNJO-HSZRJFAPSA-N	0	0	481.593	3.994	50	30		JHEARN
C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(F)cc2)c(C)c1	ZINC000009994436	519020057	/nfs/dbraw/zinc/02/00/57/519020057.db2.gz	HIDCFQDQWSXJBA-XMMPIXPASA-N	0	0	480.536	3.609	50	30		JHEARN
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCOC)cc1OC	ZINC000016734640	519044093	/nfs/dbraw/zinc/04/40/93/519044093.db2.gz	TZPLJBBEIMLEDW-UPCLLVRISA-N	0	0	479.529	3.808	50	30		JHEARN
C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCOC)cc1OC	ZINC000016734637	519048730	/nfs/dbraw/zinc/04/87/30/519048730.db2.gz	TZPLJBBEIMLEDW-FYSMJZIKSA-N	0	0	479.529	3.808	50	30		JHEARN
C=CCOc1ccccc1CN1C(=O)[C@@]2(SC(NC(C)=O)=NN2C(C)=O)c2cc(C)cc(C)c21	ZINC000009872148	519068240	/nfs/dbraw/zinc/06/82/40/519068240.db2.gz	PHBSHVQZSBFRHT-VWLOTQADSA-N	0	0	478.574	3.570	50	30		JHEARN
C=CCn1c(=O)c2sc(N(CC)CC)nc2n(CC(=O)Nc2ccc(CCCC)cc2)c1=O	ZINC000021359708	519162645	/nfs/dbraw/zinc/16/26/45/519162645.db2.gz	BISLREMEYZQPCB-UHFFFAOYSA-N	0	0	469.611	3.633	50	30		JHEARN
C=CCn1c(=O)c2sc(N3CCCCC3)nc2n(CC(=O)Nc2ccc(CCCC)cc2)c1=O	ZINC000021359692	519164054	/nfs/dbraw/zinc/16/40/54/519164054.db2.gz	BVBHRHIDUYZAGN-UHFFFAOYSA-N	0	0	481.622	3.777	50	30		JHEARN
C=CCn1c(CN(C(=O)c2ccc(OC)cc2)C2CC2)cnc1S(=O)(=O)Cc1ccccc1	ZINC000036031215	519177514	/nfs/dbraw/zinc/17/75/14/519177514.db2.gz	IISURLNITIOQKP-UHFFFAOYSA-N	0	0	465.575	3.856	50	30		JHEARN
C=CCn1c(SCC(=O)N2CCC(c3ccccc3)=N2)nnc1[C@@H]1COc2ccccc2O1	ZINC000009581538	519200736	/nfs/dbraw/zinc/20/07/36/519200736.db2.gz	QWUWAWJGTWRGBI-NRFANRHFSA-N	0	0	461.547	3.705	50	30		JHEARN
C=CCn1c(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)nnc1-c1ccncc1	ZINC000013127971	519201352	/nfs/dbraw/zinc/20/13/52/519201352.db2.gz	ULLVQLLNRFVPBY-LJQANCHMSA-N	0	0	463.563	3.753	50	30		JHEARN
C=CCn1c(SCC(=O)NCc2ccc(C)cc2)nc2nc(N3CCCCC3)sc2c1=O	ZINC000065320156	519207438	/nfs/dbraw/zinc/20/74/38/519207438.db2.gz	ZMEUPHCKCBNOJT-UHFFFAOYSA-N	0	0	469.636	3.746	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)nnc1[C@H](C)NC(=O)c1ccccc1	ZINC000002880170	519215838	/nfs/dbraw/zinc/21/58/38/519215838.db2.gz	NKKXGPJCMDEYBL-INIZCTEOSA-N	0	0	480.550	3.903	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1[C@H](C)NC(=O)c1cccs1	ZINC000004196574	519220509	/nfs/dbraw/zinc/22/05/09/519220509.db2.gz	KDNSXFQRUGIEBT-AWEZNQCLSA-N	0	0	485.591	3.534	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nnc1[C@H]1CCS(=O)(=O)C1	ZINC000024963456	519225828	/nfs/dbraw/zinc/22/58/28/519225828.db2.gz	XKHLSTSBMVYVSF-INIZCTEOSA-N	0	0	489.648	3.529	50	30		JHEARN
C=CCn1cc(C(=O)NCc2ccc(F)cc2)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21	ZINC000009731290	519274956	/nfs/dbraw/zinc/27/49/56/519274956.db2.gz	YTBONDMLYJLCGR-UHFFFAOYSA-N	0	0	497.592	3.821	50	30		JHEARN
C=CCn1cc(C(=O)NCc2ccccc2Cl)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21	ZINC000009731186	519275070	/nfs/dbraw/zinc/27/50/70/519275070.db2.gz	XFNYNPCRPIJEMM-UHFFFAOYSA-N	0	0	488.009	3.801	50	30		JHEARN
CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1N1CCCCC1	ZINC000020444886	519448594	/nfs/dbraw/zinc/44/85/94/519448594.db2.gz	HLMXENIDJCPOGL-XCJAOTHZSA-N	0	0	456.033	3.588	50	30		JHEARN
CC(=O)NCc1ccc(C(=O)N=C(NCc2ccccn2)Nc2ccc(F)c(Cl)c2)cc1	ZINC000015868740	519675551	/nfs/dbraw/zinc/67/55/51/519675551.db2.gz	QPAHTGHUORGQRX-UHFFFAOYSA-N	0	0	453.905	3.908	50	30		JHEARN
CC1(C)CC2=C(C(=O)C1)[C@](NC(=O)c1cccs1)(C(F)(F)F)C(=O)N2Cc1ccccn1	ZINC000008846777	520290994	/nfs/dbraw/zinc/29/09/94/520290994.db2.gz	JOHOGOBZQUSLJE-OAQYLSRUSA-N	0	0	463.481	3.860	50	30		JHEARN
CCCOc1ccc([C@@H]2C(C(=O)OCCOCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1	ZINC000004789071	520420415	/nfs/dbraw/zinc/42/04/15/520420415.db2.gz	OTEHOHLNSOGNCY-XORNHQRDSA-N	0	0	485.577	3.668	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3OC)C2)[C@@H]1c1cccnc1	ZINC000008415649	520504602	/nfs/dbraw/zinc/50/46/02/520504602.db2.gz	JRXLKXBAEPJUQH-WUMKDDEVSA-N	0	0	490.556	3.804	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cccnc1	ZINC000016115295	520505014	/nfs/dbraw/zinc/50/50/14/520505014.db2.gz	XQOAPPQSJLUJBM-NKKJXINNSA-N	0	0	490.556	3.804	50	30		JHEARN
CCCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)c1	ZINC000009582946	520552444	/nfs/dbraw/zinc/55/24/44/520552444.db2.gz	MMJZQODYJBSZTJ-VWLOTQADSA-N	0	0	485.606	3.893	50	30		JHEARN
CCOc1ccc(/C=c2/s/c(=C(/C#N)C(=O)N[C@@H](C)c3ccccc3)n(-c3ccccc3)c2=O)cc1	ZINC000008951699	520856491	/nfs/dbraw/zinc/85/64/91/520856491.db2.gz	XXOCMRUCIZRFLB-KRQIIEISSA-N	0	0	495.604	3.678	50	30		JHEARN
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(O)cc2)cc1	ZINC000009210238	520857861	/nfs/dbraw/zinc/85/78/61/520857861.db2.gz	IPJUHDGEERCOTA-VWLOTQADSA-N	0	0	494.588	3.872	50	30		JHEARN
CC1CCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCc4ccc5c(c4)OCO5)o3)cc2)CC1	ZINC000012421257	521029719	/nfs/dbraw/zinc/02/97/19/521029719.db2.gz	ZZYUGXDCOAJCLU-UHFFFAOYSA-N	0	0	480.546	3.975	50	30		JHEARN
CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1	ZINC000000703044	521267265	/nfs/dbraw/zinc/26/72/65/521267265.db2.gz	LNEZQYTZLMBOMW-CVDCTZTESA-N	0	0	465.502	3.614	50	30		JHEARN
CCOc1cccc(C(=O)C2=C(O)C(=O)N([C@H]3CCS(=O)(=O)C3)[C@H]2c2ccc(C(C)C)cc2)c1	ZINC000011913852	521319945	/nfs/dbraw/zinc/31/99/45/521319945.db2.gz	IDONGBCRNGJYSD-REWPJTCUSA-N	0	0	483.586	3.974	50	30		JHEARN
CCOC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)cc2)c1C	ZINC000009008386	521361573	/nfs/dbraw/zinc/36/15/73/521361573.db2.gz	RKMDYLVGAFKVPA-HSZRJFAPSA-N	0	0	489.528	3.990	50	30		JHEARN
CCOc1cccc(-n2c(O)cc(SC(N)=NN=C(C)c3ccc(Cl)s3)c2O)c1	ZINC000015724315	521382339	/nfs/dbraw/zinc/38/23/39/521382339.db2.gz	MJUHAHROKQIVMA-URMYYVDKSA-N	0	0	450.973	3.904	50	30		JHEARN
CCOC(=O)c1ccc(/N=C2\S/C(=C/C(=O)OC)C(=O)N2c2ccc(C(=O)OCC)cc2)cc1	ZINC000009846279	521464504	/nfs/dbraw/zinc/46/45/04/521464504.db2.gz	CBOLTTVFOVDMMT-ZRCRGVFDSA-N	0	0	482.514	3.864	50	30		JHEARN
CCOc1ccccc1N1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)O[C@@H](C)COC)CC1	ZINC000009427323	521518671	/nfs/dbraw/zinc/51/86/71/521518671.db2.gz	LBQDLGUGMPHNMD-VQTJNVASSA-N	0	0	489.576	3.540	50	30		JHEARN
CCCN(CC(=O)Nc1sc2c(c1C#N)CCC2)Cc1nc2cc(Cl)ccc2c(=O)[nH]1	ZINC000024574271	521555195	/nfs/dbraw/zinc/55/51/95/521555195.db2.gz	BAFXSRLAFAQIGS-UHFFFAOYSA-N	0	0	455.971	3.849	50	30		JHEARN
CCOc1ccccc1[C@@H]1C(C(=O)c2ccc(OC)c(C)c2)=C(O)C(=O)N1CCCN1CCOCC1	ZINC000009380419	521578877	/nfs/dbraw/zinc/57/88/77/521578877.db2.gz	NVTCCCLMFABLNM-RUZDIDTESA-N	0	0	494.588	3.703	50	30		JHEARN
CCOc1ccccc1[C@@H]1C(C(=O)OCCOC(C)C)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@@H](C)C2	ZINC000012319939	521579789	/nfs/dbraw/zinc/57/97/89/521579789.db2.gz	WXDMEXIRLKIVRU-POCHDABASA-N	0	0	485.577	3.667	50	30		JHEARN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1F	ZINC000035877300	521710053	/nfs/dbraw/zinc/71/00/53/521710053.db2.gz	NWPCABJYVZOIHJ-YHBQJITHSA-N	0	0	461.555	3.735	50	30		JHEARN
CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc3c(c1[N+](=O)[O-])OCO3)C1=C(CC(C)(C)CC1=O)N2	ZINC000006143600	521784851	/nfs/dbraw/zinc/78/48/51/521784851.db2.gz	LGUMXPIHUVZDCP-CQSZACIVSA-N	0	0	470.507	3.719	50	30		JHEARN
COc1c2c(cc3c1[C@@H](C#CCn1c4ccccc4c(=O)c4c1CCCC4)N(C)CC3)OCO2	ZINC000020411138	521885460	/nfs/dbraw/zinc/88/54/60/521885460.db2.gz	JIBXPYQFOXKUME-HSZRJFAPSA-N	0	0	456.542	3.850	50	30	biogenic	JHEARN
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2Cc2cccnc2)cc1	ZINC000016730890	522171032	/nfs/dbraw/zinc/17/10/32/522171032.db2.gz	FVWAIMMXDVOIAN-QHCPKHFHSA-N	0	0	488.496	3.664	50	30		JHEARN
COc1cc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC	ZINC000016426561	522921075	/nfs/dbraw/zinc/92/10/75/522921075.db2.gz	SIKFGSXPSHZSBH-YOEHRIQHSA-N	0	0	452.463	3.625	50	30		JHEARN
CC[C@H]1CCc2sc(C(=O)OCC(=O)Nc3cccc(S(=O)(=O)N=C4CCCN4)c3)cc2C1	ZINC000009284015	523207243	/nfs/dbraw/zinc/20/72/43/523207243.db2.gz	RYXFRMLYYLUDPM-HNNXBMFYSA-N	0	0	489.619	3.529	50	30		JHEARN
COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccccc4F)CC3)o2)cc1OC	ZINC000021799737	523408548	/nfs/dbraw/zinc/40/85/48/523408548.db2.gz	MDEXQSOAWPROSN-CSKARUKUSA-N	0	0	462.481	3.835	50	30		JHEARN
COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(-c5cccnc5)c4ncn3n2)cc1OC	ZINC000009410737	523451964	/nfs/dbraw/zinc/45/19/64/523451964.db2.gz	HGIDHCCHUWTISB-LUOAPIJWSA-N	0	0	457.494	3.648	50	30		JHEARN
COc1ccc(/C=c2/s/c(=C(/C#N)C(=O)Nc3ccc(C)c(C)c3)n(-c3ccccc3)c2=O)cc1	ZINC000012273849	523460950	/nfs/dbraw/zinc/46/09/50/523460950.db2.gz	PNXGJEZVTXIHKD-LPJLMIKISA-N	0	0	481.577	3.666	50	30		JHEARN
COc1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(I)cc3)CC(=O)N2C)cc1	ZINC000013423915	523471652	/nfs/dbraw/zinc/47/16/52/523471652.db2.gz	FNLHNCNOAIVNTF-VFOOBRQFSA-N	0	0	495.342	3.890	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCc1ccccc1)[C@@H]2c1ccc2c(c1)OCO2	ZINC000016347216	523665314	/nfs/dbraw/zinc/66/53/14/523665314.db2.gz	GMJARVMPYSEEPE-PPYUERFYSA-N	0	0	489.524	3.772	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(Br)cc1	ZINC000009370491	523793926	/nfs/dbraw/zinc/79/39/26/523793926.db2.gz	DTIULCJSDZONQS-IBGZPJMESA-N	0	0	460.324	3.991	50	30		JHEARN
CN(C(=O)COC(=O)c1ccccc1SCC(=O)NCc1ccco1)C1(C#N)CCCCC1	ZINC000009908618	523831805	/nfs/dbraw/zinc/83/18/05/523831805.db2.gz	JXRYCGHGGXZUJR-UHFFFAOYSA-N	0	0	469.563	3.530	50	30		JHEARN
COc1ccc(CC(=O)NC(=NCCc2c[nH]c3ccc(OC)cc23)Nc2nc(C)cc(C)n2)cc1	ZINC000009427128	523889359	/nfs/dbraw/zinc/88/93/59/523889359.db2.gz	CYVSUUVGFBYEJX-UHFFFAOYSA-N	0	0	486.576	3.771	50	30	biogenic	JHEARN
CCc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000009334521	524052140	/nfs/dbraw/zinc/05/21/40/524052140.db2.gz	VAABWMBGHSZQTI-MOBKVPTQSA-N	0	0	454.954	3.656	50	30		JHEARN
COc1cccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN2CCOCC2)c1	ZINC000009236576	524106020	/nfs/dbraw/zinc/10/60/20/524106020.db2.gz	MRHHBQWHBSXOEX-SBXHHDGASA-N	0	0	476.529	3.585	50	30		JHEARN
COc1cccc([C@@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCCN2CCOCC2)c1	ZINC000016247584	524107335	/nfs/dbraw/zinc/10/73/35/524107335.db2.gz	JTIUPWLYEJNOSO-XMMPIXPASA-N	0	0	464.562	3.613	50	30		JHEARN
COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)c1	ZINC000015934785	524171915	/nfs/dbraw/zinc/17/19/15/524171915.db2.gz	WRZXBIKAFQCUNV-OSPHWJPCSA-N	0	0	473.529	3.884	50	30		JHEARN
Cc1cccc(NC(=O)/C(C#N)=c2\s/c(=C/c3ccccc3C)c(=O)n2-c2ccccc2C)c1	ZINC000013749773	524570005	/nfs/dbraw/zinc/57/00/05/524570005.db2.gz	XDWXWVWKRYRZBT-VVZDOHCZSA-N	0	0	465.578	3.966	50	30		JHEARN
COc1ccccc1[C@H]1C(C(=O)c2ccc(OC(C)C)cc2)=C(O)C(=O)N1CCCN1CCOCC1	ZINC000009282330	524801749	/nfs/dbraw/zinc/80/17/49/524801749.db2.gz	ISUVXZLTPXNGNG-VWLOTQADSA-N	0	0	494.588	3.783	50	30		JHEARN
COc1ccc(OC)c([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)c1	ZINC000016286294	524911188	/nfs/dbraw/zinc/91/11/88/524911188.db2.gz	JNXQYDDCPMUWKX-QHCPKHFHSA-N	0	0	477.469	3.847	50	30		JHEARN
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1	ZINC000009361147	524976895	/nfs/dbraw/zinc/97/68/95/524976895.db2.gz	DRLJJKOSLPYWIF-AVRWGWEMSA-N	0	0	486.572	3.941	50	30		JHEARN
C[C@@H]1C[C@@H](C)CN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCc2ccc3c(c2)OCO3)C1	ZINC000009065796	525214819	/nfs/dbraw/zinc/21/48/19/525214819.db2.gz	LPHKLNWUCJZICA-ZHALLVOQSA-N	0	0	457.534	3.764	50	30		JHEARN
COc1ccc([C@H]2C3C(=O)C[C@@H](c4ccc(OC)c(OC)c4)CC3=Nc3ncnn32)cc1OC	ZINC000018200894	525232887	/nfs/dbraw/zinc/23/28/87/525232887.db2.gz	ZQWOSVBVBAKTGE-FYSMJZIKSA-N	0	0	462.506	3.728	50	30		JHEARN
COc1ccc([C@@H]2CC(=O)N(Nc3cc(=O)[nH]nc3-c3ccccc3)C3=C2C(=O)CCC3)cc1	ZINC000012420587	525234051	/nfs/dbraw/zinc/23/40/51/525234051.db2.gz	UKSCBFYGPMEGAM-IBGZPJMESA-N	0	0	456.502	3.796	50	30		JHEARN
COc1ccc([C@H]2C3C(=O)C[C@H](c4cc(OC)c(OC)c(OC)c4)CC3=Nc3ncnn32)cc1	ZINC000018198174	525394413	/nfs/dbraw/zinc/39/44/13/525394413.db2.gz	MPWYUONVUQWLPO-CMJOXMDJSA-N	0	0	462.506	3.728	50	30		JHEARN
COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccc(OC)c(OC)c3)C2)cc1OC	ZINC000018200893	525399404	/nfs/dbraw/zinc/39/94/04/525399404.db2.gz	ZQWOSVBVBAKTGE-VOIUYBSRSA-N	0	0	462.506	3.728	50	30		JHEARN
COc1ccc([C@H]2c3c(=O)[nH]c(=O)n(Cc4ccccc4)c3NC3=C2C(=O)CC(C)(C)C3)cc1	ZINC000009833270	525437835	/nfs/dbraw/zinc/43/78/35/525437835.db2.gz	IMNASWSZOGFYIL-OAQYLSRUSA-N	0	0	457.530	3.794	50	30		JHEARN
COc1ccc2ccccc2c1[C@@H]1C(C(C)=O)=C(C)N=c2sc(=Cc3ccccc3)c(=O)n21	ZINC000012416527	525652405	/nfs/dbraw/zinc/65/24/05/525652405.db2.gz	YZEGNBRYOHPXDJ-GMPUOFRTSA-N	0	0	454.551	3.986	50	30		JHEARN
Cc1c(C)n(C2CCCC2)c(NC(=O)COC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1C#N	ZINC000012521880	525680286	/nfs/dbraw/zinc/68/02/86/525680286.db2.gz	CWHPOLFXSLMIQM-UHFFFAOYSA-N	0	0	495.536	3.632	50	30		JHEARN
COc1cccc(/C=c2/s/c(=C(/C#N)C(=O)Nc3cc(C)cc(C)c3)n(-c3ccccc3)c2=O)c1	ZINC000012273873	525777110	/nfs/dbraw/zinc/77/71/10/525777110.db2.gz	XPFBCZBTEUCYKR-LPJLMIKISA-N	0	0	481.577	3.666	50	30		JHEARN
COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cc(OC)c(OC)c(OC)c2)c1	ZINC000009240545	525782662	/nfs/dbraw/zinc/78/26/62/525782662.db2.gz	MYEQRBKHUFHCCO-QHCPKHFHSA-N	0	0	490.512	3.895	50	30		JHEARN
O=C(C1=C2SC=C(c3ccc(F)cc3)N2CC1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1	ZINC000033463063	526271961	/nfs/dbraw/zinc/27/19/61/526271961.db2.gz	LKXXRKDWPQAJCO-UHFFFAOYSA-N	0	0	490.553	3.831	50	30		JHEARN
N#CC(CCOC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)(c1ccccc1)c1ccccc1	ZINC000009545602	526429138	/nfs/dbraw/zinc/42/91/38/526429138.db2.gz	XYLPZUVOAONPOA-UHFFFAOYSA-N	0	0	490.581	3.764	50	30		JHEARN
O=C(Oc1ccc2c(c1)O/C(=C\c1cc(Br)cc3c1OCOC3)C2=O)N1CCOCC1	ZINC000009530439	526442592	/nfs/dbraw/zinc/44/25/92/526442592.db2.gz	NKFOJWMJDQBJJE-OCKHKDLRSA-N	0	0	488.290	3.763	50	30		JHEARN
N#CCCN(C(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1)c1ccccc1	ZINC000009351253	526450798	/nfs/dbraw/zinc/45/07/98/526450798.db2.gz	LMDJFQKRWUWEPZ-UHFFFAOYSA-N	0	0	451.548	3.505	50	30		JHEARN
N#Cc1c(NC(=O)COC(=O)c2ccc3c(c2)NC(=O)[C@H]2CCCN32)sc2c1CCCCC2	ZINC000008826458	526529052	/nfs/dbraw/zinc/52/90/52/526529052.db2.gz	ZEWCETYCLYZUBZ-LJQANCHMSA-N	0	0	464.547	3.605	50	30		JHEARN
O=C1CN(/N=C/c2ccc(OCc3ccccc3)cc2)C(=O)[C@@H]2Cc3c4ccccc4[nH]c3CN12	ZINC000009033997	527000151	/nfs/dbraw/zinc/00/01/51/527000151.db2.gz	PNGOUIXEYYAIKV-FNYQFALQSA-N	0	0	464.525	3.877	50	30	biogenic	JHEARN
O=C1c2ccccc2C(=O)C(N2CCN(c3ccc(F)cc3)CC2)=C1NS(=O)(=O)c1ccccc1	ZINC000009310195	527131329	/nfs/dbraw/zinc/13/13/29/527131329.db2.gz	LURAARPEZOAIOW-NFFVHWSESA-N	0	0	491.544	3.901	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(F)c2)cc1Cl	ZINC000102860169	536562699	/nfs/dbraw/zinc/56/26/99/536562699.db2.gz	VFPZBCGGDPHGFF-MOBKVPTQSA-N	0	0	488.943	3.632	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)cc1	ZINC000102724136	536563073	/nfs/dbraw/zinc/56/30/73/536563073.db2.gz	NKEGAWPYCLCLOD-IUKMQXEJSA-N	0	0	478.589	3.963	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccc(OC)cc1OC	ZINC000102550422	536855003	/nfs/dbraw/zinc/85/50/03/536855003.db2.gz	DJNIMWGVWVRTNA-AYWGPLOBSA-N	0	0	469.534	3.807	50	30		JHEARN
COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)c(OC)c2)c1	ZINC000102483413	537073569	/nfs/dbraw/zinc/07/35/69/537073569.db2.gz	RHSMTFYUJCHTOE-AYWGPLOBSA-N	0	0	460.486	3.729	50	30		JHEARN
CCOC(=O)c1c2c(sc1NC(C)=O)/C(=N/OC(=O)c1cc(OC)c(OC)c(OC)c1)CCC2	ZINC000000653270	553733987	/nfs/dbraw/zinc/73/39/87/553733987.db2.gz	QHMPULKEKSEUOE-MFKUBSTISA-N	0	0	490.534	3.806	50	30		JHEARN
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2ccccc2)cc1OC	ZINC000000665455	553741662	/nfs/dbraw/zinc/74/16/62/553741662.db2.gz	YPVOCQMEGPKKRS-UHFFFAOYSA-N	0	0	465.531	3.604	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(O)c(OC)c1	ZINC000000781369	553779575	/nfs/dbraw/zinc/77/95/75/553779575.db2.gz	BXKXKYMYYIFCOU-SSOJOUAXSA-N	0	0	479.529	3.953	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(OC)c(O)c1	ZINC000000838630	553792941	/nfs/dbraw/zinc/79/29/41/553792941.db2.gz	TUJCJIQCHQXFJV-NSYGIPOTSA-N	0	0	479.529	3.953	50	30		JHEARN
CC(=O)/N=C1\NC(=O)/C(=C/c2ccc(OCc3cccc(I)c3)cc2)S1	ZINC000000977667	553890022	/nfs/dbraw/zinc/89/00/22/553890022.db2.gz	GRMIROOCSHPPNY-YVLHZVERSA-N	0	0	478.311	3.977	50	30		JHEARN
CC1=C(C(=O)c2ccccc2)[C@@]2(c3ccccc3NC2=O)C(C(=O)OCc2ccccc2)=C(N)O1	ZINC000000989363	553894012	/nfs/dbraw/zinc/89/40/12/553894012.db2.gz	DGMSCRDOTRSYPP-NDEPHWFRSA-N	0	0	466.493	3.977	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccco3)C2)[C@@H]1c1ccc2c(c1)OCO2	ZINC000001057793	553902113	/nfs/dbraw/zinc/90/21/13/553902113.db2.gz	HEGFNWQDWCFZDG-ZGNKEGEESA-N	0	0	493.512	3.722	50	30		JHEARN
C=CCn1c(SCC(=O)N2CCOCC2)nc2scc(-c3ccc(C)c(C)c3)c2c1=O	ZINC000001098237	553906824	/nfs/dbraw/zinc/90/68/24/553906824.db2.gz	MEIJECICMWMOTI-UHFFFAOYSA-N	0	0	455.605	3.879	50	30		JHEARN
Cc1c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)cnn1-c1ccccc1	ZINC000001110277	553909137	/nfs/dbraw/zinc/90/91/37/553909137.db2.gz	ZCDFDSIUQXICTQ-HSZRJFAPSA-N	0	0	451.486	3.749	50	30		JHEARN
C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)OCC)c(Br)c2)C1=O	ZINC000001151125	553917063	/nfs/dbraw/zinc/91/70/63/553917063.db2.gz	KARVMKYLEWNEGN-MDWZMJQESA-N	0	0	458.717	3.714	50	30		JHEARN
C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(Br)cc3)cc2)C(=O)NC1=S	ZINC000001153603	553917420	/nfs/dbraw/zinc/91/74/20/553917420.db2.gz	JMWIOQMLQXZUGY-LDADJPATSA-N	0	0	457.349	3.841	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1C	ZINC000001154758	553918280	/nfs/dbraw/zinc/91/82/80/553918280.db2.gz	XTNKHNSGFXIMKE-XMMPIXPASA-N	0	0	482.552	3.833	50	30		JHEARN
CN(C)c1ccc(/C=N/n2c(N)c(S(=O)(=O)c3ccccc3)c3nc4ccccc4nc32)cc1	ZINC000002264723	554124455	/nfs/dbraw/zinc/12/44/55/554124455.db2.gz	BJUNCBRIOARTQO-JVWAILMASA-N	0	0	470.558	3.948	50	30		JHEARN
COc1ccc(CCN2C(=O)/C(=C/c3c(C)c(C#N)c(=O)n(C)c3N3CCCC3)SC2=S)cc1	ZINC000002332054	554152033	/nfs/dbraw/zinc/15/20/33/554152033.db2.gz	FZSQRYFSYWUJJJ-STZFKDTASA-N	0	0	494.642	3.618	50	30		JHEARN
COC(=O)[C@](NC(=O)Cc1ccccc1)(Nc1sc2c(c1C#N)CCCC2)C(F)(F)F	ZINC000002347178	554159582	/nfs/dbraw/zinc/15/95/82/554159582.db2.gz	UHXDRWGRMOBQEE-FQEVSTJZSA-N	0	0	451.470	3.701	50	30		JHEARN
Cc1ccc(C)c(S(=O)(=O)c2c(N)n(/N=C/c3ccncc3)c3nc4ccccc4nc32)c1	ZINC000002414814	554194234	/nfs/dbraw/zinc/19/42/34/554194234.db2.gz	XDIAUUACKBFQAE-MZJWZYIUSA-N	0	0	456.531	3.894	50	30		JHEARN
Nc1c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc2n1/N=C/c1ccncc1	ZINC000002418410	554196891	/nfs/dbraw/zinc/19/68/91/554196891.db2.gz	BLEFMGVIGGWUOS-LGJNPRDNSA-N	0	0	462.922	3.930	50	30		JHEARN
COc1ccc(CCn2cnc3c(c4nc5ccccc5nc4n3/N=C/c3ccncc3)c2=O)cc1	ZINC000002423103	554199586	/nfs/dbraw/zinc/19/95/86/554199586.db2.gz	AGNXMALHAFQYSO-OKCVXOCRSA-N	0	0	475.512	3.823	50	30		JHEARN
CC1(C)CC2=C(C(=O)C1)[C@@](NC(=O)c1cccnc1)(C(F)(F)F)C(=O)N2Cc1ccc(F)cc1	ZINC000002863486	554389929	/nfs/dbraw/zinc/38/99/29/554389929.db2.gz	SAIOUMPYWODIDA-QHCPKHFHSA-N	0	0	475.442	3.937	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2nnc(CC)s2)nnc1-c1cc(Br)ccc1O	ZINC000002890022	554408480	/nfs/dbraw/zinc/40/84/80/554408480.db2.gz	XWNMDFSSHVRJHU-UHFFFAOYSA-N	0	0	481.401	3.744	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(OC)c(OC)c1	ZINC000008383902	554567363	/nfs/dbraw/zinc/56/73/63/554567363.db2.gz	HJALDDSWYLIOHX-WNSKOXEYSA-N	0	0	467.518	3.642	50	30		JHEARN
CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)S/C1=N\c1ccc(C(=O)OC)cc1	ZINC000008400363	554575537	/nfs/dbraw/zinc/57/55/37/554575537.db2.gz	PRFFAEIPKSGSMQ-LPCFMYKTSA-N	0	0	496.545	3.842	50	30		JHEARN
Cc1nc2ccccc2c(=O)n1/N=C/c1ccc(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1	ZINC000008427166	554582535	/nfs/dbraw/zinc/58/25/35/554582535.db2.gz	FOHKRYRQVRSJDU-ZMOGYAJESA-N	0	0	473.401	3.623	50	30		JHEARN
C[C@@H](NC(=O)c1cccs1)c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1C	ZINC000008442111	554591571	/nfs/dbraw/zinc/59/15/71/554591571.db2.gz	YQLHEGNFLJYBQC-GFCCVEGCSA-N	0	0	486.648	3.910	50	30		JHEARN
CCN=C(Nc1ccc2c(c1)OCO2)S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O	ZINC000008456704	554600468	/nfs/dbraw/zinc/60/04/68/554600468.db2.gz	LVQXBTRFVGNWIM-KRWDZBQOSA-N	0	0	476.352	3.840	50	30		JHEARN
CN1C(=O)C[C@@H](C(=O)Nc2ccccc2)S/C1=N\c1ccc(I)cc1	ZINC000008739248	554640834	/nfs/dbraw/zinc/64/08/34/554640834.db2.gz	JPZKEXCRYIYLIQ-BAOKRACBSA-N	0	0	465.316	3.881	50	30		JHEARN
Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccccc3OCc3ccccc3C#N)C2=O)cc1	ZINC000008815743	554697188	/nfs/dbraw/zinc/69/71/88/554697188.db2.gz	VXVAJIRGBYBEIB-OEAKJJBVSA-N	0	0	466.497	3.977	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)cc1Cl	ZINC000008827861	554717836	/nfs/dbraw/zinc/71/78/36/554717836.db2.gz	CSUBTQOESPWBTK-HXUWFJFHSA-N	0	0	476.982	3.711	50	30		JHEARN
O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(F)cc1	ZINC000008835152	554733547	/nfs/dbraw/zinc/73/35/47/554733547.db2.gz	ODJTXKUTLHPLFW-QHCPKHFHSA-N	0	0	464.493	3.873	50	30		JHEARN
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3ccccc3)oc21	ZINC000008835773	554735138	/nfs/dbraw/zinc/73/51/38/554735138.db2.gz	KJTJQAYXQGJQNL-HSZRJFAPSA-N	0	0	476.529	3.742	50	30		JHEARN
Brc1ccc(CN=Nc2nc(NCc3ccccc3)nc(N3CCOCC3)n2)cc1	ZINC000008853449	554749517	/nfs/dbraw/zinc/74/95/17/554749517.db2.gz	MOAWFKXLTRKEKH-BUVRLJJBSA-N	0	0	468.359	3.529	50	30		JHEARN
C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	ZINC000008857694	554754388	/nfs/dbraw/zinc/75/43/88/554754388.db2.gz	MXXZQJDCHKWAJQ-RUZDIDTESA-N	0	0	476.573	3.860	50	30		JHEARN
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1	ZINC000008858439	554755199	/nfs/dbraw/zinc/75/51/99/554755199.db2.gz	XTMUUNYMVBTAFG-XMMPIXPASA-N	0	0	482.552	3.915	50	30		JHEARN
CC(C)[C@@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)Nc1sc2c(c1C#N)CCC2	ZINC000008882814	554777573	/nfs/dbraw/zinc/77/75/73/554777573.db2.gz	SRFOCEJVXTXVPH-LJQANCHMSA-N	0	0	459.955	3.698	50	30		JHEARN
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)cc1C	ZINC000008895752	554785157	/nfs/dbraw/zinc/78/51/57/554785157.db2.gz	FJBJSHROZKZWMZ-RUZDIDTESA-N	0	0	493.604	3.870	50	30		JHEARN
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)s1	ZINC000008896702	554786491	/nfs/dbraw/zinc/78/64/91/554786491.db2.gz	FHZJHYXSMMLOSK-NRFANRHFSA-N	0	0	483.634	3.968	50	30		JHEARN
CCCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	ZINC000008896747	554786784	/nfs/dbraw/zinc/78/67/84/554786784.db2.gz	CKOWALJGTYYVOO-NPJIAGGLSA-N	0	0	478.589	3.928	50	30		JHEARN
CCCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000008920938	554817629	/nfs/dbraw/zinc/81/76/29/554817629.db2.gz	JYCPMKNEXLFNOB-IUKMQXEJSA-N	0	0	494.588	3.628	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)c(C)c1	ZINC000008926681	554823662	/nfs/dbraw/zinc/82/36/62/554823662.db2.gz	VPMYOGDOZNOJKR-VWLOTQADSA-N	0	0	494.563	4.000	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(OC)c2OC)cc1	ZINC000008996276	554856919	/nfs/dbraw/zinc/85/69/19/554856919.db2.gz	TXOKRHGQRDAPND-QFIPXVFZSA-N	0	0	460.486	3.886	50	30		JHEARN
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc2c(Cl)cc(C(F)(F)F)cn12	ZINC000009127562	554922941	/nfs/dbraw/zinc/92/29/41/554922941.db2.gz	CYUFGCNPWDZIOQ-UHFFFAOYSA-N	0	0	456.793	3.912	50	30		JHEARN
CCOCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccc(C)c(C)c1	ZINC000009223005	554992917	/nfs/dbraw/zinc/99/29/17/554992917.db2.gz	WMSYSDITURCTCZ-BGABXYSRSA-N	0	0	469.545	3.614	50	30		JHEARN
Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CSc2n[nH]c(-c3ccccc3F)n2)c1C#N	ZINC000009257480	555033433	/nfs/dbraw/zinc/03/34/33/555033433.db2.gz	XKQVSVNZBMCLMW-HNNXBMFYSA-N	0	0	454.531	3.811	50	30		JHEARN
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)CC1	ZINC000009466864	555243321	/nfs/dbraw/zinc/24/33/21/555243321.db2.gz	IPGBLGSABHMJJR-UHFFFAOYSA-N	0	0	491.598	3.974	50	30		JHEARN
Cc1ccc(NC(=O)COc2ccccc2C(=O)c2cc(C#N)c(=O)n(-c3ccccn3)c2)cc1C	ZINC000009540642	555333684	/nfs/dbraw/zinc/33/36/84/555333684.db2.gz	HWPHYVYHBUFUNH-UHFFFAOYSA-N	0	0	478.508	3.970	50	30		JHEARN
Cc1ccc(N(CCC#N)C(=O)COC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc32)cc1	ZINC000013148535	555349620	/nfs/dbraw/zinc/34/96/20/555349620.db2.gz	QLJFIZPDHRUMOI-UHFFFAOYSA-N	0	0	466.497	3.798	50	30		JHEARN
Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CSc2nnc(-c3cccnc3)n2C2CC2)c1C#N	ZINC000009665216	555375506	/nfs/dbraw/zinc/37/55/06/555375506.db2.gz	SCZLTDMGCKRDPI-IBGZPJMESA-N	0	0	477.594	3.875	50	30		JHEARN
Cc1sc2nc(-c3cccnc3)nc(N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)c2c1C	ZINC000009592437	555407104	/nfs/dbraw/zinc/40/71/04/555407104.db2.gz	LYTWILGRFFNMKH-UHFFFAOYSA-N	0	0	490.614	3.753	50	30		JHEARN
Cc1ccccc1C(=O)NCc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1C	ZINC000009601189	555425451	/nfs/dbraw/zinc/42/54/51/555425451.db2.gz	KWUIOMGEQRFXKZ-UHFFFAOYSA-N	0	0	480.619	3.596	50	30		JHEARN
Cc1c(C)n(Cc2ccccc2)c(NC(=O)CSc2nnc(-c3ccncc3)n2C)c1C#N	ZINC000009608552	555435972	/nfs/dbraw/zinc/43/59/72/555435972.db2.gz	OMFLXQMVKKYPSG-UHFFFAOYSA-N	0	0	457.563	3.946	50	30		JHEARN
COc1ccccc1-n1nnnc1SCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccccc1	ZINC000009729152	555463568	/nfs/dbraw/zinc/46/35/68/555463568.db2.gz	XGMLDKQHQDNONU-UHFFFAOYSA-N	0	0	473.562	3.740	50	30		JHEARN
COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC	ZINC000013551847	555492206	/nfs/dbraw/zinc/49/22/06/555492206.db2.gz	DQQISZOLMWDDDG-JOCHJYFZSA-N	0	0	477.517	3.578	50	30		JHEARN
O=C(C1=C(O)C(=O)N([C@H]2CCS(=O)(=O)C2)[C@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1	ZINC000013570631	555509132	/nfs/dbraw/zinc/50/91/32/555509132.db2.gz	QCFNGYMAVUOMCS-WMZOPIPTSA-N	0	0	466.342	3.759	50	30		JHEARN
COc1cccc(NC(=O)CN2CCN(c3nc(-c4ccccc4)c4c(c3C#N)CCC4)CC2)c1	ZINC000013609467	555532774	/nfs/dbraw/zinc/53/27/74/555532774.db2.gz	VVUYFCZYBGZZCC-UHFFFAOYSA-N	0	0	467.573	3.878	50	30		JHEARN
O=C(/C=C/c1cn(C[C@H](O)CN2CCOCC2)c2ccccc12)c1ccc(Br)cc1	ZINC000019901320	555535356	/nfs/dbraw/zinc/53/53/56/555535356.db2.gz	JUERSMYNENOUMR-TYOLEZHBSA-N	0	0	469.379	3.993	50	30		JHEARN
Cc1oc(-n2cccc2)c(C#N)c1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1	ZINC000020003906	555577661	/nfs/dbraw/zinc/57/76/61/555577661.db2.gz	HSQVDPMXIMONSK-UHFFFAOYSA-N	0	0	452.536	3.923	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(F)c2)cc1F	ZINC000013685084	555578831	/nfs/dbraw/zinc/57/88/31/555578831.db2.gz	BCGHJEDEFXOWFV-OAQYLSRUSA-N	0	0	453.445	3.839	50	30		JHEARN
C=CCNC(=O)/C(=C\c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1)NC(=O)c1ccccc1	ZINC000013756580	555610826	/nfs/dbraw/zinc/61/08/26/555610826.db2.gz	QXSFNWDYJHZJRH-HKOYGPOVSA-N	0	0	476.554	3.836	50	30		JHEARN
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000020057708	555620711	/nfs/dbraw/zinc/62/07/11/555620711.db2.gz	NHIGCNNCXDXERB-VWLOTQADSA-N	0	0	494.588	3.783	50	30		JHEARN
COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3cc(OC)c(OC)c(OC)c3)C2)cc1OC	ZINC000020086033	555631626	/nfs/dbraw/zinc/63/16/26/555631626.db2.gz	RBMYSIYUXWXLAY-OYLFLEFRSA-N	0	0	492.532	3.737	50	30		JHEARN
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N\S(=O)(=O)c1ccc(Cl)cc1	ZINC000013843669	555632698	/nfs/dbraw/zinc/63/26/98/555632698.db2.gz	OOCLIWRJCKTXOK-YQMDHOPXSA-N	0	0	493.994	3.552	50	30		JHEARN
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N\S(=O)(=O)c1cccs1	ZINC000013843595	555632702	/nfs/dbraw/zinc/63/27/02/555632702.db2.gz	CHUBZJSHZSFBHS-WVCJAJDESA-N	0	0	469.997	3.605	50	30		JHEARN
COc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(O)c(I)c3)S2)cc1	ZINC000014008616	555668872	/nfs/dbraw/zinc/66/88/72/555668872.db2.gz	HXDFFHQILKNKLJ-OQLLNIDSSA-N	0	0	452.273	3.897	50	30		JHEARN
O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(F)c1	ZINC000020171892	555681095	/nfs/dbraw/zinc/68/10/95/555681095.db2.gz	WWMLTKOOGXJNMO-NFPSEPLVSA-N	0	0	450.510	3.526	50	30		JHEARN
N#Cc1ccccc1Cn1c2ccsc2c(=O)n(CCC(=O)NCc2ccccc2Cl)c1=O	ZINC000010433615	555707455	/nfs/dbraw/zinc/70/74/55/555707455.db2.gz	HQJCWAYJVBFYNF-UHFFFAOYSA-N	0	0	478.961	3.505	50	30		JHEARN
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000020229364	555719686	/nfs/dbraw/zinc/71/96/86/555719686.db2.gz	HBZDACOSHHRLEI-XMMPIXPASA-N	0	0	480.536	3.691	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1F	ZINC000020234128	555725634	/nfs/dbraw/zinc/72/56/34/555725634.db2.gz	WBFYOKXKGPWTGB-OFAXGOBFSA-N	0	0	479.504	3.768	50	30		JHEARN
CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	ZINC000020265047	555747275	/nfs/dbraw/zinc/74/72/75/555747275.db2.gz	GJUBDXXISCFBGB-DEOSSOPVSA-N	0	0	498.576	3.686	50	30		JHEARN
CCCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	ZINC000020265527	555747710	/nfs/dbraw/zinc/74/77/10/555747710.db2.gz	PRFFSTDZPHVAPA-XMMPIXPASA-N	0	0	482.552	3.915	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC	ZINC000020265474	555747728	/nfs/dbraw/zinc/74/77/28/555747728.db2.gz	WQWAKPKRFRKVAJ-XMMPIXPASA-N	0	0	498.551	3.534	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)c3cc(Cl)ccc3[O-])=C(O)C(=O)N2CCC[NH+](C)C)cc1OC	ZINC000020308982	555765415	/nfs/dbraw/zinc/76/54/15/555765415.db2.gz	ZPANSVMHLQDLBA-JOCHJYFZSA-N	0	0	488.968	3.983	50	30		JHEARN
CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2[O-])[C@@H]1c1cccc(Cl)c1	ZINC000020310157	555767976	/nfs/dbraw/zinc/76/79/76/555767976.db2.gz	KATBEDDQQOYURJ-NRFANRHFSA-N	0	0	458.942	3.974	50	30		JHEARN
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC(CCc4ccccc4)CC3)CC2)cc1	ZINC000011228882	555768215	/nfs/dbraw/zinc/76/82/15/555768215.db2.gz	NHVXNPRUADCENW-UHFFFAOYSA-N	0	0	465.619	3.830	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1C(F)(F)F	ZINC000020351255	555780106	/nfs/dbraw/zinc/78/01/06/555780106.db2.gz	MFTVFIXMSFCEPN-LIXBPZJASA-N	0	0	451.441	3.882	50	30		JHEARN
N#Cc1cccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)c1	ZINC000012377436	555966024	/nfs/dbraw/zinc/96/60/24/555966024.db2.gz	PUDVSHCFXDYYCW-UHFFFAOYSA-N	0	0	462.509	3.710	50	30	biogenic,in-vitro	JHEARN
CCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3CCN(Cc4ccccc4)CC3)o2)cc1	ZINC000012421044	555978177	/nfs/dbraw/zinc/97/81/77/555978177.db2.gz	JOFLQODFJGPZAF-UHFFFAOYSA-N	0	0	479.606	3.566	50	30		JHEARN
Cc1ccc(S(=O)(=O)CC(=O)Nc2sc3c(c2C#N)CCN(Cc2ccccc2)C3)cc1	ZINC000015881843	556054044	/nfs/dbraw/zinc/05/40/44/556054044.db2.gz	HASSOOMKHHLYBM-UHFFFAOYSA-N	0	0	465.600	3.899	50	30		JHEARN
C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)/C=C3/N(C)c4ccccc4C3(C)C)cc2)C[C@H](C)O1	ZINC000012561221	556054075	/nfs/dbraw/zinc/05/40/75/556054075.db2.gz	ITEXILLHVGQCCE-WWXVOHRASA-N	0	0	454.592	3.979	50	30		JHEARN
C=CCn1c(Sc2ccc(S(=O)(=O)N(C)C)cc2[N+](=O)[O-])nnc1C1CCCCC1	ZINC000012565472	556062682	/nfs/dbraw/zinc/06/26/82/556062682.db2.gz	CMZUAIZOGBDYEQ-UHFFFAOYSA-N	0	0	451.574	3.822	50	30		JHEARN
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3cccc([N+](=O)[O-])c3)ccc2O1	ZINC000015934766	556072015	/nfs/dbraw/zinc/07/20/15/556072015.db2.gz	OOCSGYWKKWHOTR-MWTRTKDXSA-N	0	0	488.500	3.783	50	30		JHEARN
N#CCn1c(CN2CCN(C(=O)c3cccs3)CC2)nc2scc(-c3ccccc3)c2c1=O	ZINC000023968542	556109440	/nfs/dbraw/zinc/10/94/40/556109440.db2.gz	GGEXBHAFJJXZJU-UHFFFAOYSA-N	0	0	475.599	3.668	50	30		JHEARN
CC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCN([C@H](C#N)c2cccs2)CC1	ZINC000012810892	556115239	/nfs/dbraw/zinc/11/52/39/556115239.db2.gz	QCHRQKZWXNITNG-RBOACUTFSA-N	0	0	468.667	3.814	50	30		JHEARN
C[C@H]1CCc2c(C#N)c(NC(=O)CN3C(=O)N[C@](C)(c4ccc(Cl)cc4)C3=O)sc2C1	ZINC000012973994	556165743	/nfs/dbraw/zinc/16/57/43/556165743.db2.gz	QTSOABFVRBLYAV-AMXDTQDGSA-N	0	0	456.955	3.804	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nc2c3ccccc3[nH]c2c1=O	ZINC000016944350	556182352	/nfs/dbraw/zinc/18/23/52/556182352.db2.gz	REPURDQBMIPRIV-UHFFFAOYSA-N	0	0	450.520	3.812	50	30		JHEARN
COc1cc(C2N=NC(=S)N2N=Cc2c(C)nn(-c3ccccc3)c2C)cc(OC)c1OC	ZINC000017015296	556204258	/nfs/dbraw/zinc/20/42/58/556204258.db2.gz	WEAIAKBZSZSWET-ZMOGYAJESA-N	0	0	464.551	3.944	50	30		JHEARN
C=CCn1c(SCC(=O)NCc2ccccc2CN2CCOCC2)nnc1C1CCCCC1	ZINC000013023649	556212945	/nfs/dbraw/zinc/21/29/45/556212945.db2.gz	XIAWLMSQCOZQED-UHFFFAOYSA-N	0	0	469.655	3.753	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	ZINC000017138075	556224123	/nfs/dbraw/zinc/22/41/23/556224123.db2.gz	OIQJTVHNDXQJGB-NRFANRHFSA-N	0	0	455.507	3.636	50	30		JHEARN
CCCCOc1ccc(N2C(=O)C[C@@H](SC(=N)NN=Cc3ccc(N(C)C)cc3)C2=O)cc1	ZINC000017780859	556266628	/nfs/dbraw/zinc/26/66/28/556266628.db2.gz	DMEURRWKWQIFHP-QZLJHNFXSA-N	0	0	467.595	3.855	50	30		JHEARN
O=S1(=O)CC[C@@H](/N=C/c2cn(-c3ccccc3)nc2-c2ccc(I)cc2)C1	ZINC000026965026	556267217	/nfs/dbraw/zinc/26/72/17/556267217.db2.gz	SWVYDZNPTNZZNR-FNLSEGDXSA-N	0	0	491.354	3.750	50	30		JHEARN
COC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1	ZINC000027533329	556293108	/nfs/dbraw/zinc/29/31/08/556293108.db2.gz	VBBOZJLFAYENPA-QVKFZJNVSA-N	0	0	465.502	3.570	50	30		JHEARN
COc1cc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccc([N+](=O)[O-])cc3)C2)cc(OC)c1OC	ZINC000018198124	556305031	/nfs/dbraw/zinc/30/50/31/556305031.db2.gz	FHGAOYWCDNPZMK-RCDICMHDSA-N	0	0	477.477	3.628	50	30		JHEARN
COc1cc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccc(N(C)C)cc3)C2)cc(OC)c1OC	ZINC000018198249	556305286	/nfs/dbraw/zinc/30/52/86/556305286.db2.gz	SOVFBTIZRNXPSW-UPCLLVRISA-N	0	0	475.549	3.786	50	30		JHEARN
O=c1[nH]c(=O)c2c([nH]1)NC1=C(C(=O)C[C@@H](c3ccco3)C1)[C@H]2c1ccc(F)c(Br)c1	ZINC000018200355	556307797	/nfs/dbraw/zinc/30/77/97/556307797.db2.gz	QIVRHMLHKLUXGZ-MGPLVRAMSA-N	0	0	472.270	3.516	50	30		JHEARN
C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)NCCNC(=O)c2ccccc2)ccc1Cl	ZINC000031028753	556391018	/nfs/dbraw/zinc/39/10/18/556391018.db2.gz	ODKZUWGCIJVYAL-UHFFFAOYSA-N	0	0	498.004	3.881	50	30		JHEARN
CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)C2=C(CC(C)(C)CC2=O)N1	ZINC000019830740	556397687	/nfs/dbraw/zinc/39/76/87/556397687.db2.gz	GKJAAXSCIOUHHG-JLCFBVMHSA-N	0	0	484.505	3.650	50	30	biogenic	JHEARN
CCOC(=O)c1c(C2CC2)csc1NC(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1	ZINC000032768202	556489028	/nfs/dbraw/zinc/48/90/28/556489028.db2.gz	NIRHVVTXSFEYLZ-UHFFFAOYSA-N	0	0	487.603	3.713	50	30		JHEARN
N#Cc1c(COC(=O)CCCNS(=O)(=O)c2cccc(C(F)(F)F)c2)cn2ccccc12	ZINC000032895885	556525682	/nfs/dbraw/zinc/52/56/82/556525682.db2.gz	JUGKHNYBQLYROB-UHFFFAOYSA-N	0	0	465.453	3.632	50	30		JHEARN
C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)NC2CCC(O)CC2)ccc1Cl	ZINC000032958347	556572526	/nfs/dbraw/zinc/57/25/26/556572526.db2.gz	LACUZOMFEXSWOX-UHFFFAOYSA-N	0	0	466.962	3.894	50	30		JHEARN
COc1ccc(C=CC(=O)Nc2cccc(S(=O)(=O)N=C3CCCCCN3)c2)c(OC)c1	ZINC000031421308	563108038	/nfs/dbraw/zinc/10/80/38/563108038.db2.gz	HTOFWBIHIROKSS-ACCUITESSA-N	0	0	457.552	3.607	50	30		JHEARN
N#C[C@H](c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccccc1	ZINC000055412857	569591866	/nfs/dbraw/zinc/59/18/66/569591866.db2.gz	RLRBDWXBAXJUOV-RUZDIDTESA-N	0	0	483.597	3.991	50	30		JHEARN
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1	ZINC000008695049	569593521	/nfs/dbraw/zinc/59/35/21/569593521.db2.gz	ABUKRPSUFMURSK-QFIPXVFZSA-N	0	0	454.954	3.949	50	30		JHEARN
CC(=O)c1ccc(N2CCN(CC(=O)Nc3c(C#N)c(C)c(C)n3Cc3ccco3)CC2)c(F)c1	ZINC000057270806	569595248	/nfs/dbraw/zinc/59/52/48/569595248.db2.gz	BIDXMPLTNDCOBN-UHFFFAOYSA-N	0	0	477.540	3.720	50	30		JHEARN
C=CCn1c2ncccc2nc(N2CCC(NC(=O)Nc3ccc(C)c(Cl)c3)CC2)c1=O	ZINC000064579431	569620333	/nfs/dbraw/zinc/62/03/33/569620333.db2.gz	HKLOHUNYXLGBEW-UHFFFAOYSA-N	0	0	452.946	3.730	50	30		JHEARN
C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CC(=O)Nc2nc3ccccc3s2)c1C	ZINC000064813631	569632067	/nfs/dbraw/zinc/63/20/67/569632067.db2.gz	CNDSVLUAZQZNMQ-UHFFFAOYSA-N	0	0	456.531	3.843	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2nccs2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1	ZINC000034713945	569651426	/nfs/dbraw/zinc/65/14/26/569651426.db2.gz	PXCSVGRARUEHQK-LBPRGKRZSA-N	0	0	462.988	3.796	50	30		JHEARN
C=CCNC(=O)c1cccnc1Oc1ccc(NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1	ZINC000065074583	569657138	/nfs/dbraw/zinc/65/71/38/569657138.db2.gz	JBRMZFITAHAWOO-UHFFFAOYSA-N	0	0	469.519	3.608	50	30		JHEARN
C=CCN1C2=C(C(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2)[C@@H](c2cccc(Cl)c2)NC1=O	ZINC000034792175	569660597	/nfs/dbraw/zinc/66/05/97/569660597.db2.gz	USXWXUVCFCNNNO-HSZRJFAPSA-N	0	0	464.953	3.944	50	30		JHEARN
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)c([N+](=O)[O-])c1	ZINC000034852437	569667157	/nfs/dbraw/zinc/66/71/57/569667157.db2.gz	ASZVMJSYURIZMD-DHXFQYHUSA-N	0	0	470.522	3.858	50	30		JHEARN
C=CCn1c(=O)c2sc(N3CCCCC3)nc2nc1SCC(=O)N1CCc2ccccc2C1	ZINC000065320182	569674537	/nfs/dbraw/zinc/67/45/37/569674537.db2.gz	SQWPVZIFXLVPCB-UHFFFAOYSA-N	0	0	481.647	3.706	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2cccc(C(C)=O)c2)nc2nc(N3CCCCC3)sc2c1=O	ZINC000065320128	569674541	/nfs/dbraw/zinc/67/45/41/569674541.db2.gz	PCDUURRKVQNYBM-UHFFFAOYSA-N	0	0	483.619	3.963	50	30		JHEARN
C=CCn1c(=O)c2sc(N3CCCCC3)nc2nc1SCC(=O)Nc1ccc2c(c1)OCCO2	ZINC000065320124	569674542	/nfs/dbraw/zinc/67/45/42/569674542.db2.gz	AEYAVLARPJLTLZ-UHFFFAOYSA-N	0	0	499.618	3.531	50	30		JHEARN
N#CCCSc1ccc(C(F)(F)F)cc1NC(=O)CN1CCC(NC(=O)C2CC2)CC1	ZINC000065453173	569675461	/nfs/dbraw/zinc/67/54/61/569675461.db2.gz	BFXPZGVDZVIDCP-UHFFFAOYSA-N	0	0	454.518	3.640	50	30		JHEARN
COC(=O)c1ccc(NC2=CC(=NS(=O)(=O)c3ccc(F)cc3)c3ccccc3C2=O)cc1	ZINC000068169349	569691156	/nfs/dbraw/zinc/69/11/56/569691156.db2.gz	JUZOXXQSMUMIGZ-SZXQPVLSSA-N	0	0	464.474	3.983	50	30		JHEARN
C=C(C)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1Cc1ccc(F)cc1	ZINC000089914074	569720315	/nfs/dbraw/zinc/72/03/15/569720315.db2.gz	FJUNKZLICHFRTB-UHFFFAOYSA-N	0	0	488.610	3.822	50	30		JHEARN
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1F	ZINC000095346326	569722363	/nfs/dbraw/zinc/72/23/63/569722363.db2.gz	SAKZWKIQEYQVEU-OAQYLSRUSA-N	0	0	464.453	3.907	50	30		JHEARN
Cc1c(C#N)c(NC(=O)CCn2cnc3ccccc3c2=O)sc1C(=O)Nc1ccccc1	ZINC000095482158	569724875	/nfs/dbraw/zinc/72/48/75/569724875.db2.gz	OBIJNXQEIKZDJJ-UHFFFAOYSA-N	0	0	457.515	3.919	50	30		JHEARN
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(C)cc1	ZINC000095483826	569725330	/nfs/dbraw/zinc/72/53/30/569725330.db2.gz	MCAJDKSBCIXLFS-HSZRJFAPSA-N	0	0	455.518	3.816	50	30		JHEARN
CCCCCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCOCC2)SC1=S	ZINC000095927191	569730503	/nfs/dbraw/zinc/73/05/03/569730503.db2.gz	LVTKJNKGPNKDGU-VLGSPTGOSA-N	0	0	472.636	3.703	50	30		JHEARN
N#CC(C(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]12)c1nc(-c2c(F)cccc2F)cs1	ZINC000097160125	569744728	/nfs/dbraw/zinc/74/47/28/569744728.db2.gz	PNGDHONVDLAFHF-BFZPOMTKSA-N	0	0	462.547	3.990	50	30		JHEARN
O=C1NC(=O)N(c2ccc(F)cc2)[C@@H]2NC(c3ccc(F)cc3)=NC(C(F)(F)F)(C(F)(F)F)[C@@H]12	ZINC000098008430	569749416	/nfs/dbraw/zinc/74/94/16/569749416.db2.gz	VGBNZZWYXICGSS-HIFRSBDPSA-N	0	0	492.326	3.877	50	30		JHEARN
Cc1cccc(N2/C(=N\C(=O)c3ccc(Br)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000100293405	569756932	/nfs/dbraw/zinc/75/69/32/569756932.db2.gz	HARCZTWHTBQRQI-JROKQLJMSA-N	0	0	465.394	3.673	50	30		JHEARN
COC(=O)C1=C(Nc2ccccc2OC)SC(=Cc2ccc(OC)c(OC)c2OC)C1=O	ZINC000036257219	569758941	/nfs/dbraw/zinc/75/89/41/569758941.db2.gz	JCFBIIYGHCQHDS-SFQUDFHCSA-N	0	0	457.504	3.875	50	30		JHEARN
C[C@H](CNC=C1C(=O)CC(c2ccccc2)CC1=O)NC=C1C(=O)CC(c2ccccc2)CC1=O	ZINC000100638356	569765959	/nfs/dbraw/zinc/76/59/59/569765959.db2.gz	UQNSRENMIZPAHQ-YUVSOPLDSA-N	0	0	470.569	3.754	50	30		JHEARN
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cccc(OCC)c3n2C)cc1	ZINC000100820365	569770948	/nfs/dbraw/zinc/77/09/48/569770948.db2.gz	MJQBZWXDMDXNRZ-VHXPQNKSSA-N	0	0	471.604	3.742	50	30		JHEARN
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(OC)ccc3n2CC)cc1	ZINC000100821071	569771093	/nfs/dbraw/zinc/77/10/93/569771093.db2.gz	AOPZHGVSMKSPNE-VHXPQNKSSA-N	0	0	471.604	3.835	50	30		JHEARN
CCCCCCCCN1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2NCCO)SC1=S	ZINC000100854799	569772344	/nfs/dbraw/zinc/77/23/44/569772344.db2.gz	JMWMDGSOKNYGPF-OBGWFSINSA-N	0	0	474.652	3.969	50	30		JHEARN
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3ccccc3n2CCOCC)cc1	ZINC000100873341	569773287	/nfs/dbraw/zinc/77/32/87/569773287.db2.gz	STARUIMLSLQDLD-IZHYLOQSSA-N	0	0	485.631	3.843	50	30		JHEARN
C#CCn1c2c(cccc2OCC)s/c1=N\C(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1	ZINC000100909876	569775219	/nfs/dbraw/zinc/77/52/19/569775219.db2.gz	BIHJLIUHWYZCSJ-VHXPQNKSSA-N	0	0	471.604	3.506	50	30		JHEARN
C=CCOC(=O)C1=C(C)Nc2nc(SCC(C)C)[nH]c(=O)c2[C@@H]1c1ccc(C(=O)OC)cc1	ZINC000101238398	569787784	/nfs/dbraw/zinc/78/77/84/569787784.db2.gz	ZXOUFTABZAINEX-GOSISDBHSA-N	0	0	469.563	3.865	50	30		JHEARN
COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1OC	ZINC000101249207	569788042	/nfs/dbraw/zinc/78/80/42/569788042.db2.gz	PLRXHJNRIGJJLF-FBLLAGFSSA-N	0	0	485.496	3.635	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCOCC3)N2[C@@H]1c1ccc(C)cc1C	ZINC000101716185	569803307	/nfs/dbraw/zinc/80/33/07/569803307.db2.gz	RDCSFTOSBMEFLD-HSZRJFAPSA-N	0	0	467.591	3.856	50	30		JHEARN
O=C([O-])c1ccc(NC(=[NH+]C[C@H]2CCCO2)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1	ZINC000102590590	569814452	/nfs/dbraw/zinc/81/44/52/569814452.db2.gz	DKLRZZPWWWYKSW-OAQYLSRUSA-N	0	0	476.499	3.982	50	30		JHEARN
C=CCN1C(=S)N=NC1c1sc(NC(=O)c2ccc(CNC(=O)NC(C)C)cc2)nc1C	ZINC000040051600	569815120	/nfs/dbraw/zinc/81/51/20/569815120.db2.gz	DFLZGXDXNHEYMH-UHFFFAOYSA-N	0	0	471.612	3.645	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(I)cc1	ZINC000102927728	569826882	/nfs/dbraw/zinc/82/68/82/569826882.db2.gz	DQXHJXSFGDLRQZ-HVESIFNPSA-N	0	0	481.286	3.651	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cc(OC)c(OC)c(OC)c1	ZINC000102928038	569827048	/nfs/dbraw/zinc/82/70/48/569827048.db2.gz	LLLWJNFNUCBFTO-YDJIHCHBSA-N	0	0	475.925	3.824	50	30		JHEARN
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3ccccc3F)oc21	ZINC000102933029	569829059	/nfs/dbraw/zinc/82/90/59/569829059.db2.gz	WHNOMLBMOWTYMK-ZHHPLPSFSA-N	0	0	494.519	3.725	50	30		JHEARN
CCCCCCCC(=O)N1CCN(C(=O)[C@H](NC(=O)c2cccc([N+](=O)[O-])c2)C(C)C)C[C@@H]1C	ZINC000102992456	569830806	/nfs/dbraw/zinc/83/08/06/569830806.db2.gz	BWCBWTVKSLUMQQ-WMZHIEFXSA-N	0	0	474.602	3.769	50	30		JHEARN
CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1/C(=N/Cc2ccccc2)SCC1(C)C	ZINC000103026523	569832018	/nfs/dbraw/zinc/83/20/18/569832018.db2.gz	KMBZKZGAEAZSIQ-VXJVBQPQSA-N	0	0	471.648	3.673	50	30		JHEARN
COc1cc(OC)cc(C(=O)N=C(NCc2ccncc2)Nc2cc(OC)c(OC)c(OC)c2)c1	ZINC000045940320	569840425	/nfs/dbraw/zinc/84/04/25/569840425.db2.gz	ZYJGEHNPMFXHOK-UHFFFAOYSA-N	0	0	480.521	3.523	50	30		JHEARN
COc1ccc(C(=O)N=C(NCc2ccncc2)Nc2cc(OC)c(OC)c(OC)c2)cc1	ZINC000045940479	569840479	/nfs/dbraw/zinc/84/04/79/569840479.db2.gz	NNNDPEILTPKCBR-UHFFFAOYSA-N	0	0	450.495	3.514	50	30		JHEARN
CC(=O)Nc1cccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2cccc(Br)c2)c1	ZINC000046132790	569844873	/nfs/dbraw/zinc/84/48/73/569844873.db2.gz	DDQULELGWPOIHD-IBGZPJMESA-N	0	0	459.344	3.784	50	30		JHEARN
COc1cc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2cccc(Br)c2)cc(OC)c1OC	ZINC000046132814	569844883	/nfs/dbraw/zinc/84/48/83/569844883.db2.gz	AXCYUGFBCZKRJH-KRWDZBQOSA-N	0	0	492.370	3.852	50	30		JHEARN
N#Cc1ccc(OCCOC(=O)c2cccnc2SCC(=O)Nc2ccc3c(c2)OCO3)cc1	ZINC000049573790	569848703	/nfs/dbraw/zinc/84/87/03/569848703.db2.gz	ICJMMBSUPMJNBL-UHFFFAOYSA-N	0	0	477.498	3.649	50	30		JHEARN
Cc1ccc(C=CC(=O)c2ccc(N3C(=O)C[C@@H](SC(=S)N4CCOCC4)C3=O)cc2)cc1	ZINC000113559940	569861890	/nfs/dbraw/zinc/86/18/90/569861890.db2.gz	ROMCODLMTWYYBW-NOUTYMABSA-N	0	0	480.611	3.873	50	30		JHEARN
COc1ccc(-c2csc(C(C#N)C(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)n2)cc1	ZINC000222158296	569883841	/nfs/dbraw/zinc/88/38/41/569883841.db2.gz	SFZWSODSTVTUPT-LQJIQPLVSA-N	0	0	456.593	3.721	50	30		JHEARN
N#CC(C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]21)c1nc(-c2c(F)cccc2F)cs1	ZINC000222048171	569883844	/nfs/dbraw/zinc/88/38/44/569883844.db2.gz	PNGDHONVDLAFHF-DEZHIDQISA-N	0	0	462.547	3.990	50	30		JHEARN
Cc1ccc(/N=C2/c3ccccc3N(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1	ZINC000226758873	570038314	/nfs/dbraw/zinc/03/83/14/570038314.db2.gz	CJQSYZWBAUBBSX-OHYPFYFLSA-N	0	0	468.557	3.966	50	30		JHEARN
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1coc2ccccc2c1=O	ZINC000229938858	570042533	/nfs/dbraw/zinc/04/25/33/570042533.db2.gz	VCPCJKKYEPENLL-COYFIRLBSA-N	0	0	479.529	3.748	50	30		JHEARN
C=CCOC[C@H](O)CN(CC=C)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1	ZINC000230110950	570045006	/nfs/dbraw/zinc/04/50/06/570045006.db2.gz	HOYDYUQCQOSOHD-ZJSXRUAMSA-N	0	0	470.635	3.613	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cc(OC)c(O)c(OC)c1	ZINC000239235463	570049657	/nfs/dbraw/zinc/04/96/57/570049657.db2.gz	WAKDZFYFKWNUJD-DLQQFWPKSA-N	0	0	499.560	3.508	50	30		JHEARN
O=C(Nc1ccc(Cl)c(Cl)c1)[C@@H]1CC(=O)N=C(NN=Cc2ccc3c(c2)OCO3)S1	ZINC000239339010	570051016	/nfs/dbraw/zinc/05/10/16/570051016.db2.gz	LOXNCPZHGLSJRC-INIZCTEOSA-N	0	0	465.318	3.672	50	30		JHEARN
C[C@@H]1CCc2c(C#N)c(NC(=O)c3ccc(S(=O)(=O)N(C)C[C@H]4CCCO4)cc3)sc2C1	ZINC000245187645	570054499	/nfs/dbraw/zinc/05/44/99/570054499.db2.gz	ZRZJNFVCFSPKOJ-NVXWUHKLSA-N	0	0	473.620	3.796	50	30		JHEARN
C=CC[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1OC)[C@H](C)C(C)(C)O	ZINC000245329104	570066151	/nfs/dbraw/zinc/06/61/51/570066151.db2.gz	QUDATANIVNZBTF-UYAOXDASSA-N	0	0	458.624	3.909	50	30		JHEARN
N#Cc1ccccc1N1CCN2c3ccc(C(F)(F)F)cc3C[C@H](C(=O)NC[C@@H]3CCCO3)[C@H]2C1	ZINC000247639610	570068641	/nfs/dbraw/zinc/06/86/41/570068641.db2.gz	GKHKJXIEIZTIMG-AWRGLXIESA-N	0	0	484.522	3.740	50	30		JHEARN
Cc1ccc(S(=O)(=O)NN=Cc2cn(Cc3ccccc3)nc2-c2cccnc2)cc1[N+](=O)[O-]	ZINC000252463026	570081427	/nfs/dbraw/zinc/08/14/27/570081427.db2.gz	YHLSFXSTRHLTIX-UHFFFAOYSA-N	0	0	476.518	3.522	50	30		JHEARN
CCOc1cc(/C=C2/SC(=Nc3ccc(OC)cc3)N(C)C2=O)ccc1OCC(=O)OC	ZINC000252591902	570084170	/nfs/dbraw/zinc/08/41/70/570084170.db2.gz	BDBLALFZONLLNB-JTKXPSIUSA-N	0	0	456.520	3.880	50	30		JHEARN
Clc1ccc(-c2ccc(C=NN=c3cc(N4CCOCC4)[nH]c(N4CCOCC4)n3)o2)cc1	ZINC000252596538	570084664	/nfs/dbraw/zinc/08/46/64/570084664.db2.gz	CKBQHMOUKQZWHR-UHFFFAOYSA-N	0	0	468.945	3.509	50	30		JHEARN
COc1ccc(C(=O)Nc2cccc(C(C)=NNS(=O)(=O)c3ccc(C)cc3)c2)cc1OC	ZINC000252604585	570085359	/nfs/dbraw/zinc/08/53/59/570085359.db2.gz	GAPGDTHLKYVWOE-UHFFFAOYSA-N	0	0	467.547	3.967	50	30		JHEARN
Cc1cccc(N2C(=NC(=O)c3ccc(Br)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000252607337	570085597	/nfs/dbraw/zinc/08/55/97/570085597.db2.gz	HARCZTWHTBQRQI-SJORKVTESA-N	0	0	465.394	3.673	50	30		JHEARN
Cc1c(NC(=S)NN=CC(Cl)=Cc2ccc([N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C	ZINC000252607102	570085611	/nfs/dbraw/zinc/08/56/11/570085611.db2.gz	GYBGFPGGRSELJI-PCDINDCISA-N	0	0	470.942	3.945	50	30		JHEARN
CCOc1cc(C=NNC(N)=S)ccc1OCC(=O)Nc1cc(C)c(C)cc1Br	ZINC000252607829	570085744	/nfs/dbraw/zinc/08/57/44/570085744.db2.gz	HEWSBPLYECAGIZ-UHFFFAOYSA-N	0	0	479.400	3.649	50	30		JHEARN
CCN1C(=O)/C(=C/c2ccc(OCC(=O)OC)c(OC)c2)SC1=Nc1ccc(OC)cc1	ZINC000252626121	570088450	/nfs/dbraw/zinc/08/84/50/570088450.db2.gz	QWZQLTJNELHWFG-KHSCPFDSSA-N	0	0	456.520	3.880	50	30		JHEARN
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4c[nH]c5ccccc45)c(=O)n32)cc1	ZINC000252676014	570093419	/nfs/dbraw/zinc/09/34/19/570093419.db2.gz	VSIKNHUKYKVPJC-VWLOTQADSA-N	0	0	499.592	3.844	50	30		JHEARN
COc1ccc([C@H]2O[C@H]2C(=O)c2c(Br)c(OC)c3c(c2OC)OCO3)cc1OC	ZINC000253471665	570099473	/nfs/dbraw/zinc/09/94/73/570099473.db2.gz	WYCAVTDVMLMKGF-QAPCUYQASA-N	0	0	467.268	3.535	50	30		JHEARN
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N5CCC[C@H]5C(=O)OC)CC[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000253499656	570101052	/nfs/dbraw/zinc/10/10/52/570101052.db2.gz	LVZNVGXDIBZHPV-YAVNNWESSA-N	0	0	496.648	3.850	50	30	biogenic	JHEARN
COc1ccc(C(=O)C2=Cc3c(OC)c4c(c(Br)c3CCN2C)OCO4)cc1OC	ZINC000263586110	570171596	/nfs/dbraw/zinc/17/15/96/570171596.db2.gz	QHBPQPQHRKJZSR-UHFFFAOYSA-N	0	0	476.323	3.915	50	30	biogenic	JHEARN
N#Cc1cc2c(cc1NC(=O)c1cc(S(=O)(=O)N3CCCC3)c(Cl)cc1Cl)OCO2	ZINC000001421022	194117742	/nfs/dbraw/zinc/11/77/42/194117742.db2.gz	VAHCKGFYBZOZGW-UHFFFAOYSA-N	0	0	468.318	3.631	50	30		JHEARN
C=CCN1C(=O)/C(=C/c2ccc(OS(=O)(=O)c3ccc(F)cc3)c(OC)c2)SC1=S	ZINC000002988476	194195932	/nfs/dbraw/zinc/19/59/32/194195932.db2.gz	ARMYTLNIPCPJNA-LDADJPATSA-N	0	0	465.549	3.989	50	30		JHEARN
CN1c2ccccc2C(C)(C)/C1=C\C(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1	ZINC000003203439	194238801	/nfs/dbraw/zinc/23/88/01/194238801.db2.gz	KNGPUWYLMSXQRP-HKOYGPOVSA-N	0	0	454.592	3.521	50	30		JHEARN
N#CCCN(C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1ccccc1	ZINC000003318604	194279978	/nfs/dbraw/zinc/27/99/78/194279978.db2.gz	ZJALRIRFXQGECB-UHFFFAOYSA-N	0	0	489.981	3.618	50	30		JHEARN
Cc1c2ccc3ccccc3c2oc1C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	ZINC000003325308	194282963	/nfs/dbraw/zinc/28/29/63/194282963.db2.gz	RZBFEUGABJWNEF-UHFFFAOYSA-N	0	0	459.527	3.913	50	30		JHEARN
C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cc(C(=O)O[C@H](C)C(N)=O)ccc1Cl	ZINC000003367606	194303975	/nfs/dbraw/zinc/30/39/75/194303975.db2.gz	UIQNVLPOHPIBKH-GFCCVEGCSA-N	0	0	490.887	3.771	50	30		JHEARN
CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c1	ZINC000003371223	194305589	/nfs/dbraw/zinc/30/55/89/194305589.db2.gz	WVXDQPNTKVPQNC-OAHLLOKOSA-N	0	0	489.619	3.571	50	30		JHEARN
COc1cc(NC(=O)c2ccco2)c(C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)cc1OC	ZINC000003378675	194308780	/nfs/dbraw/zinc/30/87/80/194308780.db2.gz	FYCULJSPYXSJCU-UHFFFAOYSA-N	0	0	483.864	3.870	50	30		JHEARN
CC(=O)Nc1ccc(SCC(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1	ZINC000003379960	194309364	/nfs/dbraw/zinc/30/93/64/194309364.db2.gz	DTOCUCDFDJCLTD-CYBMUJFWSA-N	0	0	457.577	3.977	50	30		JHEARN
N#CCSc1ccccc1NC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O	ZINC000003407974	194314254	/nfs/dbraw/zinc/31/42/54/194314254.db2.gz	YULBCDKINFGIIP-UHFFFAOYSA-N	0	0	456.527	3.736	50	30		JHEARN
N#CCCN(C(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)c1ccccc1	ZINC000003427241	194320699	/nfs/dbraw/zinc/32/06/99/194320699.db2.gz	MUOSLULAMWOKGP-UHFFFAOYSA-N	0	0	467.481	3.586	50	30		JHEARN
Cc1ccccc1C(=O)N[C@]1(C(F)(F)F)C(=O)N(C[C@H]2CCCO2)C2=C1C(=O)CC(C)(C)C2	ZINC000004174618	194382771	/nfs/dbraw/zinc/38/27/71/194382771.db2.gz	DVGDBZPNAIMRAV-CMJOXMDJSA-N	0	0	464.484	3.690	50	30		JHEARN
COc1ccc(C2=C(C(C)=O)Sc3nnc(-c4ccc(C)cc4)n3N2C(C)=O)cc1OC	ZINC000008601816	194467209	/nfs/dbraw/zinc/46/72/09/194467209.db2.gz	LFWHLISNMRVWNJ-UHFFFAOYSA-N	0	0	450.520	3.819	50	30		JHEARN
O=C(N=C1NC=C(c2ccccc2)C([N+](=O)[O-])=CN1c1ccccn1)c1ccc([N+](=O)[O-])cc1	ZINC000009086986	194523210	/nfs/dbraw/zinc/52/32/10/194523210.db2.gz	NFTQZSXQYDLVDM-UHFFFAOYSA-N	0	0	456.418	3.755	50	30		JHEARN
CCOc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4sccc4C#N)cc3C2=O)cc1	ZINC000009284382	194659858	/nfs/dbraw/zinc/65/98/58/194659858.db2.gz	REAMEBGQDJPQQT-UHFFFAOYSA-N	0	0	475.482	3.615	50	30		JHEARN
COc1ccc(-c2nnc(SCC(=O)Nc3sccc3C#N)n2C[C@H]2CCCO2)cc1	ZINC000009766934	194951249	/nfs/dbraw/zinc/95/12/49/194951249.db2.gz	NTHBQDDPQTWASN-QGZVFWFLSA-N	0	0	455.565	3.797	50	30		JHEARN
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)Nc1sc2c(c1C#N)CCCC2	ZINC000012624531	195058948	/nfs/dbraw/zinc/05/89/48/195058948.db2.gz	QTKOGNFRSQNZQI-NRFANRHFSA-N	0	0	469.563	3.931	50	30		JHEARN
CCOc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3sc4c(c3C#N)CCCCC4)CC2=O)cc1	ZINC000020973169	195258026	/nfs/dbraw/zinc/25/80/26/195258026.db2.gz	XZRNJICMUSALQY-MRXNPFEDSA-N	0	0	481.574	3.822	50	30		JHEARN
C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)N2CCC[C@H](NC(=O)CC)C2)ccc1Cl	ZINC000062620994	195427881	/nfs/dbraw/zinc/42/78/81/195427881.db2.gz	VGBHGHISWBSKEJ-IBGZPJMESA-N	0	0	490.025	3.852	50	30		JHEARN
Cc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000102368676	130122009	/nfs/dbraw/zinc/12/20/09/130122009.db2.gz	ZNHFWJRQCUTAML-IUKMQXEJSA-N	0	0	478.589	3.926	50	30		JHEARN
Cc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000102368689	130122136	/nfs/dbraw/zinc/12/21/36/130122136.db2.gz	PCOJLRFOSPAFBR-SBXHHDGASA-N	0	0	464.562	3.536	50	30		JHEARN
COc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000102507108	130161758	/nfs/dbraw/zinc/16/17/58/130161758.db2.gz	MQGUFFUTYFEIIK-NPJIAGGLSA-N	0	0	494.588	3.626	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(OC)c2OC)cc1C	ZINC000102704464	130249885	/nfs/dbraw/zinc/24/98/85/130249885.db2.gz	FGLVIVAAHNUHQK-MRJHHRETSA-N	0	0	464.474	3.944	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCCOC)cc1OC	ZINC000102712065	130258614	/nfs/dbraw/zinc/25/86/14/130258614.db2.gz	ZIJKWZPAXUMWGZ-ZHHPLPSFSA-N	0	0	469.534	3.869	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2OC)cc1OC	ZINC000102733488	130277527	/nfs/dbraw/zinc/27/75/27/130277527.db2.gz	ZMOQVQUJQMZERD-JBCNATCCSA-N	0	0	450.447	3.635	50	30		JHEARN
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc(OC)c2OC)nc1C	ZINC000102806177	130313562	/nfs/dbraw/zinc/31/35/62/130313562.db2.gz	GLQOXZCCZFYRKN-SELCWUDQSA-N	0	0	494.525	3.882	50	30		JHEARN
CCCOc1ccc(N2C(=O)C[C@@H](SC(=NCC)Nc3ccc4c(c3)OCO4)C2=O)cc1	ZINC000102845456	130321513	/nfs/dbraw/zinc/32/15/13/130321513.db2.gz	SYOAZPZWFPHCCO-HXUWFJFHSA-N	0	0	455.536	3.866	50	30		JHEARN
CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCOC)c1	ZINC000102876927	130349624	/nfs/dbraw/zinc/34/96/24/130349624.db2.gz	KEQYUBOOQVUYJG-KZVIGXRYSA-N	0	0	451.519	3.867	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(OC)c(OC)c1	ZINC000102885707	130366712	/nfs/dbraw/zinc/36/67/12/130366712.db2.gz	WZURLZOFYFTPRL-AYWGPLOBSA-N	0	0	469.534	3.949	50	30		JHEARN
O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCCO2	ZINC000102890295	130371599	/nfs/dbraw/zinc/37/15/99/130371599.db2.gz	GHXAUXGAEMVYEV-ZHHPLPSFSA-N	0	0	472.453	3.988	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1cc(OC)c(OC)c(OC)c1	ZINC000102890759	130372177	/nfs/dbraw/zinc/37/21/77/130372177.db2.gz	LAZMARZJGWMOFU-ZHHPLPSFSA-N	0	0	499.560	3.958	50	30		JHEARN
CN(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)cc1	ZINC000102892124	130374068	/nfs/dbraw/zinc/37/40/68/130374068.db2.gz	SHNSAQUWENWRIV-NXLSWJSLSA-N	0	0	471.513	3.541	50	30		JHEARN
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(O)c(OC)c2)cc1	ZINC000102892988	130375319	/nfs/dbraw/zinc/37/53/19/130375319.db2.gz	YRIWHPQLKQLAFY-HOGKFDNTSA-N	0	0	455.507	3.648	50	30		JHEARN
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1	ZINC000102894817	130377365	/nfs/dbraw/zinc/37/73/65/130377365.db2.gz	ZTTSNHGGDURPBS-AYWGPLOBSA-N	0	0	499.560	3.959	50	30		JHEARN
C#CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3ccccc3)n2)cc1OC	ZINC000015670310	518327796	/nfs/dbraw/zinc/32/77/96/518327796.db2.gz	QKZVSEMOODMQFO-IBGZPJMESA-N	0	0	466.501	3.527	50	30		JHEARN
C#CCOc1cccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3ccc(OC)cc3)n2)c1	ZINC000015867990	518333175	/nfs/dbraw/zinc/33/31/75/518333175.db2.gz	PRYWHKKMNNXWBV-OAQYLSRUSA-N	0	0	466.501	3.527	50	30		JHEARN
C=C(Cl)CSc1nnc(CCNC(=O)c2ccc3c(c2)OCO3)n1-c1ccc(F)cc1	ZINC000012508479	518652914	/nfs/dbraw/zinc/65/29/14/518652914.db2.gz	XEICOICQJSIEQE-UHFFFAOYSA-N	0	0	460.918	3.952	50	30		JHEARN
C=CCN(C(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)O[C@@H](C)C2)c1)c1nc2c(s1)CCCC2	ZINC000015969032	518740500	/nfs/dbraw/zinc/74/05/00/518740500.db2.gz	FRIGORQTLQRSPG-CALCHBBNSA-N	0	0	475.636	3.653	50	30		JHEARN
C=CCN(CC(=O)N(CCc1ccccc1)Cc1ccco1)C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	ZINC000035765279	518744943	/nfs/dbraw/zinc/74/49/43/518744943.db2.gz	WHTRBUWISGVGPH-UHFFFAOYSA-N	0	0	492.488	3.996	50	30		JHEARN
C=CCN(CC(=O)Nc1ccc(N2CCN(C(=O)NC3CCCCC3)CC2)cc1)C(=O)C1CCCC1	ZINC000036013572	518758009	/nfs/dbraw/zinc/75/80/09/518758009.db2.gz	GYDSOPQPXWZCQN-UHFFFAOYSA-N	0	0	495.668	3.994	50	30		JHEARN
C=CCN(CC(=O)Nc1nc(-c2ccc(Cl)cc2)cn1-c1ccc(OC)cc1)C(=O)COC	ZINC000036061002	518758916	/nfs/dbraw/zinc/75/89/16/518758916.db2.gz	DMACQIZMAXJOJL-UHFFFAOYSA-N	0	0	468.941	3.801	50	30		JHEARN
C=CCN(CC=C)C(=O)c1cn(Cc2ccccn2)cc(C(=O)NC2CCCCCCC2)c1=O	ZINC000012154573	518768267	/nfs/dbraw/zinc/76/82/67/518768267.db2.gz	UFWVEBJLUHNINB-UHFFFAOYSA-N	0	0	462.594	3.949	50	30		JHEARN
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCN(C(C)=O)CC2)c1	ZINC000032980244	518811207	/nfs/dbraw/zinc/81/12/07/518811207.db2.gz	WNROWQGNALKJGT-UHFFFAOYSA-N	0	0	496.416	3.679	50	30		JHEARN
C=CCN1C(=O)N[C@H](c2ccccc2Cl)C(C(=O)OCC)=C1CN1CCC(C(=O)OCC)CC1	ZINC000035991413	518840333	/nfs/dbraw/zinc/84/03/33/518840333.db2.gz	BCSAFYKURYHOSV-JOCHJYFZSA-N	0	0	490.000	3.685	50	30		JHEARN
C=CCN1C(=O)N[C@@H](c2ccccc2Cl)C(C(=O)OCC)=C1CN1CCC(C(=O)OCC)CC1	ZINC000035991412	518841040	/nfs/dbraw/zinc/84/10/40/518841040.db2.gz	BCSAFYKURYHOSV-QFIPXVFZSA-N	0	0	490.000	3.685	50	30		JHEARN
C=CCN1C(=O)[C@]2(SC1=S)[C@@H](c1cccc(F)c1)CN(C)[C@@]21c2cc(F)ccc2N(C)C1=O	ZINC000043732453	518848804	/nfs/dbraw/zinc/84/88/04/518848804.db2.gz	UXQCSAHOXKOJMJ-DQMJNTIXSA-N	0	0	485.581	3.651	50	30		JHEARN
C=CCN1C(=S)N(c2ccc(C(=O)OCC)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(OCC)cc1	ZINC000016319680	518853175	/nfs/dbraw/zinc/85/31/75/518853175.db2.gz	QFTMOTJORCVAOW-NRFANRHFSA-N	0	0	481.574	3.779	50	30		JHEARN
C=CCN1C2=C(C(=O)N([C@@H](C(=O)NCC(C)C)c3ccccc3)C2)[C@@H](c2cccc(F)c2)NC1=O	ZINC000035968662	518855602	/nfs/dbraw/zinc/85/56/02/518855602.db2.gz	RXCJLCSBMKOIHN-DNQXCXABSA-N	0	0	476.552	3.688	50	30		JHEARN
C=CCN1C2=C(C(=O)N([C@H](Cc3ccccc3)C(=O)NCC(C)C)C2)[C@H](c2cccc(C)c2)NC1=O	ZINC000035965602	518857366	/nfs/dbraw/zinc/85/73/66/518857366.db2.gz	VBLXTMRZDNQACH-BVAGGSTKSA-N	0	0	486.616	3.727	50	30		JHEARN
C=CCN1c2cc(NS(=O)(=O)c3ccc(NC(C)=O)cc3C)ccc2OCC(C)(C)C1=O	ZINC000009171409	518874905	/nfs/dbraw/zinc/87/49/05/518874905.db2.gz	FUDKOFOIHBQQMJ-UHFFFAOYSA-N	0	0	457.552	3.692	50	30		JHEARN
C=CCN1c2ccccc2[C@]2(c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2C[C@@H]2CCCO2)C1=O	ZINC000016753228	518880695	/nfs/dbraw/zinc/88/06/95/518880695.db2.gz	JDTSZDWMUITLAS-JMQGSBJISA-N	0	0	470.525	3.821	50	30	biogenic	JHEARN
C=CCNC(=O)c1ccc(Sc2ccc(NS(=O)(=O)c3ccc(OC)c(OC)c3)cc2)nc1	ZINC000033138565	518938470	/nfs/dbraw/zinc/93/84/70/518938470.db2.gz	AOTFNLAQLGKRTA-UHFFFAOYSA-N	0	0	485.587	3.967	50	30		JHEARN
C=CCNC(=O)c1cn(Cc2ccc(C)o2)cc(C(=O)NCc2cccc3ccccc32)c1=O	ZINC000015070840	518944963	/nfs/dbraw/zinc/94/49/63/518944963.db2.gz	ROVAKAGQZWLOOE-UHFFFAOYSA-N	0	0	455.514	3.797	50	30		JHEARN
C=CCOC[C@H](O)CN(Cc1nc(=O)c2c(-c3ccc(OC)c(OC)c3)csc2[nH]1)CC(C)C	ZINC000036207698	518996933	/nfs/dbraw/zinc/99/69/33/518996933.db2.gz	BFRANZKMFUKXEH-GOSISDBHSA-N	0	0	487.622	3.690	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(O)c(OCC)c2)cc1	ZINC000016731709	519018939	/nfs/dbraw/zinc/01/89/39/519018939.db2.gz	FIYZXXSBDYDBEM-HSZRJFAPSA-N	0	0	467.518	3.971	50	30		JHEARN
C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCOC)[C@]23c2ccccc2N(CCC)C3=O)cc1	ZINC000009557101	519021086	/nfs/dbraw/zinc/02/10/86/519021086.db2.gz	IHGWSPAKIUXEQK-MUUNZHRXSA-N	0	0	490.556	3.777	50	30		JHEARN
C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@@]23c2ccccc2N(CCC)C3=O)cc1C	ZINC000009557631	519022800	/nfs/dbraw/zinc/02/28/00/519022800.db2.gz	IIKQMIXLYBQJKX-NDEPHWFRSA-N	0	0	490.556	3.695	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(OCC)c(OC)c2)cc1	ZINC000016735004	519023255	/nfs/dbraw/zinc/02/32/55/519023255.db2.gz	TZXHZZUEZFGFRQ-QHCPKHFHSA-N	0	0	467.518	3.883	50	30		JHEARN
C=CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(N3CCCC3)nn2)cc1OC	ZINC000065362192	519044308	/nfs/dbraw/zinc/04/43/08/519044308.db2.gz	VSJJZGOJJBZTSK-SFHVURJKSA-N	0	0	460.538	3.618	50	30		JHEARN
C=CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	ZINC000016730604	519048818	/nfs/dbraw/zinc/04/88/18/519048818.db2.gz	ZPVYNKGBKFOWAR-VWLOTQADSA-N	0	0	492.572	3.561	50	30		JHEARN
C=CCOc1cccc(C(=O)N2CCC([C@]3(CC)NC(=O)N(CCc4scnc4C)C3=O)CC2)c1	ZINC000011910544	519051422	/nfs/dbraw/zinc/05/14/22/519051422.db2.gz	GNBYXSAFEAVQIN-SANMLTNESA-N	0	0	496.633	3.812	50	30		JHEARN
C=CCSc1nnc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2c(C)cc(C)cc2C)s1	ZINC000025887779	519089566	/nfs/dbraw/zinc/08/95/66/519089566.db2.gz	VXVCTSDUDHRACB-OAHLLOKOSA-N	0	0	452.627	3.533	50	30		JHEARN
C=CCn1c(CCC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1ccccc1OC	ZINC000016426363	519176134	/nfs/dbraw/zinc/17/61/34/519176134.db2.gz	MXMWAQMADFJMGV-UHFFFAOYSA-N	0	0	469.542	3.914	50	30		JHEARN
C=CCn1c(CN(CCOC)C(=O)c2ccc(C)cc2)cnc1S(=O)(=O)Cc1ccccc1	ZINC000036031120	519179505	/nfs/dbraw/zinc/17/95/05/519179505.db2.gz	XEWXSQOHXZKJPD-UHFFFAOYSA-N	0	0	467.591	3.640	50	30		JHEARN
C=CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)Nc1nnc(C)s1	ZINC000009263905	519187899	/nfs/dbraw/zinc/18/78/99/519187899.db2.gz	LQMMNTZBOJPFQR-UHFFFAOYSA-N	0	0	456.597	3.813	50	30		JHEARN
C=CCn1c(SCC(=O)N(CC(=O)OCC)c2ccc(F)cc2)nnc1-c1ccccc1	ZINC000009283474	519198859	/nfs/dbraw/zinc/19/88/59/519198859.db2.gz	SCRYBIKAFBWDAF-UHFFFAOYSA-N	0	0	454.527	3.959	50	30		JHEARN
C=CCn1c(SCC(=O)NCC(=O)Nc2cccc(C)c2C)nnc1-c1ccc([N+](=O)[O-])cc1	ZINC000009284932	519206472	/nfs/dbraw/zinc/20/64/72/519206472.db2.gz	WNBMPJXAKIDILQ-UHFFFAOYSA-N	0	0	480.550	3.503	50	30		JHEARN
C=CCn1c(SCc2nc(N)nc(Nc3ccccc3)n2)nnc1[C@@H]1COc2ccccc2O1	ZINC000009789024	519247351	/nfs/dbraw/zinc/24/73/51/519247351.db2.gz	BIFPYQXITPKAHS-SFHVURJKSA-N	0	0	474.550	3.780	50	30		JHEARN
C=CCn1c(S[C@@H](C)C(=O)Nc2nc(C)cs2)nnc1[C@H](C)NC(=O)c1ccccc1F	ZINC000009328905	519253647	/nfs/dbraw/zinc/25/36/47/519253647.db2.gz	QXJFLNPVUFYCSO-KBPBESRZSA-N	0	0	474.587	3.978	50	30		JHEARN
C=CCn1c(S[C@H](C)C(=O)c2ccc(NS(C)(=O)=O)cc2)nnc1-c1ccccc1OC	ZINC000009467463	519257965	/nfs/dbraw/zinc/25/79/65/519257965.db2.gz	UBWFECVQSNYCRX-OAHLLOKOSA-N	0	0	472.592	3.875	50	30		JHEARN
C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CCC(=O)Nc2ccc(OC)cc2OC)c1C	ZINC000021807221	519270661	/nfs/dbraw/zinc/27/06/61/519270661.db2.gz	NFHOPPZYHYEXLT-UHFFFAOYSA-N	0	0	473.533	3.641	50	30		JHEARN
C=CCn1cc(C(=O)N2CCc3ccccc32)c(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc21	ZINC000009731313	519275348	/nfs/dbraw/zinc/27/53/48/519275348.db2.gz	OYGJAHABCOHKAE-UHFFFAOYSA-N	0	0	491.613	3.811	50	30		JHEARN
CCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(OCC)cc1)=C(O)C(=O)N2CCCOC	ZINC000009556844	519865850	/nfs/dbraw/zinc/86/58/50/519865850.db2.gz	FYRUEFBCWFBBAX-HHHXNRCGSA-N	0	0	478.545	3.611	50	30		JHEARN
CC1(C)CC2=C(C(=O)C1)[C@@](NC(=O)c1ccncc1)(C(F)(F)F)C(=O)N2Cc1ccccc1	ZINC000012402193	520290748	/nfs/dbraw/zinc/29/07/48/520290748.db2.gz	KBNOTJUIPXUQFN-QHCPKHFHSA-N	0	0	457.452	3.798	50	30		JHEARN
CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(F)cc2)c(C)c1	ZINC000009994274	520327514	/nfs/dbraw/zinc/32/75/14/520327514.db2.gz	JULTVCZQOURBNR-XMMPIXPASA-N	0	0	482.552	3.833	50	30		JHEARN
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000009270739	520419536	/nfs/dbraw/zinc/41/95/36/520419536.db2.gz	BECSKHMJMYRUSF-NPJIAGGLSA-N	0	0	494.588	3.628	50	30		JHEARN
CCCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000009271713	520429879	/nfs/dbraw/zinc/42/98/79/520429879.db2.gz	CAOHIBJLMRXHGA-NXLSWJSLSA-N	0	0	464.562	3.619	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OC)c(Br)c1	ZINC000020609390	520502938	/nfs/dbraw/zinc/50/29/38/520502938.db2.gz	OCYUWPJOQXDFNO-JVMOKEISSA-N	0	0	492.366	3.634	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccco3)C2)[C@@H]1c1ccc2c(c1)OCO2	ZINC000035171278	520505021	/nfs/dbraw/zinc/50/50/21/520505021.db2.gz	HEGFNWQDWCFZDG-PBNUPURSSA-N	0	0	493.512	3.722	50	30		JHEARN
CCOC(=O)C1CCN(C(=O)C2CCN(c3c(C#N)cnc4ccc(OCC)cc43)CC2)CC1	ZINC000035457582	520555638	/nfs/dbraw/zinc/55/56/38/520555638.db2.gz	LSDFBXKHYWBWRW-UHFFFAOYSA-N	0	0	464.566	3.523	50	30		JHEARN
CCCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(OCC)cc1)=C(O)C(=O)N2CCOC	ZINC000009556870	520601182	/nfs/dbraw/zinc/60/11/82/520601182.db2.gz	HIXKSBNKOHPXMR-MHZLTWQESA-N	0	0	478.545	3.611	50	30		JHEARN
CCOc1cc([C@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc(I)c1O	ZINC000001131280	520786188	/nfs/dbraw/zinc/78/61/88/520786188.db2.gz	GLUDJALUIWTIIV-GOSISDBHSA-N	0	0	478.286	3.750	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@H]2c2ccc(C(C)(C)C)cc2)cc1	ZINC000009243142	520878402	/nfs/dbraw/zinc/87/84/02/520878402.db2.gz	JECOOODQDWZJNW-QHCPKHFHSA-N	0	0	467.562	3.970	50	30		JHEARN
CCN(CC)c1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000020606197	520924006	/nfs/dbraw/zinc/92/40/06/520924006.db2.gz	QLYNIWSHLAJEAB-VWLOTQADSA-N	0	0	477.605	3.752	50	30		JHEARN
CCOc1ccc(Nc2ncccc2C(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)cc1	ZINC000029894598	521141437	/nfs/dbraw/zinc/14/14/37/521141437.db2.gz	TUJAQLSNXAKZIL-UHFFFAOYSA-N	0	0	479.562	3.947	50	30		JHEARN
CCC(=O)N[C@](Nc1sc2c(c1C#N)CCN(Cc1ccccc1)C2)(C(=O)OC)C(F)(F)F	ZINC000020494235	521193398	/nfs/dbraw/zinc/19/33/98/521193398.db2.gz	WCWSVWGPBOTVNL-NRFANRHFSA-N	0	0	480.512	3.548	50	30		JHEARN
CCOC(=O)[C@]1(Cc2ccc(F)cc2)CCCN(C(=O)c2cccc(C#CC(C)(C)O)c2)C1	ZINC000011842019	521355994	/nfs/dbraw/zinc/35/59/94/521355994.db2.gz	CJICQDLIVAMTJH-MHZLTWQESA-N	0	0	451.538	3.976	50	30		JHEARN
CCOC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)c1C	ZINC000009282509	521360776	/nfs/dbraw/zinc/36/07/76/521360776.db2.gz	DQGPRVDDDWOZAD-QFIPXVFZSA-N	0	0	459.502	3.982	50	30		JHEARN
CCOC(=O)c1[nH]c(C)c(CN(Cc2ccc3c(c2)OCO3)S(=O)(=O)c2cccc(C#N)c2)c1C	ZINC000085712902	521367162	/nfs/dbraw/zinc/36/71/62/521367162.db2.gz	SRYOVWCYQSNFPD-UHFFFAOYSA-N	0	0	495.557	3.800	50	30		JHEARN
CCOc1ccccc1/C=c1/s/c(=C(\C#N)C(=O)N[C@H](C)c2ccccc2)n(-c2ccccc2)c1=O	ZINC000013807428	521450487	/nfs/dbraw/zinc/45/04/87/521450487.db2.gz	RFEXXKFFKLUVTR-OCKRQKCASA-N	0	0	495.604	3.678	50	30		JHEARN
CCOC(=O)c1ccc(/N=C2\S/C(=C/C(=O)OC)C(=O)N2Cc2ccc(OC)cc2)cc1	ZINC000009850981	521463897	/nfs/dbraw/zinc/46/38/97/521463897.db2.gz	NCLNZITVGKPGPU-CUFOLSQRSA-N	0	0	454.504	3.692	50	30		JHEARN
CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\S(=O)(=O)c1ccc(Cl)cc1	ZINC000011851632	521533430	/nfs/dbraw/zinc/53/34/30/521533430.db2.gz	NQBDLAVFJIYHEN-JJXNMMKVSA-N	0	0	469.947	3.517	50	30		JHEARN
CCCN(CCC)S(=O)(=O)c1cccc(C(=O)O[C@@](CC#N)(c2nccn2C)C(F)(F)F)c1	ZINC000024979008	521649752	/nfs/dbraw/zinc/64/97/52/521649752.db2.gz	RMYTXBTXOHVQNO-FQEVSTJZSA-N	0	0	486.516	3.759	50	30		JHEARN
CCCn1cc(CNC(=NC(=O)c2ccc(NC(C)=O)cc2)Nc2ccc(OC)cc2)c(C)n1	ZINC000032972946	521650593	/nfs/dbraw/zinc/65/05/93/521650593.db2.gz	RDZDYZZUSLOAIZ-UHFFFAOYSA-N	0	0	462.554	3.967	50	30		JHEARN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(OC)c1OC	ZINC000002923317	521709849	/nfs/dbraw/zinc/70/98/49/521709849.db2.gz	ZHJGGBBWEBXDKA-FQEVSTJZSA-N	0	0	461.580	3.977	50	30		JHEARN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)s1	ZINC000033643119	521710214	/nfs/dbraw/zinc/71/02/14/521710214.db2.gz	XKNKDKXAMCYBQW-WYAVIUHXSA-N	0	0	463.621	3.966	50	30		JHEARN
COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(Br)c(C)c2)ccc1OCC#N	ZINC000003285077	521934406	/nfs/dbraw/zinc/93/44/06/521934406.db2.gz	LZIHQBCVZXRXLO-XBXARRHUSA-N	0	0	459.296	3.864	50	30		JHEARN
COc1cc(/C=N\c2ccc3c(c2)OCCOCCOCCO3)cc(Br)c1O	ZINC000003038283	522010960	/nfs/dbraw/zinc/01/09/60/522010960.db2.gz	IMQZIFSAXZSTOR-XKZIYDEJSA-N	0	0	452.301	3.718	50	30		JHEARN
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1	ZINC000009239843	522172545	/nfs/dbraw/zinc/17/25/45/522172545.db2.gz	NTWHNPFNUWAAES-ICSRJNTNSA-N	0	0	455.894	3.884	50	30		JHEARN
COC(=O)c1ccn(CSc2nncn2/N=C/c2ccc(COc3cc(C)cc(C)c3)o2)n1	ZINC000002733886	522298613	/nfs/dbraw/zinc/29/86/13/522298613.db2.gz	RYSHDXAHVUJQHK-BHGWPJFGSA-N	0	0	466.523	3.682	50	30		JHEARN
COc1cc(Cl)cc(CN=Nc2nc(Nc3cc(C)ccc3C)nc(N3CCOCC3)n2)c1O	ZINC000016675549	522532557	/nfs/dbraw/zinc/53/25/57/522532557.db2.gz	OWNQADMKNIJSAJ-DHRITJCHSA-N	0	0	483.960	3.882	50	30		JHEARN
COC(=O)C1=C(C)N(c2ccc(F)cc2)C(=Cc2ccc(CNS(=O)(=O)c3ccccc3)o2)C1=O	ZINC000009353391	522867824	/nfs/dbraw/zinc/86/78/24/522867824.db2.gz	JJTHJVLFDHGARD-HYARGMPZSA-N	0	0	496.516	3.774	50	30		JHEARN
COc1cc2c(cc1OC)/C(=C/C(=O)[C@H](Cc1ccccc1)N1C(=O)c3ccccc3C1=O)NCC2	ZINC000009430445	523019806	/nfs/dbraw/zinc/01/98/06/523019806.db2.gz	FFOBPSIMKJYQNB-PSJJOBAMSA-N	0	0	482.536	3.667	50	30	biogenic	JHEARN
COc1ccc(C(=N)NOC(=O)COc2ccc(C(C)C)cc2Br)cc1OC	ZINC000012382890	523366397	/nfs/dbraw/zinc/36/63/97/523366397.db2.gz	ASAMBIDYOFYGHP-UHFFFAOYSA-N	0	0	451.317	3.832	50	30		JHEARN
COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4cccs4)CC3)o2)cc1OC	ZINC000021799753	523407688	/nfs/dbraw/zinc/40/76/88/523407688.db2.gz	UAEBYGXTNPUHEL-SOFGYWHQSA-N	0	0	450.520	3.758	50	30		JHEARN
COc1ccc(/C=N/N(C[C@@H](C)OC(=O)c2ccccc2)C2=NS(=O)(=O)c3ccccc32)cc1	ZINC000009850743	523438479	/nfs/dbraw/zinc/43/84/79/523438479.db2.gz	SWBFFVNVYDFBNO-CVLFLDGLSA-N	0	0	477.542	3.726	50	30		JHEARN
COc1ccc(NC(C)=O)cc1NC(=O)CN1CCN(CC(=O)Nc2ccc(Cl)cc2)CC1	ZINC000020766564	523464180	/nfs/dbraw/zinc/46/41/80/523464180.db2.gz	FCTXHLGPWIWGPS-UHFFFAOYSA-N	0	0	473.961	3.801	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)c([O-])c1	ZINC000020309641	523556284	/nfs/dbraw/zinc/55/62/84/523556284.db2.gz	HPBWCVBYLFPRRY-LJQANCHMSA-N	0	0	465.333	3.848	50	30		JHEARN
CCn1nc(C)c(CCNC(=NC(=O)c2cccc(OC)c2OC)Nc2cccc(OC)c2)c1C	ZINC000032973190	523635632	/nfs/dbraw/zinc/63/56/32/523635632.db2.gz	BQCUXNZNOYJIRA-UHFFFAOYSA-N	0	0	479.581	3.986	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccc(C)s1	ZINC000004763151	523665504	/nfs/dbraw/zinc/66/55/04/523665504.db2.gz	LWPPVZVMWIOXDN-LTBCBRHQSA-N	0	0	461.580	3.638	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(I)cc1	ZINC000009086212	523792456	/nfs/dbraw/zinc/79/24/56/523792456.db2.gz	WLUQRCXQMWSSRC-SFHVURJKSA-N	0	0	493.297	3.525	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccc(O)c(OC)c1	ZINC000009210240	523792774	/nfs/dbraw/zinc/79/27/74/523792774.db2.gz	XJELAKIOCSYHLC-JOCHJYFZSA-N	0	0	455.507	3.660	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(Br)cc1	ZINC000009359277	523793553	/nfs/dbraw/zinc/79/35/53/523793553.db2.gz	VFYWEJYWQGWNJE-IBGZPJMESA-N	0	0	460.324	3.991	50	30		JHEARN
CC[C@H](C(=O)Oc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1)N1C(=O)C2=CC=CC[C@@H]2C1=O	ZINC000002297014	523816362	/nfs/dbraw/zinc/81/63/62/523816362.db2.gz	OEFRLQLJAMIXFP-JTHBVZDNSA-N	0	0	467.477	3.705	50	30		JHEARN
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1cccc(O)c1	ZINC000002812135	523969268	/nfs/dbraw/zinc/96/92/68/523969268.db2.gz	ZXSWZQSYZYMZKS-BVZFJXPGSA-N	0	0	463.530	3.952	50	30	in-vitro	JHEARN
CCc1ccc(NC(=S)N/N=C2\CC3(CCN(C(C)=O)CC3)Oc3ccc(O)cc32)cc1	ZINC000020682667	523993425	/nfs/dbraw/zinc/99/34/25/523993425.db2.gz	WXRKCVRIZHHVFF-YYADALCUSA-N	0	0	452.580	3.809	50	30		JHEARN
CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nnc(C)s2)cc1	ZINC000009223171	524033469	/nfs/dbraw/zinc/03/34/69/524033469.db2.gz	IBRPNIYAJDGKAL-HXUWFJFHSA-N	0	0	463.515	3.963	50	30		JHEARN
C[C@@H]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2ccc3c(c2)OCO3)[C@H](C)C1	ZINC000036026022	524521512	/nfs/dbraw/zinc/52/15/12/524521512.db2.gz	YMIHJQITXUXBHY-DIJQYYNWSA-N	0	0	460.512	3.579	50	30		JHEARN
COc1ccccc1N1C(=O)C[C@@H](SC(=N)NN=C(C)C=Cc2ccc(N(C)C)cc2)C1=O	ZINC000016677553	524536294	/nfs/dbraw/zinc/53/62/94/524536294.db2.gz	UNFZYNUICHEZLF-KNIQAFHWSA-N	0	0	465.579	3.740	50	30		JHEARN
COc1ccccc1Nc1ncccc1C(=O)OCC(=O)N(CCC#N)c1ccc2c(c1)OCCO2	ZINC000009120509	524653082	/nfs/dbraw/zinc/65/30/82/524653082.db2.gz	JHKSRWAPTFMJBY-UHFFFAOYSA-N	0	0	488.500	3.709	50	30		JHEARN
COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cc(OC)c(OC)c(OC)c2)c1	ZINC000009560086	524890713	/nfs/dbraw/zinc/89/07/13/524890713.db2.gz	DAQXYBUOSPNISM-KSSFIOAISA-N	0	0	467.518	3.734	50	30		JHEARN
Cc1ccc(N(CCC#N)C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1	ZINC000024772909	524895316	/nfs/dbraw/zinc/89/53/16/524895316.db2.gz	QTMHQGBQHZDVAW-UHFFFAOYSA-N	0	0	497.617	3.503	50	30		JHEARN
COc1ccc(OC)c([C@H]2C3C(=O)C[C@H](c4ccc(OC)c(OC)c4)CC3=Nc3ncnn32)c1	ZINC000018198060	524911851	/nfs/dbraw/zinc/91/18/51/524911851.db2.gz	RNOAOOOAKNHSEN-MYYSRTQBSA-N	0	0	462.506	3.728	50	30		JHEARN
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1	ZINC000015924679	524978502	/nfs/dbraw/zinc/97/85/02/524978502.db2.gz	BAJGZISMZLHZNS-QMHKHESXSA-N	0	0	488.500	3.783	50	30		JHEARN
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2ccc(F)cc2)cc1OC	ZINC000009805429	525011875	/nfs/dbraw/zinc/01/18/75/525011875.db2.gz	MQKRQSQWPZZLQW-UHFFFAOYSA-N	0	0	483.521	3.743	50	30		JHEARN
COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2ccc4c(c2)OCO4)C3=O)cc1	ZINC000009482089	525091414	/nfs/dbraw/zinc/09/14/14/525091414.db2.gz	CEZRPTYJYUWHDV-JJFYIABZSA-N	0	0	452.440	3.808	50	30		JHEARN
COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2C[C@@H]2CCCO2)c(OC)c1	ZINC000035982569	525222186	/nfs/dbraw/zinc/22/21/86/525222186.db2.gz	ZQYFALOTDQCFPJ-YOQPTCTGSA-N	0	0	479.529	3.785	50	30		JHEARN
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc1OC	ZINC000009559886	525228181	/nfs/dbraw/zinc/22/81/81/525228181.db2.gz	DABUTMDPQBTAQG-DOTOQJQBSA-N	0	0	467.518	3.734	50	30		JHEARN
COc1ccc([C@@H]2C3C(=O)C[C@@H](c4ccc(F)cc4)CC3=Nc3ncnn32)c(OC)c1OC	ZINC000010035382	525229425	/nfs/dbraw/zinc/22/94/25/525229425.db2.gz	MKRXKXXUJNWMCC-LHSJRXKWSA-N	0	0	450.470	3.859	50	30		JHEARN
COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccncc2)cc1	ZINC000009358958	525390798	/nfs/dbraw/zinc/39/07/98/525390798.db2.gz	MQKRSEJXYIBQHD-QHCPKHFHSA-N	0	0	458.470	3.640	50	30		JHEARN
Cc1ccc(S(=O)(=O)NC(=Nc2nc(C)cc(C)n2)NCCc2c[nH]c3ccccc23)cc1	ZINC000014729840	525481438	/nfs/dbraw/zinc/48/14/38/525481438.db2.gz	YFFOILHFFBJCQB-UHFFFAOYSA-N	0	0	462.579	3.872	50	30		JHEARN
Cc1ccc(S(=O)(=O)OC[C@@H]2CO[C@@](Cn3cncn3)(c3ccc(Cl)cc3Cl)O2)cc1	ZINC000021984818	525624143	/nfs/dbraw/zinc/62/41/43/525624143.db2.gz	USLNGHIZGCHFQQ-OXJNMPFZSA-N	0	0	484.361	3.567	50	30		JHEARN
Cc1ccc(S(=O)(=O)OC[C@H]2CO[C@@](Cn3cncn3)(c3ccc(Cl)cc3Cl)O2)cc1	ZINC000002525264	525624314	/nfs/dbraw/zinc/62/43/14/525624314.db2.gz	USLNGHIZGCHFQQ-OXQOHEQNSA-N	0	0	484.361	3.567	50	30		JHEARN
Cc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2/C=N/N=C2\NC(=O)CS2)cc1C	ZINC000002157862	525626347	/nfs/dbraw/zinc/62/63/47/525626347.db2.gz	CBGNJLUZPNTMOB-FSJBWODESA-N	0	0	453.545	3.777	50	30		JHEARN
Cc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cccc(C#N)c3)nc2O)cc1Cl	ZINC000016841485	525632180	/nfs/dbraw/zinc/63/21/80/525632180.db2.gz	PPBIYLKMBCGSQV-UHFFFAOYSA-N	0	0	474.951	3.579	50	30		JHEARN
Cc1cc2nc(NC(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)sc2cc1C	ZINC000009708053	525677035	/nfs/dbraw/zinc/67/70/35/525677035.db2.gz	HZTIMXCYRWBFCY-UHFFFAOYSA-N	0	0	467.576	3.984	50	30		JHEARN
Cc1c(C)n(Cc2ccco2)c(NC(=O)CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1C#N	ZINC000023935627	525684927	/nfs/dbraw/zinc/68/49/27/525684927.db2.gz	LREHBISRXWOUBF-UHFFFAOYSA-N	0	0	486.498	3.792	50	30		JHEARN
CSCc1nc2ccccc2n1CC(=O)Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1	ZINC000015706210	525764862	/nfs/dbraw/zinc/76/48/62/525764862.db2.gz	GYNQBDUFRBYWHC-UHFFFAOYSA-N	0	0	485.635	3.789	50	30		JHEARN
Cc1ccc(-c2ccsc2C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1	ZINC000016106925	525765948	/nfs/dbraw/zinc/76/59/48/525765948.db2.gz	GVRCOKIIASIJSH-UHFFFAOYSA-N	0	0	451.573	3.742	50	30		JHEARN
C[C@H](C(=O)N(CCC#N)c1ccccc1)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1	ZINC000014043170	525947203	/nfs/dbraw/zinc/94/72/03/525947203.db2.gz	LSZISQKTSHVZDB-QGZVFWFLSA-N	0	0	495.432	3.635	50	30		JHEARN
O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCCO2	ZINC000009969618	526269500	/nfs/dbraw/zinc/26/95/00/526269500.db2.gz	IAGXIVLMKWYYMD-OAQYLSRUSA-N	0	0	462.414	3.738	50	30		JHEARN
N#CCCN(C(=O)CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccc(F)cc1	ZINC000023816267	526448830	/nfs/dbraw/zinc/44/88/30/526448830.db2.gz	HSNHYNMTHBUTQV-UHFFFAOYSA-N	0	0	469.870	3.962	50	30		JHEARN
N#CCCN(C(=O)CN1CCN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1)c1ccccc1	ZINC000032892947	526448901	/nfs/dbraw/zinc/44/89/01/526448901.db2.gz	RBVUTORKOIFUKY-UHFFFAOYSA-N	0	0	498.509	3.820	50	30		JHEARN
N#CCCNS(=O)(=O)c1ccc(C(=O)Nc2ncc(Cc3ccccc3Cl)s2)cc1	ZINC000022699775	526462387	/nfs/dbraw/zinc/46/23/87/526462387.db2.gz	TVQQEZGRXAIYAP-UHFFFAOYSA-N	0	0	460.968	3.832	50	30		JHEARN
N#C[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1	ZINC000008647944	526501918	/nfs/dbraw/zinc/50/19/18/526501918.db2.gz	OFMYTVNDIRTGMR-UARRHKHWSA-N	0	0	471.465	3.586	50	30		JHEARN
N#C[C@H](c1nc2ccccc2nc1N1CCN(c2ccccc2)CC1)S(=O)(=O)c1ccccc1	ZINC000006150928	526511520	/nfs/dbraw/zinc/51/15/20/526511520.db2.gz	UFQSVCWHWLRCKP-XMMPIXPASA-N	0	0	469.570	3.995	50	30		JHEARN
N#Cc1ccc(C(=O)N2CCN(Cc3cc(=O)c(OCc4ccccc4Cl)co3)CC2)cc1	ZINC000022647672	526592865	/nfs/dbraw/zinc/59/28/65/526592865.db2.gz	BMOTVKBRBHWPAL-UHFFFAOYSA-N	0	0	463.921	3.702	50	30		JHEARN
Cc1nc(C(=O)Nc2ccc(S(=O)(=O)N=C3CCCCCN3)cc2)nn1-c1ccc(Cl)cc1	ZINC000015193050	526657206	/nfs/dbraw/zinc/65/72/06/526657206.db2.gz	RWCDOQZXFUIADS-UHFFFAOYSA-N	0	0	486.985	3.732	50	30		JHEARN
N#Cc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(-c4noc(C5CCC5)n4)cs3)C2)c1	ZINC000033129687	526722466	/nfs/dbraw/zinc/72/24/66/526722466.db2.gz	UMBFFKXJTHXLMT-KRWDZBQOSA-N	0	0	497.602	3.977	50	30		JHEARN
O=C(c1ccco1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(OCc2ccccc2)cc1	ZINC000016805510	526823774	/nfs/dbraw/zinc/82/37/74/526823774.db2.gz	XUFJFXIAEQNCGU-VWLOTQADSA-N	0	0	488.540	3.769	50	30		JHEARN
O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(F)c1	ZINC000009110080	526950818	/nfs/dbraw/zinc/95/08/18/526950818.db2.gz	BCQBLFCSCYRGBA-GXMDAAQMSA-N	0	0	450.510	3.526	50	30		JHEARN
O=C(N[C@@]1(C(F)(F)F)NC(=O)N(CCc2ccc(F)cc2)C1=O)c1cccc(C(F)(F)F)c1	ZINC000009209425	526986320	/nfs/dbraw/zinc/98/63/20/526986320.db2.gz	YAZJULIUACKOAV-GOSISDBHSA-N	0	0	477.336	3.832	50	30		JHEARN
Cc1nc2c(C)cccn2c1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@@H]1c1cccc(Cl)c1	ZINC000009008400	527091965	/nfs/dbraw/zinc/09/19/65/527091965.db2.gz	UOWYMKGPUQPHLM-HXUWFJFHSA-N	0	0	452.942	3.744	50	30		JHEARN
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl)c1ccc2c(c1)OCO2	ZINC000008993453	527662860	/nfs/dbraw/zinc/66/28/60/527662860.db2.gz	QWLGKCUJSPLBPO-VBOQSSBGSA-N	0	0	485.370	3.637	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccnc2)cc1Cl	ZINC000096299844	535697280	/nfs/dbraw/zinc/69/72/80/535697280.db2.gz	BIPLMZBYWXURBX-NRFANRHFSA-N	0	0	466.925	3.999	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1Cl	ZINC000102534737	536567255	/nfs/dbraw/zinc/56/72/55/536567255.db2.gz	LWSOUWCGHVSCLC-MRJHHRETSA-N	0	0	491.371	3.756	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1	ZINC000102701797	536567447	/nfs/dbraw/zinc/56/74/47/536567447.db2.gz	AZGFICZGZLBMDH-MRJHHRETSA-N	0	0	491.371	3.756	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(O)c(OC)c1	ZINC000102722158	536855063	/nfs/dbraw/zinc/85/50/63/536855063.db2.gz	CQRVXLIHACMRNM-ZHHPLPSFSA-N	0	0	469.534	3.812	50	30		JHEARN
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)ccc1O	ZINC000102553832	536884589	/nfs/dbraw/zinc/88/45/89/536884589.db2.gz	IYJHLBNTLJCQCQ-NXLSWJSLSA-N	0	0	473.481	3.794	50	30		JHEARN
COc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC	ZINC000102698441	536884680	/nfs/dbraw/zinc/88/46/80/536884680.db2.gz	JJJXPDOVOKIYKJ-AYWGPLOBSA-N	0	0	491.544	3.729	50	30		JHEARN
COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(OC)c2OC)c1	ZINC000102698950	537074044	/nfs/dbraw/zinc/07/40/44/537074044.db2.gz	RPHWMKUDWAQQHY-YDJIHCHBSA-N	0	0	450.447	3.635	50	30		JHEARN
COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(OC)c(OC)c2)c1	ZINC000102891155	537074244	/nfs/dbraw/zinc/07/42/44/537074244.db2.gz	QRYSFYRJTSMJBP-JBCNATCCSA-N	0	0	450.447	3.635	50	30		JHEARN
CCOc1cc([C@H]2NC(=S)NC(C)=C2C(C)=O)cc(I)c1OC(C)C	ZINC000000673378	553746427	/nfs/dbraw/zinc/74/64/27/553746427.db2.gz	SFWXENJKTDPLTP-MRXNPFEDSA-N	0	0	474.364	3.859	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1	ZINC000000703045	553762124	/nfs/dbraw/zinc/76/21/24/553762124.db2.gz	LNEZQYTZLMBOMW-WMZHIEFXSA-N	0	0	465.502	3.614	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(OC)c(O)c1	ZINC000000838634	553792859	/nfs/dbraw/zinc/79/28/59/553792859.db2.gz	TUJCJIQCHQXFJV-GKVSMKOHSA-N	0	0	479.529	3.953	50	30		JHEARN
CCOC(=O)c1sc(N=Nc2cc3c4c(c2O)CCCN4CCC3)c(C(=O)OCC)c1C	ZINC000000937104	553874234	/nfs/dbraw/zinc/87/42/34/553874234.db2.gz	QSMSRCLWTGZSCT-LFVJCYFKSA-N	0	0	457.552	3.831	50	30		JHEARN
CC(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@H](NOC(=O)Cc3ccccc3)C(C)C)cccc21	ZINC000000995514	553897277	/nfs/dbraw/zinc/89/72/77/553897277.db2.gz	GESMTLRRYFCTCA-RUZDIDTESA-N	0	0	497.617	3.780	50	30		JHEARN
C=CCn1c(CNc2ccc(I)cc2)nnc1SCC(=O)NC(C)(C)C	ZINC000000998343	553898145	/nfs/dbraw/zinc/89/81/45/553898145.db2.gz	RVSYOGGVJQJJSG-UHFFFAOYSA-N	0	0	485.395	3.688	50	30		JHEARN
C=CCn1c(SCC(=O)NCCc2ccc(OC)c(OC)c2)nc2sc3c(c2c1=O)CCCC3	ZINC000001017577	553900168	/nfs/dbraw/zinc/90/01/68/553900168.db2.gz	WSPKHFINLILUHZ-UHFFFAOYSA-N	0	0	499.658	3.991	50	30		JHEARN
C=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2sc3c(c2c1=O)CC[C@@H](C)C3	ZINC000001100411	553907918	/nfs/dbraw/zinc/90/79/18/553907918.db2.gz	LMTOTMVNNSZJKM-CQSZACIVSA-N	0	0	483.615	3.906	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1F	ZINC000001135796	553915186	/nfs/dbraw/zinc/91/51/86/553915186.db2.gz	XLDGQMGASJSGMC-OAQYLSRUSA-N	0	0	463.421	3.916	50	30		JHEARN
COc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1OC	ZINC000001153943	553917993	/nfs/dbraw/zinc/91/79/93/553917993.db2.gz	JLPATMJMTUVGMD-OAQYLSRUSA-N	0	0	465.481	3.708	50	30		JHEARN
CCOC(=O)c1sc(NC(=O)[C@@]2(C)CC2(Br)Br)c(C#N)c1C	ZINC000002103483	554044134	/nfs/dbraw/zinc/04/41/34/554044134.db2.gz	ALMBDZHGMSFONF-CYBMUJFWSA-N	0	0	450.152	3.940	50	30		JHEARN
Cc1c(C#N)c(=O)n(C)c(N2CCCC2)c1/C=C1\SC(=S)N(Cc2ccccc2)C1=O	ZINC000002249389	554113482	/nfs/dbraw/zinc/11/34/82/554113482.db2.gz	RYWWCQLJXVOFKK-UNOMPAQXSA-N	0	0	450.589	3.567	50	30		JHEARN
COC(=O)c1ccc(/C=N/n2c(N)c(C(=O)NC3CCCCC3)c3nc4ccccc4nc32)cc1	ZINC000002391585	554179556	/nfs/dbraw/zinc/17/95/56/554179556.db2.gz	LZXXIOPNSJOPJH-RWPZCVJISA-N	0	0	470.533	3.898	50	30		JHEARN
C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(C[C@H]3CCCO3)[C@@]23c2ccccc2N(CC)C3=O)cc1	ZINC000002489246	554227051	/nfs/dbraw/zinc/22/70/51/554227051.db2.gz	HFIFFCIULOJSAF-NGOKVRLYSA-N	0	0	488.540	3.529	50	30		JHEARN
CC1CCN(S(=O)(=O)c2cc(Br)cc(C(=O)Nc3ccc(C#N)cc3)c2)CC1	ZINC000002644744	554262796	/nfs/dbraw/zinc/26/27/96/554262796.db2.gz	BSIKGCVPWHTVCX-UHFFFAOYSA-N	0	0	462.369	3.994	50	30		JHEARN
CC1CCN(S(=O)(=O)c2cc(Br)cc(C(=O)Nc3cccc(C#N)c3)c2)CC1	ZINC000002647206	554264464	/nfs/dbraw/zinc/26/44/64/554264464.db2.gz	KDJIPJPGRRWZRB-UHFFFAOYSA-N	0	0	462.369	3.994	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@@H]1c1ccc(SC)cc1	ZINC000002680747	554281830	/nfs/dbraw/zinc/28/18/30/554281830.db2.gz	WNJVXMAFXSSZTM-JDCXBEBJSA-N	0	0	476.623	3.995	50	30		JHEARN
Cc1nn(-c2ccccc2)c(C)c1/C=N/n1c(C)nnc1SCn1nc(C)c([N+](=O)[O-])c1C	ZINC000002733177	554317480	/nfs/dbraw/zinc/31/74/80/554317480.db2.gz	GHHVTUFYEGOCAU-SSDVNMTOSA-N	0	0	465.543	3.743	50	30		JHEARN
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000002805685	554356397	/nfs/dbraw/zinc/35/63/97/554356397.db2.gz	GRRDVZMPMDJKMG-OPAMFIHVSA-N	0	0	452.463	3.739	50	30		JHEARN
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1CC)S(=O)(=O)c1ccccc1	ZINC000002838498	554371323	/nfs/dbraw/zinc/37/13/23/554371323.db2.gz	WNJVGCSAAMBHMF-UHFFFAOYSA-N	0	0	477.586	3.999	50	30		JHEARN
CC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)[C@@]1(NC(=O)c1ccc(C(C)(C)C)cc1)C(F)(F)F	ZINC000002872192	554396544	/nfs/dbraw/zinc/39/65/44/554396544.db2.gz	PVFXMFCZRGUKQY-WZONZLPQSA-N	0	0	466.500	3.899	50	30		JHEARN
CCOC(=O)[C@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@@H]1c1ccccc1OCC	ZINC000006155966	554513070	/nfs/dbraw/zinc/51/30/70/554513070.db2.gz	QWTQUOPTWHYRDT-NFBKMPQASA-N	0	0	457.548	3.776	50	30		JHEARN
C=C1CC[C@H]2[C@@](C)(COC(C)=O)[C@@H](OC(C)=O)CC[C@@]2(C)[C@H]1C[C@H](OC(C)=O)C1=CCOC1=O	ZINC000008385174	554568143	/nfs/dbraw/zinc/56/81/43/554568143.db2.gz	PUIQSQQJZQROJF-MUHSDSMMSA-N	0	0	476.566	3.675	50	30		JHEARN
CN(C)c1nc(N=NCc2cc3c(cc2Br)OCO3)nc(Nc2ccc(F)cc2)n1	ZINC000008456337	554600446	/nfs/dbraw/zinc/60/04/46/554600446.db2.gz	SWHZLKUWYYMJQJ-LSFURLLWSA-N	0	0	474.294	3.758	50	30		JHEARN
CCCOc1ccc(N2C(=O)C[C@H](SC(=NC)Nc3ccc(C(=O)OC)cc3)C2=O)cc1	ZINC000008456680	554600455	/nfs/dbraw/zinc/60/04/55/554600455.db2.gz	NGHDUGGXWVTTED-IBGZPJMESA-N	0	0	455.536	3.534	50	30		JHEARN
CN1C(=O)C[C@H](C(=O)Nc2ccccc2)S/C1=N\c1ccc(I)cc1	ZINC000008739247	554640905	/nfs/dbraw/zinc/64/09/05/554640905.db2.gz	JPZKEXCRYIYLIQ-XAIYEJPOSA-N	0	0	465.316	3.881	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(N(C)C)cc2)cc1	ZINC000008740886	554643261	/nfs/dbraw/zinc/64/32/61/554643261.db2.gz	YRSNIFFLDKIIHU-QHCPKHFHSA-N	0	0	460.534	3.626	50	30		JHEARN
COc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC	ZINC000008743865	554646864	/nfs/dbraw/zinc/64/68/64/554646864.db2.gz	MADUETCEFCBSJO-QHCPKHFHSA-N	0	0	491.544	3.886	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000008779528	554676791	/nfs/dbraw/zinc/67/67/91/554676791.db2.gz	BEWXIMPODWWIRG-HSZRJFAPSA-N	0	0	468.525	3.525	50	30		JHEARN
CCOc1ccc(NC(=O)/C(C#N)=c2\s/c(=C/c3cccs3)c(=O)n2-c2ccccc2)cc1	ZINC000008818903	554702817	/nfs/dbraw/zinc/70/28/17/554702817.db2.gz	GOCGEOQDUYHLDF-HQTVGPENSA-N	0	0	473.579	3.501	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)cc1Cl	ZINC000008827862	554718101	/nfs/dbraw/zinc/71/81/01/554718101.db2.gz	CSUBTQOESPWBTK-FQEVSTJZSA-N	0	0	476.982	3.711	50	30		JHEARN
O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(F)cc1	ZINC000008834925	554733309	/nfs/dbraw/zinc/73/33/09/554733309.db2.gz	ODJTXKUTLHPLFW-HSZRJFAPSA-N	0	0	464.493	3.873	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2F)cc1	ZINC000008837981	554739347	/nfs/dbraw/zinc/73/93/47/554739347.db2.gz	LEDBYXHVJKCVLB-XMMPIXPASA-N	0	0	480.536	3.691	50	30		JHEARN
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)c1	ZINC000008859918	554756347	/nfs/dbraw/zinc/75/63/47/554756347.db2.gz	LRJNPTLIOCPMFY-QFIPXVFZSA-N	0	0	470.953	3.649	50	30		JHEARN
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)c(C)c1	ZINC000008926721	554824076	/nfs/dbraw/zinc/82/40/76/554824076.db2.gz	FHWFKKZYPFUSRJ-VWLOTQADSA-N	0	0	493.604	3.870	50	30		JHEARN
C=CCn1c(SCC(=O)N(C)CC(=O)Nc2ccccc2Cl)nnc1-c1ccccc1	ZINC000008988545	554850914	/nfs/dbraw/zinc/85/09/14/554850914.db2.gz	BMDHUSOJRHGFTD-UHFFFAOYSA-N	0	0	455.971	3.974	50	30		JHEARN
COc1cc(C2=NO[C@]3(c4ccccc4NC3=O)[C@H]2C(=O)c2ccccc2)ccc1OCC#N	ZINC000008994535	554854598	/nfs/dbraw/zinc/85/45/98/554854598.db2.gz	TZDIGRIEKDVVOB-ATIYNZHBSA-N	0	0	453.454	3.679	50	30		JHEARN
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000009008058	554862247	/nfs/dbraw/zinc/86/22/47/554862247.db2.gz	PKPURWRRKIPYCJ-SBXHHDGASA-N	0	0	480.536	3.535	50	30		JHEARN
CCOCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccccc1Cl	ZINC000009185129	554957521	/nfs/dbraw/zinc/95/75/21/554957521.db2.gz	UWGZOWABQCAVBQ-QUPMIFSKSA-N	0	0	475.936	3.650	50	30		JHEARN
C[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O)C(=O)Nc1ccc(C#N)cc1	ZINC000009258861	555034200	/nfs/dbraw/zinc/03/42/00/555034200.db2.gz	RZVPCAAECSOAFB-QGZVFWFLSA-N	0	0	467.481	3.581	50	30		JHEARN
Cc1ccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3cccc(C)c3)n(-c3ccccc3)c2=O)cc1	ZINC000009344428	555109595	/nfs/dbraw/zinc/10/95/95/555109595.db2.gz	IMFCSUUOISDZJI-SVOCCOSCSA-N	0	0	451.551	3.658	50	30		JHEARN
N#C/C(C(=O)Nc1ccc(F)cc1)=c1\s/c(=C/c2ccccc2Cl)c(=O)n1-c1ccccc1	ZINC000009345153	555110639	/nfs/dbraw/zinc/11/06/39/555110639.db2.gz	JNPCWKOBGHDWPE-QFNLQLBXSA-N	0	0	475.932	3.833	50	30		JHEARN
N#Cc1ccccc1Sc1ccccc1C(=O)N(C[C@H]1CCCO1)[C@H]1CCS(=O)(=O)C1	ZINC000009349445	555116568	/nfs/dbraw/zinc/11/65/68/555116568.db2.gz	QNOURADDPYBXGZ-RBUKOAKNSA-N	0	0	456.589	3.518	50	30		JHEARN
Cn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1SCC(=O)c1ccc(C#N)cc1	ZINC000009426815	555191434	/nfs/dbraw/zinc/19/14/34/555191434.db2.gz	WJTGNWFQGNAXSH-UHFFFAOYSA-N	0	0	459.453	3.862	50	30		JHEARN
Cn1c(CCNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)c1ccc(C#N)cc1	ZINC000009426810	555191464	/nfs/dbraw/zinc/19/14/64/555191464.db2.gz	DSJGBBLSHPVKTJ-UHFFFAOYSA-N	0	0	474.373	3.941	50	30		JHEARN
Cc1c(C)n(Cc2ccco2)c(NC(=O)CN2CCC(C(=O)Nc3ccccc3O)CC2)c1C#N	ZINC000009503983	555289269	/nfs/dbraw/zinc/28/92/69/555289269.db2.gz	HVUBHWLMWHOEJF-UHFFFAOYSA-N	0	0	475.549	3.613	50	30		JHEARN
C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1sc2ccccc2c1Cl	ZINC000013139499	555336584	/nfs/dbraw/zinc/33/65/84/555336584.db2.gz	VOJCXHJFNRLNLP-QOCHGBHMSA-N	0	0	461.977	3.593	50	30		JHEARN
N#Cc1ccc(C(=O)OCC(=O)Nc2c(Br)cc([N+](=O)[O-])cc2Br)cc1	ZINC000009562051	555361620	/nfs/dbraw/zinc/36/16/20/555361620.db2.gz	ZKLSPBHJQFNVLK-UHFFFAOYSA-N	0	0	483.072	3.787	50	30		JHEARN
Cc1ccc(OCC(=O)N2CCCc3ccccc32)c(C(=O)c2cc(C#N)c(=O)n(C3CC3)c2)c1	ZINC000009586792	555397764	/nfs/dbraw/zinc/39/77/64/555397764.db2.gz	UDMDPYNTBMXUTO-UHFFFAOYSA-N	0	0	467.525	3.953	50	30		JHEARN
CCOC(=O)C(=NNc1cc(Cl)cc(Cl)c1)C(=O)CSc1nnc(C(F)(F)F)n1C	ZINC000013469608	555402528	/nfs/dbraw/zinc/40/25/28/555402528.db2.gz	SZOBONAMDTUZFL-FMCGGJTJSA-N	0	0	484.287	3.833	50	30		JHEARN
C=CCN(C(=O)[C@@H]1COc2ccccc2O1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1	ZINC000009591483	555405151	/nfs/dbraw/zinc/40/51/51/555405151.db2.gz	OYJQOPXJZOKPKW-FQEVSTJZSA-N	0	0	456.545	3.573	50	30		JHEARN
C[C@@H](Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)C(=O)Nc1cccc(C#N)c1	ZINC000009713988	555442052	/nfs/dbraw/zinc/44/20/52/555442052.db2.gz	NVLTWPRUOBPMER-MRXNPFEDSA-N	0	0	478.530	3.569	50	30		JHEARN
N#CCOc1ccc(C2=NO[C@@H]3[C@@H]4C[C@H]([C@H]23)[C@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]42)cc1	ZINC000013557237	555494245	/nfs/dbraw/zinc/49/42/45/555494245.db2.gz	PZLQLRGMDWGSHL-KXYKCTRLSA-N	0	0	465.868	3.556	50	30		JHEARN
COc1ccc(CCn2c(C)cc(C(=O)CN3C(=O)N[C@](C)(c4ccc(C#N)cc4)C3=O)c2C)cc1	ZINC000009779055	555498174	/nfs/dbraw/zinc/49/81/74/555498174.db2.gz	XBHFWGPVYCZQQT-MUUNZHRXSA-N	0	0	484.556	3.878	50	30		JHEARN
C=CCN1C(=O)[C@@]2(SC1=S)[C@@H](c1cccc(OC)c1)CN(C)[C@@]21c2cc(F)ccc2N(C)C1=O	ZINC000013576706	555515865	/nfs/dbraw/zinc/51/58/65/555515865.db2.gz	YQUCBZNVCRATCF-WVQWTBLQSA-N	0	0	497.617	3.520	50	30		JHEARN
C=CCN1C(=O)[C@@]2(SC1=S)[C@H](c1cccc(F)c1)CN(C)[C@@]21c2cc(F)ccc2N(C)C1=O	ZINC000013607241	555531375	/nfs/dbraw/zinc/53/13/75/555531375.db2.gz	UXQCSAHOXKOJMJ-GLYQVZKVSA-N	0	0	485.581	3.651	50	30		JHEARN
CN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCN(Cc2ccccc2)C3)cc1	ZINC000019942236	555561242	/nfs/dbraw/zinc/56/12/42/555561242.db2.gz	LXTNCIOMLKJURA-UHFFFAOYSA-N	0	0	480.615	3.681	50	30		JHEARN
COc1cccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCn2ccnc2)c1OC	ZINC000013727670	555601564	/nfs/dbraw/zinc/60/15/64/555601564.db2.gz	DRBZTJOPCNYALK-LJQANCHMSA-N	0	0	482.562	3.642	50	30		JHEARN
COc1cccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCn2ccnc2)c1	ZINC000013733906	555605143	/nfs/dbraw/zinc/60/51/43/555605143.db2.gz	KBKUMCZOSQYKST-LJQANCHMSA-N	0	0	452.536	3.634	50	30		JHEARN
CC(C)c1nc(N2CCN(C(=S)NC(=O)c3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2	ZINC000013756509	555610877	/nfs/dbraw/zinc/61/08/77/555610877.db2.gz	DWEBYTOZFIOMTG-UHFFFAOYSA-N	0	0	477.634	3.765	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(F)c1)c1ccc(Cl)cc1	ZINC000020064448	555624410	/nfs/dbraw/zinc/62/44/10/555624410.db2.gz	XRLNQGFBONWYRI-OAQYLSRUSA-N	0	0	458.917	3.780	50	30		JHEARN
C=CCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)S/C1=N\S(=O)(=O)c1ccc(C)cc1	ZINC000013843567	555632703	/nfs/dbraw/zinc/63/27/03/555632703.db2.gz	UWMHZOVSDRYXKE-DJOYVXLESA-N	0	0	458.561	3.859	50	30		JHEARN
COc1c2occc2c(OC)c(/C(C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)=N\[O-])c1O	ZINC000020111738	555649029	/nfs/dbraw/zinc/64/90/29/555649029.db2.gz	FVGCOMCGDAVTNK-MLGZCZAZSA-N	0	0	470.478	3.691	50	30	biogenic	JHEARN
Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)c1	ZINC000020167227	555677679	/nfs/dbraw/zinc/67/76/79/555677679.db2.gz	BIGJHHVBMWJSOD-QHCPKHFHSA-N	0	0	479.533	3.512	50	30		JHEARN
CC1(C)CC(=O)C2=C(C1)Nc1nc(SCCN3CCOCC3)[nH]c(=O)c1[C@H]2c1ccc(F)cc1	ZINC000020181730	555689259	/nfs/dbraw/zinc/68/92/59/555689259.db2.gz	JESXYHLOSMLRSV-IBGZPJMESA-N	0	0	484.597	3.534	50	30		JHEARN
COc1cccc(NC(=S)N/N=C\c2cn(C)c3ccc(S(=O)(=O)N4CCCCC4)cc23)c1	ZINC000020183311	555690226	/nfs/dbraw/zinc/69/02/26/555690226.db2.gz	HBWGPURDCFVOND-IWIPYMOSSA-N	0	0	485.635	3.682	50	30		JHEARN
CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000020193152	555694367	/nfs/dbraw/zinc/69/43/67/555694367.db2.gz	LGWHCCBAQXYENP-XMMPIXPASA-N	0	0	492.572	3.623	50	30		JHEARN
CCCOc1ccc([C@@H]2C(C(=O)C=Cc3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000020218931	555712837	/nfs/dbraw/zinc/71/28/37/555712837.db2.gz	FJFVKGRUJJSFGN-CFQHJMILSA-N	0	0	480.561	3.769	50	30		JHEARN
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@@H]3c3ccc(C)cc3)oc21	ZINC000020219829	555716155	/nfs/dbraw/zinc/71/61/55/555716155.db2.gz	ZETIQDVHBJLLTP-HSZRJFAPSA-N	0	0	476.529	3.660	50	30		JHEARN
CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000020264543	555746822	/nfs/dbraw/zinc/74/68/22/555746822.db2.gz	SSBJLWFZEKARQR-DEOSSOPVSA-N	0	0	482.552	3.915	50	30		JHEARN
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCc2ccnc(N3CCCC3)c2)c1	ZINC000014250986	555753456	/nfs/dbraw/zinc/75/34/56/555753456.db2.gz	RWPCQJLOVOPKQZ-UHFFFAOYSA-N	0	0	476.602	3.993	50	30		JHEARN
COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3sc4c(c3C#N)CCCC4)CC2)cc1	ZINC000011131842	555762512	/nfs/dbraw/zinc/76/25/12/555762512.db2.gz	RMWIOQZRWAKLGK-UHFFFAOYSA-N	0	0	459.593	3.547	50	30		JHEARN
C=CCOc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)c1	ZINC000020308614	555765073	/nfs/dbraw/zinc/76/50/73/555765073.db2.gz	FMDODIFLUKCCIK-VWLOTQADSA-N	0	0	474.557	3.934	50	30		JHEARN
CCCn1c2ccc(S(=O)(=O)N3CCOCC3)cc2nc1SCc1cccc(C#N)c1	ZINC000023443314	556061121	/nfs/dbraw/zinc/06/11/21/556061121.db2.gz	KYCHLNVBRRYXTB-UHFFFAOYSA-N	0	0	456.593	3.631	50	30		JHEARN
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCC(c3nc4ccccc4s3)CC2)CC1	ZINC000012567520	556066882	/nfs/dbraw/zinc/06/68/82/556066882.db2.gz	QLRTWFRMSCSNCN-UHFFFAOYSA-N	0	0	494.642	3.975	50	30		JHEARN
O=C(c1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)c(Cl)c1	ZINC000012574229	556074668	/nfs/dbraw/zinc/07/46/68/556074668.db2.gz	LINVAKODGXNRBJ-IBGZPJMESA-N	0	0	465.333	3.887	50	30		JHEARN
C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]21C(=O)N[C@@H](C)c1ccccc1Br	ZINC000012783348	556112260	/nfs/dbraw/zinc/11/22/60/556112260.db2.gz	LZSQVKIDHSXLEI-WNSKOXEYSA-N	0	0	468.351	3.791	50	30		JHEARN
CN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1	ZINC000012922083	556140452	/nfs/dbraw/zinc/14/04/52/556140452.db2.gz	VBWZANBRZCXOQK-UHFFFAOYSA-N	0	0	466.390	3.924	50	30		JHEARN
N#C[C@@H](Cc1ccccc1)Sc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1	ZINC000012922406	556141094	/nfs/dbraw/zinc/14/10/94/556141094.db2.gz	PZMXCJJQNNBJKH-HXUWFJFHSA-N	0	0	490.610	3.514	50	30		JHEARN
C=CCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1	ZINC000024613707	556142328	/nfs/dbraw/zinc/14/23/28/556142328.db2.gz	UMJMHNGYWMROCH-UHFFFAOYSA-N	0	0	493.988	3.575	50	30		JHEARN
N#Cc1cn(C2CC2)c(=O)n(CC(=O)N(Cc2ccc(Cl)cc2)C23CC4CC(CC(C4)C2)C3)c1=O	ZINC000012947715	556158302	/nfs/dbraw/zinc/15/83/02/556158302.db2.gz	MCXIRSNQWMVYKC-UHFFFAOYSA-N	0	0	493.007	3.868	50	30		JHEARN
N#Cc1cccc(NC(=O)CSc2nc3nn(-c4ccccc4)c(=O)c-3c3n2CCCCC3)c1	ZINC000012987026	556181183	/nfs/dbraw/zinc/18/11/83/556181183.db2.gz	QWWYYCVQRCUJRX-UHFFFAOYSA-N	0	0	470.558	3.863	50	30		JHEARN
N#Cc1ccc(C(=O)N2CCN(c3nc4nccc(-c5cccc(C(F)(F)F)c5)n4n3)CC2)cc1	ZINC000025149255	556189017	/nfs/dbraw/zinc/18/90/17/556189017.db2.gz	HCGAHPKMICYPHN-UHFFFAOYSA-N	0	0	477.450	3.644	50	30		JHEARN
C[C@H](C(=O)Nc1ccccc1C(F)(F)F)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1	ZINC000027105290	556274065	/nfs/dbraw/zinc/27/40/65/556274065.db2.gz	UBTCIBMUGDJFAH-CQSZACIVSA-N	0	0	459.428	3.974	50	30		JHEARN
CC(=[NH+]CCCN1CCOCC1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1-c1ccccc1	ZINC000018106379	556288399	/nfs/dbraw/zinc/28/83/99/556288399.db2.gz	BHZKIWIBDFEQPN-NLRVBDNBSA-N	0	0	461.591	3.974	50	30		JHEARN
CCOc1ccc(N2C(=O)C[C@@H](Sc3nc(N)c(C#N)c(-c4ccccc4)c3C#N)C2=O)cc1	ZINC000018140577	556292840	/nfs/dbraw/zinc/29/28/40/556292840.db2.gz	ZGFAQFMFMJMFKE-HXUWFJFHSA-N	0	0	469.526	3.897	50	30		JHEARN
C=CCOc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	ZINC000018159039	556296277	/nfs/dbraw/zinc/29/62/77/556296277.db2.gz	COFITUBMMUDHRV-DEOSSOPVSA-N	0	0	462.546	3.552	50	30		JHEARN
COc1ccc(OC)c([C@H]2C3C(=O)C[C@H](c4cc(OC)c(OC)c(OC)c4)CC3=Nc3ncnn32)c1	ZINC000018198237	556305189	/nfs/dbraw/zinc/30/51/89/556305189.db2.gz	OEBZKNYURFOXKH-SHACYNPGSA-N	0	0	492.532	3.737	50	30		JHEARN
COc1cc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3cccc([N+](=O)[O-])c3)C2)cc(OC)c1OC	ZINC000018198245	556305245	/nfs/dbraw/zinc/30/52/45/556305245.db2.gz	DFWATMYSVFGIAM-FPTDNZKUSA-N	0	0	477.477	3.628	50	30		JHEARN
COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccc(OC)c(OC)c3)C2)cc1OC	ZINC000018200891	556308708	/nfs/dbraw/zinc/30/87/08/556308708.db2.gz	ZQWOSVBVBAKTGE-UPCLLVRISA-N	0	0	462.506	3.728	50	30		JHEARN
C=CCc1cc(C(=O)Nc2c3ccccc3oc2C(=O)N2CCOCC2)cc(OC)c1OC	ZINC000018233423	556313950	/nfs/dbraw/zinc/31/39/50/556313950.db2.gz	CIBQIXCRVJZOHE-UHFFFAOYSA-N	0	0	450.491	3.903	50	30		JHEARN
C[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)N1CCN(c2ccccn2)CC1	ZINC000018244371	556314814	/nfs/dbraw/zinc/31/48/14/556314814.db2.gz	OPAKTYXIBRZSID-IBGZPJMESA-N	0	0	459.594	3.694	50	30		JHEARN
C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(I)cc1	ZINC000019800687	556378236	/nfs/dbraw/zinc/37/82/36/556378236.db2.gz	JLBSWRFHFNJKNH-UHFFFAOYSA-N	0	0	479.314	3.984	50	30		JHEARN
C=CCN1C(=O)COc2ccc(-c3csc(NC(=O)c4ccc(OC)c(OC)c4)n3)cc21	ZINC000019820193	556389080	/nfs/dbraw/zinc/38/90/80/556389080.db2.gz	DWNMVNBRHPMVOQ-UHFFFAOYSA-N	0	0	451.504	3.991	50	30		JHEARN
N#Cc1c(COC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cn2ccccc12	ZINC000032899356	556527046	/nfs/dbraw/zinc/52/70/46/556527046.db2.gz	FDKYWMIABXFMJH-MRXNPFEDSA-N	0	0	457.939	3.608	50	30		JHEARN
CCOCCOC(=O)c1ccc2c(c1)N(Cc1ccc(C#N)cc1)C(=O)c1ccccc1S2(=O)=O	ZINC000032947252	556562854	/nfs/dbraw/zinc/56/28/54/556562854.db2.gz	YANJSPAANJJYTE-UHFFFAOYSA-N	0	0	490.537	3.745	50	30		JHEARN
COc1cc(CN=Nc2nc(Nc3ccccc3)nc(-n3nc(C)cc3C)n2)cc(OC)c1OC	ZINC000008683019	562951671	/nfs/dbraw/zinc/95/16/71/562951671.db2.gz	KOYGLTLBUXYMNL-AFUMVMLFSA-N	0	0	474.525	3.890	50	30		JHEARN
CCn1nc(C)c(CNC(=NC(=O)c2cccc(OC)c2OC)Nc2ccc(OC)c(OC)c2)c1C	ZINC000032972006	569603995	/nfs/dbraw/zinc/60/39/95/569603995.db2.gz	SDUDYHZEZCXNHU-UHFFFAOYSA-N	0	0	495.580	3.952	50	30		JHEARN
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(Cl)c1	ZINC000033834261	569635932	/nfs/dbraw/zinc/63/59/32/569635932.db2.gz	UMSQTXBRICKMLL-YHBQJITHSA-N	0	0	461.942	3.533	50	30		JHEARN
N#Cc1ccc(N2CCN(S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)nc1	ZINC000033904277	569637140	/nfs/dbraw/zinc/63/71/40/569637140.db2.gz	PNIWFPFUPDLLFZ-UHFFFAOYSA-N	0	0	464.391	3.502	50	30		JHEARN
N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(=O)(=O)C(F)(F)F	ZINC000033900823	569637198	/nfs/dbraw/zinc/63/71/98/569637198.db2.gz	LGHZJDKSVUTELU-UHFFFAOYSA-N	0	0	453.151	3.945	50	30	in-vitro	JHEARN
C=CCN1C(=O)[C@](O)(CC(=O)C=Cc2ccc3c(c2)OCO3)c2cc(Br)ccc21	ZINC000034721429	569652576	/nfs/dbraw/zinc/65/25/76/569652576.db2.gz	QFLBXZQJZPAUGK-DUHSGYRUSA-N	0	0	456.292	3.571	50	30		JHEARN
CCN1CCc2c(c(CN(CC3CC3)S(=O)(=O)c3ccccc3C#N)nn2-c2ccccc2)C1	ZINC000034762539	569657982	/nfs/dbraw/zinc/65/79/82/569657982.db2.gz	RWKCKDKRHLQJFV-UHFFFAOYSA-N	0	0	475.618	3.723	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nc2nc(N(CC)CC)sc2c1=O	ZINC000065320055	569674406	/nfs/dbraw/zinc/67/44/06/569674406.db2.gz	MHCFVCQWUOEWHF-UHFFFAOYSA-N	0	0	489.623	3.633	50	30		JHEARN
C=CCn1c(=O)c2sc(N3CCCCC3)nc2nc1SCC(=O)Nc1cccc(F)c1	ZINC000065320121	569674509	/nfs/dbraw/zinc/67/45/09/569674509.db2.gz	OYRGVPMYJPDOED-UHFFFAOYSA-N	0	0	459.572	3.899	50	30		JHEARN
Cc1c(C)n(Cc2ccc(F)cc2)c(NC(=O)CN2CCN(C(=O)c3cccs3)CC2)c1C#N	ZINC000035399819	569690184	/nfs/dbraw/zinc/69/01/84/569690184.db2.gz	BUELGBPXWZMABF-UHFFFAOYSA-N	0	0	479.581	3.622	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2nccs2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C	ZINC000072191782	569699956	/nfs/dbraw/zinc/69/99/56/569699956.db2.gz	URPXSMJVWCEOJB-QGZVFWFLSA-N	0	0	456.597	3.779	50	30		JHEARN
C=CCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1nc(C)c(C)s1	ZINC000072191665	569700000	/nfs/dbraw/zinc/70/00/00/569700000.db2.gz	UOVQLEBXKYIGRV-UHFFFAOYSA-N	0	0	460.560	3.589	50	30		JHEARN
CC[C@@H](C)[C@H](NC(=O)Nc1cccc(C#N)c1)C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1	ZINC000035729432	569709062	/nfs/dbraw/zinc/70/90/62/569709062.db2.gz	RSNKGIKQOLNQET-YJYMSZOUSA-N	0	0	478.534	3.980	50	30		JHEARN
COc1ccc(OC)c([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)c1	ZINC000095351791	569722728	/nfs/dbraw/zinc/72/27/28/569722728.db2.gz	NVYJPDMSHWWYKR-FQEVSTJZSA-N	0	0	453.520	3.630	50	30		JHEARN
Cc1ncc(CN2CCN(CCC#N)CC2)c2cc(-c3cc(=O)oc4cc5c(cc43)OCO5)oc21	ZINC000095478318	569724524	/nfs/dbraw/zinc/72/45/24/569724524.db2.gz	RFTBZUYLVMQWOZ-UHFFFAOYSA-N	0	0	472.501	3.670	50	30		JHEARN
Cc1nn(CCO)c(C)c1/C=C1\CC(C#N)(c2ccccc2)C/C(=C\c2c(C)nn(CCO)c2C)C1=O	ZINC000096133903	569736435	/nfs/dbraw/zinc/73/64/35/569736435.db2.gz	KDABCOGTKCNCNL-OZEVPFDHSA-N	0	0	499.615	3.589	50	30		JHEARN
O=C1/C(=N/c2ccccc2)c2ccccc2N1CN1CCN(Cc2ccc3c(c2)OCO3)CC1	ZINC000100068862	569752341	/nfs/dbraw/zinc/75/23/41/569752341.db2.gz	LGYBJDMLXACVHR-BYCLXTJYSA-N	0	0	454.530	3.658	50	30		JHEARN
CCOC(=O)c1ccc(/N=C2/S[C@H](C(=O)Nc3ccc(C(=O)OCC)cc3)CC(=O)N2C)cc1	ZINC000100216578	569755610	/nfs/dbraw/zinc/75/56/10/569755610.db2.gz	QKZAEYUDNYPISY-RVYVDECRSA-N	0	0	483.546	3.630	50	30		JHEARN
C=CCNC(=O)[C@@H](NC(=O)c1cccc(C)c1)C1CCN(C(=O)c2cccc(Br)c2)CC1	ZINC000036212122	569757133	/nfs/dbraw/zinc/75/71/33/569757133.db2.gz	MQBWNBNNDJTVLP-QFIPXVFZSA-N	0	0	498.421	3.711	50	30		JHEARN
O=C1CC(c2ccccc2)CC(=O)C1=CNCCN1CCN(C(=S)Nc2ccccc2Cl)CC1	ZINC000100666416	569766358	/nfs/dbraw/zinc/76/63/58/569766358.db2.gz	XSVVYKRZEJRHQX-UHFFFAOYSA-N	0	0	497.064	3.844	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1F	ZINC000100673367	569766612	/nfs/dbraw/zinc/76/66/12/569766612.db2.gz	WBFYOKXKGPWTGB-CDNPAEQRSA-N	0	0	479.504	3.768	50	30		JHEARN
C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1cccc(OCCCCC)c1	ZINC000100874770	569773540	/nfs/dbraw/zinc/77/35/40/569773540.db2.gz	OWGXKNQULIQOAC-GYHWCHFESA-N	0	0	459.593	3.846	50	30		JHEARN
COc1cccc(NC(=O)CC2S/C(=N\S(=O)(=O)c3ccccc3)N(c3ccccc3)C2=O)c1	ZINC000100918705	569775797	/nfs/dbraw/zinc/77/57/97/569775797.db2.gz	GEMODPPJYICMKM-TYGLDRHGSA-N	0	0	495.582	3.917	50	30	aggregator	JHEARN
CCN1C(=O)/C(=C/c2ccc(OC)cc2OC)S/C1=N/S(=O)(=O)c1ccc(F)cc1	ZINC000100973726	569778327	/nfs/dbraw/zinc/77/83/27/569778327.db2.gz	TWBOFQPYDGXUPH-OADBCFLWSA-N	0	0	450.513	3.524	50	30		JHEARN
CCNC(=O)[C@]1(OCc2ccccc2C#N)C[C@H]2OC(C)(C)O[C@H]2[C@H](OCc2ccccc2)C1	ZINC000037422714	569788758	/nfs/dbraw/zinc/78/87/58/569788758.db2.gz	GQJJRHWHLJOBHR-CHQSNSNVSA-N	0	0	464.562	3.849	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1	ZINC000101287438	569789474	/nfs/dbraw/zinc/78/94/74/569789474.db2.gz	BJAJVTTZEPNNJO-NXLSWJSLSA-N	0	0	480.536	3.535	50	30		JHEARN
C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1	ZINC000101313501	569792265	/nfs/dbraw/zinc/79/22/65/569792265.db2.gz	AMKHLFHRBMPLCB-NXLSWJSLSA-N	0	0	473.529	3.969	50	30		JHEARN
CSc1cccc(/N=C2/S/C(=C/c3ccccc3OCC(=O)N3CCOCC3)C(=O)N2C)c1	ZINC000101562913	569801501	/nfs/dbraw/zinc/80/15/01/569801501.db2.gz	HDPFFBJKKHUBBD-JEBQXDLDSA-N	0	0	483.615	3.880	50	30		JHEARN
CCCCc1c(C)nc2[nH]c(N(Cc3ccc(C#N)cc3)C(=O)c3ccccc3F)nn2c1=O	ZINC000101878746	569806887	/nfs/dbraw/zinc/80/68/87/569806887.db2.gz	OWIVZADRTPBXHA-UHFFFAOYSA-N	0	0	458.497	3.926	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc1	ZINC000102008995	569808931	/nfs/dbraw/zinc/80/89/31/569808931.db2.gz	BQNRIBQVVXMGTH-RBQRDFNRSA-N	0	0	487.618	3.995	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(Cl)c(O)c(OCC)c1	ZINC000102008977	569808940	/nfs/dbraw/zinc/80/89/40/569808940.db2.gz	RJGYGRAMFSJMLH-JPJOULJCSA-N	0	0	477.941	3.620	50	30		JHEARN
CCCCOc1ccccc1[C@@H]1C(C(=O)OCCOC)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@H](C)C2	ZINC000102009449	569808962	/nfs/dbraw/zinc/80/89/62/569808962.db2.gz	JOAPYTHYJLHCID-FQQGMQMYSA-N	0	0	485.577	3.668	50	30		JHEARN
Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccncc1	ZINC000102169329	569810384	/nfs/dbraw/zinc/81/03/84/569810384.db2.gz	UTQNCULHBFVGEH-IUKMQXEJSA-N	0	0	493.604	3.569	50	30		JHEARN
Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccnc1	ZINC000102169269	569810407	/nfs/dbraw/zinc/81/04/07/569810407.db2.gz	ASJYINSBEJOXTD-NPJIAGGLSA-N	0	0	493.604	3.569	50	30		JHEARN
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(O)cc2)cc1	ZINC000102169990	569810545	/nfs/dbraw/zinc/81/05/45/569810545.db2.gz	SAGXWDABJZNXGV-NPJIAGGLSA-N	0	0	494.588	3.571	50	30		JHEARN
Cc1c(C)n(-c2cccc(F)c2)c(NC(=O)CN(Cc2ccc(C(N)=O)cc2)C2CC2)c1C#N	ZINC000040059788	569815187	/nfs/dbraw/zinc/81/51/87/569815187.db2.gz	JNHWSEXRPRYALI-UHFFFAOYSA-N	0	0	459.525	3.807	50	30		JHEARN
CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC	ZINC000102862715	569825188	/nfs/dbraw/zinc/82/51/88/569825188.db2.gz	ABMFIEXVKIWYSV-AYWGPLOBSA-N	0	0	461.518	3.802	50	30		JHEARN
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1	ZINC000102931913	569828684	/nfs/dbraw/zinc/82/86/84/569828684.db2.gz	GAEMFGXQQXXTNP-AYWGPLOBSA-N	0	0	484.980	3.883	50	30		JHEARN
O=C(N=C(NCc1ccncc1)Nc1ccc(Br)cc1)c1ccc2c(c1)OCO2	ZINC000045939625	569840350	/nfs/dbraw/zinc/84/03/50/569840350.db2.gz	ORVDMBBMHXZHHM-UHFFFAOYSA-N	0	0	453.296	3.971	50	30		JHEARN
COC(=O)c1ccc(C(=O)N=C(NCc2cccnc2)Nc2cc(Cl)ccc2OC)cc1	ZINC000046127445	569844755	/nfs/dbraw/zinc/84/47/55/569844755.db2.gz	KOKDNQVNNBFATN-UHFFFAOYSA-N	0	0	452.898	3.928	50	30		JHEARN
COc1cc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccc(Br)cc2)cc(OC)c1OC	ZINC000046129490	569844836	/nfs/dbraw/zinc/84/48/36/569844836.db2.gz	FUHUFTXUWPSHHA-KRWDZBQOSA-N	0	0	492.370	3.852	50	30		JHEARN
C=CCC[C@@H](O)CN(CCOC)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1	ZINC000105002620	569849166	/nfs/dbraw/zinc/84/91/66/569849166.db2.gz	FJUJCHPENAQJOB-HYBUGGRVSA-N	0	0	488.650	3.537	50	30		JHEARN
NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1CCCc1nnc2ccccn21	ZINC000218134451	569882794	/nfs/dbraw/zinc/88/27/94/569882794.db2.gz	ZZAXUGWUDZJKEM-UHFFFAOYSA-N	0	0	450.955	3.651	50	30		JHEARN
C=CCN1C(=O)[C@]2(SC1=S)[C@H](c1cccc(OC)c1)CN(C)[C@@]21c2cc(F)ccc2N(C)C1=O	ZINC000227248400	570040168	/nfs/dbraw/zinc/04/01/68/570040168.db2.gz	YQUCBZNVCRATCF-QTLGCAHFSA-N	0	0	497.617	3.520	50	30		JHEARN
N#Cc1ccccc1N1CCN2c3ccc(C(F)(F)F)cc3C[C@H](C(=O)NC[C@H]3CCCO3)[C@@H]2C1	ZINC000247639613	570068647	/nfs/dbraw/zinc/06/86/47/570068647.db2.gz	GKHKJXIEIZTIMG-DPLHUUCSSA-N	0	0	484.522	3.740	50	30		JHEARN
COc1ccccc1NC(=O)[C@@H]1[C@@H](c2ccc(Br)cc2)Nc2c(C#N)cnn2[C@]1(C)O	ZINC000248136557	570075192	/nfs/dbraw/zinc/07/51/92/570075192.db2.gz	OAJRVYIYUNZSAT-NNMXDRDESA-N	0	0	482.338	3.613	50	30		JHEARN
CC(C)(C)C(=O)[C@@H]1[C@H](c2ccncc2)[C@](C#N)(C(N)=O)[C@H]2C=Cc3cc(Br)ccc3N21	ZINC000248273317	570077305	/nfs/dbraw/zinc/07/73/05/570077305.db2.gz	QZKMTHADUPLENL-KCOOYEKVSA-N	0	0	479.378	3.822	50	30		JHEARN
COc1ccc(-c2csc(C(C#N)C(=O)CCCC[C@@H]3SC[C@H]4NC(=O)N[C@H]43)n2)cc1	ZINC000252487137	570081825	/nfs/dbraw/zinc/08/18/25/570081825.db2.gz	SFZWSODSTVTUPT-WSTLGDPDSA-N	0	0	456.593	3.721	50	30		JHEARN
CC(=NO)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3([N+](=O)[O-])c3ccccc32)cc1	ZINC000252589982	570083937	/nfs/dbraw/zinc/08/39/37/570083937.db2.gz	AOVJRSFFRNIQMT-ZQFKLAOWSA-N	0	0	453.454	3.670	50	30		JHEARN
CN(C)c1ccc(CN=Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCOCC3)n2)cc1	ZINC000252596071	570084501	/nfs/dbraw/zinc/08/45/01/570084501.db2.gz	CGRLELWJFIKMDF-UHFFFAOYSA-N	0	0	486.502	3.983	50	30		JHEARN
Fc1c(F)c(F)c(C=NN=c2nc(N3CCCCC3)[nH]c(N3CCCCC3)n2)c(F)c1F	ZINC000252627173	570088692	/nfs/dbraw/zinc/08/86/92/570088692.db2.gz	ROFOZHOVXXFZOG-UHFFFAOYSA-N	0	0	455.435	3.994	50	30		JHEARN
COc1ccc(CN=Nc2nc(Nc3ccc(Cl)cc3)nc(N3CCOCC3)n2)cc1OC	ZINC000252628592	570088975	/nfs/dbraw/zinc/08/89/75/570088975.db2.gz	STPQWJXEIDYFSL-UHFFFAOYSA-N	0	0	469.933	3.568	50	30		JHEARN
C(=NN=c1cc(N2CCOCC2)[nH]c(N2CCOCC2)n1)c1c2ccccc2cc2ccccc21	ZINC000252642008	570090528	/nfs/dbraw/zinc/09/05/28/570090528.db2.gz	ZIBJMTUIEOATBN-UHFFFAOYSA-N	0	0	468.561	3.902	50	30		JHEARN
COc1ccc([C@@H]2O[C@H]2C(=O)c2cc(OC)c(OC)c(OC)c2Br)cc1OC	ZINC000253471710	570099460	/nfs/dbraw/zinc/09/94/60/570099460.db2.gz	XSOKVZSNRIPFHE-PXNSSMCTSA-N	0	0	453.285	3.815	50	30		JHEARN
C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)NCCc5c[nH]cn5)CC[C@@]43C)[C@@H]1CC[C@H]2O	ZINC000253499538	570101004	/nfs/dbraw/zinc/10/10/04/570101004.db2.gz	JCZWRYDTPWMMKC-LRZUYYGVSA-N	0	0	454.615	3.765	50	30	biogenic	JHEARN
CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000253533646	570103267	/nfs/dbraw/zinc/10/32/67/570103267.db2.gz	OTISSVUPJCZLPE-PXAIHJKBSA-N	0	0	496.652	3.724	50	30	biogenic	JHEARN
CC(=O)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](OC(C)=O)C[C@@]21C	ZINC000253533940	570103393	/nfs/dbraw/zinc/10/33/93/570103393.db2.gz	UXIOOFFEDDGBOZ-PGMJQFFSSA-N	0	0	460.542	3.922	50	30		JHEARN
Cc1ccc(C)c(S(=O)(=O)c2c(N)n(N=Cc3ccccc3O)c3nc4ccccc4nc32)c1	ZINC000334158236	570184195	/nfs/dbraw/zinc/18/41/95/570184195.db2.gz	ANDWNTFYJWKRMH-UHFFFAOYSA-N	0	0	471.542	3.986	50	30		JHEARN
O=C(N=C1SC2=C(CCCC2)C1C(=O)N[C@@H]1CCS(=O)(=O)C1)c1ccc(Cl)cc1	ZINC000334158077	570184212	/nfs/dbraw/zinc/18/42/12/570184212.db2.gz	NFPCGCPHAIAUDD-DFQZKALISA-N	0	0	452.985	4.000	50	30		JHEARN
COc1ccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1	ZINC000002982435	194194517	/nfs/dbraw/zinc/19/45/17/194194517.db2.gz	GVLWKQFNUMVAJT-UHFFFAOYSA-N	0	0	479.558	3.912	50	30		JHEARN
N#Cc1ccc(NC(=O)COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1	ZINC000003304909	194274427	/nfs/dbraw/zinc/27/44/27/194274427.db2.gz	IHJIMJKJGGKDBC-NTEUORMPSA-N	0	0	487.537	3.505	50	30		JHEARN
Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4sccc4C#N)cc3C2=O)c1	ZINC000003297512	194270994	/nfs/dbraw/zinc/27/09/94/194270994.db2.gz	UPDDFIBBKHPYOA-UHFFFAOYSA-N	0	0	459.483	3.833	50	30		JHEARN
C=CCn1c(=O)c2ccccc2nc1SCCS(=O)(=O)Oc1ccc(Br)cc1	ZINC000003325541	194282935	/nfs/dbraw/zinc/28/29/35/194282935.db2.gz	GVUUPOVTKGOJDM-UHFFFAOYSA-N	0	0	481.393	3.846	50	30		JHEARN
CN(CC(=O)Nc1nnc(SCc2ccc(C#N)cc2)s1)S(=O)(=O)c1ccc(Cl)cc1	ZINC000003449539	194328615	/nfs/dbraw/zinc/32/86/15/194328615.db2.gz	HXKSFWSTDUBQCL-UHFFFAOYSA-N	0	0	494.023	3.615	50	30		JHEARN
COc1ccc(CCN2C(=O)[C@@](NC(=O)C3CC3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1OC	ZINC000003627357	194343302	/nfs/dbraw/zinc/34/33/02/194343302.db2.gz	BLZPLQLLZYZJDP-XMMPIXPASA-N	0	0	494.510	3.559	50	30		JHEARN
CCOc1ccccc1N1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)OC(C)C)CC1	ZINC000004082757	194375981	/nfs/dbraw/zinc/37/59/81/194375981.db2.gz	YKCMPIKMFACLOY-IBGZPJMESA-N	0	0	459.550	3.914	50	30		JHEARN
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C(F)(F)F)cc1	ZINC000004766882	194397592	/nfs/dbraw/zinc/39/75/92/194397592.db2.gz	DUNPYPXRMFSIDW-OEPMTFCVSA-N	0	0	481.467	3.508	50	30		JHEARN
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C(F)(F)F)cc1	ZINC000004766887	194397656	/nfs/dbraw/zinc/39/76/56/194397656.db2.gz	DUNPYPXRMFSIDW-LLSQANQASA-N	0	0	481.467	3.508	50	30		JHEARN
CCOc1ccccc1[C@@H]1C(C(=O)OCCOC(C)C)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@@H](C)C2	ZINC000004787040	194398851	/nfs/dbraw/zinc/39/88/51/194398851.db2.gz	WXDMEXIRLKIVRU-JFJYTDJESA-N	0	0	485.577	3.667	50	30		JHEARN
N#C/C(C(=O)Nc1ccccc1)=c1\s/c(=C/c2ccccc2Cl)c(=O)n1-c1ccccc1	ZINC000009291544	194667070	/nfs/dbraw/zinc/66/70/70/194667070.db2.gz	NLVSUOUSXDOAFS-UZYICCJWSA-N	0	0	457.942	3.694	50	30		JHEARN
CCn1c(CCNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)c1ccc(C#N)cc1	ZINC000009328187	194693350	/nfs/dbraw/zinc/69/33/50/194693350.db2.gz	WPDHGLFLHMCRFH-UHFFFAOYSA-N	0	0	453.955	3.771	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)nnc1-c1ccccc1	ZINC000009632056	194830828	/nfs/dbraw/zinc/83/08/28/194830828.db2.gz	ZQNHYLOIJYQDMW-UHFFFAOYSA-N	0	0	492.026	3.766	50	30		JHEARN
C=CCN(Cc1cccs1)C(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2	ZINC000009640697	194844851	/nfs/dbraw/zinc/84/48/51/194844851.db2.gz	AGHPSAYPTTXNBH-UHFFFAOYSA-N	0	0	498.626	3.925	50	30		JHEARN
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)OC3(CCCC3)O4)CC2)cc1	ZINC000009669623	194869890	/nfs/dbraw/zinc/86/98/90/194869890.db2.gz	MDRODXOMRJQJKB-UHFFFAOYSA-N	0	0	467.547	3.639	50	30		JHEARN
Cc1nc(SCC(=O)N2CCN(Cc3nc4ccccc4s3)CC2)c(C#N)c(C)c1C	ZINC000012609848	195053750	/nfs/dbraw/zinc/05/37/50/195053750.db2.gz	YQMIEJFPOSVLSZ-UHFFFAOYSA-N	0	0	451.621	3.925	50	30		JHEARN
C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)c1cc(C)n(-c2nc[nH]n2)c1C	ZINC000012617690	195055687	/nfs/dbraw/zinc/05/56/87/195055687.db2.gz	BCCUBWWWTMFOAO-UHFFFAOYSA-N	0	0	467.530	3.683	50	30		JHEARN
C[C@@H](Sc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1	ZINC000012634779	195066320	/nfs/dbraw/zinc/06/63/20/195066320.db2.gz	YFXNSCCZGFELPK-VXGBXAGGSA-N	0	0	489.566	3.827	50	30		JHEARN
Cc1cc(C)n(CC(=O)Nc2cccc(C(=O)NCc3ccc(F)cc3Cl)c2)c(=O)c1C#N	ZINC000021354311	195297230	/nfs/dbraw/zinc/29/72/30/195297230.db2.gz	KSVHMPZZXGEVFF-UHFFFAOYSA-N	0	0	466.900	3.698	50	30		JHEARN
COc1ccccc1N1CCN(CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)CC1	ZINC000058173628	195371136	/nfs/dbraw/zinc/37/11/36/195371136.db2.gz	WFQASJKDOAXPCC-UHFFFAOYSA-N	0	0	457.578	3.794	50	30		JHEARN
COc1cc(C(=O)/C=C/c2cnc3c(c2)c(C)nn3[C@H]2CCS(=O)(=O)C2)ccc1OC(F)F	ZINC000062590188	195425312	/nfs/dbraw/zinc/42/53/12/195425312.db2.gz	VYRRIAMVHNDGRO-WMHVBEDNSA-N	0	0	477.489	3.605	50	30		JHEARN
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)cc1	ZINC000102369024	130123163	/nfs/dbraw/zinc/12/31/63/130123163.db2.gz	QXARCESQXYSPBT-SBXHHDGASA-N	0	0	464.562	3.618	50	30		JHEARN
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccc(F)cc3)ccc2O1	ZINC000102482144	130135523	/nfs/dbraw/zinc/13/55/23/130135523.db2.gz	PYBVDEXVMMROFT-KZVIGXRYSA-N	0	0	461.493	3.858	50	30		JHEARN
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC	ZINC000102531837	130185319	/nfs/dbraw/zinc/18/53/19/130185319.db2.gz	BCHLMQOXOJYPOI-NXLSWJSLSA-N	0	0	491.544	3.811	50	30		JHEARN
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(F)c2)c1C	ZINC000102533361	130186980	/nfs/dbraw/zinc/18/69/80/130186980.db2.gz	OATYQTHCDCANED-IAMBOQNYSA-N	0	0	477.492	3.964	50	30		JHEARN
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(C)cc1	ZINC000102541630	130197401	/nfs/dbraw/zinc/19/74/01/130197401.db2.gz	OYONLRBBPXCWSO-COUQNMRISA-N	0	0	455.518	3.660	50	30		JHEARN
CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)c1	ZINC000102561776	130209478	/nfs/dbraw/zinc/20/94/78/130209478.db2.gz	MQWHTFUFDPNXFR-SBXHHDGASA-N	0	0	472.497	3.873	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1	ZINC000102804605	130312226	/nfs/dbraw/zinc/31/22/26/130312226.db2.gz	GRJXDCOIVXGLPO-ZHHPLPSFSA-N	0	0	490.512	3.738	50	30		JHEARN
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)s1	ZINC000102880309	130355839	/nfs/dbraw/zinc/35/58/39/130355839.db2.gz	VCZIOAGWRBETAO-MRJHHRETSA-N	0	0	469.607	3.637	50	30		JHEARN
CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc1	ZINC000102888501	130369778	/nfs/dbraw/zinc/36/97/78/130369778.db2.gz	GCSDBYCJVWTXTH-NXLSWJSLSA-N	0	0	473.529	3.729	50	30		JHEARN
O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2	ZINC000102892724	130374874	/nfs/dbraw/zinc/37/48/74/130374874.db2.gz	UGOJQUYTQBMXBW-AYWGPLOBSA-N	0	0	472.453	3.988	50	30		JHEARN
COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1OC	ZINC000102925580	130396029	/nfs/dbraw/zinc/39/60/29/130396029.db2.gz	UOLRVXQENMHWII-CFOFYBNBSA-N	0	0	457.910	3.958	50	30		JHEARN
C#CCOc1c(I)cc(/C=C2\SC(=O)N(CC)C2=O)cc1OCC	ZINC000009295923	518318025	/nfs/dbraw/zinc/31/80/25/518318025.db2.gz	OCHANKNGUJFLDX-UVTDQMKNSA-N	0	0	457.289	3.758	50	30		JHEARN
CC(C)(C)C(=O)[C@@H]1[C@H](c2ccncc2)[C@@](C#N)(C(N)=O)[C@@H]2C=Cc3cc(Br)ccc3N12	ZINC000015023851	518595568	/nfs/dbraw/zinc/59/55/68/518595568.db2.gz	QZKMTHADUPLENL-XHOYROJHSA-N	0	0	479.378	3.822	50	30		JHEARN
C=CCC[C@H](O)CN(CCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1	ZINC000036309568	518723920	/nfs/dbraw/zinc/72/39/20/518723920.db2.gz	ULSBXFDAHUQPPY-REWPJTCUSA-N	0	0	476.614	3.668	50	30		JHEARN
C=CCN(C(=O)c1ccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)cc1)c1nc2c(s1)CCCC2	ZINC000015968944	518738325	/nfs/dbraw/zinc/73/83/25/518738325.db2.gz	LZCHNRIEVYCQHT-IRXDYDNUSA-N	0	0	475.636	3.653	50	30		JHEARN
C=CCN(c1ccccc1)S(=O)(=O)c1ccc2ncc(C(=O)N3CCC(C)CC3)c(O)c2c1	ZINC000009495293	518818642	/nfs/dbraw/zinc/81/86/42/518818642.db2.gz	LWUCIJQIAFPFMY-UHFFFAOYSA-N	0	0	465.575	3.782	50	30		JHEARN
C=CCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccccc3F)c3ccccc32)SC1=S	ZINC000002695362	518827810	/nfs/dbraw/zinc/82/78/10/518827810.db2.gz	UYJXFCRZSUSJOU-HNENSFHCSA-N	0	0	453.520	3.568	50	30		JHEARN
C=CCN1C(C(C)=O)=C(OC(=O)c2ccccc2Br)c2ccccc2S1(=O)=O	ZINC000020893998	518852216	/nfs/dbraw/zinc/85/22/16/518852216.db2.gz	NDSKZPLNWMMUTP-UHFFFAOYSA-N	0	0	462.321	3.754	50	30		JHEARN
C=CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(Cl)cc1)=C(O)C(=O)N2CCCOC	ZINC000009556935	518878754	/nfs/dbraw/zinc/87/87/54/518878754.db2.gz	HMLVWXMASQLHON-RUZDIDTESA-N	0	0	466.921	3.642	50	30		JHEARN
C=CCN1c2ccccc2[C@]2(c3c(oc4ccc(C)cc4c3=O)C(=O)N2C[C@H]2CCCO2)C1=O	ZINC000008917018	518881234	/nfs/dbraw/zinc/88/12/34/518881234.db2.gz	DGDZRPQUDYMEAD-CRYYWNKWSA-N	0	0	456.498	3.512	50	30	biogenic	JHEARN
C=CCNC(=O)[C@H](C)OC(=O)CCc1nc2cc(C(F)(F)F)ccc2n(Cc2ccccc2)c1=O	ZINC000016746737	518924833	/nfs/dbraw/zinc/92/48/33/518924833.db2.gz	PQLXLUXSOFVUII-INIZCTEOSA-N	0	0	487.478	3.630	50	30		JHEARN
C=CCNc1nc(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2OCCOC)cs1	ZINC000009284005	518962720	/nfs/dbraw/zinc/96/27/20/518962720.db2.gz	PDXRHYKIYCUCHH-UHFFFAOYSA-N	0	0	459.446	3.581	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1	ZINC000009339671	518969261	/nfs/dbraw/zinc/96/92/61/518969261.db2.gz	CRDFOCQBEBJNJF-VOSMRYOYSA-N	0	0	480.973	3.626	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1ccc(OC(=O)c2ccco2)cc1	ZINC000001856577	518969494	/nfs/dbraw/zinc/96/94/94/518969494.db2.gz	PNDSBWUJRAZXTQ-HXUWFJFHSA-N	0	0	452.488	3.878	50	30		JHEARN
C=CCOC[C@@H](O)CN(CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1	ZINC000036303817	518986009	/nfs/dbraw/zinc/98/60/09/518986009.db2.gz	BCLNJRTVHOKNJO-QHCPKHFHSA-N	0	0	481.593	3.994	50	30		JHEARN
C=CCO[C@H]1O[C@@H]2COC(C)(C)O[C@H]2[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1	ZINC000008917981	519000650	/nfs/dbraw/zinc/00/06/50/519000650.db2.gz	WNYUEOGEMGXQLJ-ILJOYBHNSA-N	0	0	468.502	3.517	50	30	biogenic	JHEARN
C=CCOc1cccc(C(=O)N2CCC3(C[C@H]3C(=O)Nc3cccc(N4CCNC4=O)c3)CC2)c1	ZINC000011788669	519051451	/nfs/dbraw/zinc/05/14/51/519051451.db2.gz	GUAFZMCJJCUBLH-QHCPKHFHSA-N	0	0	474.561	3.662	50	30		JHEARN
C=CCn1c(=O)c2c(ncn2Cc2ccc(Cl)c(Cl)c2)n(-c2cccc(OC)c2)c1=O	ZINC000034694636	519156203	/nfs/dbraw/zinc/15/62/03/519156203.db2.gz	IYOPWFQNBBXNJT-UHFFFAOYSA-N	0	0	457.317	3.899	50	30		JHEARN
C=CCn1c(C)cc(C(=O)COC(=O)C(=Cc2ccco2)n2nnnc2-c2ccccc2)c1C	ZINC000009284336	519169131	/nfs/dbraw/zinc/16/91/31/519169131.db2.gz	JOYLSHOINIMAQW-JCMHNJIXSA-N	0	0	457.490	3.962	50	30		JHEARN
C=CCn1c(CC(=O)Nc2ccccc2C)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C	ZINC000009262251	519175790	/nfs/dbraw/zinc/17/57/90/519175790.db2.gz	SHHKXLWBODQGKD-UHFFFAOYSA-N	0	0	480.550	3.901	50	30		JHEARN
C=CCn1c(CCNC(=O)c2ccc(Cl)cc2)nnc1SCc1nc2ccccc2c(=O)[nH]1	ZINC000009302396	519177725	/nfs/dbraw/zinc/17/77/25/519177725.db2.gz	OWRZKXFCMOGSHA-UHFFFAOYSA-N	0	0	480.981	3.619	50	30		JHEARN
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(OCC)cc1	ZINC000016319538	519182348	/nfs/dbraw/zinc/18/23/48/519182348.db2.gz	UYVNPUYBMUUTEP-UHFFFAOYSA-N	0	0	469.542	3.663	50	30		JHEARN
C=CCn1c(COc2cccc(C)c2)nnc1SCc1nc2cc(C(=O)OC)ccc2c(=O)[nH]1	ZINC000009959140	519187554	/nfs/dbraw/zinc/18/75/54/519187554.db2.gz	DVPPSTDOQXXSNI-UHFFFAOYSA-N	0	0	477.546	3.667	50	30		JHEARN
C=CCn1c(COc2ccccc2F)nnc1S[C@H](C)C(=O)c1ccc2c(c1)NC(=O)CO2	ZINC000032986286	519191035	/nfs/dbraw/zinc/19/10/35/519191035.db2.gz	XQMJUSOZYRDKSD-CQSZACIVSA-N	0	0	468.510	3.877	50	30		JHEARN
C=CCn1c(Cc2ccc(OC)cc2)nnc1S[C@@H](C)C(=O)Nc1ccc2c(c1)OCO2	ZINC000009303635	519191514	/nfs/dbraw/zinc/19/15/14/519191514.db2.gz	YNCCKCVQVJAJIN-HNNXBMFYSA-N	0	0	452.536	3.912	50	30		JHEARN
C=CCn1c(SCC(=O)N2c3ccccc3NC(=O)C2(C)C)nnc1-c1ccccc1OC	ZINC000009386764	519203790	/nfs/dbraw/zinc/20/37/90/519203790.db2.gz	GIZAZOZLCSBNLB-UHFFFAOYSA-N	0	0	463.563	3.996	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)nnc1-c1ccoc1C	ZINC000009796045	519222878	/nfs/dbraw/zinc/22/28/78/519222878.db2.gz	AGSNFOGLHMLALE-UHFFFAOYSA-N	0	0	487.607	3.548	50	30		JHEARN
C=CCn1c(SCc2csc(-c3ccc(OC)c(OC)c3)n2)nnc1[C@H]1CCS(=O)(=O)C1	ZINC000036395548	519245789	/nfs/dbraw/zinc/24/57/89/519245789.db2.gz	RPNOTLDXKMJLDH-HNNXBMFYSA-N	0	0	492.648	3.799	50	30		JHEARN
C=CCn1cnnc1SCC(=O)c1cc(C)n(-c2c(C)n(C)n(-c3ccccc3)c2=O)c1C	ZINC000009244887	519284415	/nfs/dbraw/zinc/28/44/15/519284415.db2.gz	APMGFASYTXKYRG-UHFFFAOYSA-N	0	0	462.579	3.644	50	30		JHEARN
CC(=O)C1=C(C)N(c2ccc(C(C)C)cc2)C(=O)[C@@]1(NS(=O)(=O)c1ccc(N)cc1)C(F)(F)F	ZINC000012402726	519367015	/nfs/dbraw/zinc/36/70/15/519367015.db2.gz	XVZLISBYWMFSIR-JOCHJYFZSA-N	0	0	495.523	3.881	50	30		JHEARN
CC(C)NC(=O)c1ccc(NC(=O)C(F)(F)[C@@]2(F)OC(F)(F)C(F)(F)C2(F)F)cc1	ZINC000002191256	519717116	/nfs/dbraw/zinc/71/71/16/519717116.db2.gz	NHJVFTJDNKOQCK-OAHLLOKOSA-N	0	0	452.273	3.958	50	30		JHEARN
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(O)cc2)cc1	ZINC000009158124	519762137	/nfs/dbraw/zinc/76/21/37/519762137.db2.gz	QPAKVGZTXGTZTL-VWLOTQADSA-N	0	0	494.588	3.728	50	30		JHEARN
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C(F)(F)F)cc1	ZINC000019727420	519974021	/nfs/dbraw/zinc/97/40/21/519974021.db2.gz	YZILFXWJJAFNOW-VIZZQPHQSA-N	0	0	495.494	3.898	50	30		JHEARN
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000020561057	520210903	/nfs/dbraw/zinc/21/09/03/520210903.db2.gz	QELDAYDXUHGIPF-JVMOKEISSA-N	0	0	476.913	3.814	50	30		JHEARN
CC1(C)CC2=C(C(=O)C1)[C@](NC(=O)C1CCCCC1)(C(F)(F)F)C(=O)N2C[C@H]1CCCO1	ZINC000012384417	520289743	/nfs/dbraw/zinc/28/97/43/520289743.db2.gz	ZJKPUXAWBHIFRL-IVZQSRNASA-N	0	0	456.505	3.648	50	30		JHEARN
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2F)c(C)c1	ZINC000009994278	520327240	/nfs/dbraw/zinc/32/72/40/520327240.db2.gz	GLFFEYJQAIRBNJ-DEOSSOPVSA-N	0	0	482.552	3.833	50	30		JHEARN
CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC)cc2)c(C)c1	ZINC000021486960	520329463	/nfs/dbraw/zinc/32/94/63/520329463.db2.gz	OMBGYQAOYFCOTI-RUZDIDTESA-N	0	0	494.588	3.703	50	30		JHEARN
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	ZINC000008859356	520422280	/nfs/dbraw/zinc/42/22/80/520422280.db2.gz	XIJAWHHWGMOJAD-RUZDIDTESA-N	0	0	494.588	3.703	50	30		JHEARN
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@]12c1cc(OC)cc3c1N(C2=O)C(C)(C)C=C3C	ZINC000009846919	520530740	/nfs/dbraw/zinc/53/07/40/520530740.db2.gz	ZSCVMTHXPQXJLB-MUUNZHRXSA-N	0	0	492.572	3.882	50	30	biogenic	JHEARN
CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OC(=O)c1ccc(OC)cc1	ZINC000002543944	520640440	/nfs/dbraw/zinc/64/04/40/520640440.db2.gz	XAWMTZPWJQDRDT-PCLIKHOPSA-N	0	0	468.531	3.934	50	30		JHEARN
CCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)c(OC)c2)C1=O	ZINC000008722213	520772702	/nfs/dbraw/zinc/77/27/02/520772702.db2.gz	SUOWHQBHZQLTAY-RGVLZGJSSA-N	0	0	452.488	3.745	50	30		JHEARN
CCOc1ccc(/C=N/n2c(N)c(C(=O)NCCCOC(C)C)c3nc4ccccc4nc32)cc1	ZINC000011691972	520853841	/nfs/dbraw/zinc/85/38/41/520853841.db2.gz	YMHAYPPFGAQDBA-MUFRIFMGSA-N	0	0	474.565	3.993	50	30		JHEARN
CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C)cc2)cc1Cl	ZINC000016732471	520877648	/nfs/dbraw/zinc/87/76/48/520877648.db2.gz	MOJLGXBQENYIDN-QHCPKHFHSA-N	0	0	484.980	3.958	50	30		JHEARN
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)NC(=O)C[C@H]2c1cc(OC)ccc1OC	ZINC000012412957	521089125	/nfs/dbraw/zinc/08/91/25/521089125.db2.gz	AJYKHPDOGBUQEZ-DMPWYTOCSA-N	0	0	455.532	3.559	50	30		JHEARN
CCOc1cccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)c1	ZINC000006143606	521413577	/nfs/dbraw/zinc/41/35/77/521413577.db2.gz	HSXIFSXFMGTQAI-XMMPIXPASA-N	0	0	476.529	3.742	50	30		JHEARN
CCOC(=O)c1cc(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccccc2)cc([N+](=O)[O-])c1	ZINC000012521587	521429082	/nfs/dbraw/zinc/42/90/82/521429082.db2.gz	PKRMUROKTULWPO-UHFFFAOYSA-N	0	0	490.472	3.846	50	30		JHEARN
CCCc1[n-]n(-c2ccccc2)c(=O)c1C1=C([n+]2ccccc2)C(=O)N(c2ccc(F)cc2)C1=O	ZINC000016570884	521556606	/nfs/dbraw/zinc/55/66/06/521556606.db2.gz	INRHFMLROGLKOU-UHFFFAOYSA-O	0	0	469.496	3.899	50	30		JHEARN
CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OC)cc2C)=C(O)C(=O)N1CCCN1CCOCC1	ZINC000009370653	521590128	/nfs/dbraw/zinc/59/01/28/521590128.db2.gz	JUURLUNOTAEEBF-VWLOTQADSA-N	0	0	494.588	3.703	50	30		JHEARN
COc1cc(-c2nnc(SCC(=O)N(CCC#N)c3ccccc3)o2)cc(OC)c1OC	ZINC000003224083	521908243	/nfs/dbraw/zinc/90/82/43/521908243.db2.gz	XTAYOURGISXPKL-UHFFFAOYSA-N	0	0	454.508	3.801	50	30		JHEARN
COc1cc(/C=C/C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)ccc1OCC#N	ZINC000015387228	521931798	/nfs/dbraw/zinc/93/17/98/521931798.db2.gz	SCSBPILNEPCMRB-WEVVVXLNSA-N	0	0	475.954	3.687	50	30		JHEARN
COc1cc(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1OC(=O)c1cccs1	ZINC000009057240	521995454	/nfs/dbraw/zinc/99/54/54/521995454.db2.gz	FSKJENMXAHFAPU-PCLIKHOPSA-N	0	0	493.593	3.807	50	30		JHEARN
COCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@H]2c1cccc(Cl)c1Cl	ZINC000003646328	522054845	/nfs/dbraw/zinc/05/48/45/522054845.db2.gz	VTOLEYBIHRXAHI-OAHLLOKOSA-N	0	0	470.312	3.655	50	30		JHEARN
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)cc1	ZINC000015836971	522172260	/nfs/dbraw/zinc/17/22/60/522172260.db2.gz	QDSAUAYLEAXGNJ-FYSMJZIKSA-N	0	0	484.508	3.970	50	30		JHEARN
CN(C)c1nc(N=NCc2cc3c(cc2Br)OCO3)nc(Nc2ccc(F)cc2)n1	ZINC000032123424	522331158	/nfs/dbraw/zinc/33/11/58/522331158.db2.gz	SWHZLKUWYYMJQJ-AFPJDJCSSA-N	0	0	474.294	3.758	50	30		JHEARN
COC(=O)C(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1)=C1Nc2ccccc2N1	ZINC000013007531	522745350	/nfs/dbraw/zinc/74/53/50/522745350.db2.gz	RZXGJTQLIQKTHS-UHFFFAOYSA-N	0	0	484.537	3.969	50	30		JHEARN
COc1cc([C@H]2CC(=O)N(N(C)C)C3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(OC)c1OC	ZINC000012413959	522959577	/nfs/dbraw/zinc/95/95/77/522959577.db2.gz	YIRNZKZQBKRVBX-PKOBYXMFSA-N	0	0	450.535	3.906	50	30		JHEARN
COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(Cc5cccnc5)c4ncn3n2)cc1OC	ZINC000009344487	523452827	/nfs/dbraw/zinc/45/28/27/523452827.db2.gz	JKERCTVHGHPYTK-KVSWJAHQSA-N	0	0	471.521	3.707	50	30		JHEARN
COCCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@@H]2c1cccc2ccccc21	ZINC000003646410	523493931	/nfs/dbraw/zinc/49/39/31/523493931.db2.gz	GWXXTEFWRYKTNH-NRFANRHFSA-N	0	0	465.509	3.891	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(OC)c(O)c1	ZINC000020569579	523662538	/nfs/dbraw/zinc/66/25/38/523662538.db2.gz	INBQNYDSBYCKSP-BKAZIGDYSA-N	0	0	483.561	3.890	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(OC)cc1OC	ZINC000020387932	523662628	/nfs/dbraw/zinc/66/26/28/523662628.db2.gz	MMUKTECHWONOGB-BKAZIGDYSA-N	0	0	483.561	3.803	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1cccc(O)c1	ZINC000012319992	523663123	/nfs/dbraw/zinc/66/31/23/523663123.db2.gz	ILGMGWYBJLCLAI-FSJXIACGSA-N	0	0	453.535	3.881	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@@H]2c1cccs1	ZINC000020561190	523665014	/nfs/dbraw/zinc/66/50/14/523665014.db2.gz	UTJUYUKLDGXRQS-RSDPBLMXSA-N	0	0	481.570	3.983	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(Br)cc1	ZINC000009370490	523792269	/nfs/dbraw/zinc/79/22/69/523792269.db2.gz	DTIULCJSDZONQS-LJQANCHMSA-N	0	0	460.324	3.991	50	30		JHEARN
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(O)c(OC)c1	ZINC000002925137	523968311	/nfs/dbraw/zinc/96/83/11/523968311.db2.gz	AHOMDVUTXYWXEM-AFMDSPMNSA-N	0	0	493.556	3.961	50	30		JHEARN
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(O)c(OC)c1	ZINC000002925129	523969216	/nfs/dbraw/zinc/96/92/16/523969216.db2.gz	AHOMDVUTXYWXEM-NIYFSFCBSA-N	0	0	493.556	3.961	50	30		JHEARN
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(Cl)c(Cl)c1	ZINC000004787265	523970779	/nfs/dbraw/zinc/97/07/79/523970779.db2.gz	KPMXDTCQYACVMD-JPJOULJCSA-N	0	0	482.360	3.796	50	30		JHEARN
COc1ccc(CCn2cnc3c(c4nc5ccccc5nc4n3/N=C/c3ccccn3)c2=O)cc1	ZINC000002414305	523987509	/nfs/dbraw/zinc/98/75/09/523987509.db2.gz	FPJXCZJCAADQLW-OKCVXOCRSA-N	0	0	475.512	3.823	50	30		JHEARN
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3ccc(C)cc3)oc21	ZINC000009271489	524258080	/nfs/dbraw/zinc/25/80/80/524258080.db2.gz	KGWHNQWNXVDBKX-SBXHHDGASA-N	0	0	490.556	3.894	50	30		JHEARN
COc1ccccc1/C=c1/s/c(=C(\C#N)C(=O)Nc2ccccc2Cl)n(-c2ccccc2)c1=O	ZINC000013811487	524326645	/nfs/dbraw/zinc/32/66/45/524326645.db2.gz	MGQVNBRNXZCMCV-NNGJNQNGSA-N	0	0	487.968	3.703	50	30		JHEARN
C[C@H]1CCc2c(C#N)c(NC(=O)C3CCN(C4=NS(=O)(=O)c5ccccc54)CC3)sc2C1	ZINC000009254427	524432584	/nfs/dbraw/zinc/43/25/84/524432584.db2.gz	VJJVCXFJGPYKNG-AWEZNQCLSA-N	0	0	468.604	3.544	50	30		JHEARN
Cc1cccc(OCC(=O)N2CCN(CC(=O)Nc3nnc(-c4ccccc4)s3)CC2)c1C	ZINC000021704353	524715040	/nfs/dbraw/zinc/71/50/40/524715040.db2.gz	HRSYTBJVKTYHEY-UHFFFAOYSA-N	0	0	465.579	3.633	50	30		JHEARN
C[C@H]1C[C@]2(CC(C)(C)C1)NC(=O)N(CC(=O)OCC(=O)C=C1N(C)c3ccccc3C1(C)C)C2=O	ZINC000009985561	524975115	/nfs/dbraw/zinc/97/51/15/524975115.db2.gz	YCROLRZQWSWFBY-BGCDYQBHSA-N	0	0	481.593	3.547	50	30		JHEARN
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3cccc(O)c3)ccc2O1	ZINC000009291553	524976589	/nfs/dbraw/zinc/97/65/89/524976589.db2.gz	PCYMDNFXDMKXEF-QMHKHESXSA-N	0	0	459.502	3.581	50	30		JHEARN
Cc1ccc(NC(=O)CN2CCN(C(Nc3ccc(C(=O)[O-])cc3)=[NH+]Cc3ccccc3)CC2)cc1	ZINC000021047016	525053906	/nfs/dbraw/zinc/05/39/06/525053906.db2.gz	ZXEHFITWWHVFSC-UHFFFAOYSA-N	0	0	485.588	3.727	50	30		JHEARN
COc1ccc([C@@H]2[C@H](C(=O)c3cccc(OC)c3)N3c4ccccc4C=C[C@H]3[C@@]2(C#N)C(N)=O)cc1	ZINC000015023150	525275170	/nfs/dbraw/zinc/27/51/70/525275170.db2.gz	FSDQMRLYHLHGGW-YIPGRGJBSA-N	0	0	479.536	3.950	50	30		JHEARN
COc1ccc([C@@]2(C)NC(=O)N(NC(=O)c3ccccc3Sc3ccccc3C#N)C2=O)cc1	ZINC000014118785	525285158	/nfs/dbraw/zinc/28/51/58/525285158.db2.gz	LRDZWTMCQCGVPJ-RUZDIDTESA-N	0	0	472.526	3.830	50	30		JHEARN
Cc1cccn2c1nc1c(cc(C#N)c(=O)n1-c1nnc(SCc3ccccc3Cl)s1)c2=O	ZINC000016742331	525467699	/nfs/dbraw/zinc/46/76/99/525467699.db2.gz	MYSCMZGHXCXFNE-UHFFFAOYSA-N	0	0	492.973	3.976	50	30		JHEARN
COc1ccc2[nH]c(C)c(CCNC(c3ccc(Cl)cc3)=C3C(=O)N(C)C(=O)N(C)C3=O)c2c1	ZINC000016957046	525479683	/nfs/dbraw/zinc/47/96/83/525479683.db2.gz	BRWXQUYYKGIXSK-QYQHSDTDSA-N	0	0	480.952	3.837	50	30		JHEARN
Cc1c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccn2)cnn1-c1ccccc1	ZINC000015962095	525552777	/nfs/dbraw/zinc/55/27/77/525552777.db2.gz	CYHHWQFSDKJYGZ-QHCPKHFHSA-N	0	0	451.486	3.749	50	30		JHEARN
Cc1cc2c(cc1Br)NC(=O)/C2=N/N=C1/c2cc(C)c(Br)cc2NC1=O	ZINC000001232670	525592618	/nfs/dbraw/zinc/59/26/18/525592618.db2.gz	RRFXCTSFJGWVIA-UHFFFAOYSA-N	0	0	476.128	3.926	50	30		JHEARN
Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CSc2nnc(NCc3ccco3)s2)c1C#N	ZINC000025799547	525682688	/nfs/dbraw/zinc/68/26/88/525682688.db2.gz	MSHUSNOOHZWMBI-INIZCTEOSA-N	0	0	472.596	3.943	50	30		JHEARN
COc1cccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)N(CC(C)C)C3=C2C(=O)CC(C)(C)C3)c1	ZINC000004019208	525828379	/nfs/dbraw/zinc/82/83/79/525828379.db2.gz	SWIIFZHQFJLHNS-JOCHJYFZSA-N	0	0	452.473	3.868	50	30		JHEARN
COc1cccc(C(=O)[C@@H]2[C@H](c3ccncc3)[C@@](C#N)(C(N)=O)[C@@H]3C=Cc4cc(C)ccc4N32)c1	ZINC000012462582	525839906	/nfs/dbraw/zinc/83/99/06/525839906.db2.gz	LQQSASWYZCEUBT-MGDCHWCSSA-N	0	0	464.525	3.645	50	30		JHEARN
C[C@@H](OC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1)C(=O)N(CCC#N)c1ccccc1	ZINC000011284482	525885344	/nfs/dbraw/zinc/88/53/44/525885344.db2.gz	WHDNEQITMAHANA-GOSISDBHSA-N	0	0	451.498	3.556	50	30		JHEARN
Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000009339513	525981594	/nfs/dbraw/zinc/98/15/94/525981594.db2.gz	DXXZXWINFQMYBQ-MOBKVPTQSA-N	0	0	454.954	3.792	50	30		JHEARN
Cc1ccc2c(C)nc(N=C3NC(=O)C[C@@H](C(=O)Nc4ccc(Br)cc4)N3)nc2c1	ZINC000004181333	526121096	/nfs/dbraw/zinc/12/10/96/526121096.db2.gz	XFHKELQWMMKJEE-KRWDZBQOSA-N	0	0	467.327	3.954	50	30		JHEARN
Cc1ccc(C(=O)NCCC23CC4CC(CC(C4)C2)C3)cc1NC1=N[C@H]2CS(=O)(=O)C[C@H]2S1	ZINC000020618186	526160519	/nfs/dbraw/zinc/16/05/19/526160519.db2.gz	JSAPNYKZGSKELG-HKNBKANMSA-N	0	0	487.691	3.821	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1ccc(O)cc1)c1ccc2c(c1)OCCO2	ZINC000009424318	526268660	/nfs/dbraw/zinc/26/86/60/526268660.db2.gz	IXEWGHRCYDCHSW-DEOSSOPVSA-N	0	0	457.482	3.984	50	30		JHEARN
N#Cc1ccc(NC(=O)CN2CCN(Cc3ccc(Br)s3)CC2)cc1Cl	ZINC000022790370	526650030	/nfs/dbraw/zinc/65/00/30/526650030.db2.gz	KMSNVDRXPZVCNB-UHFFFAOYSA-N	0	0	453.793	3.792	50	30		JHEARN
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(Cl)c2)s1	ZINC000009067455	526688915	/nfs/dbraw/zinc/68/89/15/526688915.db2.gz	LAOMFBPXYXNGMW-IBGZPJMESA-N	0	0	475.998	3.714	50	30		JHEARN
Clc1cccc(-c2ccc(C=NN=c3cc(N4CCOCC4)[nH]c(N4CCOCC4)n3)o2)c1	ZINC000012350484	526970428	/nfs/dbraw/zinc/97/04/28/526970428.db2.gz	KGIRYEIQJBQVLB-PCLIKHOPSA-N	0	0	468.945	3.509	50	30		JHEARN
Cn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(OC(=O)CC2=CC=CCC2)cc1	ZINC000009849971	527020771	/nfs/dbraw/zinc/02/07/71/527020771.db2.gz	IKTARLRFPVMYFA-QFIPXVFZSA-N	0	0	493.519	3.811	50	30		JHEARN
Cn1c(N=NCc2ccc(OCc3ccccc3)cc2)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C	ZINC000009089328	527073408	/nfs/dbraw/zinc/07/34/08/527073408.db2.gz	GCSQQAIABVXTJK-STBIYBPSSA-N	0	0	494.555	3.507	50	30		JHEARN
O=C(Nc1nnc(S(=O)(=O)N2CCc3ccccc32)s1)c1ccccc1Br	ZINC000020486231	527296350	/nfs/dbraw/zinc/29/63/50/527296350.db2.gz	UKUVFLMJOZXBKX-UHFFFAOYSA-N	0	0	465.354	3.688	50	30		JHEARN
O=C(Cn1c2ccccc2nc1C(F)(F)F)Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1	ZINC000009468585	527361954	/nfs/dbraw/zinc/36/19/54/527361954.db2.gz	HACHUMROOPMJAK-UHFFFAOYSA-N	0	0	493.511	3.945	50	30		JHEARN
Nc1nc2c(c(=O)[nH]1)[C@@H](c1cccc(OC(=O)c3ccccc3)c1)C1=C(N2)c2ccccc2C1=O	ZINC000009934501	527541692	/nfs/dbraw/zinc/54/16/92/527541692.db2.gz	CFEOCXQAWMLBIV-IBGZPJMESA-N	0	0	462.465	3.736	50	30		JHEARN
O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1F	ZINC000009089202	527628925	/nfs/dbraw/zinc/62/89/25/527628925.db2.gz	JQSIIQSSUVBHGJ-UWHSVAFCSA-N	0	0	450.510	3.526	50	30		JHEARN
O=C(/C=C\c1cc2ccccc2nc1N1CCOCC1)c1ccc(S(=O)(=O)N2CCCC2)cc1	ZINC000033530392	527653723	/nfs/dbraw/zinc/65/37/23/527653723.db2.gz	IMUYIQYDWNBPOS-XFXZXTDPSA-N	0	0	477.586	3.752	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(F)c2)cc1Cl	ZINC000102860174	536564289	/nfs/dbraw/zinc/56/42/89/536564289.db2.gz	VFPZBCGGDPHGFF-HOGKFDNTSA-N	0	0	488.943	3.632	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(OC)c(OC)c1	ZINC000102547985	536854408	/nfs/dbraw/zinc/85/44/08/536854408.db2.gz	FJIQMQMAUDNLEM-HOGKFDNTSA-N	0	0	455.507	3.559	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	ZINC000102563618	536854564	/nfs/dbraw/zinc/85/45/64/536854564.db2.gz	GJKDYUINKGPCOB-MOBKVPTQSA-N	0	0	485.533	3.568	50	30		JHEARN
CCOc1cc(/C=N/NC(N)=S)ccc1OCC(=O)Nc1cc(C)c(C)cc1Br	ZINC000000694332	553759574	/nfs/dbraw/zinc/75/95/74/553759574.db2.gz	HEWSBPLYECAGIZ-AUEPDCJTSA-N	0	0	479.400	3.649	50	30		JHEARN
COc1ccc2ccccc2c1[C@H]1C(C(C)=O)=C(C)N=c2sc(=Cc3cccc(O)c3)c(=O)n21	ZINC000000708474	553765077	/nfs/dbraw/zinc/76/50/77/553765077.db2.gz	XCPRMXDOFKHCJC-WDONWYDGSA-N	0	0	470.550	3.692	50	30		JHEARN
N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCc1nc(N)nc(N2CCOCC2)n1	ZINC000000719843	553771477	/nfs/dbraw/zinc/77/14/77/553771477.db2.gz	VIHTXBKUDUEVTB-UHFFFAOYSA-N	0	0	473.484	3.535	50	30		JHEARN
Cc1ccc2c(c1Br)/C(=N/N=C1\C(=O)Nc3ccc(C)c(Br)c31)C(=O)N2	ZINC000000788149	553781576	/nfs/dbraw/zinc/78/15/76/553781576.db2.gz	GBBGWUZLBNSJPH-UHFFFAOYSA-N	0	0	476.128	3.926	50	30		JHEARN
COc1ccc(C(C)=O)cc1N1C(=O)[C@H]2[C@@H](C1=O)C1(C=O)c3ccccc3C2c2ccccc21	ZINC000001061767	553902999	/nfs/dbraw/zinc/90/29/99/553902999.db2.gz	OQXZAKZEYXMRIW-GMMLXXJASA-N	0	0	451.478	3.648	50	30		JHEARN
CC1=C(C(=O)N2CCOCC2)[C@@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N1	ZINC000001128831	553913727	/nfs/dbraw/zinc/91/37/27/553913727.db2.gz	USYLEDNHFAVQES-HXUWFJFHSA-N	0	0	459.384	3.912	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1F	ZINC000001129839	553913943	/nfs/dbraw/zinc/91/39/43/553913943.db2.gz	QQYLZTUVYPLOIY-NRFANRHFSA-N	0	0	463.421	3.916	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(F)cccc3Cl)c(=O)n2[C@H]1c1ccccc1	ZINC000001784113	553988658	/nfs/dbraw/zinc/98/86/58/553988658.db2.gz	DNCQKPPFFNOWNL-FNGUVFISSA-N	0	0	468.937	3.757	50	30		JHEARN
Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1/N=C/c1cccc([N+](=O)[O-])c1	ZINC000001875831	554000154	/nfs/dbraw/zinc/00/01/54/554000154.db2.gz	UJMVYBPMWKDEMP-FSJBWODESA-N	0	0	478.515	3.851	50	30		JHEARN
C#CCOc1cc(Br)c(/C=C2/SC(=O)N([C@H](C)C(=O)OCC)C2=O)cc1OCC	ZINC000002099114	554042047	/nfs/dbraw/zinc/04/20/47/554042047.db2.gz	LGQYWURRYMLYSU-YXHQGMJNSA-N	0	0	482.352	3.848	50	30		JHEARN
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)C=Cc2ccc(F)cc2)cc1	ZINC000002137113	554062407	/nfs/dbraw/zinc/06/24/07/554062407.db2.gz	YIMYWQSNXQUXJU-VGOFMYFVSA-N	0	0	459.568	3.715	50	30		JHEARN
Cc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1	ZINC000002140264	554063771	/nfs/dbraw/zinc/06/37/71/554063771.db2.gz	YSQMJJWUUPFBIW-WSDLNYQXSA-N	0	0	492.582	3.850	50	30		JHEARN
Cn1c(=O)cc(Sc2nc(Cl)ccc2/N=C/c2cc([N+](=O)[O-])ccc2Cl)n(C)c1=O	ZINC000002220159	554100339	/nfs/dbraw/zinc/10/03/39/554100339.db2.gz	QCGIUSPQYLBXQF-ZVBGSRNCSA-N	0	0	466.306	3.596	50	30		JHEARN
COc1ccc(CCNC(=O)c2c(N)n(/N=C/c3ccco3)c3nc4ccccc4nc32)cc1	ZINC000002250868	554114691	/nfs/dbraw/zinc/11/46/91/554114691.db2.gz	OFDGJHDETRPOAS-RWPZCVJISA-N	0	0	454.490	3.623	50	30		JHEARN
C=CCn1c(=O)c2c(nc1SCc1ccc(C(=O)NCCCO)cc1)sc1c2CCCC1	ZINC000002282172	554131452	/nfs/dbraw/zinc/13/14/52/554131452.db2.gz	GEDVJJVORLIEND-UHFFFAOYSA-N	0	0	469.632	3.927	50	30		JHEARN
N#C[C@H](C(=O)NCCc1ccccc1)c1nc2ccccc2nc1N1CCN(c2ccccc2)CC1	ZINC000002301757	554139634	/nfs/dbraw/zinc/13/96/34/554139634.db2.gz	LZNMHRJGVGRROF-DEOSSOPVSA-N	0	0	476.584	3.922	50	30		JHEARN
COc1ccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3ccccc3Cl)n(-c3ccccc3)c2=O)cc1	ZINC000002380892	554175320	/nfs/dbraw/zinc/17/53/20/554175320.db2.gz	RELRVAZFWOGNNX-UTTVZAIASA-N	0	0	487.968	3.703	50	30		JHEARN
N#Cc1ccccc1NC(=O)CSc1nsc(SCC(=O)Nc2ccccc2C#N)n1	ZINC000002383741	554176782	/nfs/dbraw/zinc/17/67/82/554176782.db2.gz	FTXIQRNVKPNAIO-UHFFFAOYSA-N	0	0	466.573	3.743	50	30		JHEARN
COc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccccc3OC)c3nc4ccccc4nc32)cc1	ZINC000002408192	554189977	/nfs/dbraw/zinc/18/99/77/554189977.db2.gz	ZOHBYFIZRBSBOX-JFLMPSFJSA-N	0	0	487.541	3.899	50	30		JHEARN
COc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccccc3)c3nc4ccccc4nc32)cc1	ZINC000002430298	554204651	/nfs/dbraw/zinc/20/46/51/554204651.db2.gz	UMWWCYILQGDGTF-CVKSISIWSA-N	0	0	457.515	3.890	50	30		JHEARN
CC1(C)CC2=C(C(=O)C1)[C@](NC(=O)c1cccnc1)(C(F)(F)F)C(=O)N2CCc1ccccc1	ZINC000002431326	554205242	/nfs/dbraw/zinc/20/52/42/554205242.db2.gz	DOPIEVQHFGKKEK-XMMPIXPASA-N	0	0	471.479	3.841	50	30		JHEARN
CCOc1ccc(C(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccccc3)cc2OC)cc1	ZINC000002531906	554232893	/nfs/dbraw/zinc/23/28/93/554232893.db2.gz	SFYRPCIMYCKUHY-LFVJCYFKSA-N	0	0	454.504	3.626	50	30		JHEARN
COc1ccc(C(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1OC	ZINC000002585029	554237865	/nfs/dbraw/zinc/23/78/65/554237865.db2.gz	ZAEFSEACRRWCMY-ZVHZXABRSA-N	0	0	474.922	3.889	50	30		JHEARN
COc1ccc(C)c2sc(NC(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)nc21	ZINC000002723913	554309868	/nfs/dbraw/zinc/30/98/68/554309868.db2.gz	HUCSMBXMEJXTMJ-UHFFFAOYSA-N	0	0	483.575	3.684	50	30		JHEARN
CCOC(=O)c1ccc(/N=C2\S[C@@H](C(N)=O)CC(=O)N2CCc2ccc(Cl)cc2)cc1	ZINC000002729808	554314046	/nfs/dbraw/zinc/31/40/46/554314046.db2.gz	OSBWPVBZRJQWMW-UEAMBXKFSA-N	0	0	459.955	3.566	50	30		JHEARN
Cc1ccc(S(=O)(=O)N/N=C/c2cccc(OS(=O)(=O)c3ccc(Cl)cc3)c2)cc1	ZINC000002784826	554343756	/nfs/dbraw/zinc/34/37/56/554343756.db2.gz	AYPQFUSUZZAEOV-HYARGMPZSA-N	0	0	464.952	3.729	50	30		JHEARN
CCSc1nnc(C(F)(F)F)n1NC(=O)c1cc2nc(C(F)F)cc(C(F)F)n2n1	ZINC000002791274	554346713	/nfs/dbraw/zinc/34/67/13/554346713.db2.gz	RFYHIBWTWKZLHW-UHFFFAOYSA-N	0	0	457.335	3.711	50	30		JHEARN
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1cccc(O)c1	ZINC000002812134	554360858	/nfs/dbraw/zinc/36/08/58/554360858.db2.gz	ZXSWZQSYZYMZKS-AVRWGWEMSA-N	0	0	463.530	3.952	50	30	in-vitro	JHEARN
COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCCc4c[nH]c5ccccc45)ccc3c2=O)cc1	ZINC000004791504	554479833	/nfs/dbraw/zinc/47/98/33/554479833.db2.gz	OLQNPOVHGOFLSM-UHFFFAOYSA-N	0	0	468.513	3.775	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)cc1)c1ccc(F)cc1	ZINC000006445671	554539865	/nfs/dbraw/zinc/53/98/65/554539865.db2.gz	WOPJQDIOYHFBCY-MRJHHRETSA-N	0	0	458.917	3.623	50	30		JHEARN
CCOC(=O)c1ccc(/N=C2/S[C@H](C(=O)Nc3cccc(OCC)c3)CC(=O)N2C)cc1	ZINC000006631320	554556644	/nfs/dbraw/zinc/55/66/44/554556644.db2.gz	WHVCYXHDPCWWHV-UOVSXWEZSA-N	0	0	455.536	3.852	50	30		JHEARN
C=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@@H](OC(C)=O)CC[C@@]2(C)[C@H]1C[C@H](OC(C)=O)C1=CCOC1=O	ZINC000008385182	554568435	/nfs/dbraw/zinc/56/84/35/554568435.db2.gz	PUIQSQQJZQROJF-IXKNJLPQSA-N	0	0	476.566	3.675	50	30		JHEARN
COc1ccc(CN=Nc2nc(Nc3ccc(C)c(Cl)c3)nc(N3CCOCC3)n2)cc1	ZINC000008386695	554569687	/nfs/dbraw/zinc/56/96/87/554569687.db2.gz	UBYFHHWBLUPJHK-ZVHZXABRSA-N	0	0	453.934	3.868	50	30		JHEARN
CCCCCCCCN1C(=O)C(=CNc2ccc(S(N)(=O)=O)cc2)C(=O)N(CCCC)C1=O	ZINC000008431322	554584377	/nfs/dbraw/zinc/58/43/77/554584377.db2.gz	ACYWXFJOBQLYOO-LVZFUZTISA-N	0	0	478.615	3.581	50	30		JHEARN
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)cc1	ZINC000008740954	554643244	/nfs/dbraw/zinc/64/32/44/554643244.db2.gz	CAHPKUKEWBCLRQ-DEOSSOPVSA-N	0	0	464.562	3.774	50	30		JHEARN
COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)cc(OC)c1OC	ZINC000008742672	554645299	/nfs/dbraw/zinc/64/52/99/554645299.db2.gz	AWYBTEGTAHWYAK-HXUWFJFHSA-N	0	0	450.447	3.792	50	30		JHEARN
O=C(c1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)c(Cl)c1	ZINC000008742852	554645344	/nfs/dbraw/zinc/64/53/44/554645344.db2.gz	LINVAKODGXNRBJ-LJQANCHMSA-N	0	0	465.333	3.887	50	30		JHEARN
Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(Cl)c1	ZINC000008767897	554668500	/nfs/dbraw/zinc/66/85/00/554668500.db2.gz	DDJOBWYESNYZTR-QHCPKHFHSA-N	0	0	494.979	3.597	50	30		JHEARN
N#Cc1c(NC(=O)COC(=O)c2ccc3c(c2)NC(=O)[C@@H]2CCCN32)sc2c1CCCCC2	ZINC000008826459	554716322	/nfs/dbraw/zinc/71/63/22/554716322.db2.gz	ZEWCETYCLYZUBZ-IBGZPJMESA-N	0	0	464.547	3.605	50	30		JHEARN
Oc1ccc(Br)cc1CN=Nc1nc(Nc2ccc(F)cc2)nc(N2CCOCC2)n1	ZINC000008826670	554716496	/nfs/dbraw/zinc/71/64/96/554716496.db2.gz	NLQUWYQAGSXOSQ-FSJBWODESA-N	0	0	488.321	3.505	50	30		JHEARN
Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)cc1	ZINC000008835885	554735461	/nfs/dbraw/zinc/73/54/61/554735461.db2.gz	GGFPSWPBMNGWFX-QHCPKHFHSA-N	0	0	494.979	3.597	50	30		JHEARN
Cc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000008836221	554736242	/nfs/dbraw/zinc/73/62/42/554736242.db2.gz	FSKQTIFUENOKDC-MOBKVPTQSA-N	0	0	499.405	3.902	50	30		JHEARN
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1	ZINC000008837851	554739096	/nfs/dbraw/zinc/73/90/96/554739096.db2.gz	STFJOCHVRAZQHZ-JOCHJYFZSA-N	0	0	465.481	3.708	50	30		JHEARN
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)cc1	ZINC000008838147	554739519	/nfs/dbraw/zinc/73/95/19/554739519.db2.gz	ZGRNGYXOGJNVNU-DEOSSOPVSA-N	0	0	464.562	3.776	50	30		JHEARN
CC1(C)CC(=O)C2=C(C1)Nc1c(c(=O)[nH]c(=O)n1Cc1ccccc1)[C@@H]2c1ccc([N+](=O)[O-])cc1	ZINC000008857612	554754405	/nfs/dbraw/zinc/75/44/05/554754405.db2.gz	OZDPKJILYHGAKK-HXUWFJFHSA-N	0	0	472.501	3.694	50	30		JHEARN
CC(C)Oc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000008857805	554754529	/nfs/dbraw/zinc/75/45/29/554754529.db2.gz	NAPSKZVCSDPLAE-DEOSSOPVSA-N	0	0	464.562	3.774	50	30		JHEARN
N#Cc1ccccc1S(=O)(=O)N1CCN(c2ncnc3sc(-c4ccccc4)cc32)CC1	ZINC000008878959	554774466	/nfs/dbraw/zinc/77/44/66/554774466.db2.gz	XAAWKGJCXCYDEQ-UHFFFAOYSA-N	0	0	461.572	3.741	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)cc2)c(C)c1	ZINC000008926704	554824080	/nfs/dbraw/zinc/82/40/80/554824080.db2.gz	WTWURCOWZIFSLR-DEOSSOPVSA-N	0	0	464.562	3.613	50	30		JHEARN
CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	ZINC000008980397	554846716	/nfs/dbraw/zinc/84/67/16/554846716.db2.gz	FFSSDNJJEMYJGL-IUKMQXEJSA-N	0	0	494.588	3.546	50	30		JHEARN
CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@H](c2ccc(C#N)cc2)NC(=S)N1C[C@@H]1CCCO1	ZINC000009124909	554916607	/nfs/dbraw/zinc/91/66/07/554916607.db2.gz	HBLHJPAPDPAIJA-UNMCSNQZSA-N	0	0	477.546	3.789	50	30		JHEARN
N#Cc1cccc(C(=O)N2CCC(c3nc4c(nnn4Cc4cccc(Cl)c4)c(=O)[nH]3)CC2)c1	ZINC000009202293	554972999	/nfs/dbraw/zinc/97/29/99/554972999.db2.gz	FOPBOLNZLLGOSM-UHFFFAOYSA-N	0	0	473.924	3.520	50	30		JHEARN
COc1ccc(CCN2C(=O)/C(=C\c3nc(C#N)c(N4C[C@@H](C)O[C@H](C)C4)o3)SC2=S)cc1	ZINC000009210537	554980260	/nfs/dbraw/zinc/98/02/60/554980260.db2.gz	BZCRIQGIHFITBK-LBDLAYEZSA-N	0	0	484.603	3.612	50	30		JHEARN
CCN1C(=O)C(=Cc2cc(OC)c(OCc3ccccc3C#N)cc2Br)NC1=S	ZINC000009296206	555072635	/nfs/dbraw/zinc/07/26/35/555072635.db2.gz	VIFVKOKSBVGOES-IUXPMGMMSA-N	0	0	472.364	3.986	50	30		JHEARN
CCCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1cccc([N+](=O)[O-])c1C	ZINC000009411363	555178505	/nfs/dbraw/zinc/17/85/05/555178505.db2.gz	ZSSLXMBULAUJCM-BYNJWEBRSA-N	0	0	484.516	3.977	50	30		JHEARN
CC(C)n1nc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)c2ccccc2c1=O	ZINC000009442423	555214277	/nfs/dbraw/zinc/21/42/77/555214277.db2.gz	KSBSXVKTMVRJPD-UHFFFAOYSA-N	0	0	464.547	3.975	50	30		JHEARN
N#Cc1ccc(OCC(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)cc1	ZINC000009549082	555346667	/nfs/dbraw/zinc/34/66/67/555346667.db2.gz	QNEVSRDDDIFZPK-UHFFFAOYSA-N	0	0	479.514	3.538	50	30		JHEARN
C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OCC)c1OCc1ccc(Cl)cc1	ZINC000009659817	555363690	/nfs/dbraw/zinc/36/36/90/555363690.db2.gz	DAVUVYBSOOTFQL-UHFFFAOYSA-N	0	0	456.951	3.961	50	30		JHEARN
COc1ccc(-n2nnnc2S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1	ZINC000009724691	555457298	/nfs/dbraw/zinc/45/72/98/555457298.db2.gz	YLJVQPVEEYZSIV-ZDUSSCGKSA-N	0	0	454.581	3.992	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3cccs3)C2)[C@H]1c1cc(OC)ccc1OC	ZINC000019857966	555518942	/nfs/dbraw/zinc/51/89/42/555518942.db2.gz	AYEJPDFKNCGRBC-WQTXXOFMSA-N	0	0	497.569	3.699	50	30		JHEARN
CC(C)C[C@H](C(=O)/C=C1\NCCc2cc3c(cc21)OCCCO3)N1C(=O)c2ccccc2C1=O	ZINC000013592768	555527928	/nfs/dbraw/zinc/52/79/28/555527928.db2.gz	VTHGZUGHFTYBHI-PHCAOYFPSA-N	0	0	460.530	3.615	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)o2)cc1Cl	ZINC000013713917	555591512	/nfs/dbraw/zinc/59/15/12/555591512.db2.gz	WFXLRNMNVHWAGT-OAQYLSRUSA-N	0	0	474.941	3.551	50	30		JHEARN
O=C(c1cccs1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(Br)c1	ZINC000020023740	555601787	/nfs/dbraw/zinc/60/17/87/555601787.db2.gz	WAUHLZJQSZWZGM-IBGZPJMESA-N	0	0	491.407	3.811	50	30		JHEARN
COc1ccc(CCN2C(=O)/C(=C\c3nc(C#N)c(N4CCCCC4)o3)SC2=S)cc1	ZINC000013776811	555616708	/nfs/dbraw/zinc/61/67/08/555616708.db2.gz	BEPUZUWNOAMOIH-QGOAFFKASA-N	0	0	454.577	3.989	50	30		JHEARN
Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1	ZINC000020167605	555678103	/nfs/dbraw/zinc/67/81/03/555678103.db2.gz	FNBMZRBVTKNOGE-HSZRJFAPSA-N	0	0	479.533	3.512	50	30		JHEARN
N#Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4cccs4)nc4ccccc43)CC2)cc1	ZINC000014139454	555705653	/nfs/dbraw/zinc/70/56/53/555705653.db2.gz	WQQOKZIMCGLPNV-UHFFFAOYSA-N	0	0	461.572	3.741	50	30		JHEARN
Cc1c(C)n(Cc2ccco2)c(NC(=O)COC(=O)CCc2nc(-c3ccc(F)cc3)no2)c1C#N	ZINC000010615742	555729254	/nfs/dbraw/zinc/72/92/54/555729254.db2.gz	NWGAMULXAZVCGW-UHFFFAOYSA-N	0	0	491.479	3.922	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OCC)cc2)cc1	ZINC000020264966	555747258	/nfs/dbraw/zinc/74/72/58/555747258.db2.gz	SRFVCPLCWNSOBK-RUZDIDTESA-N	0	0	492.572	3.561	50	30		JHEARN
CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC	ZINC000020265471	555747633	/nfs/dbraw/zinc/74/76/33/555747633.db2.gz	WQWAKPKRFRKVAJ-DEOSSOPVSA-N	0	0	498.551	3.534	50	30		JHEARN
C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2[O-])[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000020309353	555766116	/nfs/dbraw/zinc/76/61/16/555766116.db2.gz	ZQJOMQKZYGTBRU-OAQYLSRUSA-N	0	0	461.474	3.594	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(OC(C)C)cc2)c([O-])c1	ZINC000020309783	555767349	/nfs/dbraw/zinc/76/73/49/555767349.db2.gz	GEEGRXYBVRTEGJ-HSZRJFAPSA-N	0	0	468.550	3.718	50	30		JHEARN
N#Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccsc4)nc4ccccc43)CC2)cc1	ZINC000015118446	555878910	/nfs/dbraw/zinc/87/89/10/555878910.db2.gz	CSDYIAZVMKAPQF-UHFFFAOYSA-N	0	0	461.572	3.741	50	30		JHEARN
COc1ccc(OC)c(CN2CCN(CCC(=O)Nc3sc4c(c3C#N)CCCC4)CC2)c1	ZINC000022846084	555956476	/nfs/dbraw/zinc/95/64/76/555956476.db2.gz	PBIQZLRVQYVFEM-UHFFFAOYSA-N	0	0	468.623	3.662	50	30		JHEARN
COc1cc(/C=C2\COC/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC	ZINC000012369127	555961030	/nfs/dbraw/zinc/96/10/30/555961030.db2.gz	WDUOPQZLRWPGTF-ZEELXFFVSA-N	0	0	456.491	3.805	50	30		JHEARN
CCOc1cc(C(=O)Nc2sc3c(c2C#N)CCN(C(C)=O)C3)cc(OCC)c1OCC	ZINC000012378164	555967087	/nfs/dbraw/zinc/96/70/87/555967087.db2.gz	VSPSAKFUKBEPIT-UHFFFAOYSA-N	0	0	457.552	3.973	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)nnc1C1CC1	ZINC000023080119	556006713	/nfs/dbraw/zinc/00/67/13/556006713.db2.gz	JKYHGQPAAFUCPS-UHFFFAOYSA-N	0	0	483.619	3.897	50	30		JHEARN
N#Cc1ccc(CSc2nnc(NC(=O)[C@@H]3CC(=O)N(c4ccccc4F)C3)s2)cc1	ZINC000023227526	556032508	/nfs/dbraw/zinc/03/25/08/556032508.db2.gz	ISLAIGSGFCUIMO-OAHLLOKOSA-N	0	0	453.524	3.833	50	30		JHEARN
O=C(CN1CCN(CC(=O)Nc2ccccc2C(=O)c2ccccc2)CC1)Nc1ccc(F)cc1	ZINC000023248918	556034693	/nfs/dbraw/zinc/03/46/93/556034693.db2.gz	SZSZRWLUXBAAEN-UHFFFAOYSA-N	0	0	474.536	3.901	50	30		JHEARN
N#CCCCN1CCN(C(=O)c2ccc(-c3cc(-c4ccc5c(c4)OCCO5)n[nH]3)cc2)CC1	ZINC000023336670	556046878	/nfs/dbraw/zinc/04/68/78/556046878.db2.gz	ILBQCDZUGWAMJU-UHFFFAOYSA-N	0	0	457.534	3.576	50	30		JHEARN
COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)c1	ZINC000015934780	556072121	/nfs/dbraw/zinc/07/21/21/556072121.db2.gz	LQLVDWVSBHPAJZ-FKIZINRSSA-N	0	0	463.515	3.961	50	30		JHEARN
CN(Cc1nc2scc(-c3ccccc3)c2c(=O)n1CC#N)C[C@@H]1COc2ccccc2O1	ZINC000023957189	556106613	/nfs/dbraw/zinc/10/66/13/556106613.db2.gz	RRNNTCNBAHRTIC-GOSISDBHSA-N	0	0	458.543	3.920	50	30		JHEARN
N#CCn1c(CN2CCN(C(=O)c3ccccc3)CC2)nc2scc(-c3ccccc3)c2c1=O	ZINC000023967795	556107606	/nfs/dbraw/zinc/10/76/06/556107606.db2.gz	VZDYTFFKMYPEHT-UHFFFAOYSA-N	0	0	469.570	3.607	50	30		JHEARN
Cc1cc(N2CCN(CC(=O)N(CCC#N)c3ccc(Cl)c(C)c3)CC2)nc(C(C)C)n1	ZINC000012792327	556113250	/nfs/dbraw/zinc/11/32/50/556113250.db2.gz	OAJJSODAYNZTNF-UHFFFAOYSA-N	0	0	455.006	3.939	50	30		JHEARN
Cc1cccc(NC(=O)c2ccccc2NC(=O)COC(=O)C2CCN(c3ccc(C#N)cn3)CC2)c1	ZINC000024602121	556138298	/nfs/dbraw/zinc/13/82/98/556138298.db2.gz	CUBZUURLGJOYHK-UHFFFAOYSA-N	0	0	497.555	3.912	50	30		JHEARN
C=CCN1C(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2C1=O	ZINC000012978602	556171190	/nfs/dbraw/zinc/17/11/90/556171190.db2.gz	CONPFZFFFNDLPK-UHFFFAOYSA-N	0	0	479.842	3.852	50	30		JHEARN
Cc1[nH]c2ccccc2c1CCNC(c1ccc(Cl)cc1)=C1C(=O)N(C)C(=O)N(C)C1=O	ZINC000016957096	556187921	/nfs/dbraw/zinc/18/79/21/556187921.db2.gz	FQCRSUWNAZTMOJ-QLYXXIJNSA-N	0	0	450.926	3.828	50	30		JHEARN
O=C(Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1)c1cccc(NC(=O)C2CC2)c1	ZINC000025172059	556202341	/nfs/dbraw/zinc/20/23/41/556202341.db2.gz	OPKLNQFSDXYTNO-UHFFFAOYSA-N	0	0	454.552	3.538	50	30		JHEARN
Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(O)cc2)ccc1OC(C)C	ZINC000017194804	556238109	/nfs/dbraw/zinc/23/81/09/556238109.db2.gz	YOJXTWBPHOWDRZ-RUZDIDTESA-N	0	0	494.588	3.788	50	30		JHEARN
COc1ccc(/C=C2\CN(C)C/C(=C/c3ccc(OC)c(OC)c3OC)C2=O)c(OC)c1OC	ZINC000017253968	556248286	/nfs/dbraw/zinc/24/82/86/556248286.db2.gz	QIJNPXNDNGLJPA-MGYAYREDSA-N	0	0	469.534	3.720	50	30		JHEARN
CCN(Cc1ccccc1)c1ccc([C@@H]2c3c(=O)n(C)c(=O)n(C)c3NC3=C2C(=O)CCC3)cc1	ZINC000017288188	556251281	/nfs/dbraw/zinc/25/12/81/556251281.db2.gz	HSNHINDYBWJNGY-QHCPKHFHSA-N	0	0	470.573	3.675	50	30		JHEARN
C=CCN1C(=O)/C(=C/c2c(NCc3ccc(OC)cc3)nc3ccccn3c2=O)SC1=S	ZINC000027020852	556270744	/nfs/dbraw/zinc/27/07/44/556270744.db2.gz	AYEDDLFAYPAKCG-AQTBWJFISA-N	0	0	464.572	3.702	50	30		JHEARN
CCOc1cc(C=CC(=O)Nc2cccc(S(=O)(=O)N=C3CCCCCN3)c2)ccc1OC	ZINC000013073207	556272513	/nfs/dbraw/zinc/27/25/13/556272513.db2.gz	OFAHDOAZINPAED-WYMLVPIESA-N	0	0	471.579	3.997	50	30		JHEARN
CCOc1ccc(C=CC(=O)Nc2cccc(S(=O)(=O)N=C3CCCCCN3)c2)cc1OC	ZINC000013095405	556287335	/nfs/dbraw/zinc/28/73/35/556287335.db2.gz	JLYJYECXXBFBEC-WYMLVPIESA-N	0	0	471.579	3.997	50	30		JHEARN
COc1cc(NC(=Nc2nc(C)cc(C)n2)NS(=O)(=O)Cc2ccccc2)cc(OC)c1	ZINC000018180016	556299001	/nfs/dbraw/zinc/29/90/01/556299001.db2.gz	BDKRFNXGJSZFDG-UHFFFAOYSA-N	0	0	455.540	3.521	50	30		JHEARN
COc1ccc([C@@H]2C3C(=O)C[C@H](c4ccc(OC)c(OC)c4)CC3=Nc3ncnn32)c(OC)c1	ZINC000018198051	556304693	/nfs/dbraw/zinc/30/46/93/556304693.db2.gz	UGDQBCJGELIVBX-OYLFLEFRSA-N	0	0	462.506	3.728	50	30		JHEARN
CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@]23c2ccccc2N(CCC)C3=O)cc1	ZINC000027987994	556311387	/nfs/dbraw/zinc/31/13/87/556311387.db2.gz	MATQUGSBZCLTCH-HHHXNRCGSA-N	0	0	478.545	3.611	50	30		JHEARN
CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@@]23c2ccccc2N(CCC)C3=O)cc1	ZINC000027987997	556311459	/nfs/dbraw/zinc/31/14/59/556311459.db2.gz	MATQUGSBZCLTCH-MHZLTWQESA-N	0	0	478.545	3.611	50	30		JHEARN
C[C@H]1CCc2c(C#N)c(NC(=O)CN3C(=O)N[C@@]4(CCCc5sccc54)C3=O)sc2C1	ZINC000013113485	556318192	/nfs/dbraw/zinc/31/81/92/556318192.db2.gz	JNBAKLRKMHXKFP-AMXDTQDGSA-N	0	0	454.577	3.528	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2ccccc2C(=O)NC2CC2)nnc1-c1ccccc1OC	ZINC000013121389	556337275	/nfs/dbraw/zinc/33/72/75/556337275.db2.gz	ZUUQEICJXFPUCD-UHFFFAOYSA-N	0	0	463.563	3.763	50	30		JHEARN
C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	ZINC000028962887	556344829	/nfs/dbraw/zinc/34/48/29/556344829.db2.gz	YWAHWXBQLHDIDS-OAHLLOKOSA-N	0	0	491.495	3.695	50	30		JHEARN
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cc3c(cc2Br)OCO3)C2=C(CCCC2=O)N1	ZINC000019761932	556367041	/nfs/dbraw/zinc/36/70/41/556367041.db2.gz	XVJNJAFDOPPSKS-YEJXKQKISA-N	0	0	490.350	3.868	50	30		JHEARN
CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)C2=C(CC(C)(C)CC2=O)N1	ZINC000019830742	556397650	/nfs/dbraw/zinc/39/76/50/556397650.db2.gz	GKJAAXSCIOUHHG-PEBXRYMYSA-N	0	0	484.505	3.650	50	30	biogenic	JHEARN
Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)N2CCC(C(=O)Nc3ccccc3O)CC2)n1	ZINC000032327793	556434291	/nfs/dbraw/zinc/43/42/91/556434291.db2.gz	LSOXXCYLIDDEIL-UHFFFAOYSA-N	0	0	478.496	3.956	50	30		JHEARN
N#Cc1c2[nH]c3ccccc3n2c(=O)cc1CSc1nnc(-c2ccc(OC(F)F)cc2)n1N	ZINC000032818844	556503439	/nfs/dbraw/zinc/50/34/39/556503439.db2.gz	PXTWYKQLVAIVHM-HNNXBMFYSA-N	0	0	479.472	3.590	50	30		JHEARN
C[C@H](OC(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1)C(=O)N(CCC#N)c1ccccc1	ZINC000032947295	556562737	/nfs/dbraw/zinc/56/27/37/556562737.db2.gz	HZAYGPPNEJUQSY-UXHICEINSA-N	0	0	483.590	3.742	50	30		JHEARN
N#Cc1ccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCCC2)cc1	ZINC000008688000	562953676	/nfs/dbraw/zinc/95/36/76/562953676.db2.gz	QAGFPWWGEWKONJ-UHFFFAOYSA-N	0	0	482.606	3.741	50	30	aggregator	JHEARN
Cc1ccc2[nH]c(SCC(=O)Nc3cccc(S(=O)(=O)N=C4CCCCCN4)c3)nc2c1	ZINC000018208374	563014590	/nfs/dbraw/zinc/01/45/90/563014590.db2.gz	QNOSSNASSAHMEG-UHFFFAOYSA-N	0	0	471.608	3.853	50	30		JHEARN
C[C@]12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)Nc1cccc(C#Cc2ccccn2)c1	ZINC000032963737	569603053	/nfs/dbraw/zinc/60/30/53/569603053.db2.gz	XRKARJACKJHUKR-MUUNZHRXSA-N	0	0	464.525	3.809	50	30		JHEARN
CCn1nc(C)c(CNC(=NC(=O)c2ccc(OC)c(OC)c2)Nc2ccc3c(c2)OCCO3)c1C	ZINC000032971744	569603889	/nfs/dbraw/zinc/60/38/89/569603889.db2.gz	ASECHCCZOPWRHM-UHFFFAOYSA-N	0	0	493.564	3.706	50	30		JHEARN
CCn1nc(C)c(CNC(=NC(=O)c2ccc(OC)cc2)Nc2ccc(OC)c(OC)c2)c1C	ZINC000032972261	569604136	/nfs/dbraw/zinc/60/41/36/569604136.db2.gz	CVRVQJOVMTXVKI-UHFFFAOYSA-N	0	0	465.554	3.944	50	30		JHEARN
CCn1nc(C)c(CNC(=NC(=O)c2cc(OC)c(OC)c(OC)c2)Nc2ccc(OC)cc2)c1C	ZINC000032972236	569604158	/nfs/dbraw/zinc/60/41/58/569604158.db2.gz	OCTMXSBNESGYFA-UHFFFAOYSA-N	0	0	495.580	3.952	50	30		JHEARN
Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccc2c(c1)OCO2)Nc1ccc(F)c(Cl)c1	ZINC000032972451	569604261	/nfs/dbraw/zinc/60/42/61/569604261.db2.gz	MTNVASZYTNZTAK-UHFFFAOYSA-N	0	0	457.893	3.956	50	30		JHEARN
C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1	ZINC000033788152	569635162	/nfs/dbraw/zinc/63/51/62/569635162.db2.gz	NZTUMOGAXIXJLS-XLNRJJMWSA-N	0	0	463.559	3.637	50	30		JHEARN
CCOC(=O)[C@@H]1C(N=Nc2ccc([N+](=O)[O-])cc2)C[C@](C)(O)[C@@H](C(=O)OCC)[C@H]1c1ccccc1	ZINC000033850600	569636298	/nfs/dbraw/zinc/63/62/98/569636298.db2.gz	APCTVGNZYXWDIB-PPIRINHISA-N	0	0	483.521	3.660	50	30		JHEARN
N#Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cc(-c4noc(C5CC5)n4)cs3)CC2)c1	ZINC000065035096	569652751	/nfs/dbraw/zinc/65/27/51/569652751.db2.gz	PLLQMTAFCZJYSY-UHFFFAOYSA-N	0	0	483.575	3.587	50	30		JHEARN
C=CCNC(=O)c1ccc(Oc2ccc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)cc2)nc1	ZINC000065063388	569656518	/nfs/dbraw/zinc/65/65/18/569656518.db2.gz	FSHUQXVGLMDSAU-UHFFFAOYSA-N	0	0	466.519	3.549	50	30		JHEARN
N#Cc1ccccc1S(=O)(=O)N1CCN([C@@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)CC1	ZINC000034889494	569669164	/nfs/dbraw/zinc/66/91/64/569669164.db2.gz	ATEILKUAGIBGBG-AREMUKBSSA-N	0	0	484.581	3.970	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2nc(C)c(C)s2)nnc1[C@@H](C)NC(=O)c1ccccc1F	ZINC000072191816	569699988	/nfs/dbraw/zinc/69/99/88/569699988.db2.gz	FISYVSCAIXGNMG-CYBMUJFWSA-N	0	0	474.587	3.898	50	30		JHEARN
COc1cc(/C=C2/Oc3c(c(C)cc([O-])c3C[NH+]3CCC4(CC3)OCCO4)C2=O)cc(OC)c1OC	ZINC000072238398	569701094	/nfs/dbraw/zinc/70/10/94/569701094.db2.gz	RAWNRPFIIWKOEP-UDWIEESQSA-N	0	0	497.544	3.682	50	30		JHEARN
C=CCn1c(COC)nnc1SCc1ccccc1C(=O)NCc1ccc2c(c1)OCO2	ZINC000085409261	569710415	/nfs/dbraw/zinc/71/04/15/569710415.db2.gz	XZWFTOYWBFVJKK-UHFFFAOYSA-N	0	0	452.536	3.562	50	30		JHEARN
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(C)cc1	ZINC000095483827	569725348	/nfs/dbraw/zinc/72/53/48/569725348.db2.gz	MCAJDKSBCIXLFS-QHCPKHFHSA-N	0	0	455.518	3.816	50	30		JHEARN
N#Cc1ccccc1NC(=O)CSc1nccn1-c1ccc(C(=O)NCc2ccco2)cc1	ZINC000095626454	569728375	/nfs/dbraw/zinc/72/83/75/569728375.db2.gz	YKSSZYPKMMQDMR-UHFFFAOYSA-N	0	0	457.515	3.998	50	30		JHEARN
N#Cc1cccc(NC(=O)CSc2nccn2-c2ccc(C(=O)NCc3ccco3)cc2)c1	ZINC000095626416	569728377	/nfs/dbraw/zinc/72/83/77/569728377.db2.gz	KAFKGWHPTLONNL-UHFFFAOYSA-N	0	0	457.515	3.998	50	30		JHEARN
Cc1nn(Cc2ccc(C)cc2)c(C)c1/C=C\C(=O)OCC(=O)N(CCC#N)Cc1ccco1	ZINC000096892691	569743425	/nfs/dbraw/zinc/74/34/25/569743425.db2.gz	ZCFMQEYWQXMDFA-QXMHVHEDSA-N	0	0	460.534	3.949	50	30		JHEARN
Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(F)cc1	ZINC000097966995	569748103	/nfs/dbraw/zinc/74/81/03/569748103.db2.gz	CCQCHSLNPQPGDV-JOCHJYFZSA-N	0	0	459.481	3.647	50	30		JHEARN
O=C1CC(c2ccco2)CC(=O)C1=CN[C@H]1CCCC[C@@H]1NC=C1C(=O)CC(c2ccco2)CC1=O	ZINC000100131528	569753399	/nfs/dbraw/zinc/75/33/99/569753399.db2.gz	NZTNHFQZVGXRPL-OWXVKCJTSA-N	0	0	490.556	3.862	50	30		JHEARN
C=CCNC(=O)[C@@H](NC(=O)c1cccc(C)c1)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1	ZINC000036212100	569757156	/nfs/dbraw/zinc/75/71/56/569757156.db2.gz	XPTLYZBJLVQMDJ-QFIPXVFZSA-N	0	0	487.522	3.967	50	30		JHEARN
CC(C)(C)c1ccc(C2CC(=O)C(=CNCCN3CCN(C(=O)c4ccccc4)CC3)C(=O)C2)cc1	ZINC000100428805	569760527	/nfs/dbraw/zinc/76/05/27/569760527.db2.gz	FQMDIRFBDDAVSL-UHFFFAOYSA-N	0	0	487.644	3.931	50	30		JHEARN
C#CCOC[C@@H](O)CN(CCOC)Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccccc1F	ZINC000036346571	569770171	/nfs/dbraw/zinc/77/01/71/569770171.db2.gz	CWAZHSYOKQRCPS-QFIPXVFZSA-N	0	0	485.531	3.710	50	30		JHEARN
C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1cc(-c2ccccc2)nc2ccccc21	ZINC000100875644	569773657	/nfs/dbraw/zinc/77/36/57/569773657.db2.gz	YSWGTWPKMMVKHL-WCTVFOPTSA-N	0	0	498.589	3.940	50	30		JHEARN
Cc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1	ZINC000036450959	569776115	/nfs/dbraw/zinc/77/61/15/569776115.db2.gz	WJGDLHZWKZKTRP-RUZDIDTESA-N	0	0	474.586	3.553	50	30		JHEARN
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)S/C1=N/S(=O)(=O)c1ccc(C)cc1	ZINC000101219193	569787259	/nfs/dbraw/zinc/78/72/59/569787259.db2.gz	MKXWKNMTXGZOCW-RSTPCFTMSA-N	0	0	457.577	3.507	50	30		JHEARN
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000101293969	569789919	/nfs/dbraw/zinc/78/99/19/569789919.db2.gz	NSWSRFPJIHRFMA-ZHHPLPSFSA-N	0	0	482.964	3.659	50	30		JHEARN
CCn1cc([C@@H]2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)CCC3)c(C)n1	ZINC000101528320	569801408	/nfs/dbraw/zinc/80/14/08/569801408.db2.gz	WMSVCIYUKGQLET-HXUWFJFHSA-N	0	0	470.371	3.976	50	30		JHEARN
COc1cc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)c([N+](=O)[O-])cc1OC	ZINC000101646265	569802354	/nfs/dbraw/zinc/80/23/54/569802354.db2.gz	OGYQDXSGHHSKAP-FQUZHOSTSA-N	0	0	484.534	3.682	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cc(OC)ccc1OC	ZINC000102009670	569809081	/nfs/dbraw/zinc/80/90/81/569809081.db2.gz	KDURLVCWLAKEBY-OAJKGFPOSA-N	0	0	483.561	3.803	50	30		JHEARN
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)cc1	ZINC000102170215	569810647	/nfs/dbraw/zinc/81/06/47/569810647.db2.gz	MBRRHRZDNOOFNG-ZHHPLPSFSA-N	0	0	484.618	3.927	50	30		JHEARN
Cc1cc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(F)cc2)ccc1OCC(C)C	ZINC000102175339	569810661	/nfs/dbraw/zinc/81/06/61/569810661.db2.gz	ALEFJFMSGCBJTE-IUKMQXEJSA-N	0	0	496.579	3.923	50	30		JHEARN
COCCOC(=O)c1c(N)c(C(=O)Nc2cccc(C#N)c2)sc1Nc1ccc(C)cc1C	ZINC000102218249	569811072	/nfs/dbraw/zinc/81/10/72/569811072.db2.gz	LHUNRVNPADVPES-NRFANRHFSA-N	0	0	464.547	3.762	50	30		JHEARN
C=CCN(C(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)c1nc(-c2ccccc2)cs1	ZINC000040009443	569813719	/nfs/dbraw/zinc/81/37/19/569813719.db2.gz	GTZUIVUJGZLRBE-UHFFFAOYSA-N	0	0	496.658	3.644	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NC3CC3)N2[C@H]1c1cccc(OC)c1OC	ZINC000102745235	569819777	/nfs/dbraw/zinc/81/97/77/569819777.db2.gz	INXSWOWGAQLXER-NRFANRHFSA-N	0	0	469.563	3.677	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC3CC3)N2[C@H]1c1cc(OC)ccc1OC	ZINC000102745973	569819843	/nfs/dbraw/zinc/81/98/43/569819843.db2.gz	XQPODBLCWSNYLB-QHCPKHFHSA-N	0	0	483.590	3.924	50	30		JHEARN
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1	ZINC000102863091	569825271	/nfs/dbraw/zinc/82/52/71/569825271.db2.gz	GHROUYLBIBMBIX-NXLSWJSLSA-N	0	0	482.552	3.759	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1cccc(OC)c1OC	ZINC000102869604	569825762	/nfs/dbraw/zinc/82/57/62/569825762.db2.gz	UMZCLXKCCSSDEI-MOBKVPTQSA-N	0	0	469.534	3.807	50	30		JHEARN
COc1cc(C2=NO[C@]3(c4ccccc4NC3=O)[C@@H]2C(=O)c2cccs2)ccc1OCC#N	ZINC000102898468	569826671	/nfs/dbraw/zinc/82/66/71/569826671.db2.gz	XAZLUXUTSOPIRU-GBXCKJPGSA-N	0	0	459.483	3.740	50	30		JHEARN
CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)SC(=Cc2cc(O)c(OC)c(OC)c2)C1=O	ZINC000103324079	569834761	/nfs/dbraw/zinc/83/47/61/569834761.db2.gz	RXSCONUOJXNVJB-GZTJUZNOSA-N	0	0	472.475	3.861	50	30		JHEARN
CCOc1ccccc1NC(=NC(=O)c1ccc(CN2CCOCC2)cc1)NCc1ccncc1	ZINC000045940119	569840330	/nfs/dbraw/zinc/84/03/30/569840330.db2.gz	RTBPCWQBHDOUEM-UHFFFAOYSA-N	0	0	473.577	3.711	50	30		JHEARN
N#Cc1ccccc1COc1cccc(C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2O)c1	ZINC000108844081	569859687	/nfs/dbraw/zinc/85/96/87/569859687.db2.gz	HEZLKGFNWGJGLR-UHFFFAOYSA-N	0	0	477.542	3.880	50	30		JHEARN
CCOC(=O)[C@@H]1[C@@H](c2ccccc2)[C@H](C(=O)OCC)C(N=Nc2ccc([N+](=O)[O-])cc2)C[C@]1(C)O	ZINC000137912845	569865440	/nfs/dbraw/zinc/86/54/40/569865440.db2.gz	APCTVGNZYXWDIB-PGJUFUDKSA-N	0	0	483.521	3.660	50	30		JHEARN
CCOc1ccc([C@H]2[C@H](C(=O)OC)C(=O)C(C(=O)OC)[C@@H](c3ccc(C#N)cc3)C2(C#N)C#N)cc1	ZINC000221572630	569883747	/nfs/dbraw/zinc/88/37/47/569883747.db2.gz	MAIWVGLDMMNKHL-ZRBLBEILSA-N	0	0	485.496	3.646	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@H]2c1cccc(O)c1	ZINC000239009598	570048493	/nfs/dbraw/zinc/04/84/93/570048493.db2.gz	AXLIZRBSZDCPCF-CFJRQAHESA-N	0	0	491.540	3.627	50	30		JHEARN
N#Cc1ccccc1N1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)N3CCc4ccccc4C3)[C@@H]2C1	ZINC000247655527	570068628	/nfs/dbraw/zinc/06/86/28/570068628.db2.gz	PCHVUJJRXDWRMS-LSYYVWMOSA-N	0	0	493.567	3.919	50	30		JHEARN
CC(=NO)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2([N+](=O)[O-])c4ccccc4C3c3ccccc32)cc1	ZINC000252589974	570083869	/nfs/dbraw/zinc/08/38/69/570083869.db2.gz	AOVJRSFFRNIQMT-FGEXJBCWSA-N	0	0	453.454	3.670	50	30		JHEARN
O=C1Nc2ccccc2C1=NN=C1S/C(=C2\C(=O)Nc3ccccc32)C(=O)N1c1ccc(O)cc1	ZINC000252595536	570084407	/nfs/dbraw/zinc/08/44/07/570084407.db2.gz	CBVMNYANZZJBKC-NHDQMVNFSA-N	0	0	481.493	3.548	50	30		JHEARN
Cc1c(NC(=S)NN=CC(Cl)=Cc2ccc([N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C	ZINC000252607105	570085651	/nfs/dbraw/zinc/08/56/51/570085651.db2.gz	GYBGFPGGRSELJI-UACUZBGBSA-N	0	0	470.942	3.945	50	30		JHEARN
O=[N+]([O-])c1cccc(C=NNc2nc3nc(NN=Cc4ccccc4[N+](=O)[O-])sc3s2)c1	ZINC000252609850	570085974	/nfs/dbraw/zinc/08/59/74/570085974.db2.gz	HWGDBVHXEFICPF-UHFFFAOYSA-N	0	0	468.480	4.461	50	30		JHEARN
CCOc1cc(CN=Nc2nncc(-c3ccccc3OC)n2)cc(I)c1O	ZINC000252630985	570089387	/nfs/dbraw/zinc/08/93/87/570089387.db2.gz	VGKLROXCEQFVOH-UHFFFAOYSA-N	0	0	491.289	3.702	50	30		JHEARN
Cc1nn(-c2ccccc2)c(Cl)c1C=NN=c1nc(N2CCCC2)[nH]c(N2CCCC2)n1	ZINC000252638744	570090171	/nfs/dbraw/zinc/09/01/71/570090171.db2.gz	YFQXPBQECXOCHF-UHFFFAOYSA-N	0	0	451.966	3.666	50	30		JHEARN
Brc1ccccc1CN=Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1	ZINC000252643530	570090694	/nfs/dbraw/zinc/09/06/94/570090694.db2.gz	ZVMRGQUNVFYBIW-UHFFFAOYSA-N	0	0	454.332	3.660	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(C)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1	ZINC000252676260	570093587	/nfs/dbraw/zinc/09/35/87/570093587.db2.gz	WONPPVHNQVJAGF-FQEVSTJZSA-N	0	0	454.935	3.519	50	30		JHEARN
C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@H](O)C[C@@]2(C)[C@]1(OC(=O)c1ccccc1)C(=O)CO	ZINC000257358278	570153721	/nfs/dbraw/zinc/15/37/21/570153721.db2.gz	SOQJPQZCPBDOMF-CMRZKIHVSA-N	0	0	496.575	3.760	50	30		JHEARN
COc1ccccc1/C=C1\Oc2c(ccc3c2[C@H](c2ccc4c(c2)n(C)c(=O)n4C)CC(=O)O3)C1=O	ZINC000263585729	570171197	/nfs/dbraw/zinc/17/11/97/570171197.db2.gz	LTBCPTJHIMHTQW-QRAWFLTRSA-N	0	0	482.492	3.943	50	30	biogenic	JHEARN
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NCC)c1	ZINC000003319954	194280635	/nfs/dbraw/zinc/28/06/35/194280635.db2.gz	PUEPDDWQDTXUCL-UHFFFAOYSA-N	0	0	471.362	3.668	50	30		JHEARN
CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3cccc(C#N)c3)cc2)cc1	ZINC000003336764	194288249	/nfs/dbraw/zinc/28/82/49/194288249.db2.gz	AHRSCQTUWQAQPB-UHFFFAOYSA-N	0	0	465.531	3.800	50	30		JHEARN
C=CCn1c(S[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)nc2sc(CC)cc2c1=O	ZINC000003446763	194327511	/nfs/dbraw/zinc/32/75/11/194327511.db2.gz	JWKFBXUOGIUHHX-CYBMUJFWSA-N	0	0	457.577	3.732	50	30		JHEARN
Cc1ccccc1C(=O)N[C@@]1(C(F)(F)F)C(=O)N(C[C@@H]2CCCO2)C2=C1C(=O)CC(C)(C)C2	ZINC000004174612	194382556	/nfs/dbraw/zinc/38/25/56/194382556.db2.gz	DVGDBZPNAIMRAV-NPMXOYFQSA-N	0	0	464.484	3.690	50	30		JHEARN
CC(C=Nn1c(=O)[nH]c2c3cc(Br)ccc3[nH]c2c1=O)=Cc1ccc2c(c1)OCO2	ZINC000004470094	194390626	/nfs/dbraw/zinc/39/06/26/194390626.db2.gz	IKBSWLIMHXNGQZ-VUGLXNDTSA-N	0	0	467.279	3.600	50	30		JHEARN
CCCOc1ccc([C@@H]2C(C(=O)OCCOCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1	ZINC000004789056	194399522	/nfs/dbraw/zinc/39/95/22/194399522.db2.gz	OTEHOHLNSOGNCY-JFJYTDJESA-N	0	0	485.577	3.668	50	30		JHEARN
N#CCCn1c2ccccc2nc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	ZINC000006153584	194415851	/nfs/dbraw/zinc/41/58/51/194415851.db2.gz	OUFIVQKWCYTYHW-UHFFFAOYSA-N	0	0	483.619	3.855	50	30		JHEARN
CCn1c2ccc(S(N)(=O)=O)cc2nc1SCC(=O)C=C1N(C)c2ccccc2C1(C)C	ZINC000012603899	195048884	/nfs/dbraw/zinc/04/88/84/195048884.db2.gz	MFNYLFWNHZVRER-CIAFOILYSA-N	0	0	470.620	3.676	50	30		JHEARN
Cc1cccc(-n2c(SCC(=O)N(CCC#N)c3ccc(F)cc3)nnc2N2CCOCC2)c1	ZINC000012632967	195065173	/nfs/dbraw/zinc/06/51/73/195065173.db2.gz	WTNUVTCKGSIHCE-UHFFFAOYSA-N	0	0	480.569	3.590	50	30		JHEARN
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)N[C@H]1CCCCNC1=O	ZINC000012660861	195080725	/nfs/dbraw/zinc/08/07/25/195080725.db2.gz	MCPMIWGRLMMYAQ-DRUSAINKSA-N	0	0	498.664	3.995	50	30	biogenic	JHEARN
Cc1c(C)n(Cc2ccc(F)cc2)c(NC(=O)CN(C)CC(=O)Nc2cccc(F)c2)c1C#N	ZINC000012764577	195112731	/nfs/dbraw/zinc/11/27/31/195112731.db2.gz	IMQRUEDVZNXYOE-UHFFFAOYSA-N	0	0	465.504	3.812	50	30		JHEARN
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N[C@@H](c2cccs2)c2ccccc2)CC1	ZINC000012880589	195168179	/nfs/dbraw/zinc/16/81/79/195168179.db2.gz	FYZFHRLZHOCYRR-HSZRJFAPSA-N	0	0	465.600	3.926	50	30		JHEARN
CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)C1CCN(c2ccc(C#N)cn2)CC1	ZINC000012905783	195179617	/nfs/dbraw/zinc/17/96/17/195179617.db2.gz	ADMAYRDNQSBUNP-UHFFFAOYSA-N	0	0	479.890	3.939	50	30		JHEARN
O=C(NO)C1CCC(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)CC1	ZINC000020665044	195198203	/nfs/dbraw/zinc/19/82/03/195198203.db2.gz	WLKBSSSINFPOGP-UHFFFAOYSA-N	0	0	481.412	3.952	50	30		JHEARN
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000102488897	130142799	/nfs/dbraw/zinc/14/27/99/130142799.db2.gz	PLXSMGYJFGIUGN-IUKMQXEJSA-N	0	0	494.588	3.546	50	30		JHEARN
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3ccccc3)oc21	ZINC000102527415	130179530	/nfs/dbraw/zinc/17/95/30/130179530.db2.gz	FYHFGRVUDPBNIR-ZHHPLPSFSA-N	0	0	476.529	3.585	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(Br)cc1	ZINC000102531264	130184869	/nfs/dbraw/zinc/18/48/69/130184869.db2.gz	MVDCMKSCLIWQLS-WOOAAIBNSA-N	0	0	460.324	3.916	50	30		JHEARN
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1	ZINC000102737049	130281816	/nfs/dbraw/zinc/28/18/16/130281816.db2.gz	SRRBFRJTDOSBMX-XTNNDJGYSA-N	0	0	488.500	3.627	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)c(OC)c2)cc1	ZINC000102797564	130306520	/nfs/dbraw/zinc/30/65/20/130306520.db2.gz	LWTVQPJNDQKDIV-ZHHPLPSFSA-N	0	0	460.486	3.816	50	30		JHEARN
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(Cl)cc2)cc1	ZINC000102801103	130310297	/nfs/dbraw/zinc/31/02/97/130310297.db2.gz	WYVRVEFOIFSOCO-MRJHHRETSA-N	0	0	482.945	3.922	50	30		JHEARN
CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)c1	ZINC000102892642	130374897	/nfs/dbraw/zinc/37/48/97/130374897.db2.gz	CFHNBJZRCUSHTA-SBXHHDGASA-N	0	0	489.528	3.565	50	30		JHEARN
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)cc1	ZINC000102893087	130375538	/nfs/dbraw/zinc/37/55/38/130375538.db2.gz	VDKBLSHLHBQKNJ-RPUIFAKWSA-N	0	0	484.508	3.814	50	30		JHEARN
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(Cl)cc2)c1C	ZINC000102926881	130398878	/nfs/dbraw/zinc/39/88/78/130398878.db2.gz	ZFAHIWXHNOERDF-OBVHCKHUSA-N	0	0	496.951	3.780	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)c(OC)c2)c(C)c1	ZINC000103914875	130667722	/nfs/dbraw/zinc/66/77/22/130667722.db2.gz	KGIHTLRBHXGEIX-AYWGPLOBSA-N	0	0	460.486	3.735	50	30		JHEARN
C#CCOC[C@H](O)CN(CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1F	ZINC000036303139	518307739	/nfs/dbraw/zinc/30/77/39/518307739.db2.gz	OZMKMDSXXWKBEU-JOCHJYFZSA-N	0	0	481.568	3.825	50	30		JHEARN
C#CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3ccccc3)n2)cc1OCC	ZINC000015670382	518327837	/nfs/dbraw/zinc/32/78/37/518327837.db2.gz	CFKTXUDBDAYKPN-FQEVSTJZSA-N	0	0	480.528	3.918	50	30		JHEARN
C#CCOc1ccc([C@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccccc2F)n3C)cc1OC	ZINC000046017450	518329051	/nfs/dbraw/zinc/32/90/51/518329051.db2.gz	WKXIGRJSGQWEJD-QGZVFWFLSA-N	0	0	479.533	3.706	50	30		JHEARN
C#CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3ccc(OC)cc3)n2)cc1OC	ZINC000015670200	518329543	/nfs/dbraw/zinc/32/95/43/518329543.db2.gz	LJGINURPDMZFCN-HXUWFJFHSA-N	0	0	496.527	3.536	50	30		JHEARN
C#CCOc1ccc([C@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccc(C)cc2)n3C)cc1OC	ZINC000046017165	518329817	/nfs/dbraw/zinc/32/98/17/518329817.db2.gz	GDTGGYIIEMPQJV-LJQANCHMSA-N	0	0	475.570	3.876	50	30		JHEARN
C=CCN(C(=O)CCCN(C)S(=O)(=O)c1ccc(F)cc1)c1nc2c(s1)CCCC2	ZINC000009468128	518730819	/nfs/dbraw/zinc/73/08/19/518730819.db2.gz	GFZJHUQUPCTJMH-UHFFFAOYSA-N	0	0	451.589	3.781	50	30		JHEARN
C=CCN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc(-c2ccccc2)cs1	ZINC000003351250	518738648	/nfs/dbraw/zinc/73/86/48/518738648.db2.gz	QVCDKWJHLJAREH-UHFFFAOYSA-N	0	0	469.588	3.664	50	30		JHEARN
C=CCN(CC(=O)N1CCCN(c2ccc(-c3ccc(C)cc3)nn2)CC1)C(=O)c1cccc(OC)c1	ZINC000036071272	518747645	/nfs/dbraw/zinc/74/76/45/518747645.db2.gz	DDURZNBULFOZSJ-UHFFFAOYSA-N	0	0	499.615	3.828	50	30		JHEARN
C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(OC)c1)C(=O)NCCC	ZINC000036122400	518751089	/nfs/dbraw/zinc/75/10/89/518751089.db2.gz	XMHVHLARAKLDNT-NRFANRHFSA-N	0	0	457.596	3.869	50	30		JHEARN
C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1OC)C[C@@H](O)COC(C)C	ZINC000036309353	518752910	/nfs/dbraw/zinc/75/29/10/518752910.db2.gz	DOOKHELTXYJTCM-IRLDBZIGSA-N	0	0	488.650	3.535	50	30		JHEARN
C=CCN(CC(=O)Nc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1)C(=O)C1CCC1	ZINC000036013241	518757330	/nfs/dbraw/zinc/75/73/30/518757330.db2.gz	VBXFBTLCAFDPHL-UHFFFAOYSA-N	0	0	474.605	3.711	50	30		JHEARN
C=CCN(CC(=O)Nc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1)C(=O)NC(C)(C)C	ZINC000036013593	518757509	/nfs/dbraw/zinc/75/75/09/518757509.db2.gz	OTZGQWJCJVYOSA-UHFFFAOYSA-N	0	0	491.636	3.892	50	30		JHEARN
C=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2)n1CCOC)C(=O)c1ccccc1C	ZINC000036030371	518793554	/nfs/dbraw/zinc/79/35/54/518793554.db2.gz	ITTUEGDFWOMKHI-UHFFFAOYSA-N	0	0	467.591	3.640	50	30		JHEARN
C=CCN1C(=O)/C(=C/c2ccc(OC)cc2OC)S/C1=N\S(=O)(=O)c1ccc(C)cc1	ZINC000013843573	518826118	/nfs/dbraw/zinc/82/61/18/518826118.db2.gz	PXIXFEBPYQGHIA-JDJFWADASA-N	0	0	458.561	3.859	50	30		JHEARN
C=CCN1C(=O)N(c2ccc(Cl)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(C(=O)OCC)cc1	ZINC000009850592	518837265	/nfs/dbraw/zinc/83/72/65/518837265.db2.gz	RFYCYWGXSPKGGL-IBGZPJMESA-N	0	0	455.898	3.869	50	30		JHEARN
C=CCN1C(=O)N[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C1CN1CCC(C(=O)OCC)CC1	ZINC000035991747	518840720	/nfs/dbraw/zinc/84/07/20/518840720.db2.gz	CIAARGHREPSIPQ-JOCHJYFZSA-N	0	0	490.000	3.685	50	30		JHEARN
C=CCN1C(=O)[C@H](CC(C)C)NC12CCN(S(=O)(=O)c1cccc(Cl)c1Cl)CC2	ZINC000036038476	518848156	/nfs/dbraw/zinc/84/81/56/518848156.db2.gz	RFKPQZWAQFQSNJ-INIZCTEOSA-N	0	0	460.427	3.507	50	30		JHEARN
C=CCN1C(=O)[C@]2(SC1=S)[C@@H](c1cccc(OC)c1)CN(C)[C@@]21c2cc(F)ccc2N(C)C1=O	ZINC000043730800	518849413	/nfs/dbraw/zinc/84/94/13/518849413.db2.gz	YQUCBZNVCRATCF-UKDVSSAZSA-N	0	0	497.617	3.520	50	30		JHEARN
C=CCN1C(=O)c2ccc(C(=O)OCc3csc(N(C(C)=O)c4ccccc4)n3)cc2C1=O	ZINC000009701426	518851151	/nfs/dbraw/zinc/85/11/51/518851151.db2.gz	NGGHCVZSOBWULE-UHFFFAOYSA-N	0	0	461.499	3.967	50	30		JHEARN
C=CCN1C2=C(C(=O)N([C@@H](C)C(=O)NCC(C)C)C2)[C@@H](c2cccc(Oc3ccccc3)c2)NC1=O	ZINC000035969304	518855948	/nfs/dbraw/zinc/85/59/48/518855948.db2.gz	QNFGMCRHNHCDAC-UQBPGWFLSA-N	0	0	488.588	3.988	50	30		JHEARN
C=CCN1C2=C(C(=O)N([C@@H](CC(C)C)C(=O)N(C)CC)C2)[C@@H](c2ccccc2C(F)(F)F)NC1=O	ZINC000035971738	518856349	/nfs/dbraw/zinc/85/63/49/518856349.db2.gz	RTEIVWBASDMLRL-GHTZIAJQSA-N	0	0	492.542	3.947	50	30		JHEARN
C=CCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccc(OC)cc2)C1=O	ZINC000002668265	518964565	/nfs/dbraw/zinc/96/45/65/518964565.db2.gz	UDFCFKJHLSAREN-AQTBWJFISA-N	0	0	464.572	3.702	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1cc(Br)ccc1OC	ZINC000002502880	518969795	/nfs/dbraw/zinc/96/97/95/518969795.db2.gz	KLIXRZXFZJRVIH-KRWDZBQOSA-N	0	0	451.342	3.837	50	30		JHEARN
C=CCOC[C@@H](O)CN(CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1	ZINC000036302464	518985994	/nfs/dbraw/zinc/98/59/94/518985994.db2.gz	RLFUCNAEWAHTBQ-QHCPKHFHSA-N	0	0	481.593	3.994	50	30		JHEARN
C=CCOC[C@H](O)CN(Cc1c(-c2ccccc2)noc1N1CCOCC1)Cc1ccc(F)cc1	ZINC000036249814	518993113	/nfs/dbraw/zinc/99/31/13/518993113.db2.gz	IACZQLMAHLLXHY-XMMPIXPASA-N	0	0	481.568	3.883	50	30		JHEARN
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCOC)cc1OCC	ZINC000009460817	519042823	/nfs/dbraw/zinc/04/28/23/519042823.db2.gz	YCGFVNRYDZLYKH-XMMPIXPASA-N	0	0	495.528	3.646	50	30		JHEARN
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000009067211	519047292	/nfs/dbraw/zinc/04/72/92/519047292.db2.gz	PKPURWRRKIPYCJ-NXLSWJSLSA-N	0	0	480.536	3.535	50	30		JHEARN
C=CCOc1ccccc1CN1c2ccc(Cl)cc2[C@]2(SC(NC(C)=O)=NN2C(C)=O)C1=O	ZINC000009871961	519072111	/nfs/dbraw/zinc/07/21/11/519072111.db2.gz	CBPLPHIGZZYXDL-QHCPKHFHSA-N	0	0	484.965	3.607	50	30		JHEARN
C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(OCC)c1OCc1ccccc1	ZINC000009323253	519129308	/nfs/dbraw/zinc/12/93/08/519129308.db2.gz	SOOSBFNCWLHZIV-UHFFFAOYSA-N	0	0	450.560	3.992	50	30		JHEARN
C=CCn1c(=O)c(=O)n(Cc2ccc(C(=O)NCCc3c[nH]c4ccccc34)cc2)c2ccccc21	ZINC000033272755	519151693	/nfs/dbraw/zinc/15/16/93/519151693.db2.gz	ZRSNSVNIHPXFTH-UHFFFAOYSA-N	0	0	478.552	3.851	50	30		JHEARN
C=CCn1c(=O)c2c(nc1SCC(=O)NC[C@H]1COc3ccccc3O1)sc1c2CCCC1	ZINC000009957815	519156415	/nfs/dbraw/zinc/15/64/15/519156415.db2.gz	SFLQGTKQPZENHW-HNNXBMFYSA-N	0	0	483.615	3.571	50	30		JHEARN
C=CCn1c(SCC(=O)N(CC)CC(=O)NC(C)C)nnc1-c1ccc(Cl)cc1Cl	ZINC000011149636	519199890	/nfs/dbraw/zinc/19/98/90/519199890.db2.gz	DBCUOEILFRWOEI-UHFFFAOYSA-N	0	0	470.426	3.903	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1	ZINC000009262307	519220109	/nfs/dbraw/zinc/22/01/09/519220109.db2.gz	GJLZFNMGJZRTSS-HNNXBMFYSA-N	0	0	496.549	3.603	50	30		JHEARN
C=CCn1c(SCC(=O)c2[nH]c(C)c(C(=O)OC)c2C)nnc1-c1ccc([N+](=O)[O-])cc1	ZINC000009466190	519229433	/nfs/dbraw/zinc/22/94/33/519229433.db2.gz	NNLSPTNTJSMKAX-UHFFFAOYSA-N	0	0	455.496	3.746	50	30		JHEARN
C=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1[C@H](C)NC(=O)c1ccccc1F	ZINC000009263145	519248674	/nfs/dbraw/zinc/24/86/74/519248674.db2.gz	CYAPXTDWNLWVHU-AWEZNQCLSA-N	0	0	464.526	3.623	50	30		JHEARN
C=CCn1c(S[C@H](C(=O)N2CCOCC2)c2ccccc2)nnc1-c1ccccc1OC	ZINC000008855641	519255320	/nfs/dbraw/zinc/25/53/20/519255320.db2.gz	KBLPVMIKCRTELM-NRFANRHFSA-N	0	0	450.564	3.832	50	30		JHEARN
C=CCn1c2ccccc2nc1SCC(=O)Nc1sc(C(=O)OC)c(C)c1C(=O)OC	ZINC000009507944	519267157	/nfs/dbraw/zinc/26/71/57/519267157.db2.gz	SWXAOAVCGINHKY-UHFFFAOYSA-N	0	0	459.549	3.896	50	30		JHEARN
C=CCn1cc(C(=O)NC2CCCCC2)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21	ZINC000009731307	519275429	/nfs/dbraw/zinc/27/54/29/519275429.db2.gz	XGTGYRYWMABGBA-UHFFFAOYSA-N	0	0	471.623	3.815	50	30		JHEARN
CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1N1CCCCC1	ZINC000020444881	519448078	/nfs/dbraw/zinc/44/80/78/519448078.db2.gz	HLMXENIDJCPOGL-BZHIBMDNSA-N	0	0	456.033	3.588	50	30		JHEARN
CC(=O)N1CCC2(CC1)C/C(=N\NC(=S)Nc1c(C)cccc1C)c1cc(O)ccc1O2	ZINC000020682655	519521177	/nfs/dbraw/zinc/52/11/77/519521177.db2.gz	NUMVYJPYUMIPBS-LHLOQNFPSA-N	0	0	452.580	3.863	50	30		JHEARN
CCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(C)c(F)c1)=C(O)C(=O)N2C[C@@H]1CCCO1	ZINC000009557482	519865388	/nfs/dbraw/zinc/86/53/88/519865388.db2.gz	CGACINNNNBOWMM-MYUZEXMDSA-N	0	0	478.520	3.802	50	30		JHEARN
CCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(OCC)cc1)=C(O)C(=O)N2C[C@H]1CCCO1	ZINC000009556863	519865432	/nfs/dbraw/zinc/86/54/32/519865432.db2.gz	OZQWULVOOYQFIN-NGOKVRLYSA-N	0	0	490.556	3.753	50	30		JHEARN
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1coc2ccc(C)cc2c1=O	ZINC000020561345	520210212	/nfs/dbraw/zinc/21/02/12/520210212.db2.gz	WGFXKZOKCJKUMM-UPNLOYSTSA-N	0	0	479.529	3.668	50	30		JHEARN
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1	ZINC000020562139	520210492	/nfs/dbraw/zinc/21/04/92/520210492.db2.gz	DAAMAGMFLCQUQU-JVMOKEISSA-N	0	0	477.941	3.620	50	30		JHEARN
CCCCCNC(=O)c1c(N)n(/N=C/c2ccc(OC)c(OC)c2)c2nc3ccccc3nc21	ZINC000002256518	520220242	/nfs/dbraw/zinc/22/02/42/520220242.db2.gz	UXRTXCBXHOLWKR-RWPZCVJISA-N	0	0	460.538	3.986	50	30		JHEARN
CC1(C)C(=O)/C=C\C(=O)C(C)(C)C(=O)/C=C\C(=O)C(C)(C)c2ccc(o2)C(C)(C)C(=O)/C=C\C1=O	ZINC000073116342	520238863	/nfs/dbraw/zinc/23/88/63/520238863.db2.gz	OAVCWCVIFBSXIA-OXJRGYCCSA-N	0	0	480.557	3.984	50	30		JHEARN
CCCOc1cccc([C@H]2C(C(=O)C=Cc3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)c1	ZINC000020218925	520470503	/nfs/dbraw/zinc/47/05/03/520470503.db2.gz	FDGRPXXWSUXYME-ZUCPIXAKSA-N	0	0	480.561	3.769	50	30		JHEARN
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@]12c1cc(OC)cc3c1N(C2=O)C(C)(C)C=C3C	ZINC000009846918	520530399	/nfs/dbraw/zinc/53/03/99/520530399.db2.gz	ZSCVMTHXPQXJLB-NDEPHWFRSA-N	0	0	492.572	3.882	50	30	biogenic	JHEARN
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3cccc(Cl)c3)C2)[C@@]12c1ccccc1NC2=O	ZINC000012412759	520531893	/nfs/dbraw/zinc/53/18/93/520531893.db2.gz	YLPBOKVDGCPPPI-SXBQZSJRSA-N	0	0	464.905	3.694	50	30		JHEARN
CCCCN1C(=O)c2ccc(C(=O)Nc3ccc(S(=O)(=O)N=C4CCCCCN4)cc3)cc2C1=O	ZINC000035294205	520566279	/nfs/dbraw/zinc/56/62/79/520566279.db2.gz	BERGTXJVRUUIQD-UHFFFAOYSA-N	0	0	496.589	3.586	50	30		JHEARN
CCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2OCC)CC1	ZINC000006150922	520665151	/nfs/dbraw/zinc/66/51/51/520665151.db2.gz	NOVMQZJYVBLAFG-HXUWFJFHSA-N	0	0	472.593	3.879	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC)cc2)cc1C	ZINC000009993579	520874006	/nfs/dbraw/zinc/87/40/06/520874006.db2.gz	KIHKUIXOJIOXDA-RUZDIDTESA-N	0	0	494.588	3.703	50	30		JHEARN
CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOCCO)[C@@H]2c2ccc(C(C)C)cc2)cc1	ZINC000009424591	520878666	/nfs/dbraw/zinc/87/86/66/520878666.db2.gz	VSNFLHVLZJZBHV-HSZRJFAPSA-N	0	0	453.535	3.796	50	30		JHEARN
CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1C	ZINC000009993571	520879052	/nfs/dbraw/zinc/87/90/52/520879052.db2.gz	PFQCVDKJNYMYAQ-QHCPKHFHSA-N	0	0	484.980	3.958	50	30		JHEARN
CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCOC)c1	ZINC000009471030	520908723	/nfs/dbraw/zinc/90/87/23/520908723.db2.gz	AJYFDMFALTYRJQ-QHCPKHFHSA-N	0	0	467.518	3.861	50	30		JHEARN
CCC(=O)N[C@@H]1c2ccccc2C2(CCN(C(=O)c3ccc(C#CC(C)(C)O)cc3)CC2)[C@H]1OC	ZINC000012037765	521183148	/nfs/dbraw/zinc/18/31/48/521183148.db2.gz	AGXLIXLIMWZOQS-FTJBHMTQSA-N	0	0	474.601	3.579	50	30		JHEARN
CCOC(=O)c1ccc(/N=C2\S[C@H](C(N)=O)CC(=O)N2CCc2ccc(Cl)cc2)cc1	ZINC000012469680	521463559	/nfs/dbraw/zinc/46/35/59/521463559.db2.gz	OSBWPVBZRJQWMW-FGGSVNHKSA-N	0	0	459.955	3.566	50	30		JHEARN
CCOc1ccccc1NC(=NC(=O)c1cccc(OC)c1OC)NCc1c(C)nn(C)c1C	ZINC000032972541	521514391	/nfs/dbraw/zinc/51/43/91/521514391.db2.gz	NVAUAXAURDVGDM-UHFFFAOYSA-N	0	0	465.554	3.851	50	30		JHEARN
CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OC)c(C)c2)=C(O)C(=O)N1CCCN1CCOCC1	ZINC000009379697	521590981	/nfs/dbraw/zinc/59/09/81/521590981.db2.gz	NVTCCCLMFABLNM-VWLOTQADSA-N	0	0	494.588	3.703	50	30		JHEARN
CCOC(=O)c1sc(/N=C/c2ccc3c(c2)OCCOCCOCCO3)c(C(=O)OCC)c1C	ZINC000001054101	521609424	/nfs/dbraw/zinc/60/94/24/521609424.db2.gz	BONUNZPZFGRWAF-MFKUBSTISA-N	0	0	491.562	3.965	50	30		JHEARN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(OC)c1OC	ZINC000002923321	521709583	/nfs/dbraw/zinc/70/95/83/521709583.db2.gz	ZHJGGBBWEBXDKA-HXUWFJFHSA-N	0	0	461.580	3.977	50	30		JHEARN
COc1c(F)c(F)c(S(=O)(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c(F)c1F	ZINC000014249992	521850754	/nfs/dbraw/zinc/85/07/54/521850754.db2.gz	BOARJPCFQRVTCL-UHFFFAOYSA-N	0	0	487.397	3.566	50	30		JHEARN
COc1cc(/C=C/C(=O)O[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)ccc1OCc1c(C)noc1C	ZINC000021229966	521938509	/nfs/dbraw/zinc/93/85/09/521938509.db2.gz	QITFGSFXWOIAFY-WCXSULPESA-N	0	0	469.538	3.878	50	30		JHEARN
COC(=O)c1ccc(/C=N/n2c(N)c(C(=O)NCc3ccccc3)c3nc4ccccc4nc32)cc1	ZINC000002247030	521940762	/nfs/dbraw/zinc/94/07/62/521940762.db2.gz	QBBALIWOZFCLQM-OKCVXOCRSA-N	0	0	478.512	3.766	50	30		JHEARN
COC(=O)c1ccc(NC(=S)N=C(NCS(=O)(=O)c2ccccc2)c2ccc(C)cc2)cc1	ZINC000004465430	522125646	/nfs/dbraw/zinc/12/56/46/522125646.db2.gz	KRDBIWNSGPOWKS-UHFFFAOYSA-N	0	0	481.599	3.946	50	30		JHEARN
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)cc1	ZINC000015836975	522163543	/nfs/dbraw/zinc/16/35/43/522163543.db2.gz	QDSAUAYLEAXGNJ-UPCLLVRISA-N	0	0	484.508	3.970	50	30		JHEARN
COC(=O)/C=C1/S/C(=N\c2ccc(F)cc2)N(Cc2ccc(N3CCCC3=O)cc2)C1=O	ZINC000009846286	522741196	/nfs/dbraw/zinc/74/11/96/522741196.db2.gz	APKUKTDMZDGDFP-MKMXVRELSA-N	0	0	453.495	3.773	50	30		JHEARN
COc1cc(OC)cc(C(=O)N2CCN(CC(=O)Nc3nnc(-c4ccccc4C)s3)CC2)c1	ZINC000021704579	522846915	/nfs/dbraw/zinc/84/69/15/522846915.db2.gz	MMXHICJDNRFUGM-UHFFFAOYSA-N	0	0	481.578	3.577	50	30		JHEARN
COc1cc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC	ZINC000016426558	522957778	/nfs/dbraw/zinc/95/77/78/522957778.db2.gz	SIKFGSXPSHZSBH-RHSMWYFYSA-N	0	0	452.463	3.625	50	30		JHEARN
COC(=O)CN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccc(C)cc2)c2ccccc2S1(=O)=O	ZINC000008613583	523171134	/nfs/dbraw/zinc/17/11/34/523171134.db2.gz	AQUISOAXAXRXJE-UHFFFAOYSA-N	0	0	491.521	3.581	50	30		JHEARN
COc1ccc(-c2nnc(-c3cccnc3N3CCN(C(=O)c4ccc(C#N)cc4)CC3)o2)cc1	ZINC000065117753	523251308	/nfs/dbraw/zinc/25/13/08/523251308.db2.gz	PPRFDLJHKFORNF-UHFFFAOYSA-N	0	0	466.501	3.641	50	30		JHEARN
COc1ccc(-c2nnc3n2N(C(C)=O)C(c2ccc(OC)c(OC)c2)=C(C(C)=O)S3)cc1	ZINC000009737598	523270400	/nfs/dbraw/zinc/27/04/00/523270400.db2.gz	UWAKLLQHYLMRIE-UHFFFAOYSA-N	0	0	466.519	3.519	50	30		JHEARN
COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccc(F)cc4)CC3)o2)cc1OC	ZINC000021799727	523404389	/nfs/dbraw/zinc/40/43/89/523404389.db2.gz	GJYRRPGICXZFNV-ONNFQVAWSA-N	0	0	462.481	3.835	50	30		JHEARN
COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(-c5cc(C)ccn5)c4ncn3n2)cc1OC	ZINC000009418897	523451997	/nfs/dbraw/zinc/45/19/97/523451997.db2.gz	YYHZRUYXWILMJL-KVSWJAHQSA-N	0	0	471.521	3.956	50	30		JHEARN
COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(-c5ccccn5)c4ncn3n2)cc1OC	ZINC000009410781	523453338	/nfs/dbraw/zinc/45/33/38/523453338.db2.gz	WSZZBXNWJWGMRT-KKMKTNMSSA-N	0	0	457.494	3.648	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1OC	ZINC000009271343	523563061	/nfs/dbraw/zinc/56/30/61/523563061.db2.gz	SKAPYDCLTZDSBG-QFIPXVFZSA-N	0	0	475.457	3.786	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1OC	ZINC000009271344	523563649	/nfs/dbraw/zinc/56/36/49/523563649.db2.gz	SKAPYDCLTZDSBG-JOCHJYFZSA-N	0	0	475.457	3.786	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1OC	ZINC000009969638	523565389	/nfs/dbraw/zinc/56/53/89/523565389.db2.gz	ZLRIRKLRYPJEAN-OAQYLSRUSA-N	0	0	464.430	3.984	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@@H]2c1ccc(O)cc1	ZINC000020561128	523667388	/nfs/dbraw/zinc/66/73/88/523667388.db2.gz	IGVFMMYSNNMKMI-LZGLPUDESA-N	0	0	491.540	3.627	50	30		JHEARN
COc1ccc(C(=O)Nc2ccc(/C(C)=N/NS(=O)(=O)Cc3ccccc3)cc2)cc1OC	ZINC000015134540	523746332	/nfs/dbraw/zinc/74/63/32/523746332.db2.gz	VLIYLWUQAFEHLK-YZSQISJMSA-N	0	0	467.547	3.800	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(I)cc1	ZINC000009085955	523796601	/nfs/dbraw/zinc/79/66/01/523796601.db2.gz	ZUFXNCZRJIUNMA-OAHLLOKOSA-N	0	0	469.300	3.577	50	30		JHEARN
COCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Br)cc1	ZINC000002317097	523970369	/nfs/dbraw/zinc/97/03/69/523970369.db2.gz	MDTFLUWBWMMWMX-MRXNPFEDSA-N	0	0	450.329	3.566	50	30		JHEARN
Cc1cccc(-c2nnc(NC(=O)CN3CCN(S(=O)(=O)c4ccc(C)cc4C)CC3)s2)c1	ZINC000021704737	524123764	/nfs/dbraw/zinc/12/37/64/524123764.db2.gz	DCRZZCXTDZOWBK-UHFFFAOYSA-N	0	0	485.635	3.725	50	30		JHEARN
Cc1cccc(-c2nnc(NC(=O)CN3CCN(S(=O)(=O)c4ccc(C)c(C)c4)CC3)s2)c1	ZINC000021704735	524123806	/nfs/dbraw/zinc/12/38/06/524123806.db2.gz	MDRNOBDPXSFTHX-UHFFFAOYSA-N	0	0	485.635	3.725	50	30		JHEARN
COc1ccccc1NC(=O)[C@@H]1[C@H](c2ccc(Br)cc2)Nc2c(C#N)cnn2[C@]1(C)O	ZINC000072332751	524622143	/nfs/dbraw/zinc/62/21/43/524622143.db2.gz	OAJRVYIYUNZSAT-CNNODRBYSA-N	0	0	482.338	3.613	50	30		JHEARN
C[C@H](NC(=O)CN1CCN(c2oc(-c3ccco3)nc2C#N)CC1)c1ccc2c(c1)CCCC2	ZINC000027104754	524957954	/nfs/dbraw/zinc/95/79/54/524957954.db2.gz	PUFUUACZWGHESH-SFHVURJKSA-N	0	0	459.550	3.684	50	30		JHEARN
C[C@@H]1CN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2ccc(Cl)cc2)C[C@@H](C)O1	ZINC000012062013	525074371	/nfs/dbraw/zinc/07/43/71/525074371.db2.gz	BGMBOBFWENOTFP-SXGZJXTBSA-N	0	0	456.955	3.935	50	30		JHEARN
COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccc(OC)c(OC)c3OC)C2)cc1OC	ZINC000012349815	525232592	/nfs/dbraw/zinc/23/25/92/525232592.db2.gz	KBCADCKIQIHHIY-WNSKOXEYSA-N	0	0	492.532	3.737	50	30		JHEARN
Cc1ccc(Nc2nc(N=NCc3cc(Br)ccc3O)nc(N3CCOCC3)n2)cc1	ZINC000015133372	525326537	/nfs/dbraw/zinc/32/65/37/525326537.db2.gz	UAXUHOZBRADGKB-YDZHTSKRSA-N	0	0	484.358	3.674	50	30		JHEARN
Cc1ccc(Nc2nc(N=NCc3ccccc3)nc(N3CCOCC3)n2)c(Br)c1	ZINC000006195211	525327194	/nfs/dbraw/zinc/32/71/94/525327194.db2.gz	HKUMREIRIAEYEK-OEAKJJBVSA-N	0	0	468.359	3.969	50	30		JHEARN
COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccc(OC)c(OC)c3OC)C2)cc1OC	ZINC000012349810	525399705	/nfs/dbraw/zinc/39/97/05/525399705.db2.gz	KBCADCKIQIHHIY-IQMFZBJNSA-N	0	0	492.532	3.737	50	30		JHEARN
COc1ccc([C@H]2c3c4nc(-c5ccncc5)nn4cnc3OC3=C2C(=O)CCC3)cc1OC	ZINC000013572816	525440213	/nfs/dbraw/zinc/44/02/13/525440213.db2.gz	LMGMJSGAWPEVKI-HXUWFJFHSA-N	0	0	455.474	3.735	50	30		JHEARN
COc1cccc(/C=C\C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)c1OC	ZINC000033499313	525771369	/nfs/dbraw/zinc/77/13/69/525771369.db2.gz	MTEYVNYEFFFJBC-KHPPLWFESA-N	0	0	463.490	3.830	50	30		JHEARN
C[C@@H](OC(=O)C1(CC(=O)N2CCOCC2)CCCC1)C(=O)Nc1sc2c(c1C#N)CCCCC2	ZINC000014244942	525883388	/nfs/dbraw/zinc/88/33/88/525883388.db2.gz	XLTCYXVZIXKRTK-QGZVFWFLSA-N	0	0	487.622	3.568	50	30		JHEARN
CSc1cccc(NC(=NC(=O)c2ccc3c(c2)OCO3)NCc2c(C)nn(C)c2C)c1	ZINC000032972448	526105293	/nfs/dbraw/zinc/10/52/93/526105293.db2.gz	UOILQSWPSPGGIZ-UHFFFAOYSA-N	0	0	451.552	3.886	50	30		JHEARN
Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)c1	ZINC000006143477	526258104	/nfs/dbraw/zinc/25/81/04/526258104.db2.gz	DXINSLKYPIWPAY-QHCPKHFHSA-N	0	0	452.526	3.743	50	30		JHEARN
O=C(CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1)NC[C@@H]1CCCO1	ZINC000021722546	526383685	/nfs/dbraw/zinc/38/36/85/526383685.db2.gz	DZELWZFTFCAUGD-QLXKLKPCSA-N	0	0	463.534	3.862	50	30		JHEARN
N#CCCn1cc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)c2ccccc21	ZINC000009671636	526466371	/nfs/dbraw/zinc/46/63/71/526466371.db2.gz	WHKBUZIYNPJGMB-ZHACJKMWSA-N	0	0	482.993	3.755	50	30		JHEARN
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)s1	ZINC000009375365	526690348	/nfs/dbraw/zinc/69/03/48/526690348.db2.gz	UBUDQOQDVMMIOE-SFHVURJKSA-N	0	0	450.476	3.842	50	30		JHEARN
O=C(COC(=O)c1ccc(C(F)(F)F)cc1)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1	ZINC000009403191	526913306	/nfs/dbraw/zinc/91/33/06/526913306.db2.gz	HYLYKNQNSXAUKV-UHFFFAOYSA-N	0	0	497.495	3.752	50	30		JHEARN
O=C1Nc2ccccc2/C1=N/N=C1/S/C(=C2\C(=O)Nc3ccccc32)C(=O)N1c1ccc(O)cc1	ZINC000009064987	527090587	/nfs/dbraw/zinc/09/05/87/527090587.db2.gz	CBVMNYANZZJBKC-NWMXHQQLSA-N	0	0	481.493	3.548	50	30		JHEARN
O=C1c2ccc([O-])c(C[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c2O/C1=C\c1ccccc1F	ZINC000020762431	527122873	/nfs/dbraw/zinc/12/28/73/527122873.db2.gz	AEKRMEWPRQCBDC-BUJJAYFHSA-N	0	0	458.489	3.929	50	30	biogenic	JHEARN
O=C1c2sccc2N(Cc2ccc(F)cc2)S(=O)(=O)C1=CNCc1ccc2c(c1)OCO2	ZINC000020575808	527138901	/nfs/dbraw/zinc/13/89/01/527138901.db2.gz	MHENMYPLRVGHSW-JAIQZWGSSA-N	0	0	472.519	3.780	50	30		JHEARN
O=C1c2sccc2N(Cc2ccccc2)S(=O)(=O)C1=CNCc1ccc2c(c1)OCO2	ZINC000020575632	527139096	/nfs/dbraw/zinc/13/90/96/527139096.db2.gz	SNRVIXRAIVPTCJ-NDENLUEZSA-N	0	0	454.529	3.641	50	30		JHEARN
O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)Nc1nnc(-c2ccccc2)s1	ZINC000021704471	527280938	/nfs/dbraw/zinc/28/09/38/527280938.db2.gz	OIBYHCIRSYKKAA-UHFFFAOYSA-N	0	0	497.646	3.678	50	30		JHEARN
Nc1c(C(=O)NCc2cccs2)c2nc3ccccc3nc2n1/N=C/c1cccc([N+](=O)[O-])c1	ZINC000001876591	527428180	/nfs/dbraw/zinc/42/81/80/527428180.db2.gz	MJLAGZRZRWJBLU-RPPGKUMJSA-N	0	0	471.502	3.949	50	30		JHEARN
O=c1cc(NN2C(=O)C[C@@H](c3ccc4c(c3)OCO4)C3=C2CCCC3=O)c(-c2ccccc2)n[nH]1	ZINC000012376898	527482317	/nfs/dbraw/zinc/48/23/17/527482317.db2.gz	OTWQXQZIBFTTHS-KRWDZBQOSA-N	0	0	470.485	3.516	50	30		JHEARN
Cc1nn(-c2ccccc2)c2sc(C(=O)OCc3nc4ccccc4c(=O)n3CC#N)cc12	ZINC000009585774	527557950	/nfs/dbraw/zinc/55/79/50/527557950.db2.gz	WKDYIMDUFZVILY-UHFFFAOYSA-N	0	0	455.499	3.986	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(OC)c2OC)cc1	ZINC000096321737	535696630	/nfs/dbraw/zinc/69/66/30/535696630.db2.gz	UPMPEUVYSWNZJM-QHCPKHFHSA-N	0	0	491.544	3.968	50	30		JHEARN
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)ccc1O	ZINC000102559315	536884150	/nfs/dbraw/zinc/88/41/50/536884150.db2.gz	VMCNWWNNKMFFSX-IUKMQXEJSA-N	0	0	487.508	3.836	50	30		JHEARN
COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cc(OC)ccc2OC)c1	ZINC000102714466	537073979	/nfs/dbraw/zinc/07/39/79/537073979.db2.gz	GWZYUDMIRXCKNX-MRJHHRETSA-N	0	0	450.447	3.635	50	30		JHEARN
N#Cc1c2c(sc1NC(=O)Cn1cc(I)c([N+](=O)[O-])n1)CCCCCC2	ZINC000000668749	553744267	/nfs/dbraw/zinc/74/42/67/553744267.db2.gz	YMQROLZASGNFPK-UHFFFAOYSA-N	0	0	485.307	3.627	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1OC	ZINC000000702692	553761332	/nfs/dbraw/zinc/76/13/32/553761332.db2.gz	AKKCHXHQMSANAZ-PGRDOPGGSA-N	0	0	455.482	3.990	50	30		JHEARN
COc1ccc2ccccc2c1[C@@H]1C(C(C)=O)=C(C)N=c2sc(=Cc3cccc(O)c3)c(=O)n21	ZINC000000708472	553765144	/nfs/dbraw/zinc/76/51/44/553765144.db2.gz	XCPRMXDOFKHCJC-GLSAMTQTSA-N	0	0	470.550	3.692	50	30		JHEARN
C=CCn1c(CC(=O)Nc2cccc(OC)c2)nnc1SCC(=O)Nc1cccc(F)c1	ZINC000001074825	553904266	/nfs/dbraw/zinc/90/42/66/553904266.db2.gz	AGMNONQUXXWKLN-UHFFFAOYSA-N	0	0	455.515	3.524	50	30		JHEARN
COc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)c1OC	ZINC000001155097	553918755	/nfs/dbraw/zinc/91/87/55/553918755.db2.gz	WEBXAQHAQRGVKL-IBGZPJMESA-N	0	0	453.520	3.630	50	30		JHEARN
CCOc1cc(/C=C2\N=C(SC)SC2=O)cc(I)c1OC(C)=O	ZINC000001171594	553922934	/nfs/dbraw/zinc/92/29/34/553922934.db2.gz	DEBYJJYRYJXDED-WDZFZDKYSA-N	0	0	463.318	3.949	50	30		JHEARN
COc1ccc(CCNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCCCC2)cc1OC	ZINC000002216988	554098588	/nfs/dbraw/zinc/09/85/88/554098588.db2.gz	JOBZSTFDHHSKPG-IBGZPJMESA-N	0	0	459.550	3.603	50	30		JHEARN
Nc1c(C(=O)NCc2ccc(F)cc2)c2nc3ccccc3nc2n1/N=C/c1cccc(O)c1	ZINC000002249700	554113904	/nfs/dbraw/zinc/11/39/04/554113904.db2.gz	TVYPCVCIGVREMO-IPPBACCNSA-N	0	0	454.465	3.824	50	30		JHEARN
CC1(C)CC2=C(C(=O)C1)[C@@](NC(=O)c1ccccc1F)(C(F)(F)F)C(=O)N2C[C@H]1CCCO1	ZINC000002265800	554124976	/nfs/dbraw/zinc/12/49/76/554124976.db2.gz	NIKYPVXSYUEWCJ-DMZKTXOQSA-N	0	0	468.447	3.521	50	30		JHEARN
CCOC(=O)/C(=N/Nc1ccc(Br)cc1)Sc1nnnn1-c1ccc(C)cc1	ZINC000002304879	554141443	/nfs/dbraw/zinc/14/14/43/554141443.db2.gz	NYFCVVHPEKWULW-PGMHBOJBSA-N	0	0	461.345	3.814	50	30		JHEARN
CCOC(=O)[C@](O)(c1ccc(N(C)C(=O)c2c(F)c(F)c(F)c(F)c2F)cc1)C(F)(F)F	ZINC000002333903	554152851	/nfs/dbraw/zinc/15/28/51/554152851.db2.gz	WYXJTJDFCMNTBC-GOSISDBHSA-N	0	0	471.300	3.972	50	30		JHEARN
O=C(Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1)c1ccccc1Br	ZINC000002619462	554244188	/nfs/dbraw/zinc/24/41/88/554244188.db2.gz	DBJZDHGCODXARF-UHFFFAOYSA-N	0	0	450.358	3.952	50	30		JHEARN
Cc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2C)cc1	ZINC000002840402	554372233	/nfs/dbraw/zinc/37/22/33/554372233.db2.gz	DRAMEHNGGBNUCT-UHFFFAOYSA-N	0	0	480.619	3.596	50	30		JHEARN
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C)c(C)c1	ZINC000002849152	554377293	/nfs/dbraw/zinc/37/72/93/554377293.db2.gz	YFWRRJKZNVOZQH-UHFFFAOYSA-N	0	0	465.579	3.750	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)c(OC)c2)cc1	ZINC000006089795	554504139	/nfs/dbraw/zinc/50/41/39/554504139.db2.gz	CLRZAQHIKBCEGD-QHCPKHFHSA-N	0	0	460.486	3.973	50	30		JHEARN
CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1ccc(OCC)cc1	ZINC000006155988	554513067	/nfs/dbraw/zinc/51/30/67/554513067.db2.gz	APWCQYHXHRJKKH-GMAHTHKFSA-N	0	0	457.548	3.776	50	30		JHEARN
O=S(=O)(N1CCN(c2ccc(F)cc2)CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000008386453	554569420	/nfs/dbraw/zinc/56/94/20/554569420.db2.gz	CYFNWXOMMHAONL-UHFFFAOYSA-N	0	0	462.309	3.703	50	30		JHEARN
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)c1ccccc1	ZINC000008789116	554681165	/nfs/dbraw/zinc/68/11/65/554681165.db2.gz	XHRJCMVVIQIIGO-YGZHYJPASA-N	0	0	466.574	3.646	50	30	biogenic,in-vitro	JHEARN
Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1	ZINC000008817725	554700917	/nfs/dbraw/zinc/70/09/17/554700917.db2.gz	GGFPSWPBMNGWFX-HSZRJFAPSA-N	0	0	494.979	3.597	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(Cl)c2)cc1Cl	ZINC000008817799	554700968	/nfs/dbraw/zinc/70/09/68/554700968.db2.gz	MJXCMJUCFVBSMQ-OAQYLSRUSA-N	0	0	491.371	3.913	50	30		JHEARN
COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cc(OC)ccc2OC)c1	ZINC000008818169	554701680	/nfs/dbraw/zinc/70/16/80/554701680.db2.gz	IGENABHHQPWGFQ-HSZRJFAPSA-N	0	0	460.486	3.886	50	30		JHEARN
Cc1nc2c(C)cccn2c1C(=O)C1C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(Cl)c1	ZINC000008826990	554716836	/nfs/dbraw/zinc/71/68/36/554716836.db2.gz	CLGSLHAWAIAXBS-JOCHJYFZSA-N	0	0	494.979	3.515	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Br)c3)c(=O)n2[C@@H]1c1ccccc1	ZINC000008834765	554732826	/nfs/dbraw/zinc/73/28/26/554732826.db2.gz	XFNPDSBOCFHJMN-CKNGIZQFSA-N	0	0	495.398	3.727	50	30		JHEARN
C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	ZINC000008838131	554739559	/nfs/dbraw/zinc/73/95/59/554739559.db2.gz	SLUZMANFGYNWBT-VWLOTQADSA-N	0	0	492.572	3.561	50	30		JHEARN
CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000008857804	554754580	/nfs/dbraw/zinc/75/45/80/554754580.db2.gz	NAPSKZVCSDPLAE-XMMPIXPASA-N	0	0	464.562	3.774	50	30		JHEARN
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2F)cc1	ZINC000008858481	554755592	/nfs/dbraw/zinc/75/55/92/554755592.db2.gz	AQNSVOWQEBSBHE-QHCPKHFHSA-N	0	0	468.525	3.525	50	30		JHEARN
C=CCn1c(S[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)nnc1[C@@H]1COc2ccccc2O1	ZINC000008862496	554760700	/nfs/dbraw/zinc/76/07/00/554760700.db2.gz	FSFBLGZXOLEGGA-VFNWGFHPSA-N	0	0	480.546	3.502	50	30		JHEARN
C=CCn1cc(C(=O)N2CCCCCC2)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21	ZINC000008877757	554773102	/nfs/dbraw/zinc/77/31/02/554773102.db2.gz	LFPHYTNGWCFBIT-UHFFFAOYSA-N	0	0	471.623	3.768	50	30		JHEARN
O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1	ZINC000008892726	554781015	/nfs/dbraw/zinc/78/10/15/554781015.db2.gz	XAYHVSDLBHKQJE-JOCHJYFZSA-N	0	0	466.921	3.997	50	30		JHEARN
Cc1cccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2c2cccc(Br)c2)c1	ZINC000008954936	554836590	/nfs/dbraw/zinc/83/65/90/554836590.db2.gz	JTXKHDHVKXZCIO-WFJJUKAGSA-N	0	0	465.394	3.673	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1	ZINC000008996681	554857585	/nfs/dbraw/zinc/85/75/85/554857585.db2.gz	HNVWTDAWLNTUMH-NXLSWJSLSA-N	0	0	478.589	3.747	50	30		JHEARN
CCCCCn1c2nc3ccccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccccc1OCC	ZINC000009185517	554958063	/nfs/dbraw/zinc/95/80/63/554958063.db2.gz	YVJKERYFSQBVBO-BYNJWEBRSA-N	0	0	455.518	3.851	50	30		JHEARN
C[C@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)N[C@@H](c2ccccc2)c2ccc(Cl)cc2)C1=O	ZINC000009222567	554991813	/nfs/dbraw/zinc/99/18/13/554991813.db2.gz	OYAGWMOUMIBEKH-JYFHCDHNSA-N	0	0	472.932	3.884	50	30		JHEARN
Cc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1C	ZINC000009262524	555037321	/nfs/dbraw/zinc/03/73/21/555037321.db2.gz	SRVHXURJRGZGOM-UHFFFAOYSA-N	0	0	480.619	3.848	50	30		JHEARN
C[C@H]1CCc2c(C#N)c(NC(=O)CN3C(=O)N[C@@](C)(CCc4ccccc4)C3=O)sc2C1	ZINC000013141445	555338902	/nfs/dbraw/zinc/33/89/02/555338902.db2.gz	OUQIMXFJXUINCO-OWJWWREXSA-N	0	0	450.564	3.626	50	30		JHEARN
Cc1c(C)n(Cc2ccco2)c(NC(=O)CSc2nnnn2-c2c(C)cccc2C)c1C#N	ZINC000009548967	555346297	/nfs/dbraw/zinc/34/62/97/555346297.db2.gz	DQHVUZUZYVKAJU-UHFFFAOYSA-N	0	0	461.551	3.941	50	30		JHEARN
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N\S(=O)(=O)c1ccccc1	ZINC000013150266	555355315	/nfs/dbraw/zinc/35/53/15/555355315.db2.gz	BIVFPLDPSWNIAH-DVCONVQISA-N	0	0	463.968	3.544	50	30		JHEARN
N#Cc1ccc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1	ZINC000009664763	555374617	/nfs/dbraw/zinc/37/46/17/555374617.db2.gz	XNQFTACMXUTACF-UHFFFAOYSA-N	0	0	475.954	3.572	50	30		JHEARN
Cc1ccccc1-n1c(SCC(=O)Nc2sc3c(c2C#N)CCC3)nnc1N1CCOCC1	ZINC000009608555	555435977	/nfs/dbraw/zinc/43/59/77/555435977.db2.gz	NRLMIMQKKWVYBY-UHFFFAOYSA-N	0	0	480.619	3.565	50	30		JHEARN
CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1	ZINC000013534991	555488293	/nfs/dbraw/zinc/48/82/93/555488293.db2.gz	XIHQIEWJLULQBV-HSZRJFAPSA-N	0	0	468.525	3.523	50	30		JHEARN
Cc1cccc(NC(=O)CN2c3ccccc3C(=NNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C2=O)c1	ZINC000013550245	555491257	/nfs/dbraw/zinc/49/12/57/555491257.db2.gz	GXMQQUIWWZKUMQ-XTCLZLMSSA-N	0	0	474.433	3.613	50	30		JHEARN
COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)c1	ZINC000013570420	555508885	/nfs/dbraw/zinc/50/88/85/555508885.db2.gz	ZIZKKXIZPUEVOS-HSZRJFAPSA-N	0	0	458.470	3.640	50	30		JHEARN
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccc(F)c1	ZINC000013733634	555605123	/nfs/dbraw/zinc/60/51/23/555605123.db2.gz	SWFVFLMYHSXXPX-NRFANRHFSA-N	0	0	453.445	3.839	50	30		JHEARN
CCOc1ccc(/C=c2/s/c(=C(\C#N)C(=O)N[C@@H](C)c3ccccc3)n(-c3ccccc3)c2=O)cc1	ZINC000013806177	555623825	/nfs/dbraw/zinc/62/38/25/555623825.db2.gz	XXOCMRUCIZRFLB-MWIPLEBISA-N	0	0	495.604	3.678	50	30		JHEARN
CCc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000020064616	555624842	/nfs/dbraw/zinc/62/48/42/555624842.db2.gz	LARYXHZGUCNYOU-JOCHJYFZSA-N	0	0	454.954	3.813	50	30		JHEARN
CC(C)c1ccc(NC(=O)/C(C#N)=c2/s/c(=C/c3ccncc3)c(=O)n2-c2ccccc2)cc1	ZINC000013811550	555628573	/nfs/dbraw/zinc/62/85/73/555628573.db2.gz	QFMNMAOXOVVTLB-SVOCCOSCSA-N	0	0	466.566	3.559	50	30		JHEARN
C[C@@H](Sc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2)C(=O)Nc1ccccc1	ZINC000020080826	555629775	/nfs/dbraw/zinc/62/97/75/555629775.db2.gz	CIWSPXZOMFTVGR-MRXNPFEDSA-N	0	0	452.580	3.760	50	30		JHEARN
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1	ZINC000013855783	555634450	/nfs/dbraw/zinc/63/44/50/555634450.db2.gz	FKRACDLBJRVZIO-UHFFFAOYSA-N	0	0	455.580	3.728	50	30		JHEARN
Cc1c(C=NN=c2nc(N3CCCC3)[nH]c(N3CCCC3)n2)c(Cl)nn1-c1ccccc1	ZINC000013893182	555641183	/nfs/dbraw/zinc/64/11/83/555641183.db2.gz	MCIFIAZDPUEPAS-BUVRLJJBSA-N	0	0	451.966	3.666	50	30		JHEARN
C#CCN1c2ccc(Br)cc2[C@](O)(CC(=O)c2ccc(Br)cc2)C1=O	ZINC000013898033	555644927	/nfs/dbraw/zinc/64/49/27/555644927.db2.gz	NZOGZTJIRJYUSA-LJQANCHMSA-N	0	0	463.125	3.652	50	30		JHEARN
CCOc1cc(C(=O)CCC(=O)OCC(=O)Nc2sc3c(c2C#N)CCCC3)ccc1O	ZINC000014075997	555680130	/nfs/dbraw/zinc/68/01/30/555680130.db2.gz	UFZQAFGENMJHDN-UHFFFAOYSA-N	0	0	456.520	3.748	50	30		JHEARN
Cc1ccc(NC(=S)N/N=C/c2cn(C)c3ccc(S(=O)(=O)N4CCCCC4)cc23)cc1	ZINC000020183309	555690169	/nfs/dbraw/zinc/69/01/69/555690169.db2.gz	FKCJZJUTFXAXSQ-BUVRLJJBSA-N	0	0	469.636	3.982	50	30		JHEARN
COc1cn(-c2ccccc2)nc1C(=O)OCC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccccc1	ZINC000010376631	555700938	/nfs/dbraw/zinc/70/09/38/555700938.db2.gz	VIHFXEOAUOEYNP-UHFFFAOYSA-N	0	0	469.501	3.956	50	30		JHEARN
C[C@H](OC(=O)c1ccc(C#N)cc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl	ZINC000010807832	555741500	/nfs/dbraw/zinc/74/15/00/555741500.db2.gz	NVZNJVHGSUZBTL-HNNXBMFYSA-N	0	0	475.954	3.570	50	30		JHEARN
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000020264849	555747287	/nfs/dbraw/zinc/74/72/87/555747287.db2.gz	HSKLSWUEWYALRQ-HSZRJFAPSA-N	0	0	468.525	3.525	50	30		JHEARN
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N2CC=C(c3c[nH]c4ccccc43)CC2)CC1	ZINC000011075323	555757933	/nfs/dbraw/zinc/75/79/33/555757933.db2.gz	BSCXQZVWIBQLIY-UHFFFAOYSA-N	0	0	474.586	3.756	50	30		JHEARN
COc1ccc(/C=N/OCc2nc3c4c5c(sc4ncn3n2)CN(C(C)C)CC5)cc1OC	ZINC000020327239	555773613	/nfs/dbraw/zinc/77/36/13/555773613.db2.gz	AUKHIEKQNRQWBH-KIBLKLHPSA-N	0	0	466.567	3.673	50	30		JHEARN
Cc1ccc(C(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)cc1NC1=N[C@@H]2CS(=O)(=O)C[C@@H]2S1	ZINC000020354825	555781700	/nfs/dbraw/zinc/78/17/00/555781700.db2.gz	VCFUKUKSFQCMKA-VWCZTBKVSA-N	0	0	487.691	3.819	50	30		JHEARN
CCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3CCN(c4ccccc4)CC3)o2)cc1	ZINC000012421043	555978227	/nfs/dbraw/zinc/97/82/27/555978227.db2.gz	RGQUDKZVUPTSCT-UHFFFAOYSA-N	0	0	465.579	3.570	50	30		JHEARN
Cc1cc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c(C)n1-c1ccccc1	ZINC000015759994	555985547	/nfs/dbraw/zinc/98/55/47/555985547.db2.gz	IZEGXVAULRNIRC-OUKQBFOZSA-N	0	0	474.586	3.512	50	30		JHEARN
COc1ccc(-c2noc(CCCCCNC(=O)CCc3c(C)nn(CCC#N)c3C)n2)cc1	ZINC000022955636	555993475	/nfs/dbraw/zinc/99/34/75/555993475.db2.gz	VGOWFFUZGDXZKX-UHFFFAOYSA-N	0	0	464.570	3.934	50	30		JHEARN
N#Cc1ccccc1[C@@](C(N)=O)(c1ccccc1)[C@](C(N)=O)(c1ccccc1)c1ccccc1C#N	ZINC000015800158	556008426	/nfs/dbraw/zinc/00/84/26/556008426.db2.gz	SYCBCLBXXVTPSZ-LOYHVIPDSA-N	0	0	470.532	3.673	50	30		JHEARN
C=CCOc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3CCCC)n2Cc2ccccc2OC)cc1	ZINC000012539519	556012760	/nfs/dbraw/zinc/01/27/60/556012760.db2.gz	WMNVULMJLGBMAC-UHFFFAOYSA-N	0	0	460.534	3.975	50	30		JHEARN
C[C@H]1Cc2cc(C3=NN/C(=N\c4cccc(Br)c4)SC3)ccc2N1S(C)(=O)=O	ZINC000012555026	556040084	/nfs/dbraw/zinc/04/00/84/556040084.db2.gz	PHUVQPSCAWPGSH-LBPRGKRZSA-N	0	0	479.425	3.888	50	30		JHEARN
N#Cc1ccc(S(=O)(=O)N2CCN(c3nccc(-c4cccc(C(F)(F)F)c4)n3)CC2)cc1	ZINC000023450811	556065298	/nfs/dbraw/zinc/06/52/98/556065298.db2.gz	HRMRQURQNXSNSV-UHFFFAOYSA-N	0	0	473.480	3.545	50	30		JHEARN
N#Cc1ccc(CN2CCN(C(=O)CSc3nnc(-c4cccnc4)n3-c3ccccc3)CC2)cc1	ZINC000023983946	556112147	/nfs/dbraw/zinc/11/21/47/556112147.db2.gz	AXFIBKGHCZRUDB-UHFFFAOYSA-N	0	0	495.612	3.637	50	30		JHEARN
C=CCn1c(SCC(=O)c2cc(C)n(-c3ccccc3)c2C)nnc1[C@@H]1CCS(=O)(=O)C1	ZINC000012784556	556112264	/nfs/dbraw/zinc/11/22/64/556112264.db2.gz	CNYXCLGEVHEBPS-GOSISDBHSA-N	0	0	470.620	3.749	50	30		JHEARN
C=CCn1c(SCC(=O)N2CCN(Cc3cccc(C)c3)CC2)nnc1-c1ccc(OC)cc1	ZINC000012783753	556112299	/nfs/dbraw/zinc/11/22/99/556112299.db2.gz	RKNNOQUDBVYOSG-UHFFFAOYSA-N	0	0	477.634	3.885	50	30		JHEARN
COc1ccc(C=NNC(=N)SCc2c(Br)c(=O)n(-c3ccccc3)n2C)cc1	ZINC000012955689	556161633	/nfs/dbraw/zinc/16/16/33/556161633.db2.gz	NNANHWGDTKOXKJ-FSJBWODESA-N	0	0	474.384	3.529	50	30		JHEARN
C=CCn1cc2c(=O)n(-c3ccccc3)nc-2c(C(=O)N2CCN(c3ccccc3Cl)CC2)c1	ZINC000016890327	556170902	/nfs/dbraw/zinc/17/09/02/556170902.db2.gz	NBWILSCEJZSPNQ-UHFFFAOYSA-N	0	0	473.964	3.941	50	30		JHEARN
CC(C)(C)c1ccc(-c2ccnc3nc(N4CCN(C(=O)c5ccc(C#N)cc5)CC4)nn32)cc1	ZINC000025144599	556183125	/nfs/dbraw/zinc/18/31/25/556183125.db2.gz	LIUSPNWRRZSRRA-UHFFFAOYSA-N	0	0	465.561	3.923	50	30		JHEARN
Cc1c(C)n(C2CCCCC2)c(NC(=O)COC(=O)C[C@H]2Oc3ccccc3NC2=O)c1C#N	ZINC000025798081	556236889	/nfs/dbraw/zinc/23/68/89/556236889.db2.gz	QYNQQMKDKYHNEY-OAQYLSRUSA-N	0	0	464.522	3.753	50	30		JHEARN
C=CCn1c(Cc2csc(NC(=O)[C@H]3CC(=O)N(c4ccccc4OCC)C3)n2)n[nH]c1=S	ZINC000026042981	556240301	/nfs/dbraw/zinc/24/03/01/556240301.db2.gz	UUIJBKHYYMEWBV-AWEZNQCLSA-N	0	0	484.607	3.564	50	30		JHEARN
Cc1cc(C(=O)COC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)c(C)n1Cc1ccc(F)cc1	ZINC000017224177	556242913	/nfs/dbraw/zinc/24/29/13/556242913.db2.gz	VOZUQZCGEUVSTR-UHFFFAOYSA-N	0	0	463.509	3.828	50	30		JHEARN
COc1ccccc1-n1c(S[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)nnc1N1CCCCC1	ZINC000026614123	556258045	/nfs/dbraw/zinc/25/80/45/556258045.db2.gz	DPGHDDAKOZMKKO-SBUREZEXSA-N	0	0	456.616	3.801	50	30		JHEARN
CC(=O)NC12C[C@@H]3C[C@H](C1)CC(C(=O)OCC(=O)Nc1sc4c(c1C#N)CCCCC4)(C3)C2	ZINC000017889541	556270051	/nfs/dbraw/zinc/27/00/51/556270051.db2.gz	QBNOJVZAXVJFLJ-PHBHNISSSA-N	0	0	469.607	3.845	50	30		JHEARN
C=CCn1c(SCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)nnc1-c1ccoc1C	ZINC000027129223	556274344	/nfs/dbraw/zinc/27/43/44/556274344.db2.gz	YEQYQQGQIHIMFY-JXMROGBWSA-N	0	0	463.607	3.982	50	30		JHEARN
CN(C)c1ccc(NC(=O)CSC(=NC#N)SCC(=O)Nc2ccc(N(C)C)cc2)cc1	ZINC000027439343	556278376	/nfs/dbraw/zinc/27/83/76/556278376.db2.gz	WAWVITKBQYYQBD-UHFFFAOYSA-N	0	0	470.624	3.699	50	30		JHEARN
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1	ZINC000027533317	556293127	/nfs/dbraw/zinc/29/31/27/556293127.db2.gz	RZXRPVXXOOKPKE-OPAMFIHVSA-N	0	0	479.529	3.960	50	30		JHEARN
COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3cccc(OC)c3OC)C2)cc1OC	ZINC000018198085	556304664	/nfs/dbraw/zinc/30/46/64/556304664.db2.gz	SGPLOIKDBJFIDX-WNSKOXEYSA-N	0	0	462.506	3.728	50	30		JHEARN
COc1ccc(C=NNS(=O)(=O)c2ccc(C)cc2)cc1COc1ccccc1[N+](=O)[O-]	ZINC000013108674	556306152	/nfs/dbraw/zinc/30/61/52/556306152.db2.gz	KUFWUPARUJQZGE-UHFFFAOYSA-N	0	0	455.492	3.803	50	30	aggregator	JHEARN
Cc1c(C#N)c(=O)n(C)c(N2C[C@@H](C)O[C@@H](C)C2)c1/C=C1\SC(=S)N(Cc2ccccc2)C1=O	ZINC000018228587	556313136	/nfs/dbraw/zinc/31/31/36/556313136.db2.gz	QMKZCWIQVHSOGF-FTGDVKAGSA-N	0	0	494.642	3.580	50	30		JHEARN
C[C@@H](Sc1ccc(S(=O)(=O)N(C)C)cn1)C(=O)Nc1sc2c(c1C#N)CCCCC2	ZINC000018533853	556322563	/nfs/dbraw/zinc/32/25/63/556322563.db2.gz	UZYOGDPBJIGKGZ-CYBMUJFWSA-N	0	0	464.638	3.653	50	30		JHEARN
COc1ccccc1NC(=S)N/N=C\c1cn(C)c2ccc(S(=O)(=O)N3CCCCC3)cc12	ZINC000013136265	556366953	/nfs/dbraw/zinc/36/69/53/556366953.db2.gz	CIFDXSAYRDRSGU-IWIPYMOSSA-N	0	0	485.635	3.682	50	30		JHEARN
CSc1nc(NCCc2ccc(S(N)(=O)=O)cc2)c(C#N)c(-c2ccc(Cl)cc2)n1	ZINC000019820552	556390003	/nfs/dbraw/zinc/39/00/03/556390003.db2.gz	RBMPVDSFDDLZGZ-UHFFFAOYSA-N	0	0	459.984	3.693	50	30		JHEARN
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)C2=C(CC(C)(C)CC2=O)N1	ZINC000019830741	556397708	/nfs/dbraw/zinc/39/77/08/556397708.db2.gz	GKJAAXSCIOUHHG-FPTDNZKUSA-N	0	0	484.505	3.650	50	30	biogenic	JHEARN
COc1ccc(S(=O)(=O)N/N=C\c2ccc(OC)c(OCc3ccccc3C)c2)c(OC)c1	ZINC000032577073	556445598	/nfs/dbraw/zinc/44/55/98/556445598.db2.gz	NZKONVFUNFVQIX-MYYYXRDXSA-N	0	0	470.547	3.912	50	30		JHEARN
C[C@@H](NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)NCCSCc1ccccc1C#N	ZINC000032736779	556478003	/nfs/dbraw/zinc/47/80/03/556478003.db2.gz	LQJZZMHPJYXWBJ-CYBMUJFWSA-N	0	0	472.419	3.581	50	30		JHEARN
N#Cc1nc(-c2ccco2)oc1N1CCN(CC(=O)Nc2cccc(Br)c2)CC1	ZINC000032777899	556492700	/nfs/dbraw/zinc/49/27/00/556492700.db2.gz	DKOPSQSQTBCVDD-UHFFFAOYSA-N	0	0	456.300	3.979	50	30		JHEARN
O=C(c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)N1NC(C(F)F)=C[C@@]1(O)C(F)F	ZINC000008454831	569591406	/nfs/dbraw/zinc/59/14/06/569591406.db2.gz	RSLXNIDXDGDXIB-GOSISDBHSA-N	0	0	475.324	3.836	50	30		JHEARN
C=CCOc1ccc(CN=Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1OCC	ZINC000008695533	569593609	/nfs/dbraw/zinc/59/36/09/569593609.db2.gz	QXLLNZWKRYGBLV-NLRVBDNBSA-N	0	0	475.553	3.861	50	30		JHEARN
CCn1nc(C)c(CNC(=NC(=O)c2ccc(OC)c(OC)c2)Nc2cccc(OC)c2)c1C	ZINC000032971718	569603948	/nfs/dbraw/zinc/60/39/48/569603948.db2.gz	YJGJIXIBDFJEPC-UHFFFAOYSA-N	0	0	465.554	3.944	50	30		JHEARN
COc1cc(C(=O)N=C(NCc2c(C)nn(C)c2C)Nc2ccc(C)cc2)cc(OC)c1OC	ZINC000032972713	569604476	/nfs/dbraw/zinc/60/44/76/569604476.db2.gz	IIPWWWLRXTYZBQ-UHFFFAOYSA-N	0	0	465.554	3.769	50	30		JHEARN
COC(=O)c1cccc(NC(=NC(=O)c2ccc(F)c(F)c2)NCCc2c(C)nn(C)c2C)c1	ZINC000032973660	569605024	/nfs/dbraw/zinc/60/50/24/569605024.db2.gz	RFQHJFPMMYRUMB-UHFFFAOYSA-N	0	0	469.492	3.542	50	30		JHEARN
C=CCc1cc(C(=O)N2CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)cc(OC)c1OC	ZINC000062281937	569610555	/nfs/dbraw/zinc/61/05/55/569610555.db2.gz	BXQNFJSUBOGLAN-UHFFFAOYSA-N	0	0	491.510	3.848	50	30		JHEARN
CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C(O)C3CC3)[C@@H]2c2cc(OC)c3c(c2)OCCO3)cc1	ZINC000062621085	569613474	/nfs/dbraw/zinc/61/34/74/569613474.db2.gz	ZZYAAOLSSGDOGV-NRFANRHFSA-N	0	0	479.485	3.522	50	30		JHEARN
C=CCN(CC=C)C(=O)Cn1c2nc(-c3ccccc3)nn2c(=O)c(Cc2ccccc2)c1C	ZINC000033324757	569623616	/nfs/dbraw/zinc/62/36/16/569623616.db2.gz	KHYIBBLCUIKQAT-UHFFFAOYSA-N	0	0	453.546	3.658	50	30		JHEARN
C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CC(=O)Nc2ccc(Br)cc2)c1C	ZINC000064813530	569631951	/nfs/dbraw/zinc/63/19/51/569631951.db2.gz	SWCUPBFLBZVMMC-UHFFFAOYSA-N	0	0	478.350	3.996	50	30		JHEARN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)cc1	ZINC000034876466	569668600	/nfs/dbraw/zinc/66/86/00/569668600.db2.gz	VBOODRDWLXTKFU-VMRPVKRXSA-N	0	0	457.592	3.904	50	30		JHEARN
C=C1CO[C@@H]2[C@@H](NC(=O)c3ccc(C)cc3)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1	ZINC000034875596	569668617	/nfs/dbraw/zinc/66/86/17/569668617.db2.gz	AOHGUDVDPXLJEP-VYKTZEHYSA-N	0	0	482.536	3.550	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2nc(N(CC)CC)sc2c1=O	ZINC000065320056	569674407	/nfs/dbraw/zinc/67/44/07/569674407.db2.gz	KPUMFCFERUEAME-UHFFFAOYSA-N	0	0	459.597	3.625	50	30		JHEARN
Cc1c(C)n(Cc2ccco2)c(NC(=O)CN2CCN(C(=O)c3ccccc3Cl)CC2)c1C#N	ZINC000035388278	569687025	/nfs/dbraw/zinc/68/70/25/569687025.db2.gz	FPGXRIDJFIJFBQ-UHFFFAOYSA-N	0	0	479.968	3.668	50	30		JHEARN
COc1ccc(Cl)cc1NC(=O)N1CCN(c2ccc(=O)n(-c3ccc(C)c(C)c3)n2)CC1	ZINC000082087977	569708143	/nfs/dbraw/zinc/70/81/43/569708143.db2.gz	VBGBSJXCHWLAJE-UHFFFAOYSA-N	0	0	467.957	3.879	50	30		JHEARN
C#CCOc1ccc([C@H]2CC(=O)Nc3nc(SCc4ccccc4C)[nH]c(=O)c32)cc1OC	ZINC000086056996	569717020	/nfs/dbraw/zinc/71/70/20/569717020.db2.gz	OPWGTDQDZSFRAQ-GOSISDBHSA-N	0	0	461.543	3.865	50	30		JHEARN
COc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1OC	ZINC000096024112	569732003	/nfs/dbraw/zinc/73/20/03/569732003.db2.gz	QKZYMEWCAFIEDE-QFIPXVFZSA-N	0	0	461.518	3.877	50	30		JHEARN
COc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1OC	ZINC000096024111	569732032	/nfs/dbraw/zinc/73/20/32/569732032.db2.gz	QKZYMEWCAFIEDE-JOCHJYFZSA-N	0	0	461.518	3.877	50	30		JHEARN
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccc(F)c1	ZINC000096101589	569732639	/nfs/dbraw/zinc/73/26/39/569732639.db2.gz	SWFVFLMYHSXXPX-OAQYLSRUSA-N	0	0	453.445	3.839	50	30		JHEARN
COc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2ccncc2)c(OC)c2c1OCO2	ZINC000096335803	569740171	/nfs/dbraw/zinc/74/01/71/569740171.db2.gz	ZBWUDTUMWJKPLY-SFHVURJKSA-N	0	0	480.498	3.668	50	30		JHEARN
CCCCCCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2NCCO)SC1=S	ZINC000097946667	569746786	/nfs/dbraw/zinc/74/67/86/569746786.db2.gz	GNJRTLWIHFQVSM-ICFOKQHNSA-N	0	0	460.625	3.660	50	30		JHEARN
CCCCCCCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2NCCO)SC1=S	ZINC000097946615	569746795	/nfs/dbraw/zinc/74/67/95/569746795.db2.gz	MMAWTSKFEXPWCJ-JXAWBTAJSA-N	0	0	474.652	3.969	50	30		JHEARN
CCCCCCCCCn1c(N=NCc2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000098006765	569749419	/nfs/dbraw/zinc/74/94/19/569749419.db2.gz	YHVXTEJXYKGENK-HZHRSRAPSA-N	0	0	455.519	3.528	50	30		JHEARN
CN1C(=O)C[C@H](C(=O)Nc2ccc(I)cc2)S/C1=N/c1ccccc1	ZINC000100264115	569756539	/nfs/dbraw/zinc/75/65/39/569756539.db2.gz	YLBPEXWALZZMEQ-GALDBLJUSA-N	0	0	465.316	3.881	50	30		JHEARN
C=CCN1C(=O)/C(=C/c2ccco2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1	ZINC000100974036	569778312	/nfs/dbraw/zinc/77/83/12/569778312.db2.gz	IVZVJXZVIQUGOO-WGGXDPCSSA-N	0	0	453.339	3.889	50	30		JHEARN
C#CCn1c2c(ccc(Cl)c2Cl)s/c1=N\C(=O)c1ccc(S(=O)(=O)N(C)C)cc1	ZINC000100893746	569774547	/nfs/dbraw/zinc/77/45/47/569774547.db2.gz	KBZNCCVJVKIPJS-QOCHGBHMSA-N	0	0	468.387	3.634	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NC[C@H]3CCCO3)N2[C@@H]1c1cccc(C)c1	ZINC000100937616	569776661	/nfs/dbraw/zinc/77/66/61/569776661.db2.gz	TYNRQQBRAXAERY-NFBKMPQASA-N	0	0	467.591	3.984	50	30		JHEARN
C[C@@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCc1cn2ccccc2c1C#N	ZINC000040040014	569814604	/nfs/dbraw/zinc/81/46/04/569814604.db2.gz	SHKZBJRDHYNONC-GFCCVEGCSA-N	0	0	452.319	3.528	50	30		JHEARN
CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCOC)c1	ZINC000102928637	569827348	/nfs/dbraw/zinc/82/73/48/569827348.db2.gz	UHCQXMXNRLBZGV-XTNNDJGYSA-N	0	0	451.519	3.867	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1C	ZINC000102931843	569828608	/nfs/dbraw/zinc/82/86/08/569828608.db2.gz	ZUCYJXURIUTWGU-MOBKVPTQSA-N	0	0	459.458	3.929	50	30		JHEARN
COc1ccc(NC(=NC(=O)c2ccc(C)c(NC(C)=O)c2)NC[C@H]2CCCO2)cc1Cl	ZINC000046131433	569844841	/nfs/dbraw/zinc/84/48/41/569844841.db2.gz	SAKUEIURPBTPFM-GOSISDBHSA-N	0	0	458.946	3.992	50	30		JHEARN
O=C(N=C(NCCN1CCOCC1)Nc1cccc(Br)c1)c1ccc(C(F)(F)F)cc1	ZINC000046135104	569845124	/nfs/dbraw/zinc/84/51/24/569845124.db2.gz	YFQCCIBTAGVBAJ-UHFFFAOYSA-N	0	0	499.331	3.998	50	30		JHEARN
N#Cc1c(N)nc(S[C@@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c(C#N)c1C1CC1	ZINC000113561888	569861914	/nfs/dbraw/zinc/86/19/14/569861914.db2.gz	FYBPZTLDYJRGCZ-OAHLLOKOSA-N	0	0	457.437	3.728	50	30		JHEARN
CC1(C)OC(=O)C([C@H]2C(=O)C(Br)=C[C@@H]2Nc2ccc(OC(F)(F)F)cc2)C(=O)O1	ZINC000135661350	569864412	/nfs/dbraw/zinc/86/44/12/569864412.db2.gz	CWGSFSCTIVESMO-RYUDHWBXSA-N	0	0	478.217	3.923	50	30		JHEARN
C=CCC[C@H](O)CN(CCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1	ZINC000169677936	569868972	/nfs/dbraw/zinc/86/89/72/569868972.db2.gz	BZRRATGVARTWAK-URXFXBBRSA-N	0	0	472.651	3.837	50	30		JHEARN
Cc1ccccc1NC(=O)C(O)=CC(=O)c1cccc(NC2=CC(=O)C(=O)c3ccccc32)c1	ZINC000198725692	569873931	/nfs/dbraw/zinc/87/39/31/569873931.db2.gz	WHFRTIGGBDZSGE-UHFFFAOYSA-N	0	0	452.466	3.994	50	30		JHEARN
C=CCC[C@H](O)CN(CCOC)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1	ZINC000245280830	570062133	/nfs/dbraw/zinc/06/21/33/570062133.db2.gz	ULSBXFDAHUQPPY-NZQKXSOJSA-N	0	0	476.614	3.668	50	30		JHEARN
C=CCOC[C@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C(C)C	ZINC000245330646	570066980	/nfs/dbraw/zinc/06/69/80/570066980.db2.gz	ZYAQFKLLJPJQTR-NFBKMPQASA-N	0	0	476.614	3.666	50	30		JHEARN
COC(=O)CCN1C(=O)[C@H](CC(=O)Nc2ccc(Br)cc2)SC1=Nc1ccccc1	ZINC000252616370	570086526	/nfs/dbraw/zinc/08/65/26/570086526.db2.gz	JZXZXMBXHUITKV-KRWDZBQOSA-N	0	0	490.379	3.973	50	30		JHEARN
CCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(C)C(=Nc3ccc(C(=O)OC)cc3)S2)cc1	ZINC000252616847	570086694	/nfs/dbraw/zinc/08/66/94/570086694.db2.gz	KGVCOLBTJYGJPA-IBGZPJMESA-N	0	0	455.536	3.852	50	30		JHEARN
CCOCCCn1c2nc3ccccn3c(=O)c2cc(C#N)c1=NC(=O)/C=C\c1ccc(Cl)cc1	ZINC000252627193	570088669	/nfs/dbraw/zinc/08/86/69/570088669.db2.gz	ROQFWSZBYWLXDQ-KFMHUQMYSA-N	0	0	487.947	3.742	50	30		JHEARN
COc1ccc(C=NN=C2NC(=O)/C(=C/c3ccccc3I)S2)cc1	ZINC000252627824	570088820	/nfs/dbraw/zinc/08/88/20/570088820.db2.gz	SCDRWQLIVCELDT-GGIXLDDUSA-N	0	0	463.300	3.894	50	30		JHEARN
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc(F)cc4)c(=O)n32)cc1	ZINC000252669428	570091601	/nfs/dbraw/zinc/09/16/01/570091601.db2.gz	HMRWDRMMKZWHIW-QHCPKHFHSA-N	0	0	478.545	3.502	50	30		JHEARN
CCOCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)c1=NC(=O)c1ccc(Cl)cc1	ZINC000252675090	570093161	/nfs/dbraw/zinc/09/31/61/570093161.db2.gz	SXVZQNXCRDBTDK-UHFFFAOYSA-N	0	0	475.936	3.650	50	30		JHEARN
CCOC(=O)[C@@]1(C(N)=O)O[C@@]12CC[C@@H]1[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C	ZINC000253499486	570100967	/nfs/dbraw/zinc/10/09/67/570100967.db2.gz	IJGRNPPRKDQZNS-LZFRROCXSA-N	0	0	461.599	3.517	50	30	biogenic	JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3)C2)[C@@H]1c1cccnc1	ZINC000001134019	194041005	/nfs/dbraw/zinc/04/10/05/194041005.db2.gz	UKHUXAQLZQABPC-WWPVKYPJSA-N	0	0	460.530	3.796	50	30		JHEARN
N#Cc1c(NC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)sc2c1CCCC2	ZINC000003294377	194269334	/nfs/dbraw/zinc/26/93/34/194269334.db2.gz	ZVTWDWFUCGYJHN-UHFFFAOYSA-N	0	0	470.554	3.933	50	30		JHEARN
CC(C)Cn1c(SCc2ccc(C#N)cc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	ZINC000003365216	194302739	/nfs/dbraw/zinc/30/27/39/194302739.db2.gz	XLCFMGATNPTGTN-UHFFFAOYSA-N	0	0	497.646	3.786	50	30		JHEARN
N#Cc1cccc(NC(=O)CN(Cc2ccco2)S(=O)(=O)c2cccc(C(F)(F)F)c2)c1	ZINC000003578922	194338365	/nfs/dbraw/zinc/33/83/65/194338365.db2.gz	PYYLWELUJUQFEZ-UHFFFAOYSA-N	0	0	463.437	4.000	50	30		JHEARN
Cc1ccccc1C(=O)N[C@@]1(C(F)(F)F)C(=O)N(C[C@H]2CCCO2)C2=C1C(=O)CC(C)(C)C2	ZINC000004174616	194382454	/nfs/dbraw/zinc/38/24/54/194382454.db2.gz	DVGDBZPNAIMRAV-IQMFZBJNSA-N	0	0	464.484	3.690	50	30		JHEARN
CCOC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(OCC(=O)OC)c(OC)c3)C(=O)N2C)cc1	ZINC000008438898	194447449	/nfs/dbraw/zinc/44/74/49/194447449.db2.gz	DFMCQAZMSYNUGS-BJYWAJGPSA-N	0	0	484.530	3.658	50	30		JHEARN
CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@H](c2ccc(C#N)cc2)NC(=S)N1C[C@H]1CCCO1	ZINC000009124911	194548851	/nfs/dbraw/zinc/54/88/51/194548851.db2.gz	HBLHJPAPDPAIJA-IRLDBZIGSA-N	0	0	477.546	3.789	50	30		JHEARN
CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@H](CCC(=O)NCc3ccccc3F)C2)cc1	ZINC000012612722	195054293	/nfs/dbraw/zinc/05/42/93/195054293.db2.gz	BTTJJSAFBIAMOB-OAQYLSRUSA-N	0	0	450.554	3.897	50	30		JHEARN
C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1	ZINC000012614303	195054581	/nfs/dbraw/zinc/05/45/81/195054581.db2.gz	XSEVJRDKJAUDCH-QFIPXVFZSA-N	0	0	459.462	3.805	50	30		JHEARN
Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)c1C#N	ZINC000012623781	195058373	/nfs/dbraw/zinc/05/83/73/195058373.db2.gz	FJLKBKYMLQZDAB-MRXNPFEDSA-N	0	0	481.534	3.665	50	30		JHEARN
C=CCN(C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C)c1nc(-c2ccccc2)cs1	ZINC000012631977	195064078	/nfs/dbraw/zinc/06/40/78/195064078.db2.gz	SZKZCMPFEJJXDY-UHFFFAOYSA-N	0	0	483.615	3.972	50	30		JHEARN
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)N[C@@H]1CCCCNC1=O	ZINC000012660856	195080639	/nfs/dbraw/zinc/08/06/39/195080639.db2.gz	MCPMIWGRLMMYAQ-QGTKFOFDSA-N	0	0	498.664	3.995	50	30	biogenic	JHEARN
CCOc1ccc([C@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1	ZINC000012757915	195109460	/nfs/dbraw/zinc/10/94/60/195109460.db2.gz	ONLPEAZSRBYHJD-HSZRJFAPSA-N	0	0	467.591	3.721	50	30		JHEARN
Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCN(Cc2nc(-c3ccc(C)cc3)no2)CC1	ZINC000012764008	195112417	/nfs/dbraw/zinc/11/24/17/195112417.db2.gz	FDASARNUUFCJHA-UHFFFAOYSA-N	0	0	456.506	3.567	50	30		JHEARN
Cc1c(C)n(-c2ccccc2)c(NC(=O)COC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)c1C#N	ZINC000012809561	195143574	/nfs/dbraw/zinc/14/35/74/195143574.db2.gz	LMYWTKUOOAPIJH-UHFFFAOYSA-N	0	0	487.484	3.758	50	30		JHEARN
CCc1c(C#N)c(N)nc(SCCCCSc2nc(N)c(C#N)c(CC)c2C#N)c1C#N	ZINC000020841229	195230130	/nfs/dbraw/zinc/23/01/30/195230130.db2.gz	ISZKBHZRZSVLHS-UHFFFAOYSA-N	0	0	462.608	3.917	50	30		JHEARN
CCCOc1ccc(CNC(=O)c2cccc(NC(=O)Cn3c(C)cc(C)c(C#N)c3=O)c2)cc1	ZINC000021354283	195297254	/nfs/dbraw/zinc/29/72/54/195297254.db2.gz	OJMXMMWIHKNJII-UHFFFAOYSA-N	0	0	472.545	3.694	50	30		JHEARN
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)ccc1O	ZINC000096298278	130052607	/nfs/dbraw/zinc/05/26/07/130052607.db2.gz	NFHBIZBUKMPGNB-VOIUYBSRSA-N	0	0	489.528	3.589	50	30		JHEARN
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2F)cc1	ZINC000102369083	130123624	/nfs/dbraw/zinc/12/36/24/130123624.db2.gz	OMMADIUOZJUVFV-SBXHHDGASA-N	0	0	482.552	3.757	50	30		JHEARN
CC(C)Oc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000102374188	130124557	/nfs/dbraw/zinc/12/45/57/130124557.db2.gz	XHHLPWHQHSYHHF-AYWGPLOBSA-N	0	0	484.980	3.881	50	30		JHEARN
CCCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC	ZINC000102527711	130179880	/nfs/dbraw/zinc/17/98/80/130179880.db2.gz	JCJWPJVDTUSIOJ-HOGKFDNTSA-N	0	0	465.506	3.786	50	30		JHEARN
CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCOC)c1	ZINC000102549840	130202735	/nfs/dbraw/zinc/20/27/35/130202735.db2.gz	JZLBQCMKTHJPQD-ZHHPLPSFSA-N	0	0	467.518	3.705	50	30		JHEARN
Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)[C@@H]2c2ccccc2F)s1	ZINC000102598716	130219888	/nfs/dbraw/zinc/21/98/88/130219888.db2.gz	OPSBYEDMBVNANY-CUJAVGSNSA-N	0	0	451.479	3.935	50	30		JHEARN
COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)c1	ZINC000102681877	130236306	/nfs/dbraw/zinc/23/63/06/130236306.db2.gz	XNQFYEOFVCUMCJ-XKACAACRSA-N	0	0	463.515	3.805	50	30		JHEARN
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccc(OC)c3)[C@@H]2c2ccccc2)nc1C	ZINC000102713493	130259946	/nfs/dbraw/zinc/25/99/46/130259946.db2.gz	QFOWTYCEDQBMBY-GHNGSUTGSA-N	0	0	464.499	3.873	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(Cl)cc1)c1ccc2c(c1)OCCO2	ZINC000102717198	130263849	/nfs/dbraw/zinc/26/38/49/130263849.db2.gz	ZYEFXNJWGOZANL-HOGKFDNTSA-N	0	0	479.920	3.820	50	30		JHEARN
COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)cc(OC)c1OC	ZINC000102721811	130267573	/nfs/dbraw/zinc/26/75/73/130267573.db2.gz	GSUJYKUDRNQCRJ-HOGKFDNTSA-N	0	0	478.476	3.868	50	30		JHEARN
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(F)cc2)c1C	ZINC000102883569	130363850	/nfs/dbraw/zinc/36/38/50/130363850.db2.gz	GQAOQYMTLKHMNK-HFEWCJDKSA-N	0	0	494.523	3.656	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(OC)cc1OC	ZINC000102884319	130365662	/nfs/dbraw/zinc/36/56/62/130365662.db2.gz	UUOCCOJOPLJOPV-ZHHPLPSFSA-N	0	0	469.534	3.949	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccc(O)c(OC)c1	ZINC000102886389	130367491	/nfs/dbraw/zinc/36/74/91/130367491.db2.gz	VEVVEGLWOJEMMF-AYWGPLOBSA-N	0	0	469.534	3.894	50	30		JHEARN
COc1ccccc1[C@@H]1C(C(=O)c2ccc(OC(C)C)cc2)=C(O)C(=O)N1CCCN1CCOCC1	ZINC000102891203	130372603	/nfs/dbraw/zinc/37/26/03/130372603.db2.gz	NFSXHWIROYFPFS-NPJIAGGLSA-N	0	0	494.588	3.626	50	30		JHEARN
CSCC[C@H](NC(=O)c1ccco1)C(=O)OCC(=O)/C=C1/N(C)c2ccccc2C1(C)C	ZINC000103123194	130603949	/nfs/dbraw/zinc/60/39/49/130603949.db2.gz	OOTGHOGFVUMOOH-SXZORUHJSA-N	0	0	456.564	3.555	50	30		JHEARN
C#CCOC[C@@H](O)CN(CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1F	ZINC000036303136	518300983	/nfs/dbraw/zinc/30/09/83/518300983.db2.gz	OZMKMDSXXWKBEU-QFIPXVFZSA-N	0	0	481.568	3.825	50	30		JHEARN
C#CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3ccc(C)cc3)n2)cc1OC	ZINC000015670106	518328029	/nfs/dbraw/zinc/32/80/29/518328029.db2.gz	MYQOLVLQCQHNPC-FQEVSTJZSA-N	0	0	480.528	3.836	50	30		JHEARN
C#CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3cccc(OC)c3)n2)cc1OC	ZINC000015670490	518329273	/nfs/dbraw/zinc/32/92/73/518329273.db2.gz	KPNZQOYPCRVCJH-HXUWFJFHSA-N	0	0	496.527	3.536	50	30		JHEARN
CC(N=Nc1nc2c(c(=O)n(Cc3ccc(Cl)cc3Cl)c(=O)n2C)n1C)c1ccccc1	ZINC000008636885	518469235	/nfs/dbraw/zinc/46/92/35/518469235.db2.gz	ZTMNAIXMPSRQRO-LGJNPRDNSA-N	0	0	471.348	3.625	50	30		JHEARN
C=C(C)CN(CC)C(=O)c1cn(C[C@@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O	ZINC000015071039	518597336	/nfs/dbraw/zinc/59/73/36/518597336.db2.gz	UOBDMDDFKDWOGC-NRFANRHFSA-N	0	0	457.615	3.908	50	30		JHEARN
C=C(C)COc1ccc2c(C)c(CC(=O)N3CCN(CCc4ccncc4)CC3)c(=O)oc2c1C	ZINC000020759392	518615671	/nfs/dbraw/zinc/61/56/71/518615671.db2.gz	YODNJTAVOVLRGX-UHFFFAOYSA-N	0	0	475.589	3.689	50	30	biogenic	JHEARN
C=C(C)COc1ccc2nc(C)n(-c3ccc(C(=O)N4CCN(C(=O)OCC)CC4)cc3)c(=O)c2c1	ZINC000020732825	518617250	/nfs/dbraw/zinc/61/72/50/518617250.db2.gz	XVMTTZFHUXFXIP-UHFFFAOYSA-N	0	0	490.560	3.563	50	30		JHEARN
C=C(Cl)CSc1nnc(CCNC(=O)CCn2nc(C)cc2C)n1-c1ccc(F)cc1	ZINC000011882137	518651265	/nfs/dbraw/zinc/65/12/65/518651265.db2.gz	NGJNVUHJFNJRAI-UHFFFAOYSA-N	0	0	462.982	3.813	50	30		JHEARN
C=CCN(Cc1cnc(S(=O)(=O)Cc2ccc(F)cc2)n1Cc1ccccc1)C(=O)NCC	ZINC000036040556	518791437	/nfs/dbraw/zinc/79/14/37/518791437.db2.gz	YNWGOEQQFFVJFU-UHFFFAOYSA-N	0	0	470.570	3.762	50	30		JHEARN
C=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2F)n1C[C@H]1CCCO1)C(=O)CC(C)C	ZINC000036030789	518795166	/nfs/dbraw/zinc/79/51/66/518795166.db2.gz	LLAYUIVXFBCQBB-OAQYLSRUSA-N	0	0	477.602	3.736	50	30		JHEARN
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)N2CCC(C(N)=O)CC2)ccc1Cl	ZINC000009750951	518810400	/nfs/dbraw/zinc/81/04/00/518810400.db2.gz	MUJUOAQEJDDPGI-UHFFFAOYSA-N	0	0	496.416	3.712	50	30		JHEARN
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NC(C)(C)C)c1	ZINC000003316448	518811010	/nfs/dbraw/zinc/81/10/10/518811010.db2.gz	UFIJAZKOZHNACU-UHFFFAOYSA-N	0	0	464.971	3.793	50	30		JHEARN
C=CCN1C(=O)C(=Cc2ccc(OC)c(COc3ccc(NC(C)=O)cc3)c2)C(=O)NC1=S	ZINC000009046164	518825686	/nfs/dbraw/zinc/82/56/86/518825686.db2.gz	NMPBMXZAVCSFIX-DEDYPNTBSA-N	0	0	465.531	3.886	50	30		JHEARN
C=CCN1C(=O)/C(=C/c2ccc(OS(=O)(=O)c3ccc(NC(C)=O)cc3)cc2)SC1=S	ZINC000016116112	518826329	/nfs/dbraw/zinc/82/63/29/518826329.db2.gz	HRAZYINCXVQBHC-UYRXBGFRSA-N	0	0	474.585	3.800	50	30		JHEARN
C=CCN1C(=O)c2ccc(C(=O)N(Cc3ccc(OC(F)F)c(OC)c3)C3CC3)cc2C1=O	ZINC000029767040	518849052	/nfs/dbraw/zinc/84/90/52/518849052.db2.gz	QXHMAVCIAYHRGL-UHFFFAOYSA-N	0	0	456.445	3.883	50	30		JHEARN
C=CCN1C(=O)[C@]2(SC1=S)[C@H](c1cccc(OC)c1)CN(C)[C@]21c2cc(F)ccc2N(C)C1=O	ZINC000015970651	518849071	/nfs/dbraw/zinc/84/90/71/518849071.db2.gz	YQUCBZNVCRATCF-PNTFMKQHSA-N	0	0	497.617	3.520	50	30		JHEARN
C=CCN1C(=O)c2ccc(C(=O)Nc3ccccc3C(=O)Nc3ccc4c(c3)OCO4)cc2C1=O	ZINC000014792256	518851139	/nfs/dbraw/zinc/85/11/39/518851139.db2.gz	ALDMCJKKGKOWAJ-UHFFFAOYSA-N	0	0	469.453	3.702	50	30		JHEARN
C=CCN1C(C(=O)c2ccccc2)=C(NC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2S1(=O)=O	ZINC000020443688	518852151	/nfs/dbraw/zinc/85/21/51/518852151.db2.gz	SZEPTTKSEVSNIH-UHFFFAOYSA-N	0	0	489.509	3.767	50	30		JHEARN
C=CCN1C(=S)N(Cc2ccc(F)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(C(=O)OCC)cc1	ZINC000016382902	518852609	/nfs/dbraw/zinc/85/26/09/518852609.db2.gz	FWTXMFLOHNQCGU-FQEVSTJZSA-N	0	0	469.538	3.515	50	30		JHEARN
C=CCN1C2=C(C(=O)N([C@H](CC(C)C)C(=O)NCc3ccco3)C2)[C@@H](c2ccc(C)cc2C)NC1=O	ZINC000035971443	518857111	/nfs/dbraw/zinc/85/71/11/518857111.db2.gz	JFSRQZTTYGVRLS-RCZVLFRGSA-N	0	0	490.604	3.976	50	30		JHEARN
C=CCN1C2=C(C(=O)N([C@H](CC(C)C)C(=O)NC(C)C)C2)[C@H](c2ccccc2C(F)(F)F)NC1=O	ZINC000034791513	518857892	/nfs/dbraw/zinc/85/78/92/518857892.db2.gz	IMSPDCZKLAADIU-NQIIRXRSSA-N	0	0	492.542	3.993	50	30		JHEARN
C=CCN1c2ccccc2[C@@]2(c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2C[C@@H]2CCCO2)C1=O	ZINC000016753224	518879661	/nfs/dbraw/zinc/87/96/61/518879661.db2.gz	JDTSZDWMUITLAS-XDBZFTIUSA-N	0	0	470.525	3.821	50	30	biogenic	JHEARN
C=CCNC(=O)[C@@H]1CCCN1C(=O)c1ccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1	ZINC000021712998	518919876	/nfs/dbraw/zinc/91/98/76/518919876.db2.gz	SHPULRGCIYKGRG-QFIPXVFZSA-N	0	0	469.607	3.692	50	30		JHEARN
C=CCNc1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(Cc2ccc(OC)cc2)C1=O	ZINC000035225866	518965165	/nfs/dbraw/zinc/96/51/65/518965165.db2.gz	UDFCFKJHLSAREN-QGOAFFKASA-N	0	0	464.572	3.702	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3)c(=O)n2[C@@H]1c1ccccc1	ZINC000001822070	518971105	/nfs/dbraw/zinc/97/11/05/518971105.db2.gz	NNZZWQFIIKDXEN-JNCRKEHCSA-N	0	0	487.625	3.811	50	30		JHEARN
C=CCOC(=O)c1ccc(-c2ccc(/C=C3/C(C)=NN(c4ccc(S(N)(=O)=O)cc4)C3=O)o2)cc1	ZINC000016156201	518977837	/nfs/dbraw/zinc/97/78/37/518977837.db2.gz	NNOPRNMPNJXDRC-JCMHNJIXSA-N	0	0	491.525	3.743	50	30		JHEARN
C=CCOC[C@@H](O)CN(CC=C)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1	ZINC000036309186	518981509	/nfs/dbraw/zinc/98/15/09/518981509.db2.gz	XVHLLYNPSJWOCB-URXFXBBRSA-N	0	0	470.635	3.613	50	30		JHEARN
C=CCOC[C@@H](O)CN(CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC	ZINC000036304362	518985665	/nfs/dbraw/zinc/98/56/65/518985665.db2.gz	XNJJHFXNQQDHDN-QHCPKHFHSA-N	0	0	481.593	3.994	50	30		JHEARN
C=CCOc1ccc(-c2nc3s/c(=C/c4cc(Br)ccc4OC)c(=O)n3n2)cc1	ZINC000033168322	519006842	/nfs/dbraw/zinc/00/68/42/519006842.db2.gz	QHPHXILNSPCUOL-LDADJPATSA-N	0	0	470.348	3.702	50	30		JHEARN
C=CCOc1ccc(/C=c2/sc3nc(-c4ccc(Br)cc4)nn3c2=O)cc1OC	ZINC000016731407	519016639	/nfs/dbraw/zinc/01/66/39/519016639.db2.gz	RFPOEDMXGYBKNL-LDADJPATSA-N	0	0	470.348	3.702	50	30		JHEARN
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000009991942	519043832	/nfs/dbraw/zinc/04/38/32/519043832.db2.gz	QHZKBYWJSOIASX-RUZDIDTESA-N	0	0	492.572	3.561	50	30		JHEARN
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCOC)cc1OC	ZINC000016732910	519046393	/nfs/dbraw/zinc/04/63/93/519046393.db2.gz	ZWDIQDAGUPQNFR-QHCPKHFHSA-N	0	0	467.518	3.883	50	30		JHEARN
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cccc(Cl)c1	ZINC000000633816	519182412	/nfs/dbraw/zinc/18/24/12/519182412.db2.gz	AGQBYRKEQVURKO-UHFFFAOYSA-N	0	0	459.934	3.917	50	30		JHEARN
C=CCn1c(SCC(=O)N2CCN(Cc3ccccc3)CC2)nc2sc(C)c(C)c2c1=O	ZINC000021866478	519202292	/nfs/dbraw/zinc/20/22/92/519202292.db2.gz	WNSASKVSKXVOQB-UHFFFAOYSA-N	0	0	468.648	3.697	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)nnc1-c1ccoc1C	ZINC000009284602	519213875	/nfs/dbraw/zinc/21/38/75/519213875.db2.gz	OOOBJYQDJOYKTC-UHFFFAOYSA-N	0	0	496.014	3.667	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)nnc1-c1ccccc1	ZINC000009284041	519214473	/nfs/dbraw/zinc/21/44/73/519214473.db2.gz	WNQKVACAWWHAMZ-UHFFFAOYSA-N	0	0	492.026	3.766	50	30		JHEARN
C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1	ZINC000009302496	519232306	/nfs/dbraw/zinc/23/23/06/519232306.db2.gz	SJNUVURVQHEBMT-QGZVFWFLSA-N	0	0	480.590	3.876	50	30		JHEARN
C=CCn1c(S[C@@H](C(=O)NC(=O)NCC)c2ccccc2)nnc1-c1ccccc1OC	ZINC000012944586	519250155	/nfs/dbraw/zinc/25/01/55/519250155.db2.gz	RVQKEIAMAJVCTJ-LJQANCHMSA-N	0	0	451.552	3.819	50	30		JHEARN
C=CCn1c2ccccc2nc1SCC(=O)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O	ZINC000009376684	519267878	/nfs/dbraw/zinc/26/78/78/519267878.db2.gz	KFCCZTAVMLHLRE-UHFFFAOYSA-N	0	0	497.580	3.841	50	30		JHEARN
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2F)cc1	ZINC000012382758	519778533	/nfs/dbraw/zinc/77/85/33/519778533.db2.gz	QQDAMHTWBNPCMT-XMMPIXPASA-N	0	0	482.552	3.914	50	30		JHEARN
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC)cc2)cc1C	ZINC000009993773	520328298	/nfs/dbraw/zinc/32/82/98/520328298.db2.gz	ISOGYUXUIKRQJV-RUZDIDTESA-N	0	0	494.588	3.703	50	30		JHEARN
CCCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc1OC	ZINC000020595661	520418818	/nfs/dbraw/zinc/41/88/18/520418818.db2.gz	WOEREEYUBHDLOJ-UPNLOYSTSA-N	0	0	471.550	3.660	50	30		JHEARN
CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCOC)c1	ZINC000009424269	520467077	/nfs/dbraw/zinc/46/70/77/520467077.db2.gz	ZAFFUIDTIUJZFK-HSZRJFAPSA-N	0	0	467.518	3.861	50	30		JHEARN
CCCSc1nc2c(c(=O)[nH]1)[C@H](c1cc(OC)c(OC)c(OC)c1)C1=C(CCCC1=O)N2	ZINC000017287186	520568221	/nfs/dbraw/zinc/56/82/21/520568221.db2.gz	KVXVORMCVGVFNB-QGZVFWFLSA-N	0	0	457.552	3.862	50	30		JHEARN
CCCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(C)cc1)=C(O)C(=O)N2CCCOC	ZINC000009556974	520600349	/nfs/dbraw/zinc/60/03/49/520600349.db2.gz	KTUSTDLFXAIAQZ-HHHXNRCGSA-N	0	0	462.546	3.911	50	30		JHEARN
CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2[O-])[C@H]1c1cccc(F)c1	ZINC000020310242	520602367	/nfs/dbraw/zinc/60/23/67/520602367.db2.gz	NZKIQQJCRKMALC-JOCHJYFZSA-N	0	0	456.514	3.850	50	30		JHEARN
CCOc1cc([C@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CCC3)ccc1OC(C)=O	ZINC000009504141	520780423	/nfs/dbraw/zinc/78/04/23/520780423.db2.gz	XTSWKHFYFIEJHI-DEOSSOPVSA-N	0	0	452.551	3.991	50	30		JHEARN
CCOc1ccc(C(=O)/N=C2\SCCN2C(=O)c2ccc(OCC)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]	ZINC000009846186	520873393	/nfs/dbraw/zinc/87/33/93/520873393.db2.gz	FDKMYEWKMSMJKL-DQRAZIAOSA-N	0	0	488.478	3.686	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2F)cc1C	ZINC000009993597	520873710	/nfs/dbraw/zinc/87/37/10/520873710.db2.gz	RKHYAVHLEFWAPT-DEOSSOPVSA-N	0	0	482.552	3.833	50	30		JHEARN
CCOc1ccc(CCN2C(=O)C[C@@H](C(N)=O)S/C2=N\c2ccc(F)cc2)cc1OCC	ZINC000008659657	520946701	/nfs/dbraw/zinc/94/67/01/520946701.db2.gz	YWAQKOBSDCURTP-UOODYVSWSA-N	0	0	459.543	3.673	50	30		JHEARN
CCOc1ccc(NC(=NC(=O)c2ccc(OC)c(OC)c2)NCCc2c(C)nn(C)c2C)cc1	ZINC000032973497	521030415	/nfs/dbraw/zinc/03/04/15/521030415.db2.gz	ACTALUQWMDKXND-UHFFFAOYSA-N	0	0	479.581	3.893	50	30		JHEARN
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)NC(=O)C[C@@H]2c1cc(OC)c(OC)c(OC)c1	ZINC000014944006	521089255	/nfs/dbraw/zinc/08/92/55/521089255.db2.gz	SOZRCZJTJVTAEP-HLFMIMNKSA-N	0	0	485.558	3.567	50	30		JHEARN
CCOC(=O)[C@@H]1[C@H](c2ccccc2)[C@H](C(=O)OCC)C(N=Nc2ccc([N+](=O)[O-])cc2)C[C@]1(C)O	ZINC000015938278	521145901	/nfs/dbraw/zinc/14/59/01/521145901.db2.gz	APCTVGNZYXWDIB-LJOPEWLPSA-N	0	0	483.521	3.660	50	30		JHEARN
CCC(=O)N[C@@](Nc1sc2c(c1C#N)CCN(Cc1ccccc1)C2)(C(=O)OC)C(F)(F)F	ZINC000020494233	521184397	/nfs/dbraw/zinc/18/43/97/521184397.db2.gz	WCWSVWGPBOTVNL-OAQYLSRUSA-N	0	0	480.512	3.548	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000009380049	521237877	/nfs/dbraw/zinc/23/78/77/521237877.db2.gz	IPUYWTYNVJMUIT-RUZDIDTESA-N	0	0	494.588	3.703	50	30		JHEARN
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2OC)c1C	ZINC000009292881	521360688	/nfs/dbraw/zinc/36/06/88/521360688.db2.gz	LATFXVWNKKHDCN-QHCPKHFHSA-N	0	0	489.528	3.990	50	30		JHEARN
CCOC(=O)Nc1nnc(SCC(=O)Nc2sc3c(c2C(=O)OCC)CCC3)s1	ZINC000032891722	521417087	/nfs/dbraw/zinc/41/70/87/521417087.db2.gz	ICZZJBSPLAFDGQ-UHFFFAOYSA-N	0	0	456.571	3.578	50	30		JHEARN
CCOC(=O)c1ccc(/N=C2\S/C(=C/C(=O)OC)C(=O)N2CCc2ccccc2F)cc1	ZINC000009850167	521463183	/nfs/dbraw/zinc/46/31/83/521463183.db2.gz	QCFSUGBSYXLNNM-ZFKOLIOCSA-N	0	0	456.495	3.865	50	30		JHEARN
CCC(CC)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1	ZINC000009242890	521483824	/nfs/dbraw/zinc/48/38/24/521483824.db2.gz	ABUBFPSOHDUKHM-FTIWJTOYSA-N	0	0	450.504	3.623	50	30		JHEARN
CCS(=O)(=O)c1ccc(/C(CS(=O)(=O)c2ccc(F)cc2)=N\OC)c(Cl)c1Cl	ZINC000012338496	521687493	/nfs/dbraw/zinc/68/74/93/521687493.db2.gz	HPTXKGHEYXCMKN-STZFKDTASA-N	0	0	468.355	3.751	50	30		JHEARN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCCO)c(OC)c1	ZINC000002927045	521709835	/nfs/dbraw/zinc/70/98/35/521709835.db2.gz	ULVSMVMMAXVCBM-QHCPKHFHSA-N	0	0	489.634	3.967	50	30		JHEARN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000020190631	521710200	/nfs/dbraw/zinc/71/02/00/521710200.db2.gz	LBYIMTCVYKHFHC-CYFNAFFESA-N	0	0	488.562	3.504	50	30		JHEARN
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)cc1	ZINC000015837080	522172633	/nfs/dbraw/zinc/17/26/33/522172633.db2.gz	BQVOOZGVXSZEQJ-GYCJOSAFSA-N	0	0	484.508	3.970	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1	ZINC000036053459	522885555	/nfs/dbraw/zinc/88/55/55/522885555.db2.gz	JKBLWFSUMNMWEU-PMOQBDJRSA-N	0	0	461.514	3.629	50	30		JHEARN
COCCCN1C(=O)/C(=C2\Sc3ccccc3N2C)S/C1=N/S(=O)(=O)c1ccccc1	ZINC000006147628	523272487	/nfs/dbraw/zinc/27/24/87/523272487.db2.gz	RDBNSFGSDYDTPL-GFBXTXNRSA-N	0	0	475.617	3.754	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1Cl	ZINC000009046761	523553675	/nfs/dbraw/zinc/55/36/75/523553675.db2.gz	DPKURRHPQMAQRO-QFIPXVFZSA-N	0	0	488.943	3.788	50	30		JHEARN
COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccncc3)[C@H]2c2ccc(N(C)C)cc2)cc1OC	ZINC000016741848	523566286	/nfs/dbraw/zinc/56/62/86/523566286.db2.gz	MCUVRUONJVXYJT-DEOSSOPVSA-N	0	0	473.529	3.943	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(C)c2)[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000009370884	523792361	/nfs/dbraw/zinc/79/23/61/523792361.db2.gz	MLWKQKNSLZCOHZ-OAQYLSRUSA-N	0	0	454.479	3.915	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1cc(OC)c(OC)c(OC)c1	ZINC000009349912	523793311	/nfs/dbraw/zinc/79/33/11/523793311.db2.gz	KBAZZHZSEFLIFJ-JOCHJYFZSA-N	0	0	485.533	3.724	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1cccc(Br)c1	ZINC000009086063	523793559	/nfs/dbraw/zinc/79/35/59/523793559.db2.gz	ZMRFCGOOUWPQRW-LJQANCHMSA-N	0	0	460.324	3.991	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(I)cc1	ZINC000009085956	523796315	/nfs/dbraw/zinc/79/63/15/523796315.db2.gz	ZUFXNCZRJIUNMA-HNNXBMFYSA-N	0	0	469.300	3.577	50	30		JHEARN
COc1ccc(C)cc1NC(=NC(=O)c1ccc(OC)c(OC)c1)NCc1c(C)nn(C)c1C	ZINC000032972382	523816923	/nfs/dbraw/zinc/81/69/23/523816923.db2.gz	HATUKONZJFRPMX-UHFFFAOYSA-N	0	0	465.554	3.769	50	30		JHEARN
CNC(=O)C(C#N)(Cc1cc(Cl)cc2c1OCOC2)Cc1cc(Cl)cc2c1OCOC2	ZINC000016045038	524041575	/nfs/dbraw/zinc/04/15/75/524041575.db2.gz	SCIWJZAVMSZTLB-UHFFFAOYSA-N	0	0	463.317	3.768	50	30		JHEARN
CCc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000016266169	524052501	/nfs/dbraw/zinc/05/25/01/524052501.db2.gz	QFDPNPLEWXUUFG-DEOSSOPVSA-N	0	0	482.552	3.697	50	30		JHEARN
COc1ccc(Cl)cc1NC(=NC(=O)c1ccc(CN2CCOCC2)cc1)NCc1ccncc1	ZINC000035481024	524216778	/nfs/dbraw/zinc/21/67/78/524216778.db2.gz	ADPRGPDXWDCBRE-UHFFFAOYSA-N	0	0	493.995	3.974	50	30		JHEARN
C[C@@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(N4CCN(c5ccccc5)CC4)o3)cc2)C1	ZINC000012421264	524242026	/nfs/dbraw/zinc/24/20/26/524242026.db2.gz	KXVLPOVRYKJKTJ-HXUWFJFHSA-N	0	0	491.617	3.960	50	30		JHEARN
COc1ccc(N2C(=O)[C@](NC(=O)c3cccnc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1	ZINC000002403216	524398235	/nfs/dbraw/zinc/39/82/35/524398235.db2.gz	MYVAXYQBXLMFQI-QHCPKHFHSA-N	0	0	473.451	3.811	50	30		JHEARN
Cc1cc(C)n(CC(=O)Nc2ccccc2C(=O)NCc2ccc(Br)cc2)c(=O)c1C#N	ZINC000033048842	524513417	/nfs/dbraw/zinc/51/34/17/524513417.db2.gz	KAHIDLSVRMMUMT-UHFFFAOYSA-N	0	0	493.361	3.668	50	30		JHEARN
Cc1cc(C)n(CC(=O)Nc2ccccc2C(=O)NCc2ccc(C(F)(F)F)cc2)c(=O)c1C#N	ZINC000033048848	524513685	/nfs/dbraw/zinc/51/36/85/524513685.db2.gz	ABCJLTNJJHCQHE-UHFFFAOYSA-N	0	0	482.462	3.924	50	30		JHEARN
Cc1cc(C)nc(N=C(NCCc2c[nH]c3ccc(Cl)cc23)NC(=O)CSc2ncccn2)n1	ZINC000018240858	524577927	/nfs/dbraw/zinc/57/79/27/524577927.db2.gz	NDKHYNGWLSRKQZ-UHFFFAOYSA-N	0	0	495.012	3.937	50	30		JHEARN
COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1	ZINC000009271654	524910155	/nfs/dbraw/zinc/91/01/55/524910155.db2.gz	IGMRKDWSQMTOCX-QHCPKHFHSA-N	0	0	461.518	3.877	50	30		JHEARN
COc1ccc(S(=O)(=O)N/N=C(\C)c2cccc(NC(=O)c3ccoc3C)c2)cc1OC	ZINC000020296004	525015112	/nfs/dbraw/zinc/01/51/12/525015112.db2.gz	UJKXPDDYGZTSHQ-ZVHZXABRSA-N	0	0	457.508	3.560	50	30		JHEARN
COc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3cccc(OC)c3)c3nc4ccccc4nc32)cc1	ZINC000002429712	525092720	/nfs/dbraw/zinc/09/27/20/525092720.db2.gz	SBLARDBODXBDKB-JFLMPSFJSA-N	0	0	487.541	3.899	50	30		JHEARN
COc1ccc([C@@H]2C3C(=O)C[C@H](c4ccc(F)cc4)CC3=Nc3ncnn32)c(OC)c1OC	ZINC000009233258	525228556	/nfs/dbraw/zinc/22/85/56/525228556.db2.gz	MKRXKXXUJNWMCC-SPLOXXLWSA-N	0	0	450.470	3.859	50	30		JHEARN
C[C@@H]1C[C@@]2(CC(C)(C)C1)NC(=O)N(CC(=O)Nc1nnc(SCc3ccc(C#N)cc3)s1)C2=O	ZINC000016694410	525356873	/nfs/dbraw/zinc/35/68/73/525356873.db2.gz	UXPFZIRHJFEKEJ-PSLXWICFSA-N	0	0	498.634	3.777	50	30		JHEARN
COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc1	ZINC000015924926	525390066	/nfs/dbraw/zinc/39/00/66/525390066.db2.gz	RAZSEGIFXYCEOW-XDHUDOTRSA-N	0	0	473.529	3.884	50	30		JHEARN
COc1ccc2c(CC(=O)Nc3cccc(S(=O)(=O)N=C4CCCCCN4)c3)coc2c1	ZINC000014622559	525499067	/nfs/dbraw/zinc/49/90/67/525499067.db2.gz	PKBROQNRKHTQNU-UHFFFAOYSA-N	0	0	455.536	3.873	50	30		JHEARN
Cc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)n2)o1	ZINC000011852354	525783303	/nfs/dbraw/zinc/78/33/03/525783303.db2.gz	SIWKZLOSYGQQFS-UHFFFAOYSA-N	0	0	469.548	3.782	50	30		JHEARN
COc1cccc(CNC(=O)c2cccc(N3CC(=O)C(c4nc5ccccc5s4)=C3N)c2)c1	ZINC000015923638	526007269	/nfs/dbraw/zinc/00/72/69/526007269.db2.gz	HDLUOCUHLQVFSD-UHFFFAOYSA-N	0	0	470.554	3.952	50	30		JHEARN
Cc1ccc(C(=O)NCCC23CC4CC(CC(C4)C2)C3)cc1NC1=N[C@H]2CS(=O)(=O)C[C@@H]2S1	ZINC000020618182	526160891	/nfs/dbraw/zinc/16/08/91/526160891.db2.gz	JSAPNYKZGSKELG-DASLBBPJSA-N	0	0	487.691	3.821	50	30		JHEARN
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2	ZINC000015884904	526268447	/nfs/dbraw/zinc/26/84/47/526268447.db2.gz	JYALBNKZDCGJGG-JOCHJYFZSA-N	0	0	473.441	3.540	50	30		JHEARN
O=C([O-])c1ccc(NC(=[NH+]Cc2ccccc2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1	ZINC000015782723	526361167	/nfs/dbraw/zinc/36/11/67/526361167.db2.gz	GTNYPFCXUHLYQL-UHFFFAOYSA-N	0	0	472.545	3.709	50	30		JHEARN
N#C/C(C(=O)Nc1ccccc1)=c1\s/c(=C\c2ccc(Cl)cc2)c(=O)n1-c1ccccc1	ZINC000013811026	526428411	/nfs/dbraw/zinc/42/84/11/526428411.db2.gz	DZRIBCNCVNQADV-YCYAQFAISA-N	0	0	457.942	3.694	50	30		JHEARN
N#CCCNS(=O)(=O)c1ccc(C(=O)N2CCc3sccc3[C@H]2c2cccs2)cc1	ZINC000012785745	526462297	/nfs/dbraw/zinc/46/22/97/526462297.db2.gz	MPIJKTNIDAOQNZ-FQEVSTJZSA-N	0	0	457.602	3.789	50	30		JHEARN
N#Cc1cccc(NC(=O)Cn2cccc(-c3nc(-c4ccc(Br)cc4)no3)c2=O)c1	ZINC000064998764	526717884	/nfs/dbraw/zinc/71/78/84/526717884.db2.gz	WIPAZWUZZZSULC-UHFFFAOYSA-N	0	0	476.290	3.838	50	30		JHEARN
N#Cc1cccc(S(=O)(=O)N2CCC[C@@H](c3nnc(C(=O)Nc4ccc(Cl)cc4)s3)C2)c1	ZINC000046123985	526731343	/nfs/dbraw/zinc/73/13/43/526731343.db2.gz	QWRPDLCBESJJFP-OAHLLOKOSA-N	0	0	487.994	3.884	50	30		JHEARN
N#Cc1ccccc1Cn1c2ccccc2c(=O)n(CCCC(=O)NCc2ccccc2Cl)c1=O	ZINC000008593810	526738040	/nfs/dbraw/zinc/73/80/40/526738040.db2.gz	ITOJCWLQMOHGGD-UHFFFAOYSA-N	0	0	486.959	3.833	50	30		JHEARN
N#Cc1nc(-c2ccc(COc3ccc(Br)cc3)o2)oc1N1CCC(C(N)=O)CC1	ZINC000033324477	526784320	/nfs/dbraw/zinc/78/43/20/526784320.db2.gz	KTILPRJYBLHJAK-UHFFFAOYSA-N	0	0	471.311	3.849	50	30		JHEARN
O=C(c1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1Cl	ZINC000009240424	526822614	/nfs/dbraw/zinc/82/26/14/526822614.db2.gz	RRJIXYQOJVOFHS-LJQANCHMSA-N	0	0	465.333	3.887	50	30		JHEARN
O=C1CCCC2=C1[C@@H](c1cn(-c3ccccc3)nc1-c1cccs1)c1c(=O)[nH]c(=O)[nH]c1N2	ZINC000004144338	526968748	/nfs/dbraw/zinc/96/87/48/526968748.db2.gz	CAYITNCYQNKCTB-GOSISDBHSA-N	0	0	457.515	3.542	50	30	aggregator	JHEARN
Cn1c2nc(N=NCc3ccc(OCc4ccccc4)cc3)n(Cc3ccccc3)c2c(=O)n(C)c1=O	ZINC000008922425	527119493	/nfs/dbraw/zinc/11/94/93/527119493.db2.gz	HDUZGHLFGKNGLO-STBIYBPSSA-N	0	0	494.555	3.507	50	30		JHEARN
O=C1c2ccccc2C(=O)C(N2CCN(c3ccccc3)CC2)=C1NS(=O)(=O)c1ccccc1	ZINC000009355011	527131884	/nfs/dbraw/zinc/13/18/84/527131884.db2.gz	WXSSSELOZOMYJG-VYIQYICTSA-N	0	0	473.554	3.762	50	30		JHEARN
NC1=C(c2nc3ccccc3s2)C(=O)CN1c1cccc(C(=O)NCc2ccc3c(c2)OCO3)c1	ZINC000015271589	527137725	/nfs/dbraw/zinc/13/77/25/527137725.db2.gz	LEAHTFJCFHONLB-UHFFFAOYSA-N	0	0	484.537	3.672	50	30		JHEARN
O=c1[nH]c2cc([N+](=O)[O-])ccc2nc1C(=NNc1ccccc1)[C@H](O)c1ccc([N+](=O)[O-])cc1	ZINC000005398286	527377770	/nfs/dbraw/zinc/37/77/70/527377770.db2.gz	QBGNHUFCWQXLOK-JLJGYXLTSA-N	0	0	460.406	3.702	50	30		JHEARN
O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1F	ZINC000009089201	527629258	/nfs/dbraw/zinc/62/92/58/527629258.db2.gz	JQSIIQSSUVBHGJ-LCJITAHGSA-N	0	0	450.510	3.526	50	30		JHEARN
CCOc1cc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccco2)ccc1O	ZINC000102587195	535687980	/nfs/dbraw/zinc/68/79/80/535687980.db2.gz	MFHKLQBAEYMFRK-JBCNATCCSA-N	0	0	464.430	3.914	50	30		JHEARN
CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)c2cc(C3CC3)nn2-c2ccccc2)c1	ZINC000102787093	536347308	/nfs/dbraw/zinc/34/73/08/536347308.db2.gz	QBFSIJVDYADMGL-SLEBQGDGSA-N	0	0	463.563	3.815	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(N(C)C)cc1	ZINC000102531720	536540282	/nfs/dbraw/zinc/54/02/82/536540282.db2.gz	KCDYEEGQGZMELC-KZVIGXRYSA-N	0	0	450.535	3.534	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)cc1	ZINC000102724134	536563176	/nfs/dbraw/zinc/56/31/76/536563176.db2.gz	NKEGAWPYCLCLOD-NPJIAGGLSA-N	0	0	478.589	3.963	50	30		JHEARN
COc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)cc(OC)c1OC	ZINC000102721816	536884198	/nfs/dbraw/zinc/88/41/98/536884198.db2.gz	GSUJYKUDRNQCRJ-MOBKVPTQSA-N	0	0	478.476	3.868	50	30		JHEARN
COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cc(OC)ccc2OC)c1	ZINC000102933093	537073312	/nfs/dbraw/zinc/07/33/12/537073312.db2.gz	PZCPVCYXGOYVES-AYWGPLOBSA-N	0	0	460.486	3.729	50	30		JHEARN
CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C/c2cc3c(cc2OC)OCO3)C1=O	ZINC000000660105	553738888	/nfs/dbraw/zinc/73/88/88/553738888.db2.gz	CWTJRBPLYILACB-VXLYETTFSA-N	0	0	467.499	3.594	50	30		JHEARN
COc1ccc(C=c2sc3n(c2=O)[C@H](c2ccccc2OC)C(C(C)=O)=C(C)N=3)c2ccccc12	ZINC000000708120	553764961	/nfs/dbraw/zinc/76/49/61/553764961.db2.gz	CYTCYAFMFFPTSB-LMSRTUJASA-N	0	0	484.577	3.995	50	30		JHEARN
COc1cc(/C=N/N2C(=O)c3ccc([N+](=O)[O-])cc3N[C@H]2c2ccc(O)c(OC)c2)ccc1O	ZINC000000719160	553770909	/nfs/dbraw/zinc/77/09/09/553770909.db2.gz	YFBOMOQKYYAVNL-XUHCNCODSA-N	0	0	464.434	3.624	50	30		JHEARN
CCOc1cc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCn2ccnc2)ccc1O	ZINC000000720812	553772495	/nfs/dbraw/zinc/77/24/95/553772495.db2.gz	WXOVWJKBYQJENF-QHCPKHFHSA-N	0	0	477.517	3.665	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(CN2C(=O)c3ccccc3C2=O)o1	ZINC000001032514	553901150	/nfs/dbraw/zinc/90/11/50/553901150.db2.gz	ZMYGDIJVGKFNKV-QHCPKHFHSA-N	0	0	474.513	3.853	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1F	ZINC000001129843	553913990	/nfs/dbraw/zinc/91/39/90/553913990.db2.gz	QQYLZTUVYPLOIY-OAQYLSRUSA-N	0	0	463.421	3.916	50	30		JHEARN
C=CCN1C(=O)C(=Cc2ccc(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)C(=O)NC1=S	ZINC000001153311	553917455	/nfs/dbraw/zinc/91/74/55/553917455.db2.gz	HAWGQWCSIUZBCQ-GZTJUZNOSA-N	0	0	469.494	3.505	50	30		JHEARN
CCN1C(C(=O)c2ccccc2)=C(NC(=O)c2ccc(F)cc2)c2ccccc2S1(=O)=O	ZINC000001410065	553966931	/nfs/dbraw/zinc/96/69/31/553966931.db2.gz	RNGKUHZXNOVRAT-UHFFFAOYSA-N	0	0	450.491	3.831	50	30		JHEARN
COc1cc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O	ZINC000001453846	553974171	/nfs/dbraw/zinc/97/41/71/553974171.db2.gz	ASHXLUYWXGRTBW-XOBRGWDASA-N	0	0	492.366	3.853	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nc2sc3c(c2c1=O)CCC3	ZINC000001465909	553976580	/nfs/dbraw/zinc/97/65/80/553976580.db2.gz	FUCYUDYMYRGPHQ-UHFFFAOYSA-N	0	0	455.561	3.650	50	30		JHEARN
COc1cc(/C=N\c2c(C)n(C)n(-c3ccccc3)c2=O)cc(I)c1O	ZINC000001501984	553977653	/nfs/dbraw/zinc/97/76/53/553977653.db2.gz	YKXXMNDNXGWIJD-NHDPSOOVSA-N	0	0	463.275	3.554	50	30		JHEARN
Nc1c(C(=O)NCCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1cccc(O)c1	ZINC000002254064	554117485	/nfs/dbraw/zinc/11/74/85/554117485.db2.gz	QJBSGMSZEOXKIN-MUFRIFMGSA-N	0	0	450.502	3.727	50	30		JHEARN
CCCCNC(=O)c1c(N)n(/N=C/c2cc(OC)c(OC)c(OC)c2)c2nc3ccccc3nc21	ZINC000002260165	554121462	/nfs/dbraw/zinc/12/14/62/554121462.db2.gz	DFFBJKJCFAJJIU-CCVNUDIWSA-N	0	0	476.537	3.605	50	30		JHEARN
C=CCn1c2ccccc2c([O-])c(C(=O)Nc2ccc(C(=O)OCC[NH+](CC)CC)cc2)c1=O	ZINC000002279396	554130252	/nfs/dbraw/zinc/13/02/52/554130252.db2.gz	ZRHKGQHUSUBRBD-UHFFFAOYSA-N	0	0	463.534	3.644	50	30		JHEARN
COc1cc(/C=N/n2c(N)c(C(=O)NC3CCCC3)c3nc4ccccc4nc32)cc(OC)c1OC	ZINC000002396771	554183370	/nfs/dbraw/zinc/18/33/70/554183370.db2.gz	WAPWIPAJLVVPRI-CCVNUDIWSA-N	0	0	488.548	3.747	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1C	ZINC000002480562	554225821	/nfs/dbraw/zinc/22/58/21/554225821.db2.gz	YVLHBUGPEYIHOR-DEOSSOPVSA-N	0	0	480.536	3.609	50	30		JHEARN
C=CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(OCC)cc1)=C(O)C(=O)N2C[C@H]1CCCO1	ZINC000002489174	554226992	/nfs/dbraw/zinc/22/69/92/554226992.db2.gz	QPWLPRDJRLGHQO-PIIWDFAUSA-N	0	0	488.540	3.529	50	30		JHEARN
CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)ON1C(=O)CCC1=O	ZINC000002556589	554235987	/nfs/dbraw/zinc/23/59/87/554235987.db2.gz	XPCMQYXXCGKJHT-WNSKOXEYSA-N	0	0	450.491	3.547	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nnc1-c1cccc(C)c1	ZINC000002650009	554266026	/nfs/dbraw/zinc/26/60/26/554266026.db2.gz	VUNFIVSYZFHOJM-UHFFFAOYSA-N	0	0	474.590	3.968	50	30		JHEARN
CCOc1ccc(-n2c(SCC(=O)N[C@@](C)(C#N)C(C)C)nc3ccccc3c2=O)cc1	ZINC000002655296	554271194	/nfs/dbraw/zinc/27/11/94/554271194.db2.gz	DTDAIMYWFGWVNT-DEOSSOPVSA-N	0	0	450.564	3.931	50	30		JHEARN
CCN(C[C@H](O)CON=C1c2ccccc2-c2ccccc21)S(=O)(=O)c1ccc(C)cc1	ZINC000002685758	554282768	/nfs/dbraw/zinc/28/27/68/554282768.db2.gz	IIHKPVHCYQCUFP-IBGZPJMESA-N	0	0	450.560	3.816	50	30		JHEARN
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(O)c(OC)c1	ZINC000002776381	554339892	/nfs/dbraw/zinc/33/98/92/554339892.db2.gz	DKTKIOIDABVGDI-CLOONOSVSA-N	0	0	463.530	3.952	50	30		JHEARN
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000002805688	554356427	/nfs/dbraw/zinc/35/64/27/554356427.db2.gz	GRRDVZMPMDJKMG-AOMKIAJQSA-N	0	0	452.463	3.739	50	30		JHEARN
CCOC(=O)c1c(NC(=O)c2nn(CC)cc2Br)c(C#N)cn1-c1ccccc1	ZINC000002836854	554370368	/nfs/dbraw/zinc/37/03/68/554370368.db2.gz	LVYXFWDXTYRYGJ-UHFFFAOYSA-N	0	0	456.300	3.757	50	30		JHEARN
COc1cc([C@@H]2NC(=O)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc(Cl)c1OCC(N)=O	ZINC000002861261	554387991	/nfs/dbraw/zinc/38/79/91/554387991.db2.gz	FLQXNTXJNMPPIP-QHCPKHFHSA-N	0	0	491.931	3.861	50	30		JHEARN
N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1	ZINC000003237412	554435461	/nfs/dbraw/zinc/43/54/61/554435461.db2.gz	GTMQCQZBXGYVDP-UHFFFAOYSA-N	0	0	495.944	3.759	50	30		JHEARN
C=CCn1c(Cc2csc(N)n2)nnc1SCC(=O)Nc1ccccc1C(F)(F)F	ZINC000006147792	554510951	/nfs/dbraw/zinc/51/09/51/554510951.db2.gz	HHJPKRBWQKPZHT-UHFFFAOYSA-N	0	0	454.503	3.843	50	30		JHEARN
N#C/C(C(=O)Nc1cc(Cl)cc(Cl)c1)=c1/s/c(=C/c2ccncc2)c(=O)n1-c1ccccc1	ZINC000006148145	554511411	/nfs/dbraw/zinc/51/14/11/554511411.db2.gz	PNZXQIMWOCLXPY-FCKAOKPRSA-N	0	0	493.375	3.743	50	30		JHEARN
CC(C)(C)c1ccc(OCC(=O)ONC(=N)c2ccc([N+](=O)[O-])cc2)c(Br)c1	ZINC000006212351	554520019	/nfs/dbraw/zinc/52/00/19/554520019.db2.gz	LONWYJFRSJWJDG-UHFFFAOYSA-N	0	0	450.289	3.897	50	30		JHEARN
O=C(Oc1cccc(CN=Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)c1)c1ccco1	ZINC000006473873	554543689	/nfs/dbraw/zinc/54/36/89/554543689.db2.gz	GJSQVQUKCXYAMW-YZSQISJMSA-N	0	0	485.504	3.710	50	30		JHEARN
COc1ccc([C@@H]2c3c(=O)[nH]c(=O)n(Cc4ccccc4)c3NC3=C2C(=O)CC(C)(C)C3)cc1OC	ZINC000006492384	554546325	/nfs/dbraw/zinc/54/63/25/554546325.db2.gz	RRTGACPWMCYVEX-QFIPXVFZSA-N	0	0	487.556	3.803	50	30		JHEARN
CN(C)c1nc(=NN=Cc2ccc(Br)c([N+](=O)[O-])c2)nc(NCc2ccccc2)[nH]1	ZINC000006878719	554560431	/nfs/dbraw/zinc/56/04/31/554560431.db2.gz	BFLOBJOABMNYBZ-WSDLNYQXSA-N	0	0	471.319	3.666	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@@H]1c1ccccn1	ZINC000008416285	554579009	/nfs/dbraw/zinc/57/90/09/554579009.db2.gz	WBDABIIUOARSBV-WDJPJFJCSA-N	0	0	490.556	3.804	50	30		JHEARN
C#CCOc1c(Br)cc(/C=c2\sc3nc4c(cc(C)cc4C)n3c2=O)cc1OC	ZINC000008425941	554580884	/nfs/dbraw/zinc/58/08/84/554580884.db2.gz	QOYKKJZWAJBJOV-WQRHYEAKSA-N	0	0	469.360	3.857	50	30		JHEARN
CS(=O)(=O)N1CCc2cc(C3=CSC(=C4C=CC(=NC(=O)c5ccco5)C=C4)N3)ccc21	ZINC000008745529	554648734	/nfs/dbraw/zinc/64/87/34/554648734.db2.gz	UQXIPSSNQKLNEG-UHFFFAOYSA-N	0	0	465.556	3.856	50	30		JHEARN
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@H]3c3ccccc3F)oc21	ZINC000008827239	554717061	/nfs/dbraw/zinc/71/70/61/554717061.db2.gz	LVVJYXKFUYIHLM-QHCPKHFHSA-N	0	0	494.519	3.881	50	30		JHEARN
C=CCn1c(Sc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])nnc1C1CCCCC1	ZINC000008829637	554719663	/nfs/dbraw/zinc/71/96/63/554719663.db2.gz	VLHDFUVIZJZCST-UHFFFAOYSA-N	0	0	493.611	3.592	50	30		JHEARN
COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)c(OC)c2)c1	ZINC000008838237	554739880	/nfs/dbraw/zinc/73/98/80/554739880.db2.gz	BMNOJRKOADTAEQ-HSZRJFAPSA-N	0	0	460.486	3.886	50	30		JHEARN
CC(C)Oc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000008857794	554754488	/nfs/dbraw/zinc/75/44/88/554754488.db2.gz	RDSVFQLJTLSITK-JOCHJYFZSA-N	0	0	470.591	3.836	50	30		JHEARN
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1)c1cccc([N+](=O)[O-])c1	ZINC000008859227	554755834	/nfs/dbraw/zinc/75/58/34/554755834.db2.gz	PJZDSXTZZQUBLV-BERPAHOYSA-N	0	0	485.465	3.529	50	30		JHEARN
C=CCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)n1	ZINC000008916135	554810576	/nfs/dbraw/zinc/81/05/76/554810576.db2.gz	NBMVFJDPNLCGMG-UHFFFAOYSA-N	0	0	452.989	3.835	50	30		JHEARN
Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccncc1	ZINC000008926728	554824011	/nfs/dbraw/zinc/82/40/11/554824011.db2.gz	CKFZEIFFVYWZAR-RUZDIDTESA-N	0	0	493.604	3.725	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cc(OC)c(OC)c(OC)c1	ZINC000008926688	554824040	/nfs/dbraw/zinc/82/40/40/554824040.db2.gz	YBHOHFRAIDHAND-LJQANCHMSA-N	0	0	461.898	3.591	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cc(OC)c(OC)c(OC)c1	ZINC000008926699	554824055	/nfs/dbraw/zinc/82/40/55/554824055.db2.gz	XCRYKDMAFZPEQY-HXUWFJFHSA-N	0	0	475.925	3.981	50	30		JHEARN
Cc1cc(C)cc(NC(=O)/C(C#N)=c2\s/c(=C/c3cccs3)c(=O)n2-c2ccccc2)c1	ZINC000008951715	554834985	/nfs/dbraw/zinc/83/49/85/554834985.db2.gz	JYRKXBNXBRIRMP-HVXMNXMMSA-N	0	0	457.580	3.719	50	30		JHEARN
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1cc(OCC)c(OCC)c(OCC)c1	ZINC000009119737	554911340	/nfs/dbraw/zinc/91/13/40/554911340.db2.gz	LMKISDQKMPEAPS-UHFFFAOYSA-N	0	0	462.524	3.932	50	30		JHEARN
COCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccc(Cl)cc1Cl	ZINC000009222979	554992954	/nfs/dbraw/zinc/99/29/54/554992954.db2.gz	WGFFAIIPADLZBQ-VFCFBJKWSA-N	0	0	482.327	3.524	50	30		JHEARN
N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)n1N	ZINC000009283716	555055435	/nfs/dbraw/zinc/05/54/35/555055435.db2.gz	GCHMEEWUBWJHTB-UHFFFAOYSA-N	0	0	450.858	3.516	50	30		JHEARN
N#Cc1ccccc1Sc1ccccc1C(=O)N(C[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1	ZINC000009349443	555116621	/nfs/dbraw/zinc/11/66/21/555116621.db2.gz	QNOURADDPYBXGZ-OALUTQOASA-N	0	0	456.589	3.518	50	30		JHEARN
C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CCCC4)cc2)C[C@@H](C)O1	ZINC000009443886	555216484	/nfs/dbraw/zinc/21/64/84/555216484.db2.gz	CIUBUPYLUSXTCY-HUUCEWRRSA-N	0	0	459.593	3.549	50	30		JHEARN
COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1ccc(-c2ccc(C#N)cc2)cc1	ZINC000009491276	555268521	/nfs/dbraw/zinc/26/85/21/555268521.db2.gz	YUKKLUJHHHVRHS-UHFFFAOYSA-N	0	0	465.531	3.502	50	30		JHEARN
N#Cc1ccc(CSc2nnc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)s2)cc1	ZINC000009512021	555301543	/nfs/dbraw/zinc/30/15/43/555301543.db2.gz	OPBTVERKMPIIJP-UHFFFAOYSA-N	0	0	482.547	3.699	50	30		JHEARN
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)CC1	ZINC000009534052	555328544	/nfs/dbraw/zinc/32/85/44/555328544.db2.gz	ZTPCBMOVCPAVAJ-HXUWFJFHSA-N	0	0	480.615	3.932	50	30		JHEARN
C=CCN(C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1nc(-c2ccccc2)cs1	ZINC000013141085	555337741	/nfs/dbraw/zinc/33/77/41/555337741.db2.gz	NZCTXACUUIAAAP-UHFFFAOYSA-N	0	0	469.588	3.664	50	30		JHEARN
COCCn1cc(C(=O)c2cc(F)ccc2OCC(=O)Nc2ccc3ccccc3c2)cc(C#N)c1=O	ZINC000013164109	555363794	/nfs/dbraw/zinc/36/37/94/555363794.db2.gz	CMZIKOKKMZIUSX-UHFFFAOYSA-N	0	0	499.498	3.907	50	30		JHEARN
N#Cc1ccc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)cc1	ZINC000009665997	555377592	/nfs/dbraw/zinc/37/75/92/555377592.db2.gz	UIXAQAJCCDXNJY-UHFFFAOYSA-N	0	0	475.954	3.572	50	30		JHEARN
CN(C[C@@H]1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1	ZINC000009599557	555419795	/nfs/dbraw/zinc/41/97/95/555419795.db2.gz	IGOQVINFMTYJFC-KRWDZBQOSA-N	0	0	473.620	3.940	50	30		JHEARN
COc1cc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccc(F)cc3)C2)cc(OC)c1OC	ZINC000013540687	555488961	/nfs/dbraw/zinc/48/89/61/555488961.db2.gz	GSOIVDFGTDSZOU-FPTDNZKUSA-N	0	0	450.470	3.859	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(O)c(OC)c1	ZINC000013548471	555490566	/nfs/dbraw/zinc/49/05/66/555490566.db2.gz	XSDDBKLLPJPOBX-QHCPKHFHSA-N	0	0	469.534	3.969	50	30		JHEARN
O=C(CN1C(=O)/C(=N/N=C/c2cc(Br)ccc2O)c2ccccc21)Nc1ccccc1	ZINC000013550283	555491232	/nfs/dbraw/zinc/49/12/32/555491232.db2.gz	XZIWNEDIJUEDEI-UAWVNPCDSA-N	0	0	477.318	3.963	50	30		JHEARN
O=C(C1=C(O)C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1	ZINC000013570628	555508865	/nfs/dbraw/zinc/50/88/65/555508865.db2.gz	QCFNGYMAVUOMCS-SJLPKXTDSA-N	0	0	466.342	3.759	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1)c1ccc(Br)cc1	ZINC000019883831	555528109	/nfs/dbraw/zinc/52/81/09/555528109.db2.gz	BDRRJYKCIFUMAE-OAQYLSRUSA-N	0	0	485.378	3.750	50	30		JHEARN
O=C(/C=C/c1cn(C[C@@H](O)CN2CCOCC2)c2ccccc12)c1ccc(Br)cc1	ZINC000019901318	555535366	/nfs/dbraw/zinc/53/53/66/555535366.db2.gz	JUERSMYNENOUMR-CLNPQZTCSA-N	0	0	469.379	3.993	50	30		JHEARN
C=CCNC(=S)N1CCN([C@H]2c3cccc4cccc(c34)[C@H]2NS(=O)(=O)c2ccccc2)CC1	ZINC000019972563	555574031	/nfs/dbraw/zinc/57/40/31/555574031.db2.gz	RNGULWNDVNHGRR-RPBOFIJWSA-N	0	0	492.670	3.592	50	30		JHEARN
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(Cl)cc1	ZINC000013727776	555601591	/nfs/dbraw/zinc/60/15/91/555601591.db2.gz	CIMLZHYAPDCFFK-HXUWFJFHSA-N	0	0	453.930	3.555	50	30		JHEARN
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1)c1ccc(Cl)cc1Cl	ZINC000013731293	555603842	/nfs/dbraw/zinc/60/38/42/555603842.db2.gz	FZUWEENXYPMYOC-WCJNNELISA-N	0	0	469.415	3.947	50	30		JHEARN
CCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(C/C=C/c2ccccc2)CC1	ZINC000013786103	555618781	/nfs/dbraw/zinc/61/87/81/555618781.db2.gz	JANKJYYEEMFQPY-SRLUVNLFSA-N	0	0	468.605	3.989	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OCC)cc2)cc1	ZINC000020057788	555621134	/nfs/dbraw/zinc/62/11/34/555621134.db2.gz	AARHTLLGBBRHFJ-RUZDIDTESA-N	0	0	494.588	3.785	50	30		JHEARN
N#Cc1ccc(Cn2c3ccsc3c(=O)n(CCC(=O)NCCc3ccc(Cl)cc3)c2=O)cc1	ZINC000010433619	555707772	/nfs/dbraw/zinc/70/77/72/555707772.db2.gz	LHOANRROFMWELY-UHFFFAOYSA-N	0	0	492.988	3.547	50	30		JHEARN
C=CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)c1	ZINC000020219657	555715269	/nfs/dbraw/zinc/71/52/69/555715269.db2.gz	AAWBFNISSGFTBP-XMMPIXPASA-N	0	0	460.530	3.625	50	30		JHEARN
C=CCn1cc(C(=O)NCc2ccccc2)c(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc21	ZINC000020240488	555735533	/nfs/dbraw/zinc/73/55/33/555735533.db2.gz	YBVUSVGARBUANI-UHFFFAOYSA-N	0	0	479.602	3.538	50	30		JHEARN
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(-c3ccccc3Cl)o2)CC1	ZINC000014244089	555745529	/nfs/dbraw/zinc/74/55/29/555745529.db2.gz	IRUGHVQGOVDLHS-UHFFFAOYSA-N	0	0	455.923	3.618	50	30		JHEARN
CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	ZINC000020264069	555746441	/nfs/dbraw/zinc/74/64/41/555746441.db2.gz	XIJAWHHWGMOJAD-VWLOTQADSA-N	0	0	494.588	3.703	50	30		JHEARN
C=CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCN2CCOCC2)cc1	ZINC000020308899	555765289	/nfs/dbraw/zinc/76/52/89/555765289.db2.gz	UXFUIMAEMZHULR-XMMPIXPASA-N	0	0	460.530	3.544	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(Br)c2)c([O-])c1	ZINC000020309684	555767287	/nfs/dbraw/zinc/76/72/87/555767287.db2.gz	QURYBPBEBAXDRG-HXUWFJFHSA-N	0	0	489.366	3.693	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(Br)cc2)c([O-])c1	ZINC000020309679	555767432	/nfs/dbraw/zinc/76/74/32/555767432.db2.gz	UIIHJWRZVSLAAC-HXUWFJFHSA-N	0	0	489.366	3.693	50	30		JHEARN
Cc1ccc(O)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)c1	ZINC000020310499	555768733	/nfs/dbraw/zinc/76/87/33/555768733.db2.gz	LFABIFMLPWQKEN-DEOSSOPVSA-N	0	0	478.589	3.909	50	30		JHEARN
CCOC(=O)CCCC(=O)N1CCN(C[C@@H](OCc2ccc(C#N)cc2)c2cccc(OC)c2)CC1	ZINC000022663469	555941117	/nfs/dbraw/zinc/94/11/17/555941117.db2.gz	JJOXEKXVBFXNME-AREMUKBSSA-N	0	0	493.604	3.702	50	30		JHEARN
C=CCO[C@H](CN1CCN(C(=O)Nc2cc(OC)c(OC)c(OC)c2)CC1)c1cccc(OC)c1	ZINC000022667457	555942246	/nfs/dbraw/zinc/94/22/46/555942246.db2.gz	JTLUGHNWHOEETC-XMMPIXPASA-N	0	0	485.581	3.814	50	30		JHEARN
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)oc1N1CCN(Cc2ccccc2)CC1	ZINC000012421075	555978099	/nfs/dbraw/zinc/97/80/99/555978099.db2.gz	YQDWWIFNKCTLRT-UHFFFAOYSA-N	0	0	491.617	3.710	50	30		JHEARN
N#CCCN(C(=O)COC(=O)C1(c2ccc3c(c2)OCCO3)CCCC1)c1ccccc1F	ZINC000022988825	555995375	/nfs/dbraw/zinc/99/53/75/555995375.db2.gz	PPKOAWIRVGHOCK-UHFFFAOYSA-N	0	0	452.482	3.899	50	30		JHEARN
CCc1cccc(-n2c(SCC(=O)N(CCC#N)c3ccc(F)cc3)nnc2N2CCOCC2)c1	ZINC000012527787	555996355	/nfs/dbraw/zinc/99/63/55/555996355.db2.gz	OYKIQSCPXWDFRD-UHFFFAOYSA-N	0	0	494.596	3.844	50	30		JHEARN
C=CCn1c(Cc2csc(NC(=O)CC[C@H]3Cc4ccccc4NC3=O)n2)n[nH]c1=S	ZINC000023041933	556001424	/nfs/dbraw/zinc/00/14/24/556001424.db2.gz	NGQFMVFCTIKEBR-AWEZNQCLSA-N	0	0	454.581	3.704	50	30		JHEARN
C=CCN1C(=S)N=NC1c1sc(NC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)CCC4)C2)nc1C	ZINC000023111112	556010948	/nfs/dbraw/zinc/01/09/48/556010948.db2.gz	WTWBZGWIDJKARM-MRXNPFEDSA-N	0	0	480.619	3.665	50	30		JHEARN
C=CCO[C@@H](CN1CCN(S(=O)(=O)c2ccc(OC(F)F)cc2)CC1)c1cccc(OC)c1	ZINC000023305137	556039703	/nfs/dbraw/zinc/03/97/03/556039703.db2.gz	XLPZLADVIANUPV-QFIPXVFZSA-N	0	0	482.549	3.547	50	30		JHEARN
C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)/C=C3/N(C)c4ccccc4C3(C)C)cc2)C[C@@H](C)O1	ZINC000012561216	556054049	/nfs/dbraw/zinc/05/40/49/556054049.db2.gz	ITEXILLHVGQCCE-AGDBUHOPSA-N	0	0	454.592	3.979	50	30		JHEARN
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(COc3ccc(Cl)cc3)cc2)CC1	ZINC000012567358	556066315	/nfs/dbraw/zinc/06/63/15/556066315.db2.gz	DROVQMAIXZFKPF-UHFFFAOYSA-N	0	0	495.988	3.937	50	30		JHEARN
COc1ccc(OC)c(S(=O)(=O)N2CCN(Cc3ccc(-c4ccccc4C#N)cc3)CC2)c1	ZINC000023627440	556080756	/nfs/dbraw/zinc/08/07/56/556080756.db2.gz	AJQVINUTZNJKFM-UHFFFAOYSA-N	0	0	477.586	3.749	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nc2sc3c(c2c1=O)CCC3	ZINC000012816288	556115204	/nfs/dbraw/zinc/11/52/04/556115204.db2.gz	RESDASGTQMEQIA-UHFFFAOYSA-N	0	0	457.577	3.881	50	30		JHEARN
C=CCc1ccc(OC[C@@H](O)CN2C(=O)N[C@](C)(c3ccc(CCC)cc3)C2=O)c(OC)c1	ZINC000012900987	556125918	/nfs/dbraw/zinc/12/59/18/556125918.db2.gz	FXMJLGJRRAYRID-HFZDXXHNSA-N	0	0	452.551	3.583	50	30		JHEARN
C=CCc1ccc(OC[C@H](O)CN2C(=O)N[C@](C)(c3ccc(CCC)cc3)C2=O)c(OC)c1	ZINC000012900970	556125948	/nfs/dbraw/zinc/12/59/48/556125948.db2.gz	FXMJLGJRRAYRID-QFQXNSOFSA-N	0	0	452.551	3.583	50	30		JHEARN
CCC(=O)N(c1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@H]2CCCO2)s1)C1CC1	ZINC000024510404	556133082	/nfs/dbraw/zinc/13/30/82/556133082.db2.gz	XKMRAQVRZXXMAM-MRXNPFEDSA-N	0	0	488.639	3.643	50	30		JHEARN
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O	ZINC000016400655	556137794	/nfs/dbraw/zinc/13/77/94/556137794.db2.gz	BINRGTFRQQWMDB-UHFFFAOYSA-N	0	0	493.585	3.586	50	30		JHEARN
CC(C)C(=O)N1CCC(=NOCc2ccc(CON=C3CCN(C(=O)C(C)C)CC3)cc2)CC1	ZINC000012919123	556138222	/nfs/dbraw/zinc/13/82/22/556138222.db2.gz	XVQQUFCLMKXUKH-UHFFFAOYSA-N	0	0	470.614	3.989	50	30		JHEARN
C=CCn1c(SCC(=O)N[C@@H](C)c2cc(OC)ccc2OC)nnc1[C@H]1COc2ccccc2O1	ZINC000024924687	556163783	/nfs/dbraw/zinc/16/37/83/556163783.db2.gz	GWLIDANVDYHJOC-KSFYIVLOSA-N	0	0	496.589	3.963	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nnc1[C@@H]1CCS(=O)(=O)C1	ZINC000024963450	556165310	/nfs/dbraw/zinc/16/53/10/556165310.db2.gz	XKHLSTSBMVYVSF-MRXNPFEDSA-N	0	0	489.648	3.529	50	30		JHEARN
CCCN(CCC)S(=O)(=O)c1cccc(C(=O)O[C@](CC#N)(c2nccn2C)C(F)(F)F)c1	ZINC000024979013	556167462	/nfs/dbraw/zinc/16/74/62/556167462.db2.gz	RMYTXBTXOHVQNO-HXUWFJFHSA-N	0	0	486.516	3.759	50	30		JHEARN
C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)NCc2nnc3ccccn32)ccc1Cl	ZINC000013028043	556221372	/nfs/dbraw/zinc/22/13/72/556221372.db2.gz	GXIRMIRPYGRDPO-UHFFFAOYSA-N	0	0	481.965	3.694	50	30		JHEARN
COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)c(OC)c2)c(C)c1	ZINC000017138413	556224443	/nfs/dbraw/zinc/22/44/43/556224443.db2.gz	MFHALLAIWODLRL-QHCPKHFHSA-N	0	0	460.486	3.891	50	30	biogenic	JHEARN
C[C@H]1CN(c2oc(/C=C3/SC(=S)N(CCc4ccccc4)C3=O)nc2C#N)C[C@H](C)O1	ZINC000027022931	556271644	/nfs/dbraw/zinc/27/16/44/556271644.db2.gz	YPVFASATRXVERZ-CXJPLEHTSA-N	0	0	454.577	3.604	50	30		JHEARN
COc1ccc(C(C)=NNC(=N)S[C@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)cc1	ZINC000018118784	556289841	/nfs/dbraw/zinc/28/98/41/556289841.db2.gz	MLJRIXMLTIBUPP-FZJZADEZSA-N	0	0	475.368	3.771	50	30		JHEARN
COc1ccc(NC(=O)CC2S/C(=N\S(=O)(=O)c3ccccc3)N(c3ccccc3)C2=O)cc1	ZINC000018130528	556292271	/nfs/dbraw/zinc/29/22/71/556292271.db2.gz	DBALLUNYDSGESE-MONKAWABSA-N	0	0	495.582	3.917	50	30		JHEARN
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@H]3c2ccc([N+](=O)[O-])o2)cc1OC	ZINC000018197110	556304100	/nfs/dbraw/zinc/30/41/00/556304100.db2.gz	MBLHVAAUDZPNHN-WLRWDXFRSA-N	0	0	452.423	3.592	50	30		JHEARN
COc1ccc([C@H]2C3C(=O)C[C@H](c4cc(OC)c(OC)c(OC)c4)CC3=Nc3ncnn32)c(OC)c1	ZINC000018198161	556305029	/nfs/dbraw/zinc/30/50/29/556305029.db2.gz	POPVTOPPMIQJPU-SHACYNPGSA-N	0	0	492.532	3.737	50	30		JHEARN
O=c1[nH]c(=O)c2c([nH]1)NC1=C(C(=O)C[C@H](c3cccs3)C1)[C@H]2c1ccc(OC(F)(F)F)cc1	ZINC000018200282	556307782	/nfs/dbraw/zinc/30/77/82/556307782.db2.gz	MKBYGLGQXHYGKT-BDJLRTHQSA-N	0	0	475.448	3.982	50	30		JHEARN
COc1cccc(NC(=O)CC2S/C(=N/S(=O)(=O)c3ccccc3)N(c3ccccc3)C2=O)c1	ZINC000018227817	556313264	/nfs/dbraw/zinc/31/32/64/556313264.db2.gz	GEMODPPJYICMKM-JXDROGBKSA-N	0	0	495.582	3.917	50	30	aggregator	JHEARN
CCOC(=O)Cc1cc(=O)[nH]c(NC(=NC(=O)c2ccccc2)Nc2ccc3ccccc3c2)n1	ZINC000018266405	556317659	/nfs/dbraw/zinc/31/76/59/556317659.db2.gz	OMBGYYGMCDNFRV-UHFFFAOYSA-N	0	0	469.501	3.749	50	30		JHEARN
C=CCN(Cc1ccc(Cl)s1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	ZINC000018890432	556324848	/nfs/dbraw/zinc/32/48/48/556324848.db2.gz	QTXPIAAGDONECC-UHFFFAOYSA-N	0	0	497.038	3.788	50	30		JHEARN
Cc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1	ZINC000013121171	556336295	/nfs/dbraw/zinc/33/62/95/556336295.db2.gz	WJGDLHZWKZKTRP-VWLOTQADSA-N	0	0	474.586	3.553	50	30		JHEARN
O=C(CCN(/N=C/c1cc(Cl)ccc1O)C1=NS(=O)(=O)c2ccccc21)NC1CCCCC1	ZINC000030904698	556387698	/nfs/dbraw/zinc/38/76/98/556387698.db2.gz	JDLJXPMBBOGTSB-MFKUBSTISA-N	0	0	488.997	3.670	50	30		JHEARN
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)c3cccs3)CC2)c1	ZINC000032716898	556473256	/nfs/dbraw/zinc/47/32/56/556473256.db2.gz	RCZJBBRMEFEGHJ-UHFFFAOYSA-N	0	0	495.626	3.728	50	30		JHEARN
CCN(C(=O)[C@@H]1CC(=O)N(c2cc(OC)c(OC)c(OC)c2)C1)[C@H](C)c1ccc(C#N)cc1	ZINC000032800902	556496642	/nfs/dbraw/zinc/49/66/42/556496642.db2.gz	GQCMVQQPIHVFTG-VQIMIIECSA-N	0	0	451.523	3.547	50	30		JHEARN
C=CCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)N(c3nccs3)C3CCCCC3)cc2C1=O	ZINC000032869110	556517007	/nfs/dbraw/zinc/51/70/07/556517007.db2.gz	HAOVUDOAPBDVLF-HNNXBMFYSA-N	0	0	467.547	3.836	50	30		JHEARN
O=[N+]([O-])c1ccc(Nc2nc(N=NCc3cccc(C(F)(F)F)c3)nc(N3CCOCC3)n2)cc1	ZINC000032926553	556543651	/nfs/dbraw/zinc/54/36/51/556543651.db2.gz	KQMRLNAWPFAZSX-MXAYSNPKSA-N	0	0	488.430	3.825	50	30		JHEARN
C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(OC)c(OC)c1	ZINC000008433250	569589610	/nfs/dbraw/zinc/58/96/10/569589610.db2.gz	WZMJZYKSWIKOOD-DEOSSOPVSA-N	0	0	474.517	3.914	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCOC)cc1OC	ZINC000008433289	569589614	/nfs/dbraw/zinc/58/96/14/569589614.db2.gz	FIZSEDGBRQQSFC-JOCHJYFZSA-N	0	0	455.507	3.636	50	30		JHEARN
COc1cc(C(=O)N=C(NCc2c(C)nn(C)c2C)Nc2cccc(C)c2)cc(OC)c1OC	ZINC000032972714	569604472	/nfs/dbraw/zinc/60/44/72/569604472.db2.gz	DHZCMZBWWFVRBS-UHFFFAOYSA-N	0	0	465.554	3.769	50	30		JHEARN
COc1ccc(NC(=NC(=O)c2ccc(C)c(F)c2)NCCc2c(C)nn(C)c2C)cc1OC	ZINC000032973820	569605144	/nfs/dbraw/zinc/60/51/44/569605144.db2.gz	ZKYMOUGXECMYDX-UHFFFAOYSA-N	0	0	467.545	3.942	50	30		JHEARN
C=CCNC(=O)C1(NC(=O)c2ccc(S(=O)(=O)Nc3ccc(OCC)cc3)cc2)CCCCC1	ZINC000062626203	569613600	/nfs/dbraw/zinc/61/36/00/569613600.db2.gz	ZOBWFWMIKJTXSL-UHFFFAOYSA-N	0	0	485.606	3.621	50	30		JHEARN
C=CCN1CCN(C(=O)[C@@H](CC)Oc2ccc3c(c2)[C@@H](c2ccccc2)N(C(C)=O)CC3)CC1	ZINC000034685682	569645153	/nfs/dbraw/zinc/64/51/53/569645153.db2.gz	XDXSOCVRZDKKLI-KAYWLYCHSA-N	0	0	461.606	3.668	50	30		JHEARN
C=C(C)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1ccc(F)cc1	ZINC000034847007	569666925	/nfs/dbraw/zinc/66/69/25/569666925.db2.gz	AFOWBODDVHGEFG-UHFFFAOYSA-N	0	0	474.583	3.763	50	30		JHEARN
Cc1noc(C)c1CSc1ncccc1C(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1	ZINC000034889273	569669057	/nfs/dbraw/zinc/66/90/57/569669057.db2.gz	CIWYQHNBRLXKBA-UHFFFAOYSA-N	0	0	485.591	3.702	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3)C2)[C@@H]1c1cccnc1	ZINC000035349238	569681579	/nfs/dbraw/zinc/68/15/79/569681579.db2.gz	UKHUXAQLZQABPC-UEVCKROQSA-N	0	0	460.530	3.796	50	30		JHEARN
CC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(S(=O)(=O)N=C2CCCN2)cc1	ZINC000035351245	569681636	/nfs/dbraw/zinc/68/16/36/569681636.db2.gz	QESBRKFENNZAGG-QHCPKHFHSA-N	0	0	498.649	3.848	50	30		JHEARN
Cc1ccccc1Oc1nc2ccccc2n2c1nn(CC(=O)Nc1ccc(C#N)cc1)c2=O	ZINC000035424691	569693204	/nfs/dbraw/zinc/69/32/04/569693204.db2.gz	ADAGLYUFARBIBW-UHFFFAOYSA-N	0	0	450.458	3.655	50	30		JHEARN
C=CCc1cc(/C=C2\SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc(OC)c1O	ZINC000095927049	569730506	/nfs/dbraw/zinc/73/05/06/569730506.db2.gz	QWSJGKZTQFYDTB-JWGURIENSA-N	0	0	493.585	3.514	50	30		JHEARN
CCNC(NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-])=[NH+]CC	ZINC000096308759	569740202	/nfs/dbraw/zinc/74/02/02/569740202.db2.gz	PPJZMFWCVWKLHC-QHCPKHFHSA-N	0	0	466.582	3.724	50	30		JHEARN
O=C(N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000097944902	569746694	/nfs/dbraw/zinc/74/66/94/569746694.db2.gz	QWRQZNYNQCVTJH-UHFFFAOYSA-N	0	0	453.261	3.712	50	30		JHEARN
CCOC(=O)CN=C(Nc1ccc(F)cc1)S[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1=O	ZINC000097965279	569748017	/nfs/dbraw/zinc/74/80/17/569748017.db2.gz	AQIKFSYRFYROEX-QGZVFWFLSA-N	0	0	463.918	3.685	50	30		JHEARN
CCOc1cc(N2CCOCC2)c(OCC)cc1NN=C(C(C)=O)C(=O)Nc1ccccc1Cl	ZINC000100232490	569755989	/nfs/dbraw/zinc/75/59/89/569755989.db2.gz	DVXICKBEKJJZAG-NFFVHWSESA-N	0	0	488.972	3.970	50	30		JHEARN
O=C1c2ccccc2C(=O)C1C1=C2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]2[C@H](c2ccccn2)N1	ZINC000100393480	569758689	/nfs/dbraw/zinc/75/86/89/569758689.db2.gz	JLNZNZMKGBPMOQ-SBHAEUEKSA-N	0	0	469.884	3.518	50	30		JHEARN
CCOC(=O)C1=C(Nc2cccc(OC)c2)SC(=Cc2c(O)cc(OC)cc2OC)C1=O	ZINC000036258367	569758927	/nfs/dbraw/zinc/75/89/27/569758927.db2.gz	RINIYYNLRRLFCM-XDHOZWIPSA-N	0	0	457.504	3.962	50	30		JHEARN
CCCCCCCN1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2NCCO)SC1=S	ZINC000100854884	569772481	/nfs/dbraw/zinc/77/24/81/569772481.db2.gz	YNJOATHBFXMTKG-SAPNQHFASA-N	0	0	460.625	3.579	50	30		JHEARN
CCCCCCCN1C(=O)/C(=C\c2c(=O)n3cc(C)ccc3nc2NCCO)SC1=S	ZINC000100854888	569772548	/nfs/dbraw/zinc/77/25/48/569772548.db2.gz	ZXIBUXODVIEUID-GHRIWEEISA-N	0	0	460.625	3.579	50	30		JHEARN
N#C/C(C(=O)Nc1ccc(Cl)cc1Cl)=c1/s/c(=C/c2ccncc2)c(=O)n1-c1ccccc1	ZINC000100989117	569778744	/nfs/dbraw/zinc/77/87/44/569778744.db2.gz	ZCNJYCBTHNPFHK-AMKMWETESA-N	0	0	493.375	3.743	50	30		JHEARN
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(Br)c2)cc1	ZINC000101100191	569782714	/nfs/dbraw/zinc/78/27/14/569782714.db2.gz	UMSQUZRIWCFYKU-JBCNATCCSA-N	0	0	485.378	3.511	50	30		JHEARN
COc1ccc([C@@H]2Nc3ncnn3[C@H](c3ccccc3)[C@H]2NC=C2C(=O)CC(C)(C)CC2=O)cc1	ZINC000101299305	569790272	/nfs/dbraw/zinc/79/02/72/569790272.db2.gz	YHSGKYOUZNRUQU-CCDWMCETSA-N	0	0	471.561	3.843	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCOCC3)N2[C@H]1c1cc(C)ccc1C	ZINC000101710179	569803171	/nfs/dbraw/zinc/80/31/71/569803171.db2.gz	LPMJDHSQISCVKD-QHCPKHFHSA-N	0	0	467.591	3.856	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(OC)cc1OC	ZINC000101918668	569807895	/nfs/dbraw/zinc/80/78/95/569807895.db2.gz	MMUKTECHWONOGB-OAJKGFPOSA-N	0	0	483.561	3.803	50	30		JHEARN
Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)ccc1OCC(C)C	ZINC000102175549	569810804	/nfs/dbraw/zinc/81/08/04/569810804.db2.gz	VETMNUJWHFURHT-NPJIAGGLSA-N	0	0	493.604	3.569	50	30		JHEARN
O=C(N=C(NCc1cccnc1)Nc1ccc(Br)cc1)c1ccc2c(c1)OCO2	ZINC000046127239	569844727	/nfs/dbraw/zinc/84/47/27/569844727.db2.gz	KMZORBMNJWLWFL-UHFFFAOYSA-N	0	0	453.296	3.971	50	30		JHEARN
CCc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2cccc(Br)c2)cc1	ZINC000046135144	569845043	/nfs/dbraw/zinc/84/50/43/569845043.db2.gz	MHTBBGIVHYUCIM-UHFFFAOYSA-N	0	0	459.388	3.542	50	30		JHEARN
Cc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2cccc(Br)c2)cc1C	ZINC000046135108	569845123	/nfs/dbraw/zinc/84/51/23/569845123.db2.gz	OXUSFIAWFMKEJC-UHFFFAOYSA-N	0	0	459.388	3.596	50	30		JHEARN
O=C1c2ccccc2C(=O)C1C1=C2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]2[C@@H](c2ccccn2)N1	ZINC000215705275	569877480	/nfs/dbraw/zinc/87/74/80/569877480.db2.gz	JLNZNZMKGBPMOQ-SFHLNBCPSA-N	0	0	469.884	3.518	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@@H]1c1ccc(OC)c(OC)c1	ZINC000217618038	569880619	/nfs/dbraw/zinc/88/06/19/569880619.db2.gz	XPYGHKKHRUEJIE-UJUVCNOISA-N	0	0	497.569	3.699	50	30		JHEARN
C=CCOC[C@H](O)CN(CC=C)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C	ZINC000230111535	570045101	/nfs/dbraw/zinc/04/51/01/570045101.db2.gz	LVAJJECLVILEKJ-ISKFKSNPSA-N	0	0	484.662	3.921	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@H]2c1ccc(O)cc1	ZINC000239310264	570050693	/nfs/dbraw/zinc/05/06/93/570050693.db2.gz	IGVFMMYSNNMKMI-CFJRQAHESA-N	0	0	491.540	3.627	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc2c(c1)OCO2	ZINC000239339218	570051104	/nfs/dbraw/zinc/05/11/04/570051104.db2.gz	LVZAWGXKFNVHAI-DLQQFWPKSA-N	0	0	467.518	3.514	50	30		JHEARN
C=CCN1C(=O)[C@]2(SC1=S)[C@H](c1cccc(F)c1)CN(C)[C@]21c2cc(F)ccc2N(C)C1=O	ZINC000245247531	570059417	/nfs/dbraw/zinc/05/94/17/570059417.db2.gz	UXQCSAHOXKOJMJ-GKVQRAMASA-N	0	0	485.581	3.651	50	30		JHEARN
COc1ccc([C@@H]2[C@H](C(=O)c3cccc(OC)c3)N3c4ccccc4C=C[C@@H]3[C@]2(C#N)C(N)=O)cc1	ZINC000248122412	570074658	/nfs/dbraw/zinc/07/46/58/570074658.db2.gz	FSDQMRLYHLHGGW-AQWTWLKTSA-N	0	0	479.536	3.950	50	30		JHEARN
Cc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2C=NN=C2NC(=O)CS2)cc1C	ZINC000252595510	570084397	/nfs/dbraw/zinc/08/43/97/570084397.db2.gz	CBGNJLUZPNTMOB-UHFFFAOYSA-N	0	0	453.545	3.777	50	30		JHEARN
COc1ccc(C(=O)Oc2ccc(C=NNS(=O)(=O)c3ccc(C)cc3)cc2OC)cc1	ZINC000252623532	570087835	/nfs/dbraw/zinc/08/78/35/570087835.db2.gz	OTKCFNKIOUAJFH-UHFFFAOYSA-N	0	0	454.504	3.544	50	30		JHEARN
CC(=O)Nc1ccc(C(C)N=Nc2nc(Nc3cc(C)ccc3C)nc(N3CCOCC3)n2)cc1	ZINC000252628900	570088981	/nfs/dbraw/zinc/08/89/81/570088981.db2.gz	TUIUQXCJBQEAEJ-UHFFFAOYSA-N	0	0	474.569	3.863	50	30		JHEARN
CCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)c1=NC(=O)c1ccccc1OCC	ZINC000252671947	570092687	/nfs/dbraw/zinc/09/26/87/570092687.db2.gz	ORQDEKWEOCJDKQ-UHFFFAOYSA-N	0	0	455.518	3.769	50	30		JHEARN
COc1ccc([C@H]2O[C@@H]2C(=O)c2c(Br)c(OC)c3c(c2OC)OCO3)cc1OC	ZINC000253471662	570099515	/nfs/dbraw/zinc/09/95/15/570099515.db2.gz	WYCAVTDVMLMKGF-CRAIPNDOSA-N	0	0	467.268	3.535	50	30		JHEARN
COC(=O)[C@@H]1CCCN1C(=O)CO/N=C1\C=C2CC[C@@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	ZINC000253498865	570100782	/nfs/dbraw/zinc/10/07/82/570100782.db2.gz	ADIJLNHTNIIQSP-KGWWFLHBSA-N	0	0	472.626	3.847	50	30	biogenic	JHEARN
CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCCc5c[nH]cn5)CC[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000253533645	570103295	/nfs/dbraw/zinc/10/32/95/570103295.db2.gz	OTISSVUPJCZLPE-PJGWXIGNSA-N	0	0	496.652	3.724	50	30	biogenic	JHEARN
C=C1[C@H](C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]2(O)[C@H](/C=C/C[C@H](C)CCC[C@H]2CCC(=O)O2)[C@@H]1O	ZINC000253591976	570104108	/nfs/dbraw/zinc/10/41/08/570104108.db2.gz	VJQJWFGRYRQFRH-UJWWQWIASA-N	0	0	481.633	3.716	50	30		JHEARN
C=CCN(CC=C)C(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N(CCc2ccccc2OC)C3=O)C1	ZINC000299757452	570174243	/nfs/dbraw/zinc/17/42/43/570174243.db2.gz	JRQWLJNDDHTXSX-JOCHJYFZSA-N	0	0	487.600	3.951	50	30		JHEARN
COC(=O)c1ccc(C=Nn2c(N)c(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)cc1	ZINC000334158152	570184177	/nfs/dbraw/zinc/18/41/77/570184177.db2.gz	UDSATBIHTCKHSE-GWMVIXMHSA-N	0	0	491.554	3.512	50	30		JHEARN
N#Cc1cn(Cc2ccc(Cl)cc2)c(=O)n(Cc2ncc(C(F)(F)F)cc2Cl)c1=O	ZINC000003116895	194227796	/nfs/dbraw/zinc/22/77/96/194227796.db2.gz	SNJOAGLKDGVEQC-UHFFFAOYSA-N	0	0	455.223	3.699	50	30		JHEARN
COCCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nc2ccccc2c1=O	ZINC000003295586	194270180	/nfs/dbraw/zinc/27/01/80/194270180.db2.gz	PFKVAYCGDDTMPP-UHFFFAOYSA-N	0	0	468.604	3.976	50	30		JHEARN
C=CCn1c(=O)c2c(nc1SCC(=O)c1ccc3c(c1)NC(=O)CO3)sc1c2CCCC1	ZINC000003326987	194283810	/nfs/dbraw/zinc/28/38/10/194283810.db2.gz	LGAYZIQGVMVPDT-UHFFFAOYSA-N	0	0	467.572	3.829	50	30		JHEARN
CCn1cc(C(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)c(=O)c2ccc(C)nc21	ZINC000003361077	194300419	/nfs/dbraw/zinc/30/04/19/194300419.db2.gz	OQUOMOYWBXLXMQ-UHFFFAOYSA-N	0	0	462.560	3.993	50	30		JHEARN
CCn1c(SCC(=O)C(C(=O)OC)=C2Nc3ccccc3N2)nnc1-c1ccccc1OC	ZINC000003379191	194309210	/nfs/dbraw/zinc/30/92/10/194309210.db2.gz	HXFZPJBTYLPLGQ-UHFFFAOYSA-N	0	0	465.535	3.557	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=C2S[C@@H](CC)C(=O)N2[C@@H]1c1ccc(OC(C)=O)c(OCC)c1	ZINC000003636891	194346101	/nfs/dbraw/zinc/34/61/01/194346101.db2.gz	XCJMLEBEJCQWKC-AZUAARDMSA-N	0	0	458.536	3.779	50	30		JHEARN
C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C/C(=O)CCC[C@@H](C)C/C=C/[C@H]3[C@@H]1O	ZINC000004175678	194382663	/nfs/dbraw/zinc/38/26/63/194382663.db2.gz	ZMAODHOXRBLOQO-TZVKRXPSSA-N	0	0	477.601	3.700	50	30	in-vitro	JHEARN
CCCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@]12c1cc(Br)ccc1NC2=O	ZINC000004112082	194379716	/nfs/dbraw/zinc/37/97/16/194379716.db2.gz	MGSFSLMRHVOZNK-HSZRJFAPSA-N	0	0	489.366	3.826	50	30		JHEARN
C/C(=N/S(=O)(=O)c1ccc(C)cc1)N1CCN(S(=O)(=O)c2ccccc2)[C@@H]1c1ccccc1	ZINC000004112508	194379921	/nfs/dbraw/zinc/37/99/21/194379921.db2.gz	HGTLIOQXGDYNPD-OVCMAUDMSA-N	0	0	483.615	3.807	50	30		JHEARN
N#Cc1ccc(NC(=O)CNc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCCC2)cc1	ZINC000009130817	194561098	/nfs/dbraw/zinc/56/10/98/194561098.db2.gz	OZNXMTDHYULENN-UHFFFAOYSA-N	0	0	481.622	3.774	50	30		JHEARN
COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccc(C#N)cc2F)c1	ZINC000009907904	195018681	/nfs/dbraw/zinc/01/86/81/195018681.db2.gz	BSJVDVMYQTXNQD-UHFFFAOYSA-N	0	0	486.503	3.699	50	30		JHEARN
CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@@H](CCC(=O)NCc3ccccc3F)C2)cc1	ZINC000012612713	195054362	/nfs/dbraw/zinc/05/43/62/195054362.db2.gz	BTTJJSAFBIAMOB-NRFANRHFSA-N	0	0	450.554	3.897	50	30		JHEARN
C[C@H](Sc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1	ZINC000012634782	195066362	/nfs/dbraw/zinc/06/63/62/195066362.db2.gz	YFXNSCCZGFELPK-NWDGAFQWSA-N	0	0	489.566	3.827	50	30		JHEARN
N#Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)cc1Cl	ZINC000012770577	195117225	/nfs/dbraw/zinc/11/72/25/195117225.db2.gz	UMMBNYDQKWAXEX-UHFFFAOYSA-N	0	0	465.893	3.936	50	30		JHEARN
CSc1ccc(CNC(=O)c2cccc(NC(=O)Cn3c(C)cc(C)c(C#N)c3=O)c2)cc1	ZINC000021354194	195297274	/nfs/dbraw/zinc/29/72/74/195297274.db2.gz	YVWSRFFEPSBCLG-UHFFFAOYSA-N	0	0	460.559	3.627	50	30		JHEARN
Cc1cccc(N2CCN(C(=O)c3ccc(NC(=O)Cn4c(C)cc(C)c(C#N)c4=O)cc3)CC2)c1C	ZINC000021354805	195297293	/nfs/dbraw/zinc/29/72/93/195297293.db2.gz	CHBKESQQRVSEIT-UHFFFAOYSA-N	0	0	497.599	3.555	50	30		JHEARN
Cc1cc(C)n(CC(=O)Nc2ccc(C(=O)NCc3ccc(C(F)(F)F)cc3)cc2)c(=O)c1C#N	ZINC000021354679	195297332	/nfs/dbraw/zinc/29/73/32/195297332.db2.gz	WBWZSZQXZZOGBY-UHFFFAOYSA-N	0	0	482.462	3.924	50	30		JHEARN
C=CCN1C2=C(C(=O)N([C@@H](C)C(=O)Nc3ccc(F)cc3)C2)[C@@H](c2ccccc2Cl)NC1=O	ZINC000096279436	130023526	/nfs/dbraw/zinc/02/35/26/130023526.db2.gz	KVYUGSBXQMVUBG-LHSJRXKWSA-N	0	0	468.916	3.855	50	30		JHEARN
CCCc1nc(N2CCN(CC(=O)Nc3ccccc3OC)CC2)c(C#N)c2c1COC(C)(C)C2	ZINC000096318466	130063441	/nfs/dbraw/zinc/06/34/41/130063441.db2.gz	QMYDAEKMXVHRBA-UHFFFAOYSA-N	0	0	477.609	3.526	50	30		JHEARN
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC(C)C)cc2)cc1	ZINC000102374152	130124191	/nfs/dbraw/zinc/12/41/91/130124191.db2.gz	MDVBIWRCJBDGLQ-SBXHHDGASA-N	0	0	464.562	3.536	50	30		JHEARN
CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000102374291	130124588	/nfs/dbraw/zinc/12/45/88/130124588.db2.gz	WDOZISAWWPEDJT-SBXHHDGASA-N	0	0	464.562	3.618	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccncc2)cc1Cl	ZINC000102522534	130174976	/nfs/dbraw/zinc/17/49/76/130174976.db2.gz	NCBBVLWXFOUYQG-MRJHHRETSA-N	0	0	466.925	3.842	50	30		JHEARN
CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCOC)c1	ZINC000102549846	130202782	/nfs/dbraw/zinc/20/27/82/130202782.db2.gz	JZLBQCMKTHJPQD-AYWGPLOBSA-N	0	0	467.518	3.705	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccccc1OC	ZINC000102557805	130206863	/nfs/dbraw/zinc/20/68/63/130206863.db2.gz	KJFPVHHVMKYYPC-VQUVXCFPSA-N	0	0	453.535	3.794	50	30		JHEARN
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@]23c2ccccc2N(CCC)C3=O)cc1	ZINC000102557761	130206959	/nfs/dbraw/zinc/20/69/59/130206959.db2.gz	GGMKMHJNBANIIK-PWBNPAGMSA-N	0	0	492.572	3.844	50	30		JHEARN
CCOc1cc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccco2)ccc1O	ZINC000102587200	130217202	/nfs/dbraw/zinc/21/72/02/130217202.db2.gz	MFHKLQBAEYMFRK-MRJHHRETSA-N	0	0	464.430	3.914	50	30		JHEARN
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3cccc(Cl)c3)ccc2O1	ZINC000102646177	130229769	/nfs/dbraw/zinc/22/97/69/130229769.db2.gz	GEZOEGAIXJRDLG-IYGWJSLMSA-N	0	0	496.991	3.807	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc1	ZINC000102714178	130260236	/nfs/dbraw/zinc/26/02/36/130260236.db2.gz	HCTVBAPCIQYDFG-SBXHHDGASA-N	0	0	489.528	3.565	50	30		JHEARN
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccs2)c1C	ZINC000102739561	130284614	/nfs/dbraw/zinc/28/46/14/130284614.db2.gz	VLZVBASHIQAHPQ-QOJBNDRUSA-N	0	0	465.531	3.887	50	30		JHEARN
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1	ZINC000102799401	130308142	/nfs/dbraw/zinc/30/81/42/130308142.db2.gz	UUAHJFWYUQWONV-UDOZCRMJSA-N	0	0	455.894	3.727	50	30		JHEARN
C[C@H]1CCc2c(C#N)c(NC(=O)c3ccc(S(=O)(=O)N(C)C[C@H]4CCCO4)cc3)sc2C1	ZINC000102875004	130346959	/nfs/dbraw/zinc/34/69/59/130346959.db2.gz	ZRZJNFVCFSPKOJ-DOTOQJQBSA-N	0	0	473.620	3.796	50	30		JHEARN
CN(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)cc1	ZINC000102892121	130374248	/nfs/dbraw/zinc/37/42/48/130374248.db2.gz	SHNSAQUWENWRIV-SBXHHDGASA-N	0	0	471.513	3.541	50	30		JHEARN
C#CCOC[C@H](O)CN(CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1OC	ZINC000036302728	518308151	/nfs/dbraw/zinc/30/81/51/518308151.db2.gz	KXUGVZSVWJHTBX-HSZRJFAPSA-N	0	0	493.604	3.695	50	30		JHEARN
C#CCOc1ccc([C@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccccc2)n3C)cc1OC	ZINC000046016907	518329938	/nfs/dbraw/zinc/32/99/38/518329938.db2.gz	VNOUURWGWZSKSJ-GOSISDBHSA-N	0	0	461.543	3.567	50	30		JHEARN
C#CCOc1cccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3ccc(OC)cc3)n2)c1	ZINC000015867991	518332375	/nfs/dbraw/zinc/33/23/75/518332375.db2.gz	PRYWHKKMNNXWBV-NRFANRHFSA-N	0	0	466.501	3.527	50	30		JHEARN
C#CCOc1cccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3ccc(F)cc3)n2)c1	ZINC000021726708	518333813	/nfs/dbraw/zinc/33/38/13/518333813.db2.gz	PMQAIEMBLRIUNF-HXUWFJFHSA-N	0	0	454.465	3.658	50	30		JHEARN
C=C(Cl)CSc1nnc(CCNC(=O)[C@@H]2CCOC(C)(C)C2)n1-c1ccc(OC)cc1	ZINC000012247929	518651286	/nfs/dbraw/zinc/65/12/86/518651286.db2.gz	WOABUSZCZRTTBE-MRXNPFEDSA-N	0	0	465.019	3.984	50	30		JHEARN
C=CCN(CC(=O)N1CCN(c2ccc(-c3ccc(F)cc3)nn2)CC1)C(=O)c1ccccc1Cl	ZINC000035710425	518747971	/nfs/dbraw/zinc/74/79/71/518747971.db2.gz	WYWKJFOZYRZYKX-UHFFFAOYSA-N	0	0	493.970	3.913	50	30		JHEARN
C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C[C@@H](O)COCC(C)C	ZINC000036309886	518751097	/nfs/dbraw/zinc/75/10/97/518751097.db2.gz	DBJIBOFWADNLAH-QPPBQGQZSA-N	0	0	490.641	3.914	50	30		JHEARN
C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C[C@H](O)COC(C)C	ZINC000036309169	518752036	/nfs/dbraw/zinc/75/20/36/518752036.db2.gz	LTPBJOYZOLKENR-XUZZJYLKSA-N	0	0	472.651	3.835	50	30		JHEARN
C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)C[C@H](O)COC	ZINC000036309263	518752208	/nfs/dbraw/zinc/75/22/08/518752208.db2.gz	OUCKCYMDPBWTIX-XUZZJYLKSA-N	0	0	472.651	3.872	50	30		JHEARN
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3cc(OC)c(OC)cc3s2)cc1	ZINC000016047688	518773312	/nfs/dbraw/zinc/77/33/12/518773312.db2.gz	LOTWGZSAWUQMAI-UHFFFAOYSA-N	0	0	473.576	3.929	50	30		JHEARN
C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC(=O)N2CCCC2)ccc1Cl	ZINC000009127725	518816712	/nfs/dbraw/zinc/81/67/12/518816712.db2.gz	PQHSYIUHVAUVHU-UHFFFAOYSA-N	0	0	462.955	3.501	50	30		JHEARN
C=CCN1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2C[C@H](C)C[C@@H](C)C2)SC1=S	ZINC000009170752	518830034	/nfs/dbraw/zinc/83/00/34/518830034.db2.gz	XQMGFSJEASRBES-GECXBNKPSA-N	0	0	454.621	3.872	50	30		JHEARN
C=CCN1C(=O)[C@]2(SC1=S)[C@@H](c1cccc(OC)c1)CN(C)[C@]21c2cc(F)ccc2N(C)C1=O	ZINC000015970653	518848538	/nfs/dbraw/zinc/84/85/38/518848538.db2.gz	YQUCBZNVCRATCF-BTZRARBUSA-N	0	0	497.617	3.520	50	30		JHEARN
C=CCN1C2=C(C(=O)N(CC(=O)NCC(C)C)C2)[C@@H](c2cccc(Oc3ccccc3)c2)NC1=O	ZINC000035969626	518854227	/nfs/dbraw/zinc/85/42/27/518854227.db2.gz	NCGCENOZSBMZTO-RUZDIDTESA-N	0	0	474.561	3.600	50	30		JHEARN
C=CCN1C2=C(C(=O)N([C@@H](C(=O)NC3CC3)c3ccccc3)C2)[C@H](c2ccc(Cl)cc2)NC1=O	ZINC000035968548	518855831	/nfs/dbraw/zinc/85/58/31/518855831.db2.gz	QMDLBWCATTXVAW-XZOQPEGZSA-N	0	0	476.964	3.709	50	30		JHEARN
C=CCN1C2=C(C(=O)N([C@H](CC(C)C)C(=O)N(C)CC)C2)[C@H](c2ccccc2C(F)(F)F)NC1=O	ZINC000035971730	518858201	/nfs/dbraw/zinc/85/82/01/518858201.db2.gz	RTEIVWBASDMLRL-NQIIRXRSSA-N	0	0	492.542	3.947	50	30		JHEARN
C=CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(C)c(F)c1)=C(O)C(=O)N2C[C@@H]1CCCO1	ZINC000009557493	518879350	/nfs/dbraw/zinc/87/93/50/518879350.db2.gz	WUHMWYPTZKHWBI-XRHLQHRESA-N	0	0	476.504	3.578	50	30		JHEARN
C=CCN1c2ccccc2[C@]2(c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2C[C@H]2CCCO2)C1=O	ZINC000016753231	518880944	/nfs/dbraw/zinc/88/09/44/518880944.db2.gz	JDTSZDWMUITLAS-WRHNGFHOSA-N	0	0	470.525	3.821	50	30	biogenic	JHEARN
C=CCNC(=O)[C@H](C)Sc1nc2cc(S(=O)(=O)N(CC)CC)ccc2n1CCCC	ZINC000021604175	518925916	/nfs/dbraw/zinc/92/59/16/518925916.db2.gz	JTGRCCUONTXOPA-INIZCTEOSA-N	0	0	452.646	3.650	50	30		JHEARN
C=CCNC(=O)c1ccccc1NC(=S)NC(=O)CCCC(=O)OCCCc1ccccc1	ZINC000012137368	518943085	/nfs/dbraw/zinc/94/30/85/518943085.db2.gz	RSZIWXKAOKECMC-UHFFFAOYSA-N	0	0	467.591	3.762	50	30		JHEARN
C=CCNS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccc(OCCC(C)C)c2)cc1	ZINC000012137293	518958063	/nfs/dbraw/zinc/95/80/63/518958063.db2.gz	MXEINDYNUACUSN-UHFFFAOYSA-N	0	0	461.609	3.703	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(F)cccc3Cl)c(=O)n2[C@@H]1c1ccc(OC)cc1	ZINC000002279609	518970628	/nfs/dbraw/zinc/97/06/28/518970628.db2.gz	JZXKXMYGEHIIBV-VLOXRPPESA-N	0	0	498.963	3.766	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2F)cc1C	ZINC000008433245	519019838	/nfs/dbraw/zinc/01/98/38/519019838.db2.gz	HSNISDFKZOROLS-DEOSSOPVSA-N	0	0	480.536	3.609	50	30		JHEARN
C=CCn1c(=O)c2c3c(sc2nc1SCC(=O)Nc1ccc(F)cc1[N+](=O)[O-])CCC3	ZINC000009438633	519159336	/nfs/dbraw/zinc/15/93/36/519159336.db2.gz	CKLZRXQTANRKKS-UHFFFAOYSA-N	0	0	460.512	3.911	50	30		JHEARN
C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1	ZINC000009262140	519178015	/nfs/dbraw/zinc/17/80/15/519178015.db2.gz	OUUXWZUBCJLLQM-UHFFFAOYSA-N	0	0	498.540	3.523	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1[C@H]1COc2ccccc2O1	ZINC000009111777	519217138	/nfs/dbraw/zinc/21/71/38/519217138.db2.gz	CBACUHPNIJKYRV-JOCHJYFZSA-N	0	0	493.589	3.544	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2cccc(C(C)=O)c2)nc2nc(N(CC)CC)sc2c1=O	ZINC000065320049	519221122	/nfs/dbraw/zinc/22/11/22/519221122.db2.gz	YKKOHTATRXNKJG-UHFFFAOYSA-N	0	0	471.608	3.819	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2nnc(SCC)s2)nc2c3ccccc3[nH]c2c1=O	ZINC000020605388	519227335	/nfs/dbraw/zinc/22/73/35/519227335.db2.gz	NFDYDKKWRVHXDW-UHFFFAOYSA-N	0	0	458.594	3.758	50	30		JHEARN
C=CCn1c(SCc2cc(=O)n3c(C)csc3n2)nnc1[C@@H]1COc2ccccc2O1	ZINC000009257985	519236864	/nfs/dbraw/zinc/23/68/64/519236864.db2.gz	OMEWWKCTGZGHQZ-KRWDZBQOSA-N	0	0	453.549	3.647	50	30		JHEARN
C=CCn1cc(C(=O)NC2CCC(C)CC2)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21	ZINC000009731202	519275955	/nfs/dbraw/zinc/27/59/55/519275955.db2.gz	PFKAUDDIAMMRLB-UHFFFAOYSA-N	0	0	459.612	3.527	50	30		JHEARN
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)cc1	ZINC000009209600	519762365	/nfs/dbraw/zinc/76/23/65/519762365.db2.gz	ULFZUCIPZXDAEP-JOCHJYFZSA-N	0	0	470.591	3.693	50	30		JHEARN
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1	ZINC000009160188	519762368	/nfs/dbraw/zinc/76/23/68/519762368.db2.gz	RSWNYUXHZSPHPB-DEOSSOPVSA-N	0	0	482.552	3.771	50	30		JHEARN
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2F)cc1C	ZINC000021486968	520329001	/nfs/dbraw/zinc/32/90/01/520329001.db2.gz	KYZDJKHEKMDKMF-XMMPIXPASA-N	0	0	482.552	3.833	50	30		JHEARN
CCOC(=O)c1sc(N=NC(C(=O)OCC)C(=O)c2ccccc2)c(C(=O)OCC)c1C	ZINC000011612128	520396384	/nfs/dbraw/zinc/39/63/84/520396384.db2.gz	HXIRHKDTQPJNRS-XQNSMLJCSA-N	0	0	460.508	3.624	50	30		JHEARN
CCOC(=O)C(C(=O)OCC)C(NC(=O)Nc1cc(F)ccc1C)(C(F)(F)F)C(F)(F)F	ZINC000012412200	520406627	/nfs/dbraw/zinc/40/66/27/520406627.db2.gz	LGBRGUMYMYDGAE-UHFFFAOYSA-N	0	0	476.345	3.861	50	30		JHEARN
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000019938389	520422363	/nfs/dbraw/zinc/42/23/63/520422363.db2.gz	QUQQURZJPHMIDZ-XMMPIXPASA-N	0	0	464.562	3.694	50	30		JHEARN
CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	ZINC000009302135	520465364	/nfs/dbraw/zinc/46/53/64/520465364.db2.gz	WDGXYZFFVAVAHP-NPJIAGGLSA-N	0	0	494.588	3.628	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1N1CCC(C(=O)OCC)CC1	ZINC000008622497	520498438	/nfs/dbraw/zinc/49/84/38/520498438.db2.gz	ZDBHPZBPWCDVAH-DEOSSOPVSA-N	0	0	466.578	3.997	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1C(F)(F)F	ZINC000035877255	520503226	/nfs/dbraw/zinc/50/32/26/520503226.db2.gz	MFTVFIXMSFCEPN-ONUMYQOESA-N	0	0	451.441	3.882	50	30		JHEARN
CCOc1cc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCOC)ccc1O	ZINC000009356653	520774627	/nfs/dbraw/zinc/77/46/27/520774627.db2.gz	NMVOIVGTXLBPMV-JOCHJYFZSA-N	0	0	455.507	3.803	50	30		JHEARN
CCOc1ccc(-n2c(SCC(=O)N[C@](C)(C#N)C(C)C)nnc2-c2cccnc2)cc1	ZINC000002628102	520832650	/nfs/dbraw/zinc/83/26/50/520832650.db2.gz	WKBWKIVQFDLLFC-HSZRJFAPSA-N	0	0	450.568	3.875	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OCC)cc2)cc1	ZINC000009123622	520843569	/nfs/dbraw/zinc/84/35/69/520843569.db2.gz	OJWXTRWRNZVCKK-NPJIAGGLSA-N	0	0	494.588	3.628	50	30		JHEARN
CCCCOc1ccc(/C=N/N(CCC(=O)NC(C)(C)C)C2=NS(=O)(=O)c3ccccc32)cc1	ZINC000009905641	520854835	/nfs/dbraw/zinc/85/48/35/520854835.db2.gz	ZFRLVALXCMUAKY-NLRVBDNBSA-N	0	0	484.622	3.955	50	30		JHEARN
CCOc1ccc(Br)cc1[C@@H]1C(C(=O)OC)=C(N)OC2=C1C(=O)CC(C)(C)C2	ZINC000001148458	520865806	/nfs/dbraw/zinc/86/58/06/520865806.db2.gz	XZZISTGUVCZBLI-INIZCTEOSA-N	0	0	450.329	3.948	50	30		JHEARN
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)NC(=O)C[C@H]2c1ccc(OC)c(OC)c1	ZINC000012412984	521089351	/nfs/dbraw/zinc/08/93/51/521089351.db2.gz	BIAIUIVLHQMJOU-KIMHZCHSSA-N	0	0	455.532	3.559	50	30		JHEARN
CCOc1ccc(NC(=O)[C@H]2CC(=O)N(CC)/C(=N/c3ccc(C(=O)OC)cc3)S2)cc1	ZINC000013424109	521108786	/nfs/dbraw/zinc/10/87/86/521108786.db2.gz	GFZFDSFCMKOPBR-APPAOHSRSA-N	0	0	455.536	3.852	50	30		JHEARN
CCOC(=O)[C@@H]1CCCN(CCOc2ccc3c(c2)O/C(=C\c2ccc(OC)cc2)C3=O)C1	ZINC000011865138	521115187	/nfs/dbraw/zinc/11/51/87/521115187.db2.gz	NDZNKTHCJRJZMB-YPFLROGLSA-N	0	0	451.519	3.965	50	30		JHEARN
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCOC)cc1OC	ZINC000009086274	521267918	/nfs/dbraw/zinc/26/79/18/521267918.db2.gz	KYGSFQZBELTJMI-QFIPXVFZSA-N	0	0	455.507	3.717	50	30		JHEARN
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C)cc2)c1C	ZINC000009308703	521359586	/nfs/dbraw/zinc/35/95/86/521359586.db2.gz	UIAOBGXOOWAAHZ-QHCPKHFHSA-N	0	0	490.560	3.982	50	30		JHEARN
CCN1C(C(=O)c2ccccc2)=C(OC(=O)COc2ccc(OC)cc2)c2ccccc2S1(=O)=O	ZINC000008612261	521542064	/nfs/dbraw/zinc/54/20/64/521542064.db2.gz	QSAHJPFEVGKZEC-UHFFFAOYSA-N	0	0	493.537	3.893	50	30		JHEARN
CCCn1c2ccc(S(=O)(=O)N3CCOCC3)cc2nc1SCc1ccccc1C#N	ZINC000023444938	521637165	/nfs/dbraw/zinc/63/71/65/521637165.db2.gz	APPRBFGXUOVIFY-UHFFFAOYSA-N	0	0	456.593	3.631	50	30		JHEARN
CCNC(=O)[C@@H]1CC(=O)N(CCc2ccc(OC)c(OC)c2)/C(=N/c2ccc(F)cc2)S1	ZINC000012469949	521744638	/nfs/dbraw/zinc/74/46/38/521744638.db2.gz	IFZXQCMJCNKBAP-UOODYVSWSA-N	0	0	459.543	3.543	50	30		JHEARN
CC[C@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1	ZINC000022699847	521852661	/nfs/dbraw/zinc/85/26/61/521852661.db2.gz	YOROMCUQUMIFJE-FDDCHVKYSA-N	0	0	484.622	3.721	50	30		JHEARN
CN(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)cc1	ZINC000009424027	522243567	/nfs/dbraw/zinc/24/35/67/522243567.db2.gz	NWDPSBRHDUVNQM-HSZRJFAPSA-N	0	0	460.486	3.895	50	30		JHEARN
COCc1cc(C)nc(N=NCc2ccc(OCC(=O)Nc3ccccc3OC)c(OC)c2)c1C#N	ZINC000004106488	522918260	/nfs/dbraw/zinc/91/82/60/522918260.db2.gz	CSERLVWWWBBBHW-CCVNUDIWSA-N	0	0	489.532	3.889	50	30		JHEARN
COc1cc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccc([N+](=O)[O-])cc3)C2)cc(OC)c1OC	ZINC000018198126	522959262	/nfs/dbraw/zinc/95/92/62/522959262.db2.gz	FHGAOYWCDNPZMK-JLCFBVMHSA-N	0	0	477.477	3.628	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000006458861	523277002	/nfs/dbraw/zinc/27/70/02/523277002.db2.gz	BAXQIPNIJDHRAS-FQEVSTJZSA-N	0	0	466.446	3.964	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cccc(OC)c1OC	ZINC000009293032	523280591	/nfs/dbraw/zinc/28/05/91/523280591.db2.gz	IWTMACXJXDANMK-NRFANRHFSA-N	0	0	455.507	3.636	50	30		JHEARN
COc1ccc(Br)c(CN=Nc2nc(NCc3ccccc3)nc(N3CCOCC3)n2)c1	ZINC000012419816	523479310	/nfs/dbraw/zinc/47/93/10/523479310.db2.gz	WAOZTRDHUAZUQI-MFKUBSTISA-N	0	0	498.385	3.537	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccccc1OC	ZINC000020569567	523662472	/nfs/dbraw/zinc/66/24/72/523662472.db2.gz	KJFPVHHVMKYYPC-FSJXIACGSA-N	0	0	453.535	3.794	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(OC)cc1	ZINC000020569540	523662587	/nfs/dbraw/zinc/66/25/87/523662587.db2.gz	VBHRPQVUOXZALY-FSJXIACGSA-N	0	0	453.535	3.794	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(N(C)C)cc1	ZINC000020363531	523662927	/nfs/dbraw/zinc/66/29/27/523662927.db2.gz	SWOQGWSKBZGDIY-GNOCETLISA-N	0	0	466.578	3.851	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cccc([N+](=O)[O-])c1	ZINC000020569556	523663160	/nfs/dbraw/zinc/66/31/60/523663160.db2.gz	LHBZELCOCGQSJR-LPLGYCIKSA-N	0	0	468.506	3.694	50	30		JHEARN
COc1ccc(C(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccc(Cl)cc3)cc2OC)cc1	ZINC000002520105	523773527	/nfs/dbraw/zinc/77/35/27/523773527.db2.gz	BLVSIYIRKZPSEV-ZVHZXABRSA-N	0	0	474.922	3.889	50	30		JHEARN
CCc1ccc(OCC(=O)N2CCN(CC(=O)Nc3nnc(-c4ccccc4C)s3)CC2)cc1	ZINC000021704529	524001909	/nfs/dbraw/zinc/00/19/09/524001909.db2.gz	KQTUVVXBSKQICF-UHFFFAOYSA-N	0	0	479.606	3.887	50	30		JHEARN
COC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(OC)c2)c1C	ZINC000009360089	524021046	/nfs/dbraw/zinc/02/10/46/524021046.db2.gz	QFYAIBNACUCNET-JOCHJYFZSA-N	0	0	475.501	3.600	50	30		JHEARN
CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000016266173	524033594	/nfs/dbraw/zinc/03/35/94/524033594.db2.gz	QFDPNPLEWXUUFG-XMMPIXPASA-N	0	0	482.552	3.697	50	30		JHEARN
CCc1cccc(NC(=S)N=NCc2cn(CC)c3ccc(S(=O)(=O)N4CCOCC4)cc23)c1	ZINC000015974105	524071010	/nfs/dbraw/zinc/07/10/10/524071010.db2.gz	NRVGQEGJOVOVGX-PCLIKHOPSA-N	0	0	499.662	3.976	50	30		JHEARN
Cc1cccc(-c2nnc(NC(=O)CN3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)s2)c1	ZINC000021704746	524124051	/nfs/dbraw/zinc/12/40/51/524124051.db2.gz	RBVTZLOEKVXHIC-UHFFFAOYSA-N	0	0	492.026	3.761	50	30		JHEARN
COc1cccc([C@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCCN2CCOCC2)c1	ZINC000016247583	524172092	/nfs/dbraw/zinc/17/20/92/524172092.db2.gz	JTIUPWLYEJNOSO-DEOSSOPVSA-N	0	0	464.562	3.613	50	30		JHEARN
Cc1ccc(CCNC(=O)CCCn2c(=O)c3ccccc3n(Cc3ccccc3C#N)c2=O)cc1	ZINC000008593445	524325646	/nfs/dbraw/zinc/32/56/46/524325646.db2.gz	GFQLDNNVRKRQPR-UHFFFAOYSA-N	0	0	480.568	3.531	50	30		JHEARN
Cc1cc(C)n(CC(=O)Nc2ccccc2C(=O)NCc2cccc(Br)c2)c(=O)c1C#N	ZINC000033048835	524513440	/nfs/dbraw/zinc/51/34/40/524513440.db2.gz	VFTRWMQIRZHIJB-UHFFFAOYSA-N	0	0	493.361	3.668	50	30		JHEARN
COc1ccc(OC)c(/C=C2\Oc3c(cc4c(c3C)OCN(CCCN3CCOCC3)C4)C2=O)c1	ZINC000020714163	524799855	/nfs/dbraw/zinc/79/98/55/524799855.db2.gz	LPLARIPYMGXYSH-IWIPYMOSSA-N	0	0	480.561	3.503	50	30		JHEARN
C[C@H]1C[C@@]2(CC(C)(C)C1)NC(=O)N(CC(=O)OCC(=O)C=C1N(C)c3ccccc3C1(C)C)C2=O	ZINC000009985550	524863629	/nfs/dbraw/zinc/86/36/29/524863629.db2.gz	YCROLRZQWSWFBY-BLEKLLNTSA-N	0	0	481.593	3.547	50	30		JHEARN
COc1ccc(S(=O)(=O)N/N=C/c2cc(Br)c(OC(C)C)c(OC)c2)cc1	ZINC000020549888	525017218	/nfs/dbraw/zinc/01/72/18/525017218.db2.gz	LCTWOKXYIXOMRO-RGVLZGJSSA-N	0	0	457.346	3.566	50	30		JHEARN
COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)cc1	ZINC000009461214	525389621	/nfs/dbraw/zinc/38/96/21/525389621.db2.gz	IFDXIJBKIREUNQ-QHCPKHFHSA-N	0	0	458.470	3.640	50	30		JHEARN
COc1ccc([C@H]2c3c4nc(-c5ccccn5)nn4cnc3OC3=C2C(=O)CCC3)cc1OC	ZINC000009043565	525440020	/nfs/dbraw/zinc/44/00/20/525440020.db2.gz	SUVUSOCEDWWMMO-HXUWFJFHSA-N	0	0	455.474	3.735	50	30		JHEARN
Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCC(=O)Nc3ccccc3Cl)cc2)cc1	ZINC000001219182	525515479	/nfs/dbraw/zinc/51/54/79/525515479.db2.gz	QSKMAGPGFOVPHM-ZVHZXABRSA-N	0	0	457.939	3.978	50	30		JHEARN
Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CN2CCN(Cc3ccc(Cl)s3)CC2)c1C#N	ZINC000022799004	525682339	/nfs/dbraw/zinc/68/23/39/525682339.db2.gz	KZZGUHUABGDVKV-SFHVURJKSA-N	0	0	476.046	3.627	50	30		JHEARN
Cc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000006499332	525789808	/nfs/dbraw/zinc/78/98/08/525789808.db2.gz	FTALPZNDGBOUPU-XMMPIXPASA-N	0	0	464.562	3.693	50	30		JHEARN
C[C@H](OC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)C(=O)Nc1sccc1C#N	ZINC000016715839	525888488	/nfs/dbraw/zinc/88/84/88/525888488.db2.gz	YTMHOIGJSCDDEP-ZDUSSCGKSA-N	0	0	481.983	3.632	50	30		JHEARN
Cc1nn(CC(C)C)c2sc(C(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)cc12	ZINC000014128912	526271854	/nfs/dbraw/zinc/27/18/54/526271854.db2.gz	AMFRJRLMYYEMQE-UHFFFAOYSA-N	0	0	459.597	3.785	50	30		JHEARN
O=C(CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1cccs1)N1CCOCC1	ZINC000021722611	526383779	/nfs/dbraw/zinc/38/37/79/526383779.db2.gz	FGFQUQODHJEENU-RUZDIDTESA-N	0	0	465.575	3.894	50	30		JHEARN
N#CCCN(C(=O)COC(=O)[C@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc21)c1ccccc1	ZINC000020854893	526448651	/nfs/dbraw/zinc/44/86/51/526448651.db2.gz	WCJQIVRQNNMVGY-GOTSBHOMSA-N	0	0	459.546	3.872	50	30		JHEARN
N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Br)cc2)cc1	ZINC000003264859	526456300	/nfs/dbraw/zinc/45/63/00/526456300.db2.gz	DTPPMJAXLXASLW-UHFFFAOYSA-N	0	0	461.341	3.519	50	30		JHEARN
N#C[C@@H]1OC[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1	ZINC000003843097	526501929	/nfs/dbraw/zinc/50/19/29/526501929.db2.gz	ZGWLZPXCCWSPTJ-UARRHKHWSA-N	0	0	471.465	3.586	50	30		JHEARN
N#Cc1c(NC(=O)CS(=O)(=O)c2ccccc2)sc2c1CCN(Cc1ccccc1)C2	ZINC000016048007	526529833	/nfs/dbraw/zinc/52/98/33/526529833.db2.gz	SFXDZRAWHNTPFH-UHFFFAOYSA-N	0	0	451.573	3.590	50	30		JHEARN
N#Cc1c(=O)[n-]c(SCC(=O)N2CC[NH+](C34CC5CC(CC(C5)C3)C4)CC2)nc1-c1ccccc1	ZINC000012376870	526529867	/nfs/dbraw/zinc/52/98/67/526529867.db2.gz	CUOQCVDFZPNWOS-UHFFFAOYSA-N	0	0	489.645	3.926	50	30		JHEARN
N#Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cc(-c4noc(C5CCC5)n4)cs3)CC2)c1	ZINC000065035112	526716912	/nfs/dbraw/zinc/71/69/12/526716912.db2.gz	SYOZVBVLBRMJNR-UHFFFAOYSA-N	0	0	497.602	3.977	50	30		JHEARN
N#Cc1cccc(S(=O)(=O)N2CCC(c3nnc(C(=O)Nc4ccc(F)cc4F)s3)CC2)c1	ZINC000033114188	526730705	/nfs/dbraw/zinc/73/07/05/526730705.db2.gz	DIDZVJQYFYXSLA-UHFFFAOYSA-N	0	0	489.529	3.509	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(F)cc1)c1ccc(Cl)cc1	ZINC000009173153	526951734	/nfs/dbraw/zinc/95/17/34/526951734.db2.gz	QOBACYUXJDRWJA-JBCNATCCSA-N	0	0	458.917	3.623	50	30		JHEARN
O=C(CSc1ncc(C(F)(F)F)cc1Cl)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1	ZINC000013039665	527068542	/nfs/dbraw/zinc/06/85/42/527068542.db2.gz	LKVVBTWYFVMEGF-UHFFFAOYSA-N	0	0	492.932	3.955	50	30		JHEARN
Cc1nc2c(cnn2C(C)C)cc1C(=O)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1	ZINC000022699855	527100664	/nfs/dbraw/zinc/10/06/64/527100664.db2.gz	XUFWASPEEPXOKM-UHFFFAOYSA-N	0	0	468.583	3.824	50	30		JHEARN
O=C(NC=NOCc1ccccc1)C1=NO[C@@H](CNc2ncc(C(F)(F)F)cc2Cl)C1	ZINC000020365856	527660840	/nfs/dbraw/zinc/66/08/40/527660840.db2.gz	QTZQJXFFINFZJK-CQSZACIVSA-N	0	0	455.824	3.587	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C)o2)cc1Cl	ZINC000102534688	536565511	/nfs/dbraw/zinc/56/55/11/536565511.db2.gz	ZQAIPTPVZLNABI-YDJIHCHBSA-N	0	0	455.898	3.959	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1	ZINC000000623191	553712333	/nfs/dbraw/zinc/71/23/33/553712333.db2.gz	JKBLWFSUMNMWEU-UEVCKROQSA-N	0	0	461.514	3.629	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc2c(c1)OCO2	ZINC000000709625	553765650	/nfs/dbraw/zinc/76/56/50/553765650.db2.gz	ZACANYVGOMUDRH-SSOJOUAXSA-N	0	0	477.513	3.967	50	30		JHEARN
CCOC(=O)c1c(C#N)c(SCC(=O)Nc2ccc(OC)c(OC)c2)nc2c1CCCC2	ZINC000000803977	553784460	/nfs/dbraw/zinc/78/44/60/553784460.db2.gz	KLUGOKKCGUFQFI-UHFFFAOYSA-N	0	0	455.536	3.757	50	30		JHEARN
COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)c(OC)c1	ZINC000000906250	553838411	/nfs/dbraw/zinc/83/84/11/553838411.db2.gz	XHFBZLYKFBLITF-FQEVSTJZSA-N	0	0	453.520	3.630	50	30		JHEARN
CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(COCC(F)(F)F)c1	ZINC000000996286	553897956	/nfs/dbraw/zinc/89/79/56/553897956.db2.gz	KWGFBMFZNXEPSB-QGZVFWFLSA-N	0	0	455.429	3.628	50	30		JHEARN
C=CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3)c(Br)c2)C(=O)NC1=S	ZINC000001012756	553899806	/nfs/dbraw/zinc/89/98/06/553899806.db2.gz	OBUMEKDSVCZZCZ-LFIBNONCSA-N	0	0	457.349	3.841	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc(OC)c1	ZINC000001019367	553900147	/nfs/dbraw/zinc/90/01/47/553900147.db2.gz	UEEFPPJAORYZBD-AGILITTLSA-N	0	0	491.540	3.638	50	30		JHEARN
COC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(OC)c1	ZINC000001059988	553902409	/nfs/dbraw/zinc/90/24/09/553902409.db2.gz	IOMBTTAVFMYBAN-OAQYLSRUSA-N	0	0	452.482	3.797	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1F	ZINC000001135795	553915066	/nfs/dbraw/zinc/91/50/66/553915066.db2.gz	XLDGQMGASJSGMC-NRFANRHFSA-N	0	0	463.421	3.916	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(OC)c(OC)c2)cc1	ZINC000001451005	553973835	/nfs/dbraw/zinc/97/38/35/553973835.db2.gz	JOBUPLXWWCKAPW-NRFANRHFSA-N	0	0	450.447	3.792	50	30		JHEARN
CCOC(=O)c1sc2nc(C)n(/N=C/c3ccc(OC(=O)c4cccnc4)cc3)c(=O)c2c1C	ZINC000001465379	553976273	/nfs/dbraw/zinc/97/62/73/553976273.db2.gz	GVPONYHGBVHGHZ-RPPGKUMJSA-N	0	0	476.514	3.748	50	30		JHEARN
CC1(C)c2[nH]c3ccccc3c2C[C@H]2C(=O)N(/N=C/c3cccc(Br)c3)CC(=O)N21	ZINC000002155718	554072259	/nfs/dbraw/zinc/07/22/59/554072259.db2.gz	SAHJHYWZQWBHEE-BPDXMKQKSA-N	0	0	465.351	3.795	50	30	biogenic	JHEARN
COC[C@H](C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(Cl)c2)CC1	ZINC000002336312	554154132	/nfs/dbraw/zinc/15/41/32/554154132.db2.gz	MOUOFZDYUCIFIY-FXAWDEMLSA-N	0	0	479.968	3.795	50	30		JHEARN
COCCn1cc(C(=O)c2ccccc2OC(=O)c2cccc(C(F)(F)F)c2)cc(C#N)c1=O	ZINC000002659939	554273753	/nfs/dbraw/zinc/27/37/53/554273753.db2.gz	NZKFRYFSYKWZIR-UHFFFAOYSA-N	0	0	470.403	3.835	50	30		JHEARN
COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(COCC(F)(F)F)c1	ZINC000002739902	554321002	/nfs/dbraw/zinc/32/10/02/554321002.db2.gz	AFKVXVMPYUPPAU-KRWDZBQOSA-N	0	0	469.456	3.874	50	30		JHEARN
CC1=C(C(=O)N2CCOCC2)[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1	ZINC000002796794	554350759	/nfs/dbraw/zinc/35/07/59/554350759.db2.gz	JEQXITFJMLTRIT-HXUWFJFHSA-N	0	0	459.930	3.711	50	30		JHEARN
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)N[C@@H](C)c1ccccc1	ZINC000002859382	554385943	/nfs/dbraw/zinc/38/59/43/554385943.db2.gz	MTWJSSFPPGRSMR-INIZCTEOSA-N	0	0	453.543	3.503	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(OC)c(OC)c1	ZINC000008383896	554567378	/nfs/dbraw/zinc/56/73/78/554567378.db2.gz	HJALDDSWYLIOHX-IQMFZBJNSA-N	0	0	467.518	3.642	50	30		JHEARN
CC(=CN=Nc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N2CCOCC2)n1)Cc1ccccc1	ZINC000008386811	554569664	/nfs/dbraw/zinc/56/96/64/554569664.db2.gz	ARGLDMXMGGYVCX-KFEXCUEZSA-N	0	0	460.498	3.861	50	30		JHEARN
COc1ccc2ccccc2c1[C@@H]1C(C(C)=O)=C(C)N=c2sc(=Cc3ccc(O)cc3)c(=O)n21	ZINC000008425911	554580837	/nfs/dbraw/zinc/58/08/37/554580837.db2.gz	YHAWWZKDDVHZQS-MLJBDGAYSA-N	0	0	470.550	3.692	50	30		JHEARN
COc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)cc(OC)c1OC	ZINC000008744178	554647209	/nfs/dbraw/zinc/64/72/09/554647209.db2.gz	FUOHWOUDNQFECB-HXUWFJFHSA-N	0	0	466.515	3.947	50	30		JHEARN
C=CCc1c2c3ccnc4c3n(c2ccc1OCC(=O)NCCCOC)c(=O)c1ccccc14	ZINC000008792448	554685993	/nfs/dbraw/zinc/68/59/93/554685993.db2.gz	OAHNWJMVMNVSQP-UHFFFAOYSA-N	0	0	455.514	3.852	50	30	biogenic	JHEARN
Cc1ccc(C)c(Nc2nc(=NN=Cc3cc([N+](=O)[O-])ccc3F)nc(N3CCOCC3)[nH]2)c1	ZINC000008809831	554689165	/nfs/dbraw/zinc/68/91/65/554689165.db2.gz	WCMQUOFAEQJJCK-CFRMEGHHSA-N	0	0	466.477	3.562	50	30		JHEARN
Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccnc1	ZINC000008818301	554701952	/nfs/dbraw/zinc/70/19/52/554701952.db2.gz	WENIVGDTEQBBOJ-RUZDIDTESA-N	0	0	493.604	3.725	50	30		JHEARN
O=C(c1ccccc1)C1C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Cl)c(Cl)c1	ZINC000008834785	554732831	/nfs/dbraw/zinc/73/28/31/554732831.db2.gz	KJDPOWRHITXLES-FQEVSTJZSA-N	0	0	461.345	3.904	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Br)c3)c(=O)n2[C@H]1c1ccccc1	ZINC000008834764	554732860	/nfs/dbraw/zinc/73/28/60/554732860.db2.gz	XFNPDSBOCFHJMN-CURYZJDOSA-N	0	0	495.398	3.727	50	30		JHEARN
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(OC)c2)cc1	ZINC000008858519	554755475	/nfs/dbraw/zinc/75/54/75/554755475.db2.gz	CLNSKUVWZZMSON-RUZDIDTESA-N	0	0	494.588	3.785	50	30		JHEARN
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)s1	ZINC000008859461	554756046	/nfs/dbraw/zinc/75/60/46/554756046.db2.gz	HNLDHPMUPINUBN-IBGZPJMESA-N	0	0	475.998	3.714	50	30		JHEARN
Ic1ccccc1CN=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1	ZINC000008872288	554768567	/nfs/dbraw/zinc/76/85/67/554768567.db2.gz	ODCBCHOARUDIGC-PXLXIMEGSA-N	0	0	491.381	3.903	50	30		JHEARN
N#Cc1c(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)sc2c1CCCC2	ZINC000008878567	554773994	/nfs/dbraw/zinc/77/39/94/554773994.db2.gz	WTXAHEFJZSBBOD-UHFFFAOYSA-N	0	0	489.509	3.683	50	30		JHEARN
C=CCn1c(SCc2ccc(C)cc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	ZINC000008899535	554790532	/nfs/dbraw/zinc/79/05/32/554790532.db2.gz	DIEQWLWAUGWMKW-UHFFFAOYSA-N	0	0	470.620	3.753	50	30		JHEARN
CCOC(=O)[C@](NN/C(=N/c1ccc(C)cc1)C(F)(F)F)(NC(=O)c1ccccc1)C(F)(F)F	ZINC000008951260	554833930	/nfs/dbraw/zinc/83/39/30/554833930.db2.gz	JXSNREOOIVBYKH-LJQANCHMSA-N	0	0	490.404	3.933	50	30		JHEARN
O=[N+]([O-])c1cccc(S(=O)(=O)N(OS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)c1	ZINC000009096906	554895547	/nfs/dbraw/zinc/89/55/47/554895547.db2.gz	YTZLLISAAAFXRL-UHFFFAOYSA-N	0	0	468.896	3.764	50	30		JHEARN
CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@@H](c2ccc(C#N)cc2)NC(=S)N1C[C@H]1CCCO1	ZINC000009124912	554916565	/nfs/dbraw/zinc/91/65/65/554916565.db2.gz	HBLHJPAPDPAIJA-IFMALSPDSA-N	0	0	477.546	3.789	50	30		JHEARN
N#Cc1ccccc1S(=O)(=O)N1CCN(c2nc(-c3ccccc3)nc3ccccc32)CC1	ZINC000009127387	554922438	/nfs/dbraw/zinc/92/24/38/554922438.db2.gz	FJKVUHLXWSFDDL-UHFFFAOYSA-N	0	0	455.543	3.679	50	30		JHEARN
CCn1c(SCC(=O)OCC(=O)Nc2sccc2C#N)nnc1-c1ccc(Cl)cc1	ZINC000009284831	555058710	/nfs/dbraw/zinc/05/87/10/555058710.db2.gz	UXPZTBHBRDOQCT-UHFFFAOYSA-N	0	0	461.956	3.826	50	30		JHEARN
CC(CCc1ccccc1)N=Nc1nc2c(c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)n1C	ZINC000009328385	555099056	/nfs/dbraw/zinc/09/90/56/555099056.db2.gz	BSWBTMHUVVFOAK-JVWAILMASA-N	0	0	464.957	3.556	50	30		JHEARN
COCCOC(=O)c1c(N)c(C(=O)Nc2cccc(C#N)c2)sc1Nc1ccc(C)cc1C	ZINC000009440868	555211384	/nfs/dbraw/zinc/21/13/84/555211384.db2.gz	LHUNRVNPADVPES-OAQYLSRUSA-N	0	0	464.547	3.762	50	30		JHEARN
COc1ccc(-n2c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C#N)nnc2-c2ccncc2)cc1	ZINC000009442417	555214248	/nfs/dbraw/zinc/21/42/48/555214248.db2.gz	NCWCQRYJRDHYAB-UHFFFAOYSA-N	0	0	487.501	3.849	50	30		JHEARN
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1	ZINC000009492091	555271220	/nfs/dbraw/zinc/27/12/20/555271220.db2.gz	WARWISMJHYITNJ-UHFFFAOYSA-N	0	0	459.571	3.613	50	30		JHEARN
C=CCNc1nc(C(=O)OCC(=O)c2cc(C)n(Cc3ccc4c(c3)OCO4)c2C)cs1	ZINC000013147716	555347026	/nfs/dbraw/zinc/34/70/26/555347026.db2.gz	XTJBMQNCGGZEOK-UHFFFAOYSA-N	0	0	453.520	3.976	50	30		JHEARN
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1ccccc1C(=O)c1ccc2c(c1)OCCO2	ZINC000013165032	555367560	/nfs/dbraw/zinc/36/75/60/555367560.db2.gz	KQGRBIULJSZLJL-UHFFFAOYSA-N	0	0	492.509	3.738	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC)cc2)c(C)c1	ZINC000013427178	555400333	/nfs/dbraw/zinc/40/03/33/555400333.db2.gz	RBVBKVOEVUEGBZ-RUZDIDTESA-N	0	0	494.588	3.703	50	30		JHEARN
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H](c4nc5ccccc5s4)C3)CC2)cc1	ZINC000009783784	555505289	/nfs/dbraw/zinc/50/52/89/555505289.db2.gz	USXOTFOHGALYEO-FQEVSTJZSA-N	0	0	494.642	3.975	50	30		JHEARN
Cc1cccc(C=CC(=O)c2ccc(N3C(=O)C[C@H](SC(=S)N4CCOCC4)C3=O)cc2)c1	ZINC000013576847	555516193	/nfs/dbraw/zinc/51/61/93/555516193.db2.gz	KRVQTSUVQIIVPT-FNNZQJQASA-N	0	0	480.611	3.873	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3cccs3)C2)[C@H]1c1cccc(OC)c1	ZINC000019857840	555518984	/nfs/dbraw/zinc/51/89/84/555518984.db2.gz	UHACTSFCGPUNLY-ORYQWCPZSA-N	0	0	467.543	3.690	50	30		JHEARN
COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccn1	ZINC000013693470	555588344	/nfs/dbraw/zinc/58/83/44/555588344.db2.gz	ODBNZPDJCSGXIS-FQEVSTJZSA-N	0	0	452.898	3.609	50	30		JHEARN
Cc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000020025013	555602916	/nfs/dbraw/zinc/60/29/16/555602916.db2.gz	OBMSSNADUVRNDU-NRFANRHFSA-N	0	0	485.378	3.668	50	30		JHEARN
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1)c1ccc(Cl)cc1Cl	ZINC000013731299	555603793	/nfs/dbraw/zinc/60/37/93/555603793.db2.gz	FZUWEENXYPMYOC-WLUNRTAJSA-N	0	0	469.415	3.947	50	30		JHEARN
C=CCSc1nnc2c3sc4nc(N5CCOCC5)c5c(c4c3ncn12)CC(C)(C)OC5	ZINC000020029577	555604921	/nfs/dbraw/zinc/60/49/21/555604921.db2.gz	NHELUUBIWBNWSV-UHFFFAOYSA-N	0	0	468.608	3.853	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)cc1	ZINC000020065451	555625127	/nfs/dbraw/zinc/62/51/27/555625127.db2.gz	OTHABKUONCKLIY-XMMPIXPASA-N	0	0	464.562	3.729	50	30		JHEARN
CCc1ccc(S(=O)(=O)/N=C2\S/C(=C\c3ccc(OC)c(OC)c3)C(=O)N2CC)cc1	ZINC000013843769	555632644	/nfs/dbraw/zinc/63/26/44/555632644.db2.gz	YJUOSBIULCDUAM-DJOYVXLESA-N	0	0	460.577	3.947	50	30		JHEARN
C=CCc1ccc(OCCOc2ccc(Br)cc2/C=N/NC(N)=S)c(OC)c1	ZINC000013898814	555645429	/nfs/dbraw/zinc/64/54/29/555645429.db2.gz	XJDNAMOYTGTSTH-YDZHTSKRSA-N	0	0	464.385	3.811	50	30		JHEARN
Cc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN2CCOCC2)o1	ZINC000020149987	555665721	/nfs/dbraw/zinc/66/57/21/555665721.db2.gz	CCUSPNLYQMZXQA-JOCHJYFZSA-N	0	0	450.491	3.635	50	30		JHEARN
COc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000020150216	555666616	/nfs/dbraw/zinc/66/66/16/555666616.db2.gz	BWDJMNKYICJCNT-DEOSSOPVSA-N	0	0	476.529	3.742	50	30		JHEARN
CCOc1ccc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000020171396	555680857	/nfs/dbraw/zinc/68/08/57/555680857.db2.gz	HVUDZIFALFQCEY-NRQRNVFDSA-N	0	0	476.573	3.786	50	30		JHEARN
CCc1ccc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000020171771	555681308	/nfs/dbraw/zinc/68/13/08/555681308.db2.gz	XDEFRNBFAMKDRD-VFADQQBUSA-N	0	0	460.574	3.949	50	30		JHEARN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(OC)c1	ZINC000020190814	555691763	/nfs/dbraw/zinc/69/17/63/555691763.db2.gz	GEKIXVXMOPRBJX-ZKYUUJBMSA-N	0	0	473.591	3.605	50	30		JHEARN
CCCOc1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000020193056	555693871	/nfs/dbraw/zinc/69/38/71/555693871.db2.gz	NCYSCQUBSOXUCN-QFIPXVFZSA-N	0	0	499.633	3.849	50	30		JHEARN
N#Cc1cccc(COC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c1	ZINC000010533528	555723397	/nfs/dbraw/zinc/72/33/97/555723397.db2.gz	QSKZPFCTUOZNAG-UHFFFAOYSA-N	0	0	452.454	3.721	50	30		JHEARN
CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1	ZINC000020262821	555745070	/nfs/dbraw/zinc/74/50/70/555745070.db2.gz	IEUZFSXJJCTEGV-RUZDIDTESA-N	0	0	494.588	3.785	50	30		JHEARN
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000020263535	555745900	/nfs/dbraw/zinc/74/59/00/555745900.db2.gz	YRKQVHQAFUJCCV-RUZDIDTESA-N	0	0	494.588	3.785	50	30		JHEARN
COc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C)cc2)cc1Cl	ZINC000020264406	555746424	/nfs/dbraw/zinc/74/64/24/555746424.db2.gz	CVQSBPUHKIAUOK-QFIPXVFZSA-N	0	0	470.953	3.568	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2cccc(OC(C)C)c2)c([O-])c1	ZINC000020309709	555767197	/nfs/dbraw/zinc/76/71/97/555767197.db2.gz	OXMXXRKQBVMVOE-HSZRJFAPSA-N	0	0	468.550	3.718	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(Br)c2)c([O-])c1	ZINC000020309687	555767255	/nfs/dbraw/zinc/76/72/55/555767255.db2.gz	QURYBPBEBAXDRG-FQEVSTJZSA-N	0	0	489.366	3.693	50	30		JHEARN
Cc1c(C)n(Cc2ccccc2)c(NC(=O)CN(C)Cc2ccccc2N2CCOCC2)c1C#N	ZINC000015039002	555865737	/nfs/dbraw/zinc/86/57/37/555865737.db2.gz	NKJKPQPTCJUCMI-UHFFFAOYSA-N	0	0	471.605	3.932	50	30		JHEARN
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)oc1NCc1ccc2c(c1)OCO2	ZINC000012421102	555978136	/nfs/dbraw/zinc/97/81/36/555978136.db2.gz	FGYHPDPNUNECPY-UHFFFAOYSA-N	0	0	466.519	3.729	50	30		JHEARN
CC(=O)Nc1cccc(-n2c(SCc3nc4ccccc4c(=O)n3CC#N)nnc2C2CC2)c1	ZINC000023139600	556021280	/nfs/dbraw/zinc/02/12/80/556021280.db2.gz	QGHOLKORIAJTBO-UHFFFAOYSA-N	0	0	471.546	3.629	50	30		JHEARN
C=CCNC(=O)CN1CCN(Cn2nc(-c3ccccc3Cl)n(C3CCCC3)c2=S)CC1	ZINC000023257323	556035947	/nfs/dbraw/zinc/03/59/47/556035947.db2.gz	POIZVBXHQHTSIA-UHFFFAOYSA-N	0	0	475.062	3.727	50	30		JHEARN
C=CCNC(=S)N1CCN([C@@H]2c3cccc4cccc(c34)[C@H]2NS(=O)(=O)c2ccccc2)CC1	ZINC000012560364	556052212	/nfs/dbraw/zinc/05/22/12/556052212.db2.gz	RNGULWNDVNHGRR-JWQCQUIFSA-N	0	0	492.670	3.592	50	30		JHEARN
C=CCc1ccccc1OC[C@@H](O)CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O	ZINC000024095232	556121360	/nfs/dbraw/zinc/12/13/60/556121360.db2.gz	OQYUILHXLRFETA-RBJSKKJNSA-N	0	0	456.542	3.845	50	30		JHEARN
C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(C)c12	ZINC000012890479	556125031	/nfs/dbraw/zinc/12/50/31/556125031.db2.gz	VSZRBDPJPLXWBC-UXHICEINSA-N	0	0	474.557	3.715	50	30	biogenic	JHEARN
N#Cc1cn(C2CC2)c(=O)n(CC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)c1=O	ZINC000012947709	556158277	/nfs/dbraw/zinc/15/82/77/556158277.db2.gz	BLKASZYSMFOTHF-UHFFFAOYSA-N	0	0	452.923	3.660	50	30		JHEARN
C=CCn1c(SCC(=O)NCC(C)(C)N2CCOCC2)nnc1-c1ccc(Cl)cc1Cl	ZINC000024922730	556163089	/nfs/dbraw/zinc/16/30/89/556163089.db2.gz	LLCGBZPSMYTAEC-UHFFFAOYSA-N	0	0	484.453	3.757	50	30		JHEARN
COc1cc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccccc3[N+](=O)[O-])C2)cc(OC)c1OC	ZINC000018198231	556305307	/nfs/dbraw/zinc/30/53/07/556305307.db2.gz	NZUGWOAZITVTLX-MCMMXHMISA-N	0	0	477.477	3.628	50	30		JHEARN
O=c1[nH]c(=O)c2c([nH]1)NC1=C(C(=O)C[C@H](c3ccco3)C1)[C@H]2c1ccc(F)c(Br)c1	ZINC000018200352	556307875	/nfs/dbraw/zinc/30/78/75/556307875.db2.gz	QIVRHMLHKLUXGZ-QLJPJBMISA-N	0	0	472.270	3.516	50	30		JHEARN
N#Cc1ccc(S(=O)(=O)N2CCN(Cc3cn(-c4ccccc4)nc3-c3ccccc3)CC2)cc1	ZINC000029188961	556348931	/nfs/dbraw/zinc/34/89/31/556348931.db2.gz	UXWNKZZHGRXVKZ-UHFFFAOYSA-N	0	0	483.597	3.917	50	30		JHEARN
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1OCC	ZINC000019723286	556361823	/nfs/dbraw/zinc/36/18/23/556361823.db2.gz	JPBKBUYEWHMOOJ-YTJPUZGESA-N	0	0	485.577	3.668	50	30		JHEARN
C[C@@H](Sc1nnc(N2CCC(C)CC2)n1C[C@@H]1CCCO1)C(=O)Nc1ccc(C#N)cc1	ZINC000032876394	556519468	/nfs/dbraw/zinc/51/94/68/556519468.db2.gz	RVOZQLBSOFKDHD-XLIONFOSSA-N	0	0	454.600	3.684	50	30		JHEARN
C[C@@H](Sc1nnc(N2CCC(C)CC2)n1C[C@H]1CCCO1)C(=O)Nc1ccc(C#N)cc1	ZINC000032876396	556519505	/nfs/dbraw/zinc/51/95/05/556519505.db2.gz	RVOZQLBSOFKDHD-YLJYHZDGSA-N	0	0	454.600	3.684	50	30		JHEARN
C[C@H]1CCc2c(C#N)c(NC(=O)CN3CCC[C@@H](c4nnc5n4CCCCC5)C3)sc2C1	ZINC000032894950	556525129	/nfs/dbraw/zinc/52/51/29/556525129.db2.gz	RRLCMVXGWQTKSY-DLBZAZTESA-N	0	0	452.628	3.881	50	30		JHEARN
Cc1ccccc1NC(=S)N/N=C/c1c[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc12	ZINC000008690878	562953902	/nfs/dbraw/zinc/95/39/02/562953902.db2.gz	YHJDAQREFKAHPQ-BUVRLJJBSA-N	0	0	455.609	3.971	50	30		JHEARN
C=CCOC(=O)C1=C(C)Nc2nc(SCC=C)[nH]c(=O)c2[C@@H]1c1ccc(OC)c(OC)c1	ZINC000008718087	569596905	/nfs/dbraw/zinc/59/69/05/569596905.db2.gz	XUVDFLUGXKVNCB-GOSISDBHSA-N	0	0	455.536	3.626	50	30		JHEARN
C=CCN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1ccc(Cl)s1	ZINC000008718377	569597103	/nfs/dbraw/zinc/59/71/03/569597103.db2.gz	HOFMIGBQHCWYTO-UHFFFAOYSA-N	0	0	454.017	3.813	50	30		JHEARN
COCCN1C(=O)/C(=C\c2ccc(OC)c(OC)c2OC)S/C1=N/c1ccc(OC)cc1	ZINC000008722256	569598901	/nfs/dbraw/zinc/59/89/01/569598901.db2.gz	MHTHBKNDHIYDCZ-OPCKZTLVSA-N	0	0	458.536	3.971	50	30		JHEARN
Cc1nc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(C#N)c(C)c1C	ZINC000008726785	569600940	/nfs/dbraw/zinc/60/09/40/569600940.db2.gz	ITQIUMVNOCEKIV-KRWDZBQOSA-N	0	0	458.609	3.782	50	30		JHEARN
COc1cc(C(=O)N=C(NCc2c(C)nn(C)c2C)Nc2ccccc2C)cc(OC)c1OC	ZINC000032972708	569604467	/nfs/dbraw/zinc/60/44/67/569604467.db2.gz	QTVHPGGZLLSVGJ-UHFFFAOYSA-N	0	0	465.554	3.769	50	30		JHEARN
CCn1nc(C)c(CCNC(=NC(=O)c2ccc(OC)c(OC)c2)Nc2ccccc2OC)c1C	ZINC000032973320	569604838	/nfs/dbraw/zinc/60/48/38/569604838.db2.gz	SZBZCMNALQFLFR-UHFFFAOYSA-N	0	0	479.581	3.986	50	30		JHEARN
COc1ccc(NC(=NC(=O)c2ccc(OC)c(OC)c2)NCCc2c(C)nn(C)c2C)cc1	ZINC000032973630	569605048	/nfs/dbraw/zinc/60/50/48/569605048.db2.gz	UHRLDQWTSLOGMA-UHFFFAOYSA-N	0	0	465.554	3.503	50	30		JHEARN
CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)Cc1cc(=O)n2c3ccccc3[nH]c2c1C#N	ZINC000062413598	569610784	/nfs/dbraw/zinc/61/07/84/569610784.db2.gz	AJNNHPDKSHZVAB-QGZVFWFLSA-N	0	0	469.423	3.693	50	30		JHEARN
Cc1cc(C)n(Cc2cccc(C(N)=NOCC(=O)Nc3ccc(Br)cc3C)c2)n1	ZINC000062581850	569611834	/nfs/dbraw/zinc/61/18/34/569611834.db2.gz	JAJAQDFJWPDDCP-UHFFFAOYSA-N	0	0	470.371	3.895	50	30		JHEARN
CC1CCN(C(=O)c2cnn3ccc(C4CCN(S(=O)(=O)c5ccc(C#N)cc5)CC4)cc23)CC1	ZINC000064761685	569626294	/nfs/dbraw/zinc/62/62/94/569626294.db2.gz	ZANNVMSDGJGGGM-UHFFFAOYSA-N	0	0	491.617	3.646	50	30		JHEARN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(OC)c1	ZINC000033834428	569636136	/nfs/dbraw/zinc/63/61/36/569636136.db2.gz	GEKIXVXMOPRBJX-YFZFPPMRSA-N	0	0	473.591	3.605	50	30		JHEARN
C=CCNC(=O)[C@@H](Cc1ccccc1)N1CC2=C(C1=O)[C@@H](c1ccc(Cl)cc1)NC(=O)N2CC=C	ZINC000034791922	569660486	/nfs/dbraw/zinc/66/04/86/569660486.db2.gz	LRPUYQLJFXQBKC-ZJSXRUAMSA-N	0	0	490.991	3.602	50	30		JHEARN
C=CCn1c(=O)c2sc(N3CCCCC3)nc2nc1SCC(=O)Nc1ccccc1F	ZINC000065320119	569674525	/nfs/dbraw/zinc/67/45/25/569674525.db2.gz	DRNQUXDBRYQARA-UHFFFAOYSA-N	0	0	459.572	3.899	50	30		JHEARN
C=CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nc2nc(N(CC)CC)sc2c1=O	ZINC000065320081	569674544	/nfs/dbraw/zinc/67/45/44/569674544.db2.gz	MTDPNRNJIHJHBO-UHFFFAOYSA-N	0	0	478.043	3.947	50	30		JHEARN
CCN(CC(=O)Nc1c(C#N)c(C)c(C)n1-c1cccc(F)c1)Cc1nc2ccccc2c(=O)[nH]1	ZINC000035361657	569682197	/nfs/dbraw/zinc/68/21/97/569682197.db2.gz	ONJWUDOUXAQQMF-UHFFFAOYSA-N	0	0	472.524	3.802	50	30		JHEARN
C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC(=O)CC[C@]34C)[C@H]1CC[C@@H]2OC(=O)CCC(=O)ON1C(=O)CCC1=O	ZINC000070700952	569695849	/nfs/dbraw/zinc/69/58/49/569695849.db2.gz	CARPGULQCHTENP-NBWBGQSGSA-N	0	0	487.593	3.897	50	30	biogenic	JHEARN
CCOc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCCn2ccnc2)cc1	ZINC000085945450	569716715	/nfs/dbraw/zinc/71/67/15/569716715.db2.gz	JFADHMBEUJJOCO-HSZRJFAPSA-N	0	0	461.518	3.959	50	30		JHEARN
CCCS(=O)(=O)N1CCN(c2nc(CC#N)nc(CC)c2Cc2cccc(C(F)(F)F)c2)CC1	ZINC000095538632	569726270	/nfs/dbraw/zinc/72/62/70/569726270.db2.gz	OFKFXWBLPRJTAF-UHFFFAOYSA-N	0	0	495.571	3.576	50	30		JHEARN
CN(C)S(=O)(=O)c1ccc(-c2ccc(/C=C\C(=O)c3ccc(N4CCOCC4)cc3)o2)cc1	ZINC000096794655	569743182	/nfs/dbraw/zinc/74/31/82/569743182.db2.gz	IBBYRUSMVXUFGR-LCYFTJDESA-N	0	0	466.559	3.930	50	30		JHEARN
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)ccc1OCC#N	ZINC000098087012	569750501	/nfs/dbraw/zinc/75/05/01/569750501.db2.gz	JWKZWXWROYSWCO-NDENLUEZSA-N	0	0	451.504	3.889	50	30		JHEARN
Cc1cccc(N2/C(=N\C(=O)c3ccc(Br)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000100293399	569756945	/nfs/dbraw/zinc/75/69/45/569756945.db2.gz	HARCZTWHTBQRQI-GFGLJSBJSA-N	0	0	465.394	3.673	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc(OC)c1	ZINC000100673351	569766446	/nfs/dbraw/zinc/76/64/46/569766446.db2.gz	UEEFPPJAORYZBD-TUACAJSNSA-N	0	0	491.540	3.638	50	30		JHEARN
CC[C@H](C#C[C@H](CC)OS(=O)(=O)c1ccc(C)cc1)OS(=O)(=O)c1ccc(C)cc1	ZINC000101013325	569779217	/nfs/dbraw/zinc/77/92/17/569779217.db2.gz	OVBIBSDMEDIKRE-BGYRXZFFSA-N	0	0	450.578	3.975	50	30		JHEARN
COC(=O)c1ccc(NC2=CC(=NS(=O)(=O)c3ccc(OC)cc3)c3ccccc3C2=O)cc1	ZINC000100822306	569771618	/nfs/dbraw/zinc/77/16/18/569771618.db2.gz	CZWGKVFRCWQJNN-QYQHSDTDSA-N	0	0	476.510	3.852	50	30		JHEARN
C=CCNS(=O)(=O)c1ccc(C(=O)N[C@@H](COc2ccccc2F)c2ccccc2)cc1	ZINC000036397037	569775158	/nfs/dbraw/zinc/77/51/58/569775158.db2.gz	QIXKMLMPYHRBEC-QFIPXVFZSA-N	0	0	454.523	3.840	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NC[C@H]3CCCO3)N2[C@H]1c1cccc(C)c1	ZINC000100937620	569776673	/nfs/dbraw/zinc/77/66/73/569776673.db2.gz	TYNRQQBRAXAERY-OFNKIYASSA-N	0	0	467.591	3.984	50	30		JHEARN
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Br)cc2)cc1	ZINC000101069788	569781098	/nfs/dbraw/zinc/78/10/98/569781098.db2.gz	NRJJHVKXBMSWSO-MRJHHRETSA-N	0	0	485.378	3.511	50	30		JHEARN
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Br)cc2)cc1	ZINC000101069790	569781147	/nfs/dbraw/zinc/78/11/47/569781147.db2.gz	NRJJHVKXBMSWSO-JBCNATCCSA-N	0	0	485.378	3.511	50	30		JHEARN
CCCCc1c(C)nc2[nH]c(N(Cc3cccc(C#N)c3)C(=O)c3ccccc3OC)nn2c1=O	ZINC000101878793	569806918	/nfs/dbraw/zinc/80/69/18/569806918.db2.gz	JHOQTORSDOOGPE-UHFFFAOYSA-N	0	0	470.533	3.796	50	30		JHEARN
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)cc1	ZINC000102170073	569810561	/nfs/dbraw/zinc/81/05/61/569810561.db2.gz	IEINFSPXWLBMMR-IUKMQXEJSA-N	0	0	478.589	3.865	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC3CC3)N2[C@@H]1c1ccc(OC)cc1OC	ZINC000102745982	569819928	/nfs/dbraw/zinc/81/99/28/569819928.db2.gz	JZUYUNNULSZMBR-HSZRJFAPSA-N	0	0	483.590	3.924	50	30		JHEARN
N#Cc1ccsc1NC(=O)CCN1CCN(c2nn3cc(-c4ccc(F)cc4)nc3s2)CC1	ZINC000040156929	569821274	/nfs/dbraw/zinc/82/12/74/569821274.db2.gz	WWGUIIAUMGKTGR-UHFFFAOYSA-N	0	0	481.582	3.681	50	30		JHEARN
CN(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)cc1	ZINC000102869003	569825812	/nfs/dbraw/zinc/82/58/12/569825812.db2.gz	AHXXPPDCPXSUIS-AYWGPLOBSA-N	0	0	460.486	3.739	50	30		JHEARN
CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCOC)c1	ZINC000102928642	569827340	/nfs/dbraw/zinc/82/73/40/569827340.db2.gz	UHCQXMXNRLBZGV-KZVIGXRYSA-N	0	0	451.519	3.867	50	30		JHEARN
CCCCCCCC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2ccc(OC)cc2)[C@@H](C)CC)CC1	ZINC000102992232	569830822	/nfs/dbraw/zinc/83/08/22/569830822.db2.gz	TWVZZQLSHQCAEW-RDPSFJRHSA-N	0	0	459.631	3.871	50	30		JHEARN
CCOC(=O)C1=C(Nc2cccc([N+](=O)[O-])c2)SC(=Cc2ccc3c(c2)OCCO3)C1=O	ZINC000103437255	569835012	/nfs/dbraw/zinc/83/50/12/569835012.db2.gz	FUMDNSSQXWPSTF-WOJGMQOQSA-N	0	0	454.460	3.910	50	30		JHEARN
COC(=O)c1ccc(C(=O)N=C(NCc2ccccn2)Nc2cc(Cl)ccc2OC)cc1	ZINC000046125603	569844780	/nfs/dbraw/zinc/84/47/80/569844780.db2.gz	IPJPHUOIKQTWRY-UHFFFAOYSA-N	0	0	452.898	3.928	50	30		JHEARN
COC(=O)c1ccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2cccc(Br)c2)cc1	ZINC000046132778	569844837	/nfs/dbraw/zinc/84/48/37/569844837.db2.gz	ZGHVBYQLTAMTCE-GOSISDBHSA-N	0	0	460.328	3.613	50	30		JHEARN
C=CCOC(=O)c1ccc(-c2ccc(/C=C3\C(C)=NN(c4ccc(S(N)(=O)=O)cc4)C3=O)o2)cc1	ZINC000104681967	569846125	/nfs/dbraw/zinc/84/61/25/569846125.db2.gz	NNOPRNMPNJXDRC-PXLXIMEGSA-N	0	0	491.525	3.743	50	30		JHEARN
N#Cc1ccccc1N1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NC3CCCCC3)[C@@H]2C1	ZINC000104919632	569847288	/nfs/dbraw/zinc/84/72/88/569847288.db2.gz	UGOQLXKXZNPJME-RDGATRHJSA-N	0	0	459.550	3.783	50	30		JHEARN
N#CC1(N2CCN(C(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCCCC4)c3)CC2)CCCCC1	ZINC000049574693	569848919	/nfs/dbraw/zinc/84/89/19/569848919.db2.gz	ZEIIDYVAMFEGNH-UHFFFAOYSA-N	0	0	493.073	3.889	50	30		JHEARN
C=CCC[C@@H](O)CN(CCOC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1	ZINC000105004058	569849712	/nfs/dbraw/zinc/84/97/12/569849712.db2.gz	LXMOYNFEOQHFJI-NFBKMPQASA-N	0	0	476.614	3.668	50	30		JHEARN
C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C[C@H](O)COC(C)C	ZINC000105004973	569849991	/nfs/dbraw/zinc/84/99/91/569849991.db2.gz	VRITYHQNNQVFHS-NZQKXSOJSA-N	0	0	476.614	3.666	50	30		JHEARN
NC1=C(c2nc(-c3ccc(Br)cc3)cs2)C(=O)CN1C[C@H]1COc2ccccc2O1	ZINC000218494522	569883459	/nfs/dbraw/zinc/88/34/59/569883459.db2.gz	GSWJHCQDTGQYGC-HNNXBMFYSA-N	0	0	484.375	3.925	50	30		JHEARN
CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c(OCC)c(OC)c1	ZINC000220952546	569883629	/nfs/dbraw/zinc/88/36/29/569883629.db2.gz	DKVRDIFJBWWXPE-MRXNPFEDSA-N	0	0	466.328	3.711	50	30		JHEARN
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C)c([N+](=O)[O-])c1	ZINC000229938707	570042496	/nfs/dbraw/zinc/04/24/96/570042496.db2.gz	ASZVMJSYURIZMD-YEEBJNCVSA-N	0	0	470.522	3.858	50	30		JHEARN
CCOC(=O)c1ccc(N=C2S[C@H](C(=O)Nc3ccc(OCC)cc3)CC(=O)N2C)cc1	ZINC000252624241	570088052	/nfs/dbraw/zinc/08/80/52/570088052.db2.gz	PJWCAOPTSGIQSV-IBGZPJMESA-N	0	0	455.536	3.852	50	30		JHEARN
Cc1c(NN=C(C(=O)Nc2ccccc2)C(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C	ZINC000252624783	570088062	/nfs/dbraw/zinc/08/80/62/570088062.db2.gz	PUWJOPJKJNYRPP-UHFFFAOYSA-N	0	0	453.502	3.774	50	30		JHEARN
Ic1cccc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1	ZINC000252627813	570088842	/nfs/dbraw/zinc/08/88/42/570088842.db2.gz	SCBJSDVLQZBVLD-UHFFFAOYSA-N	0	0	491.381	3.903	50	30		JHEARN
CCCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)c1=NC(=O)c1ccc(OC)cc1	ZINC000252670088	570091922	/nfs/dbraw/zinc/09/19/22/570091922.db2.gz	JNHZBXBDBAFRAS-UHFFFAOYSA-N	0	0	455.518	3.769	50	30		JHEARN
CCCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]21C	ZINC000253635239	570105473	/nfs/dbraw/zinc/10/54/73/570105473.db2.gz	DGYSDXLCLKPUBR-DHKUYNFPSA-N	0	0	486.605	3.870	50	30		JHEARN
C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]2(C)[C@]1(OC(=O)c1ccccc1)C(=O)CO	ZINC000257358280	570153689	/nfs/dbraw/zinc/15/36/89/570153689.db2.gz	SOQJPQZCPBDOMF-OCHHFIJGSA-N	0	0	496.575	3.760	50	30		JHEARN
Cc1ccc(S(=O)(=O)c2c(N)n(N=Cc3cccc(O)c3)c3nc4ccccc4nc32)cc1	ZINC000334158491	570184336	/nfs/dbraw/zinc/18/43/36/570184336.db2.gz	RCTGXCUPIKYGLD-LGSQXRGXSA-N	0	0	457.515	3.678	50	30		JHEARN
Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(OCc2ccccc2)cc1	ZINC000001107328	194025868	/nfs/dbraw/zinc/02/58/68/194025868.db2.gz	YDMWIIMUIAEINE-JOCHJYFZSA-N	0	0	477.520	3.828	50	30	biogenic	JHEARN
CC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1ccccc1OCC(=O)NCc1ccccc1	ZINC000001122685	194034475	/nfs/dbraw/zinc/03/44/75/194034475.db2.gz	LSKBRULLQLQHQL-SANMLTNESA-N	0	0	455.514	3.736	50	30		JHEARN
CCOC(=O)Cc1csc(NC(=O)N[C@@]2(C(F)(F)F)Oc3ccc(Cl)cc3O2)n1	ZINC000001470941	194125366	/nfs/dbraw/zinc/12/53/66/194125366.db2.gz	PVHWUCFORPMDPW-INIZCTEOSA-N	0	0	451.810	3.725	50	30		JHEARN
C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NC2CC2)c1	ZINC000003430768	194321971	/nfs/dbraw/zinc/32/19/71/194321971.db2.gz	CTSGJAFIUWQENZ-UHFFFAOYSA-N	0	0	482.480	3.522	50	30		JHEARN
CCOc1ccc(C(=O)NCC(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)cc1OCC	ZINC000003431905	194322748	/nfs/dbraw/zinc/32/27/48/194322748.db2.gz	ZFKIZKWXQBYBKH-BUVRLJJBSA-N	0	0	480.561	3.638	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(Br)c1	ZINC000003631516	194344332	/nfs/dbraw/zinc/34/43/32/194344332.db2.gz	QUFNYXARENJLGC-LSKLOWJMSA-N	0	0	462.340	3.625	50	30		JHEARN
COc1ccc(C(=O)OCc2ccc(C#N)cc2)cc1S(=O)(=O)N(C)Cc1ccccc1	ZINC000003506852	194334008	/nfs/dbraw/zinc/33/40/08/194334008.db2.gz	LDIZSHZGCBFZBI-UHFFFAOYSA-N	0	0	450.516	3.745	50	30		JHEARN
CCc1nnc(NC(=O)CSc2nnc(COc3ccc(C#N)cc3)n2-c2ccccc2)s1	ZINC000004083243	194376294	/nfs/dbraw/zinc/37/62/94/194376294.db2.gz	WZQOVABZLQBINO-UHFFFAOYSA-N	0	0	477.575	3.863	50	30		JHEARN
NC1=C(C(=O)OCc2ccccc2)[C@@]2(C(=O)Nc3ccc(Br)cc32)C2=C(CCCC2=O)O1	ZINC000008448442	194450817	/nfs/dbraw/zinc/45/08/17/194450817.db2.gz	YGICAIXHVGTVMW-DEOSSOPVSA-N	0	0	495.329	3.590	50	30	biogenic	JHEARN
CCOCCOC(=O)c1ccc2c(c1)N(Cc1ccccc1C#N)C(=O)c1ccccc1S2(=O)=O	ZINC000008600137	194466532	/nfs/dbraw/zinc/46/65/32/194466532.db2.gz	RUJVBDGDYVDZQV-UHFFFAOYSA-N	0	0	490.537	3.745	50	30		JHEARN
N#Cc1ccccc1Cn1c2ccccc2c(=O)n(CCCCC(=O)NCCc2ccccc2)c1=O	ZINC000009617131	194824950	/nfs/dbraw/zinc/82/49/50/194824950.db2.gz	MWOYEHMAYMTKCL-UHFFFAOYSA-N	0	0	480.568	3.612	50	30		JHEARN
COc1ccc(Cc2nnc(SCC(=O)Nc3c(C#N)c(C)c(C)n3C3CCCC3)n2N)cc1	ZINC000012700802	195091368	/nfs/dbraw/zinc/09/13/68/195091368.db2.gz	BULJTLVOGPFLJY-UHFFFAOYSA-N	0	0	479.610	3.727	50	30		JHEARN
C=CCN1C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@@H](c3cc(OC)c(OC)c(OC)c3)N2C1=S	ZINC000012654989	195077746	/nfs/dbraw/zinc/07/77/46/195077746.db2.gz	XEBXJYUSOZNJQA-PGRDOPGGSA-N	0	0	463.559	3.823	50	30	biogenic	JHEARN
CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)Cn1cc(C(=O)OC)cc(C#N)c1=O	ZINC000012847454	195153026	/nfs/dbraw/zinc/15/30/26/195153026.db2.gz	FLYNMGFPULSEBA-UHFFFAOYSA-N	0	0	499.932	3.704	50	30		JHEARN
CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)c2ccc(NC(=O)CC#N)cc2)sc2c1CCCC2	ZINC000012900158	195177057	/nfs/dbraw/zinc/17/70/57/195177057.db2.gz	BHJPIQPYTFGVTR-AWEZNQCLSA-N	0	0	483.546	3.840	50	30		JHEARN
Cc1cc(C)n(CC(=O)Nc2cccc(C(=O)NCc3cccc(C(F)(F)F)c3)c2)c(=O)c1C#N	ZINC000021354300	195297236	/nfs/dbraw/zinc/29/72/36/195297236.db2.gz	PJGNZJAMKOWQNE-UHFFFAOYSA-N	0	0	482.462	3.924	50	30		JHEARN
CC(=O)Nc1cccc(CN2C(=O)[C@H](Oc3cccc([N+](=O)[O-])c3)[C@@H]2c2ccc(C#N)cc2)c1	ZINC000058064271	195364058	/nfs/dbraw/zinc/36/40/58/195364058.db2.gz	QJPMGFQCWBQGMC-BJKOFHAPSA-N	0	0	456.458	3.956	50	30		JHEARN
CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1	ZINC000096286703	130029672	/nfs/dbraw/zinc/02/96/72/130029672.db2.gz	FBZXTCSDQCEXNH-WJACPXSLSA-N	0	0	483.659	3.767	50	30		JHEARN
Cc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000102368672	130122094	/nfs/dbraw/zinc/12/20/94/130122094.db2.gz	ZNHFWJRQCUTAML-NPJIAGGLSA-N	0	0	478.589	3.926	50	30		JHEARN
Cc1cc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)ccc1OC(C)C	ZINC000102377737	130124862	/nfs/dbraw/zinc/12/48/62/130124862.db2.gz	UWSFBQCLZAJQSP-SBXHHDGASA-N	0	0	464.562	3.536	50	30		JHEARN
COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1	ZINC000102508385	130162618	/nfs/dbraw/zinc/16/26/18/130162618.db2.gz	ATHMHWHCEUSLMS-MOBKVPTQSA-N	0	0	465.481	3.551	50	30		JHEARN
COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2ccnc2)c(OC)c1	ZINC000102535221	130189689	/nfs/dbraw/zinc/18/96/89/130189689.db2.gz	MOHRPBQYKXBRSS-ZHHPLPSFSA-N	0	0	461.518	3.721	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cccc(OC)c1OC	ZINC000102559097	130208267	/nfs/dbraw/zinc/20/82/67/130208267.db2.gz	LKZOHAKBVNADLA-VQUVXCFPSA-N	0	0	483.561	3.803	50	30		JHEARN
CCOc1cc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)ccc1O	ZINC000102559408	130208658	/nfs/dbraw/zinc/20/86/58/130208658.db2.gz	SJPWJSOQEIUQRL-HMJGNGCJSA-N	0	0	471.550	3.746	50	30		JHEARN
CCCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1cc3ccccc3o1)=C(O)C(=O)N2CC[NH+](C)C	ZINC000102598736	130219880	/nfs/dbraw/zinc/21/98/80/130219880.db2.gz	YYBDMQFSIAOIBB-LYJWTBIJSA-N	0	0	487.556	3.717	50	30		JHEARN
COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(NC(C)=O)cc2)ccc1O	ZINC000102607284	130222624	/nfs/dbraw/zinc/22/26/24/130222624.db2.gz	OKRPRDRIDSOVPM-AYWGPLOBSA-N	0	0	458.470	3.986	50	30		JHEARN
O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1F	ZINC000102664019	130234796	/nfs/dbraw/zinc/23/47/96/130234796.db2.gz	XEBOBEYDURKGRB-NTRWOQCHSA-N	0	0	450.510	3.526	50	30		JHEARN
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(F)cc1	ZINC000102736831	130280998	/nfs/dbraw/zinc/28/09/98/130280998.db2.gz	DDAYTTLNSFGJJN-JBCNATCCSA-N	0	0	453.445	3.682	50	30		JHEARN
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccc(F)c1	ZINC000102752191	130291045	/nfs/dbraw/zinc/29/10/45/130291045.db2.gz	LMRMNHZXSZFIKK-MRJHHRETSA-N	0	0	453.445	3.682	50	30		JHEARN
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)cc2)cc1	ZINC000102857439	130327157	/nfs/dbraw/zinc/32/71/57/130327157.db2.gz	HMCNUSWIHTXPSZ-IUKMQXEJSA-N	0	0	478.589	3.928	50	30		JHEARN
COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2Cc2cccnc2)cc1	ZINC000102879673	130354814	/nfs/dbraw/zinc/35/48/14/130354814.db2.gz	QKZOCLOIGLMVJA-AYWGPLOBSA-N	0	0	460.486	3.729	50	30		JHEARN
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)cc1	ZINC000102893085	130375451	/nfs/dbraw/zinc/37/54/51/130375451.db2.gz	VDKBLSHLHBQKNJ-CIKQMSCWSA-N	0	0	484.508	3.814	50	30		JHEARN
C#CCOc1cc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3ccc(OC)cc3)n2)ccc1OC	ZINC000015868018	518319765	/nfs/dbraw/zinc/31/97/65/518319765.db2.gz	HJZREQPDJUSGKC-HXUWFJFHSA-N	0	0	496.527	3.536	50	30		JHEARN
C#CCOc1ccc([C@@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccccc2F)n3C)cc1OC	ZINC000046017447	518328671	/nfs/dbraw/zinc/32/86/71/518328671.db2.gz	WKXIGRJSGQWEJD-KRWDZBQOSA-N	0	0	479.533	3.706	50	30		JHEARN
C#CCOc1cccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3ccc(C)cc3)n2)c1	ZINC000021726717	518332437	/nfs/dbraw/zinc/33/24/37/518332437.db2.gz	XBQBRXGBTPCEAB-NRFANRHFSA-N	0	0	450.502	3.827	50	30		JHEARN
CC(CCc1ccc2c(c1)OCO2)=NNC(=N)Sc1cc(O)n(-c2ccc(Cl)cc2)c1O	ZINC000016675698	518474655	/nfs/dbraw/zinc/47/46/55/518474655.db2.gz	ZBRGIXYLMKBBCL-HUHXJTTESA-N	0	0	472.954	3.757	50	30		JHEARN
C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(C(=O)c3cccc(Cn4nc(C)cc4C)c3)CC2)C1=O	ZINC000014879676	518601305	/nfs/dbraw/zinc/60/13/05/518601305.db2.gz	RCBICYORUGKDKB-MHZLTWQESA-N	0	0	477.609	3.677	50	30		JHEARN
C=C(C)CSc1nn(CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c(=S)s1	ZINC000012852720	518624791	/nfs/dbraw/zinc/62/47/91/518624791.db2.gz	JMFKKYUMTNVMJD-UHFFFAOYSA-N	0	0	456.684	3.615	50	30		JHEARN
C=C(C)CSc1nnc(-c2cc(S(=O)(=O)N3CCOCC3)ccc2C)n1-c1ccccc1	ZINC000012427219	518624891	/nfs/dbraw/zinc/62/48/91/518624891.db2.gz	XJZLNNDVIKOEET-UHFFFAOYSA-N	0	0	470.620	3.932	50	30		JHEARN
C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C[C@H](O)COC(C)C	ZINC000036309875	518751023	/nfs/dbraw/zinc/75/10/23/518751023.db2.gz	HWMZBTBNHYVFDS-REWPJTCUSA-N	0	0	476.614	3.666	50	30		JHEARN
C=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2)n1Cc1ccccc1)C(=S)NC1CC1	ZINC000036040729	518794855	/nfs/dbraw/zinc/79/48/55/518794855.db2.gz	XUTILWICQWTUSD-UHFFFAOYSA-N	0	0	480.659	3.930	50	30		JHEARN
C=CCN1C(=O)/C(=C2/C(=O)Nc3c2cc(Br)cc3Br)SC1=S	ZINC000009310364	518828822	/nfs/dbraw/zinc/82/88/22/518828822.db2.gz	KLYZUTWIMZGGTI-LUAWRHEFSA-N	0	0	460.172	3.921	50	30		JHEARN
C=CCN1C(=O)N(c2ccc(Cl)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(C(=O)OCC)cc1	ZINC000009850591	518837322	/nfs/dbraw/zinc/83/73/22/518837322.db2.gz	RFYCYWGXSPKGGL-LJQANCHMSA-N	0	0	455.898	3.869	50	30		JHEARN
C=CCN1C(=S)N(Cc2ccc(F)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(C(=O)OCC)cc1	ZINC000016382905	518852745	/nfs/dbraw/zinc/85/27/45/518852745.db2.gz	FWTXMFLOHNQCGU-HXUWFJFHSA-N	0	0	469.538	3.515	50	30		JHEARN
C=CCN1c2ccc(NS(=O)(=O)c3ccc(NC(C)=O)cc3C)cc2OCC(C)(C)C1=O	ZINC000009167155	518875572	/nfs/dbraw/zinc/87/55/72/518875572.db2.gz	YQKMXMZYMCDJQL-UHFFFAOYSA-N	0	0	457.552	3.692	50	30		JHEARN
C=CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(Cl)cc1)=C(O)C(=O)N2C[C@@H]1CCCO1	ZINC000009556944	518879290	/nfs/dbraw/zinc/87/92/90/518879290.db2.gz	WZKMZULDVNCVRR-HFJWLAOPSA-N	0	0	478.932	3.784	50	30		JHEARN
C=CCNC(=O)CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)cc1	ZINC000003004863	518886453	/nfs/dbraw/zinc/88/64/53/518886453.db2.gz	YETOPPSVDWINFX-UHFFFAOYSA-N	0	0	457.777	3.596	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@H]1c1ccc(Cl)cc1	ZINC000002106876	518971346	/nfs/dbraw/zinc/97/13/46/518971346.db2.gz	WONPPVHNQVJAGF-SQWSFHKJSA-N	0	0	454.935	3.519	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@@H]1c1ccc(OC)cc1	ZINC000016699961	518971507	/nfs/dbraw/zinc/97/15/07/518971507.db2.gz	JHSFBTFTNQFKGP-VOSMRYOYSA-N	0	0	480.973	3.626	50	30		JHEARN
CC(C)(C)c1ccc(C(=O)NCCC(=O)N2CCN([C@@H](C#N)c3ccc(F)cc3)CC2)cc1	ZINC000016152744	519016710	/nfs/dbraw/zinc/01/67/10/519016710.db2.gz	WHFHXJJGCAXQGY-QHCPKHFHSA-N	0	0	450.558	3.652	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2F)cc1C	ZINC000009994052	519017881	/nfs/dbraw/zinc/01/78/81/519017881.db2.gz	NAVDRRYNGXCRMG-VWLOTQADSA-N	0	0	494.563	4.000	50	30		JHEARN
C=CCOc1ccc(/C=c2\sc3nc(-c4ccc(Br)cc4)nn3c2=O)cc1OC	ZINC000022478744	519018783	/nfs/dbraw/zinc/01/87/83/519018783.db2.gz	RFPOEDMXGYBKNL-PDGQHHTCSA-N	0	0	470.348	3.702	50	30		JHEARN
C=CCOc1ccccc1CN1CCc2c(C(=O)OC)c(OCc3ccc(F)cc3)cc(=O)n2CC1	ZINC000020449397	519070078	/nfs/dbraw/zinc/07/00/78/519070078.db2.gz	BEYXUPHUCMHHCY-UHFFFAOYSA-N	0	0	492.547	3.976	50	30		JHEARN
C=CCn1c(-c2ccc(Cl)cc2)cnc1SCC(=O)Nc1cccc(S(N)(=O)=O)c1	ZINC000009492541	519148675	/nfs/dbraw/zinc/14/86/75/519148675.db2.gz	ZXWAAIQUXUMURL-UHFFFAOYSA-N	0	0	462.984	3.768	50	30		JHEARN
C=CCn1c(CCNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1ccccc1F	ZINC000002860461	519177489	/nfs/dbraw/zinc/17/74/89/519177489.db2.gz	LPJDFLNUZZEBPV-UHFFFAOYSA-N	0	0	453.543	3.615	50	30		JHEARN
C=CCn1c(SCC(=O)N([C@H]2CCS(=O)(=O)C2)C2CCCCC2)nnc1-c1cccc(C)c1	ZINC000009284819	519201034	/nfs/dbraw/zinc/20/10/34/519201034.db2.gz	KPOXECSKFDTLEV-NRFANRHFSA-N	0	0	488.679	3.880	50	30		JHEARN
C=CCn1c(SCC(=O)N2CCc3ccccc3C2)nnc1[C@H](C)NC(=O)c1ccccc1	ZINC000009263238	519202472	/nfs/dbraw/zinc/20/24/72/519202472.db2.gz	VWUVYJRIDDBCLP-SFHVURJKSA-N	0	0	461.591	3.632	50	30		JHEARN
C=CCn1c(SCC(=O)N2CCN(c3ccccc3F)CC2)nnc1[C@H]1COc2ccccc2O1	ZINC000009208852	519202683	/nfs/dbraw/zinc/20/26/83/519202683.db2.gz	DXFGSDRMJZCGRQ-JOCHJYFZSA-N	0	0	495.580	3.557	50	30		JHEARN
C=CCn1c(SCC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)nnc1[C@H]1COc2ccccc2O1	ZINC000009579104	519205003	/nfs/dbraw/zinc/20/50/03/519205003.db2.gz	IKHRWGIXFFENKH-HRAATJIYSA-N	0	0	491.573	3.833	50	30		JHEARN
C=CCn1c(SCC(=O)NCCCN2CCOCC2)nnc1-c1sc2ccccc2c1Cl	ZINC000019867619	519206253	/nfs/dbraw/zinc/20/62/53/519206253.db2.gz	GSSAPEURQFIPMT-UHFFFAOYSA-N	0	0	492.070	3.930	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2ccc(OC)c(OC)c2)nc2c3ccccc3[nH]c2c1=O	ZINC000033078118	519218496	/nfs/dbraw/zinc/21/84/96/519218496.db2.gz	NLWZSEOOQWJAPM-UHFFFAOYSA-N	0	0	450.520	3.812	50	30		JHEARN
C=CCn1c(S[C@H](C)C(=O)C=C2N(C)c3ccccc3C2(C)C)nnc1[C@@H]1CCS(=O)(=O)C1	ZINC000023175119	519255307	/nfs/dbraw/zinc/25/53/07/519255307.db2.gz	UCEBVFALHFQAEW-KVPXZFMTSA-N	0	0	486.663	3.727	50	30		JHEARN
C=CCn1c(S[C@H](C)C(=O)Nc2nc(C)cs2)nnc1[C@H](C)NC(=O)c1ccccc1F	ZINC000009328902	519258008	/nfs/dbraw/zinc/25/80/08/519258008.db2.gz	QXJFLNPVUFYCSO-UONOGXRCSA-N	0	0	474.587	3.978	50	30		JHEARN
CC(=O)C1=C(C)N(c2ccc(C(C)C)cc2)C(=O)[C@]1(NS(=O)(=O)c1ccc(N)cc1)C(F)(F)F	ZINC000012402727	519366866	/nfs/dbraw/zinc/36/68/66/519366866.db2.gz	XVZLISBYWMFSIR-QFIPXVFZSA-N	0	0	495.523	3.881	50	30		JHEARN
CC(C)OC(=O)c1c(NC(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)sc2c1CCCC2	ZINC000023516611	519752055	/nfs/dbraw/zinc/75/20/55/519752055.db2.gz	LIXSOJVVPVWWDM-UHFFFAOYSA-N	0	0	483.546	3.840	50	30		JHEARN
CC(C)c1ccc(NC(=O)/C(C#N)=c2\s/c(=C/c3ccncc3)c(=O)n2-c2ccccc2)cc1	ZINC000006148119	519836818	/nfs/dbraw/zinc/83/68/18/519836818.db2.gz	QFMNMAOXOVVTLB-QCKPYFJXSA-N	0	0	466.566	3.559	50	30		JHEARN
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)cc1	ZINC000033834352	520255095	/nfs/dbraw/zinc/25/50/95/520255095.db2.gz	MSYUYYBHQOOXSG-BSLALVQMSA-N	0	0	455.551	3.578	50	30		JHEARN
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC)cc2)cc1C	ZINC000009993775	520327641	/nfs/dbraw/zinc/32/76/41/520327641.db2.gz	ISOGYUXUIKRQJV-VWLOTQADSA-N	0	0	494.588	3.703	50	30		JHEARN
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2F)cc1C	ZINC000021486969	520327756	/nfs/dbraw/zinc/32/77/56/520327756.db2.gz	KYZDJKHEKMDKMF-DEOSSOPVSA-N	0	0	482.552	3.833	50	30		JHEARN
CCOC(=O)C1=C(Nc2ccc(OC)c(OC)c2)SC(=Cc2c(O)cc(OC)cc2OC)C1=O	ZINC000036301317	520533821	/nfs/dbraw/zinc/53/38/21/520533821.db2.gz	OHBGUSUWQZGGTQ-UDWIEESQSA-N	0	0	487.530	3.970	50	30		JHEARN
CCOC(=O)C1CCN(CCOc2ccc3c(c2)O/C(=C\c2ccc(OC)cc2)C3=O)CC1	ZINC000011865140	520574660	/nfs/dbraw/zinc/57/46/60/520574660.db2.gz	XPWIEINEBDKUEL-JLPGSUDCSA-N	0	0	451.519	3.965	50	30		JHEARN
CCOC(=O)[C@@]1(Cc2ccc(F)cc2)CCCN(C(=O)c2cccc(C#CC(C)(C)O)c2)C1	ZINC000011842017	521182139	/nfs/dbraw/zinc/18/21/39/521182139.db2.gz	CJICQDLIVAMTJH-HHHXNRCGSA-N	0	0	451.538	3.976	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000009044522	521232803	/nfs/dbraw/zinc/23/28/03/521232803.db2.gz	AEDJYONUYZYFJO-NPJIAGGLSA-N	0	0	494.588	3.626	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@H]2CCCO2)cc1	ZINC000000703043	521239371	/nfs/dbraw/zinc/23/93/71/521239371.db2.gz	LNEZQYTZLMBOMW-AUSIDOKSSA-N	0	0	465.502	3.614	50	30		JHEARN
CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(CC)/C(=N/c3ccc(C(=O)OC)cc3)S2)c1	ZINC000012469908	521393555	/nfs/dbraw/zinc/39/35/55/521393555.db2.gz	SWELGUBQVKWDQT-VWOFGYOZSA-N	0	0	455.536	3.852	50	30		JHEARN
CCN1C(C(=O)c2ccccc2)=C(OC(=O)COc2ccccc2)c2ccccc2S1(=O)=O	ZINC000008612276	521541510	/nfs/dbraw/zinc/54/15/10/521541510.db2.gz	FSSSWERTNZAKOJ-UHFFFAOYSA-N	0	0	463.511	3.885	50	30		JHEARN
COc1cc(C=NN2C(=S)N=NC2c2cc(-c3ccccc3)n[nH]2)cc(Br)c1O	ZINC000009292768	522002399	/nfs/dbraw/zinc/00/23/99/522002399.db2.gz	CTUPVUJAWIJGOD-UFFVCSGVSA-N	0	0	471.340	3.983	50	30		JHEARN
COc1cc(/C=N/n2nnnc2N)cc(Br)c1OCc1ccc(Cl)cc1Cl	ZINC000016195579	522005865	/nfs/dbraw/zinc/00/58/65/522005865.db2.gz	VSAZLPUBAVOMJX-QPSGOUHRSA-N	0	0	472.130	3.794	50	30		JHEARN
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1	ZINC000026459197	522163389	/nfs/dbraw/zinc/16/33/89/522163389.db2.gz	BLERJZQVGNCVEI-OAQYLSRUSA-N	0	0	465.433	3.992	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3cccs3)C2)[C@H]1c1ccccc1C	ZINC000015319640	522885662	/nfs/dbraw/zinc/88/56/62/522885662.db2.gz	HMGCNXMRZAIPFU-ORYQWCPZSA-N	0	0	451.544	3.990	50	30		JHEARN
COc1cc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2C)cc(OC)c1OC	ZINC000011915267	522918687	/nfs/dbraw/zinc/91/86/87/522918687.db2.gz	SDWVPZUIDPWADX-OAQYLSRUSA-N	0	0	455.507	3.955	50	30		JHEARN
COc1cc([C@@H]2c3c(=O)[nH][nH]c3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)ccc1O	ZINC000012349558	522935201	/nfs/dbraw/zinc/93/52/01/522935201.db2.gz	CNSMPTGMIDZMAH-QKKBWIMNSA-N	0	0	463.490	3.805	50	30		JHEARN
COc1cc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccc(F)cc3)C2)cc(OC)c1OC	ZINC000009332160	522959177	/nfs/dbraw/zinc/95/91/77/522959177.db2.gz	GSOIVDFGTDSZOU-PEBXRYMYSA-N	0	0	450.470	3.859	50	30		JHEARN
COc1ccc(-c2csc(C3=C(N)N(c4cc(OC)c(OC)c(OC)c4)CC3=O)n2)cc1OC	ZINC000013548581	523161165	/nfs/dbraw/zinc/16/11/65/523161165.db2.gz	CMBCKLAMYJUVPO-UHFFFAOYSA-N	0	0	483.546	3.570	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000006458859	523276278	/nfs/dbraw/zinc/27/62/78/523276278.db2.gz	BAXQIPNIJDHRAS-HXUWFJFHSA-N	0	0	466.446	3.964	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(N(C)C)cc1	ZINC000009313312	523282958	/nfs/dbraw/zinc/28/29/58/523282958.db2.gz	RFWHHQZDLSRNHR-WAIKUNEKSA-N	0	0	450.535	3.691	50	30		JHEARN
COc1ccc(/C=C2/S/C(=N/N=C/c3cccc([N+](=O)[O-])c3)NC2=O)cc1Br	ZINC000012371072	523410103	/nfs/dbraw/zinc/41/01/03/523410103.db2.gz	BTAKVPXWJLGUBZ-GCCSSPINSA-N	0	0	461.297	3.960	50	30		JHEARN
COc1ccc(/C=C2\Oc3c(ccc([O-])c3C[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C2=O)cc1	ZINC000020763198	523422683	/nfs/dbraw/zinc/42/26/83/523422683.db2.gz	YBRLGEGOMYIAEI-YSPCRFRPSA-N	0	0	470.525	3.798	50	30	biogenic	JHEARN
COc1ccc(/C=N/OCc2nc3ccccc3c(=O)n2/N=C/c2ccc(OC)c(OC)c2)cc1	ZINC000003614171	523452654	/nfs/dbraw/zinc/45/26/54/523452654.db2.gz	WDXYIWDGNUFHCU-DPCVLPDWSA-N	0	0	472.501	3.855	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@@H]2c2cccc(Br)c2)cc1F	ZINC000009969642	523557717	/nfs/dbraw/zinc/55/77/17/523557717.db2.gz	LCNXNYQFOPLUSG-GOSISDBHSA-N	0	0	464.287	3.558	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(OC)c(OC)c2)cc1OC	ZINC000004326299	523566342	/nfs/dbraw/zinc/56/63/42/523566342.db2.gz	QBWPSXXVRKYFHE-QFIPXVFZSA-N	0	0	480.473	3.800	50	30		JHEARN
COCCN(CC(=O)N(CCc1ccccc1)Cc1ccco1)C(=O)Nc1ccc(C#N)cc1	ZINC000033772429	523644960	/nfs/dbraw/zinc/64/49/60/523644960.db2.gz	SWPZKVYXIXJLFW-UHFFFAOYSA-N	0	0	460.534	3.903	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cc(OC)ccc1OC	ZINC000020569517	523662548	/nfs/dbraw/zinc/66/25/48/523662548.db2.gz	KDURLVCWLAKEBY-BKAZIGDYSA-N	0	0	483.561	3.803	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@@H]2c1cccc(O)c1	ZINC000020561081	523665581	/nfs/dbraw/zinc/66/55/81/523665581.db2.gz	AXLIZRBSZDCPCF-DQLWACAZSA-N	0	0	491.540	3.627	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccccc1OC	ZINC000020569570	523666491	/nfs/dbraw/zinc/66/64/91/523666491.db2.gz	KJFPVHHVMKYYPC-XDCJIHQESA-N	0	0	453.535	3.794	50	30		JHEARN
COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)c1	ZINC000015934786	524110512	/nfs/dbraw/zinc/11/05/12/524110512.db2.gz	WRZXBIKAFQCUNV-MZNJEOGPSA-N	0	0	473.529	3.884	50	30		JHEARN
Cc1ccc(C)c(NC(=O)[C@H](c2ccccc2)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c1	ZINC000035336489	524156185	/nfs/dbraw/zinc/15/61/85/524156185.db2.gz	KGGXTPRDXLMMCB-SANMLTNESA-N	0	0	488.613	3.861	50	30		JHEARN
COc1cccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2c2cc(C)on2)c1	ZINC000004325984	524171988	/nfs/dbraw/zinc/17/19/88/524171988.db2.gz	JYIWNDMUBCCHHD-NRFANRHFSA-N	0	0	450.447	3.792	50	30		JHEARN
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3ccccc3F)oc21	ZINC000008827238	524258240	/nfs/dbraw/zinc/25/82/40/524258240.db2.gz	LVVJYXKFUYIHLM-HSZRJFAPSA-N	0	0	494.519	3.881	50	30		JHEARN
C[C@H]1C[C@@]2(CC(C)(C)C1)NC(=O)N(CC(=O)Nc1nnc(SCc3ccc(C#N)cc3)s1)C2=O	ZINC000016694406	524865039	/nfs/dbraw/zinc/86/50/39/524865039.db2.gz	UXPFZIRHJFEKEJ-FATZIPQQSA-N	0	0	498.634	3.777	50	30		JHEARN
COc1ccc(OC)c(S(=O)(=O)N/N=C(/C)c2cccc(NC(=O)c3ccccc3)c2)c1	ZINC000020568833	524872764	/nfs/dbraw/zinc/87/27/64/524872764.db2.gz	ZMABYKOMFLUEEU-XYGWBWBKSA-N	0	0	453.520	3.659	50	30		JHEARN
COc1ccc(OC)c([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccco2)c1	ZINC000009428004	524892062	/nfs/dbraw/zinc/89/20/62/524892062.db2.gz	HXNVELSQAJEYCG-OAQYLSRUSA-N	0	0	464.430	3.984	50	30		JHEARN
C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3SCCC#N)cc2)C[C@@H](C)O1	ZINC000009404628	525050205	/nfs/dbraw/zinc/05/02/05/525050205.db2.gz	AETBXCMPROADPX-IAGOWNOFSA-N	0	0	459.593	3.743	50	30		JHEARN
C[C@H](NC(=O)c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)C12CC3CC(CC(C3)C1)C2	ZINC000020618095	525206359	/nfs/dbraw/zinc/20/63/59/525206359.db2.gz	KDBQTITYWOTDDU-HXVIQUTISA-N	0	0	473.664	3.511	50	30		JHEARN
COc1ccc([C@@H]2[C@H](C(=O)c3cccc(OC)c3)N3c4ccccc4C=C[C@@H]3[C@@]2(C#N)C(N)=O)cc1	ZINC000012420557	525275601	/nfs/dbraw/zinc/27/56/01/525275601.db2.gz	FSDQMRLYHLHGGW-GSTLAZBSSA-N	0	0	479.536	3.950	50	30		JHEARN
COc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)c(F)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000009111031	525389861	/nfs/dbraw/zinc/38/98/61/525389861.db2.gz	WZZRYUIOJCURKV-DEOSSOPVSA-N	0	0	498.551	3.532	50	30		JHEARN
Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CSc2nnc(NCc3ccco3)s2)c1C#N	ZINC000025799552	525683977	/nfs/dbraw/zinc/68/39/77/525683977.db2.gz	MSHUSNOOHZWMBI-MRXNPFEDSA-N	0	0	472.596	3.943	50	30		JHEARN
Cc1c(C)n(Cc2ccco2)c(NC(=O)COC(=O)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c1C#N	ZINC000016330108	525685269	/nfs/dbraw/zinc/68/52/69/525685269.db2.gz	OWZPOYBHQBSRPR-GOSISDBHSA-N	0	0	484.553	3.747	50	30		JHEARN
C[C@@H](Oc1ccc(C#N)cc1)C(=O)N1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1	ZINC000035355147	525920102	/nfs/dbraw/zinc/92/01/02/525920102.db2.gz	VPRLQRSBPLVZJW-OAHLLOKOSA-N	0	0	494.901	3.781	50	30		JHEARN
C[C@@H](SCC(=O)Nc1ccc(F)cc1)C(=O)OCC(=O)Nc1ccccc1SCC#N	ZINC000021330815	525972360	/nfs/dbraw/zinc/97/23/60/525972360.db2.gz	LQJWMPWNSZHIQT-CQSZACIVSA-N	0	0	461.540	3.683	50	30		JHEARN
Cc1cc(=O)c(C(=O)N2CCN([C@@H](C#N)c3ccc(F)cc3)CC2)nn1-c1cccc(C(F)(F)F)c1	ZINC000012998134	526126391	/nfs/dbraw/zinc/12/63/91/526126391.db2.gz	PYEHORWGRUKEKW-NRFANRHFSA-N	0	0	499.468	3.722	50	30		JHEARN
O=C(CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1)NC[C@@H]1CCCO1	ZINC000021722549	526383139	/nfs/dbraw/zinc/38/31/39/526383139.db2.gz	DZELWZFTFCAUGD-MRDQGFSESA-N	0	0	463.534	3.862	50	30		JHEARN
N#CCCN(C(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl)c1ccc(F)cc1	ZINC000003241832	526451897	/nfs/dbraw/zinc/45/18/97/526451897.db2.gz	AAGZUMKPTSVZPG-UHFFFAOYSA-N	0	0	486.352	3.714	50	30		JHEARN
N#CCn1c(CN2CCN(CCOc3ccccc3)CC2)nc2scc(-c3ccccc3)c2c1=O	ZINC000022800269	526487141	/nfs/dbraw/zinc/48/71/41/526487141.db2.gz	WWVAVQSNRKXUKX-UHFFFAOYSA-N	0	0	485.613	3.845	50	30		JHEARN
N#Cc1c(N)nc(S[C@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c(C#N)c1C1CC1	ZINC000013577321	526527523	/nfs/dbraw/zinc/52/75/23/526527523.db2.gz	FYBPZTLDYJRGCZ-HNNXBMFYSA-N	0	0	457.437	3.728	50	30		JHEARN
N#Cc1c(NC(=O)CCN2CCN(Cc3ccc4c(c3)CCO4)CC2)sc2c1CCCC2	ZINC000022789278	526527639	/nfs/dbraw/zinc/52/76/39/526527639.db2.gz	DIZZMPGHVRCOLP-UHFFFAOYSA-N	0	0	450.608	3.580	50	30		JHEARN
N#Cc1c(NC(=O)CS(=O)(=O)c2ccc(F)cc2)sc2c1CCN(Cc1ccccc1)C2	ZINC000016048031	526529656	/nfs/dbraw/zinc/52/96/56/526529656.db2.gz	UKWMFKNXDJDLFE-UHFFFAOYSA-N	0	0	469.563	3.730	50	30		JHEARN
N#Cc1c2c(sc1NC(=O)CSc1nnc(-c3cccc(Br)c3)n1N)CCC2	ZINC000002782525	526532162	/nfs/dbraw/zinc/53/21/62/526532162.db2.gz	QUYVLAMSVHFOIK-UHFFFAOYSA-N	0	0	475.397	3.574	50	30		JHEARN
N#Cc1ccc(OC[C@@H](O)CN(c2nc3ccccc3s2)S(=O)(=O)c2ccccc2)cc1	ZINC000024829606	526675594	/nfs/dbraw/zinc/67/55/94/526675594.db2.gz	SKSIRJAVVMQZSC-SFHVURJKSA-N	0	0	465.556	3.803	50	30		JHEARN
N#Cc1cccc(S(=O)(=O)N2CCC[C@@H]2c2nnc(C(=O)Nc3ccc(Cl)cc3)s2)c1	ZINC000064931032	526731242	/nfs/dbraw/zinc/73/12/42/526731242.db2.gz	GGDVNCBIBZUVCI-QGZVFWFLSA-N	0	0	473.967	3.841	50	30		JHEARN
O=C(c1cccs1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(Br)c1	ZINC000009184943	526950556	/nfs/dbraw/zinc/95/05/56/526950556.db2.gz	YZEXPBILHVSSLN-WOOAAIBNSA-N	0	0	491.407	3.655	50	30		JHEARN
Cn1c2[nH]c(=NN=Cc3ccc(Cl)cc3)n(Cc3cccc4ccccc43)c2c(=O)[nH]c1=O	ZINC000009160839	527119855	/nfs/dbraw/zinc/11/98/55/527119855.db2.gz	FQMGDMLVYAFRMJ-LGJNPRDNSA-N	0	0	458.909	3.724	50	30		JHEARN
O=C1c2ccccc2OC/C1=C\c1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1	ZINC000003262390	527134281	/nfs/dbraw/zinc/13/42/81/527134281.db2.gz	NFSGMJAPTLAXRC-OBGWFSINSA-N	0	0	451.500	3.626	50	30		JHEARN
O=S(=O)(ON=C1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1	ZINC000012960409	527260810	/nfs/dbraw/zinc/26/08/10/527260810.db2.gz	KMNDJTFRIGNXNP-UHFFFAOYSA-N	0	0	463.364	3.539	50	30		JHEARN
O=[N+]([O-])c1ccc(Sc2ccccn2)c(C=NN=c2nc(N3CCCC3)[nH]c(N3CCCC3)n2)c1	ZINC000009310322	527377887	/nfs/dbraw/zinc/37/78/87/527377887.db2.gz	NFBLQBARRWNWIN-PCLIKHOPSA-N	0	0	491.581	3.972	50	30		JHEARN
Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C\C(=O)OCc1nc2ccccc2c(=O)n1CC#N	ZINC000033469923	527527200	/nfs/dbraw/zinc/52/72/00/527527200.db2.gz	MUTBJMPNQJMINC-QXMHVHEDSA-N	0	0	457.465	3.618	50	30		JHEARN
[O-]c1c(Br)cc(Br)cc1/C=N/c1ccc(N2CC[NH+](CCO)CC2)cc1	ZINC000012364050	527553966	/nfs/dbraw/zinc/55/39/66/527553966.db2.gz	IGVMDPKKARSBBU-LPYMAVHISA-N	0	0	483.204	3.782	50	30		JHEARN
CCCCCCCC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2cccc([N+](=O)[O-])c2)C(C)C)C[C@H]1C	ZINC000102992466	534979934	/nfs/dbraw/zinc/97/99/34/534979934.db2.gz	BWCBWTVKSLUMQQ-XXBNENTESA-N	0	0	474.602	3.769	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCOC)cc1OC	ZINC000102433345	535416736	/nfs/dbraw/zinc/41/67/36/535416736.db2.gz	FODCHVBFTPLBIW-ZHHPLPSFSA-N	0	0	469.534	3.869	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1Cl	ZINC000102926321	536563586	/nfs/dbraw/zinc/56/35/86/536563586.db2.gz	BPOGRPWRSORVBX-MOBKVPTQSA-N	0	0	488.943	3.632	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2Cl)cc1	ZINC000102522862	536565319	/nfs/dbraw/zinc/56/53/19/536565319.db2.gz	NMVWJCAVOCVILY-JBCNATCCSA-N	0	0	491.371	3.756	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(F)c2)cc1F	ZINC000102740612	536566271	/nfs/dbraw/zinc/56/62/71/536566271.db2.gz	XOABDOPRVMFBAY-MRJHHRETSA-N	0	0	453.445	3.682	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1cc(OC)ccc1OC	ZINC000102581959	536854020	/nfs/dbraw/zinc/85/40/20/536854020.db2.gz	MCNBUHYMGCDOFB-AYWGPLOBSA-N	0	0	469.534	3.807	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)c(O)c(OC)c1	ZINC000000627041	553714945	/nfs/dbraw/zinc/71/49/45/553714945.db2.gz	XOVCUROHGDFEEW-QGZVFWFLSA-N	0	0	450.329	3.940	50	30		JHEARN
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(C=O)c4ccccc4C3c3ccccc32)cc1	ZINC000000653553	553734271	/nfs/dbraw/zinc/73/42/71/553734271.db2.gz	CDBKIMZFJKVALI-MSRUFZRRSA-N	0	0	451.478	3.613	50	30		JHEARN
COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)c(OC)c1	ZINC000000906261	553838365	/nfs/dbraw/zinc/83/83/65/553838365.db2.gz	XHFBZLYKFBLITF-HXUWFJFHSA-N	0	0	453.520	3.630	50	30		JHEARN
COC(=O)COc1c(Br)cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1OC	ZINC000001119170	553911221	/nfs/dbraw/zinc/91/12/21/553911221.db2.gz	NTCXMLJZKUOULP-UHFFFAOYSA-N	0	0	490.350	3.711	50	30		JHEARN
COC(=O)C1=C(N)n2c(=O)/c(=C/c3ccc(C(C)C)cc3)sc2=C(C#N)[C@@H]1c1ccc(C(C)C)cc1	ZINC000002051432	554011368	/nfs/dbraw/zinc/01/13/68/554011368.db2.gz	VKZJERGLTYMWTL-BJYRUZDYSA-N	0	0	499.636	3.757	50	30		JHEARN
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(I)cc1	ZINC000002069334	554021648	/nfs/dbraw/zinc/02/16/48/554021648.db2.gz	DSNTUUGGHFKHCO-IBGZPJMESA-N	0	0	481.330	3.839	50	30		JHEARN
C=CCN1CC(=O)N2[C@H](c3ccc(OC(C)C)c(OC)c3)c3[nH]c4ccccc4c3C[C@H]2C1=O	ZINC000002110701	554049738	/nfs/dbraw/zinc/04/97/38/554049738.db2.gz	JSTXBRBBTWDIMI-HFZDXXHNSA-N	0	0	459.546	3.835	50	30	biogenic	JHEARN
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4c[nH]c5ccccc45)c(=O)n32)cc1	ZINC000002189707	554085238	/nfs/dbraw/zinc/08/52/38/554085238.db2.gz	VSIKNHUKYKVPJC-LWUPDDLQSA-N	0	0	499.592	3.844	50	30		JHEARN
COc1ccc(CCNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCCCC2)cc1OC	ZINC000002216990	554098554	/nfs/dbraw/zinc/09/85/54/554098554.db2.gz	JOBZSTFDHHSKPG-LJQANCHMSA-N	0	0	459.550	3.603	50	30		JHEARN
COc1ccc(CNC(=O)c2c(N)n(/N=C/c3ccccc3OC)c3nc4ccccc4nc32)cc1	ZINC000002252629	554116343	/nfs/dbraw/zinc/11/63/43/554116343.db2.gz	KFDMGRYPGDEZEU-OKCVXOCRSA-N	0	0	480.528	3.996	50	30		JHEARN
Nc1c(C(=O)NCc2ccc(F)cc2)c2nc3ccccc3nc2n1/N=C/c1ccc(O)c(O)c1	ZINC000002255420	554118384	/nfs/dbraw/zinc/11/83/84/554118384.db2.gz	HSAZJVVMEPIVAE-VFLNYLIXSA-N	0	0	470.464	3.529	50	30		JHEARN
C=CCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccc3c(c2)OCO3)C1=O	ZINC000002324883	554148786	/nfs/dbraw/zinc/14/87/86/554148786.db2.gz	JGJXPHKQBAJRSP-ODLFYWEKSA-N	0	0	492.582	3.731	50	30		JHEARN
COC(=O)[C@@](NC(=O)Cc1ccccc1)(Nc1sc2c(c1C#N)CCCC2)C(F)(F)F	ZINC000002347179	554159619	/nfs/dbraw/zinc/15/96/19/554159619.db2.gz	UHXDRWGRMOBQEE-HXUWFJFHSA-N	0	0	451.470	3.701	50	30		JHEARN
CCCCN1C(=O)[C@@](NS(=O)(=O)c2ccc(C)cc2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O	ZINC000002399667	554184925	/nfs/dbraw/zinc/18/49/25/554184925.db2.gz	GECSYAASOYKXRN-OAQYLSRUSA-N	0	0	472.529	3.860	50	30		JHEARN
C=C(C)Cn1c(S[C@@H](C)C(=O)OCC)nc2ccc(I)cc2c1=O	ZINC000002401414	554185987	/nfs/dbraw/zinc/18/59/87/554185987.db2.gz	FSCNRKGAFOAEGJ-NSHDSACASA-N	0	0	458.321	3.621	50	30		JHEARN
Nc1c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc2n1/N=C/c1ccncc1	ZINC000002430760	554204930	/nfs/dbraw/zinc/20/49/30/554204930.db2.gz	RRUVNLUSZMEYME-LGJNPRDNSA-N	0	0	462.922	3.930	50	30		JHEARN
Cc1cc(C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)c(C)n1-c1ccc2c(c1)OCCO2	ZINC000002618898	554243657	/nfs/dbraw/zinc/24/36/57/554243657.db2.gz	NRVKLCRSTWALDM-UHFFFAOYSA-N	0	0	473.485	3.757	50	30		JHEARN
COc1ccc(C)cc1-n1c(SCC(=O)N(C)CCC#N)nc2sc(C)c(C)c2c1=O	ZINC000002623829	554247923	/nfs/dbraw/zinc/24/79/23/554247923.db2.gz	BUHLHVOXVIYFGX-UHFFFAOYSA-N	0	0	456.593	3.845	50	30		JHEARN
CCOc1ccc(-n2c(SCC(=O)N[C@@](C)(C#N)C(C)C)nnc2-c2cccnc2)cc1	ZINC000002628101	554251015	/nfs/dbraw/zinc/25/10/15/554251015.db2.gz	WKBWKIVQFDLLFC-QHCPKHFHSA-N	0	0	450.568	3.875	50	30		JHEARN
COc1ccc(OC)c(-n2c(SCC(=O)N[C@@](C)(C#N)C(C)C)nc3ccccc3c2=O)c1	ZINC000002637816	554258373	/nfs/dbraw/zinc/25/83/73/554258373.db2.gz	NAKFGKWFXQPZBC-DEOSSOPVSA-N	0	0	466.563	3.549	50	30		JHEARN
COc1cc(Cl)c(C)cc1-n1c(SCC(=O)N(C)CCC#N)nc2ccccc2c1=O	ZINC000002642523	554261219	/nfs/dbraw/zinc/26/12/19/554261219.db2.gz	SYKOGRNIXJUJAS-UHFFFAOYSA-N	0	0	456.955	3.820	50	30		JHEARN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C)cc1	ZINC000002806148	554356771	/nfs/dbraw/zinc/35/67/71/554356771.db2.gz	VBOODRDWLXTKFU-DLVCFXQMSA-N	0	0	457.592	3.904	50	30		JHEARN
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1cccc(O)c1	ZINC000002812133	554360882	/nfs/dbraw/zinc/36/08/82/554360882.db2.gz	ZXSWZQSYZYMZKS-CJAUYULYSA-N	0	0	463.530	3.952	50	30	in-vitro	JHEARN
C=CCNC(=O)c1ccccc1NC(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O	ZINC000002838120	554371077	/nfs/dbraw/zinc/37/10/77/554371077.db2.gz	WTGSRKYCQLQCQT-UHFFFAOYSA-N	0	0	463.559	3.821	50	30		JHEARN
C=CCn1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	ZINC000002997288	554421911	/nfs/dbraw/zinc/42/19/11/554421911.db2.gz	RJHIGQMYPMJXSO-QKSFETHESA-N	0	0	483.593	3.939	50	30		JHEARN
CC(N=Nc1nc2c(c(=O)n(Cc3ccccc3)c(=O)n2C)n1Cc1ccccc1)c1ccccc1	ZINC000005295083	554487996	/nfs/dbraw/zinc/48/79/96/554487996.db2.gz	VCUZNRWYANZHJR-TWKHWXDSSA-N	0	0	478.556	3.829	50	30		JHEARN
C[C@H](CNC(=O)c1c(F)c(F)c(F)c(F)c1F)NC(=O)c1c(F)c(F)c(F)c(F)c1F	ZINC000008398877	554574046	/nfs/dbraw/zinc/57/40/46/554574046.db2.gz	UJECLBYYOIJKNB-GSVOUGTGSA-N	0	0	462.243	3.626	50	30		JHEARN
CC(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@@H](NOC(=O)Cc3ccccc3)C(C)C)cccc21	ZINC000008497432	554600834	/nfs/dbraw/zinc/60/08/34/554600834.db2.gz	GESMTLRRYFCTCA-VWLOTQADSA-N	0	0	497.617	3.780	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(OC)c2OC)cc1	ZINC000008739800	554641507	/nfs/dbraw/zinc/64/15/07/554641507.db2.gz	BHKUPZJHWZEGSQ-HXUWFJFHSA-N	0	0	450.447	3.792	50	30		JHEARN
COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)cc(OC)c1OC	ZINC000008742673	554645315	/nfs/dbraw/zinc/64/53/15/554645315.db2.gz	AWYBTEGTAHWYAK-FQEVSTJZSA-N	0	0	450.447	3.792	50	30		JHEARN
C/C(=N\N=C1/NC(=O)C[C@H](C(=O)Nc2ccc(F)cc2)S1)c1ccc(Br)s1	ZINC000008769905	554670299	/nfs/dbraw/zinc/67/02/99/554670299.db2.gz	ZGAHLMOFZSJPNJ-IAAMAZNWSA-N	0	0	469.361	3.990	50	30		JHEARN
CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000008779518	554676858	/nfs/dbraw/zinc/67/68/58/554676858.db2.gz	WBGRCKWDSDRLAU-QFIPXVFZSA-N	0	0	470.953	3.649	50	30		JHEARN
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)o2)cc1	ZINC000008858344	554755288	/nfs/dbraw/zinc/75/52/88/554755288.db2.gz	JYKKROWTRUEQSO-QHCPKHFHSA-N	0	0	468.550	3.677	50	30		JHEARN
C=CCn1c(S[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)nnc1[C@@H]1COc2ccccc2O1	ZINC000008862495	554760716	/nfs/dbraw/zinc/76/07/16/554760716.db2.gz	FSFBLGZXOLEGGA-BTYIYWSLSA-N	0	0	480.546	3.502	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(Br)c1)c1ccccc1	ZINC000008871843	554767596	/nfs/dbraw/zinc/76/75/96/554767596.db2.gz	LNAFCDIWGBCJCX-OAQYLSRUSA-N	0	0	485.378	3.750	50	30		JHEARN
Cc1cc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(O)cc2)ccc1OCC(C)C	ZINC000008926738	554824083	/nfs/dbraw/zinc/82/40/83/554824083.db2.gz	ZSAMETCKRYGVNN-VWLOTQADSA-N	0	0	494.588	3.646	50	30		JHEARN
Cc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)NCCCc2[nH]nc(N)c2C#N)cc1C	ZINC000009202055	554972678	/nfs/dbraw/zinc/97/26/78/554972678.db2.gz	WFNDTUAVQDVJCP-UHFFFAOYSA-N	0	0	453.550	3.755	50	30		JHEARN
Cc1ccc(C(=O)OC2=C(C(=O)c3ccccc3)N(CCN(C)C)S(=O)(=O)c3ccccc32)cc1	ZINC000009206645	554975896	/nfs/dbraw/zinc/97/58/96/554975896.db2.gz	HCERIMGLNIXJRS-UHFFFAOYSA-N	0	0	490.581	3.969	50	30		JHEARN
Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CSc2nncn2-c2ccccc2C)c1C#N	ZINC000009209057	554977557	/nfs/dbraw/zinc/97/75/57/554977557.db2.gz	CZAZDBFSAKQOLC-GOSISDBHSA-N	0	0	450.568	3.776	50	30		JHEARN
Cc1ccc(C)c(NC(=O)/C(C#N)=c2/s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2-c2ccccc2)c1	ZINC000009286796	555060445	/nfs/dbraw/zinc/06/04/45/555060445.db2.gz	QDWRKIZIJQOWAP-TUECKBEMSA-N	0	0	496.548	3.566	50	30		JHEARN
O=[N+]([O-])c1cccc(-n2cccc2CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1	ZINC000009296428	555073031	/nfs/dbraw/zinc/07/30/31/555073031.db2.gz	KBJXRQWNPKSJQG-XIEYBQDHSA-N	0	0	475.557	3.997	50	30		JHEARN
C[C@@H]1CN(S(=O)(=O)c2cccc(-c3csc(N=NCc4cccc(O)c4)n3)c2)C[C@H](C)O1	ZINC000009358831	555122795	/nfs/dbraw/zinc/12/27/95/555122795.db2.gz	WMJLSJGIRVOJPV-ZSFSOKOUSA-N	0	0	472.592	3.760	50	30		JHEARN
C[C@H]1CCc2c(C#N)c(NC(=O)CN3C(=O)N[C@](C)(CCc4ccccc4)C3=O)sc2C1	ZINC000013141447	555338795	/nfs/dbraw/zinc/33/87/95/555338795.db2.gz	OUQIMXFJXUINCO-IZHWHUGBSA-N	0	0	450.564	3.626	50	30		JHEARN
N#Cc1oc2ccccc2c1NC(=O)COC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1	ZINC000013149034	555351488	/nfs/dbraw/zinc/35/14/88/555351488.db2.gz	XJTYOJBEZCWXNE-UHFFFAOYSA-N	0	0	465.421	3.901	50	30		JHEARN
O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1nc(-c2ccccc2)n(-c2ccccc2)n1	ZINC000013149644	555353386	/nfs/dbraw/zinc/35/33/86/555353386.db2.gz	BKFKLQZPTDIVMG-UHFFFAOYSA-N	0	0	486.557	3.657	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1	ZINC000013426834	555399961	/nfs/dbraw/zinc/39/99/61/555399961.db2.gz	MKKFNRBHCCJTTO-JOCHJYFZSA-N	0	0	470.953	3.649	50	30		JHEARN
CC(C)[C@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)c2ccc(C#N)cc2)n1C	ZINC000009699206	555426128	/nfs/dbraw/zinc/42/61/28/555426128.db2.gz	NMKCLXHDVOIQBP-FQEVSTJZSA-N	0	0	451.527	3.928	50	30		JHEARN
CCOC(=O)c1ccc2c(c1)nc(SCC(=O)Nc1ccc([N+](=O)[O-])cc1C#N)n2CC	ZINC000009715128	555446478	/nfs/dbraw/zinc/44/64/78/555446478.db2.gz	NHOMDNSIYMDULH-UHFFFAOYSA-N	0	0	453.480	3.744	50	30		JHEARN
CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@H]2CCCO2)nnc1-c1ccco1	ZINC000009619807	555456094	/nfs/dbraw/zinc/45/60/94/555456094.db2.gz	DIHDFILTMDJBFF-MRXNPFEDSA-N	0	0	454.556	3.758	50	30		JHEARN
N#Cc1c(N)n[nH]c1CCCNC(=O)c1cn(Cc2ccccc2Cl)nc1-c1ccccc1	ZINC000009798346	555515134	/nfs/dbraw/zinc/51/51/34/555515134.db2.gz	WAJHDPAXTBFOMN-UHFFFAOYSA-N	0	0	459.941	3.791	50	30		JHEARN
Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000019883914	555528071	/nfs/dbraw/zinc/52/80/71/555528071.db2.gz	KASJXLWGWBCDPU-QFIPXVFZSA-N	0	0	454.954	3.949	50	30		JHEARN
COc1ccc(N2C(=O)C[C@H](Sc3nc(N)c(C#N)c(-c4ccc(C)cc4)c3C#N)C2=O)cc1	ZINC000019889633	555529073	/nfs/dbraw/zinc/52/90/73/555529073.db2.gz	AUVMQILUDLQWSE-FQEVSTJZSA-N	0	0	469.526	3.815	50	30		JHEARN
O=C1Nc2ccc(Br)cc2C1=NNc1nc2ccccc2c(=O)n1-c1ccccc1	ZINC000019893347	555531254	/nfs/dbraw/zinc/53/12/54/555531254.db2.gz	VIISQGDHPDJHCZ-UHFFFAOYSA-N	0	0	460.291	3.917	50	30		JHEARN
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(O)cc1	ZINC000019904785	555536169	/nfs/dbraw/zinc/53/61/69/555536169.db2.gz	ZPMCMUVNDOAUSR-NIYFSFCBSA-N	0	0	493.556	3.961	50	30		JHEARN
CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COc1ccccc1C#N	ZINC000009985407	555584413	/nfs/dbraw/zinc/58/44/13/555584413.db2.gz	ZXCHNKQRCIPROQ-UHFFFAOYSA-N	0	0	457.552	3.538	50	30		JHEARN
COc1ccc(-c2nc(C#N)c(N3CCC(Cc4ccccc4)CC3)o2)cc1S(=O)(=O)N(C)C	ZINC000013692543	555587422	/nfs/dbraw/zinc/58/74/22/555587422.db2.gz	ZKIRZZYCNJMOCD-UHFFFAOYSA-N	0	0	480.590	3.931	50	30		JHEARN
Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CSc2nnc(-c3ccncc3)n2C2CC2)c1C#N	ZINC000010026983	555599595	/nfs/dbraw/zinc/59/95/95/555599595.db2.gz	LFQSQAXQQXJNRE-IBGZPJMESA-N	0	0	477.594	3.875	50	30		JHEARN
O=C(c1cccs1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(Br)c1	ZINC000020023736	555601720	/nfs/dbraw/zinc/60/17/20/555601720.db2.gz	WAUHLZJQSZWZGM-LJQANCHMSA-N	0	0	491.407	3.811	50	30		JHEARN
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccc1F	ZINC000013728669	555602300	/nfs/dbraw/zinc/60/23/00/555602300.db2.gz	HOWMOYSXJNSKBW-NRFANRHFSA-N	0	0	453.445	3.839	50	30		JHEARN
C=CCN1C(=O)/C(=C/c2c(NC[C@H](O)c3ccccc3)nc3c(C)cccn3c2=O)SC1=S	ZINC000013811495	555628205	/nfs/dbraw/zinc/62/82/05/555628205.db2.gz	DBIQQGIIDFHOAT-UZNZLNSGSA-N	0	0	478.599	3.536	50	30		JHEARN
COc1ccc([C@H]2c3c(=O)[nH][nH]c3NC3=C2C(=O)C[C@@H](c2cc(OC)c(OC)c(OC)c2)C3)cc1O	ZINC000020102606	555634984	/nfs/dbraw/zinc/63/49/84/555634984.db2.gz	RCEREDDSPORZDT-YEJXKQKISA-N	0	0	493.516	3.814	50	30		JHEARN
C=CCN1C(=O)/C(=C/c2ccc(OCCSCC(=O)OCC)c(OC)c2)SC1=S	ZINC000013943205	555654428	/nfs/dbraw/zinc/65/44/28/555654428.db2.gz	HNNPBRVNTZBRSD-ATVHPVEESA-N	0	0	453.607	3.758	50	30		JHEARN
CCOc1cccc([C@@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)c1	ZINC000020177772	555683514	/nfs/dbraw/zinc/68/35/14/555683514.db2.gz	PQCMKGWGBJOIQN-POCHDABASA-N	0	0	485.577	3.667	50	30		JHEARN
C=CCn1c(SCC(=O)N2CCc3cc(OC)c(OC)cc3C2)nnc1-c1ccccc1OC	ZINC000014115713	555692124	/nfs/dbraw/zinc/69/21/24/555692124.db2.gz	ASAYJKJGCYMLIK-UHFFFAOYSA-N	0	0	480.590	3.834	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1Cl)c1ccc(F)cc1	ZINC000020191642	555692700	/nfs/dbraw/zinc/69/27/00/555692700.db2.gz	WDWQYPCIUQTAQA-NRFANRHFSA-N	0	0	458.917	3.780	50	30		JHEARN
Cc1ccccc1NC(=O)c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1C	ZINC000014162158	555716427	/nfs/dbraw/zinc/71/64/27/555716427.db2.gz	LOOHNDFITICUAH-UHFFFAOYSA-N	0	0	466.592	3.919	50	30		JHEARN
CCCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000020229282	555719778	/nfs/dbraw/zinc/71/97/78/555719778.db2.gz	KMGMIPKFEOTXLK-DEOSSOPVSA-N	0	0	464.562	3.776	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OCC	ZINC000020265284	555747685	/nfs/dbraw/zinc/74/76/85/555747685.db2.gz	AGCQEDXCJMPGRZ-XMMPIXPASA-N	0	0	498.576	3.686	50	30		JHEARN
C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2[O-])[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000020309350	555766132	/nfs/dbraw/zinc/76/61/32/555766132.db2.gz	ZQJOMQKZYGTBRU-NRFANRHFSA-N	0	0	461.474	3.594	50	30		JHEARN
N#Cc1ccccc1NC(=O)COC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1ccccc1	ZINC000012376571	555964531	/nfs/dbraw/zinc/96/45/31/555964531.db2.gz	BWHBZFYKCTVPFY-HSZRJFAPSA-N	0	0	473.554	3.772	50	30		JHEARN
C=CCn1c(Cc2csc(NC(=O)C3CCN(C(=O)c4cccs4)CC3)n2)n[nH]c1=S	ZINC000023041877	556001389	/nfs/dbraw/zinc/00/13/89/556001389.db2.gz	UUXFYLYLUFVDSW-UHFFFAOYSA-N	0	0	474.637	3.726	50	30		JHEARN
N#CCCN(C(=O)COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc(F)cc1	ZINC000023844906	556091215	/nfs/dbraw/zinc/09/12/15/556091215.db2.gz	CPFYTODEAHYCOT-UHFFFAOYSA-N	0	0	478.446	3.946	50	30		JHEARN
CCCCN1CCS(=O)(=O)c2c(Cl)c(N3CCOCC3)nc(Oc3ccc(C#N)cc3)c21	ZINC000024615684	556142603	/nfs/dbraw/zinc/14/26/03/556142603.db2.gz	KRTFLRMUERWKQP-UHFFFAOYSA-N	0	0	476.986	3.629	50	30		JHEARN
CN(CC(=O)Nc1c(C#N)c2c(n1-c1ccccc1)CCCC2)Cc1nc2ccccc2c(=O)[nH]1	ZINC000024679064	556145105	/nfs/dbraw/zinc/14/51/05/556145105.db2.gz	KRUHNDUEKQYHGJ-UHFFFAOYSA-N	0	0	466.545	3.535	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000016729470	556154850	/nfs/dbraw/zinc/15/48/50/556154850.db2.gz	XYBDPEHYRPVWSL-XMMPIXPASA-N	0	0	498.551	3.534	50	30		JHEARN
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1	ZINC000024844231	556160840	/nfs/dbraw/zinc/16/08/40/556160840.db2.gz	IZLVAOGQLQCIMC-UHFFFAOYSA-N	0	0	460.519	3.684	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(C(=O)OC)cc2)cc1	ZINC000016805747	556162070	/nfs/dbraw/zinc/16/20/70/556162070.db2.gz	SDNMIEQAHLXOHF-QFIPXVFZSA-N	0	0	465.502	3.653	50	30		JHEARN
COCCn1cc(C(=O)c2cc(F)ccc2OCc2cc(-c3ccco3)on2)cc(C#N)c1=O	ZINC000012978591	556171115	/nfs/dbraw/zinc/17/11/15/556171115.db2.gz	GLWZEPRUXDGTQW-UHFFFAOYSA-N	0	0	463.421	3.563	50	30		JHEARN
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NCC1(NC(=O)OC(C)(C)C)CCCCCC1	ZINC000025212661	556205476	/nfs/dbraw/zinc/20/54/76/556205476.db2.gz	XFKJRCLTPDTXOH-UHFFFAOYSA-N	0	0	468.602	3.884	50	30		JHEARN
C=CCn1c(C)nnc1SCc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2n1CC	ZINC000025377709	556210798	/nfs/dbraw/zinc/21/07/98/556210798.db2.gz	MCHPLEHBMLWUAD-UHFFFAOYSA-N	0	0	460.629	3.609	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(OC)cc1OC	ZINC000017180593	556234835	/nfs/dbraw/zinc/23/48/35/556234835.db2.gz	KQMIDNABPXSAPR-JOCHJYFZSA-N	0	0	455.507	3.636	50	30		JHEARN
COc1ccc([C@H]2C3C(=O)C[C@H](c4ccc(OC)c(OC)c4)CC3=Nc3ncnn32)c(OC)c1	ZINC000018198053	556304731	/nfs/dbraw/zinc/30/47/31/556304731.db2.gz	UGDQBCJGELIVBX-MYYSRTQBSA-N	0	0	462.506	3.728	50	30		JHEARN
COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3cc(OC)c(OC)cc3OC)C2)cc1OC	ZINC000018198463	556305519	/nfs/dbraw/zinc/30/55/19/556305519.db2.gz	BCTAEWVUZULHHE-SGANQWHYSA-N	0	0	492.532	3.737	50	30		JHEARN
COc1ccc(C=NNS(=O)(=O)c2ccc(F)cc2)cc1COc1cc(F)ccc1[N+](=O)[O-]	ZINC000013108728	556306567	/nfs/dbraw/zinc/30/65/67/556306567.db2.gz	WBULCWSSFSCNJT-UHFFFAOYSA-N	0	0	477.445	3.773	50	30		JHEARN
C=CCc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)NCC(=O)c2ccccc2)cc1	ZINC000018199944	556307326	/nfs/dbraw/zinc/30/73/26/556307326.db2.gz	UEGXBJUKKDPAFL-UHFFFAOYSA-N	0	0	464.543	3.594	50	30		JHEARN
N#CCCN(C(=O)COC(=O)CSc1nnc(NC2CCCCC2)s1)c1ccccc1	ZINC000013109698	556309463	/nfs/dbraw/zinc/30/94/63/556309463.db2.gz	QLMUXCODNOBAQB-UHFFFAOYSA-N	0	0	459.597	3.865	50	30		JHEARN
C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCc1nc2ccccc2c(=O)[nH]1	ZINC000018219731	556312539	/nfs/dbraw/zinc/31/25/39/556312539.db2.gz	TVONFBAZGYACKU-UHFFFAOYSA-N	0	0	466.954	3.576	50	30		JHEARN
C=CCn1c(SCc2cc(=O)n3cc(Br)ccc3n2)nnc1-c1ccncc1	ZINC000013112452	556313805	/nfs/dbraw/zinc/31/38/05/556313805.db2.gz	VIGYALBCPXATOT-UHFFFAOYSA-N	0	0	455.341	3.589	50	30		JHEARN
COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)c(OC)c1	ZINC000013123054	556339253	/nfs/dbraw/zinc/33/92/53/556339253.db2.gz	DTHRCRINDDAFTM-QHCPKHFHSA-N	0	0	477.469	3.847	50	30		JHEARN
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)ccc1O	ZINC000013127155	556342691	/nfs/dbraw/zinc/34/26/91/556342691.db2.gz	NFHBIZBUKMPGNB-FYSMJZIKSA-N	0	0	489.528	3.589	50	30		JHEARN
COc1ccc(N[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1S(=O)(=O)N(C)C	ZINC000028853274	556342933	/nfs/dbraw/zinc/34/29/33/556342933.db2.gz	URLDIAHIERYCPU-AWEZNQCLSA-N	0	0	476.624	3.587	50	30		JHEARN
COc1cc2ncn(-c3cc(OCc4ccccc4S(C)(=O)=O)c(C#N)s3)c2cc1OC	ZINC000019795634	556373980	/nfs/dbraw/zinc/37/39/80/556373980.db2.gz	LDTAHRLHGHFHKP-UHFFFAOYSA-N	0	0	469.544	3.958	50	30	in-vitro	JHEARN
COc1cccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN(c3cc(C#N)ccn3)CC2)c1	ZINC000031079776	556392091	/nfs/dbraw/zinc/39/20/91/556392091.db2.gz	PJDVOOQXNHQYGF-UHFFFAOYSA-N	0	0	478.556	3.836	50	30		JHEARN
O=C(NCC#Cc1cccc(C(F)(F)F)c1)c1ccc(S(=O)(=O)NCc2ccco2)cc1	ZINC000032891742	556524000	/nfs/dbraw/zinc/52/40/00/556524000.db2.gz	VITMUGHIWIKMOQ-UHFFFAOYSA-N	0	0	462.449	3.558	50	30		JHEARN
C=CCn1c(COc2ccc(F)cc2)nnc1S[C@H](C)C(=O)c1ccc2c(c1)NC(=O)CO2	ZINC000032958307	556572221	/nfs/dbraw/zinc/57/22/21/556572221.db2.gz	YFPQZXROWIROCT-CQSZACIVSA-N	0	0	468.510	3.877	50	30		JHEARN
COc1cc(/C=C/C(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)ccc1OCC#N	ZINC000009562166	562956650	/nfs/dbraw/zinc/95/66/50/562956650.db2.gz	FKECHVAPBWFCBA-PXTSUWAFSA-N	0	0	465.531	3.851	50	30		JHEARN
CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F	ZINC000034806477	563116514	/nfs/dbraw/zinc/11/65/14/563116514.db2.gz	WXCXUHSOUPDCQV-UHFFFAOYSA-N	0	0	464.444	3.992	50	30	fda	JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(O)c(OCC)c2)cc1	ZINC000008440556	569590042	/nfs/dbraw/zinc/59/00/42/569590042.db2.gz	CIIWNVKIAWTUIX-QFIPXVFZSA-N	0	0	453.491	3.580	50	30		JHEARN
N#CCn1c(=O)c2c(-c3ccccc3)csc2nc1CN1CCN(c2ccccc2O)CC1	ZINC000057270821	569595288	/nfs/dbraw/zinc/59/52/88/569595288.db2.gz	FSNDJXCMCCIPJQ-UHFFFAOYSA-N	0	0	457.559	3.676	50	30		JHEARN
CCn1nc(C)c(CNC(=NC(=O)c2ccc(OC)c(OC)c2)Nc2ccccc2OC)c1C	ZINC000032971736	569603955	/nfs/dbraw/zinc/60/39/55/569603955.db2.gz	PWIWUUGJYRFHKZ-UHFFFAOYSA-N	0	0	465.554	3.944	50	30		JHEARN
Cc1nn(C)c(C)c1CNC(=NC(=O)c1cccc(Cl)c1)Nc1ccc2c(c1)OCCO2	ZINC000032972360	569604258	/nfs/dbraw/zinc/60/42/58/569604258.db2.gz	HFPFFGIUBLVZMY-UHFFFAOYSA-N	0	0	453.930	3.860	50	30		JHEARN
COc1cc(C(=O)N=C(NCc2c(C)nn(C)c2C)Nc2cccc(F)c2)cc(OC)c1OC	ZINC000032972723	569604440	/nfs/dbraw/zinc/60/44/40/569604440.db2.gz	PGTYPCYIXLRVIN-UHFFFAOYSA-N	0	0	469.517	3.600	50	30		JHEARN
CCn1nc(C)c(CCNC(=NC(=O)c2ccc(OC)cc2)Nc2ccc3c(c2)OCCO3)c1C	ZINC000032973467	569604981	/nfs/dbraw/zinc/60/49/81/569604981.db2.gz	DOZQRUYDSXSEKJ-UHFFFAOYSA-N	0	0	477.565	3.740	50	30		JHEARN
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1OC(C)C	ZINC000033834285	569635952	/nfs/dbraw/zinc/63/59/52/569635952.db2.gz	KKKZJFPTHVGLFC-VZPUWSDOSA-N	0	0	485.577	3.667	50	30		JHEARN
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)cc1	ZINC000033834353	569635999	/nfs/dbraw/zinc/63/59/99/569635999.db2.gz	MSYUYYBHQOOXSG-CNDZOEFASA-N	0	0	455.551	3.578	50	30		JHEARN
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(Cl)c1	ZINC000033834424	569636162	/nfs/dbraw/zinc/63/61/62/569636162.db2.gz	YPFQWSAIHWNSJP-YFZFPPMRSA-N	0	0	475.969	3.923	50	30		JHEARN
Cc1ccc(Cl)cc1N1CCN(CCN2CC(=O)C(c3nc4ccccc4s3)=C2N)CC1	ZINC000064838194	569637017	/nfs/dbraw/zinc/63/70/17/569637017.db2.gz	WBQUBOGQZHBQFI-UHFFFAOYSA-N	0	0	468.026	3.592	50	30		JHEARN
C=CCn1c(=O)c(N2CCC(NC(=O)Nc3cccc(C(F)(F)F)c3)CC2)nc2cccnc21	ZINC000065113356	569664899	/nfs/dbraw/zinc/66/48/99/569664899.db2.gz	XWQXLAGVRYGCCS-UHFFFAOYSA-N	0	0	472.471	3.787	50	30		JHEARN
C=CCn1c(SCC(=O)NCCC2=CCCCC2)nc2nc(N(CC)CC)sc2c1=O	ZINC000065320101	569674556	/nfs/dbraw/zinc/67/45/56/569674556.db2.gz	KXRBAAPIDNNNOS-UHFFFAOYSA-N	0	0	461.657	3.984	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2nc(C)c(C)s2)nnc1[C@H](C)NC(=O)c1ccccc1F	ZINC000072191817	569699937	/nfs/dbraw/zinc/69/99/37/569699937.db2.gz	FISYVSCAIXGNMG-ZDUSSCGKSA-N	0	0	474.587	3.898	50	30		JHEARN
C#CCOc1ccc(N(C)C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2C(F)(F)F)cc1	ZINC000072273239	569701486	/nfs/dbraw/zinc/70/14/86/569701486.db2.gz	IYERPIOTGRTLIQ-IBGZPJMESA-N	0	0	466.481	3.534	50	30		JHEARN
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)C=Cc2ccc(OC)cc2)cc1	ZINC000035681268	569706670	/nfs/dbraw/zinc/70/66/70/569706670.db2.gz	XGROXRXBLIVTSP-NVNXTCNLSA-N	0	0	471.604	3.584	50	30		JHEARN
C=CCn1c(CN(CC2CC2)S(=O)(=O)c2ccccc2)cnc1S(=O)(=O)Cc1ccccc1	ZINC000096211119	569738270	/nfs/dbraw/zinc/73/82/70/569738270.db2.gz	SYTXGDDSCNKMHQ-UHFFFAOYSA-N	0	0	485.631	3.644	50	30		JHEARN
CN(C)S(=O)(=O)c1ccc(-c2ccc(/C=C\C(=O)c3cccc(N4CCOCC4)c3)o2)cc1	ZINC000096794654	569743178	/nfs/dbraw/zinc/74/31/78/569743178.db2.gz	FFIFIBADBFLDSV-WQLSENKSSA-N	0	0	466.559	3.930	50	30		JHEARN
CCOC(=O)CCN1C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)C1	ZINC000097296545	569744800	/nfs/dbraw/zinc/74/48/00/569744800.db2.gz	MZHAIGBCPDAXAV-IWGRKNQJSA-N	0	0	465.462	3.808	50	30		JHEARN
CCCCCCCNC(=O)c1c(N)n(-c2ccc(S(N)(=O)=O)cc2)c2nc3ccccc3nc21	ZINC000097953932	569747514	/nfs/dbraw/zinc/74/75/14/569747514.db2.gz	YANFMUZRSZAORN-UHFFFAOYSA-N	0	0	480.594	3.504	50	30		JHEARN
O=C(N1CCN(Cc2ccccc2)CC1)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F	ZINC000098045788	569750019	/nfs/dbraw/zinc/75/00/19/569750019.db2.gz	OQVBKNSOJOZLNS-MRXNPFEDSA-N	0	0	450.301	3.526	50	30		JHEARN
O=C(CCCCCNC(=O)OCC1c2ccccc2-c2ccccc21)ON1C(=O)CCC1=O	ZINC000100014798	569751438	/nfs/dbraw/zinc/75/14/38/569751438.db2.gz	PDKIOJMIJUXCND-UHFFFAOYSA-N	0	0	450.491	3.693	50	30		JHEARN
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1cccc(O)c1	ZINC000100136619	569753572	/nfs/dbraw/zinc/75/35/72/569753572.db2.gz	ZXSWZQSYZYMZKS-IQGLISFBSA-N	0	0	463.530	3.952	50	30	in-vitro	JHEARN
COC(=O)c1ccc(NC2=CC(=NS(=O)(=O)c3ccc(F)cc3)c3ccccc3C2=O)cc1	ZINC000100140663	569753663	/nfs/dbraw/zinc/75/36/63/569753663.db2.gz	JUZOXXQSMUMIGZ-MEFGMAGPSA-N	0	0	464.474	3.983	50	30		JHEARN
CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(OCC)cc3)CC(=O)N2C)cc1	ZINC000100213204	569755601	/nfs/dbraw/zinc/75/56/01/569755601.db2.gz	PJWCAOPTSGIQSV-APPAOHSRSA-N	0	0	455.536	3.852	50	30		JHEARN
C[C@@H](CNC=C1C(=O)CC(c2ccccc2)CC1=O)NC=C1C(=O)CC(c2ccccc2)CC1=O	ZINC000100638354	569765981	/nfs/dbraw/zinc/76/59/81/569765981.db2.gz	UQNSRENMIZPAHQ-BVVFMGSASA-N	0	0	470.569	3.754	50	30		JHEARN
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3c(cc(C)cc3C)n2C)cc1	ZINC000100823962	569771735	/nfs/dbraw/zinc/77/17/35/569771735.db2.gz	SVXYMORJYONJCO-VHXPQNKSSA-N	0	0	455.605	3.960	50	30		JHEARN
C#CCn1c2c(cccc2OC)s/c1=N\C(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1	ZINC000100910362	569775180	/nfs/dbraw/zinc/77/51/80/569775180.db2.gz	YNWARMNMAFOTRC-QPLCGJKRSA-N	0	0	491.594	3.911	50	30		JHEARN
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/S(=O)(=O)c1ccc(C)cc1	ZINC000100918752	569775790	/nfs/dbraw/zinc/77/57/90/569775790.db2.gz	RVVIOWBNYMRWEU-QAYQYMSWSA-N	0	0	477.995	3.852	50	30		JHEARN
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)[C@H](C(=O)C=Cc1ccccc1)[C@@H]1OC(=O)c2ccccc21	ZINC000101078149	569781745	/nfs/dbraw/zinc/78/17/45/569781745.db2.gz	NADTWEFFTYQYFR-LZQHIYCLSA-N	0	0	495.447	3.784	50	30		JHEARN
CCCCCCCCOC(=O)C1C(C)=Nc2nnnn2[C@@H]1c1ccc(OC)c(OC)c1OC	ZINC000101284455	569789141	/nfs/dbraw/zinc/78/91/41/569789141.db2.gz	MBLFGTGDFLDZFQ-LJQANCHMSA-N	0	0	459.547	3.892	50	30		JHEARN
COc1ccc(C(=O)Cc2nc3ccc(C(=O)NCc4ccc(F)cc4)cc3[nH]c2=O)cc1OC	ZINC000101356330	569794175	/nfs/dbraw/zinc/79/41/75/569794175.db2.gz	ZERXFOSAYFUYFW-BKUYFWCQSA-N	0	0	475.476	3.904	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1coc2ccccc2c1=O	ZINC000101913828	569807834	/nfs/dbraw/zinc/80/78/34/569807834.db2.gz	KTOQZVRPWGJLAR-OAJKGFPOSA-N	0	0	491.540	3.892	50	30		JHEARN
CCOc1cc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2cc(C)on2)ccc1O	ZINC000102856967	569824514	/nfs/dbraw/zinc/82/45/14/569824514.db2.gz	UDCUDRJTTUQYGQ-MRJHHRETSA-N	0	0	450.447	3.722	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1cccc(OC)c1OC	ZINC000102869608	569825868	/nfs/dbraw/zinc/82/58/68/569825868.db2.gz	UMZCLXKCCSSDEI-HOGKFDNTSA-N	0	0	469.534	3.807	50	30		JHEARN
Cc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000102928868	569827301	/nfs/dbraw/zinc/82/73/01/569827301.db2.gz	UJJLDAVZBNAMCN-NXLSWJSLSA-N	0	0	460.530	3.885	50	30		JHEARN
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)c(C)c1	ZINC000102929125	569827605	/nfs/dbraw/zinc/82/76/05/569827605.db2.gz	JMLWFOYAYDKRPK-IUKMQXEJSA-N	0	0	493.604	3.713	50	30		JHEARN
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(Cl)c2)s1	ZINC000102930299	569827943	/nfs/dbraw/zinc/82/79/43/569827943.db2.gz	LXMYGGXWDHYOMU-WOOAAIBNSA-N	0	0	475.998	3.557	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)c(C)c1	ZINC000102930612	569828098	/nfs/dbraw/zinc/82/80/98/569828098.db2.gz	PMYCQLYYFPSCBU-AYWGPLOBSA-N	0	0	484.980	3.801	50	30		JHEARN
COc1cc(OC)cc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc(Br)cc2)c1	ZINC000046129460	569844833	/nfs/dbraw/zinc/84/48/33/569844833.db2.gz	ZGRDCOILCFILRD-QGZVFWFLSA-N	0	0	462.344	3.843	50	30		JHEARN
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)c(OC)c1	ZINC000169693438	569871462	/nfs/dbraw/zinc/87/14/62/569871462.db2.gz	YXKPYDKWPRTDEF-CDAWJECPSA-N	0	0	471.550	3.659	50	30		JHEARN
NC1=C(c2nc(-c3ccc(Br)cc3)cs2)C(=O)CN1C[C@@H]1COc2ccccc2O1	ZINC000218494443	569883424	/nfs/dbraw/zinc/88/34/24/569883424.db2.gz	GSWJHCQDTGQYGC-OAHLLOKOSA-N	0	0	484.375	3.925	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1cccc(Cl)c1	ZINC000239165311	570049163	/nfs/dbraw/zinc/04/91/63/570049163.db2.gz	NXQNRSPFHZPXSQ-ONTRVFCTSA-N	0	0	475.969	3.921	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCc1ccccc1)[C@H]2c1ccc2c(c1)OCO2	ZINC000239306149	570050437	/nfs/dbraw/zinc/05/04/37/570050437.db2.gz	GMJARVMPYSEEPE-NFKSOIJDSA-N	0	0	489.524	3.772	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cccc(OC)c1	ZINC000239403079	570051576	/nfs/dbraw/zinc/05/15/76/570051576.db2.gz	RMEHWUIGLUBYCG-PRPYNDMISA-N	0	0	453.535	3.794	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc(O)c(OC)c1	ZINC000239439142	570052489	/nfs/dbraw/zinc/05/24/89/570052489.db2.gz	ZMPRRAIYBIUMFA-OAJKGFPOSA-N	0	0	483.561	3.890	50	30		JHEARN
O=C1Nc2ccccc2C1=NN=C1S/C(=C2/C(=O)Nc3ccccc32)C(=O)N1c1ccc(O)cc1	ZINC000252595537	570084382	/nfs/dbraw/zinc/08/43/82/570084382.db2.gz	CBVMNYANZZJBKC-RKJDAGQASA-N	0	0	481.493	3.548	50	30		JHEARN
COc1ccc(C(=O)Nc2cccc(C(C)=NNS(=O)(=O)c3ccccc3)c2)cc1OC	ZINC000252602429	570085131	/nfs/dbraw/zinc/08/51/31/570085131.db2.gz	FHYMEEZLYCREKR-UHFFFAOYSA-N	0	0	453.520	3.659	50	30		JHEARN
CCOC(=O)C(N=Nc1c(Br)cc(Br)cc1Br)C(C)=O	ZINC000252611375	570086204	/nfs/dbraw/zinc/08/62/04/570086204.db2.gz	IJMPACAHCDZPTA-UHFFFAOYSA-N	0	0	470.943	3.894	50	30		JHEARN
CCOCCCn1c2nc3ccccn3c(=O)c2cc(C#N)c1=NC(=O)c1ccc(Cl)cc1Cl	ZINC000252667097	570091012	/nfs/dbraw/zinc/09/10/12/570091012.db2.gz	CRFKRXQTJUAXQF-UHFFFAOYSA-N	0	0	496.354	3.995	50	30		JHEARN
C[C@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34CN=Nc3ccccc3)[C@]1(O)CC[C@H]2C1=CC(=O)OC1	ZINC000253499185	570100848	/nfs/dbraw/zinc/10/08/48/570100848.db2.gz	XQYWJIDANYBAFF-KVJJJVPESA-N	0	0	494.632	3.797	50	30	biogenic	JHEARN
C[C@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@@H](O)CC[C@]34CN=Nc3ccccc3)[C@]1(O)CC[C@H]2C1=CC(=O)OC1	ZINC000253499190	570100910	/nfs/dbraw/zinc/10/09/10/570100910.db2.gz	XQYWJIDANYBAFF-SHIDQTBMSA-N	0	0	494.632	3.797	50	30	biogenic	JHEARN
O=C(C#Cc1ccccc1)N1CCC2(C[C@H]2C(=O)NCC2(c3ccccc3)CCOCC2)CC1	ZINC000299772254	570176002	/nfs/dbraw/zinc/17/60/02/570176002.db2.gz	UGRWXSIQBYERHP-VWLOTQADSA-N	0	0	456.586	3.531	50	30		JHEARN
O=C(N=C1SC2=C(CCCC2)C1C(=O)N[C@H]1CCS(=O)(=O)C1)c1ccc(Cl)cc1	ZINC000334158079	570184129	/nfs/dbraw/zinc/18/41/29/570184129.db2.gz	NFPCGCPHAIAUDD-IOUVQAJZSA-N	0	0	452.985	4.000	50	30		JHEARN
Cc1cccc(S(=O)(=O)c2c(N)n(N=Cc3cccc(O)c3)c3nc4ccccc4nc32)c1	ZINC000334158221	570184216	/nfs/dbraw/zinc/18/42/16/570184216.db2.gz	YSJJQKACWNHHMI-LGSQXRGXSA-N	0	0	457.515	3.678	50	30		JHEARN
C=CCn1c(=O)/c(=C2/Sc3ccccc3N2CC)s/c1=C1\SC(=S)N(CCCC)C1=O	ZINC000033347576	127297325	/nfs/dbraw/zinc/29/73/25/127297325.db2.gz	ZKZPIGBYUBMBFN-ISPAOBMBSA-N	0	0	489.713	3.562	50	30		JHEARN
CC1=C(C(=O)N2CCOCC2)[C@H](c2ccccc2Br)C2=C(CC(C)(C)CC2=O)N1	ZINC000001133943	194040732	/nfs/dbraw/zinc/04/07/32/194040732.db2.gz	CRULTSLBJJDUEW-FQEVSTJZSA-N	0	0	459.384	3.912	50	30		JHEARN
COc1ccc(Br)cc1C(=O)NC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O	ZINC000001134859	194041345	/nfs/dbraw/zinc/04/13/45/194041345.db2.gz	ITORMWVAWJHCMK-UHFFFAOYSA-N	0	0	475.368	3.603	50	30		JHEARN
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@@H](C)C(=O)Nc3ccc(C#N)cc3)n2C)c1	ZINC000003408641	194314788	/nfs/dbraw/zinc/31/47/88/194314788.db2.gz	QCGYFYDSEZWVMF-INIZCTEOSA-N	0	0	498.634	3.504	50	30		JHEARN
CCOc1ccccc1[C@@H]1C(C(=O)OCCOC(C)C)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@H](C)C2	ZINC000004787047	194399151	/nfs/dbraw/zinc/39/91/51/194399151.db2.gz	WXDMEXIRLKIVRU-XORNHQRDSA-N	0	0	485.577	3.667	50	30		JHEARN
CCOC(=O)CN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccccc2)c2ccccc2S1(=O)=O	ZINC000008613586	194471632	/nfs/dbraw/zinc/47/16/32/194471632.db2.gz	PGEBDNWNDQCZFU-UHFFFAOYSA-N	0	0	491.521	3.663	50	30		JHEARN
N#Cc1ccsc1NC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1	ZINC000009127188	194553785	/nfs/dbraw/zinc/55/37/85/194553785.db2.gz	OALWWZUQABIVSH-UHFFFAOYSA-N	0	0	470.551	3.522	50	30		JHEARN
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccccc4Cl)n(Cc4ccco4)c3nc12	ZINC000009192189	194587589	/nfs/dbraw/zinc/58/75/89/194587589.db2.gz	BIYLLHVYTDVZIQ-QUPMIFSKSA-N	0	0	469.888	3.865	50	30		JHEARN
CCCn1c(CCC(=O)Nc2cccc(C#N)c2)nc2cc(S(=O)(=O)N3CCCC3)ccc21	ZINC000009376754	194723210	/nfs/dbraw/zinc/72/32/10/194723210.db2.gz	GXTIOYPGWXLPAW-UHFFFAOYSA-N	0	0	465.579	3.674	50	30		JHEARN
N#Cc1ccccc1-c1ccccc1C(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1	ZINC000009602380	194805333	/nfs/dbraw/zinc/80/53/33/194805333.db2.gz	KLVTWVIKVLFKSN-XMHGGMMESA-N	0	0	457.555	3.984	50	30		JHEARN
O=C(COC(=O)c1cc2ccccc2cc1O)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1	ZINC000012660350	195080153	/nfs/dbraw/zinc/08/01/53/195080153.db2.gz	VETGBHDARCMWHU-UHFFFAOYSA-N	0	0	495.557	3.592	50	30		JHEARN
C=C(C)COC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)c2c(C)n(C)n(-c3ccccc3)c2=O)c1	ZINC000012781085	195124737	/nfs/dbraw/zinc/12/47/37/195124737.db2.gz	VWACJQHSJDBZHS-UHFFFAOYSA-N	0	0	489.981	3.696	50	30		JHEARN
CCC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)COC(=O)c3ccc(-n4cncn4)nc3)sc2C1	ZINC000012789533	195130716	/nfs/dbraw/zinc/13/07/16/195130716.db2.gz	DVLYOHVBKXNRTG-INIZCTEOSA-N	0	0	478.578	3.932	50	30		JHEARN
COc1ccc(CCC2CCN(C(=O)C3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)CC2)cc1	ZINC000012791805	195132819	/nfs/dbraw/zinc/13/28/19/195132819.db2.gz	OCWNFKINAOKGTG-UHFFFAOYSA-N	0	0	495.645	3.839	50	30		JHEARN
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1N[C@@H](C)C(=O)Nc1sccc1C#N	ZINC000012792039	195132948	/nfs/dbraw/zinc/13/29/48/195132948.db2.gz	SIEGNJCGXOPOIE-HNNXBMFYSA-N	0	0	462.597	3.632	50	30		JHEARN
CCOc1ccc([C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1	ZINC000012800523	195139018	/nfs/dbraw/zinc/13/90/18/195139018.db2.gz	DOJDXBMLYQROFE-DEOSSOPVSA-N	0	0	467.591	3.721	50	30		JHEARN
C=CCN(C(=O)C1CCN(C(=O)c2ccoc2)CC1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1	ZINC000095948454	129947080	/nfs/dbraw/zinc/94/70/80/129947080.db2.gz	KZOXQZFPVOMUAT-UHFFFAOYSA-N	0	0	499.614	3.878	50	30		JHEARN
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCOC)cc1OC	ZINC000102433352	130130657	/nfs/dbraw/zinc/13/06/57/130130657.db2.gz	FODCHVBFTPLBIW-AYWGPLOBSA-N	0	0	469.534	3.869	50	30		JHEARN
O=C1CC(c2ccc(Cl)cc2)CC(=O)C1=CNCCN1CCN(C(=S)Nc2ccccc2)CC1	ZINC000102655051	130233221	/nfs/dbraw/zinc/23/32/21/130233221.db2.gz	TWAQKTCGCQVGMU-UHFFFAOYSA-N	0	0	497.064	3.844	50	30		JHEARN
COc1cccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	ZINC000102712320	130258539	/nfs/dbraw/zinc/25/85/39/130258539.db2.gz	YENCTGNNRZVMNH-NPJIAGGLSA-N	0	0	494.588	3.626	50	30		JHEARN
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3cccc([N+](=O)[O-])c3)ccc2O1	ZINC000102737033	130281860	/nfs/dbraw/zinc/28/18/60/130281860.db2.gz	JLLNJLVJTQFVEQ-LEQIOXTRSA-N	0	0	488.500	3.627	50	30		JHEARN
COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nnc(C)s2)cc1OC	ZINC000102798498	130307150	/nfs/dbraw/zinc/30/71/50/130307150.db2.gz	VXLXDLHPHFWGLO-LFVOPCPISA-N	0	0	451.504	3.798	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(OCCC(C)C)c1	ZINC000102892897	130375438	/nfs/dbraw/zinc/37/54/38/130375438.db2.gz	PGMBKXCCKAWTLP-NXLSWJSLSA-N	0	0	481.545	3.951	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1cc(OC)ccc1OC	ZINC000102897438	130379780	/nfs/dbraw/zinc/37/97/80/130379780.db2.gz	QUGSBQMVROOXFP-ZHHPLPSFSA-N	0	0	469.534	3.949	50	30		JHEARN
CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCOC)cc1OCC	ZINC000102926920	130398840	/nfs/dbraw/zinc/39/88/40/130398840.db2.gz	MBMVEIFQNPHHKQ-CIKQMSCWSA-N	0	0	481.545	3.876	50	30		JHEARN
C#CCN1C(=O)[C@](O)(CC(=O)c2ccc(Br)s2)c2cc(Br)ccc21	ZINC000010059136	518266913	/nfs/dbraw/zinc/26/69/13/518266913.db2.gz	FASCZMQCGCWQCU-KRWDZBQOSA-N	0	0	469.154	3.714	50	30		JHEARN
C#CCOC[C@@H](O)CN(CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1OC	ZINC000036302725	518301407	/nfs/dbraw/zinc/30/14/07/518301407.db2.gz	KXUGVZSVWJHTBX-QHCPKHFHSA-N	0	0	493.604	3.695	50	30		JHEARN
C#CCOC[C@H](O)CN(CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1	ZINC000036304687	518308922	/nfs/dbraw/zinc/30/89/22/518308922.db2.gz	ROJMAGWPGDYFDP-XMMPIXPASA-N	0	0	463.578	3.741	50	30		JHEARN
C#CCOC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1)C1CC1	ZINC000036303882	518310475	/nfs/dbraw/zinc/31/04/75/518310475.db2.gz	COIOIUFLWGBSCY-HSZRJFAPSA-N	0	0	461.562	3.957	50	30		JHEARN
C#CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3cccc(OC)c3)n2)cc1	ZINC000015670503	518327302	/nfs/dbraw/zinc/32/73/02/518327302.db2.gz	IYBULYBZGGZAFH-NRFANRHFSA-N	0	0	466.501	3.527	50	30		JHEARN
C#CCOc1ccc([C@@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccccc2)n3C)cc1OC	ZINC000046016904	518327314	/nfs/dbraw/zinc/32/73/14/518327314.db2.gz	VNOUURWGWZSKSJ-SFHVURJKSA-N	0	0	461.543	3.567	50	30		JHEARN
C#CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3ccc(C)cc3)n2)cc1	ZINC000015670117	518327529	/nfs/dbraw/zinc/32/75/29/518327529.db2.gz	DUHVQCYYLSVKNX-NRFANRHFSA-N	0	0	450.502	3.827	50	30		JHEARN
C=C(C)Cn1c(=O)c2c(nc3n2cc(-c2ccccc2)n3-c2cc(C)ccc2OC)n(C)c1=O	ZINC000009713435	518636912	/nfs/dbraw/zinc/63/69/12/518636912.db2.gz	HZCRZHAYABLQOO-UHFFFAOYSA-N	0	0	455.518	3.699	50	30		JHEARN
CC(C)(C)NC(=O)CCN(/N=C/c1cccc2ccccc12)C1=NS(=O)(=O)c2ccccc21	ZINC000003642114	518723006	/nfs/dbraw/zinc/72/30/06/518723006.db2.gz	KXIQLJYSNAHGKY-YZSQISJMSA-N	0	0	462.575	3.930	50	30		JHEARN
C=CCN(CC(=O)NCCc1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1	ZINC000022351982	518755951	/nfs/dbraw/zinc/75/59/51/518755951.db2.gz	POMBVNLONKNSIV-UHFFFAOYSA-N	0	0	490.931	3.903	50	30		JHEARN
C=CCN(CC(=O)Nc1cc(Cl)c(OC)cc1OC)S(=O)(=O)c1cccc(Cl)c1	ZINC000010858629	518756031	/nfs/dbraw/zinc/75/60/31/518756031.db2.gz	YTDMPQMMJINGQJ-UHFFFAOYSA-N	0	0	459.351	3.826	50	30		JHEARN
C=CCN(CC(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)cc1)C(=O)NC(C)(C)C	ZINC000036013607	518757862	/nfs/dbraw/zinc/75/78/62/518757862.db2.gz	PNPYGMIPERQZPL-UHFFFAOYSA-N	0	0	495.599	3.723	50	30		JHEARN
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cc(C)ccc3C)o2)cc1	ZINC000016047621	518772972	/nfs/dbraw/zinc/77/29/72/518772972.db2.gz	WRSAUUGHBFTPRO-UHFFFAOYSA-N	0	0	452.536	3.968	50	30		JHEARN
C=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2C)n1Cc1ccccc1)C(=O)NCC	ZINC000036040597	518795221	/nfs/dbraw/zinc/79/52/21/518795221.db2.gz	OIHXUVPPBRUYRA-UHFFFAOYSA-N	0	0	466.607	3.931	50	30		JHEARN
C=CCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(F)cc3)c3ccccc32)SC1=S	ZINC000013809845	518828729	/nfs/dbraw/zinc/82/87/29/518828729.db2.gz	JOWSNACKGZHEFT-HNENSFHCSA-N	0	0	453.520	3.568	50	30		JHEARN
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)N(CCc2ccc(OC)cc2)C1=S	ZINC000015319460	518845418	/nfs/dbraw/zinc/84/54/18/518845418.db2.gz	YKMFJXMEWBVZBG-FQEVSTJZSA-N	0	0	457.983	3.904	50	30		JHEARN
C=CCN1C(=O)[C@]2(SC1=S)[C@@H](c1ccco1)CN(C)[C@@]21c2cc(Cl)ccc2N(C)C1=O	ZINC000043732367	518848467	/nfs/dbraw/zinc/84/84/67/518848467.db2.gz	ABRCIZNUNFFRMD-UJUVCNOISA-N	0	0	474.007	3.619	50	30		JHEARN
C=CCN1C(C(=O)c2ccccc2)=C(NC(=O)COc2ccccc2)c2ccccc2S1(=O)=O	ZINC000021168333	518852633	/nfs/dbraw/zinc/85/26/33/518852633.db2.gz	CVESCNWXYUHGQP-UHFFFAOYSA-N	0	0	474.538	3.624	50	30		JHEARN
C=CCN1C2=C(C(=O)N(C[C@H]3CCCO3)C2)[C@@H](c2cccc(OCc3ccccc3)c2)NC1=O	ZINC000035843495	518856027	/nfs/dbraw/zinc/85/60/27/518856027.db2.gz	WVLYPMMZHCGDOP-RCZVLFRGSA-N	0	0	459.546	3.793	50	30		JHEARN
C=CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(Cl)cc1)=C(O)C(=O)N2C[C@@H]1CCCO1	ZINC000009556942	518877912	/nfs/dbraw/zinc/87/79/12/518877912.db2.gz	WZKMZULDVNCVRR-QYBDOPJKSA-N	0	0	478.932	3.784	50	30		JHEARN
C=CCNC(=O)COC(=O)c1ccccc1NC(=O)CSc1ncnc2sc3c(c21)CCCC3	ZINC000009960037	518894292	/nfs/dbraw/zinc/89/42/92/518894292.db2.gz	WLADQUAEUJMXNT-UHFFFAOYSA-N	0	0	496.614	3.760	50	30		JHEARN
C=CCNC(=O)[C@H](CC(C)C)N1CC2=C(C1=O)[C@H](c1ccccc1C(F)(F)F)NC(=O)N2CC	ZINC000034791475	518926079	/nfs/dbraw/zinc/92/60/79/518926079.db2.gz	XXOPWDJMIWEDLW-PXNSSMCTSA-N	0	0	478.515	3.605	50	30		JHEARN
C=CCNC(=O)c1ccc(Sc2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2)nc1	ZINC000033138551	518937566	/nfs/dbraw/zinc/93/75/66/518937566.db2.gz	KFDWXTPTIXEULD-UHFFFAOYSA-N	0	0	455.561	3.958	50	30		JHEARN
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OCC)cc1	ZINC000009492406	518939135	/nfs/dbraw/zinc/93/91/35/518939135.db2.gz	DIDVDUGJJZERAL-UHFFFAOYSA-N	0	0	493.585	3.835	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Cl)c3)c(=O)n2[C@H]1c1ccccc1	ZINC000008834766	518970493	/nfs/dbraw/zinc/97/04/93/518970493.db2.gz	JWDNCBCFEBYQRU-CURYZJDOSA-N	0	0	450.947	3.618	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)cc2)cc1	ZINC000009274707	519010710	/nfs/dbraw/zinc/01/07/10/519010710.db2.gz	MPCXYFUQHDZYMH-IUKMQXEJSA-N	0	0	476.573	3.704	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1	ZINC000009274704	519011148	/nfs/dbraw/zinc/01/11/48/519011148.db2.gz	MPCXYFUQHDZYMH-NPJIAGGLSA-N	0	0	476.573	3.704	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2OC)cc1	ZINC000020358055	519018577	/nfs/dbraw/zinc/01/85/77/519018577.db2.gz	TWAGTYCQBMJSOQ-VWLOTQADSA-N	0	0	492.572	3.561	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1	ZINC000009373700	519018895	/nfs/dbraw/zinc/01/88/95/519018895.db2.gz	AKNUSRZDQURPON-HSZRJFAPSA-N	0	0	497.544	3.892	50	30		JHEARN
C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C)cc2)c(C)c1	ZINC000009994421	519020706	/nfs/dbraw/zinc/02/07/06/519020706.db2.gz	XMTFKMLKUWNOIO-RUZDIDTESA-N	0	0	476.573	3.779	50	30		JHEARN
CC(C)(C)c1ccc(C(=O)O/N=C(/Cn2nnc(N3CCOCC3)n2)c2ccc(Cl)cc2)cc1	ZINC000008648248	519022075	/nfs/dbraw/zinc/02/20/75/519022075.db2.gz	JMPYVGHYIRSYKJ-HFTWOUSFSA-N	0	0	482.972	3.722	50	30		JHEARN
C=CCSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)s1	ZINC000010381776	519091165	/nfs/dbraw/zinc/09/11/65/519091165.db2.gz	LKAMLPVRMBVFDK-UHFFFAOYSA-N	0	0	459.018	3.897	50	30		JHEARN
C=CCn1c(=O)c2ccccc2nc1SCc1cc(=O)n2cc(Br)ccc2n1	ZINC000003531841	519161011	/nfs/dbraw/zinc/16/10/11/519161011.db2.gz	AACIRBVXBLDQDV-UHFFFAOYSA-N	0	0	455.337	3.645	50	30		JHEARN
C=CCn1c(CCNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1	ZINC000009327697	519178076	/nfs/dbraw/zinc/17/80/76/519178076.db2.gz	AVPASZJEFVPQLU-UHFFFAOYSA-N	0	0	485.953	3.973	50	30		JHEARN
C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(C)c1C	ZINC000009261805	519178096	/nfs/dbraw/zinc/17/80/96/519178096.db2.gz	QPFJRVRRONRRFO-UHFFFAOYSA-N	0	0	479.606	3.793	50	30		JHEARN
C=CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1ccccc1	ZINC000002866975	519181663	/nfs/dbraw/zinc/18/16/63/519181663.db2.gz	YZBUQAHCJFVMHG-UHFFFAOYSA-N	0	0	486.395	3.887	50	30		JHEARN
C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(C(N)=O)cc1	ZINC000002227995	519184910	/nfs/dbraw/zinc/18/49/10/519184910.db2.gz	ZRULWMLYTMHRKR-UHFFFAOYSA-N	0	0	457.943	3.526	50	30		JHEARN
C=CCN1C(=S)N=NC1c1sc(NC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)CCC4)C2)nc1C	ZINC000023111111	519197528	/nfs/dbraw/zinc/19/75/28/519197528.db2.gz	WTWBZGWIDJKARM-INIZCTEOSA-N	0	0	480.619	3.665	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1-c1ccc([N+](=O)[O-])cc1	ZINC000003559138	519224199	/nfs/dbraw/zinc/22/41/99/519224199.db2.gz	BLRCKXUXOQZKFQ-UHFFFAOYSA-N	0	0	453.480	3.557	50	30		JHEARN
C=CCn1c(SCC(=O)c2cc3c4c(c2)CCCN4C(=O)C3)nnc1[C@@H]1COc2ccccc2O1	ZINC000009741450	519229919	/nfs/dbraw/zinc/22/99/19/519229919.db2.gz	YKLGYTYXOPVUFD-QFIPXVFZSA-N	0	0	488.569	3.787	50	30		JHEARN
C=CCn1c(SCC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)nnc1[C@H]1COc2ccccc2O1	ZINC000009994779	519229989	/nfs/dbraw/zinc/22/99/89/519229989.db2.gz	OHQGZIOGBMGAPL-OAQYLSRUSA-N	0	0	479.562	3.516	50	30		JHEARN
C=CCn1c(SCc2cccc(F)c2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	ZINC000012803587	519243440	/nfs/dbraw/zinc/24/34/40/519243440.db2.gz	CCGWRNGTSZMQCD-UHFFFAOYSA-N	0	0	474.583	3.583	50	30		JHEARN
C=CCn1c(S[C@H](C)C(=O)C=C2N(C)c3ccccc3C2(C)C)nnc1[C@@H]1CCS(=O)(=O)C1	ZINC000024834493	519254735	/nfs/dbraw/zinc/25/47/35/519254735.db2.gz	UCEBVFALHFQAEW-ONJYHSAGSA-N	0	0	486.663	3.727	50	30		JHEARN
C=CCn1c(SCc2ccccc2C(=O)NCCOC)nnc1-c1ccc([N+](=O)[O-])cc1	ZINC000096291897	534444696	/nfs/dbraw/zinc/44/46/96/534444696.db2.gz	QJQJJKWAIPCMGB-UHFFFAOYSA-N	0	0	453.524	3.708	50	30		JHEARN
CCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(OCC)cc1)=C(O)C(=O)N2C[C@@H]1CCCO1	ZINC000009556860	519865323	/nfs/dbraw/zinc/86/53/23/519865323.db2.gz	OZQWULVOOYQFIN-MMTVBGGISA-N	0	0	490.556	3.753	50	30		JHEARN
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OCC)c(OC)c1	ZINC000035898343	520211877	/nfs/dbraw/zinc/21/18/77/520211877.db2.gz	RSMDGKHZUFIEGY-JEWAVWJGSA-N	0	0	471.550	3.660	50	30		JHEARN
CCCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)c1	ZINC000009582950	520552616	/nfs/dbraw/zinc/55/26/16/520552616.db2.gz	MMJZQODYJBSZTJ-RUZDIDTESA-N	0	0	485.606	3.893	50	30		JHEARN
CCOc1cc(C#N)cc(Br)c1OC(=O)Cn1cnc2c3ccccc3oc2c1=O	ZINC000008825871	520650546	/nfs/dbraw/zinc/65/05/46/520650546.db2.gz	NOXFTDLNXYCQKN-UHFFFAOYSA-N	0	0	468.263	3.781	50	30		JHEARN
CCCCOc1cccc(N2C(=NC(=O)Cc3ccccc3OC)S[C@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000009423393	520903270	/nfs/dbraw/zinc/90/32/70/520903270.db2.gz	FOMKZOPWWJEXLW-DFQRCPKNSA-N	0	0	488.631	3.718	50	30		JHEARN
CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCOC)c1	ZINC000009471028	520909408	/nfs/dbraw/zinc/90/94/08/520909408.db2.gz	AJYFDMFALTYRJQ-HSZRJFAPSA-N	0	0	467.518	3.861	50	30		JHEARN
CCOc1ccc(N2C(=O)c3ccc(C(=O)O[C@@H](C)C(=O)NC4(C#N)CCCCC4)cc3C2=O)cc1	ZINC000011175081	521040630	/nfs/dbraw/zinc/04/06/30/521040630.db2.gz	KHOVURNJJBIWFT-KRWDZBQOSA-N	0	0	489.528	3.774	50	30		JHEARN
CCOC(=O)[C@@H]1C(N=Nc2ccc([N+](=O)[O-])cc2)C[C@](C)(O)[C@@H](C(=O)OCC)[C@@H]1c1ccccc1	ZINC000036043165	521087321	/nfs/dbraw/zinc/08/73/21/521087321.db2.gz	APCTVGNZYXWDIB-YLGULPNKSA-N	0	0	483.521	3.660	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCOC)cc1OCC	ZINC000009425258	521237845	/nfs/dbraw/zinc/23/78/45/521237845.db2.gz	CRANAILYZBCEFH-XMMPIXPASA-N	0	0	497.544	3.870	50	30		JHEARN
CCN1C(C(=O)c2ccccc2)=C(NC(=O)c2ccccc2OC)c2ccccc2S1(=O)=O	ZINC000001410061	521541811	/nfs/dbraw/zinc/54/18/11/521541811.db2.gz	HNKWULREFGSWJE-UHFFFAOYSA-N	0	0	462.527	3.701	50	30		JHEARN
CCOC(=O)c1sc2ncn(/N=C/c3cc4ccc(N(CC)CC)cc4oc3=O)c(=O)c2c1C	ZINC000001881063	521620369	/nfs/dbraw/zinc/62/03/69/521620369.db2.gz	PSJVEUYUPLCYTE-RPPGKUMJSA-N	0	0	480.546	3.778	50	30		JHEARN
CCOCCC[NH+]=C(Nc1cccc(C(=O)[O-])c1)N1CCN(c2ccc(C(C)=O)cc2)CC1	ZINC000015786598	521678317	/nfs/dbraw/zinc/67/83/17/521678317.db2.gz	SJLKLXQMZLTQGR-UHFFFAOYSA-N	0	0	452.555	3.604	50	30		JHEARN
CCCN1C(=O)C(c2c(=O)n(-c3cccc(Cl)c3)[n-]c2C(C)C)=C([n+]2ccccc2)C1=O	ZINC000016570925	521699256	/nfs/dbraw/zinc/69/92/56/521699256.db2.gz	JCRBXUXKSOFOTQ-UHFFFAOYSA-O	0	0	451.934	3.789	50	30		JHEARN
COc1c2c(cc3c1[C@H](C#CCn1c4ccccc4c(=O)c4c1CCCC4)N(C)CC3)OCO2	ZINC000020411136	521889753	/nfs/dbraw/zinc/88/97/53/521889753.db2.gz	JIBXPYQFOXKUME-QHCPKHFHSA-N	0	0	456.542	3.850	50	30	biogenic	JHEARN
COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)C(C)C)c1	ZINC000013145794	522853646	/nfs/dbraw/zinc/85/36/46/522853646.db2.gz	OJEXRWOZKYMSTJ-BZNKKWMXSA-N	0	0	494.588	3.882	50	30		JHEARN
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)ccc1O	ZINC000009464867	522919717	/nfs/dbraw/zinc/91/97/17/522919717.db2.gz	MSPXACGGGRNXCU-XMMPIXPASA-N	0	0	473.481	3.951	50	30		JHEARN
COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(Cc5ccco5)c4ncn3n2)cc1OC	ZINC000009341824	523451909	/nfs/dbraw/zinc/45/19/09/523451909.db2.gz	OIIWDZAUOVCFOJ-KBKYJPHKSA-N	0	0	460.494	3.905	50	30		JHEARN
COc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1C	ZINC000009019753	523559687	/nfs/dbraw/zinc/55/96/87/523559687.db2.gz	IFMUWTRWMXLNOX-QFIPXVFZSA-N	0	0	470.953	3.568	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000020561303	523665265	/nfs/dbraw/zinc/66/52/65/523665265.db2.gz	LNFJWNBQGAWCKO-RDBACFOTSA-N	0	0	476.913	3.813	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cccc(Br)c1	ZINC000009123633	523792801	/nfs/dbraw/zinc/79/28/01/523792801.db2.gz	PDEOGPWOWRLVDW-LJQANCHMSA-N	0	0	460.324	3.991	50	30		JHEARN
CC[C@H](C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1)c1ccccc1	ZINC000013136113	523816064	/nfs/dbraw/zinc/81/60/64/523816064.db2.gz	KNEUUKGZSWDQHY-NRFANRHFSA-N	0	0	471.579	3.613	50	30		JHEARN
COc1ccc(CCNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCCCCC2)cc1OC	ZINC000002375029	523964851	/nfs/dbraw/zinc/96/48/51/523964851.db2.gz	OSFHGGBKMGMPAL-FQEVSTJZSA-N	0	0	473.577	3.993	50	30		JHEARN
COc1ccc(CN(C(=O)CSc2ncc(C#N)c(N)n2)[C@@H](C)Cc2cccs2)cc1	ZINC000027316893	523988517	/nfs/dbraw/zinc/98/85/17/523988517.db2.gz	LCDNCQNIQNAETN-HNNXBMFYSA-N	0	0	453.593	3.753	50	30		JHEARN
CCc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000009969599	524033449	/nfs/dbraw/zinc/03/34/49/524033449.db2.gz	ROKOOYUFAREVDH-XMMPIXPASA-N	0	0	460.530	3.906	50	30		JHEARN
CCc1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000009076478	524033901	/nfs/dbraw/zinc/03/39/01/524033901.db2.gz	CYZNBCAFINMUMG-LECAJKHHSA-N	0	0	460.574	3.949	50	30		JHEARN
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@@H]3c2cccc(OC)c2O)cc1OC	ZINC000018197768	524190181	/nfs/dbraw/zinc/19/01/81/524190181.db2.gz	JFDPARCZVLHYJW-ZUOKHONESA-N	0	0	463.490	3.805	50	30		JHEARN
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3ccc(F)cc3)oc21	ZINC000009662829	524257748	/nfs/dbraw/zinc/25/77/48/524257748.db2.gz	KXSUCYDFXNFNFL-HSZRJFAPSA-N	0	0	494.519	3.881	50	30		JHEARN
COc1ccccc1CNC(=O)C1CCN(c2c(C#N)cnc3cc(OC)c(OC)cc32)CC1	ZINC000044167464	524460344	/nfs/dbraw/zinc/46/03/44/524460344.db2.gz	DIBKORRXAZSMBT-UHFFFAOYSA-N	0	0	460.534	3.665	50	30		JHEARN
Cc1ccc(CN2c3ccc(Br)cc3C(=NNc3nc(C)cc(=O)[nH]3)C2=O)cc1	ZINC000020615753	524483660	/nfs/dbraw/zinc/48/36/60/524483660.db2.gz	VXKRREJADIGJRK-PLRJNAJWSA-N	0	0	452.312	3.512	50	30		JHEARN
Cc1cc(C)nc(N=C(NCCc2c[nH]c3ccc(F)cc23)NS(=O)(=O)c2ccccc2)n1	ZINC000018063824	524577742	/nfs/dbraw/zinc/57/77/42/524577742.db2.gz	UUNDFLLDRYMGKL-UHFFFAOYSA-N	0	0	466.542	3.703	50	30		JHEARN
COc1ccc(NC(=O)[C@@H]2CC(=O)N=C(NN=Cc3ccc(Cl)cc3Cl)S2)cc1OC	ZINC000009851586	524590964	/nfs/dbraw/zinc/59/09/64/524590964.db2.gz	BAUVSBKNZVABGG-LVGSUZFTSA-N	0	0	481.361	3.961	50	30		JHEARN
Cc1cccc(Oc2nc3ccccc3n3c2nn(CC(=O)Nc2cccc(C#N)c2)c3=O)c1C	ZINC000035425235	524787044	/nfs/dbraw/zinc/78/70/44/524787044.db2.gz	YUWZVDBLBAMXCB-UHFFFAOYSA-N	0	0	464.485	3.964	50	30		JHEARN
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3cccc(Cl)c3)ccc2O1	ZINC000009374074	524973651	/nfs/dbraw/zinc/97/36/51/524973651.db2.gz	XSWPUZUWJGLBDO-BXKMTCNYSA-N	0	0	496.991	3.964	50	30		JHEARN
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2ccc(C)cc2)cc1OC	ZINC000000678240	525010924	/nfs/dbraw/zinc/01/09/24/525010924.db2.gz	QLOJWVNAVZHMMZ-UHFFFAOYSA-N	0	0	479.558	3.912	50	30		JHEARN
COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3cccc(OC)c3OC)C2)cc1OC	ZINC000018198081	525232333	/nfs/dbraw/zinc/23/23/33/525232333.db2.gz	SGPLOIKDBJFIDX-NPMXOYFQSA-N	0	0	462.506	3.728	50	30		JHEARN
COc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4cc(OC)c(OC)c(OC)c4)CC3)c2c1	ZINC000044166859	525681545	/nfs/dbraw/zinc/68/15/45/525681545.db2.gz	OKOVYCUOTNLAPZ-UHFFFAOYSA-N	0	0	476.533	3.996	50	30		JHEARN
Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CN2CCN(Cc3ccc(Cl)s3)CC2)c1C#N	ZINC000022799013	525683698	/nfs/dbraw/zinc/68/36/98/525683698.db2.gz	KZZGUHUABGDVKV-GOSISDBHSA-N	0	0	476.046	3.627	50	30		JHEARN
Cc1c(C)n(Cc2ccco2)c(NC(=O)CN2CCN(Cc3nc4ccccc4s3)CC2)c1C#N	ZINC000022780887	525685119	/nfs/dbraw/zinc/68/51/19/525685119.db2.gz	JIEWZVUDWQLDDQ-UHFFFAOYSA-N	0	0	488.617	3.984	50	30		JHEARN
COc1cccc(/N=C2\S[C@H](C(=O)Nc3ccc(I)cc3)CC(=O)N2C)c1	ZINC000009678578	525780548	/nfs/dbraw/zinc/78/05/48/525780548.db2.gz	BAPDGXJHYCMEFD-VFOOBRQFSA-N	0	0	495.342	3.890	50	30		JHEARN
C[C@H](OC(=O)CCNC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)N(CCC#N)c1ccccc1	ZINC000021168068	525882073	/nfs/dbraw/zinc/88/20/73/525882073.db2.gz	VEDDKMZTHSXLSV-ABVOBTCJSA-N	0	0	466.582	3.523	50	30		JHEARN
N#CCSc1ccccc1NC(=O)COC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1	ZINC000009670440	526479158	/nfs/dbraw/zinc/47/91/58/526479158.db2.gz	OLUHHPVONZNCAG-UHFFFAOYSA-N	0	0	471.494	3.898	50	30		JHEARN
N#Cc1c(NC(=O)CCN2CCN(CC(=O)Nc3cccc(F)c3)CC2)sc2c1CCCCC2	ZINC000022799870	526527583	/nfs/dbraw/zinc/52/75/83/526527583.db2.gz	IEKSLJJTOKSRCV-UHFFFAOYSA-N	0	0	483.613	3.613	50	30		JHEARN
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3OCc3ccc(Cl)cc3)CC2)cc1	ZINC000016775718	526680911	/nfs/dbraw/zinc/68/09/11/526680911.db2.gz	DJKKJIVVOFQKDQ-UHFFFAOYSA-N	0	0	495.988	3.937	50	30		JHEARN
N#Cc1ccccc1NC(=O)CSc1nccn1-c1cccc(C(=O)NCc2ccco2)c1	ZINC000033265051	526742479	/nfs/dbraw/zinc/74/24/79/526742479.db2.gz	DYDSSXXWJYGCIJ-UHFFFAOYSA-N	0	0	457.515	3.998	50	30		JHEARN
O=C(COC(=O)c1ccccc1Cc1ccccc1)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1	ZINC000011399280	526916687	/nfs/dbraw/zinc/91/66/87/526916687.db2.gz	OORSQLLHTCNFPG-UHFFFAOYSA-N	0	0	491.569	3.544	50	30		JHEARN
Cc1nc2nc(N(Cc3ccc(C#N)cc3)S(=O)(=O)c3ccccc3)nn2c(C)c1Cl	ZINC000021660066	527199244	/nfs/dbraw/zinc/19/92/44/527199244.db2.gz	STMSWRXZGBBODR-UHFFFAOYSA-N	0	0	452.927	3.662	50	30		JHEARN
O=C(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)C(F)(F)C(F)(F)C(F)(F)F	ZINC000003108836	527520392	/nfs/dbraw/zinc/52/03/92/527520392.db2.gz	WFUWBNNONLFBOF-UHFFFAOYSA-N	0	0	481.327	3.656	50	30		JHEARN
O=C(N=C(NCc1ccncc1)Nc1ccc2c(c1)OCO2)c1cccc(Br)c1	ZINC000035481061	527661347	/nfs/dbraw/zinc/66/13/47/527661347.db2.gz	WFBGLMIBDZDQRO-UHFFFAOYSA-N	0	0	453.296	3.971	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2Cc2cccnc2)cc1	ZINC000102498210	535417835	/nfs/dbraw/zinc/41/78/35/535417835.db2.gz	PTMUBXIBGYLZSS-COUQNMRISA-N	0	0	489.528	3.834	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000102488891	535417898	/nfs/dbraw/zinc/41/78/98/535417898.db2.gz	PLXSMGYJFGIUGN-NPJIAGGLSA-N	0	0	494.588	3.546	50	30		JHEARN
CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCCOC)ccc1O	ZINC000102490283	535688790	/nfs/dbraw/zinc/68/87/90/535688790.db2.gz	YWFULPXNCABRPT-HOGKFDNTSA-N	0	0	455.507	3.566	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2F)cc1Cl	ZINC000102529426	536563123	/nfs/dbraw/zinc/56/31/23/536563123.db2.gz	OXTNHXGPFCCVJQ-MOBKVPTQSA-N	0	0	488.943	3.632	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2F)cc1Cl	ZINC000102529436	536563355	/nfs/dbraw/zinc/56/33/55/536563355.db2.gz	OXTNHXGPFCCVJQ-HOGKFDNTSA-N	0	0	488.943	3.632	50	30		JHEARN
N#Cc1ccc(NC(=S)NC(=O)COc2ccc(Br)cc2Br)cc1	ZINC000000676384	553749891	/nfs/dbraw/zinc/74/98/91/553749891.db2.gz	KSLZPZVBADRCIE-UHFFFAOYSA-N	0	0	469.158	3.975	50	30		JHEARN
CCOC(=O)C1=C(NC(=O)c2ccc(OC)cc2)S/C(=C\c2ccccc2OCC)C1=O	ZINC000000686500	553756529	/nfs/dbraw/zinc/75/65/29/553756529.db2.gz	GOQLZLIZLJWONR-RGEXLXHISA-N	0	0	453.516	3.955	50	30		JHEARN
COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(OC)c(OC)c3)[C@H]2c2cccnc2)c1	ZINC000000720382	553772007	/nfs/dbraw/zinc/77/20/07/553772007.db2.gz	SCJGGDKDSOFJNA-DEOSSOPVSA-N	0	0	474.513	3.928	50	30		JHEARN
COC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(OC)c1	ZINC000001059986	553902445	/nfs/dbraw/zinc/90/24/45/553902445.db2.gz	IOMBTTAVFMYBAN-NRFANRHFSA-N	0	0	452.482	3.797	50	30		JHEARN
COc1cc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)cc(I)c1O	ZINC000001135634	553915124	/nfs/dbraw/zinc/91/51/24/553915124.db2.gz	IMCDDBBEKOLGKL-KRWDZBQOSA-N	0	0	480.327	3.525	50	30		JHEARN
C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)nc21	ZINC000001185938	553930591	/nfs/dbraw/zinc/93/05/91/553930591.db2.gz	ZRFSHSOLQWHOFJ-UHFFFAOYSA-N	0	0	485.573	3.694	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Cl)c3)c(=O)n2[C@H]1c1ccccc1	ZINC000001822562	553992981	/nfs/dbraw/zinc/99/29/81/553992981.db2.gz	JWDNCBCFEBYQRU-PHJXOXRPSA-N	0	0	450.947	3.618	50	30		JHEARN
Nc1c(C(=O)NCCCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccc(O)c(O)c1	ZINC000001879632	554000001	/nfs/dbraw/zinc/00/00/01/554000001.db2.gz	XQUKTKRTZFUCAW-OKCVXOCRSA-N	0	0	480.528	3.823	50	30		JHEARN
COC(=O)C1=C(N)n2c(=O)/c(=C\c3ccc(C(C)C)cc3)sc2=C(C#N)[C@H]1c1ccc(C(C)C)cc1	ZINC000002051429	554011416	/nfs/dbraw/zinc/01/14/16/554011416.db2.gz	VKZJERGLTYMWTL-AKKXDVJXSA-N	0	0	499.636	3.757	50	30		JHEARN
COCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c2ccccc21	ZINC000002118320	554054495	/nfs/dbraw/zinc/05/44/95/554054495.db2.gz	MEKULLDHNMEBJK-NRFANRHFSA-N	0	0	451.519	3.965	50	30		JHEARN
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2Br)cc1	ZINC000002137117	554062469	/nfs/dbraw/zinc/06/24/69/554062469.db2.gz	XMSBZOIZZJFNPJ-UHFFFAOYSA-N	0	0	494.436	3.939	50	30		JHEARN
COC(=O)c1ccc(Cl)cc1N(CCCC#N)S(=O)(=O)c1ccc(OC)c(OC)c1	ZINC000002154936	554072063	/nfs/dbraw/zinc/07/20/63/554072063.db2.gz	KULYWHSAHCWMSZ-UHFFFAOYSA-N	0	0	452.916	3.643	50	30		JHEARN
COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(C(F)(F)F)c2)CC1	ZINC000002227002	554103828	/nfs/dbraw/zinc/10/38/28/554103828.db2.gz	LEHWXWIMEPPBCA-KRWDZBQOSA-N	0	0	455.440	3.755	50	30		JHEARN
CCOC(=O)[C@@](Nc1sc2c(c1C#N)CCCC2)(NS(=O)(=O)c1ccccc1)C(F)(F)F	ZINC000002270499	554126914	/nfs/dbraw/zinc/12/69/14/554126914.db2.gz	VWDMSLUJCCPCRE-LJQANCHMSA-N	0	0	487.525	3.711	50	30	biogenic	JHEARN
C=CCNC(=S)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OCC)c([N+](=O)[O-])c1	ZINC000002319264	554146637	/nfs/dbraw/zinc/14/66/37/554146637.db2.gz	PHIYLWBTGAMCFQ-ZVHZXABRSA-N	0	0	450.524	3.830	50	30		JHEARN
CC1(C)CC2=C(C(=O)C1)[C@@](NC(=O)c1cccnc1)(C(F)(F)F)C(=O)N2CCc1ccccc1	ZINC000002431325	554205256	/nfs/dbraw/zinc/20/52/56/554205256.db2.gz	DOPIEVQHFGKKEK-DEOSSOPVSA-N	0	0	471.479	3.841	50	30		JHEARN
COC(=O)c1ccc(/C=N/n2c(N)c(S(=O)(=O)c3ccc(C)cc3)c3nc4ccccc4nc32)cc1	ZINC000002438661	554208729	/nfs/dbraw/zinc/20/87/29/554208729.db2.gz	DWZFCARGDDJJQS-RWPZCVJISA-N	0	0	499.552	3.977	50	30		JHEARN
N#Cc1ccc(CSc2nnc(NC(=O)c3ccc(=O)n(Cc4ccccc4)n3)s2)cc1	ZINC000002652227	554268036	/nfs/dbraw/zinc/26/80/36/554268036.db2.gz	OPEJEHAHEPCLRA-UHFFFAOYSA-N	0	0	460.544	3.559	50	30		JHEARN
COC(=O)c1ccn(CSc2nncn2/N=C/c2ccc(COc3cccc(Cl)c3)o2)n1	ZINC000002733648	554317890	/nfs/dbraw/zinc/31/78/90/554317890.db2.gz	WVJKADXXWXVENA-AUEPDCJTSA-N	0	0	472.914	3.719	50	30		JHEARN
COC(=O)c1cc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C(=O)OC)c1	ZINC000002738832	554320449	/nfs/dbraw/zinc/32/04/49/554320449.db2.gz	BRTKTDCBBHBQNL-UHFFFAOYSA-N	0	0	455.229	3.667	50	30		JHEARN
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1	ZINC000002837823	554370920	/nfs/dbraw/zinc/37/09/20/554370920.db2.gz	VTQNDMXTQZHZKD-UHFFFAOYSA-N	0	0	467.522	3.576	50	30		JHEARN
COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(CC#N)cc3)cc2)cc1OC	ZINC000002884565	554405508	/nfs/dbraw/zinc/40/55/08/554405508.db2.gz	XFUPHDRIFFLKEL-UHFFFAOYSA-N	0	0	465.531	3.847	50	30		JHEARN
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC(C)C)cc2)o1	ZINC000006143986	554509533	/nfs/dbraw/zinc/50/95/33/554509533.db2.gz	DQDRQTPFNALQNE-QHCPKHFHSA-N	0	0	468.550	3.676	50	30		JHEARN
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@H]3c3cccc(Cl)c3)ccc2O1	ZINC000006498811	554546968	/nfs/dbraw/zinc/54/69/68/554546968.db2.gz	JJRXYMXKHLIQFW-HJPURHCSSA-N	0	0	482.964	3.574	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1	ZINC000008384556	554567553	/nfs/dbraw/zinc/56/75/53/554567553.db2.gz	IFXWCYQONDBFMU-XMMPIXPASA-N	0	0	480.536	3.691	50	30		JHEARN
O=[N+]([O-])c1ccc(Nc2nc(N=NCc3ccc(Br)cc3)nc(N3CCOCC3)n2)cc1	ZINC000008402288	554576382	/nfs/dbraw/zinc/57/63/82/554576382.db2.gz	WNUKZUWNSOYKSB-LPYMAVHISA-N	0	0	499.329	3.569	50	30		JHEARN
C=CCn1c(SCC(=O)NCc2ccccc2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C	ZINC000008400930	554576457	/nfs/dbraw/zinc/57/64/57/554576457.db2.gz	QOCMAWWPALYJBX-JOCHJYFZSA-N	0	0	463.607	4.000	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1ccccn1	ZINC000008416293	554578962	/nfs/dbraw/zinc/57/89/62/554578962.db2.gz	WBDABIIUOARSBV-VEXUSMLFSA-N	0	0	490.556	3.804	50	30		JHEARN
FC(F)C(F)(F)COc1nc(OCC(F)(F)C(F)F)nc(OCC(F)(F)C(F)F)n1	ZINC000008424342	554579467	/nfs/dbraw/zinc/57/94/67/554579467.db2.gz	MIQGZOPQTAIUTN-UHFFFAOYSA-N	0	0	471.198	3.709	50	30		JHEARN
C=CCn1c(CNC(=O)c2cccs2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2	ZINC000008442105	554591621	/nfs/dbraw/zinc/59/16/21/554591621.db2.gz	UPYBFSNPFPZTNI-UHFFFAOYSA-N	0	0	498.659	3.998	50	30		JHEARN
COc1ccccc1[C@@H]1C(C(=O)c2ccc3c(c2)OCCO3)=C(O)C(=O)N1Cc1cccnc1	ZINC000008739858	554641538	/nfs/dbraw/zinc/64/15/38/554641538.db2.gz	ARXPJQHFRPJUKF-HSZRJFAPSA-N	0	0	458.470	3.640	50	30		JHEARN
COc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(I)cc3)S2)cc1	ZINC000008742709	554645342	/nfs/dbraw/zinc/64/53/42/554645342.db2.gz	UDBVOVYXTXONBS-VFOOBRQFSA-N	0	0	495.342	3.890	50	30		JHEARN
COc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC	ZINC000008743866	554647048	/nfs/dbraw/zinc/64/70/48/554647048.db2.gz	MADUETCEFCBSJO-HSZRJFAPSA-N	0	0	491.544	3.886	50	30		JHEARN
C=CCN1c2cc(C(=O)N3CCN(C(=O)OCC)CC3)ccc2Sc2ccccc2C1=O	ZINC000008813305	554695730	/nfs/dbraw/zinc/69/57/30/554695730.db2.gz	SLPYRKOVEUUJCD-UHFFFAOYSA-N	0	0	451.548	3.898	50	30		JHEARN
COc1cccc(/C=N/n2c(N)c(S(=O)(=O)c3ccccc3)c3nc4ccccc4nc32)c1	ZINC000008818486	554702626	/nfs/dbraw/zinc/70/26/26/554702626.db2.gz	BFAKIWVXLJOSEH-CVKSISIWSA-N	0	0	457.515	3.890	50	30		JHEARN
Cc1ccc(Nc2nc(N=NCc3ccc([N+](=O)[O-])cc3)nc(N3CCOCC3)n2)cc1Cl	ZINC000008826673	554716475	/nfs/dbraw/zinc/71/64/75/554716475.db2.gz	YJDPXXBJIOXXTP-YDZHTSKRSA-N	0	0	468.905	3.768	50	30		JHEARN
CCOC(=O)COc1c(Cl)cc([C@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)cc1OC	ZINC000008829869	554719951	/nfs/dbraw/zinc/71/99/51/554719951.db2.gz	XXDOYLUNRHHTGS-OAQYLSRUSA-N	0	0	474.966	3.810	50	30		JHEARN
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)cc1	ZINC000008858435	554755281	/nfs/dbraw/zinc/75/52/81/554755281.db2.gz	WMKPFSFHUIVQPZ-JOCHJYFZSA-N	0	0	470.591	3.838	50	30		JHEARN
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1	ZINC000008858440	554755586	/nfs/dbraw/zinc/75/55/86/554755586.db2.gz	XTMUUNYMVBTAFG-DEOSSOPVSA-N	0	0	482.552	3.915	50	30		JHEARN
COc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1Cl	ZINC000008859412	554755977	/nfs/dbraw/zinc/75/59/77/554755977.db2.gz	SLRHBNSYGSASAK-NRFANRHFSA-N	0	0	491.371	3.913	50	30		JHEARN
C=CCn1cc(C(=O)NCCc2ccccc2)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21	ZINC000008877763	554773137	/nfs/dbraw/zinc/77/31/37/554773137.db2.gz	ILQGMXKBEJDXJS-UHFFFAOYSA-N	0	0	493.629	3.725	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(F)c2)cc1Cl	ZINC000008893312	554781859	/nfs/dbraw/zinc/78/18/59/554781859.db2.gz	AFEFBYFNPFLYBF-JOCHJYFZSA-N	0	0	488.943	3.788	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(F)c2)cc1Cl	ZINC000008893317	554781942	/nfs/dbraw/zinc/78/19/42/554781942.db2.gz	AFEFBYFNPFLYBF-QFIPXVFZSA-N	0	0	488.943	3.788	50	30		JHEARN
COc1ccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccc(F)cc2)cc1	ZINC000008918853	554815825	/nfs/dbraw/zinc/81/58/25/554815825.db2.gz	DALHRUJNIYIOAN-UHFFFAOYSA-N	0	0	453.495	3.734	50	30		JHEARN
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000008920933	554817704	/nfs/dbraw/zinc/81/77/04/554817704.db2.gz	JYCPMKNEXLFNOB-NPJIAGGLSA-N	0	0	494.588	3.628	50	30		JHEARN
Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)ccc1OCC(C)C	ZINC000008926885	554824352	/nfs/dbraw/zinc/82/43/52/554824352.db2.gz	IGUADIUNLHTFGY-RUZDIDTESA-N	0	0	493.604	3.725	50	30		JHEARN
N#Cc1nc2c(nc1C#N)n(Cc1ccc(C(F)(F)F)cc1)c(N)c2S(=O)(=O)c1ccccc1	ZINC000009156356	554945957	/nfs/dbraw/zinc/94/59/57/554945957.db2.gz	YYSDBJJNGUDJCP-UHFFFAOYSA-N	0	0	482.447	3.657	50	30		JHEARN
N#Cc1nc(/C=C2/SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)oc1N1CCCCC1	ZINC000009158134	554947771	/nfs/dbraw/zinc/94/77/71/554947771.db2.gz	RVALMAANNHPACQ-RQZCQDPDSA-N	0	0	454.533	3.667	50	30		JHEARN
CCCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1cccc([N+](=O)[O-])c1	ZINC000009185561	554958339	/nfs/dbraw/zinc/95/83/39/554958339.db2.gz	HCWCVSAOFBNLLD-XAYXJRQQSA-N	0	0	470.489	3.669	50	30		JHEARN
CC(C)OCCCn1c2nc3ccccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccc(Cl)cc1	ZINC000009215762	554983414	/nfs/dbraw/zinc/98/34/14/554983414.db2.gz	WKFNMTYTZSGENE-QUPMIFSKSA-N	0	0	475.936	3.730	50	30		JHEARN
Cc1cccn2c1nc1c(cc(C#N)/c(=N\C(=O)c3ccccc3Br)n1CC(C)C)c2=O	ZINC000009222238	554991091	/nfs/dbraw/zinc/99/10/91/554991091.db2.gz	LAUZFVGEAJJHNJ-SGWCAAJKSA-N	0	0	490.361	3.989	50	30		JHEARN
CCCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccc(OC)c(OC)c1	ZINC000009223008	554992893	/nfs/dbraw/zinc/99/28/93/554992893.db2.gz	XFYNEHAGGSXFCH-BGABXYSRSA-N	0	0	485.544	3.778	50	30		JHEARN
N#Cc1cccc(Cn2nnc3c2nc(C2CCN(C(=O)c4ccccc4Cl)CC2)[nH]c3=O)c1	ZINC000009250997	555024521	/nfs/dbraw/zinc/02/45/21/555024521.db2.gz	YYMGRGPEXUNWFK-UHFFFAOYSA-N	0	0	473.924	3.520	50	30		JHEARN
Cc1occc1-c1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@@H]2CCCO2)n1C	ZINC000009257473	555033407	/nfs/dbraw/zinc/03/34/07/555033407.db2.gz	OBNCYPXICPORCL-INIZCTEOSA-N	0	0	454.556	3.583	50	30		JHEARN
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1c(NC(=O)C(C)C)sc2c1CCC2	ZINC000009387901	555149551	/nfs/dbraw/zinc/14/95/51/555149551.db2.gz	SNSLRMUXURGSFA-UHFFFAOYSA-N	0	0	461.565	3.880	50	30		JHEARN
Cc1ccc(-c2cc(C(=O)N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)c3ccccc3n2)o1	ZINC000009494942	555279398	/nfs/dbraw/zinc/27/93/98/555279398.db2.gz	XUDWNXBWCMKHMY-UHFFFAOYSA-N	0	0	486.553	3.822	50	30		JHEARN
N#Cc1ccc(NC(=O)COC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1Cl	ZINC000009634964	555341084	/nfs/dbraw/zinc/34/10/84/555341084.db2.gz	CLMAVOMMUNFKGU-UHFFFAOYSA-N	0	0	460.317	3.899	50	30		JHEARN
Cc1ccc(NC(=O)COc2ccc(-c3ccc(C#N)cc3)cc2)cc1S(=O)(=O)N1CCOCC1	ZINC000009578258	555379024	/nfs/dbraw/zinc/37/90/24/555379024.db2.gz	ZFYCMBOESLQTPT-UHFFFAOYSA-N	0	0	491.569	3.572	50	30		JHEARN
N#Cc1ccsc1NC(=O)CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2	ZINC000009666552	555379144	/nfs/dbraw/zinc/37/91/44/555379144.db2.gz	AMQPFXIHBXQYDJ-UHFFFAOYSA-N	0	0	476.587	3.924	50	30		JHEARN
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cc(-c3cccs3)nc3ccccc32)CC1	ZINC000009764946	555490431	/nfs/dbraw/zinc/49/04/31/555490431.db2.gz	IMWDPWBSZNTEPH-UHFFFAOYSA-N	0	0	488.594	3.982	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2nc(C)c(C(=O)OCC)s2)nc2sc(C)c(C)c2c1=O	ZINC000013549728	555491109	/nfs/dbraw/zinc/49/11/09/555491109.db2.gz	JBFSBCSHZWRYGI-UHFFFAOYSA-N	0	0	478.621	3.933	50	30		JHEARN
CCOC(=O)c1ccc(-c2ccc(C=Nn3c(=O)[nH]c4c5cc(F)ccc5[nH]c4c3=O)o2)cc1	ZINC000013550256	555491328	/nfs/dbraw/zinc/49/13/28/555491328.db2.gz	YMDFLCJBGAGCDF-RPPGKUMJSA-N	0	0	460.421	3.629	50	30		JHEARN
CCOC(=O)CN1C(=O)C[C@H](C(=O)Nc2ccc(OC)cc2)S/C1=N\c1ccc(Cl)cc1	ZINC000013552605	555492818	/nfs/dbraw/zinc/49/28/18/555492818.db2.gz	ATLRUOKHJJHBRJ-UEAMBXKFSA-N	0	0	475.954	3.872	50	30		JHEARN
COc1ccc(-c2csc(C3=C(N)N(Cc4cc(OC)c(OC)c(OC)c4)CC3=O)n2)cc1	ZINC000013570280	555508411	/nfs/dbraw/zinc/50/84/11/555508411.db2.gz	XJSMRLUELFBMKL-UHFFFAOYSA-N	0	0	467.547	3.557	50	30		JHEARN
Cc1nn(-c2cccc(C(F)(F)F)c2)c2sc(C(=O)NCCCc3n[nH]c(N)c3C#N)cc12	ZINC000009798973	555515666	/nfs/dbraw/zinc/51/56/66/555515666.db2.gz	VDXAXEJMXZRBGB-UHFFFAOYSA-N	0	0	473.484	3.954	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3cccs3)C2)[C@H]1c1ccc(F)cc1	ZINC000019858234	555519225	/nfs/dbraw/zinc/51/92/25/555519225.db2.gz	ZXTHEULJPWVCSJ-RYGJVYDSSA-N	0	0	455.507	3.821	50	30		JHEARN
C=CCN1C(=O)[C@@]2(SC1=S)[C@@H](c1cccc(F)c1)CN(C)[C@@]21c2cc(F)ccc2N(C)C1=O	ZINC000013607243	555531251	/nfs/dbraw/zinc/53/12/51/555531251.db2.gz	UXQCSAHOXKOJMJ-QFWMQHCXSA-N	0	0	485.581	3.651	50	30		JHEARN
COC(=O)c1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2Cc2cccnc2)cc1	ZINC000013691990	555586504	/nfs/dbraw/zinc/58/65/04/555586504.db2.gz	YAOXPRVVAVBAAM-LJQANCHMSA-N	0	0	463.515	3.720	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1cc2c(cc1[N+](=O)[O-])OCO2	ZINC000013895809	555643121	/nfs/dbraw/zinc/64/31/21/555643121.db2.gz	IXVAVZCUSOQYEZ-KQWDOYEDSA-N	0	0	451.435	3.554	50	30		JHEARN
CCOC(=O)C1CCN([C@H](C(=O)NC2CCCCC2)c2cc3c(cc2[N+](=O)[O-])OCO3)CC1	ZINC000020108464	555643397	/nfs/dbraw/zinc/64/33/97/555643397.db2.gz	RBNGDTXOUVKRPL-NRFANRHFSA-N	0	0	461.515	3.929	50	30		JHEARN
COc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000020150217	555666717	/nfs/dbraw/zinc/66/67/17/555666717.db2.gz	BWDJMNKYICJCNT-XMMPIXPASA-N	0	0	476.529	3.742	50	30		JHEARN
N#Cc1ccc(OC[C@@H](O)CSc2nnc(CN3CCCCC3)n2-c2ccc(F)cc2)cc1	ZINC000014044191	555674767	/nfs/dbraw/zinc/67/47/67/555674767.db2.gz	CGIMCDMGVVNPOM-OAQYLSRUSA-N	0	0	467.570	3.796	50	30		JHEARN
Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1	ZINC000020167225	555677778	/nfs/dbraw/zinc/67/77/78/555677778.db2.gz	BIGJHHVBMWJSOD-HSZRJFAPSA-N	0	0	479.533	3.512	50	30		JHEARN
CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)ONC(=N)c1c(Cl)cccc1Cl	ZINC000014074982	555679622	/nfs/dbraw/zinc/67/96/22/555679622.db2.gz	PMRITIZCEODUKK-MRXNPFEDSA-N	0	0	478.785	3.813	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(Cl)c(O)c(OCC)c1	ZINC000020175546	555681526	/nfs/dbraw/zinc/68/15/26/555681526.db2.gz	RJGYGRAMFSJMLH-OWOPXTPDSA-N	0	0	477.941	3.620	50	30		JHEARN
CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000020193149	555694379	/nfs/dbraw/zinc/69/43/79/555694379.db2.gz	LGWHCCBAQXYENP-DEOSSOPVSA-N	0	0	492.572	3.623	50	30		JHEARN
COc1cc(OC)c(OC)cc1/C=C1\CN(C)C/C(=C/c2cc(OC)c(OC)cc2OC)C1=O	ZINC000020230543	555721083	/nfs/dbraw/zinc/72/10/83/555721083.db2.gz	VMXWTXCPAUIJMI-NCEWWTOFSA-N	0	0	469.534	3.720	50	30		JHEARN
CC(C)[C@@H](NC(=O)Cc1cccc2ccccc21)C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1	ZINC000014244165	555745913	/nfs/dbraw/zinc/74/59/13/555745913.db2.gz	LXCQUGQXHRNMTI-MUUNZHRXSA-N	0	0	468.601	3.739	50	30		JHEARN
CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	ZINC000020264409	555746471	/nfs/dbraw/zinc/74/64/71/555746471.db2.gz	VKDBVQCMGKVUOZ-DEOSSOPVSA-N	0	0	498.551	3.534	50	30		JHEARN
C=CCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)c1	ZINC000020264669	555746926	/nfs/dbraw/zinc/74/69/26/555746926.db2.gz	CQPZLOSHQMKQBK-QFIPXVFZSA-N	0	0	468.575	3.614	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(C(C)(C)C)cc2)c([O-])c1	ZINC000020309626	555766913	/nfs/dbraw/zinc/76/69/13/555766913.db2.gz	BWWPLEKPHNABMH-JOCHJYFZSA-N	0	0	452.551	3.838	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1C(F)(F)F	ZINC000020351257	555779950	/nfs/dbraw/zinc/77/99/50/555779950.db2.gz	MFTVFIXMSFCEPN-LSKLOWJMSA-N	0	0	451.441	3.882	50	30		JHEARN
CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCN(C(C)C)C3)cc1	ZINC000011667702	555798392	/nfs/dbraw/zinc/79/83/92/555798392.db2.gz	DHKDEMYDZWCMPX-UHFFFAOYSA-N	0	0	460.625	3.669	50	30		JHEARN
N#Cc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCCC2)cc1	ZINC000015316890	555896714	/nfs/dbraw/zinc/89/67/14/555896714.db2.gz	MVFAYBXRAICIJN-UHFFFAOYSA-N	0	0	452.580	3.975	50	30		JHEARN
C=CCn1c(C)nnc1S[C@H](C)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1	ZINC000012537400	556010636	/nfs/dbraw/zinc/01/06/36/556010636.db2.gz	DBSXPSWIUHYPCH-CYBMUJFWSA-N	0	0	455.506	3.747	50	30		JHEARN
N#Cc1ccc(CN2CCN(CC(=O)Nc3nc(-c4c[nH]c5ccccc45)cs3)CC2)cc1	ZINC000023248185	556034105	/nfs/dbraw/zinc/03/41/05/556034105.db2.gz	XABGTFJVRBJGEZ-UHFFFAOYSA-N	0	0	456.575	3.919	50	30		JHEARN
O=S(=O)(Nc1cccc(C#Cc2cccs2)c1)c1ccc(S(=O)(=O)N2CCCC2)cc1	ZINC000012560630	556052556	/nfs/dbraw/zinc/05/25/56/556052556.db2.gz	PUVDVAMTXKSBSJ-UHFFFAOYSA-N	0	0	472.613	3.733	50	30		JHEARN
COC(=O)c1ccc(C(=O)OC)c(NC(=NS(=O)(=O)c2ccc(F)cc2)c2ccccc2)c1	ZINC000012560911	556053368	/nfs/dbraw/zinc/05/33/68/556053368.db2.gz	IOLOYRUPCSSMOJ-UHFFFAOYSA-N	0	0	470.478	3.647	50	30		JHEARN
Cc1ccc(-c2csc3ncn(CC(=O)N4CCN(Cc5ccc(C#N)cc5)CC4)c(=O)c23)cc1	ZINC000012567597	556067184	/nfs/dbraw/zinc/06/71/84/556067184.db2.gz	MBILIDNZPKMWCW-UHFFFAOYSA-N	0	0	483.597	3.650	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2cc3c(cc2C(C)=O)OCO3)nnc1[C@@H]1COc2ccccc2O1	ZINC000023534106	556076806	/nfs/dbraw/zinc/07/68/06/556076806.db2.gz	NMPVACUYHYXOJM-NRFANRHFSA-N	0	0	494.529	3.639	50	30		JHEARN
C=CCn1c(S[C@H](C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nc2cc(Cl)ccc2c1=O	ZINC000012778950	556111203	/nfs/dbraw/zinc/11/12/03/556111203.db2.gz	RSHXDTDZPKDOPV-LLVKDONJSA-N	0	0	455.927	3.525	50	30		JHEARN
C=CCn1c(S[C@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)nnc1-c1ccncc1	ZINC000012782338	556111906	/nfs/dbraw/zinc/11/19/06/556111906.db2.gz	QNBQDAPOBHUFNE-IBGZPJMESA-N	0	0	451.527	3.979	50	30		JHEARN
C[C@@H](NCC(=O)Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1)c1ccccc1Cl	ZINC000013039923	556242003	/nfs/dbraw/zinc/24/20/03/556242003.db2.gz	UOWYJBGXBRFNDV-MRXNPFEDSA-N	0	0	463.003	3.880	50	30		JHEARN
Cc1ccc(C)c(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)O[C@@H](C)C2)c1	ZINC000017887117	556270028	/nfs/dbraw/zinc/27/00/28/556270028.db2.gz	VFZBSUCPYPGXMJ-SVMVAKDDSA-N	0	0	450.564	3.899	50	30		JHEARN
CC[S@](=O)c1ccccc1C(=O)OCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccccc1	ZINC000027427124	556278469	/nfs/dbraw/zinc/27/84/69/556278469.db2.gz	CVWDJFOEHABMDK-MGBGTMOVSA-N	0	0	463.559	3.948	50	30		JHEARN
COc1ccc(NC(=O)/C(C#N)=c2\s/c(=C/c3ccccc3Cl)c(=O)n2-c2ccccc2)cc1	ZINC000027460997	556278773	/nfs/dbraw/zinc/27/87/73/556278773.db2.gz	PFCKBILFIDITAH-OVPFCUNLSA-N	0	0	487.968	3.703	50	30		JHEARN
Cc1ccc(NC(=NOCC(=O)NC(c2ccccc2)c2ccccc2)c2nonc2N)cc1	ZINC000018194813	556301952	/nfs/dbraw/zinc/30/19/52/556301952.db2.gz	UWCSXLHJYDVQBR-UHFFFAOYSA-N	0	0	456.506	3.656	50	30		JHEARN
COc1cc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccccc3[N+](=O)[O-])C2)cc(OC)c1OC	ZINC000018198229	556305312	/nfs/dbraw/zinc/30/53/12/556305312.db2.gz	NZUGWOAZITVTLX-WHEQGISXSA-N	0	0	477.477	3.628	50	30		JHEARN
C=CCN(C(=O)COc1ccccc1C#N)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1	ZINC000013108480	556305751	/nfs/dbraw/zinc/30/57/51/556305751.db2.gz	XBLRGAUHKMOULI-UHFFFAOYSA-N	0	0	453.545	3.683	50	30		JHEARN
Cc1nc(C)c(C#N)c(SCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1	ZINC000029674700	556355152	/nfs/dbraw/zinc/35/51/52/556355152.db2.gz	YRGBYHQVSZHRIV-UHFFFAOYSA-N	0	0	457.603	3.991	50	30		JHEARN
CN(CC(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1)Cc1cccc(Cl)c1Cl	ZINC000030595336	556368176	/nfs/dbraw/zinc/36/81/76/556368176.db2.gz	XCKUJNIGZCYGJS-UHFFFAOYSA-N	0	0	474.348	3.894	50	30		JHEARN
CN(CC(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1)Cc1ccc(C(F)(F)F)cc1	ZINC000030595346	556368222	/nfs/dbraw/zinc/36/82/22/556368222.db2.gz	KFHSARUTWYQRCN-UHFFFAOYSA-N	0	0	473.455	3.606	50	30		JHEARN
CCCCOc1ccc(C(=O)O/N=C2\c3ccccc3N(CC(=O)N(CC)CC)C2=O)cc1	ZINC000030836413	556375859	/nfs/dbraw/zinc/37/58/59/556375859.db2.gz	BFFANEUYQNRERC-WNAAXNPUSA-N	0	0	451.523	3.642	50	30		JHEARN
CCCCC(=O)OCC(=O)[C@@]1(O)[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	ZINC000031333842	556396127	/nfs/dbraw/zinc/39/61/27/556396127.db2.gz	FEROCCAEIIKMJT-SUYDQAKGSA-N	0	0	476.585	3.637	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(OC)cc1Br	ZINC000019827621	556396999	/nfs/dbraw/zinc/39/69/99/556396999.db2.gz	VSDVYHFDWQRUDM-LJQANCHMSA-N	0	0	450.329	3.997	50	30		JHEARN
N#Cc1nc(-c2ccco2)oc1N1CCC(C(=O)N2CCC(C(=O)NCc3ccccc3)CC2)CC1	ZINC000032809673	556499240	/nfs/dbraw/zinc/49/92/40/556499240.db2.gz	IGPOAIHXWVOERH-UHFFFAOYSA-N	0	0	487.560	3.578	50	30		JHEARN
C[C@H](Sc1nnc(N2CCC(C)CC2)n1C[C@H]1CCCO1)C(=O)Nc1ccc(C#N)cc1	ZINC000032876395	556519444	/nfs/dbraw/zinc/51/94/44/556519444.db2.gz	RVOZQLBSOFKDHD-FXAWDEMLSA-N	0	0	454.600	3.684	50	30		JHEARN
C=CCn1c(COc2ccc(CC)cc2)nnc1SCCN1C(=O)c2ccccc2S1(=O)=O	ZINC000032945287	556560314	/nfs/dbraw/zinc/56/03/14/556560314.db2.gz	SQUWHACEOXEIMF-UHFFFAOYSA-N	0	0	484.603	3.542	50	30		JHEARN
COC(=O)c1ccccc1-c1ccc(C=NN=c2nc(N3CCCC3)[nH]c(N3CCCC3)n2)o1	ZINC000008721680	562954800	/nfs/dbraw/zinc/95/48/00/562954800.db2.gz	TYCSLEWFIFRTTH-PCLIKHOPSA-N	0	0	461.526	3.565	50	30		JHEARN
Cc1ccccc1-n1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1N1CCOCC1	ZINC000008719609	569597555	/nfs/dbraw/zinc/59/75/55/569597555.db2.gz	OVWMCNDPLKVVNA-UHFFFAOYSA-N	0	0	494.646	3.955	50	30		JHEARN
CCn1nc(C)c(CNC(=NC(=O)c2ccc(NC(C)=O)cc2)Nc2ccccc2OC)c1C	ZINC000032971950	569604000	/nfs/dbraw/zinc/60/40/00/569604000.db2.gz	VHPDKOLWQBELQT-UHFFFAOYSA-N	0	0	462.554	3.885	50	30		JHEARN
COc1ccc(NC(=NC(=O)c2ccc(OC)c(OC)c2)NCCc2c(C)nn(C)c2C)cc1OC	ZINC000032973807	569605185	/nfs/dbraw/zinc/60/51/85/569605185.db2.gz	UYTZLACVAHVGKY-UHFFFAOYSA-N	0	0	495.580	3.512	50	30		JHEARN
COc1cc(NC(=NC(=O)c2ccc(C)c(F)c2)NCCc2c(C)nn(C)c2C)cc(OC)c1	ZINC000032973828	569605214	/nfs/dbraw/zinc/60/52/14/569605214.db2.gz	KVVZEKDXPWICDJ-UHFFFAOYSA-N	0	0	467.545	3.942	50	30		JHEARN
C=CCn1c(COc2ccccc2F)nnc1S[C@@H](C)C(=O)c1ccc2c(c1)NC(=O)CO2	ZINC000032986289	569608761	/nfs/dbraw/zinc/60/87/61/569608761.db2.gz	XQMJUSOZYRDKSD-AWEZNQCLSA-N	0	0	468.510	3.877	50	30		JHEARN
C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)NC[C@@H]2COc3ccccc3O2)c1	ZINC000032995894	569610343	/nfs/dbraw/zinc/61/03/43/569610343.db2.gz	LXBPPUSVRBFUOV-HXUWFJFHSA-N	0	0	494.569	3.646	50	30		JHEARN
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1OC(C)C	ZINC000033834284	569635898	/nfs/dbraw/zinc/63/58/98/569635898.db2.gz	KKKZJFPTHVGLFC-FQQGMQMYSA-N	0	0	485.577	3.667	50	30		JHEARN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(F)c1	ZINC000033834437	569636187	/nfs/dbraw/zinc/63/61/87/569636187.db2.gz	UMCYMLNJGYUUBS-YHBQJITHSA-N	0	0	461.555	3.735	50	30		JHEARN
C=CCN1C2=C(C(=O)N([C@@H](CC(C)C)C(=O)NC(C)C)C2)[C@@H](c2ccccc2C(F)(F)F)NC1=O	ZINC000034791515	569660356	/nfs/dbraw/zinc/66/03/56/569660356.db2.gz	IMSPDCZKLAADIU-GHTZIAJQSA-N	0	0	492.542	3.993	50	30		JHEARN
C=CCN1C2=C(C(=O)N([C@H](CC(C)C)C(=O)NC(C)C)C2)[C@@H](c2ccccc2C(F)(F)F)NC1=O	ZINC000034791517	569660359	/nfs/dbraw/zinc/66/03/59/569660359.db2.gz	IMSPDCZKLAADIU-WIYYLYMNSA-N	0	0	492.542	3.993	50	30		JHEARN
C=CCn1c(=O)c2sc(N3CCCCC3)nc2nc1SCC(=O)Nc1ccc(F)cc1	ZINC000065320147	569674545	/nfs/dbraw/zinc/67/45/45/569674545.db2.gz	WJQXNIAKTPZEGF-UHFFFAOYSA-N	0	0	459.572	3.899	50	30		JHEARN
Cc1noc(C)c1COc1cccc(C(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)c1	ZINC000035301276	569679827	/nfs/dbraw/zinc/67/98/27/569679827.db2.gz	YBPLVYTZDIBFNG-UHFFFAOYSA-N	0	0	468.535	3.593	50	30		JHEARN
COCCN(CC(=O)N(CCc1ccccc1)Cc1ccco1)C(=O)Nc1cccc(C#N)c1	ZINC000035343095	569681447	/nfs/dbraw/zinc/68/14/47/569681447.db2.gz	VGRVWJZLXUNDPA-UHFFFAOYSA-N	0	0	460.534	3.903	50	30		JHEARN
C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)CC[C@H](O)CCC[C@@H](C)C/C=C/[C@H]3[C@@H]1O	ZINC000084403325	569709115	/nfs/dbraw/zinc/70/91/15/569709115.db2.gz	WIULKAASLBZREV-RXPQEOCGSA-N	0	0	481.633	3.716	50	30	in-vitro	JHEARN
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OC)c(OC)c2)c1	ZINC000085945442	569716682	/nfs/dbraw/zinc/71/66/82/569716682.db2.gz	WWOIGFMCPXTAKM-QHCPKHFHSA-N	0	0	477.517	3.578	50	30		JHEARN
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)ccc1O	ZINC000087706099	569717994	/nfs/dbraw/zinc/71/79/94/569717994.db2.gz	NFHBIZBUKMPGNB-UPCLLVRISA-N	0	0	489.528	3.589	50	30		JHEARN
N#Cc1ccccc1N1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)N3CCc4ccccc4C3)[C@H]2C1	ZINC000035894764	569723217	/nfs/dbraw/zinc/72/32/17/569723217.db2.gz	PCHVUJJRXDWRMS-LEAFIULHSA-N	0	0	493.567	3.919	50	30		JHEARN
COc1ccccc1N1C(=O)C[C@H](SC(=N)NN=C(C)C=Cc2ccc(N(C)C)cc2)C1=O	ZINC000096544387	569740837	/nfs/dbraw/zinc/74/08/37/569740837.db2.gz	UNFZYNUICHEZLF-GAIFXYDUSA-N	0	0	465.579	3.740	50	30		JHEARN
CCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccccc1	ZINC000097949535	569746935	/nfs/dbraw/zinc/74/69/35/569746935.db2.gz	OIJIENQSPVTMNR-SFHVURJKSA-N	0	0	474.627	3.706	50	30		JHEARN
CCCCCCCCn1c(N=NCc2cc(Br)ccc2O)nc2c1c(=O)[nH]c(=O)n2C	ZINC000097968810	569748217	/nfs/dbraw/zinc/74/82/17/569748217.db2.gz	COMXYJKIARPXGS-YDZHTSKRSA-N	0	0	491.390	3.698	50	30		JHEARN
COc1ccc(C(C)=NNC(=N)S[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)cc1	ZINC000100026790	569751490	/nfs/dbraw/zinc/75/14/90/569751490.db2.gz	MLJRIXMLTIBUPP-UXHMZNKVSA-N	0	0	475.368	3.771	50	30		JHEARN
CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3cccc(OCC)c3)CC(=O)N2C)cc1	ZINC000100213162	569755624	/nfs/dbraw/zinc/75/56/24/569755624.db2.gz	WHVCYXHDPCWWHV-VWOFGYOZSA-N	0	0	455.536	3.852	50	30		JHEARN
CCOC(=O)C1=C(Nc2ccc(OC)cc2OC)SC(=Cc2c(O)cc(OC)cc2OC)C1=O	ZINC000036301447	569759045	/nfs/dbraw/zinc/75/90/45/569759045.db2.gz	QEKXSGRLDKAYCX-UDWIEESQSA-N	0	0	487.530	3.970	50	30		JHEARN
C#CCOC[C@H](O)CN(CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1	ZINC000036316371	569762879	/nfs/dbraw/zinc/76/28/79/569762879.db2.gz	BOAKAIRIXGQKSD-HSZRJFAPSA-N	0	0	493.604	3.695	50	30		JHEARN
CC(=NNC(=N)S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O)c1ccc(F)cc1	ZINC000100507785	569763150	/nfs/dbraw/zinc/76/31/50/569763150.db2.gz	AHDLWWWFRAQELX-BRUSPLQXSA-N	0	0	463.332	3.902	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCc1ccc(OC)cc1)[C@H]2c1ccc(C)o1	ZINC000100549764	569764146	/nfs/dbraw/zinc/76/41/46/569764146.db2.gz	TVFJNTPTSSVBRO-KLGSUFROSA-N	0	0	479.529	3.953	50	30		JHEARN
C#CCOC[C@H](O)CN(CCOC)Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1cccc(F)c1	ZINC000036346628	569770308	/nfs/dbraw/zinc/77/03/08/569770308.db2.gz	ABEPRVDRGWOFBI-HSZRJFAPSA-N	0	0	485.531	3.710	50	30		JHEARN
Cc1c(-c2ccccc2)oc2c(-c3nc(C#N)c(N4CCC(C(N)=O)CC4)o3)cccc2c1=O	ZINC000036358140	569772099	/nfs/dbraw/zinc/77/20/99/569772099.db2.gz	PTPSFNVIKXACAX-UHFFFAOYSA-N	0	0	454.486	3.997	50	30		JHEARN
C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(Cc2ccccc2)cc1	ZINC000100874788	569773538	/nfs/dbraw/zinc/77/35/38/569773538.db2.gz	MOJXCBBLRFYWAJ-LCUIJRPUSA-N	0	0	463.584	3.868	50	30		JHEARN
COC(=O)C1C(=O)[C@H](C(=O)OC)[C@H](c2ccc(C#N)cc2)C(C#N)(C#N)[C@H]1c1ccc(C)cc1	ZINC000100914880	569775505	/nfs/dbraw/zinc/77/55/05/569775505.db2.gz	SWDNLVJVNOMMMY-FSSWDIPSSA-N	0	0	455.470	3.556	50	30		JHEARN
CCCCCCCN1c2ccccc2/C(=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)C1=O	ZINC000100921608	569775900	/nfs/dbraw/zinc/77/59/00/569775900.db2.gz	NOLWPEGGDKQKFD-RAJOGRCSSA-N	0	0	478.661	3.762	50	30		JHEARN
CCCCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)c(C)c1	ZINC000100937300	569776677	/nfs/dbraw/zinc/77/66/77/569776677.db2.gz	AVTPZBWDDXFYFL-HYLQGWQCSA-N	0	0	459.431	3.939	50	30		JHEARN
O=C(c1cccs1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Br)cc1	ZINC000101072292	569781468	/nfs/dbraw/zinc/78/14/68/569781468.db2.gz	IWYAFGIEGIPRFC-LFVOPCPISA-N	0	0	491.407	3.655	50	30		JHEARN
COc1cc2c(cc1OC)N1CC(=O)C(c3nc(-c4ccc(Cl)cc4)cs3)=C1NC2=O	ZINC000101240392	569787966	/nfs/dbraw/zinc/78/79/66/569787966.db2.gz	YHXNNGDZIYXSKR-UHFFFAOYSA-N	0	0	453.907	3.982	50	30		JHEARN
CCNC(=O)[C@]1(OCc2ccccc2C#N)C[C@H]2OC(C)(C)O[C@H]2[C@H](OCc2ccc(C#N)cc2)C1	ZINC000037420777	569788678	/nfs/dbraw/zinc/78/86/78/569788678.db2.gz	HBCOETILRGJTKV-YKKMPQLRSA-N	0	0	489.572	3.721	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCOCC3)N2[C@@H]1c1cccc(C)c1	ZINC000101711732	569803232	/nfs/dbraw/zinc/80/32/32/569803232.db2.gz	JKRNSEXHHIWBMV-JOCHJYFZSA-N	0	0	453.564	3.548	50	30		JHEARN
CCOc1cccc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)c1	ZINC000102008984	569808921	/nfs/dbraw/zinc/80/89/21/569808921.db2.gz	OUUXMPZGTPJTOU-RBQRDFNRSA-N	0	0	487.618	3.995	50	30		JHEARN
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(O)cc2)cc1	ZINC000102169985	569810549	/nfs/dbraw/zinc/81/05/49/569810549.db2.gz	SAGXWDABJZNXGV-IUKMQXEJSA-N	0	0	494.588	3.571	50	30		JHEARN
Cc1cc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(F)cc2)ccc1OCC(C)C	ZINC000102175343	569810711	/nfs/dbraw/zinc/81/07/11/569810711.db2.gz	ALEFJFMSGCBJTE-NPJIAGGLSA-N	0	0	496.579	3.923	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NC3CC3)N2[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000102745231	569819793	/nfs/dbraw/zinc/81/97/93/569819793.db2.gz	MPQAMAFIBCVRQX-HXUWFJFHSA-N	0	0	454.508	3.568	50	30		JHEARN
COC(=O)c1ccc(NC2=CC(=NS(=O)(=O)c3ccc(OC)cc3)c3ccccc3C2=O)cc1	ZINC000103746507	569837666	/nfs/dbraw/zinc/83/76/66/569837666.db2.gz	CZWGKVFRCWQJNN-HPNDGRJYSA-N	0	0	476.510	3.852	50	30		JHEARN
Cc1cccc(NC(=NC(=O)c2ccc(CN3CCOCC3)cc2)NCc2ccncc2)c1C	ZINC000045940146	569840335	/nfs/dbraw/zinc/84/03/35/569840335.db2.gz	PUBDBKHYDJUNLG-UHFFFAOYSA-N	0	0	457.578	3.929	50	30		JHEARN
COc1cc(NC(=NCc2ccncc2)NC(=O)c2cccc(Cl)c2)cc(OC)c1OC	ZINC000045940317	569840491	/nfs/dbraw/zinc/84/04/91/569840491.db2.gz	HKCLPJIQAFMODW-UHFFFAOYSA-N	0	0	454.914	3.968	50	30		JHEARN
Cc1cccc(NC(=O)CN2CCN(C(Nc3cccc(C(=O)[O-])c3)=[NH+]Cc3ccccc3)CC2)c1	ZINC000046021867	569842379	/nfs/dbraw/zinc/84/23/79/569842379.db2.gz	RJVRPGFVFFCJRO-UHFFFAOYSA-N	0	0	485.588	3.727	50	30		JHEARN
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@@H]2c2cccnc2)nc1C	ZINC000104184624	569842625	/nfs/dbraw/zinc/84/26/25/569842625.db2.gz	MCXRJJGPTSGPAN-GHNGSUTGSA-N	0	0	479.514	3.576	50	30		JHEARN
O=C1c2ccccc2C(=O)C(N2CCN(Cc3ccccc3)CC2)=C1NS(=O)(=O)c1ccccc1	ZINC000104258499	569844189	/nfs/dbraw/zinc/84/41/89/569844189.db2.gz	MHBDHDCELWFQEB-COOPMVRXSA-N	0	0	487.581	3.757	50	30		JHEARN
C=CCOC[C@@H](O)CN(Cc1ccccc1Cl)C[C@H]1CC(c2ccc3c(c2)OCO3)=NO1	ZINC000104983831	569848333	/nfs/dbraw/zinc/84/83/33/569848333.db2.gz	UFJYKXFJYARCBW-VQTJNVASSA-N	0	0	458.942	3.627	50	30		JHEARN
CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCc2cccc(C#N)c2)cn3C2CC2)CC1	ZINC000051364285	569852196	/nfs/dbraw/zinc/85/21/96/569852196.db2.gz	KVZTWLLAWJKJFJ-UHFFFAOYSA-N	0	0	474.536	3.846	50	30		JHEARN
C=CCN1C(=O)[C@]2(SC1=S)[C@H](c1ccco1)CN(C)[C@]21c2cc(Cl)ccc2N(C)C1=O	ZINC000106021867	569853755	/nfs/dbraw/zinc/85/37/55/569853755.db2.gz	ABRCIZNUNFFRMD-UZQPLGKSSA-N	0	0	474.007	3.619	50	30		JHEARN
C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C[C@@H](O)COC(C)C	ZINC000169680123	569870225	/nfs/dbraw/zinc/87/02/25/569870225.db2.gz	VRITYHQNNQVFHS-NFBKMPQASA-N	0	0	476.614	3.666	50	30		JHEARN
CC(=O)c1ccc(N2CCN(C(=O)c3sc4nc(N)c(C#N)c(C(C)C)c4c3N)CC2)cc1	ZINC000215758291	569877699	/nfs/dbraw/zinc/87/76/99/569877699.db2.gz	SEUWFRISLNBTNR-UHFFFAOYSA-N	0	0	462.579	3.621	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@@H]1c1ccc(F)cc1	ZINC000217618164	569880626	/nfs/dbraw/zinc/88/06/26/569880626.db2.gz	ZXTHEULJPWVCSJ-CDHQVMDDSA-N	0	0	455.507	3.821	50	30		JHEARN
COC(=O)COc1ccccc1[C@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1cccnc1)C3=O	ZINC000218125967	569882889	/nfs/dbraw/zinc/88/28/89/569882889.db2.gz	FANBUHYPZURWOZ-UTYYKHSJSA-N	0	0	457.438	3.691	50	30	biogenic	JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc2c(c1)OCO2	ZINC000244900232	570054266	/nfs/dbraw/zinc/05/42/66/570054266.db2.gz	ZYIYQHDZKJBLOP-OAJKGFPOSA-N	0	0	481.545	3.904	50	30		JHEARN
CCOC(=O)COc1ccc(/C=C2/SC(=Nc3ccccc3)N(CCOC)C2=O)cc1OC	ZINC000252633733	570089648	/nfs/dbraw/zinc/08/96/48/570089648.db2.gz	WGAYQSGEFRVJBD-QGJBXVFPSA-N	0	0	470.547	3.888	50	30		JHEARN
O=[N+]([O-])c1ccc(Nc2nc(N=NCc3ccc(Br)cc3)nc(N3CCOCC3)n2)cc1	ZINC000252634444	570089711	/nfs/dbraw/zinc/08/97/11/570089711.db2.gz	WNUKZUWNSOYKSB-UHFFFAOYSA-N	0	0	499.329	3.569	50	30		JHEARN
CCOC(=O)c1cc(N=NC(C(=O)Nc2cccnc2)C(=O)c2ccccc2)cc(C(=O)OCC)c1	ZINC000252636547	570090044	/nfs/dbraw/zinc/09/00/44/570090044.db2.gz	XJWUYRGXDBHGIX-UHFFFAOYSA-N	0	0	488.500	3.725	50	30		JHEARN
CCOCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)c1=NC(=O)c1cccc(Cl)c1	ZINC000252667736	570091155	/nfs/dbraw/zinc/09/11/55/570091155.db2.gz	DJFXJYNBZIDLHZ-UHFFFAOYSA-N	0	0	475.936	3.650	50	30		JHEARN
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)ON5C(=O)CCC5=O)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000252679212	570094163	/nfs/dbraw/zinc/09/41/63/570094163.db2.gz	JNTPTHFPUSDLKD-COJLFNMRSA-N	0	0	472.582	3.680	50	30	biogenic	JHEARN
C[C@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@@H](O)CC[C@]34CN=Nc3ccccc3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1	ZINC000252695283	570095133	/nfs/dbraw/zinc/09/51/33/570095133.db2.gz	XQYWJIDANYBAFF-YEJZHPAHSA-N	0	0	494.632	3.797	50	30	biogenic	JHEARN
COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc5c(c3)n(C)c(=O)n5C)CC(=O)O4)C2=O)cc1O	ZINC000253411237	570097734	/nfs/dbraw/zinc/09/77/34/570097734.db2.gz	OJJYSESZFZALAR-CMBCABCVSA-N	0	0	498.491	3.648	50	30	biogenic	JHEARN
Cc1ccc(C)c(Cn2c(NN=Cc3c(F)cccc3Cl)nc3c2c(=O)[nH]c(=O)n3C)c1	ZINC000254626893	570106002	/nfs/dbraw/zinc/10/60/02/570106002.db2.gz	JRFNFPXTFDIVFV-UHFFFAOYSA-N	0	0	454.893	3.739	50	30		JHEARN
O=C(C#Cc1ccccc1)N1CCC2(C[C@@H]2C(=O)NCC2(c3ccccc3)CCOCC2)CC1	ZINC000299772253	570175982	/nfs/dbraw/zinc/17/59/82/570175982.db2.gz	UGRWXSIQBYERHP-RUZDIDTESA-N	0	0	456.586	3.531	50	30		JHEARN
Cc1c(C(=O)OCC(C)C)sc2ncn(CC(=O)Nc3sc4c(c3C#N)CCC4)c(=O)c12	ZINC000001787522	194140402	/nfs/dbraw/zinc/14/04/02/194140402.db2.gz	SFRYORBGWRVALY-UHFFFAOYSA-N	0	0	470.576	3.640	50	30		JHEARN
CCOC(=O)c1cc(C#N)c(Sc2n[nH]c(=O)n2Cc2ccc(C(F)(F)F)cc2)nc1C	ZINC000003129629	194229249	/nfs/dbraw/zinc/22/92/49/194229249.db2.gz	SKETZJGAJRYDDZ-UHFFFAOYSA-N	0	0	463.441	3.542	50	30		JHEARN
Cc1ccc(-c2csc(C3=C(N)N(NC(=O)c4ccc(Br)cc4)CC3=O)n2)cc1	ZINC000003200127	194237856	/nfs/dbraw/zinc/23/78/56/194237856.db2.gz	FROGXZVFPORCQA-UHFFFAOYSA-N	0	0	469.364	3.738	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)nnc1-c1ccccc1OC	ZINC000003364579	194302534	/nfs/dbraw/zinc/30/25/34/194302534.db2.gz	VCYNRPIIGBYLRM-UHFFFAOYSA-N	0	0	469.592	3.520	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@H]2c1ccc(C)o1	ZINC000004004979	194368924	/nfs/dbraw/zinc/36/89/24/194368924.db2.gz	IAAXTLLNCKFQBI-OECQAKIHSA-N	0	0	479.529	3.823	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1coc2ccc(C)cc2c1=O	ZINC000004788057	194399321	/nfs/dbraw/zinc/39/93/21/194399321.db2.gz	AFCKCJOWUTULEM-PRPYNDMISA-N	0	0	479.529	3.666	50	30		JHEARN
CC(=CCc1ccccc1)N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(Br)c1	ZINC000005295038	194404336	/nfs/dbraw/zinc/40/43/36/194404336.db2.gz	IHQIBNVZVIABEN-IAVBMPBMSA-N	0	0	493.365	3.735	50	30		JHEARN
Cc1cc(N2CCOCC2)ccc1/C=C1\S/C(=N\c2ccc(N3CCOCC3)cc2)N(C)C1=O	ZINC000008396337	194440149	/nfs/dbraw/zinc/44/01/49/194440149.db2.gz	KKXOJXOUBHQKGU-DZNDYGJHSA-N	0	0	478.618	3.902	50	30		JHEARN
CCOC(=O)CN(C(=O)COc1nc(-c2ccccc2)cc(C)c1C#N)c1cccc(OC)c1	ZINC000008637274	194472623	/nfs/dbraw/zinc/47/26/23/194472623.db2.gz	DNSSUPYWYSMMKH-UHFFFAOYSA-N	0	0	459.502	3.912	50	30		JHEARN
CCOC(=O)C1CCN(C(=O)CSc2nc3c(c(-c4ccco4)c2C#N)CCCC3)CC1	ZINC000009402860	194741389	/nfs/dbraw/zinc/74/13/89/194741389.db2.gz	JYXLAONDSXKXFP-UHFFFAOYSA-N	0	0	453.564	3.986	50	30		JHEARN
N#Cc1cccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Oc2ccc(F)cc2)c1	ZINC000009795002	194968223	/nfs/dbraw/zinc/96/82/23/194968223.db2.gz	QJXAHEMROZPCPY-UHFFFAOYSA-N	0	0	481.505	3.763	50	30		JHEARN
C=CCn1c(N)cc(=O)nc1S[C@@H](CC)C(=O)Nc1sc2c(c1C(=O)OCC)CCCC2	ZINC000012630084	195062310	/nfs/dbraw/zinc/06/23/10/195062310.db2.gz	KZSAZZGZFLIYOB-AWEZNQCLSA-N	0	0	476.624	3.638	50	30		JHEARN
Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1	ZINC000012683167	195085013	/nfs/dbraw/zinc/08/50/13/195085013.db2.gz	VQAYURQLGPLVGY-UHFFFAOYSA-N	0	0	463.541	3.524	50	30		JHEARN
O=C(NO)C1CCC(CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	ZINC000020665301	195198429	/nfs/dbraw/zinc/19/84/29/195198429.db2.gz	MVUMZLOAUGTZFB-UHFFFAOYSA-N	0	0	494.997	3.614	50	30		JHEARN
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC(C)C)cc2)o1	ZINC000102374257	130124606	/nfs/dbraw/zinc/12/46/06/130124606.db2.gz	SMRNYCUZCLOWLY-ZHHPLPSFSA-N	0	0	468.550	3.519	50	30		JHEARN
CC(C)Oc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000102374214	130124611	/nfs/dbraw/zinc/12/46/11/130124611.db2.gz	OOVOVGTWBHLTMK-NXLSWJSLSA-N	0	0	482.552	3.757	50	30		JHEARN
Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(O)cc2)ccc1OC(C)C	ZINC000102377711	130124842	/nfs/dbraw/zinc/12/48/42/130124842.db2.gz	ZBGPAEXSUIRZBX-IUKMQXEJSA-N	0	0	494.588	3.632	50	30		JHEARN
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1	ZINC000102505522	130159696	/nfs/dbraw/zinc/15/96/96/130159696.db2.gz	SALNJKULMZVTGN-SBXHHDGASA-N	0	0	464.562	3.538	50	30		JHEARN
COc1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccco2)cc1OC	ZINC000102627049	130227173	/nfs/dbraw/zinc/22/71/73/130227173.db2.gz	RKTIQNOFODSREI-JBCNATCCSA-N	0	0	464.430	3.827	50	30		JHEARN
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccc(OC)c3)[C@H]2c2ccccc2)nc1C	ZINC000102713489	130259986	/nfs/dbraw/zinc/25/99/86/130259986.db2.gz	QFOWTYCEDQBMBY-SELCWUDQSA-N	0	0	464.499	3.873	50	30		JHEARN
CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc1	ZINC000102714180	130260179	/nfs/dbraw/zinc/26/01/79/130260179.db2.gz	HCTVBAPCIQYDFG-NXLSWJSLSA-N	0	0	489.528	3.565	50	30		JHEARN
COC(=O)c1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2Cc2cccnc2)cc1	ZINC000102740304	130284719	/nfs/dbraw/zinc/28/47/19/130284719.db2.gz	HPWIMWCGCAYKLL-LFVOPCPISA-N	0	0	463.515	3.563	50	30		JHEARN
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1	ZINC000102771152	130295430	/nfs/dbraw/zinc/29/54/30/130295430.db2.gz	ZVUYFBHLURVUES-YJBPAFNHSA-N	0	0	486.572	3.785	50	30		JHEARN
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(O)c(OC)c2)cc1C	ZINC000102866260	130339675	/nfs/dbraw/zinc/33/96/75/130339675.db2.gz	GVZZRAAUOQHIDW-AYWGPLOBSA-N	0	0	469.534	3.956	50	30		JHEARN
COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c(OC)c1	ZINC000102883239	130363098	/nfs/dbraw/zinc/36/30/98/130363098.db2.gz	MVABRULKTQEAIS-CFOFYBNBSA-N	0	0	457.910	3.958	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1	ZINC000102894011	130376100	/nfs/dbraw/zinc/37/61/00/130376100.db2.gz	UBQNIMMYDUYYHD-ZHHPLPSFSA-N	0	0	467.562	3.813	50	30		JHEARN
C#CCN1C(=O)[C@@](O)(CC(=O)c2ccc(Br)s2)c2cc(Br)ccc21	ZINC000010059135	518266927	/nfs/dbraw/zinc/26/69/27/518266927.db2.gz	FASCZMQCGCWQCU-QGZVFWFLSA-N	0	0	469.154	3.714	50	30		JHEARN
C=C(C)COc1ccc2nc(C)n(-c3cccc(C(=O)N4CCC(C(=O)OC)CC4)c3)c(=O)c2c1	ZINC000020739383	518616829	/nfs/dbraw/zinc/61/68/29/518616829.db2.gz	PXGUGOTYFQROIU-UHFFFAOYSA-N	0	0	475.545	3.674	50	30		JHEARN
C=C(Cl)CSc1nnc(CNS(=O)(=O)c2ccccc2F)n1-c1ccc(OC)cc1	ZINC000012243681	518652828	/nfs/dbraw/zinc/65/28/28/518652828.db2.gz	DSAUIVRDZURPRH-UHFFFAOYSA-N	0	0	468.963	3.738	50	30		JHEARN
C=CCN(C(=O)/C=C/c1c(C)nn(C)c1C)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1	ZINC000009713015	518728966	/nfs/dbraw/zinc/72/89/66/518728966.db2.gz	BKENXEVGYFPRNG-VAWYXSNFSA-N	0	0	456.593	3.796	50	30		JHEARN
C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1)C[C@H](O)COC	ZINC000036309264	518749590	/nfs/dbraw/zinc/74/95/90/518749590.db2.gz	OUCKCYMDPBWTIX-URXFXBBRSA-N	0	0	472.651	3.872	50	30		JHEARN
C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)C[C@H](O)COC(C)C	ZINC000036309003	518754441	/nfs/dbraw/zinc/75/44/41/518754441.db2.gz	CQAYQWHJKFKGMT-XUZZJYLKSA-N	0	0	472.651	3.835	50	30		JHEARN
C=CCN(CC(=O)Nc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc2c(c1)OCCO2	ZINC000009495822	518757778	/nfs/dbraw/zinc/75/77/78/518757778.db2.gz	SALBADGICMTDMX-UHFFFAOYSA-N	0	0	457.335	3.580	50	30		JHEARN
C=CCN(CC=C)C(=O)c1cn(CCOC)cc(C(=O)NCC2(c3ccccc3)CCCC2)c1=O	ZINC000012097157	518769523	/nfs/dbraw/zinc/76/95/23/518769523.db2.gz	XKCNDTIOLXNSCI-UHFFFAOYSA-N	0	0	477.605	3.551	50	30		JHEARN
C=CCN(Cc1cnc(S(=O)(=O)Cc2ccc(C)cc2)n1CCOC)C(=O)c1cccc(OC)c1	ZINC000036042639	518791855	/nfs/dbraw/zinc/79/18/55/518791855.db2.gz	OULRRIWUOLSEMQ-UHFFFAOYSA-N	0	0	497.617	3.649	50	30		JHEARN
C=CCN(Cc1cnc(S(=O)(=O)Cc2ccc(C)cc2)n1CCOC)C(=O)c1ccc(OC)cc1	ZINC000036042631	518792717	/nfs/dbraw/zinc/79/27/17/518792717.db2.gz	QUIAFVVXZMWBMR-UHFFFAOYSA-N	0	0	497.617	3.649	50	30		JHEARN
C=CCN1C(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)N=C1SCC(=O)NC1CCCCC1	ZINC000000625385	518823908	/nfs/dbraw/zinc/82/39/08/518823908.db2.gz	IIEKNPJQNBNSAZ-PDGQHHTCSA-N	0	0	473.595	3.620	50	30		JHEARN
C=CCN1C2=C(C(=O)N([C@@H](C(=O)N3CCCC3)C(C)C)C2)[C@@H](c2ccccc2C(F)(F)F)NC1=O	ZINC000035971650	518855872	/nfs/dbraw/zinc/85/58/72/518855872.db2.gz	KMCBCPOYTUEOAQ-NHCUHLMSSA-N	0	0	490.526	3.701	50	30		JHEARN
C=CCN1C2=C(C(=O)N([C@H](C(=O)N3CCCC3)C(C)C)C2)[C@@H](c2ccccc2C(F)(F)F)NC1=O	ZINC000035971647	518856811	/nfs/dbraw/zinc/85/68/11/518856811.db2.gz	KMCBCPOYTUEOAQ-RTWAWAEBSA-N	0	0	490.526	3.701	50	30		JHEARN
C=CCN1C2=C(C(=O)N([C@@H](Cc3ccccc3)C(=O)NCC(C)C)C2)[C@@H](c2ccc(C)cc2)NC1=O	ZINC000035969765	518856822	/nfs/dbraw/zinc/85/68/22/518856822.db2.gz	YJOFCQXUXUFQKB-JYFHCDHNSA-N	0	0	486.616	3.727	50	30		JHEARN
C=CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(C)c(F)c1)=C(O)C(=O)N2C[C@@H]1CCCO1	ZINC000009557492	518876888	/nfs/dbraw/zinc/87/68/88/518876888.db2.gz	WUHMWYPTZKHWBI-MYUZEXMDSA-N	0	0	476.504	3.578	50	30		JHEARN
C=CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(Cl)cc1)=C(O)C(=O)N2C[C@H]1CCCO1	ZINC000009556946	518879743	/nfs/dbraw/zinc/87/97/43/518879743.db2.gz	WZKMZULDVNCVRR-WXTAPIANSA-N	0	0	478.932	3.784	50	30		JHEARN
C=CCNC(=O)c1cn(C2CCCC2)cc(C(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)c1=O	ZINC000015068911	518942590	/nfs/dbraw/zinc/94/25/90/518942590.db2.gz	MFKFCGQXHOMLQV-SFHVURJKSA-N	0	0	473.577	3.775	50	30		JHEARN
C=CCNc1nc(-c2cc(C)n(-c3cccc(S(=O)(=O)N4CCOCC4)c3)c2C)cs1	ZINC000003354785	518962310	/nfs/dbraw/zinc/96/23/10/518962310.db2.gz	YFOMVCRKHQBEPU-UHFFFAOYSA-N	0	0	458.609	3.836	50	30		JHEARN
C=CCOc1ccc(CN(C)[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1	ZINC000009491293	519032805	/nfs/dbraw/zinc/03/28/05/519032805.db2.gz	CYHSSENNVOEMEA-FQEVSTJZSA-N	0	0	471.623	3.885	50	30		JHEARN
C=CCOc1cccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c1	ZINC000064985421	519056783	/nfs/dbraw/zinc/05/67/83/519056783.db2.gz	WFBCMLPULSONIQ-QHCPKHFHSA-N	0	0	450.516	3.846	50	30		JHEARN
C=CCn1c(=O)c2c(nc1SCC(=O)NC(=O)Nc1ccccc1F)sc1c2CCC1	ZINC000008924368	519156809	/nfs/dbraw/zinc/15/68/09/519156809.db2.gz	HCDWIIGNIRBPKP-UHFFFAOYSA-N	0	0	458.540	3.712	50	30		JHEARN
C=CCn1c(C(=O)NCCc2ccc(SC)cc2)cc2cc(S(=O)(=O)N(C)C)ccc21	ZINC000046031378	519165778	/nfs/dbraw/zinc/16/57/78/519165778.db2.gz	SYDYURZDTNICGJ-UHFFFAOYSA-N	0	0	457.621	3.772	50	30		JHEARN
C=CCn1c(C(=O)NCc2ccc(OC(C)C)cc2)cc2cc(S(=O)(=O)N(C)C)ccc21	ZINC000035561513	519165877	/nfs/dbraw/zinc/16/58/77/519165877.db2.gz	CRGGUJUQRLHIAL-UHFFFAOYSA-N	0	0	455.580	3.795	50	30		JHEARN
C=CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1ccccc1OCC	ZINC000009262196	519174735	/nfs/dbraw/zinc/17/47/35/519174735.db2.gz	YDDJKHZNBWYWTB-UHFFFAOYSA-N	0	0	469.542	3.914	50	30		JHEARN
C=CCn1c(CCNC(=O)c2ccc(F)cc2)nnc1SCC(=O)c1ccc(OC)cc1	ZINC000016447768	519177470	/nfs/dbraw/zinc/17/74/70/519177470.db2.gz	VLJXOIREGMLBPH-UHFFFAOYSA-N	0	0	454.527	3.559	50	30		JHEARN
C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)c1c[nH]c(C(=O)N2CCCC2)c1	ZINC000010022234	519187406	/nfs/dbraw/zinc/18/74/06/519187406.db2.gz	ATCKCFABGRDUQC-UHFFFAOYSA-N	0	0	465.579	3.891	50	30		JHEARN
C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)N1CCc2ccccc2C1	ZINC000009263556	519190919	/nfs/dbraw/zinc/19/09/19/519190919.db2.gz	AXQUCHHXHDSTEN-UHFFFAOYSA-N	0	0	450.564	3.729	50	30		JHEARN
C=CCn1c(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)nnc1[C@H]1COc2ccccc2O1	ZINC000009379151	519203098	/nfs/dbraw/zinc/20/30/98/519203098.db2.gz	GISHUPLEPSYREH-JOCHJYFZSA-N	0	0	495.580	3.557	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nc2sc(CC)cc2c1=O	ZINC000003268736	519218078	/nfs/dbraw/zinc/21/80/78/519218078.db2.gz	QHWCODRSPJJBOD-UHFFFAOYSA-N	0	0	470.620	3.774	50	30		JHEARN
C=CCn1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1[C@H]1COc2ccccc2O1	ZINC000009503203	519256520	/nfs/dbraw/zinc/25/65/20/519256520.db2.gz	RVJOXHDNASAHNF-JLTOFOAXSA-N	0	0	466.519	3.825	50	30		JHEARN
C=CCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21	ZINC000008680479	519274994	/nfs/dbraw/zinc/27/49/94/519274994.db2.gz	JOMXKSBEQANXLF-UHFFFAOYSA-N	0	0	488.009	3.801	50	30		JHEARN
C=CCn1cc(C(=O)N2C[C@H](C)C[C@H](C)C2)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21	ZINC000009731258	519275567	/nfs/dbraw/zinc/27/55/67/519275567.db2.gz	LKVPMJZACAPALY-BGYRXZFFSA-N	0	0	485.650	3.870	50	30		JHEARN
CC#CCN1C(=O)N[C@](CCCc2ccccc2)(C2CCN(C(=O)c3ccsc3)CC2)C1=O	ZINC000011973505	519340897	/nfs/dbraw/zinc/34/08/97/519340897.db2.gz	JGGCVMQPSDQIBB-AREMUKBSSA-N	0	0	463.603	3.937	50	30		JHEARN
CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)C1=O	ZINC000014879259	519341894	/nfs/dbraw/zinc/34/18/94/519341894.db2.gz	GSWFEHQEIAACPQ-SSEXGKCCSA-N	0	0	483.612	3.904	50	30		JHEARN
C=CCn1c(SCc2ccccc2C(=O)N2CCOCC2)nnc1-c1ccc([N+](=O)[O-])cc1	ZINC000096291919	534444749	/nfs/dbraw/zinc/44/47/49/534444749.db2.gz	IDYLYLSBKUOMIY-UHFFFAOYSA-N	0	0	465.535	3.804	50	30		JHEARN
CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1N1CCCCC1	ZINC000020444862	519861441	/nfs/dbraw/zinc/86/14/41/519861441.db2.gz	AOBWBYQUSAHDSQ-BZHIBMDNSA-N	0	0	456.033	3.732	50	30		JHEARN
CCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(C)c(F)c1)=C(O)C(=O)N2C[C@H]1CCCO1	ZINC000009557161	519865349	/nfs/dbraw/zinc/86/53/49/519865349.db2.gz	CGACINNNNBOWMM-CLYVBNDRSA-N	0	0	478.520	3.802	50	30		JHEARN
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(Cl)c1	ZINC000020169197	519974358	/nfs/dbraw/zinc/97/43/58/519974358.db2.gz	UMSQTXBRICKMLL-CYFNAFFESA-N	0	0	461.942	3.533	50	30		JHEARN
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(Cl)c1	ZINC000033834425	520254593	/nfs/dbraw/zinc/25/45/93/520254593.db2.gz	YPFQWSAIHWNSJP-MMACOIQUSA-N	0	0	475.969	3.923	50	30		JHEARN
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(Cl)cc1	ZINC000020561314	520254704	/nfs/dbraw/zinc/25/47/04/520254704.db2.gz	JUULWXUDZUFCFW-ZKYUUJBMSA-N	0	0	475.969	3.923	50	30		JHEARN
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1OCC	ZINC000035087358	520254806	/nfs/dbraw/zinc/25/48/06/520254806.db2.gz	JPBKBUYEWHMOOJ-FQQGMQMYSA-N	0	0	485.577	3.668	50	30		JHEARN
CCOC(=O)/C(=C\c1ccc(-c2ccccc2Cl)o1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	ZINC000009884176	520395082	/nfs/dbraw/zinc/39/50/82/520395082.db2.gz	HGDQEQOBUGYWSC-AQTBWJFISA-N	0	0	499.928	3.960	50	30		JHEARN
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	ZINC000009271520	520420018	/nfs/dbraw/zinc/42/00/18/520420018.db2.gz	KJQHHJOHMWQEJK-SBXHHDGASA-N	0	0	498.576	3.529	50	30		JHEARN
CCCOc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN2CCOCC2)c1	ZINC000009275724	520470349	/nfs/dbraw/zinc/47/03/49/520470349.db2.gz	BFMKGOXAIXDABG-AYWGPLOBSA-N	0	0	468.550	3.521	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Br)cc1	ZINC000020609400	520501195	/nfs/dbraw/zinc/50/11/95/520501195.db2.gz	LIXIKWOHZARZKV-LIXBPZJASA-N	0	0	462.340	3.625	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@H]1c1cccnc1	ZINC000016115401	520504418	/nfs/dbraw/zinc/50/44/18/520504418.db2.gz	JRXLKXBAEPJUQH-VEXUSMLFSA-N	0	0	490.556	3.804	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@H]1c1ccccn1	ZINC000017532944	520504843	/nfs/dbraw/zinc/50/48/43/520504843.db2.gz	MTWPHPVDSRXNOV-QFWMQHCXSA-N	0	0	490.556	3.804	50	30		JHEARN
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)cc1	ZINC000009192999	520857657	/nfs/dbraw/zinc/85/76/57/520857657.db2.gz	UTCNDRZYWRCUON-DEOSSOPVSA-N	0	0	479.577	3.561	50	30		JHEARN
CCOc1ccc(C(=O)N/C(=N/c2cc(OC)c(OC)c(OC)c2)NCc2ccncc2)cc1	ZINC000015862617	520894102	/nfs/dbraw/zinc/89/41/02/520894102.db2.gz	IOXZQTMARCQJMJ-UHFFFAOYSA-N	0	0	464.522	3.713	50	30		JHEARN
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)NC(=O)C[C@@H]2c1cc(OC)c(OC)c(OC)c1	ZINC000014944010	521090153	/nfs/dbraw/zinc/09/01/53/521090153.db2.gz	SOZRCZJTJVTAEP-GTQRCTGISA-N	0	0	485.558	3.567	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc1	ZINC000020176419	521235453	/nfs/dbraw/zinc/23/54/53/521235453.db2.gz	BQNRIBQVVXMGTH-ZAOYMGCJSA-N	0	0	487.618	3.995	50	30		JHEARN
CCOc1cccc(NC(=O)[C@H]2CC(=O)N(CC)/C(=N/c3ccc(C(=O)OC)cc3)S2)c1	ZINC000012469913	521394815	/nfs/dbraw/zinc/39/48/15/521394815.db2.gz	SWELGUBQVKWDQT-APPAOHSRSA-N	0	0	455.536	3.852	50	30		JHEARN
CCOc1cccc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)c1	ZINC000009672770	521413212	/nfs/dbraw/zinc/41/32/12/521413212.db2.gz	OUUXMPZGTPJTOU-GJULWVSJSA-N	0	0	487.618	3.995	50	30		JHEARN
CCOC(=O)c1ccc(NC(=NC(=O)c2ccc(F)cc2)NCc2c(C)nn(C)c2C)cc1	ZINC000032972577	521479648	/nfs/dbraw/zinc/47/96/48/521479648.db2.gz	QUGLUKUCNNDHQP-UHFFFAOYSA-N	0	0	451.502	3.751	50	30		JHEARN
CCOC(=O)c1ccc(NC(=O)c2cn(CCC#N)nc2-c2ccc(OC)c([N+](=O)[O-])c2)cc1	ZINC000003354152	521517501	/nfs/dbraw/zinc/51/75/01/521517501.db2.gz	UMLAYKYRRHSZOW-UHFFFAOYSA-N	0	0	463.450	3.810	50	30		JHEARN
COC(=O)c1ccc(/C=C2\Oc3c(ccc([O-])c3C[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C2=O)cc1	ZINC000020763243	521936100	/nfs/dbraw/zinc/93/61/00/521936100.db2.gz	IPJONUOGMNCCPI-NSPHSRALSA-N	0	0	498.535	3.576	50	30	biogenic	JHEARN
COc1cc(/C=N/N2C(=O)c3ccc([N+](=O)[O-])cc3N[C@@H]2c2ccc(O)c(OC)c2)ccc1O	ZINC000000719158	521986380	/nfs/dbraw/zinc/98/63/80/521986380.db2.gz	YFBOMOQKYYAVNL-NWBNNPRYSA-N	0	0	464.434	3.624	50	30		JHEARN
CN(C)c1ccc(C=NNC(=N)S[C@@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2=O)cc1	ZINC000006135773	522133979	/nfs/dbraw/zinc/13/39/79/522133979.db2.gz	HLQLUCNFMBPXSS-SCWWFSKWSA-N	0	0	464.378	3.983	50	30		JHEARN
COC(=O)c1ccccc1NC(=S)N/C(=N/S(=O)(=O)c1ccccc1)c1ccccc1	ZINC000006155186	522283856	/nfs/dbraw/zinc/28/38/56/522283856.db2.gz	KVNHFMPTHSNDSW-UHFFFAOYSA-N	0	0	453.545	3.595	50	30		JHEARN
COC(=O)c1ccn(CSc2nncn2/N=C\c2ccc(COc3ccc(Cl)cc3)o2)n1	ZINC000022708701	522298125	/nfs/dbraw/zinc/29/81/25/522298125.db2.gz	OVFXPYGJSFQLHK-RMORIDSASA-N	0	0	472.914	3.719	50	30		JHEARN
CN(C)c1nc2cc(C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)sc2n1-c1ccccc1	ZINC000040072504	522333812	/nfs/dbraw/zinc/33/38/12/522333812.db2.gz	PHMGJGVMLLROIJ-UHFFFAOYSA-N	0	0	470.602	3.983	50	30		JHEARN
COc1cc(NC(=NC(=O)c2ccc(F)c(F)c2)NCc2ccncc2)cc(OC)c1OC	ZINC000015862618	522630501	/nfs/dbraw/zinc/63/05/01/522630501.db2.gz	LIBWXJRREPPZTK-UHFFFAOYSA-N	0	0	456.449	3.784	50	30		JHEARN
CN(CCCNC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C#N)cc1)c1ccccc1	ZINC000012522585	522756306	/nfs/dbraw/zinc/75/63/06/522756306.db2.gz	ZOHHOPWLWKCCFE-UHFFFAOYSA-N	0	0	483.597	3.992	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	ZINC000022611866	522880746	/nfs/dbraw/zinc/88/07/46/522880746.db2.gz	NZPHKKVBAAJIFK-NPMXOYFQSA-N	0	0	462.458	3.858	50	30		JHEARN
CN(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1CCN(c2oc(-c3ccco3)nc2C#N)CC1	ZINC000027104798	523219445	/nfs/dbraw/zinc/21/94/45/523219445.db2.gz	QFOAJBZREQERHM-UHFFFAOYSA-N	0	0	474.348	3.894	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1cc(OC)c(OC)c(OC)c1	ZINC000009446166	523278941	/nfs/dbraw/zinc/27/89/41/523278941.db2.gz	PBRPKXCLZOFSHU-JOCHJYFZSA-N	0	0	485.533	3.644	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1cc(OC)c(OC)c(OC)c1	ZINC000009446169	523279430	/nfs/dbraw/zinc/27/94/30/523279430.db2.gz	PBRPKXCLZOFSHU-QFIPXVFZSA-N	0	0	485.533	3.644	50	30		JHEARN
COc1ccc(/C(C)=N/OCC(=O)N2CCO[C@H](COCc3cccc(C(F)(F)F)c3)C2)cc1	ZINC000022643863	523363160	/nfs/dbraw/zinc/36/31/60/523363160.db2.gz	JHPLRIAZGSFNCI-YGYFLSRZSA-N	0	0	480.483	3.899	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1Cl	ZINC000009046315	523369231	/nfs/dbraw/zinc/36/92/31/523369231.db2.gz	OEIWUMHGTFBZRV-ZHHPLPSFSA-N	0	0	484.980	3.801	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2Cl)cc1	ZINC000009123712	523559026	/nfs/dbraw/zinc/55/90/26/523559026.db2.gz	KQDODEOLOHTTIK-NRFANRHFSA-N	0	0	491.371	3.913	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cc(OC)ccc2OC)cc1	ZINC000009241005	523563467	/nfs/dbraw/zinc/56/34/67/523563467.db2.gz	XTUDSAYDCKPBNQ-HSZRJFAPSA-N	0	0	460.486	3.886	50	30		JHEARN
CCn1nc(C)c(CNC(=NC(=O)c2cccc(N(C)C)c2)Nc2cccc(C(=O)OC)c2)c1C	ZINC000032971596	523638565	/nfs/dbraw/zinc/63/85/65/523638565.db2.gz	SEYSXEUQZQHZKK-UHFFFAOYSA-N	0	0	476.581	3.771	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(C(C)(C)C)cc1	ZINC000016741679	523794966	/nfs/dbraw/zinc/79/49/66/523794966.db2.gz	BMGGQCNAPXMEPQ-JOCHJYFZSA-N	0	0	451.519	3.980	50	30		JHEARN
CCc1ccc(/N=C2/S/C(=C/c3ccccc3OCC(=O)N3CCOCC3)C(=O)N2C)cc1	ZINC000006574079	523874819	/nfs/dbraw/zinc/87/48/19/523874819.db2.gz	ITQFSVQUVGJLOV-SFFUPWIKSA-N	0	0	465.575	3.720	50	30		JHEARN
COc1ccc(CCNC=C2C(=O)c3sccc3N(Cc3ccccc3)S2(=O)=O)cc1OC	ZINC000020575634	523942948	/nfs/dbraw/zinc/94/29/48/523942948.db2.gz	GSZGJABCHSWZOR-JCMHNJIXSA-N	0	0	484.599	3.972	50	30		JHEARN
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(O)c(OC)c1	ZINC000002776382	523968551	/nfs/dbraw/zinc/96/85/51/523968551.db2.gz	DKTKIOIDABVGDI-UQBPGWFLSA-N	0	0	463.530	3.952	50	30		JHEARN
CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000009362775	524033506	/nfs/dbraw/zinc/03/35/06/524033506.db2.gz	STBQSLJZYVBNNG-RUZDIDTESA-N	0	0	478.589	3.867	50	30		JHEARN
COc1ccc(N(Cc2cccs2)C(=O)CN2C(=O)N[C@](C)(c3ccc(C#N)cc3)C2=O)cc1	ZINC000014198197	524369050	/nfs/dbraw/zinc/36/90/50/524369050.db2.gz	WJVVJZXGUDHIOD-RUZDIDTESA-N	0	0	474.542	3.629	50	30		JHEARN
Cc1cc(C)n(CC(=O)Nc2ccccc2C(=O)NCc2ccc(F)cc2Cl)c(=O)c1C#N	ZINC000033048849	524512993	/nfs/dbraw/zinc/51/29/93/524512993.db2.gz	HGSPMLXUHAKOBH-UHFFFAOYSA-N	0	0	466.900	3.698	50	30		JHEARN
Cc1ccc(N2C(=O)C[C@H](C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)[C@@H]2c2cccs2)cc1	ZINC000009539257	524922752	/nfs/dbraw/zinc/92/27/52/524922752.db2.gz	XQFMLKRJSGLCQF-ANJVHQHFSA-N	0	0	453.564	3.748	50	30		JHEARN
COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc1	ZINC000015924932	525222612	/nfs/dbraw/zinc/22/26/12/525222612.db2.gz	RAZSEGIFXYCEOW-MZNJEOGPSA-N	0	0	473.529	3.884	50	30		JHEARN
COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2ccnc2)c(OC)c1	ZINC000009241615	525386577	/nfs/dbraw/zinc/38/65/77/525386577.db2.gz	BGUGBIQIHKXLRC-QHCPKHFHSA-N	0	0	461.518	3.877	50	30		JHEARN
COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)COc2ccccc2C#N)cc1	ZINC000013523003	525407387	/nfs/dbraw/zinc/40/73/87/525407387.db2.gz	SJMRXJMAGQRGCS-XMMPIXPASA-N	0	0	469.497	3.867	50	30		JHEARN
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1	ZINC000009361144	525514992	/nfs/dbraw/zinc/51/49/92/525514992.db2.gz	DRLJJKOSLPYWIF-IQGLISFBSA-N	0	0	486.572	3.941	50	30		JHEARN
Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1	ZINC000002736062	525515771	/nfs/dbraw/zinc/51/57/71/525515771.db2.gz	CVSXKUGDBLNLAR-HYARGMPZSA-N	0	0	464.952	3.729	50	30		JHEARN
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1	ZINC000015924681	525517549	/nfs/dbraw/zinc/51/75/49/525517549.db2.gz	BAJGZISMZLHZNS-MWTRTKDXSA-N	0	0	488.500	3.783	50	30		JHEARN
CSCC[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N(CCC#N)c1ccccc1	ZINC000009562076	525550182	/nfs/dbraw/zinc/55/01/82/525550182.db2.gz	PYAMJHPDUOKMQU-HXUWFJFHSA-N	0	0	473.982	3.682	50	30		JHEARN
Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc(CC#N)cc3)Oc3cc(C)ccc32)cc1	ZINC000064986038	525557514	/nfs/dbraw/zinc/55/75/14/525557514.db2.gz	KLVZITRKVZJSKX-XMMPIXPASA-N	0	0	461.543	3.965	50	30		JHEARN
COc1cccc(/C=c2/s/c(=C(/C#N)C(=O)Nc3ccc(Cl)cc3)n(-c3ccccc3)c2=O)c1	ZINC000012273830	525777789	/nfs/dbraw/zinc/77/77/89/525777789.db2.gz	GRTOKUKAXIJRSN-UMIMOJHWSA-N	0	0	487.968	3.703	50	30		JHEARN
COc1cccc(NC(=O)[C@H]2CC(=O)N=C(NN=Cc3ccc(Cl)cc3Cl)S2)c1	ZINC000009850449	526199313	/nfs/dbraw/zinc/19/93/13/526199313.db2.gz	DKJFNTDPNJORRO-YJCKXXIQSA-N	0	0	451.335	3.952	50	30		JHEARN
COc1cccc(NC(=S)N/N=C2/c3ccccc3N(CN3CCc4ccccc4C3)C2=O)c1	ZINC000002923709	526206447	/nfs/dbraw/zinc/20/64/47/526206447.db2.gz	DEHCQXMWEAFAHN-COOPMVRXSA-N	0	0	471.586	3.748	50	30		JHEARN
N#CCCN(C(=O)COC(=O)Cn1c2ccccc2c(=O)c2ccccc21)c1ccc(F)cc1	ZINC000011277079	526449816	/nfs/dbraw/zinc/44/98/16/526449816.db2.gz	LLFAKIJLGPXBIQ-UHFFFAOYSA-N	0	0	457.461	3.784	50	30		JHEARN
N#Cc1c2c(sc1NC(=O)CSc1nnc(-c3ccc(Br)cc3)n1N)CCC2	ZINC000002780999	526532219	/nfs/dbraw/zinc/53/22/19/526532219.db2.gz	MSXNLSFWWHAFQK-UHFFFAOYSA-N	0	0	475.397	3.574	50	30		JHEARN
N#Cc1cc2c(=O)n3ccccc3nc2n(-c2nnc(SCc3ccccc3Cl)s2)c1=O	ZINC000008611521	526578414	/nfs/dbraw/zinc/57/84/14/526578414.db2.gz	WAGOPOCQLFFGIC-UHFFFAOYSA-N	0	0	478.946	3.667	50	30		JHEARN
O=C(COC(=O)c1cc2c(s1)CCCC2)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1	ZINC000009128296	526913180	/nfs/dbraw/zinc/91/31/80/526913180.db2.gz	XCLLBXRRNDYROR-UHFFFAOYSA-N	0	0	489.619	3.673	50	30		JHEARN
O=C(COC(=O)c1ccccc1NC=CC(=O)C(F)(F)F)Nc1ccc(F)cc1[N+](=O)[O-]	ZINC000009127137	526916834	/nfs/dbraw/zinc/91/68/34/526916834.db2.gz	PKPXLJUTMSFQGR-BQYQJAHWSA-N	0	0	455.320	3.586	50	30		JHEARN
Cc1nc2nc(N(Cc3cccc(C#N)c3)S(=O)(=O)c3ccccc3)nn2c(C)c1Cl	ZINC000021660064	527200245	/nfs/dbraw/zinc/20/02/45/527200245.db2.gz	AVPHVXDCOWMKSV-UHFFFAOYSA-N	0	0	452.927	3.662	50	30		JHEARN
O=C(Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1)c1cccc(OC[C@H]2CCCO2)c1	ZINC000022612804	527252792	/nfs/dbraw/zinc/25/27/92/527252792.db2.gz	UUVGPVRHAGJRQW-OAQYLSRUSA-N	0	0	471.579	3.748	50	30		JHEARN
FC(F)(F)C(C1=NC(C(F)(F)F)(C(F)(F)F)N=C(N2CCOCC2)O1)C(F)(F)F	ZINC000033353675	527662054	/nfs/dbraw/zinc/66/20/54/527662054.db2.gz	BSPNIFNLIXMQIQ-UHFFFAOYSA-N	0	0	455.199	3.665	50	30		JHEARN
CN1CCC/C1=N\S(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1	ZINC000102787053	536347299	/nfs/dbraw/zinc/34/72/99/536347299.db2.gz	KICBOVXRHAUFKM-HEHNFIMWSA-N	0	0	462.380	3.607	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccc(O)c(OC)c1	ZINC000102886390	536539526	/nfs/dbraw/zinc/53/95/26/536539526.db2.gz	VEVVEGLWOJEMMF-ZHHPLPSFSA-N	0	0	469.534	3.894	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(N(C)C)cc1	ZINC000102648534	536540264	/nfs/dbraw/zinc/54/02/64/536540264.db2.gz	KCDYEEGQGZMELC-FIMCBBJJSA-N	0	0	450.535	3.534	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1C	ZINC000102520216	536564344	/nfs/dbraw/zinc/56/43/44/536564344.db2.gz	IXAQRZNILVMBQL-ZHHPLPSFSA-N	0	0	484.980	3.801	50	30		JHEARN
CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OC(=O)c1ccc(OC)cc1	ZINC000000657445	553737069	/nfs/dbraw/zinc/73/70/69/553737069.db2.gz	JIWUKDTVVSXGDT-LFVJCYFKSA-N	0	0	454.504	3.626	50	30		JHEARN
C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccccc3C#N)c(OC)c2)C1=O	ZINC000000664838	553741438	/nfs/dbraw/zinc/74/14/38/553741438.db2.gz	ADXXOLGNBKBXQC-VCHYOVAHSA-N	0	0	468.307	3.987	50	30		JHEARN
CCOc1cc([C@@H]2NC(=S)NC(C)=C2C(C)=O)cc(I)c1OC(C)C	ZINC000000673376	553746510	/nfs/dbraw/zinc/74/65/10/553746510.db2.gz	SFWXENJKTDPLTP-INIZCTEOSA-N	0	0	474.364	3.859	50	30		JHEARN
CN(C)c1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000000703012	553762086	/nfs/dbraw/zinc/76/20/86/553762086.db2.gz	SAKDWMONCJEBDM-RUZDIDTESA-N	0	0	489.572	3.799	50	30		JHEARN
COc1cc([C@@H]2c3c(=O)[nH]c(=O)[nH]c3NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1	ZINC000000780350	553779125	/nfs/dbraw/zinc/77/91/25/553779125.db2.gz	GFVCXZLDOHXHHS-NRFANRHFSA-N	0	0	473.529	3.851	50	30		JHEARN
CC1=C(C(=O)c2ccccc2)[C@]2(c3ccccc3NC2=O)C(C(=O)OCc2ccccc2)=C(N)O1	ZINC000000989362	553893951	/nfs/dbraw/zinc/89/39/51/553893951.db2.gz	DGMSCRDOTRSYPP-MUUNZHRXSA-N	0	0	466.493	3.977	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1	ZINC000001019366	553900191	/nfs/dbraw/zinc/90/01/91/553900191.db2.gz	JKBLWFSUMNMWEU-VJBMBRPKSA-N	0	0	461.514	3.629	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1[C@H](CO)NC(=O)c1ccccc1	ZINC000001050440	553901299	/nfs/dbraw/zinc/90/12/99/553901299.db2.gz	WWRZENARHSROEM-IBGZPJMESA-N	0	0	485.997	3.620	50	30		JHEARN
O=C(c1ccc(Br)cc1)C1C(=O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1cccc(O)c1	ZINC000001118163	553910834	/nfs/dbraw/zinc/91/08/34/553910834.db2.gz	PFFMUFWRBFUBIU-IEBWSBKVSA-N	0	0	458.308	3.912	50	30		JHEARN
CC1=C(C(=O)N2CCOCC2)[C@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N1	ZINC000001128837	553913750	/nfs/dbraw/zinc/91/37/50/553913750.db2.gz	USYLEDNHFAVQES-FQEVSTJZSA-N	0	0	459.384	3.912	50	30		JHEARN
COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(I)c1O	ZINC000001158685	553919733	/nfs/dbraw/zinc/91/97/33/553919733.db2.gz	COGLKEBZJMQQEJ-UHFFFAOYSA-N	0	0	465.287	3.706	50	30		JHEARN
C[C@@H](C(=O)Oc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1)N1C(=O)c2ccccc2C1=O	ZINC000001248807	553937409	/nfs/dbraw/zinc/93/74/09/553937409.db2.gz	LACLIMROGGPSMX-HNNXBMFYSA-N	0	0	451.434	3.739	50	30		JHEARN
COc1cc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O	ZINC000001453843	553974187	/nfs/dbraw/zinc/97/41/87/553974187.db2.gz	ASHXLUYWXGRTBW-JLTOFOAXSA-N	0	0	492.366	3.853	50	30		JHEARN
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c(O)c(OC)c1	ZINC000002055263	554013194	/nfs/dbraw/zinc/01/31/94/554013194.db2.gz	FLHXGIHCDPZTIM-IBGZPJMESA-N	0	0	480.355	3.711	50	30		JHEARN
COc1cccc(/C=N/N2CC(=O)N3[C@H](c4ccccc4)c4[nH]c5ccccc5c4C[C@H]3C2=O)c1OC	ZINC000002098177	554041414	/nfs/dbraw/zinc/04/14/14/554041414.db2.gz	BXWKMFIHGDQMFB-ATRMTODESA-N	0	0	494.551	3.904	50	30	biogenic	JHEARN
COCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c2ccccc21	ZINC000002118318	554054538	/nfs/dbraw/zinc/05/45/38/554054538.db2.gz	MEKULLDHNMEBJK-OAQYLSRUSA-N	0	0	451.519	3.965	50	30		JHEARN
CCOC(=O)[C@@](O)(c1ccc(N(C)C(=O)c2c(F)c(F)c(F)c(F)c2F)cc1)C(F)(F)F	ZINC000002333902	554152833	/nfs/dbraw/zinc/15/28/33/554152833.db2.gz	WYXJTJDFCMNTBC-SFHVURJKSA-N	0	0	471.300	3.972	50	30		JHEARN
C=CCSc1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3OC)cc2)s1	ZINC000002639628	554259191	/nfs/dbraw/zinc/25/91/91/554259191.db2.gz	BECLWJKLZFMJKV-UHFFFAOYSA-N	0	0	476.605	3.902	50	30		JHEARN
COc1cc([C@H]2NC(=O)NC(c3ccccc3)=C2C(=O)c2ccccc2)cc(Cl)c1OCC(N)=O	ZINC000002861262	554387975	/nfs/dbraw/zinc/38/79/75/554387975.db2.gz	FLQXNTXJNMPPIP-HSZRJFAPSA-N	0	0	491.931	3.861	50	30		JHEARN
C=C(C)Cn1c(SCC(=O)N2CCOCC2)nc2sc3c(c2c1=O)CCc1ccccc1-3	ZINC000002866932	554392043	/nfs/dbraw/zinc/39/20/43/554392043.db2.gz	QJLHOPCONMOMAD-UHFFFAOYSA-N	0	0	467.616	3.751	50	30		JHEARN
C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1nc2ccccc2s1	ZINC000002880071	554402016	/nfs/dbraw/zinc/40/20/16/554402016.db2.gz	LTFHXBCPBOVFTF-UHFFFAOYSA-N	0	0	496.593	3.916	50	30		JHEARN
COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCC(=O)N3CCOCC3)n2)cc1OC	ZINC000006181946	554515973	/nfs/dbraw/zinc/51/59/73/554515973.db2.gz	ROLUNBJQSKBNIK-UHFFFAOYSA-N	0	0	481.496	3.997	50	30		JHEARN
O=[N+]([O-])c1ccc(-c2ccc(/C=N/NS(=O)(=O)c3ccccc3)o2)c(Br)c1	ZINC000006352923	554532272	/nfs/dbraw/zinc/53/22/72/554532272.db2.gz	RXNKDPHEGOANTR-YBFXNURJSA-N	0	0	450.270	3.930	50	30		JHEARN
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@@H]3c3cccc(Cl)c3)ccc2O1	ZINC000006498809	554546891	/nfs/dbraw/zinc/54/68/91/554546891.db2.gz	JJRXYMXKHLIQFW-QMHKHESXSA-N	0	0	482.964	3.574	50	30		JHEARN
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@@H]3c3cccc(Cl)c3)ccc2O1	ZINC000006498808	554546910	/nfs/dbraw/zinc/54/69/10/554546910.db2.gz	JJRXYMXKHLIQFW-WAIKUNEKSA-N	0	0	482.964	3.574	50	30		JHEARN
Ic1ccc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1	ZINC000008427186	554582533	/nfs/dbraw/zinc/58/25/33/554582533.db2.gz	FENDPMMHXFTRBG-PXLXIMEGSA-N	0	0	491.381	3.903	50	30		JHEARN
COc1ccc(C(=O)Nc2cccc(C#N)c2)cc1S(=O)(=O)NCc1ccc(Cl)cc1	ZINC000008755103	554656795	/nfs/dbraw/zinc/65/67/95/554656795.db2.gz	RRAMSYCJXQZKNW-UHFFFAOYSA-N	0	0	455.923	3.951	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2F)cc1Cl	ZINC000008827176	554717041	/nfs/dbraw/zinc/71/70/41/554717041.db2.gz	VUFLRTROBJCKJK-JOCHJYFZSA-N	0	0	488.943	3.788	50	30		JHEARN
CCOC(=O)COc1c(Cl)cc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)cc1OC	ZINC000008829870	554719936	/nfs/dbraw/zinc/71/99/36/554719936.db2.gz	XXDOYLUNRHHTGS-NRFANRHFSA-N	0	0	474.966	3.810	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Cl)c3)c(=O)n2[C@@H]1c1ccccc1	ZINC000008834767	554732864	/nfs/dbraw/zinc/73/28/64/554732864.db2.gz	JWDNCBCFEBYQRU-CKNGIZQFSA-N	0	0	450.947	3.618	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2F)cc1	ZINC000008837980	554739334	/nfs/dbraw/zinc/73/93/34/554739334.db2.gz	LEDBYXHVJKCVLB-DEOSSOPVSA-N	0	0	480.536	3.691	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Cl)c2)cc1	ZINC000008858175	554755046	/nfs/dbraw/zinc/75/50/46/554755046.db2.gz	QDBNQWSZGAXKBX-QHCPKHFHSA-N	0	0	482.964	3.815	50	30		JHEARN
Clc1ccccc1-c1ccc(C=NN=c2cc(N3CCOCC3)[nH]c(N3CCOCC3)n2)o1	ZINC000008872984	554770002	/nfs/dbraw/zinc/77/00/02/554770002.db2.gz	FEGFSJTYJLHHKG-PCLIKHOPSA-N	0	0	468.945	3.509	50	30		JHEARN
Cc1cc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(O)cc2)ccc1OCC(C)C	ZINC000008926887	554824325	/nfs/dbraw/zinc/82/43/25/554824325.db2.gz	ZSAMETCKRYGVNN-RUZDIDTESA-N	0	0	494.588	3.646	50	30		JHEARN
COC(=O)C(C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccco1)=C1Nc2ccccc2N1	ZINC000009010783	554863967	/nfs/dbraw/zinc/86/39/67/554863967.db2.gz	QLGGIBHAFVUEHB-UHFFFAOYSA-N	0	0	488.525	3.621	50	30		JHEARN
Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CSc2nncn2-c2ccccc2F)c1C#N	ZINC000009206087	554975447	/nfs/dbraw/zinc/97/54/47/554975447.db2.gz	CJFISGIJMHMQTH-MRXNPFEDSA-N	0	0	454.531	3.606	50	30		JHEARN
C[C@H](OC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O)C(=O)Nc1ccc(C#N)cc1	ZINC000009258860	555034213	/nfs/dbraw/zinc/03/42/13/555034213.db2.gz	RZVPCAAECSOAFB-KRWDZBQOSA-N	0	0	467.481	3.581	50	30		JHEARN
Cc1ccc(NC(=O)/C(C#N)=c2/s/c(=C/c3ccc(F)cc3)c(=O)n2-c2ccccc2)cc1C	ZINC000009345226	555110870	/nfs/dbraw/zinc/11/08/70/555110870.db2.gz	XQISZJRYKLLBCN-AATFJMSOSA-N	0	0	469.541	3.797	50	30		JHEARN
N#Cc1ccccc1Sc1ccccc1C(=O)N(C[C@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1	ZINC000009349441	555116563	/nfs/dbraw/zinc/11/65/63/555116563.db2.gz	QNOURADDPYBXGZ-RTBURBONSA-N	0	0	456.589	3.518	50	30		JHEARN
COCCOC(=O)c1c(C)nc(SCC(=O)NC2CCCCC2)c(C#N)c1-c1ccco1	ZINC000009428112	555193628	/nfs/dbraw/zinc/19/36/28/555193628.db2.gz	QDYWSCDILRJMJF-UHFFFAOYSA-N	0	0	457.552	3.866	50	30		JHEARN
COc1ccc(NC(=O)CN2CCN(c3nc(CC(C)C)c4c(c3C#N)CC(C)(C)OC4)CC2)cc1	ZINC000009435403	555206466	/nfs/dbraw/zinc/20/64/66/555206466.db2.gz	WLLFROORDNOLRJ-UHFFFAOYSA-N	0	0	491.636	3.772	50	30		JHEARN
Cc1cc(C(=O)Cn2c(=O)c(C#N)c3n(c2=O)CCCCC3)c(C)n1-c1ccc(Cl)cc1	ZINC000009468873	555249711	/nfs/dbraw/zinc/24/97/11/555249711.db2.gz	FSSGBQGQPTWKLR-UHFFFAOYSA-N	0	0	450.926	3.552	50	30		JHEARN
CCOC(=O)N1CCc2c(C#N)c(NC(=O)c3ccccc3I)sc2C1	ZINC000009639420	555348700	/nfs/dbraw/zinc/34/87/00/555348700.db2.gz	MPNWOJICYYPIAZ-UHFFFAOYSA-N	0	0	481.315	3.991	50	30		JHEARN
C=CCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)S/C1=N\S(=O)(=O)c1ccc(F)cc1	ZINC000013150268	555355274	/nfs/dbraw/zinc/35/52/74/555355274.db2.gz	LGVHDLZRPYSAOA-QFGKFHJGSA-N	0	0	462.524	3.690	50	30		JHEARN
CCOc1ccc(N2C(=O)C[C@@H](SC(=N)NN=Cc3c(O)ccc4ccccc43)C2=O)cc1	ZINC000013475849	555402929	/nfs/dbraw/zinc/40/29/29/555402929.db2.gz	NDSDLWFPBHGEEF-ODDBZWQPSA-N	0	0	462.531	3.868	50	30		JHEARN
C=CCn1c2ccccc2c2nnc(SCc3[nH]c(=O)[nH]c3C(=O)CCCCC(=O)OCC)nc21	ZINC000009601047	555425041	/nfs/dbraw/zinc/42/50/41/555425041.db2.gz	JFALAINVINKKTI-UHFFFAOYSA-N	0	0	494.577	3.780	50	30		JHEARN
N#Cc1c2c(c(-c3ccccc3)nc1N1CCN(CC(=O)NCCc3ccccc3)CC1)CCC2	ZINC000013609962	555533734	/nfs/dbraw/zinc/53/37/34/555533734.db2.gz	XOMOFPMSGDRLPI-UHFFFAOYSA-N	0	0	465.601	3.590	50	30		JHEARN
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(O)cc1	ZINC000019904781	555536067	/nfs/dbraw/zinc/53/60/67/555536067.db2.gz	ZPMCMUVNDOAUSR-AFMDSPMNSA-N	0	0	493.556	3.961	50	30		JHEARN
CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2nc(-c3ccc(C#N)cc3)cs2)c1	ZINC000009847548	555549086	/nfs/dbraw/zinc/54/90/86/555549086.db2.gz	FFWGJKHAWOJVRZ-UHFFFAOYSA-N	0	0	481.603	3.785	50	30		JHEARN
COc1ccc(CN2CC(=O)C(c3nc(-c4ccc(OC)c(OC)c4)cs3)=C2N)cc1OC	ZINC000013719600	555595506	/nfs/dbraw/zinc/59/55/06/555595506.db2.gz	SFGKAGMXLFNHDG-UHFFFAOYSA-N	0	0	467.547	3.557	50	30		JHEARN
COc1ccc([C@@H]2c3c(=O)[nH][nH]c3NC3=C2C(=O)C[C@@H](c2cc(OC)c(OC)c(OC)c2)C3)cc1O	ZINC000020102608	555634926	/nfs/dbraw/zinc/63/49/26/555634926.db2.gz	RCEREDDSPORZDT-ZSEKCTLFSA-N	0	0	493.516	3.814	50	30		JHEARN
N#Cc1ccccc1Cn1c2ccccc2c(=O)n(CCC(=O)NCCSCc2ccccc2)c1=O	ZINC000020152969	555671107	/nfs/dbraw/zinc/67/11/07/555671107.db2.gz	OVHVAANZQSPOLR-UHFFFAOYSA-N	0	0	498.608	3.523	50	30		JHEARN
CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000020193112	555694329	/nfs/dbraw/zinc/69/43/29/555694329.db2.gz	WFPVPLHYXPOCOH-RUZDIDTESA-N	0	0	492.572	3.839	50	30		JHEARN
Cc1c(C)n(-c2ccccc2)c(NC(=O)COC(=O)C2CCN(C(=O)c3ccco3)CC2)c1C#N	ZINC000010377443	555701147	/nfs/dbraw/zinc/70/11/47/555701147.db2.gz	AVHGJBFABQRFDI-UHFFFAOYSA-N	0	0	474.517	3.593	50	30		JHEARN
COc1cc2nc(SCC#N)n3nc(CCn4c(C)nc5ccccc54)nc3c2cc1OC	ZINC000020216214	555712125	/nfs/dbraw/zinc/71/21/25/555712125.db2.gz	YQXYHOGEAPXHET-UHFFFAOYSA-N	0	0	459.535	3.811	50	30		JHEARN
CCCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1	ZINC000020262846	555745102	/nfs/dbraw/zinc/74/51/02/555745102.db2.gz	KDHQCTSFYFOCGZ-QHCPKHFHSA-N	0	0	468.525	3.525	50	30		JHEARN
CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000020264846	555747368	/nfs/dbraw/zinc/74/73/68/555747368.db2.gz	HSKLSWUEWYALRQ-QHCPKHFHSA-N	0	0	468.525	3.525	50	30		JHEARN
CCOc1ccccc1/C=c1/s/c(=C(/C#N)C(=O)N[C@H](C)c2ccccc2)n(-c2ccccc2)c1=O	ZINC000015401580	555903892	/nfs/dbraw/zinc/90/38/92/555903892.db2.gz	RFEXXKFFKLUVTR-PWBYKJLBSA-N	0	0	495.604	3.678	50	30		JHEARN
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2nc3ccc(Cl)cc3s2)CC1	ZINC000015585884	555916820	/nfs/dbraw/zinc/91/68/20/555916820.db2.gz	FVQVVEDXIFWIKK-UHFFFAOYSA-N	0	0	460.968	3.861	50	30		JHEARN
Cc1ccc(S(=O)(=O)NC[C@@H](c2ccccc2)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1	ZINC000022920965	555974574	/nfs/dbraw/zinc/97/45/74/555974574.db2.gz	AIEMQNVMKHMVEJ-MHZLTWQESA-N	0	0	474.630	3.704	50	30		JHEARN
CN(Cc1ccccc1)S(=O)(=O)c1ccc(-c2nc(C#N)c(NC[C@H]3CCCO3)o2)cc1	ZINC000012421327	555979205	/nfs/dbraw/zinc/97/92/05/555979205.db2.gz	CGCYMVRSWBFGHD-LJQANCHMSA-N	0	0	452.536	3.625	50	30		JHEARN
O=C1c2ccc3c(c2O/C1=C\c1ccccc1Br)CN(CCN1CCOCC1)CO3	ZINC000022935528	555988135	/nfs/dbraw/zinc/98/81/35/555988135.db2.gz	MJHPZYXHVBWHCX-BKUYFWCQSA-N	0	0	471.351	3.549	50	30		JHEARN
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)oc1NCCCn1ccnc1	ZINC000015838493	556022076	/nfs/dbraw/zinc/02/20/76/556022076.db2.gz	TTWGTRQKVHWPQJ-UHFFFAOYSA-N	0	0	488.573	3.659	50	30		JHEARN
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3cccc([N+](=O)[O-])c3)ccc2O1	ZINC000015934765	556072180	/nfs/dbraw/zinc/07/21/80/556072180.db2.gz	OOCSGYWKKWHOTR-QMHKHESXSA-N	0	0	488.500	3.783	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2cc3c(cc2C(C)=O)OCO3)nnc1[C@H]1COc2ccccc2O1	ZINC000023534109	556076813	/nfs/dbraw/zinc/07/68/13/556076813.db2.gz	NMPVACUYHYXOJM-OAQYLSRUSA-N	0	0	494.529	3.639	50	30		JHEARN
C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@]21C(=O)N[C@H](C)c1ccccc1Br	ZINC000012783337	556112269	/nfs/dbraw/zinc/11/22/69/556112269.db2.gz	LZSQVKIDHSXLEI-IQMFZBJNSA-N	0	0	468.351	3.791	50	30		JHEARN
C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@]21C(=O)N[C@@H](C)c1ccccc1Br	ZINC000012783340	556112295	/nfs/dbraw/zinc/11/22/95/556112295.db2.gz	LZSQVKIDHSXLEI-NPMXOYFQSA-N	0	0	468.351	3.791	50	30		JHEARN
N#C[C@H](/C=N\OCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccc(F)cc1	ZINC000012957408	556161960	/nfs/dbraw/zinc/16/19/60/556161960.db2.gz	HJAQOGCFBKODNR-FXCPVUPCSA-N	0	0	483.853	3.851	50	30		JHEARN
C=CCn1c(SCC(=O)N[C@@H](C)c2cc(OC)ccc2OC)nnc1[C@@H]1COc2ccccc2O1	ZINC000024924678	556163547	/nfs/dbraw/zinc/16/35/47/556163547.db2.gz	GWLIDANVDYHJOC-AOMKIAJQSA-N	0	0	496.589	3.963	50	30		JHEARN
C[C@@H]1CN(c2nc(N)c3c(N)nc4c(c3c2C#N)CC(=O)N4c2ccc(C(C)(C)C)cc2)C[C@@H](C)O1	ZINC000025463415	556217353	/nfs/dbraw/zinc/21/73/53/556217353.db2.gz	SMNQUPXWOIPXNL-HUUCEWRRSA-N	0	0	485.592	3.798	50	30		JHEARN
C=CCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2C[C@H](C)C[C@H](C)C2)SC1=S	ZINC000026458698	556254086	/nfs/dbraw/zinc/25/40/86/556254086.db2.gz	XQMGFSJEASRBES-QPWAZXNSSA-N	0	0	454.621	3.872	50	30		JHEARN
COC(=O)c1cccc(NC(=S)N/C(=N/S(=O)(=O)c2ccccc2)c2ccccc2)c1	ZINC000017729790	556265223	/nfs/dbraw/zinc/26/52/23/556265223.db2.gz	VXNXCDAPQRYDTC-UHFFFAOYSA-N	0	0	453.545	3.595	50	30		JHEARN
O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1F	ZINC000013081150	556278754	/nfs/dbraw/zinc/27/87/54/556278754.db2.gz	IXDARFCLWSGHLM-QHCPKHFHSA-N	0	0	464.493	3.873	50	30		JHEARN
COc1cc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccc([N+](=O)[O-])cc3)C2)cc(OC)c1OC	ZINC000018198129	556305001	/nfs/dbraw/zinc/30/50/01/556305001.db2.gz	FHGAOYWCDNPZMK-PEBXRYMYSA-N	0	0	477.477	3.628	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(O)c(OC)c2)cc1	ZINC000013127222	556343040	/nfs/dbraw/zinc/34/30/40/556343040.db2.gz	QTMNVQYKENLJFC-QFIPXVFZSA-N	0	0	453.491	3.580	50	30		JHEARN
N#Cc1ccc(CN2CCCN(CC(=O)Nc3ccccc3C(=O)c3ccccc3)CC2)cc1	ZINC000028960917	556344976	/nfs/dbraw/zinc/34/49/76/556344976.db2.gz	SKJNYRFFJUUMBS-UHFFFAOYSA-N	0	0	452.558	3.936	50	30		JHEARN
O=[N+]([O-])c1cc2c(cc1C=NN=c1nc(Nc3ccccc3)[nH]c(N3CCCCC3)n1)OCO2	ZINC000013133349	556359492	/nfs/dbraw/zinc/35/94/92/556359492.db2.gz	OGQPLMDCHSJQMU-YDZHTSKRSA-N	0	0	462.470	3.688	50	30		JHEARN
CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cc3c(cc2Br)OCO3)C2=C(CCCC2=O)N1	ZINC000019761937	556367059	/nfs/dbraw/zinc/36/70/59/556367059.db2.gz	XVJNJAFDOPPSKS-ZSEKCTLFSA-N	0	0	490.350	3.868	50	30		JHEARN
CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2cc3c(cc2Br)OCO3)C2=C(CCCC2=O)N1	ZINC000019761935	556367113	/nfs/dbraw/zinc/36/71/13/556367113.db2.gz	XVJNJAFDOPPSKS-LRTDBIEQSA-N	0	0	490.350	3.868	50	30		JHEARN
CCN(CC)C(=O)c1c(C)nc(SCC(=O)NCC(F)(F)F)c(C#N)c1-c1ccco1	ZINC000032672358	556468573	/nfs/dbraw/zinc/46/85/73/556468573.db2.gz	DFIQXUJJBYLABP-UHFFFAOYSA-N	0	0	454.474	3.774	50	30		JHEARN
Cc1ccc(S(=O)(=O)NC(C)(C)C)cc1C(=O)OCC(=O)Nc1sc2c(c1C#N)CCCC2	ZINC000032945232	556560295	/nfs/dbraw/zinc/56/02/95/556560295.db2.gz	OAZMZTYDXVXCNY-UHFFFAOYSA-N	0	0	489.619	3.679	50	30		JHEARN
CCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1	ZINC000057061441	563206450	/nfs/dbraw/zinc/20/64/50/563206450.db2.gz	XMFCLLLAVVNUDO-FQEVSTJZSA-N	0	0	487.560	3.631	50	30	aggregator	JHEARN
N#Cc1cccc(NC(=O)CSc2ccnc(SCC(=O)Nc3cccc(C#N)c3)n2)c1	ZINC000054363646	569590341	/nfs/dbraw/zinc/59/03/41/569590341.db2.gz	SLSBSKFHLWJUNX-UHFFFAOYSA-N	0	0	460.544	3.682	50	30		JHEARN
COc1cc(CN=Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)ccc1OCC#N	ZINC000008695501	569593469	/nfs/dbraw/zinc/59/34/69/569593469.db2.gz	LDIZUBMTSYTCAZ-YZSQISJMSA-N	0	0	458.526	3.962	50	30		JHEARN
C[C@H](OC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN21)C(=O)N(CCC#N)c1ccccc1	ZINC000008720356	569597978	/nfs/dbraw/zinc/59/79/78/569597978.db2.gz	JFDIIWBOJMGJMS-SFHVURJKSA-N	0	0	494.573	3.660	50	30		JHEARN
CCOc1ccccc1NC(=NC(=O)c1ccc(OC)c(OC)c1)NCc1c(C)nn(C)c1C	ZINC000032972364	569604267	/nfs/dbraw/zinc/60/42/67/569604267.db2.gz	HEAOLDZVKKCHDU-UHFFFAOYSA-N	0	0	465.554	3.851	50	30		JHEARN
CCCn1cc(CNC(=NC(=O)c2cccc(N(C)C)c2)Nc2ccc3c(c2)OCCO3)c(C)n1	ZINC000032973092	569604632	/nfs/dbraw/zinc/60/46/32/569604632.db2.gz	PZEQAXISLKYMIC-UHFFFAOYSA-N	0	0	476.581	3.837	50	30		JHEARN
CCn1nc(C)c(CCNC(=NC(=O)c2cc(OC)c(OC)c(OC)c2)Nc2ccccc2)c1C	ZINC000032973135	569604732	/nfs/dbraw/zinc/60/47/32/569604732.db2.gz	RFNJZQMKFFVRPJ-UHFFFAOYSA-N	0	0	479.581	3.986	50	30		JHEARN
C=CCn1ccc2cc(S(=O)(=O)N3CCCN(C(=O)CCc4ccccc4)CC3)ccc21	ZINC000033009863	569616462	/nfs/dbraw/zinc/61/64/62/569616462.db2.gz	IJGGQCWOIMYOMH-UHFFFAOYSA-N	0	0	451.592	3.683	50	30		JHEARN
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1	ZINC000033834417	569636055	/nfs/dbraw/zinc/63/60/55/569636055.db2.gz	DAAMAGMFLCQUQU-JPJOULJCSA-N	0	0	477.941	3.620	50	30		JHEARN
C=CCNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)Nc3ccc(C(C)C)cc3)CC2)C1=O	ZINC000035744328	569709374	/nfs/dbraw/zinc/70/93/74/569709374.db2.gz	IJBFODFVBHIAMG-UHFFFAOYSA-N	0	0	489.620	3.785	50	30		JHEARN
C=CCSc1nc2ccccc2n1CN1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1	ZINC000089643278	569719428	/nfs/dbraw/zinc/71/94/28/569719428.db2.gz	PQQPYYANHKJZRB-UHFFFAOYSA-N	0	0	456.637	3.895	50	30		JHEARN
N#Cc1ccccc1N1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NC3CCCCC3)[C@@H]2C1	ZINC000035894747	569723214	/nfs/dbraw/zinc/72/32/14/569723214.db2.gz	UGOQLXKXZNPJME-DHLKQENFSA-N	0	0	459.550	3.783	50	30		JHEARN
C[C@@H]1CCCN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)C1	ZINC000095547050	569727340	/nfs/dbraw/zinc/72/73/40/569727340.db2.gz	FARBCTAYWWFVGC-CQSZACIVSA-N	0	0	489.391	3.750	50	30		JHEARN
COc1ccc(CC(=O)N[C@@H](N=C(NC#N)Nc2cccc3ncccc32)C(C)(C)C)cc1OC	ZINC000100060637	569752192	/nfs/dbraw/zinc/75/21/92/569752192.db2.gz	PUHSRMSFDASMAE-DEOSSOPVSA-N	0	0	474.565	3.822	50	30	in-vivo	JHEARN
Cc1ccc(S(=O)(=O)OC[C@@H]2CC=CC[C@@H]2COS(=O)(=O)c2ccc(C)cc2)cc1	ZINC000100254086	569756423	/nfs/dbraw/zinc/75/64/23/569756423.db2.gz	IJTLQNHNJKDWSK-BGYRXZFFSA-N	0	0	450.578	3.997	50	30		JHEARN
C=C(C)C(O)(C(=C)C)c1ccc(CN(CCN2CCOCC2)Cc2cccc(OC)c2OC)o1	ZINC000036202321	569757013	/nfs/dbraw/zinc/75/70/13/569757013.db2.gz	FZEDRNRHFADDDI-UHFFFAOYSA-N	0	0	470.610	3.971	50	30		JHEARN
COc1cccc(/N=C2/S[C@@H](C(=O)Nc3ccc(I)cc3)CC(=O)N2C)c1	ZINC000100369536	569758220	/nfs/dbraw/zinc/75/82/20/569758220.db2.gz	BAPDGXJHYCMEFD-UFIXSJTLSA-N	0	0	495.342	3.890	50	30		JHEARN
Cc1c(NC2=CC(=NS(=O)(=O)c3ccccc3)c3ccccc3C2=O)c(=O)n(-c2ccccc2)n1C	ZINC000100822150	569771519	/nfs/dbraw/zinc/77/15/19/569771519.db2.gz	WYJKVCGGRHZWSL-FAJYDZGRSA-N	0	0	498.564	3.855	50	30		JHEARN
CCOc1ccc([C@H]2[C@H](C(=O)OC)C(=O)C(C(=O)OC)[C@H](c3ccc(C#N)cc3)C2(C#N)C#N)cc1	ZINC000100914956	569775664	/nfs/dbraw/zinc/77/56/64/569775664.db2.gz	MAIWVGLDMMNKHL-VABKMULXSA-N	0	0	485.496	3.646	50	30		JHEARN
COc1cccc(NC(=O)CC2S/C(=N\S(=O)(=O)c3ccccc3)N(c3ccccc3)C2=O)c1	ZINC000100918702	569775764	/nfs/dbraw/zinc/77/57/64/569775764.db2.gz	GEMODPPJYICMKM-MONKAWABSA-N	0	0	495.582	3.917	50	30	aggregator	JHEARN
Cc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1	ZINC000036447014	569775992	/nfs/dbraw/zinc/77/59/92/569775992.db2.gz	GHUNBPUTNNVRPB-RUZDIDTESA-N	0	0	474.586	3.553	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NC[C@@H]3CCCO3)N2[C@@H]1c1ccc(F)cc1	ZINC000100934714	569776482	/nfs/dbraw/zinc/77/64/82/569776482.db2.gz	KOLZFWAUECZMCQ-SIKLNZKXSA-N	0	0	471.554	3.815	50	30		JHEARN
COCCCN1C(=O)/C(=C/c2ccc3ccccc3n2)S/C1=N/S(=O)(=O)c1ccccc1	ZINC000100974622	569778379	/nfs/dbraw/zinc/77/83/79/569778379.db2.gz	MCYSHIDIUMRPSY-REHDBGDWSA-N	0	0	467.572	3.933	50	30		JHEARN
CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1	ZINC000100975478	569778430	/nfs/dbraw/zinc/77/84/30/569778430.db2.gz	NQBDLAVFJIYHEN-CULCSUMMSA-N	0	0	469.947	3.517	50	30		JHEARN
CCCCCCCCOC(=O)C1C(C)=Nc2nnnn2[C@H]1c1ccc(OC)c(OC)c1OC	ZINC000101284458	569789153	/nfs/dbraw/zinc/78/91/53/569789153.db2.gz	MBLFGTGDFLDZFQ-IBGZPJMESA-N	0	0	459.547	3.892	50	30		JHEARN
C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	ZINC000101313321	569792053	/nfs/dbraw/zinc/79/20/53/569792053.db2.gz	ZRKIGVASKVMMFI-NPJIAGGLSA-N	0	0	476.573	3.704	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc1	ZINC000102009238	569808930	/nfs/dbraw/zinc/80/89/30/569808930.db2.gz	MOVVIJGIZDVNGR-FQQGMQMYSA-N	0	0	485.577	3.667	50	30		JHEARN
Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)ccc1OCC(C)C	ZINC000102175638	569810852	/nfs/dbraw/zinc/81/08/52/569810852.db2.gz	KCYNNDKDKZFJDM-NPJIAGGLSA-N	0	0	493.604	3.569	50	30		JHEARN
COc1ccc(-c2n[nH]cc2C=NNS(=O)(=O)c2cc(Cl)ccc2Cl)cc1OC	ZINC000040488477	569830114	/nfs/dbraw/zinc/83/01/14/569830114.db2.gz	WOUUNYVTPVQFTN-YVNNLAQVSA-N	0	0	455.323	3.713	50	30		JHEARN
CC1(C)CC(=O)C2=C(C1)Nc1c(c(=O)[nH]c(=O)n1Cc1ccccc1)[C@H]2c1ccc2c(c1)OCO2	ZINC000044974009	569839864	/nfs/dbraw/zinc/83/98/64/569839864.db2.gz	ZECNXOJKLLFTNQ-NRFANRHFSA-N	0	0	471.513	3.514	50	30		JHEARN
CCOc1ccccc1NC(=NC(=O)c1cc(OC)c(OC)c(OC)c1)NCc1ccncc1	ZINC000045940203	569840333	/nfs/dbraw/zinc/84/03/33/569840333.db2.gz	BFGMMQJYODSKMY-UHFFFAOYSA-N	0	0	464.522	3.904	50	30		JHEARN
COc1ccc(Cl)cc1NC(=NCc1ccncc1)NC(=O)c1ccc(NC(C)=O)cc1	ZINC000045939740	569840344	/nfs/dbraw/zinc/84/03/44/569840344.db2.gz	NTDMZYBOVNABSG-UHFFFAOYSA-N	0	0	451.914	3.909	50	30		JHEARN
COc1cccc(C(=O)N=C(NCc2ccncc2)Nc2cc(OC)c(OC)c(OC)c2)c1	ZINC000045940315	569840417	/nfs/dbraw/zinc/84/04/17/569840417.db2.gz	BWQCAWRFDBIRQY-UHFFFAOYSA-N	0	0	450.495	3.514	50	30		JHEARN
Cc1ccc(NC(=O)CN2CCN(C(Nc3cccc(C(=O)[O-])c3)=[NH+]CCc3ccccc3)CC2)cc1	ZINC000046022036	569842395	/nfs/dbraw/zinc/84/23/95/569842395.db2.gz	BASVEILTXUGBGB-UHFFFAOYSA-N	0	0	499.615	3.769	50	30		JHEARN
CNS(=O)(=O)c1ccc(-c2ccc(/C=C/C(=O)c3cccc(N4CCOCC4)c3)o2)cc1	ZINC000048325874	569845863	/nfs/dbraw/zinc/84/58/63/569845863.db2.gz	VZOHQVQGCVQUSN-YRNVUSSQSA-N	0	0	452.532	3.587	50	30		JHEARN
Cc1nn(CCO)c(C)c1/C=C1\CC(C#N)(c2ccccc2)C/C(=C/c2c(C)nn(CCO)c2C)C1=O	ZINC000048353611	569845983	/nfs/dbraw/zinc/84/59/83/569845983.db2.gz	KDABCOGTKCNCNL-PMICNGQHSA-N	0	0	499.615	3.589	50	30		JHEARN
C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1)C[C@@H](O)COC(C)C	ZINC000169680152	569870212	/nfs/dbraw/zinc/87/02/12/569870212.db2.gz	LTPBJOYZOLKENR-ZJSXRUAMSA-N	0	0	472.651	3.835	50	30		JHEARN
N=C(NN=Cc1cccc([N+](=O)[O-])c1)SCc1csc(N=NCc2cccc([N+](=O)[O-])c2)n1	ZINC000205985327	569874532	/nfs/dbraw/zinc/87/45/32/569874532.db2.gz	BPPMPRMEULRXON-VGENTYGXSA-N	0	0	484.523	3.988	50	30		JHEARN
CC(C)c1c(C#N)c(N)nc(S[C@H]2CC(=O)N(c3ccc(OC(F)(F)F)cc3)C2=O)c1C#N	ZINC000215696633	569877442	/nfs/dbraw/zinc/87/74/42/569877442.db2.gz	YAQNUIQBGFPDHO-HNNXBMFYSA-N	0	0	475.452	3.853	50	30		JHEARN
CC(=O)c1ccc(N2CCN(C(=O)c3sc4nc(N)c(C#N)c(-c5ccco5)c4c3N)CC2)cc1	ZINC000215757223	569877707	/nfs/dbraw/zinc/87/77/07/569877707.db2.gz	VLWCEKCQVHQJAT-UHFFFAOYSA-N	0	0	486.557	3.757	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCc1ccccc1)[C@H]2c1ccc2c(c1)OCO2	ZINC000239306148	570050412	/nfs/dbraw/zinc/05/04/12/570050412.db2.gz	GMJARVMPYSEEPE-BQNIGPCOSA-N	0	0	489.524	3.772	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc2c(c1)OCO2	ZINC000244900233	570054274	/nfs/dbraw/zinc/05/42/74/570054274.db2.gz	ZYIYQHDZKJBLOP-ZQQNNKCXSA-N	0	0	481.545	3.904	50	30		JHEARN
C=CCC[C@H](O)CN(CCOC)CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1OC	ZINC000245279920	570061705	/nfs/dbraw/zinc/06/17/05/570061705.db2.gz	JRPKXCPZFSKBHO-RBBKRZOGSA-N	0	0	488.650	3.537	50	30		JHEARN
COc1ccc([C@@H]2Nc3ncnn3[C@@H](c3ccccc3)[C@H]2NC=C2C(=O)CC(C)(C)CC2=O)cc1	ZINC000245312871	570063894	/nfs/dbraw/zinc/06/38/94/570063894.db2.gz	YHSGKYOUZNRUQU-SDHOMARFSA-N	0	0	471.561	3.843	50	30		JHEARN
COc1ccc([C@@H]2[C@H](C(=O)c3cccc(OC)c3)N3c4ccccc4C=C[C@H]3[C@]2(C#N)C(N)=O)cc1	ZINC000248122414	570074630	/nfs/dbraw/zinc/07/46/30/570074630.db2.gz	FSDQMRLYHLHGGW-OSSDZZHWSA-N	0	0	479.536	3.950	50	30		JHEARN
C#Cc1cccc(N=c2scc(-c3ccc4c(c3)NC(=O)CO4)n2Cc2ccnc(C)n2)c1	ZINC000252506145	570082421	/nfs/dbraw/zinc/08/24/21/570082421.db2.gz	QQRQMAYIEGLCFW-UHFFFAOYSA-N	0	0	453.527	3.908	50	30		JHEARN
Cc1cccc(NC(=O)CN2c3ccccc3C(=NNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C2=O)c1	ZINC000252607010	570085609	/nfs/dbraw/zinc/08/56/09/570085609.db2.gz	GXMQQUIWWZKUMQ-UHFFFAOYSA-N	0	0	474.433	3.613	50	30		JHEARN
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2[N+](=O)[O-])SC1=Nc1cccc([N+](=O)[O-])c1	ZINC000252606328	570085639	/nfs/dbraw/zinc/08/56/39/570085639.db2.gz	GRCHOACPFFIEIR-QGZVFWFLSA-N	0	0	455.452	3.649	50	30		JHEARN
CSc1cccc(N=C2S/C(=C\c3ccccc3OCC(=O)N3CCOCC3)C(=O)N2C)c1	ZINC000252607661	570085729	/nfs/dbraw/zinc/08/57/29/570085729.db2.gz	HDPFFBJKKHUBBD-NGZUUMTHSA-N	0	0	483.615	3.880	50	30		JHEARN
CCOc1cc2c(cc1/C=C1/SC(=Nc3ccc(N4CCOCC4)cc3)N(C)C1=O)OCO2	ZINC000252622272	570087533	/nfs/dbraw/zinc/08/75/33/570087533.db2.gz	NRNHQBPJRJEDJJ-GKHGIVLLSA-N	0	0	467.547	3.884	50	30		JHEARN
COCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)c1=NC(=O)c1ccc(Cl)cc1Cl	ZINC000252676174	570093562	/nfs/dbraw/zinc/09/35/62/570093562.db2.gz	WGFFAIIPADLZBQ-UHFFFAOYSA-N	0	0	482.327	3.524	50	30		JHEARN
C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)ON1C(=O)CCC1=O	ZINC000253498964	570100727	/nfs/dbraw/zinc/10/07/27/570100727.db2.gz	CARPGULQCHTENP-QBQMLRCMSA-N	0	0	487.593	3.897	50	30	biogenic	JHEARN
C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/Cc3ccccc3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1	ZINC000253530755	570102969	/nfs/dbraw/zinc/10/29/69/570102969.db2.gz	XHCMFPDIAHSYCE-YMLOCLEUSA-N	0	0	493.644	3.970	50	30	biogenic	JHEARN
CC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=NOCC(=O)NCCc5c[nH]cn5)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000253533648	570103313	/nfs/dbraw/zinc/10/33/13/570103313.db2.gz	OTISSVUPJCZLPE-UDJHPYLYSA-N	0	0	496.652	3.724	50	30	biogenic	JHEARN
C=CCN(CC=C)C(=O)[C@H]1CCCN(c2cccc3c2C(=O)N(CCc2ccccc2OC)C3=O)C1	ZINC000299757455	570174402	/nfs/dbraw/zinc/17/44/02/570174402.db2.gz	JRQWLJNDDHTXSX-QFIPXVFZSA-N	0	0	487.600	3.951	50	30		JHEARN
COc1cc2c3c(c1OC)C1(C=CC(=O)C=C1)C[C@H]3N(S(=O)(=O)c1ccc(C)cc1)CC2	ZINC000001111936	194028074	/nfs/dbraw/zinc/02/80/74/194028074.db2.gz	CVINIVPINGHVBF-HXUWFJFHSA-N	0	0	451.544	3.637	50	30		JHEARN
CCOC(=O)CC(=O)CSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)c1C#N	ZINC000002413480	194161018	/nfs/dbraw/zinc/16/10/18/194161018.db2.gz	SFKHIJWJOABWLL-UHFFFAOYSA-N	0	0	452.410	3.982	50	30	aggregator	JHEARN
CC1=C(C(=O)N2CCCCC2)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)C2=C(CC(C)(C)CC2=O)N1	ZINC000003099866	194225724	/nfs/dbraw/zinc/22/57/24/194225724.db2.gz	IGVZPYVJDJJNDI-QFIPXVFZSA-N	0	0	467.522	3.940	50	30		JHEARN
N#Cc1ccc(COC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccccc2F)cc1	ZINC000003344488	194292247	/nfs/dbraw/zinc/29/22/47/194292247.db2.gz	YQYMBXIIDHRINA-QFIPXVFZSA-N	0	0	450.491	3.556	50	30		JHEARN
C=CCNC(=O)COC(=O)c1cc(-c2ccc(OC)cc2)nc2c1c(C)nn2-c1ccccc1	ZINC000003358760	194299157	/nfs/dbraw/zinc/29/91/57/194299157.db2.gz	DZNJADHXDVGXBC-UHFFFAOYSA-N	0	0	456.502	3.864	50	30		JHEARN
CC(=O)Nc1ccc([C@H]2C3=C(Nc4c2c(=O)[nH]c(=O)n4Cc2ccccc2)c2ccccc2C3=O)cc1	ZINC000003646496	194348914	/nfs/dbraw/zinc/34/89/14/194348914.db2.gz	LDWFHPSVMLEEEO-QFIPXVFZSA-N	0	0	490.519	3.708	50	30		JHEARN
C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C)cc2)cc1C	ZINC000004008663	194369183	/nfs/dbraw/zinc/36/91/83/194369183.db2.gz	CORYWUUZPLHWEF-VWLOTQADSA-N	0	0	476.573	3.779	50	30		JHEARN
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCCC3)cc1	ZINC000004177376	194383016	/nfs/dbraw/zinc/38/30/16/194383016.db2.gz	NJCHLHWPFQARDN-UHFFFAOYSA-N	0	0	473.620	3.731	50	30	aggregator	JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1coc2ccc(C)cc2c1=O	ZINC000004788065	194399387	/nfs/dbraw/zinc/39/93/87/194399387.db2.gz	AFCKCJOWUTULEM-VQUVXCFPSA-N	0	0	479.529	3.666	50	30		JHEARN
CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc(OC)c(OC)cc2[N+](=O)[O-])C1=O	ZINC000006227898	194421279	/nfs/dbraw/zinc/42/12/79/194421279.db2.gz	FRKJPPXWAQZXAY-ODLFYWEKSA-N	0	0	498.513	3.782	50	30		JHEARN
N#Cc1ccccc1Cn1c2ccsc2c(=O)n(Cc2ccc(C(=O)NCc3ccco3)cc2)c1=O	ZINC000006578015	194432090	/nfs/dbraw/zinc/43/20/90/194432090.db2.gz	JKUAVMMEHFRVSL-UHFFFAOYSA-N	0	0	496.548	3.716	50	30	aggregator	JHEARN
CCOC(=O)c1ccc(/N=C2/S[C@@H](C(=O)Nc3cccc(OCC)c3)CC(=O)N2C)cc1	ZINC000006631328	194433515	/nfs/dbraw/zinc/43/35/15/194433515.db2.gz	WHVCYXHDPCWWHV-ZSMQMEODSA-N	0	0	455.536	3.852	50	30		JHEARN
N#CCCn1cc(/C=C/C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c2ccccc21	ZINC000009157233	194574075	/nfs/dbraw/zinc/57/40/75/194574075.db2.gz	MBIFAEXFVRLJAQ-IUTFFREVSA-N	0	0	474.586	3.713	50	30		JHEARN
C#CCOc1c(Br)cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1OC	ZINC000009324374	194692053	/nfs/dbraw/zinc/69/20/53/194692053.db2.gz	YOSVVGRKYBCWEJ-LICLKQGHSA-N	0	0	459.271	3.702	50	30		JHEARN
COc1ccc(C2=NN(C(=O)COC(=O)c3ccc(NC(=O)CC#N)cc3)[C@H](c3ccco3)C2)cc1	ZINC000009662669	194859262	/nfs/dbraw/zinc/85/92/62/194859262.db2.gz	WDXDKSFRJJUKND-QFIPXVFZSA-N	0	0	486.484	3.675	50	30		JHEARN
O=C(Cn1c2ccccc2nc1C(F)(F)F)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1	ZINC000012699299	195090973	/nfs/dbraw/zinc/09/09/73/195090973.db2.gz	UUGJAZPIJGWIRY-UHFFFAOYSA-N	0	0	493.511	3.945	50	30		JHEARN
CN(CC(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1)S(=O)(=O)c1ccc2c(c1)OCCCO2	ZINC000012782414	195125237	/nfs/dbraw/zinc/12/52/37/195125237.db2.gz	ONMCTYTUAYDZOO-UHFFFAOYSA-N	0	0	478.526	3.613	50	30		JHEARN
C[C@@H](Oc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	ZINC000012788832	195130156	/nfs/dbraw/zinc/13/01/56/195130156.db2.gz	QPELPJXOAVOLQV-HXUWFJFHSA-N	0	0	475.570	3.526	50	30		JHEARN
COc1ccc(N2CCN(CC(=O)Nc3c(C#N)c(C)c(C)n3Cc3ccccc3)CC2)cc1	ZINC000058173626	195371111	/nfs/dbraw/zinc/37/11/11/195371111.db2.gz	TUJJNAFIRDMNQH-UHFFFAOYSA-N	0	0	457.578	3.794	50	30		JHEARN
COc1cccc(N2CCN(CC(=O)Nc3c(C#N)c(C)c(C)n3Cc3ccccc3)CC2)c1	ZINC000058173695	195371484	/nfs/dbraw/zinc/37/14/84/195371484.db2.gz	AYBXDURFGOAJJI-UHFFFAOYSA-N	0	0	457.578	3.794	50	30		JHEARN
COc1ccc(C#N)cc1NC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1	ZINC000058231056	195374638	/nfs/dbraw/zinc/37/46/38/195374638.db2.gz	KPIYJIZNAMAWHX-UHFFFAOYSA-N	0	0	467.469	3.625	50	30		JHEARN
C#CCNS(=O)(=O)c1cccc(C(=O)N2CCCC[C@H]2c2ccc(C(F)(F)F)cc2)c1	ZINC000058312106	195377062	/nfs/dbraw/zinc/37/70/62/195377062.db2.gz	NBZVEOLRVOPVLN-FQEVSTJZSA-N	0	0	450.482	3.984	50	30		JHEARN
C=CCn1c2ncccc2nc(N2CCC(NC(=O)Nc3cc(Cl)ccc3C)CC2)c1=O	ZINC000064579435	195444423	/nfs/dbraw/zinc/44/44/23/195444423.db2.gz	XGVZPMGICMUAPJ-UHFFFAOYSA-N	0	0	452.946	3.730	50	30		JHEARN
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/S(=O)(=O)c1cccs1	ZINC000096318686	130063789	/nfs/dbraw/zinc/06/37/89/130063789.db2.gz	CHUBZJSHZSFBHS-IKRFMFEDSA-N	0	0	469.997	3.605	50	30		JHEARN
COc1ccccc1[C@@H]1C(C(=O)c2sc(C)nc2C)=C(O)C(=O)N1CCCn1ccnc1	ZINC000096319216	130064247	/nfs/dbraw/zinc/06/42/47/130064247.db2.gz	WAVWWXUQAKMERX-LJQANCHMSA-N	0	0	452.536	3.634	50	30		JHEARN
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)cc1	ZINC000102369207	130123609	/nfs/dbraw/zinc/12/36/09/130123609.db2.gz	HNZSQIKDJQLNRG-HOGKFDNTSA-N	0	0	470.591	3.679	50	30		JHEARN
CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000102533479	130187396	/nfs/dbraw/zinc/18/73/96/130187396.db2.gz	APEPSRWPZAOMQH-ONLXDWTESA-N	0	0	490.600	3.887	50	30		JHEARN
CCc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000102547170	130201573	/nfs/dbraw/zinc/20/15/73/130201573.db2.gz	FEOWMFDDINMKAQ-AYWGPLOBSA-N	0	0	452.526	3.532	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccc(Cl)c1)c1ccc2c(c1)OCCO2	ZINC000102562703	130210762	/nfs/dbraw/zinc/21/07/62/130210762.db2.gz	DLKXHWXSADNOSV-HOGKFDNTSA-N	0	0	479.920	3.820	50	30		JHEARN
O=C(C1=C(O)C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1	ZINC000102692562	130239697	/nfs/dbraw/zinc/23/96/97/130239697.db2.gz	ARZGTSQPOBQQBX-VUDVCMLOSA-N	0	0	466.342	3.602	50	30		JHEARN
CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCOC)cc1OCC	ZINC000102886097	130367539	/nfs/dbraw/zinc/36/75/39/130367539.db2.gz	GKWNHMMVXXJTDG-NXLSWJSLSA-N	0	0	497.544	3.713	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	ZINC000102890757	130372082	/nfs/dbraw/zinc/37/20/82/130372082.db2.gz	LAZMARZJGWMOFU-AYWGPLOBSA-N	0	0	499.560	3.958	50	30		JHEARN
CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)c1	ZINC000102892644	130374838	/nfs/dbraw/zinc/37/48/38/130374838.db2.gz	CFHNBJZRCUSHTA-NXLSWJSLSA-N	0	0	489.528	3.565	50	30		JHEARN
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)cc1	ZINC000102893084	130375309	/nfs/dbraw/zinc/37/53/09/130375309.db2.gz	VDKBLSHLHBQKNJ-SOIUSXPSSA-N	0	0	484.508	3.814	50	30		JHEARN
O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccs1	ZINC000102925910	130396778	/nfs/dbraw/zinc/39/67/78/130396778.db2.gz	HAYVRGCWSIIHSF-MRJHHRETSA-N	0	0	452.532	3.638	50	30		JHEARN
C#CCOC[C@@H](O)CN(CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1	ZINC000036302921	518301251	/nfs/dbraw/zinc/30/12/51/518301251.db2.gz	RTFDPMYVBDTEGD-QHCPKHFHSA-N	0	0	463.578	3.686	50	30		JHEARN
C#CCOc1cc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3ccc(F)cc3)n2)ccc1OC	ZINC000021726822	518319252	/nfs/dbraw/zinc/31/92/52/518319252.db2.gz	HQMMKAHUUCPAAW-IBGZPJMESA-N	0	0	484.491	3.667	50	30		JHEARN
CC(N=Nc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N2CCCC2)n1)c1ccc([N+](=O)[O-])cc1	ZINC000014921279	518466801	/nfs/dbraw/zinc/46/68/01/518466801.db2.gz	ZFXQZADDYNTGAL-VULFUBBASA-N	0	0	463.458	3.868	50	30		JHEARN
C/C(=N\S(=O)(=O)c1ccc(C)cc1)N1CCCN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1C(C)C	ZINC000010490751	518472431	/nfs/dbraw/zinc/47/24/31/518472431.db2.gz	HDDJUVBJYOPNFT-IJDFDPMZSA-N	0	0	477.652	3.789	50	30		JHEARN
C=C(C)COc1ccc2c(C)c(CC(=O)N3CCN(CCc4ccccn4)CC3)c(=O)oc2c1C	ZINC000020759809	518614693	/nfs/dbraw/zinc/61/46/93/518614693.db2.gz	ONFXXPZGXKZZSE-UHFFFAOYSA-N	0	0	475.589	3.689	50	30	biogenic	JHEARN
C=CCN(CC(=O)NCCc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1	ZINC000009441926	518755961	/nfs/dbraw/zinc/75/59/61/518755961.db2.gz	QVTWBNVVMYWWGR-UHFFFAOYSA-N	0	0	460.905	3.894	50	30		JHEARN
C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)N2CCOCC2)c1	ZINC000025969526	518815651	/nfs/dbraw/zinc/81/56/51/518815651.db2.gz	FPHPDNZLIVXDOR-UHFFFAOYSA-N	0	0	454.470	3.559	50	30		JHEARN
C=CCN1C(=O)c2ccc(C(=O)Nc3ccccc3C(=O)Nc3ccc4c(c3)OCCO4)cc2C1=O	ZINC000032736022	518851359	/nfs/dbraw/zinc/85/13/59/518851359.db2.gz	DFTUHUHZINXQAN-UHFFFAOYSA-N	0	0	483.480	3.744	50	30		JHEARN
C=CCN1C(C(=O)c2ccccc2)=C(NC(=O)Cc2ccccc2)c2ccccc2S1(=O)=O	ZINC000021168345	518853031	/nfs/dbraw/zinc/85/30/31/518853031.db2.gz	QLDOYVPUDWHDFU-UHFFFAOYSA-N	0	0	458.539	3.787	50	30		JHEARN
C=CCN1C2=C(C(=O)N([C@@H](Cc3ccccc3)C(=O)NCC(C)C)C2)[C@H](c2cccc(C)c2)NC1=O	ZINC000035965598	518857349	/nfs/dbraw/zinc/85/73/49/518857349.db2.gz	VBLXTMRZDNQACH-OZXSUGGESA-N	0	0	486.616	3.727	50	30		JHEARN
C=CCN1C2=C(C(=O)N([C@@H](Cc3ccccc3)C(=O)NCC(C)C)C2)[C@H](c2ccc(C)cc2)NC1=O	ZINC000035969768	518857471	/nfs/dbraw/zinc/85/74/71/518857471.db2.gz	YJOFCQXUXUFQKB-OZXSUGGESA-N	0	0	486.616	3.727	50	30		JHEARN
C=CCN1c2ccc(Br)cc2/C(=N/NC(=S)Nc2ccc(C(=O)OCC)cc2)C1=O	ZINC000003044115	518874454	/nfs/dbraw/zinc/87/44/54/518874454.db2.gz	JQSFLVHIBBTZSY-MOHJPFBDSA-N	0	0	487.379	3.849	50	30		JHEARN
C=CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(C)c(F)c1)=C(O)C(=O)N2C[C@H]1CCCO1	ZINC000009557496	518878554	/nfs/dbraw/zinc/87/85/54/518878554.db2.gz	WUHMWYPTZKHWBI-DNOBIOAJSA-N	0	0	476.504	3.578	50	30		JHEARN
C=CCNC(=O)c1ccccc1NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O	ZINC000002179207	518939820	/nfs/dbraw/zinc/93/98/20/518939820.db2.gz	BONWLTKIJGTFNW-UHFFFAOYSA-N	0	0	489.903	3.679	50	30		JHEARN
C=CCNC(=S)N/N=C/c1ccc(OS(=O)(=O)c2cccc3ccccc32)c(OC)c1	ZINC000009234751	518948438	/nfs/dbraw/zinc/94/84/38/518948438.db2.gz	UVJHRKNEPAQPME-BUVRLJJBSA-N	0	0	455.561	3.600	50	30		JHEARN
C=CCOc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccccc3Br)CC2)cc1	ZINC000009587184	519010590	/nfs/dbraw/zinc/01/05/90/519010590.db2.gz	JLTOTQGBVVWKPI-FMIVXFBMSA-N	0	0	491.407	3.560	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(OC)c(OC)c2)cc1	ZINC000016731714	519021131	/nfs/dbraw/zinc/02/11/31/519021131.db2.gz	MEAOTTSFMZCFRA-HSZRJFAPSA-N	0	0	467.518	3.883	50	30		JHEARN
C=CCOc1ccc(C(=O)N(Cc2cccc(Br)c2)[C@@H]2CCS(=O)(=O)C2)cc1	ZINC000009345726	519024113	/nfs/dbraw/zinc/02/41/13/519024113.db2.gz	RSNZQLMQRSGATH-LJQANCHMSA-N	0	0	464.381	3.843	50	30		JHEARN
C=CCOc1ccc(CN(C[C@H]2CCCO2)C(=O)/C=C/c2ccc(C(N)=O)cc2)cc1OC	ZINC000013008661	519034630	/nfs/dbraw/zinc/03/46/30/519034630.db2.gz	LTGDOWKBDMAPBG-SNMYMPMCSA-N	0	0	450.535	3.580	50	30		JHEARN
C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCOC)cc1OC	ZINC000016734643	519047510	/nfs/dbraw/zinc/04/75/10/519047510.db2.gz	TZPLJBBEIMLEDW-GYCJOSAFSA-N	0	0	479.529	3.808	50	30		JHEARN
C=CCOc1ccccc1CN(C(=O)CN1C(=O)c2ccccc2C1=O)c1ccc2c(c1)OCO2	ZINC000012793600	519068558	/nfs/dbraw/zinc/06/85/58/519068558.db2.gz	UWNMQHUDDOJRHF-UHFFFAOYSA-N	0	0	470.481	3.810	50	30		JHEARN
C=CCSc1nnc2c(n1)O[C@H](c1cc3c(cc1[N+](=O)[O-])OCO3)N(C(C)=O)c1ccccc1-2	ZINC000015016102	519092426	/nfs/dbraw/zinc/09/24/26/519092426.db2.gz	BPWCNRAEXBNLJK-OAQYLSRUSA-N	0	0	479.474	3.898	50	30		JHEARN
C=CCc1ccc(OCCOc2c(Cl)cc(/C=N/NC(=S)NC)cc2OC)c(OC)c1	ZINC000009678947	519138352	/nfs/dbraw/zinc/13/83/52/519138352.db2.gz	MYDKSRHEZFUPDC-AFUMVMLFSA-N	0	0	463.987	3.971	50	30		JHEARN
C=CCn1c(C)nnc1SCC(=O)Nc1c(Br)cc([N+](=O)[O-])cc1Br	ZINC000009119528	519172303	/nfs/dbraw/zinc/17/23/03/519172303.db2.gz	IVNPMGBYOISGLZ-UHFFFAOYSA-N	0	0	491.165	3.937	50	30		JHEARN
C=CCn1c(CC(=O)Nc2ccccc2C)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1	ZINC000002880055	519175498	/nfs/dbraw/zinc/17/54/98/519175498.db2.gz	XJVLJYUJVLWLFT-UHFFFAOYSA-N	0	0	451.508	3.837	50	30		JHEARN
C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(OCC)cc1	ZINC000015019529	519178231	/nfs/dbraw/zinc/17/82/31/519178231.db2.gz	FTJDPXHRXVFNCY-UHFFFAOYSA-N	0	0	483.569	3.705	50	30		JHEARN
C=CCn1c(CN(Cc2ccco2)C(=S)NC(C)C)cnc1S(=O)(=O)Cc1ccccc1	ZINC000036032362	519180974	/nfs/dbraw/zinc/18/09/74/519180974.db2.gz	NAHODHGUWNTKBY-UHFFFAOYSA-N	0	0	472.636	3.921	50	30		JHEARN
C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)c1ccc(Br)cc1	ZINC000009306153	519182230	/nfs/dbraw/zinc/18/22/30/519182230.db2.gz	YQQINLRZOISUOF-UHFFFAOYSA-N	0	0	461.341	3.725	50	30		JHEARN
C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)NCc1ccc(OC)c(OC)c1	ZINC000009716123	519186101	/nfs/dbraw/zinc/18/61/01/519186101.db2.gz	GYVOZHOPXWOXPH-UHFFFAOYSA-N	0	0	472.542	3.608	50	30		JHEARN
C=CCn1c(SCC(=O)C(C(=O)OC)=C2Nc3ccccc3N2)nc2ccc(Cl)cc2c1=O	ZINC000009729480	519197769	/nfs/dbraw/zinc/19/77/69/519197769.db2.gz	XFKFHKNEWONHND-UHFFFAOYSA-N	0	0	482.949	3.819	50	30		JHEARN
C=CCn1c(SCC(=O)NC[C@@H]2CCCO2)nc2scc(-c3ccc(OC)cc3)c2c1=O	ZINC000008898856	519207256	/nfs/dbraw/zinc/20/72/56/519207256.db2.gz	MFPSVEFFJIDECS-KRWDZBQOSA-N	0	0	471.604	3.707	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2nnc(C(F)(F)F)s2)nnc1-c1ccc(OC)cc1	ZINC000009236887	519226926	/nfs/dbraw/zinc/22/69/26/519226926.db2.gz	UPLVNAIZZDELDT-UHFFFAOYSA-N	0	0	456.475	3.741	50	30		JHEARN
C=CCn1c(S[C@@H](C(=O)N2CCOCC2)c2ccccc2)nnc1-c1ccc(OC)cc1	ZINC000009049335	519250106	/nfs/dbraw/zinc/25/01/06/519250106.db2.gz	UVIIYHGPGINHCC-OAQYLSRUSA-N	0	0	450.564	3.832	50	30		JHEARN
CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(C(=O)Cc3cccc(F)c3)CC2)C1=O	ZINC000012036460	519342527	/nfs/dbraw/zinc/34/25/27/519342527.db2.gz	ZCTAKXFFLAKBAG-MUUNZHRXSA-N	0	0	475.564	3.554	50	30		JHEARN
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N([C@@H]3CCS(=O)(=O)C3)[C@H]2c2cccc(F)c2)cc1	ZINC000011913805	519762345	/nfs/dbraw/zinc/76/23/45/519762345.db2.gz	NWQSEGWNJIEKEZ-KNQAVFIVSA-N	0	0	487.549	3.626	50	30		JHEARN
CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc32)o1	ZINC000002616578	519807725	/nfs/dbraw/zinc/80/77/25/519807725.db2.gz	VEJBBGJWJUIJOL-RUZDIDTESA-N	0	0	488.573	3.641	50	30		JHEARN
CCN(C(=O)COC(=O)/C=C/c1ccc(OCC#N)c(OC)c1)c1nc2ccccc2s1	ZINC000009506785	519916601	/nfs/dbraw/zinc/91/66/01/519916601.db2.gz	ZHVSBBICAJEDMQ-PKNBQFBNSA-N	0	0	451.504	3.817	50	30		JHEARN
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(Cl)c1	ZINC000020561479	520254475	/nfs/dbraw/zinc/25/44/75/520254475.db2.gz	YPFQWSAIHWNSJP-ZKYUUJBMSA-N	0	0	475.969	3.923	50	30		JHEARN
CC1(C)CC2=C(C(=O)C1)[C@@](NC(=O)c1cccnc1)(C(F)(F)F)C(=O)N2c1ccc(F)cc1	ZINC000009109915	520287293	/nfs/dbraw/zinc/28/72/93/520287293.db2.gz	QZVXKSZCYAPVQS-QFIPXVFZSA-N	0	0	461.415	3.942	50	30		JHEARN
CCCOc1ccc(N2/C(=N/C(=O)CCC)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OCCC	ZINC000016741014	520383396	/nfs/dbraw/zinc/38/33/96/520383396.db2.gz	BENMSCMVRRTJDL-PWQQTYEBSA-N	0	0	454.614	3.666	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C(F)(F)F)cc1	ZINC000020609406	520501175	/nfs/dbraw/zinc/50/11/75/520501175.db2.gz	RRTKZAQCWCZBMI-LIXBPZJASA-N	0	0	451.441	3.882	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3)C2)[C@H]1c1cccnc1	ZINC000016266754	520504922	/nfs/dbraw/zinc/50/49/22/520504922.db2.gz	UKHUXAQLZQABPC-AJSBUHFISA-N	0	0	460.530	3.796	50	30		JHEARN
CCCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc3c(c1)C[C@@H](C)O3)=C(O)C(=O)N2CCOC	ZINC000009557567	520600918	/nfs/dbraw/zinc/60/09/18/520600918.db2.gz	UJKPPWYISRGIRB-UULLZXFKSA-N	0	0	490.556	3.536	50	30		JHEARN
CCN(CC)S(=O)(=O)c1ccc2nnc(SCC(=O)C=C3N(C)c4ccccc4C3(C)C)n2c1	ZINC000011179575	520817131	/nfs/dbraw/zinc/81/71/31/520817131.db2.gz	HHMGZGYCEAIRPH-KGENOOAVSA-N	0	0	499.662	3.733	50	30		JHEARN
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(O)cc2)cc1	ZINC000009210237	520857818	/nfs/dbraw/zinc/85/78/18/520857818.db2.gz	IPJUHDGEERCOTA-RUZDIDTESA-N	0	0	494.588	3.872	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cc(OC)ccc2OC)cc1	ZINC000009122225	520874754	/nfs/dbraw/zinc/87/47/54/520874754.db2.gz	CHBIMIDSNPOLCT-XMMPIXPASA-N	0	0	491.544	3.968	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@@H]2c2ccc(Cl)cc2Cl)cc1	ZINC000009436963	520878049	/nfs/dbraw/zinc/87/80/49/520878049.db2.gz	CWWBTUSHENEOCY-HXUWFJFHSA-N	0	0	480.344	3.979	50	30		JHEARN
CCCCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	ZINC000016741269	520895100	/nfs/dbraw/zinc/89/51/00/520895100.db2.gz	QTMCVZKOLVVFDU-XMMPIXPASA-N	0	0	498.576	3.768	50	30		JHEARN
CCCCOc1cccc(N2C(=NC(=O)Cc3ccc(OC)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000009422616	520903283	/nfs/dbraw/zinc/90/32/83/520903283.db2.gz	GIYIVKFUKDKPBD-BOICLFCTSA-N	0	0	488.631	3.718	50	30		JHEARN
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)NC(=O)C[C@@H]2c1ccc(OC)c(OC)c1	ZINC000014943869	521089177	/nfs/dbraw/zinc/08/91/77/521089177.db2.gz	BIAIUIVLHQMJOU-HLFMIMNKSA-N	0	0	455.532	3.559	50	30		JHEARN
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)NC(=O)C[C@@H]2c1cc(OC)ccc1OC	ZINC000001432350	521089482	/nfs/dbraw/zinc/08/94/82/521089482.db2.gz	AJYKHPDOGBUQEZ-MCFFVMPBSA-N	0	0	455.532	3.559	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OCC	ZINC000009177859	521232888	/nfs/dbraw/zinc/23/28/88/521232888.db2.gz	VWDHQFWFYSUEOR-NPJIAGGLSA-N	0	0	494.588	3.628	50	30		JHEARN
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(F)cc2)c1C	ZINC000009160750	521360894	/nfs/dbraw/zinc/36/08/94/521360894.db2.gz	XOJGFDICABVXEC-QFIPXVFZSA-N	0	0	494.523	3.812	50	30		JHEARN
CCOC(=O)c1ccc(/N=C2\S/C(=C/C(=O)OC)C(=O)N2Cc2ccc(OC)c(OC)c2)cc1	ZINC000009850940	521463323	/nfs/dbraw/zinc/46/33/23/521463323.db2.gz	LHHYQILPZDHBBC-CFPRZNBBSA-N	0	0	484.530	3.701	50	30		JHEARN
CCOC(=O)c1ccc(/N=C2\S/C(=C/C(=O)OC)C(=O)N2CCc2ccc(OC)cc2)cc1	ZINC000009846284	521463634	/nfs/dbraw/zinc/46/36/34/521463634.db2.gz	VZDVPROJZFKAFR-KJPCCVEBSA-N	0	0	468.531	3.734	50	30		JHEARN
CCCN1C(=O)[C@@](O)(CC(=O)C=Cc2ccc3c(c2)OCO3)c2cc(Br)ccc21	ZINC000010059114	521701064	/nfs/dbraw/zinc/70/10/64/521701064.db2.gz	FPPGRUWQNWHUSA-XRRIUQSZSA-N	0	0	458.308	3.795	50	30		JHEARN
COc1cc(/C=C/C(=O)c2ccc(N(C)C)cc2)cc(Br)c1OCC(=O)N(C)C	ZINC000016391910	521938108	/nfs/dbraw/zinc/93/81/08/521938108.db2.gz	PMGFULOHYGTFPG-IZZDOVSWSA-N	0	0	461.356	3.887	50	30		JHEARN
COC(=O)c1ccc(/C=N/n2c(N)c(C(=O)NCCC(C)C)c3nc4ccccc4nc32)cc1	ZINC000002409525	521940490	/nfs/dbraw/zinc/94/04/90/521940490.db2.gz	WAZWRZXEQQHSOW-CCVNUDIWSA-N	0	0	458.522	3.611	50	30		JHEARN
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)cc1	ZINC000009357509	522171563	/nfs/dbraw/zinc/17/15/63/522171563.db2.gz	QTEBVIYJGKZROL-QFIPXVFZSA-N	0	0	475.453	3.616	50	30		JHEARN
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1	ZINC000009239851	522172660	/nfs/dbraw/zinc/17/26/60/522172660.db2.gz	NTWHNPFNUWAAES-QUCCMNQESA-N	0	0	455.894	3.884	50	30		JHEARN
CN(CCC#N)C(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1S2(=O)=O	ZINC000020243156	522670984	/nfs/dbraw/zinc/67/09/84/522670984.db2.gz	CGHBSJUXPJEFQS-UHFFFAOYSA-N	0	0	477.517	3.805	50	30		JHEARN
COc1cc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccco2)ccc1O	ZINC000009354319	522920238	/nfs/dbraw/zinc/92/02/38/522920238.db2.gz	CLSVPYFVJNJMBU-HXUWFJFHSA-N	0	0	450.403	3.681	50	30		JHEARN
COc1cc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccc(N(C)C)cc3)C2)cc(OC)c1OC	ZINC000018198252	522920976	/nfs/dbraw/zinc/92/09/76/522920976.db2.gz	SOVFBTIZRNXPSW-FYSMJZIKSA-N	0	0	475.549	3.786	50	30		JHEARN
COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC	ZINC000013551844	522954702	/nfs/dbraw/zinc/95/47/02/522954702.db2.gz	DQQISZOLMWDDDG-QFIPXVFZSA-N	0	0	477.517	3.578	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC(C)C)cc2)cc1	ZINC000009271234	523373879	/nfs/dbraw/zinc/37/38/79/523373879.db2.gz	IGUHMCSUWYYFSO-IUKMQXEJSA-N	0	0	494.588	3.626	50	30		JHEARN
COCCCn1c(S[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)nc2cc(Cl)ccc2c1=O	ZINC000014248823	523501285	/nfs/dbraw/zinc/50/12/85/523501285.db2.gz	RFYFPLQMZQHOPZ-QKKBWIMNSA-N	0	0	450.992	3.621	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)cc2)cc1C	ZINC000009086325	523552838	/nfs/dbraw/zinc/55/28/38/523552838.db2.gz	JZSCUQHRSCAMHF-DEOSSOPVSA-N	0	0	464.562	3.613	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2Cl)cc1	ZINC000009123713	523558687	/nfs/dbraw/zinc/55/86/87/523558687.db2.gz	KQDODEOLOHTTIK-OAQYLSRUSA-N	0	0	491.371	3.913	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cccc([N+](=O)[O-])c1	ZINC000001460070	523666803	/nfs/dbraw/zinc/66/68/03/523666803.db2.gz	LHBZELCOCGQSJR-XFPJRNFQSA-N	0	0	468.506	3.694	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1coc2ccccc2c1=O	ZINC000020352123	523667408	/nfs/dbraw/zinc/66/74/08/523667408.db2.gz	KTOQZVRPWGJLAR-ZGFCVWDJSA-N	0	0	491.540	3.892	50	30		JHEARN
CN1C(=O)C[C@@H](C(=O)NCCc2ccccc2)S/C1=N\c1ccc(I)cc1	ZINC000009057137	523697086	/nfs/dbraw/zinc/69/70/86/523697086.db2.gz	BXKHQOWNVJUGHE-DVCONVQISA-N	0	0	493.370	3.602	50	30		JHEARN
COc1ccc(C(=O)[C@H]2C(c3ccccc3OCC#N)=NO[C@]23c2ccccc2NC3=O)cc1	ZINC000009409568	523778011	/nfs/dbraw/zinc/77/80/11/523778011.db2.gz	ICKJCDGAPQAZLY-ATIYNZHBSA-N	0	0	453.454	3.679	50	30		JHEARN
COCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(C(F)(F)F)c2)CC1	ZINC000009380317	523971547	/nfs/dbraw/zinc/97/15/47/523971547.db2.gz	ZLWPRFGBWWBGFJ-LJQANCHMSA-N	0	0	499.493	3.772	50	30		JHEARN
COc1ccc(CNC(=O)c2c(N)n(/N=C/c3cccc(OC)c3)c3nc4ccccc4nc32)cc1	ZINC000002256546	524065310	/nfs/dbraw/zinc/06/53/10/524065310.db2.gz	YCAIYBYVFCMOAR-OKCVXOCRSA-N	0	0	480.528	3.996	50	30		JHEARN
Cc1ccc(C)c(S(=O)(=O)Oc2ccccc2C(=O)OCC(=O)N(C)C2(C#N)CCCCC2)c1	ZINC000009283910	524196406	/nfs/dbraw/zinc/19/64/06/524196406.db2.gz	DHPUHHIMUFVKKQ-UHFFFAOYSA-N	0	0	484.574	3.913	50	30		JHEARN
COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cc(OC)c(OC)c(OC)c2)c1	ZINC000009560087	524911883	/nfs/dbraw/zinc/91/18/83/524911883.db2.gz	DAQXYBUOSPNISM-RDTXWAMCSA-N	0	0	467.518	3.734	50	30		JHEARN
Cc1ccc(N2C(=O)C[C@H](C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)[C@H]2c2cccs2)cc1	ZINC000009539256	524921701	/nfs/dbraw/zinc/92/17/01/524921701.db2.gz	XQFMLKRJSGLCQF-OEOAZWSVSA-N	0	0	453.564	3.748	50	30		JHEARN
COc1ccc(S(=O)(=O)N/N=C(/C)c2cccc(NC(=O)c3ccc(C)o3)c2)c(OC)c1	ZINC000020572528	525015161	/nfs/dbraw/zinc/01/51/61/525015161.db2.gz	FLCIKOKVZMCFIR-IWIPYMOSSA-N	0	0	457.508	3.560	50	30		JHEARN
COc1ccc(S(=O)(=O)N/N=C(/C)c2ccc(NC(=O)c3ccc(C)cc3)cc2)c(OC)c1	ZINC000020568930	525016512	/nfs/dbraw/zinc/01/65/12/525016512.db2.gz	JIUMQJOWLNDVJG-ONUIUJJFSA-N	0	0	467.547	3.967	50	30		JHEARN
C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(C#N)c(Cl)c3)cc2)C1	ZINC000013149602	525213236	/nfs/dbraw/zinc/21/32/36/525213236.db2.gz	PRGZKUJDMWKHQI-HZPDHXFCSA-N	0	0	489.981	3.674	50	30		JHEARN
COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2ccnc2)c(OC)c1	ZINC000009241617	525218259	/nfs/dbraw/zinc/21/82/59/525218259.db2.gz	BGUGBIQIHKXLRC-HSZRJFAPSA-N	0	0	461.518	3.877	50	30		JHEARN
Cc1ccccc1N1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)NC3(C#N)CCCCC3)cc2C1=O	ZINC000011224989	525220777	/nfs/dbraw/zinc/22/07/77/525220777.db2.gz	XUSNHOSPOLIHLX-KRWDZBQOSA-N	0	0	459.502	3.684	50	30		JHEARN
COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1OC	ZINC000035980694	525222817	/nfs/dbraw/zinc/22/28/17/525222817.db2.gz	IHDHXQDUWUNWQL-YOQPTCTGSA-N	0	0	479.529	3.785	50	30		JHEARN
COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3sc(=CC(C)=Cc4ccccc4)c(=O)n32)c(OC)c1	ZINC000015800035	525223413	/nfs/dbraw/zinc/22/34/13/525223413.db2.gz	YBPKNAIVPYYBGN-BZRFVZDQSA-N	0	0	474.582	3.897	50	30		JHEARN
Cc1ccc(NS(=O)(=O)c2ccc(C(=O)OCC(=O)N(CCC#N)c3ccccc3)cc2)cc1	ZINC000010734971	525300068	/nfs/dbraw/zinc/30/00/68/525300068.db2.gz	QZVUUEVTBJYLAA-UHFFFAOYSA-N	0	0	477.542	3.900	50	30		JHEARN
Cc1cc(OCC(C)C)ccc1C(=O)C1C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(O)cc1	ZINC000009354261	525369572	/nfs/dbraw/zinc/36/95/72/525369572.db2.gz	JDPMNGZSUMFFJK-RUZDIDTESA-N	0	0	494.588	3.646	50	30		JHEARN
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4cccc(Cl)c4)n(Cc4ccco4)c3nc12	ZINC000009190715	525457882	/nfs/dbraw/zinc/45/78/82/525457882.db2.gz	NKTILEKCIWTNAK-QUPMIFSKSA-N	0	0	469.888	3.865	50	30		JHEARN
COc1ccc2[nH]c3c(ncn(/N=C/c4ccc(OC)c(COc5ccccn5)c4)c3=O)c2c1	ZINC000009185723	525486347	/nfs/dbraw/zinc/48/63/47/525486347.db2.gz	IOGUVOJORIRVDU-XODNFHPESA-N	0	0	455.474	3.751	50	30		JHEARN
Cc1c(C#N)c(=O)n(C)c(N2CCCCC2)c1/C=C1\SC(=S)N(Cc2ccco2)C1=O	ZINC000002255071	525531202	/nfs/dbraw/zinc/53/12/02/525531202.db2.gz	YUFVPQZDFSOJRA-WQRHYEAKSA-N	0	0	454.577	3.550	50	30		JHEARN
COc1ccc2ccccc2c1[C@H]1C(C(C)=O)=C(C)N=c2sc(=Cc3ccccc3)c(=O)n21	ZINC000012416526	525652535	/nfs/dbraw/zinc/65/25/35/525652535.db2.gz	YZEGNBRYOHPXDJ-BQKWAYIGSA-N	0	0	454.551	3.986	50	30		JHEARN
Cc1c(C)n(C2CCCC2)c(NC(=O)CSc2nnc(COc3ccccc3F)n2N)c1C#N	ZINC000012474628	525681406	/nfs/dbraw/zinc/68/14/06/525681406.db2.gz	QGEGXCYAGOLNPL-UHFFFAOYSA-N	0	0	483.573	3.846	50	30		JHEARN
Cc1c(C)n(C2CCCC2)c(NC(=O)COC(=O)C2CCN(C(=O)C(C)(C)C)CC2)c1C#N	ZINC000012479268	525681833	/nfs/dbraw/zinc/68/18/33/525681833.db2.gz	YYVDYLHOIGBXCN-UHFFFAOYSA-N	0	0	456.587	3.858	50	30		JHEARN
COc1cccc(/C=N/n2c(N)c(C(=O)NC3CCCC3)c3nc4ccccc4nc32)c1OC	ZINC000009424571	525775820	/nfs/dbraw/zinc/77/58/20/525775820.db2.gz	RQWKWVXGZCFPFX-MZJWZYIUSA-N	0	0	458.522	3.739	50	30		JHEARN
Cc1ccc(C(=O)C2=C(O)C(=O)N([C@@H]3CCS(=O)(=O)C3)[C@H]2c2ccc(C(C)C)cc2)cc1	ZINC000011913763	526028596	/nfs/dbraw/zinc/02/85/96/526028596.db2.gz	CEKXSUNKOOOTMI-IRLDBZIGSA-N	0	0	453.560	3.884	50	30		JHEARN
Cc1cc(C(=O)Cn2c(=O)c(C#N)c3n(c2=O)CCC3)c(C)n1C(c1ccccc1)c1ccccc1	ZINC000008727648	526215231	/nfs/dbraw/zinc/21/52/31/526215231.db2.gz	KURGFLCBMUHACJ-UHFFFAOYSA-N	0	0	478.552	3.767	50	30		JHEARN
Fc1c(F)c(F)c(C=NN=c2nc(N3CCCCC3)[nH]c(N3CCCCC3)n2)c(F)c1F	ZINC000006073451	526291977	/nfs/dbraw/zinc/29/19/77/526291977.db2.gz	ROFOZHOVXXFZOG-KBKYJPHKSA-N	0	0	455.435	3.994	50	30		JHEARN
O=C(CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1)NC[C@H]1CCCO1	ZINC000021722552	526383383	/nfs/dbraw/zinc/38/33/83/526383383.db2.gz	DZELWZFTFCAUGD-QUGAMOGWSA-N	0	0	463.534	3.862	50	30		JHEARN
O=C(CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1)NC[C@H]1CCCO1	ZINC000021722555	526383724	/nfs/dbraw/zinc/38/37/24/526383724.db2.gz	DZELWZFTFCAUGD-WGDIFIGCSA-N	0	0	463.534	3.862	50	30		JHEARN
N#CC1(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Oc2ccc(F)cc2)CCCC1	ZINC000009222456	526432835	/nfs/dbraw/zinc/43/28/35/526432835.db2.gz	UFQGYFWEYIPNKM-UHFFFAOYSA-N	0	0	473.526	3.661	50	30		JHEARN
N#CC1(NC(=O)COC(=O)c2ccc3c(c2Cl)C(=O)c2ccccc2C3=O)CCCCC1	ZINC000009982467	526435194	/nfs/dbraw/zinc/43/51/94/526435194.db2.gz	KOEJOOAUNGOKIU-UHFFFAOYSA-N	0	0	450.878	3.615	50	30		JHEARN
N#CCCN(C(=O)CSc1nnc(NCc2ccccc2)s1)c1ccc2c(c1)OCCO2	ZINC000009584408	526452173	/nfs/dbraw/zinc/45/21/73/526452173.db2.gz	FILWECZHTHZMHJ-UHFFFAOYSA-N	0	0	467.576	3.960	50	30		JHEARN
O=C(CCN(/N=C/C=C/c1ccccc1)C1=NS(=O)(=O)c2ccccc21)NC1CCCCC1	ZINC000009850737	526473540	/nfs/dbraw/zinc/47/35/40/526473540.db2.gz	RQMINGNREZFKFC-MPRFVGHVSA-N	0	0	464.591	3.976	50	30		JHEARN
N=C(NOC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F)c1ccc(Cl)cc1	ZINC000008618112	526809967	/nfs/dbraw/zinc/80/99/67/526809967.db2.gz	SZFCJTZLVRJGHD-UHFFFAOYSA-N	0	0	453.764	3.930	50	30		JHEARN
O=C(COc1ccccc1)Nc1nc2cc(S(=O)(=O)N=C3CCCCCN3)ccc2s1	ZINC000013098962	526986861	/nfs/dbraw/zinc/98/68/61/526986861.db2.gz	HIOMNRRZOQJQIS-UHFFFAOYSA-N	0	0	458.565	3.565	50	30		JHEARN
Cn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(OC(=O)CC2=CC=CCC2)cc1	ZINC000009849970	527019991	/nfs/dbraw/zinc/01/99/91/527019991.db2.gz	IKTARLRFPVMYFA-JOCHJYFZSA-N	0	0	493.519	3.811	50	30		JHEARN
O=S(=O)(/N=C(/NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1)c1ccccc1	ZINC000006165684	527157743	/nfs/dbraw/zinc/15/77/43/527157743.db2.gz	UADYWFHFTFXFCF-UHFFFAOYSA-N	0	0	450.541	3.954	50	30		JHEARN
Nc1c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc2n1/N=C/c1cccnc1	ZINC000009215912	527435988	/nfs/dbraw/zinc/43/59/88/527435988.db2.gz	BPQBLKVZNOPGTF-LGJNPRDNSA-N	0	0	462.922	3.930	50	30		JHEARN
Cc1nn(-c2ccccc2)c(C)c1/C=C\C(=O)OCC(=O)N(CCC#N)c1ccc2c(c1)OCCO2	ZINC000033504012	527537128	/nfs/dbraw/zinc/53/71/28/527537128.db2.gz	GGXJYZCGASHRNV-BENRWUELSA-N	0	0	486.528	3.764	50	30		JHEARN
Cn1nc(COCc2ccc(F)cc2Cl)c2c1CCN(S(=O)(=O)c1ccc(C#N)cc1)C2	ZINC000033140453	527555950	/nfs/dbraw/zinc/55/59/50/527555950.db2.gz	NXXOAGRONVJYII-UHFFFAOYSA-N	0	0	474.945	3.548	50	30		JHEARN
O=C(C=Cc1ccccc1Cl)OCC(=O)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1	ZINC000015912828	527634946	/nfs/dbraw/zinc/63/49/46/527634946.db2.gz	OQSKIYYPUPVSKW-OUKQBFOZSA-N	0	0	489.981	3.786	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(N(C)C)cc1	ZINC000102531730	536539610	/nfs/dbraw/zinc/53/96/10/536539610.db2.gz	KCDYEEGQGZMELC-XTNNDJGYSA-N	0	0	450.535	3.534	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(F)cc2)cc1F	ZINC000102754558	536565186	/nfs/dbraw/zinc/56/51/86/536565186.db2.gz	SWOGMNWGBAVLBD-MRJHHRETSA-N	0	0	453.445	3.682	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2Cl)cc1	ZINC000102522853	536567746	/nfs/dbraw/zinc/56/77/46/536567746.db2.gz	NMVWJCAVOCVILY-MRJHHRETSA-N	0	0	491.371	3.756	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(C)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000102533682	536853070	/nfs/dbraw/zinc/85/30/70/536853070.db2.gz	GYJDKEFMRGIMLL-MRJHHRETSA-N	0	0	454.479	3.759	50	30		JHEARN
C=CCn1c(=O)c2c(nc1SCC(=O)NCc1ccc3c(c1)OCO3)sc1c2CCCC1	ZINC000000628139	553715687	/nfs/dbraw/zinc/71/56/87/553715687.db2.gz	BTLXLENGXKDHPJ-UHFFFAOYSA-N	0	0	469.588	3.660	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(O)c(OC)c1	ZINC000000781368	553779560	/nfs/dbraw/zinc/77/95/60/553779560.db2.gz	BXKXKYMYYIFCOU-NSYGIPOTSA-N	0	0	479.529	3.953	50	30		JHEARN
COc1ccc(C(C)=O)cc1N1C(=O)[C@@H]2[C@H](C1=O)C1(C=O)c3ccccc3C2c2ccccc21	ZINC000001061763	553903003	/nfs/dbraw/zinc/90/30/03/553903003.db2.gz	OQXZAKZEYXMRIW-QDBPJBAASA-N	0	0	451.478	3.648	50	30		JHEARN
O=C(c1ccc(Br)cc1)C1C(=O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1cccc(O)c1	ZINC000001118169	553910881	/nfs/dbraw/zinc/91/08/81/553910881.db2.gz	PFFMUFWRBFUBIU-PKOBYXMFSA-N	0	0	458.308	3.912	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(C(=O)OC)cc2)cc1	ZINC000001120260	553911153	/nfs/dbraw/zinc/91/11/53/553911153.db2.gz	IFGGGKUEXNODDI-IRLDBZIGSA-N	0	0	465.502	3.629	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(C(=O)OC)cc2)cc1	ZINC000001120275	553911271	/nfs/dbraw/zinc/91/12/71/553911271.db2.gz	IFGGGKUEXNODDI-RBBKRZOGSA-N	0	0	465.502	3.629	50	30		JHEARN
Cc1cccc(S(=O)(=O)c2c(N)n(/N=C/c3cccc(O)c3)c3nc4ccccc4nc32)c1	ZINC000001276760	553939670	/nfs/dbraw/zinc/93/96/70/553939670.db2.gz	OYZITLSLBLZZJC-VULFUBBASA-N	0	0	457.515	3.896	50	30		JHEARN
Cc1ccc(C)c(S(=O)(=O)c2c(N)n(/N=C/c3ccc(O)c(O)c3)c3nc4ccccc4nc32)c1	ZINC000001900618	554002302	/nfs/dbraw/zinc/00/23/02/554002302.db2.gz	SZESHDZTDKJIKO-UVHMKAGCSA-N	0	0	487.541	3.910	50	30		JHEARN
COc1ccc(C=NNC(=N)SCc2c(Br)c(=O)n(-c3ccccc3)n2C)cc1	ZINC000002182263	554080652	/nfs/dbraw/zinc/08/06/52/554080652.db2.gz	NNANHWGDTKOXKJ-UHFFFAOYSA-N	0	0	474.384	3.739	50	30		JHEARN
CCCCN1C(=O)[C@](NS(=O)(=O)c2ccc(C)cc2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O	ZINC000002399666	554184979	/nfs/dbraw/zinc/18/49/79/554184979.db2.gz	GECSYAASOYKXRN-NRFANRHFSA-N	0	0	472.529	3.860	50	30		JHEARN
CCOC(=O)C1=C(N)N(c2cccc([N+](=O)[O-])c2)C2=C(C(=O)CCC2)[C@H]1c1ccc(OC)cc1	ZINC000002573659	554236915	/nfs/dbraw/zinc/23/69/15/554236915.db2.gz	PJIVPMKEVZTHRY-OAQYLSRUSA-N	0	0	463.490	3.948	50	30		JHEARN
COc1cc(OC)cc(N2C(=O)Cc3c2[nH]c2nc(C)nc4nc(N5CCCC5)c(C#N)c3c42)c1	ZINC000002647470	554264740	/nfs/dbraw/zinc/26/47/40/554264740.db2.gz	ZGHXRCHSSULDHS-UHFFFAOYSA-N	0	0	469.505	3.524	50	30		JHEARN
CCN(C[C@@H](O)CON=C1c2ccccc2-c2ccccc21)S(=O)(=O)c1ccc(C)cc1	ZINC000002685762	554282783	/nfs/dbraw/zinc/28/27/83/554282783.db2.gz	IIHKPVHCYQCUFP-LJQANCHMSA-N	0	0	450.560	3.816	50	30		JHEARN
COC(=O)c1ccc(COc2ccc(/C=N/n3c(SC)nnc3C(F)F)cc2OC)o1	ZINC000002792238	554347743	/nfs/dbraw/zinc/34/77/43/554347743.db2.gz	MMXMHYFEUNQAEV-LSFURLLWSA-N	0	0	452.439	3.787	50	30		JHEARN
COc1ccc(/C=N/n2c(SC)nnc2C(F)F)cc1Cn1nc(C)c([N+](=O)[O-])c1C	ZINC000002793561	554349263	/nfs/dbraw/zinc/34/92/63/554349263.db2.gz	WNAPQRYJEOUDLK-ODCIPOBUSA-N	0	0	451.459	3.598	50	30		JHEARN
CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@@H]1c1ccccc1OCC	ZINC000006155970	554513078	/nfs/dbraw/zinc/51/30/78/554513078.db2.gz	QWTQUOPTWHYRDT-OFNKIYASSA-N	0	0	457.548	3.776	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccn1	ZINC000008416302	554578988	/nfs/dbraw/zinc/57/89/88/554578988.db2.gz	SHUOOULDQALPKB-VEXUSMLFSA-N	0	0	490.556	3.804	50	30		JHEARN
COc1ccc2ccccc2c1[C@@H]1C(C(C)=O)=C(C)N=c2sc(=Cc3cccc(O)c3)c(=O)n21	ZINC000008425863	554580690	/nfs/dbraw/zinc/58/06/90/554580690.db2.gz	XCPRMXDOFKHCJC-MLJBDGAYSA-N	0	0	470.550	3.692	50	30		JHEARN
COc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC	ZINC000008744118	554647258	/nfs/dbraw/zinc/64/72/58/554647258.db2.gz	OOWKMOOZJSLUKT-QFIPXVFZSA-N	0	0	495.507	3.717	50	30		JHEARN
COc1ccc2c(CCNC(=NC(=O)c3ccccc3N)Nc3nc(C)cc(C)n3)c[nH]c2c1	ZINC000008758435	554660236	/nfs/dbraw/zinc/66/02/36/554660236.db2.gz	LKJRXDYWRNVJPK-UHFFFAOYSA-N	0	0	457.538	3.606	50	30		JHEARN
C/C(=N\N=C1/NC(=O)C[C@@H](C(=O)Nc2ccc(F)cc2)S1)c1ccc(Br)s1	ZINC000008769909	554670228	/nfs/dbraw/zinc/67/02/28/554670228.db2.gz	ZGAHLMOFZSJPNJ-IKDHMPEHSA-N	0	0	469.361	3.990	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Cl)c2)cc1Cl	ZINC000008817798	554700932	/nfs/dbraw/zinc/70/09/32/554700932.db2.gz	MJXCMJUCFVBSMQ-NRFANRHFSA-N	0	0	491.371	3.913	50	30		JHEARN
N#CCCN(C(=O)COC(=O)COc1ccc(Cl)cc1Cl)c1ccc2c(c1)OCCO2	ZINC000008824787	554712133	/nfs/dbraw/zinc/71/21/33/554712133.db2.gz	ZKIQKKZGCMKMQO-UHFFFAOYSA-N	0	0	465.289	3.633	50	30		JHEARN
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)s1	ZINC000008827049	554716998	/nfs/dbraw/zinc/71/69/98/554716998.db2.gz	NVFANUXROGUGGC-NRFANRHFSA-N	0	0	469.607	3.794	50	30		JHEARN
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCCO2	ZINC000008827237	554717166	/nfs/dbraw/zinc/71/71/66/554717166.db2.gz	BLAURPVBZLRXFG-QFIPXVFZSA-N	0	0	473.441	3.540	50	30		JHEARN
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)cc1	ZINC000008838148	554739544	/nfs/dbraw/zinc/73/95/44/554739544.db2.gz	ZGRNGYXOGJNVNU-XMMPIXPASA-N	0	0	464.562	3.776	50	30		JHEARN
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)cc1	ZINC000008858436	554755215	/nfs/dbraw/zinc/75/52/15/554755215.db2.gz	WMKPFSFHUIVQPZ-QFIPXVFZSA-N	0	0	470.591	3.838	50	30		JHEARN
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1)c1cccc([N+](=O)[O-])c1	ZINC000008859224	554755601	/nfs/dbraw/zinc/75/56/01/554755601.db2.gz	PJZDSXTZZQUBLV-WOWGLZSGSA-N	0	0	485.465	3.529	50	30		JHEARN
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC)cc2)cc1	ZINC000008859843	554756315	/nfs/dbraw/zinc/75/63/15/554756315.db2.gz	KVIUBNMELUYZBH-RUZDIDTESA-N	0	0	494.588	3.785	50	30		JHEARN
O=C(c1ccco1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccc(Br)c1	ZINC000008905439	554799957	/nfs/dbraw/zinc/79/99/57/554799957.db2.gz	GSUDRZSQEPAZSH-GOSISDBHSA-N	0	0	456.296	3.907	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2F)c(C)c1	ZINC000008926682	554823659	/nfs/dbraw/zinc/82/36/59/554823659.db2.gz	SKSUAJXTEQQENE-RUZDIDTESA-N	0	0	494.563	4.000	50	30		JHEARN
COc1cc(C2=NO[C@@]3(c4ccccc4NC3=O)[C@H]2C(=O)c2ccccc2)ccc1OCC#N	ZINC000008994536	554854601	/nfs/dbraw/zinc/85/46/01/554854601.db2.gz	TZDIGRIEKDVVOB-GJZUVCINSA-N	0	0	453.454	3.679	50	30		JHEARN
CC(C)OCCCn1c2nc3ccccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1cccc(Cl)c1	ZINC000009185518	554957973	/nfs/dbraw/zinc/95/79/73/554957973.db2.gz	GKSXJSSYQQXJEJ-QUPMIFSKSA-N	0	0	475.936	3.730	50	30		JHEARN
Cc1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@H]2CCCO2)n1-c1ccccc1	ZINC000009205805	554974924	/nfs/dbraw/zinc/97/49/24/554974924.db2.gz	QPZYWACPWGHTPN-LJQANCHMSA-N	0	0	450.568	3.776	50	30		JHEARN
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1cccc(OCc2c(C)noc2C)c1	ZINC000009284022	555056388	/nfs/dbraw/zinc/05/63/88/555056388.db2.gz	URDDEKPVKNCKEO-UHFFFAOYSA-N	0	0	455.492	3.920	50	30		JHEARN
CCOc1ccc(NC(=O)/C(C#N)=c2/s/c(=C/c3ccc(C)cc3)c(=O)n2-c2ccccc2)cc1	ZINC000009292299	555067650	/nfs/dbraw/zinc/06/76/50/555067650.db2.gz	JIJIRLMAUUHXBL-QSFUWUNISA-N	0	0	481.577	3.748	50	30		JHEARN
Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)OCC(=O)Nc3ccccc3C#N)cc2)c1	ZINC000009335166	555102687	/nfs/dbraw/zinc/10/26/87/555102687.db2.gz	PTGWBNBMOSAFSH-UHFFFAOYSA-N	0	0	463.515	3.771	50	30		JHEARN
COc1ccccc1/C=c1/s/c(=C(\C#N)C(=O)Nc2ccc(C)c(C)c2)n(-c2ccccc2)c1=O	ZINC000009346151	555112761	/nfs/dbraw/zinc/11/27/61/555112761.db2.gz	OHMVEYSTHNSYQZ-QUTFRIDHSA-N	0	0	481.577	3.666	50	30		JHEARN
CCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccc(C)c([N+](=O)[O-])c1	ZINC000009455396	555225725	/nfs/dbraw/zinc/22/57/25/555225725.db2.gz	NPZDNARJMGIDMA-XAYXJRQQSA-N	0	0	470.489	3.587	50	30		JHEARN
Cc1c(C(=O)N(C)C)sc2c1c(=O)n(-c1ccccc1Cl)c(=O)n2Cc1ccccc1C#N	ZINC000009475061	555256963	/nfs/dbraw/zinc/25/69/63/555256963.db2.gz	DHPAKUUSBPLQIY-UHFFFAOYSA-N	0	0	478.961	3.798	50	30		JHEARN
C[C@@H]1CCc2c(C#N)c(NC(=O)CN3C(=O)N[C@]4(CCCc5sccc54)C3=O)sc2C1	ZINC000009494262	555278236	/nfs/dbraw/zinc/27/82/36/555278236.db2.gz	JNBAKLRKMHXKFP-IPQOISQHSA-N	0	0	454.577	3.528	50	30		JHEARN
CCCCn1c2ccc(S(N)(=O)=O)cc2nc1SCC(=O)Nc1ccc(C#N)c(Cl)c1	ZINC000009545851	555339110	/nfs/dbraw/zinc/33/91/10/555339110.db2.gz	VKHYLYPDGILJBA-UHFFFAOYSA-N	0	0	477.999	3.740	50	30		JHEARN
N#Cc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1Cl	ZINC000009665994	555377558	/nfs/dbraw/zinc/37/75/58/555377558.db2.gz	PBTCAJKZJVWMOL-UHFFFAOYSA-N	0	0	459.845	3.808	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)cc1C	ZINC000013427159	555400311	/nfs/dbraw/zinc/40/03/11/555400311.db2.gz	HVAOKSBLRWJPAD-VWLOTQADSA-N	0	0	476.573	3.860	50	30		JHEARN
COc1cc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccc(F)cc3)C2)cc(OC)c1OC	ZINC000013540685	555488963	/nfs/dbraw/zinc/48/89/63/555488963.db2.gz	GSOIVDFGTDSZOU-JLCFBVMHSA-N	0	0	450.470	3.859	50	30		JHEARN
COc1cc2c(cc1OC)/C(=C/C(=O)[C@@H](Cc1ccccc1)N1C(=O)c3ccccc3C1=O)NCC2	ZINC000013576408	555515235	/nfs/dbraw/zinc/51/52/35/555515235.db2.gz	FFOBPSIMKJYQNB-YLXJWSIRSA-N	0	0	482.536	3.667	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@H]1c1ccc(OC)c(OC)c1	ZINC000019858224	555519217	/nfs/dbraw/zinc/51/92/17/555519217.db2.gz	XPYGHKKHRUEJIE-KBJGYGKASA-N	0	0	497.569	3.699	50	30		JHEARN
COc1cc([C@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O	ZINC000019901255	555535314	/nfs/dbraw/zinc/53/53/14/555535314.db2.gz	UWCMWHPXVWYDPZ-FQEVSTJZSA-N	0	0	460.958	3.517	50	30		JHEARN
O=c1[nH]c(=O)n(-c2ccccc2F)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1ccccc1)N2	ZINC000019944676	555562775	/nfs/dbraw/zinc/56/27/75/555562775.db2.gz	CMTVLYXLKWNTKU-UHFFFAOYSA-N	0	0	472.320	3.857	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccnc2)c(OC)c1	ZINC000013691960	555586497	/nfs/dbraw/zinc/58/64/97/555586497.db2.gz	LSEJZTNOZXDBLJ-LJQANCHMSA-N	0	0	451.504	3.955	50	30		JHEARN
COc1cc(/C=C2\Oc3c(ccc4c3CN(C[C@H]3CCCO3)CO4)C2=O)cc(OC)c1OC	ZINC000013722034	555597827	/nfs/dbraw/zinc/59/78/27/555597827.db2.gz	UIGIOABCCPHSKN-PADWCVLASA-N	0	0	453.491	3.660	50	30		JHEARN
COc1cccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCn2ccnc2)c1OC	ZINC000013727666	555601616	/nfs/dbraw/zinc/60/16/16/555601616.db2.gz	DRBZTJOPCNYALK-IBGZPJMESA-N	0	0	482.562	3.642	50	30		JHEARN
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1)c1ccc(Cl)cc1Cl	ZINC000013731296	555603717	/nfs/dbraw/zinc/60/37/17/555603717.db2.gz	FZUWEENXYPMYOC-XUYQAASISA-N	0	0	469.415	3.947	50	30		JHEARN
COc1ccc(CCNC(=O)CSc2nc(N)c(C#N)c(-c3cccs3)c2C#N)cc1OC	ZINC000020057910	555621428	/nfs/dbraw/zinc/62/14/28/555621428.db2.gz	SDZVOXBOXQAODS-UHFFFAOYSA-N	0	0	479.587	3.604	50	30		JHEARN
CC1(C)CC2=C(C(=O)C1)[C@@](NC(=O)c1ccc(F)cc1)(C(F)(F)F)C(=O)N2C[C@@H]1CCCO1	ZINC000020069856	555627042	/nfs/dbraw/zinc/62/70/42/555627042.db2.gz	QWZIZBBIKPEFCG-NYHFZMIOSA-N	0	0	468.447	3.521	50	30		JHEARN
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N\S(=O)(=O)c1ccc(Cl)cc1	ZINC000013843671	555632672	/nfs/dbraw/zinc/63/26/72/555632672.db2.gz	OOCLIWRJCKTXOK-GOTYSUTNSA-N	0	0	493.994	3.552	50	30		JHEARN
COc1ccccc1[C@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1CCCN1CCOCC1	ZINC000020101045	555633743	/nfs/dbraw/zinc/63/37/43/555633743.db2.gz	FBHUPXVGOVSZSQ-QFIPXVFZSA-N	0	0	470.953	3.649	50	30		JHEARN
Cc1cc(N2CCOCC2)ccc1/C=C1/S/C(=N/c2ccc(N3CCOCC3)cc2)N(C)C1=O	ZINC000013881299	555639974	/nfs/dbraw/zinc/63/99/74/555639974.db2.gz	KKXOJXOUBHQKGU-CFEZCKOSSA-N	0	0	478.618	3.902	50	30		JHEARN
COc1ccccc1/N=C1\NC(=O)/C(=C/c2cc(I)c(O)c(OC)c2)S1	ZINC000013914252	555646076	/nfs/dbraw/zinc/64/60/76/555646076.db2.gz	VGENILPYEGLMRB-DHDCSXOGSA-N	0	0	482.299	3.906	50	30		JHEARN
C=CCn1c(SCC(=O)N2CCN(C(=O)C3CC3)CC2)nnc1-c1ccc(Cl)cc1Cl	ZINC000014083458	555682381	/nfs/dbraw/zinc/68/23/81/555682381.db2.gz	YPEOGYARICATJE-UHFFFAOYSA-N	0	0	480.421	3.611	50	30		JHEARN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OC	ZINC000020190901	555692147	/nfs/dbraw/zinc/69/21/47/555692147.db2.gz	JSMSICUBZAPARJ-UQIDSAAFSA-N	0	0	473.591	3.605	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2sc(C)c(CC)c2C(=O)OC)nnc1-c1ccccn1	ZINC000020191436	555692726	/nfs/dbraw/zinc/69/27/26/555692726.db2.gz	JYAMWDHWZTYEKF-UHFFFAOYSA-N	0	0	457.581	3.976	50	30		JHEARN
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000020233302	555724269	/nfs/dbraw/zinc/72/42/69/555724269.db2.gz	CQUCJIYOHGWOOZ-RUZDIDTESA-N	0	0	494.588	3.785	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1F	ZINC000020234119	555725601	/nfs/dbraw/zinc/72/56/01/555725601.db2.gz	WBFYOKXKGPWTGB-YFXJRYMSSA-N	0	0	479.504	3.768	50	30		JHEARN
Cc1c(C)n(-c2ccccc2)c(NC(=O)COC(=O)CCn2cnc3c(C)cccc3c2=O)c1C#N	ZINC000010913158	555747057	/nfs/dbraw/zinc/74/70/57/555747057.db2.gz	PWICIOGWEARWRZ-UHFFFAOYSA-N	0	0	483.528	3.556	50	30		JHEARN
C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1	ZINC000020264868	555747189	/nfs/dbraw/zinc/74/71/89/555747189.db2.gz	LWXDPJHFLUSJNY-HSZRJFAPSA-N	0	0	482.964	3.815	50	30		JHEARN
N#Cc1ccc(C2=NC(C(F)(F)F)(C(F)(F)F)c3c(=O)[nH]c(=O)n(-c4ccccc4)c3N2)cc1	ZINC000020328486	555774175	/nfs/dbraw/zinc/77/41/75/555774175.db2.gz	ULSRYPRYXMROGP-UHFFFAOYSA-N	0	0	479.340	3.590	50	30		JHEARN
COc1cc(/C=C2\SC(=O)N(CCNC(=O)c3ccc(C#N)cc3)C2=O)ccc1OC(F)F	ZINC000014999217	555843639	/nfs/dbraw/zinc/84/36/39/555843639.db2.gz	WOXBQOWRYSWSFU-WQRHYEAKSA-N	0	0	473.457	3.635	50	30		JHEARN
C=CCn1c(SCc2ccccc2C)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	ZINC000012764015	556109638	/nfs/dbraw/zinc/10/96/38/556109638.db2.gz	VLYJHWMZVAYLEK-UHFFFAOYSA-N	0	0	470.620	3.753	50	30		JHEARN
C=CCn1c(SCC(=O)NCC2(N3CCOCC3)CCCCC2)nc2sc(C)c(C)c2c1=O	ZINC000012796391	556113656	/nfs/dbraw/zinc/11/36/56/556113656.db2.gz	WDJBJTTVMKTIKY-UHFFFAOYSA-N	0	0	490.695	3.504	50	30		JHEARN
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)c1ccccc1	ZINC000012878205	556122475	/nfs/dbraw/zinc/12/24/75/556122475.db2.gz	XHRJCMVVIQIIGO-LZJRUEQQSA-N	0	0	466.574	3.646	50	30	biogenic	JHEARN
C=CCOc1cccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCN2CCOCC2)c1	ZINC000024147981	556124545	/nfs/dbraw/zinc/12/45/45/556124545.db2.gz	OISSTHKSSLVDRT-XMMPIXPASA-N	0	0	478.520	3.764	50	30		JHEARN
CCOC(=O)Cc1nnc(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)n1Cc1ccco1	ZINC000024176240	556125069	/nfs/dbraw/zinc/12/50/69/556125069.db2.gz	XQOZKCQZBGLOQN-AWEZNQCLSA-N	0	0	499.618	3.814	50	30		JHEARN
C=CCn1c(COc2ccccc2F)nnc1SCCC(=O)NC(=O)Nc1ccc2c(c1)OCO2	ZINC000025045727	556173644	/nfs/dbraw/zinc/17/36/44/556173644.db2.gz	RCYPXOLQBDMSHC-UHFFFAOYSA-N	0	0	499.524	3.741	50	30		JHEARN
CS/C(=N/S(=O)(=O)c1ccc(C)cc1)N1CCN(CCOc2ccc(Cl)cc2)CC1	ZINC000013028357	556221992	/nfs/dbraw/zinc/22/19/92/556221992.db2.gz	LIEQYGGMMJJYDQ-XTQSDGFTSA-N	0	0	468.044	3.753	50	30		JHEARN
Cc1ccc(S(=O)(=O)N/N=C(/C[C@@H]2C(=O)Oc3ccccc32)c2cccc([N+](=O)[O-])c2)cc1	ZINC000025573714	556222189	/nfs/dbraw/zinc/22/21/89/556222189.db2.gz	AJTFDLMYDCDHCX-QFNVGMEYSA-N	0	0	465.487	3.679	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1cccc(OC)c1OC	ZINC000017147335	556226329	/nfs/dbraw/zinc/22/63/29/556226329.db2.gz	IJFUGBLSFXUZRO-NRFANRHFSA-N	0	0	455.507	3.636	50	30		JHEARN
N#C/C(C(=O)Nc1ccc(Cl)cc1Cl)=c1\s/c(=C/c2cccnc2)c(=O)n1-c1ccccc1	ZINC000013043480	556249735	/nfs/dbraw/zinc/24/97/35/556249735.db2.gz	XXFJYNBJVWYXLY-PLWSMXIQSA-N	0	0	493.375	3.743	50	30		JHEARN
C=CCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2C[C@@H](C)C[C@H](C)C2)SC1=S	ZINC000026458705	556254158	/nfs/dbraw/zinc/25/41/58/556254158.db2.gz	XQMGFSJEASRBES-YDAJUHKJSA-N	0	0	454.621	3.872	50	30		JHEARN
COc1ccccc1-n1c(S[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)nnc1N1CCCCC1	ZINC000026614133	556258013	/nfs/dbraw/zinc/25/80/13/556258013.db2.gz	DPGHDDAKOZMKKO-GAJHUEQPSA-N	0	0	456.616	3.801	50	30		JHEARN
C[C@@H]1CN(c2oc(/C=C3/SC(=S)N(CCc4ccccc4)C3=O)nc2C#N)C[C@@H](C)O1	ZINC000027022921	556271637	/nfs/dbraw/zinc/27/16/37/556271637.db2.gz	YPVFASATRXVERZ-NUUDIBSWSA-N	0	0	454.577	3.604	50	30		JHEARN
O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1F	ZINC000018169158	556297569	/nfs/dbraw/zinc/29/75/69/556297569.db2.gz	IXDARFCLWSGHLM-HSZRJFAPSA-N	0	0	464.493	3.873	50	30		JHEARN
COc1ccc([C@@H]2C3=C(CCCC3=O)N=c3s/c(=C/c4ccc5ccncc5c4)c(=O)n32)cc1	ZINC000027570096	556297887	/nfs/dbraw/zinc/29/78/87/556297887.db2.gz	ACZTVDMMTATAKE-AQIZGWBQSA-N	0	0	467.550	3.525	50	30		JHEARN
O=c1[nH][nH]c2c1[C@@H](c1cc3c(cc1[N+](=O)[O-])OCO3)C1=C(C[C@H](c3cccs3)CC1=O)N2	ZINC000018196471	556303118	/nfs/dbraw/zinc/30/31/18/556303118.db2.gz	ZQWIOHIHFLJWLB-XYZCENFISA-N	0	0	452.448	3.772	50	30		JHEARN
CCOc1ccc([C@@H]2C3C(=O)C[C@H](c4ccc(OC)c(OC)c4)CC3=Nc3nc(N)nn32)cc1	ZINC000018198982	556306225	/nfs/dbraw/zinc/30/62/25/556306225.db2.gz	DZANNHDMSMNZPV-WAIKUNEKSA-N	0	0	461.522	3.692	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1)c1ccc(F)cc1	ZINC000013120458	556333187	/nfs/dbraw/zinc/33/31/87/556333187.db2.gz	XRORJBCOFPXTQD-OAQYLSRUSA-N	0	0	458.917	3.780	50	30		JHEARN
COCCCN1C(=O)/C(=C2\Sc3ccccc3N2C)S/C1=N\S(=O)(=O)c1ccccc1	ZINC000013129828	556354082	/nfs/dbraw/zinc/35/40/82/556354082.db2.gz	RDBNSFGSDYDTPL-UWCQJKMKSA-N	0	0	475.617	3.754	50	30		JHEARN
CCOC(=O)Cc1csc(NC(=NS(=O)(=O)c2ccc(F)cc2F)c2ccccc2)n1	ZINC000013125427	562961480	/nfs/dbraw/zinc/96/14/80/562961480.db2.gz	CRLJJNOFFVNMSN-UHFFFAOYSA-N	0	0	465.503	3.775	50	30		JHEARN
Cc1cccc(-c2nc(CC(=O)Nc3cccc(S(=O)(=O)N=C4CCCN4)c3)cs2)c1	ZINC000036386981	563129015	/nfs/dbraw/zinc/12/90/15/563129015.db2.gz	DOHRNHFZGPMKPN-UHFFFAOYSA-N	0	0	454.577	3.770	50	30		JHEARN
C=CCn1cc[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2cccc3nsnc32)c1	ZINC000055392760	569591697	/nfs/dbraw/zinc/59/16/97/569591697.db2.gz	BGWHAGVKLADAJU-UHFFFAOYSA-O	0	0	450.529	3.530	50	30		JHEARN
CCCn1cc(CNC(=NC(=O)c2ccc(NC(C)=O)cc2)Nc2cccc(OC)c2)c(C)n1	ZINC000032972820	569604420	/nfs/dbraw/zinc/60/44/20/569604420.db2.gz	MRZNTYHRNAAHHR-UHFFFAOYSA-N	0	0	462.554	3.967	50	30		JHEARN
CCCn1cc(CNC(=NC(=O)c2ccc(NC(C)=O)cc2)Nc2ccc3c(c2)OCCO3)c(C)n1	ZINC000032973097	569604685	/nfs/dbraw/zinc/60/46/85/569604685.db2.gz	PKQDCBJMULTSNP-UHFFFAOYSA-N	0	0	490.564	3.729	50	30		JHEARN
CCn1nc(C)c(CCNC(=NC(=O)c2ccc(OC)c(OC)c2)Nc2ccc(OC)cc2)c1C	ZINC000032973306	569604879	/nfs/dbraw/zinc/60/48/79/569604879.db2.gz	CKBDARZVJGJIAK-UHFFFAOYSA-N	0	0	479.581	3.986	50	30		JHEARN
N#Cc1ccccc1Sc1ccccc1C(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	ZINC000032983333	569606830	/nfs/dbraw/zinc/60/68/30/569606830.db2.gz	OSISISMSPHCPDH-QHCPKHFHSA-N	0	0	485.565	3.834	50	30		JHEARN
C=CCn1c(=O)c(N2CCC(NC(=O)Nc3ccccc3Br)CC2)nc2cccnc21	ZINC000064579441	569620243	/nfs/dbraw/zinc/62/02/43/569620243.db2.gz	TXCPIWCPLVWWDD-UHFFFAOYSA-N	0	0	483.370	3.531	50	30		JHEARN
C=CCN1C2=C(C(=O)N([C@@H](CC(C)C)C(=O)NC(C)C)C2)[C@H](c2ccccc2C(F)(F)F)NC1=O	ZINC000034791511	569660335	/nfs/dbraw/zinc/66/03/35/569660335.db2.gz	IMSPDCZKLAADIU-RXVVDRJESA-N	0	0	492.542	3.993	50	30		JHEARN
C=CCNC(=O)[C@@H](CC(C)C)N1CC2=C(C1=O)[C@H](c1ccccc1C(F)(F)F)NC(=O)N2CC=C	ZINC000034791582	569660340	/nfs/dbraw/zinc/66/03/40/569660340.db2.gz	XPBPMVUYPAHUKO-NQIIRXRSSA-N	0	0	490.526	3.771	50	30		JHEARN
O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1cccnc1Sc1ccccc1	ZINC000034887566	569668958	/nfs/dbraw/zinc/66/89/58/569668958.db2.gz	JQFKJVWCYFGLDM-UHFFFAOYSA-N	0	0	452.561	3.956	50	30		JHEARN
O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O	ZINC000035351270	569681624	/nfs/dbraw/zinc/68/16/24/569681624.db2.gz	PRZWKGSSDREIFB-HSZRJFAPSA-N	0	0	489.553	3.864	50	30		JHEARN
CCc1ccc(Oc2nc3ccccc3n3c2nn(CC(=O)Nc2cccc(C#N)c2)c3=O)cc1	ZINC000035424907	569693340	/nfs/dbraw/zinc/69/33/40/569693340.db2.gz	RQYCTOPMWXQCJC-UHFFFAOYSA-N	0	0	464.485	3.909	50	30		JHEARN
C#Cc1cccc(N(CC(=O)NC)C(=O)/C=C/c2c(C)nn(-c3ccc(F)cc3)c2Cl)c1	ZINC000072277057	569701583	/nfs/dbraw/zinc/70/15/83/569701583.db2.gz	WEYPEYXTQPHIGS-OUKQBFOZSA-N	0	0	450.901	3.747	50	30		JHEARN
N#Cc1cccc(NC(=O)CCn2c(=O)sc3cc(S(=O)(=O)N4CCCCCC4)ccc32)c1	ZINC000085653589	569714278	/nfs/dbraw/zinc/71/42/78/569714278.db2.gz	FKTUMBYYQIOEIF-UHFFFAOYSA-N	0	0	484.603	3.528	50	30		JHEARN
C#CCOc1ccc([C@H]2CC(=O)Nc3nc(SCc4cccc(C)c4)[nH]c(=O)c32)cc1OC	ZINC000086057113	569716995	/nfs/dbraw/zinc/71/69/95/569716995.db2.gz	QYICCHVWMHFYON-GOSISDBHSA-N	0	0	461.543	3.865	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(F)cc1	ZINC000095351789	569722637	/nfs/dbraw/zinc/72/26/37/569722637.db2.gz	LAWLMBBLGIKZDM-FQEVSTJZSA-N	0	0	450.426	3.599	50	30		JHEARN
Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc1	ZINC000095483300	569725148	/nfs/dbraw/zinc/72/51/48/569725148.db2.gz	MQUNNVUIRQJBKQ-HSZRJFAPSA-N	0	0	459.502	3.631	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccncc2)cc1Cl	ZINC000095948599	569731369	/nfs/dbraw/zinc/73/13/69/569731369.db2.gz	FUSVVWLSYADYAJ-NRFANRHFSA-N	0	0	466.925	3.999	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(F)cc2)cc1F	ZINC000096101598	569732732	/nfs/dbraw/zinc/73/27/32/569732732.db2.gz	BQKVTWUOAZBTPB-NRFANRHFSA-N	0	0	453.445	3.839	50	30		JHEARN
Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CN2CCN(Cc3nc4ccccc4s3)CC2)c1C#N	ZINC000096923352	569743770	/nfs/dbraw/zinc/74/37/70/569743770.db2.gz	QAWUBTYHRAZZIR-HXUWFJFHSA-N	0	0	492.649	3.522	50	30		JHEARN
CCOC(=O)[C@@](O)(c1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1)C(F)(F)F	ZINC000100228590	569755832	/nfs/dbraw/zinc/75/58/32/569755832.db2.gz	LFBSPNZSMTUBTK-KRWDZBQOSA-N	0	0	457.273	3.947	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1F	ZINC000100673373	569766593	/nfs/dbraw/zinc/76/65/93/569766593.db2.gz	WBFYOKXKGPWTGB-SXSPYAJSSA-N	0	0	479.504	3.768	50	30		JHEARN
CCOC(=O)c1cc(N=NC(C(=O)Nc2cccnc2)C(=O)c2ccccc2)cc(C(=O)OCC)c1	ZINC000100890178	569774362	/nfs/dbraw/zinc/77/43/62/569774362.db2.gz	XJWUYRGXDBHGIX-JBASAIQMSA-N	0	0	488.500	3.725	50	30		JHEARN
CCOc1ccc([C@@H]2[C@@H](C(=O)OC)C(=O)C(C(=O)OC)[C@H](c3ccc(C#N)cc3)C2(C#N)C#N)cc1	ZINC000100914959	569775644	/nfs/dbraw/zinc/77/56/44/569775644.db2.gz	MAIWVGLDMMNKHL-XPWALMASSA-N	0	0	485.496	3.646	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@H]2c1ccc(C)o1	ZINC000101251497	569788067	/nfs/dbraw/zinc/78/80/67/569788067.db2.gz	IAAXTLLNCKFQBI-OQHVVPOVSA-N	0	0	479.529	3.823	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1cc2c(cc1[N+](=O)[O-])OCO2	ZINC000101906548	569807751	/nfs/dbraw/zinc/80/77/51/569807751.db2.gz	IXVAVZCUSOQYEZ-VKFHIQHVSA-N	0	0	451.435	3.554	50	30		JHEARN
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000102930564	569828042	/nfs/dbraw/zinc/82/80/42/569828042.db2.gz	VDKIPHPWCUWMCR-ZHHPLPSFSA-N	0	0	484.980	3.883	50	30		JHEARN
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)cc1	ZINC000102932681	569828805	/nfs/dbraw/zinc/82/88/05/569828805.db2.gz	FXVHJHBLNHGXDM-MOBKVPTQSA-N	0	0	470.591	3.681	50	30		JHEARN
COc1cc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc(Br)cc2)cc(OC)c1OC	ZINC000046129494	569844835	/nfs/dbraw/zinc/84/48/35/569844835.db2.gz	FUHUFTXUWPSHHA-QGZVFWFLSA-N	0	0	492.370	3.852	50	30		JHEARN
Cc1c(/N=C2/c3ccccc3N(CN3CCc4ccccc4C3)C2=O)c(=O)n(-c2ccccc2)n1C	ZINC000104431163	569845762	/nfs/dbraw/zinc/84/57/62/569845762.db2.gz	GZAPMUZDOBIISJ-IKPAITLHSA-N	0	0	477.568	3.968	50	30		JHEARN
C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C[C@H](O)COCC(C)C	ZINC000105002899	569849302	/nfs/dbraw/zinc/84/93/02/569849302.db2.gz	DBJIBOFWADNLAH-XUZZJYLKSA-N	0	0	490.641	3.914	50	30		JHEARN
C=CCN1C(=O)[C@]2(SC1=S)[C@@H](c1ccco1)CN(C)[C@]21c2cc(Cl)ccc2N(C)C1=O	ZINC000106021871	569853734	/nfs/dbraw/zinc/85/37/34/569853734.db2.gz	ABRCIZNUNFFRMD-KBJGYGKASA-N	0	0	474.007	3.619	50	30		JHEARN
N#Cc1ccccc1N1CCN2c3ccc(C(F)(F)F)cc3C[C@@H](C(=O)NCC3CC3)[C@@H]2C1	ZINC000169679210	569869487	/nfs/dbraw/zinc/86/94/87/569869487.db2.gz	BLZZOEWHHYJHOC-OFNKIYASSA-N	0	0	454.496	3.971	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@@H]1c1cc(OC)ccc1OC	ZINC000217604884	569880485	/nfs/dbraw/zinc/88/04/85/569880485.db2.gz	AYEJPDFKNCGRBC-NPFVIJTESA-N	0	0	497.569	3.699	50	30		JHEARN
C=CCNC(=O)CCCCCN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@H]21	ZINC000217868410	569881936	/nfs/dbraw/zinc/88/19/36/569881936.db2.gz	JVLIPHWOXUBFBU-DEOSSOPVSA-N	0	0	463.534	3.681	50	30	biogenic	JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1cccc(O)c1	ZINC000239310450	570050775	/nfs/dbraw/zinc/05/07/75/570050775.db2.gz	ILGMGWYBJLCLAI-VQUVXCFPSA-N	0	0	453.535	3.881	50	30		JHEARN
O=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1CC(=O)N=C(NN=Cc2ccc3c(c2)OCO3)S1	ZINC000239339011	570051047	/nfs/dbraw/zinc/05/10/47/570051047.db2.gz	LOXNCPZHGLSJRC-MRXNPFEDSA-N	0	0	465.318	3.672	50	30		JHEARN
C=CCC[C@H](O)CN(CCOC)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1	ZINC000245279076	570061353	/nfs/dbraw/zinc/06/13/53/570061353.db2.gz	BRBIXWAJSZYFIA-XUZZJYLKSA-N	0	0	472.651	3.837	50	30		JHEARN
COCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)c1=NC(=O)/C=C\c1ccc(Cl)cc1	ZINC000252591315	570084040	/nfs/dbraw/zinc/08/40/40/570084040.db2.gz	AZFAPZOKWQLRPN-MBYLPCKDSA-N	0	0	487.947	3.660	50	30		JHEARN
CC(=O)N1c2ccccc2C(=NNc2ccc(C(=O)Nc3ccccc3C)cc2[N+](=O)[O-])C1=O	ZINC000252596280	570084528	/nfs/dbraw/zinc/08/45/28/570084528.db2.gz	CHXHQRYPWDSXAO-UHFFFAOYSA-N	0	0	457.446	3.865	50	30		JHEARN
COc1ccc(N2C(=O)C[C@@H](SC(=N)NN=C(C)C=Cc3ccc(N(C)C)cc3)C2=O)cc1	ZINC000252609826	570086055	/nfs/dbraw/zinc/08/60/55/570086055.db2.gz	HVPJMPGVPQDOKI-JBTIRSSRSA-N	0	0	465.579	3.740	50	30		JHEARN
CCN1C(=O)[C@H](CC(=O)Nc2ccccc2[N+](=O)[O-])SC1=Nc1ccc(OC)cc1OC	ZINC000252614649	570086366	/nfs/dbraw/zinc/08/63/66/570086366.db2.gz	JLIKGTJFKCARQN-SFHVURJKSA-N	0	0	458.496	3.592	50	30		JHEARN
Cc1ccc(S(=O)(=O)O[C@H]2[C@H]3OC4(CCCCC4)O[C@H]3O[C@H]2[C@@H]2COC3(CCCCC3)O2)cc1	ZINC000252633168	570089524	/nfs/dbraw/zinc/08/95/24/570089524.db2.gz	WAVQVKLUPFTZDO-LHGONGGSSA-N	0	0	494.606	3.945	50	30		JHEARN
CCOC(=O)c1ccc(N=C2S[C@@H](C(=O)Nc3cccc(OCC)c3)CC(=O)N2C)cc1	ZINC000252633871	570089642	/nfs/dbraw/zinc/08/96/42/570089642.db2.gz	WHVCYXHDPCWWHV-LJQANCHMSA-N	0	0	455.536	3.852	50	30		JHEARN
Cc1cccn2c(=O)c3cc(C#N)c(=NC(=O)c4ccccc4Cl)n(Cc4ccco4)c3nc12	ZINC000252666393	570090880	/nfs/dbraw/zinc/09/08/80/570090880.db2.gz	BIYLLHVYTDVZIQ-UHFFFAOYSA-N	0	0	469.888	3.865	50	30		JHEARN
CCOCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)c1=NC(=O)c1ccccc1Cl	ZINC000252675731	570093442	/nfs/dbraw/zinc/09/34/42/570093442.db2.gz	UWGZOWABQCAVBQ-UHFFFAOYSA-N	0	0	475.936	3.650	50	30		JHEARN
CCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)c1=NC(=O)c1ccc(OCC)cc1	ZINC000252676154	570093594	/nfs/dbraw/zinc/09/35/94/570093594.db2.gz	WDYHUPOPJJOXEZ-UHFFFAOYSA-N	0	0	455.518	3.769	50	30		JHEARN
COCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)c1=NC(=O)c1ccc(C(C)(C)C)cc1	ZINC000252677745	570094037	/nfs/dbraw/zinc/09/40/37/570094037.db2.gz	ZRQSSYZKKOBJBL-UHFFFAOYSA-N	0	0	469.545	3.514	50	30		JHEARN
C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)NCCc5c[nH]cn5)CC[C@@]43C)[C@H]1CC[C@H]2O	ZINC000252694332	570094692	/nfs/dbraw/zinc/09/46/92/570094692.db2.gz	JCZWRYDTPWMMKC-MFSXDZKJSA-N	0	0	454.615	3.765	50	30	biogenic	JHEARN
N#CC(C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)c1nc(-c2c(F)cccc2F)cs1	ZINC000253370331	570095308	/nfs/dbraw/zinc/09/53/08/570095308.db2.gz	PNGDHONVDLAFHF-WNJVKZLLSA-N	0	0	462.547	3.990	50	30		JHEARN
O=C(OC[C@@H]1C=C(OC(=O)c2ccccc2)C(=O)[C@H](OC(=O)c2ccccc2)O1)c1ccccc1	ZINC000001567723	194128063	/nfs/dbraw/zinc/12/80/63/194128063.db2.gz	NOKKFSNWQIZOKQ-IDISGSTGSA-N	0	0	472.449	3.735	50	30		JHEARN
Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)OCc3ccc(C#N)cc3)cc2)cc1	ZINC000003240822	194248321	/nfs/dbraw/zinc/24/83/21/194248321.db2.gz	BWJZYKQILRQFMQ-UHFFFAOYSA-N	0	0	450.516	3.814	50	30		JHEARN
N#Cc1c(NC(=O)COC(=O)c2cccc(I)c2)sc2c1CCCC2	ZINC000003290451	194266978	/nfs/dbraw/zinc/26/69/78/194266978.db2.gz	MDCNEWVLMXFGEA-UHFFFAOYSA-N	0	0	466.300	3.899	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)nnc1-c1ccccc1F	ZINC000003361585	194300738	/nfs/dbraw/zinc/30/07/38/194300738.db2.gz	UMCCXMXAWIIUMU-UHFFFAOYSA-N	0	0	457.556	3.650	50	30		JHEARN
COCCn1cc(C(=O)c2ccccc2OCC(=O)Nc2c(C)cc(C)cc2C)cc(C#N)c1=O	ZINC000003365920	194303234	/nfs/dbraw/zinc/30/32/34/194303234.db2.gz	MHIYKFWVEBKMGG-UHFFFAOYSA-N	0	0	473.529	3.540	50	30		JHEARN
COCCCn1cc(C(=O)c2ccccc2OCC(=O)Nc2ccc(F)c(Cl)c2)cc(C#N)c1=O	ZINC000003376987	194308063	/nfs/dbraw/zinc/30/80/63/194308063.db2.gz	ITBBURNDJAQJKK-UHFFFAOYSA-N	0	0	497.910	3.797	50	30		JHEARN
O=[N+]([O-])c1ccc(NC(=S)N/C(=N/S(=O)(=O)c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1	ZINC000004558579	194392244	/nfs/dbraw/zinc/39/22/44/194392244.db2.gz	QLJKJHMPQMHCDW-UHFFFAOYSA-N	0	0	485.503	3.625	50	30		JHEARN
N=C(NN=Cc1ccccc1[N+](=O)[O-])S[C@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1=O	ZINC000007001776	194436982	/nfs/dbraw/zinc/43/69/82/194436982.db2.gz	ZHHLCPAPEVZMAF-XYJSHWMKSA-N	0	0	466.306	3.616	50	30		JHEARN
COc1ccc(CCN2C(=O)/C(=C/c3nc(C#N)c(N4CCCCC4)o3)SC2=S)cc1OC	ZINC000009158281	194575036	/nfs/dbraw/zinc/57/50/36/194575036.db2.gz	IHOWSVUUTQRAEZ-UYRXBGFRSA-N	0	0	484.603	3.998	50	30		JHEARN
COCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccc(C(C)(C)C)cc1	ZINC000009222972	194608523	/nfs/dbraw/zinc/60/85/23/194608523.db2.gz	ZRQSSYZKKOBJBL-JJKYIXSRSA-N	0	0	469.545	3.514	50	30		JHEARN
CCOC(=O)C1=C(CSc2nc3ccccc3n2CCC#N)NC(=O)N[C@@H]1c1cccs1	ZINC000009630382	194826906	/nfs/dbraw/zinc/82/69/06/194826906.db2.gz	NHTNDIAUOKRFKE-LJQANCHMSA-N	0	0	467.576	3.975	50	30		JHEARN
C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)N3CCCN(Cc4ccc(C#N)cc4)CC3)cc2)C1	ZINC000009883196	195011490	/nfs/dbraw/zinc/01/14/90/195011490.db2.gz	LPKLSLANWOIVMQ-VXKWHMMOSA-N	0	0	494.661	3.573	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1C	ZINC000012615844	195054878	/nfs/dbraw/zinc/05/48/78/195054878.db2.gz	CXQHETMMCSKJMF-HSZRJFAPSA-N	0	0	484.980	3.958	50	30		JHEARN
C[C@@H](C#N)CSc1nnc(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1-c1ccccc1	ZINC000012640849	195070490	/nfs/dbraw/zinc/07/04/90/195070490.db2.gz	PUSMMAOLFODASC-KRWDZBQOSA-N	0	0	453.593	3.971	50	30		JHEARN
CCc1ccccc1/N=C1/S/C(=C/c2ccccc2OCC(=O)N2CCOCC2)C(=O)N1C	ZINC000012731610	195098774	/nfs/dbraw/zinc/09/87/74/195098774.db2.gz	BMHOXMKUSSKJLV-SFFUPWIKSA-N	0	0	465.575	3.720	50	30		JHEARN
Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CSc2n[nH]c(-c3ccc(C)cc3)n2)c1C#N	ZINC000012879794	195167596	/nfs/dbraw/zinc/16/75/96/195167596.db2.gz	DGIIBAPLKTZGGG-SFHVURJKSA-N	0	0	450.568	3.980	50	30		JHEARN
Cc1cc(C)n(CC(=O)Nc2cccc(C(=O)NCc3ccc(F)c(Cl)c3)c2)c(=O)c1C#N	ZINC000021354323	195297258	/nfs/dbraw/zinc/29/72/58/195297258.db2.gz	UNHCXNDTRUVKDT-UHFFFAOYSA-N	0	0	466.900	3.698	50	30		JHEARN
COc1ccc(NC(=O)Cn2c(C#N)c(NCc3ccccc3)n(Cc3ccccc3)c2=O)cc1	ZINC000058246848	195375099	/nfs/dbraw/zinc/37/50/99/195375099.db2.gz	SZNHHYUCWQRNQL-UHFFFAOYSA-N	0	0	467.529	3.829	50	30		JHEARN
C#CCNS(=O)(=O)c1cccc(C(=O)N2CCCC[C@@H]2c2ccc(C(F)(F)F)cc2)c1	ZINC000058312103	195377001	/nfs/dbraw/zinc/37/70/01/195377001.db2.gz	NBZVEOLRVOPVLN-HXUWFJFHSA-N	0	0	450.482	3.984	50	30		JHEARN
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/S(=O)(=O)c1cccs1	ZINC000096318687	130063785	/nfs/dbraw/zinc/06/37/85/130063785.db2.gz	CHUBZJSHZSFBHS-DCKJRJMFSA-N	0	0	469.997	3.605	50	30		JHEARN
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)c1C	ZINC000102485266	130139455	/nfs/dbraw/zinc/13/94/55/130139455.db2.gz	ZWYHHIQTXGDHKC-IAMBOQNYSA-N	0	0	459.502	3.825	50	30		JHEARN
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(OC)c2)cc1	ZINC000102494055	130148850	/nfs/dbraw/zinc/14/88/50/130148850.db2.gz	ZEGGJFQGZJZFCT-IUKMQXEJSA-N	0	0	494.588	3.628	50	30		JHEARN
CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000102515230	130168729	/nfs/dbraw/zinc/16/87/29/130168729.db2.gz	LUKUZVAHHWCKLS-NPJIAGGLSA-N	0	0	478.589	3.710	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC	ZINC000102531828	130185347	/nfs/dbraw/zinc/18/53/47/130185347.db2.gz	BCHLMQOXOJYPOI-SBXHHDGASA-N	0	0	491.544	3.811	50	30		JHEARN
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@]23c2ccccc2N(CCC)C3=O)cc1	ZINC000102557771	130206964	/nfs/dbraw/zinc/20/69/64/130206964.db2.gz	GGMKMHJNBANIIK-LYJWTBIJSA-N	0	0	492.572	3.844	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@H]2c2ccc(Cl)cc2Cl)cc1	ZINC000102563647	130211398	/nfs/dbraw/zinc/21/13/98/130211398.db2.gz	FSQWFCPMNKEDLO-NHFXJNLRSA-N	0	0	480.344	3.823	50	30		JHEARN
COC(=O)c1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2Cc2cccnc2)cc1	ZINC000102740299	130284700	/nfs/dbraw/zinc/28/47/00/130284700.db2.gz	HPWIMWCGCAYKLL-WOOAAIBNSA-N	0	0	463.515	3.563	50	30		JHEARN
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1	ZINC000102771154	130295948	/nfs/dbraw/zinc/29/59/48/130295948.db2.gz	ZVUYFBHLURVUES-CRJQIMHWSA-N	0	0	486.572	3.785	50	30		JHEARN
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1	ZINC000102799399	130308101	/nfs/dbraw/zinc/30/81/01/130308101.db2.gz	UUAHJFWYUQWONV-CEKHLOFYSA-N	0	0	455.894	3.727	50	30		JHEARN
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(Cl)cc2)c1C	ZINC000102926878	130398801	/nfs/dbraw/zinc/39/88/01/130398801.db2.gz	ZFAHIWXHNOERDF-PGVNHDJNSA-N	0	0	496.951	3.780	50	30		JHEARN
C#CCNS(=O)(=O)c1ccc(C(=O)NC[C@H](c2c[nH]c3ccccc32)c2ccc(OC)cc2)cc1	ZINC000040024637	518287972	/nfs/dbraw/zinc/28/79/72/518287972.db2.gz	YCNKMHBGVCQMRL-DEOSSOPVSA-N	0	0	487.581	3.650	50	30		JHEARN
C#CCOC[C@@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C1CC1	ZINC000036302154	518303773	/nfs/dbraw/zinc/30/37/73/518303773.db2.gz	FKCKRVKUSHSDCI-QHCPKHFHSA-N	0	0	461.562	3.957	50	30		JHEARN
C#CCOC[C@H](O)CN(CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1F	ZINC000036302700	518307963	/nfs/dbraw/zinc/30/79/63/518307963.db2.gz	BSQSXHIPFXZPHH-JOCHJYFZSA-N	0	0	499.558	3.964	50	30		JHEARN
C#CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3ccc(F)cc3)n2)cc1OC	ZINC000015670593	518329093	/nfs/dbraw/zinc/32/90/93/518329093.db2.gz	ZLKFOKQLDCXKQG-LJQANCHMSA-N	0	0	484.491	3.667	50	30		JHEARN
C#Cc1cccc(NC(=O)CN(C)C(=O)c2cc(C)nc3c2cnn3Cc2ccc(C)cc2)c1	ZINC000040146470	518362374	/nfs/dbraw/zinc/36/23/74/518362374.db2.gz	WPMBXFQRCALULA-UHFFFAOYSA-N	0	0	451.530	3.788	50	30		JHEARN
C=C(C)COc1ccc2c(C)c(CC(=O)N3CCN(c4ccc(OC)cc4)CC3)c(=O)oc2c1	ZINC000009340726	518615150	/nfs/dbraw/zinc/61/51/50/518615150.db2.gz	GXMLYZYCEGMTEB-UHFFFAOYSA-N	0	0	462.546	3.956	50	30		JHEARN
C=C(Cl)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCC1	ZINC000012779447	518650639	/nfs/dbraw/zinc/65/06/39/518650639.db2.gz	KQUGDBQDQQAEJU-UHFFFAOYSA-N	0	0	469.032	3.926	50	30		JHEARN
C=CCC(CC=C)(CNC(=O)C(=O)Nc1ccc(OC)cc1OC)c1ccc(OC)c(OC)c1	ZINC000009201483	518686628	/nfs/dbraw/zinc/68/66/28/518686628.db2.gz	HIEAFFWTOFJXER-UHFFFAOYSA-N	0	0	468.550	3.866	50	30		JHEARN
C=CCN(C(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1	ZINC000009613830	518734942	/nfs/dbraw/zinc/73/49/42/518734942.db2.gz	QPCLMUXBRQIWFC-HXUWFJFHSA-N	0	0	495.626	3.781	50	30		JHEARN
C=CCN(C(=O)c1nn(-c2ccccc2)nc1C)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1	ZINC000009465147	518741855	/nfs/dbraw/zinc/74/18/55/518741855.db2.gz	BHOCUTIUAUIEBH-UHFFFAOYSA-N	0	0	479.587	3.936	50	30		JHEARN
C=CCN(CC(=O)Nc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1)C(=O)C(C)C	ZINC000036013240	518756972	/nfs/dbraw/zinc/75/69/72/518756972.db2.gz	VEZJDBLNYWLXAN-UHFFFAOYSA-N	0	0	462.594	3.567	50	30		JHEARN
C=CCN(CC(=O)Nc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)cc1)C(=O)C(C)C	ZINC000036013529	518757738	/nfs/dbraw/zinc/75/77/38/518757738.db2.gz	MJEMAOQPLKPYFC-UHFFFAOYSA-N	0	0	481.572	3.789	50	30		JHEARN
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3cc4c(cc3s2)OCO4)cc1	ZINC000009832441	518773285	/nfs/dbraw/zinc/77/32/85/518773285.db2.gz	YXWQXOAGMFRBMO-UHFFFAOYSA-N	0	0	457.533	3.640	50	30		JHEARN
C=CCN(Cc1cnc(S(=O)(=O)Cc2ccc(C)cc2)n1CCOC)C(=O)c1ccccc1	ZINC000036042633	518791737	/nfs/dbraw/zinc/79/17/37/518791737.db2.gz	NNMGCTRELVJWCK-UHFFFAOYSA-N	0	0	467.591	3.640	50	30		JHEARN
C=CCN1C(=O)c2ccc(C(=O)N(Cc3ccccc3)Cc3nc4ccccc4c(=O)[nH]3)cc2C1=O	ZINC000014706960	518849862	/nfs/dbraw/zinc/84/98/62/518849862.db2.gz	HKKSLLKQIQKXLQ-UHFFFAOYSA-N	0	0	478.508	3.548	50	30		JHEARN
C=CCN1C2=C(C(=O)N([C@H](CC(C)C)C(=O)NCc3ccco3)C2)[C@H](c2ccc(C)cc2C)NC1=O	ZINC000035971446	518857090	/nfs/dbraw/zinc/85/70/90/518857090.db2.gz	JFSRQZTTYGVRLS-RDGATRHJSA-N	0	0	490.604	3.976	50	30		JHEARN
C=CCN1C2=C(C(=O)N([C@H](C(=O)NC3CC3)c3ccccc3)C2)[C@@H](c2ccc(Cl)cc2)NC1=O	ZINC000035968546	518857577	/nfs/dbraw/zinc/85/75/77/518857577.db2.gz	QMDLBWCATTXVAW-PKTZIBPZSA-N	0	0	476.964	3.709	50	30		JHEARN
C=CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(OCCC)cc1)=C(O)C(=O)N2CCCOC	ZINC000009210218	518878561	/nfs/dbraw/zinc/87/85/61/518878561.db2.gz	RZKIQNPQSCZRNY-MUUNZHRXSA-N	0	0	490.556	3.777	50	30		JHEARN
C=CCN1c2ccccc2[C@]2(c3c(oc4ccccc4c3=O)C(=O)N2CCCOC(C)C)C1=O	ZINC000009431959	518880838	/nfs/dbraw/zinc/88/08/38/518880838.db2.gz	BGAKCQUCZLKOFL-MHZLTWQESA-N	0	0	458.514	3.840	50	30		JHEARN
C=CCNC(=O)[C@@H](C)OC(=O)CCc1nc2cc(C(F)(F)F)ccc2n(Cc2ccccc2)c1=O	ZINC000016746735	518914051	/nfs/dbraw/zinc/91/40/51/518914051.db2.gz	PQLXLUXSOFVUII-MRXNPFEDSA-N	0	0	487.478	3.630	50	30		JHEARN
C=CCNC(=O)[C@H]1CCCN1C(=O)c1ccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1	ZINC000021712996	518929638	/nfs/dbraw/zinc/92/96/38/518929638.db2.gz	SHPULRGCIYKGRG-JOCHJYFZSA-N	0	0	469.607	3.692	50	30		JHEARN
C=CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N2CCOc3ccc(Cl)cc3C2)c1=O	ZINC000015068216	518945261	/nfs/dbraw/zinc/94/52/61/518945261.db2.gz	LQOVHGAPINTNKX-UHFFFAOYSA-N	0	0	477.948	3.501	50	30		JHEARN
C=CCOc1ccc(/C=C2/SC(N3CCN(c4ccccc4[N+](=O)[O-])CC3)=NC2=O)cc1	ZINC000009211014	519015160	/nfs/dbraw/zinc/01/51/60/519015160.db2.gz	MMGPUPJTFSOXOE-LTGZKZEYSA-N	0	0	450.520	3.952	50	30		JHEARN
C=CCOc1ccc(/C=C2\SC(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)=NC2=O)cc1	ZINC000009281223	519016529	/nfs/dbraw/zinc/01/65/29/519016529.db2.gz	JFJOGNURAHAAKT-PGMHBOJBSA-N	0	0	450.520	3.952	50	30		JHEARN
C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOC)[C@]23c2ccccc2N(CCC)C3=O)cc1C	ZINC000009557632	519023295	/nfs/dbraw/zinc/02/32/95/519023295.db2.gz	IIKQMIXLYBQJKX-MUUNZHRXSA-N	0	0	490.556	3.695	50	30		JHEARN
C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)cc1OC	ZINC000016742314	519049141	/nfs/dbraw/zinc/04/91/41/519049141.db2.gz	IFQKDXXZUQNUEZ-VWLOTQADSA-N	0	0	490.556	3.634	50	30		JHEARN
C=CCSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1cccc(Cl)c1	ZINC000009334603	519082614	/nfs/dbraw/zinc/08/26/14/519082614.db2.gz	UMVHNZKTFVBMNP-UHFFFAOYSA-N	0	0	477.011	3.887	50	30		JHEARN
C=CCn1c(C)nnc1SCC(=O)c1cc(C)n(-c2c(C)n(C)n(-c3ccccc3)c2=O)c1C	ZINC000009909399	519172612	/nfs/dbraw/zinc/17/26/12/519172612.db2.gz	YGGXFUUPMDLQPS-UHFFFAOYSA-N	0	0	476.606	3.953	50	30		JHEARN
C=CCn1c(CN(C[C@@H]2CCCO2)C(=O)c2ccccc2)cnc1S(=O)(=O)Cc1ccccc1	ZINC000036031256	519180959	/nfs/dbraw/zinc/18/09/59/519180959.db2.gz	RKNRQYAHNQVLBI-DEOSSOPVSA-N	0	0	479.602	3.864	50	30		JHEARN
C=CCn1c(SCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)nnc1C1CCCCC1	ZINC000009168024	519201332	/nfs/dbraw/zinc/20/13/32/519201332.db2.gz	CINNBBDVYCRYMI-FQEVSTJZSA-N	0	0	474.652	3.824	50	30		JHEARN
C=CCn1c(SCC(=O)NCCCN(C)c2ccccc2)nnc1-c1ccc(OC)cc1	ZINC000010247362	519206133	/nfs/dbraw/zinc/20/61/33/519206133.db2.gz	VIVGWJQHWDSBQP-UHFFFAOYSA-N	0	0	451.596	3.875	50	30		JHEARN
C=CCn1c(SCC(=O)N[C@@H](C)C(=O)NCCC)nc2scc(-c3ccc(C)cc3)c2c1=O	ZINC000011019426	519206994	/nfs/dbraw/zinc/20/69/94/519206994.db2.gz	JMTFHVBCFZRRTB-INIZCTEOSA-N	0	0	484.647	3.742	50	30		JHEARN
C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1	ZINC000009302495	519231574	/nfs/dbraw/zinc/23/15/74/519231574.db2.gz	SJNUVURVQHEBMT-KRWDZBQOSA-N	0	0	480.590	3.876	50	30		JHEARN
C=CCn1c(SCc2coc(-c3cccc(Cl)c3)n2)nnc1[C@@H]1CCS(=O)(=O)C1	ZINC000028963990	519245879	/nfs/dbraw/zinc/24/58/79/519245879.db2.gz	NINBLJWGVKYZGK-CQSZACIVSA-N	0	0	450.973	3.967	50	30		JHEARN
C=CCn1c(S[C@H](C(=O)N2CCOCC2)c2ccccc2)nnc1-c1ccc(OC)cc1	ZINC000009049327	519255172	/nfs/dbraw/zinc/25/51/72/519255172.db2.gz	UVIIYHGPGINHCC-NRFANRHFSA-N	0	0	450.564	3.832	50	30		JHEARN
CC(=O)C1=C(c2ccccc2)NC(=O)N[C@@H]1c1ccccc1OCC(=O)NCc1ccccc1	ZINC000001122687	519370332	/nfs/dbraw/zinc/37/03/32/519370332.db2.gz	LSKBRULLQLQHQL-AREMUKBSSA-N	0	0	455.514	3.736	50	30		JHEARN
CC(=O)C1=C(OC(=O)COc2ccccc2)c2ccccc2S(=O)(=O)N1Cc1ccccc1	ZINC000021149289	519370932	/nfs/dbraw/zinc/37/09/32/519370932.db2.gz	BFKKFCRUIUEXLO-UHFFFAOYSA-N	0	0	463.511	3.771	50	30		JHEARN
CCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(C)c(F)c1)=C(O)C(=O)N2CCCOC	ZINC000009557157	519865659	/nfs/dbraw/zinc/86/56/59/519865659.db2.gz	PWMYOJFPEQQPSL-AREMUKBSSA-N	0	0	466.509	3.660	50	30		JHEARN
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(OC)c1OC	ZINC000002055175	519972607	/nfs/dbraw/zinc/97/26/07/519972607.db2.gz	MRZDWIUFWIVVFA-NRFANRHFSA-N	0	0	473.566	3.896	50	30		JHEARN
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OCC)c(OC)c1	ZINC000035898344	520212182	/nfs/dbraw/zinc/21/21/82/520212182.db2.gz	RSMDGKHZUFIEGY-ZFGLAFRWSA-N	0	0	471.550	3.660	50	30		JHEARN
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Cl)cc1	ZINC000020561311	520254370	/nfs/dbraw/zinc/25/43/70/520254370.db2.gz	JUULWXUDZUFCFW-UQIDSAAFSA-N	0	0	475.969	3.923	50	30		JHEARN
CC1(C)CC2=C(C(=O)C1)[C@@](NC(=O)c1ccncc1)(C(F)(F)F)C(=O)N2CCc1ccccc1	ZINC000012402186	520288779	/nfs/dbraw/zinc/28/87/79/520288779.db2.gz	QBYLYLIFQNYNJQ-DEOSSOPVSA-N	0	0	471.479	3.841	50	30		JHEARN
CCOC(=O)C1=C(Nc2ccc(OC)c(OC)c2)SC(=Cc2ccc(OC)cc2O)C1=O	ZINC000036301320	520533498	/nfs/dbraw/zinc/53/34/98/520533498.db2.gz	ASVZUZGVJKSVRA-VXLYETTFSA-N	0	0	457.504	3.962	50	30		JHEARN
CCO[C@H]1[C@H](NC(=O)CC)c2ccccc2C12CCN(C(=O)c1ccc(C#CC(C)(C)O)o1)CC2	ZINC000012217557	520589104	/nfs/dbraw/zinc/58/91/04/520589104.db2.gz	IWRXTMPDHWAKMH-RPBOFIJWSA-N	0	0	478.589	3.562	50	30		JHEARN
CCCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@]12c1cc(Br)ccc1NC2=O	ZINC000002483488	520703461	/nfs/dbraw/zinc/70/34/61/520703461.db2.gz	MGSFSLMRHVOZNK-QHCPKHFHSA-N	0	0	489.366	3.826	50	30		JHEARN
CCOC(=O)COc1ccc(CN=Nc2nc(C)cc(COC)c2C#N)cc1Br	ZINC000044835501	520799977	/nfs/dbraw/zinc/79/99/77/520799977.db2.gz	UUEVVROSNZLQLI-AUEPDCJTSA-N	0	0	461.316	3.559	50	30		JHEARN
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(O)c(OC)c2)cc1	ZINC000009361105	520860932	/nfs/dbraw/zinc/86/09/32/520860932.db2.gz	VSGSZULTTMIXAR-QFIPXVFZSA-N	0	0	455.507	3.804	50	30		JHEARN
CCCCOc1ccccc1[C@@H]1C(C(=O)OCCOC)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@H](C)C2	ZINC000004764883	520918044	/nfs/dbraw/zinc/91/80/44/520918044.db2.gz	JOAPYTHYJLHCID-XORNHQRDSA-N	0	0	485.577	3.668	50	30		JHEARN
CCOC(=O)N1CCc2c(C#N)c(NC(=O)CSc3nnc(-c4ccco4)o3)sc2C1	ZINC000008637013	520967942	/nfs/dbraw/zinc/96/79/42/520967942.db2.gz	KRGWGIAKKSNUCM-UHFFFAOYSA-N	0	0	459.509	3.508	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OCC	ZINC000009043885	521233932	/nfs/dbraw/zinc/23/39/32/521233932.db2.gz	PENCPUIDTKIESG-SBXHHDGASA-N	0	0	498.576	3.529	50	30		JHEARN
CCOc1ccc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000009076096	521265247	/nfs/dbraw/zinc/26/52/47/521265247.db2.gz	SGDUVRSVDCGJHA-BULTVDLSSA-N	0	0	476.573	3.786	50	30		JHEARN
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2)c1C	ZINC000009160163	521361323	/nfs/dbraw/zinc/36/13/23/521361323.db2.gz	LVVUUKPTMCCADF-JOCHJYFZSA-N	0	0	476.533	3.673	50	30		JHEARN
CCOc1ccccc1NC(=NC(=O)c1cc(OC)c(OC)c(OC)c1)NCc1c(C)nn(C)c1C	ZINC000032972706	521512651	/nfs/dbraw/zinc/51/26/51/521512651.db2.gz	RIDXJHDLLPEOJH-UHFFFAOYSA-N	0	0	495.580	3.860	50	30		JHEARN
CCCN1C(=O)[C@](O)(CC(=O)C=Cc2ccc3c(c2)OCO3)c2cc(Br)ccc21	ZINC000010059115	521701692	/nfs/dbraw/zinc/70/16/92/521701692.db2.gz	FPPGRUWQNWHUSA-PHUOZXCHSA-N	0	0	458.308	3.795	50	30		JHEARN
CCOCCC[NH+]=C(Nc1cccc(C(=O)[O-])c1)N1CCN(CCOc2ccc(Cl)cc2)CC1	ZINC000015786612	521705371	/nfs/dbraw/zinc/70/53/71/521705371.db2.gz	HURXNFSBPDXKIX-UHFFFAOYSA-N	0	0	489.016	3.739	50	30		JHEARN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1F	ZINC000035877299	521710007	/nfs/dbraw/zinc/71/00/07/521710007.db2.gz	NWPCABJYVZOIHJ-CFSSXQINSA-N	0	0	461.555	3.735	50	30		JHEARN
COC(=O)c1ccc(/C=N/n2c3ncn(-c4ccccc4)c(=O)c3c3nc4ccccc4nc32)cc1	ZINC000013811113	521939979	/nfs/dbraw/zinc/93/99/79/521939979.db2.gz	NVHGXBSEYDXJRG-WKULSOCRSA-N	0	0	474.480	3.952	50	30		JHEARN
COCCn1c(SCc2nc3ccccc3c(=O)n2CC#N)nc2sc3c(c2c1=O)CCCC3	ZINC000009120354	522071934	/nfs/dbraw/zinc/07/19/34/522071934.db2.gz	AUMKEQUASOYUOS-UHFFFAOYSA-N	0	0	493.614	3.509	50	30		JHEARN
COC(=O)c1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1	ZINC000000707985	522164319	/nfs/dbraw/zinc/16/43/19/522164319.db2.gz	PDLBCUJMFNJLLE-PGRDOPGGSA-N	0	0	453.535	3.799	50	30		JHEARN
CN(CC(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)Cc1ccc(C(C)(C)C)cc1	ZINC000016585235	522511173	/nfs/dbraw/zinc/51/11/73/522511173.db2.gz	MJBAGDLLQVFRHZ-UHFFFAOYSA-N	0	0	456.612	3.525	50	30		JHEARN
COc1cc([C@H]2CC(=O)N(Nc3cc(=O)[nH]nc3-c3ccccc3)C3=C2C(=O)CCC3)ccc1O	ZINC000012419055	522959226	/nfs/dbraw/zinc/95/92/26/522959226.db2.gz	NUSKOFBSLPMKHQ-QGZVFWFLSA-N	0	0	472.501	3.501	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(OC)c(OC)c1	ZINC000009086287	523280114	/nfs/dbraw/zinc/28/01/14/523280114.db2.gz	IZOBARCZGWPSJQ-QFIPXVFZSA-N	0	0	455.507	3.636	50	30		JHEARN
COc1ccc(C=CC(=O)Nc2ccc(S(=O)(=O)N=C3CCCCCN3)cc2)cc1OC	ZINC000030679098	523397078	/nfs/dbraw/zinc/39/70/78/523397078.db2.gz	QPHZRDJHULENOX-RIYZIHGNSA-N	0	0	457.552	3.607	50	30		JHEARN
COc1ccc(CN=Nc2nc(Nc3ccc(Cl)cc3)nc(N3CCOCC3)n2)cc1OC	ZINC000008398433	523449115	/nfs/dbraw/zinc/44/91/15/523449115.db2.gz	STPQWJXEIDYFSL-ZVHZXABRSA-N	0	0	469.933	3.568	50	30		JHEARN
COc1ccc(CN=Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3CCCC3)n2)cc1OC	ZINC000014921299	523449731	/nfs/dbraw/zinc/44/97/31/523449731.db2.gz	WTBWGVKZOAEONI-OEAKJJBVSA-N	0	0	464.486	3.587	50	30		JHEARN
COc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1Cl	ZINC000008859411	523560204	/nfs/dbraw/zinc/56/02/04/523560204.db2.gz	SLRHBNSYGSASAK-OAQYLSRUSA-N	0	0	491.371	3.913	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)c(OC)c2)cc1	ZINC000006136548	523561519	/nfs/dbraw/zinc/56/15/19/523561519.db2.gz	HLJUAHMALFPRMI-QHCPKHFHSA-N	0	0	460.486	3.886	50	30		JHEARN
COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(N(C)C)cc2)cc1OC	ZINC000016734255	523563681	/nfs/dbraw/zinc/56/36/81/523563681.db2.gz	FXSVKQOHZIFDTE-XMMPIXPASA-N	0	0	473.529	3.943	50	30		JHEARN
COc1ccc(C(=O)N2CCN(CC(=O)Nc3nnc(-c4ccccc4C)s3)CC2)cc1	ZINC000021704550	523646352	/nfs/dbraw/zinc/64/63/52/523646352.db2.gz	LLWNVOMIDKRWPV-UHFFFAOYSA-N	0	0	451.552	3.568	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@@H]2c1cccc(O)c1	ZINC000020561086	523666967	/nfs/dbraw/zinc/66/69/67/523666967.db2.gz	AXLIZRBSZDCPCF-LZGLPUDESA-N	0	0	491.540	3.627	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cccc(OC)c1OC	ZINC000020569564	523667200	/nfs/dbraw/zinc/66/72/00/523667200.db2.gz	LKZOHAKBVNADLA-XDCJIHQESA-N	0	0	483.561	3.803	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(OC)c(OC)c1	ZINC000020569531	523667607	/nfs/dbraw/zinc/66/76/07/523667607.db2.gz	UEPFSLPRCHOJRL-ZGFCVWDJSA-N	0	0	483.561	3.803	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1cccc(Cl)c1	ZINC000020561215	523667758	/nfs/dbraw/zinc/66/77/58/523667758.db2.gz	NXQNRSPFHZPXSQ-RFVSGWPVSA-N	0	0	475.969	3.921	50	30		JHEARN
CC[C@H](C#C[C@@H](CC)OS(=O)(=O)c1ccc(C)cc1)OS(=O)(=O)c1ccc(C)cc1	ZINC000003132636	523748433	/nfs/dbraw/zinc/74/84/33/523748433.db2.gz	OVBIBSDMEDIKRE-WOJBJXKFSA-N	0	0	450.578	3.975	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cccc(Br)c1	ZINC000009123632	523792804	/nfs/dbraw/zinc/79/28/04/523792804.db2.gz	PDEOGPWOWRLVDW-IBGZPJMESA-N	0	0	460.324	3.991	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccc(O)c(OC)c1	ZINC000009210241	523793620	/nfs/dbraw/zinc/79/36/20/523793620.db2.gz	XJELAKIOCSYHLC-QFIPXVFZSA-N	0	0	455.507	3.660	50	30		JHEARN
COc1ccc(C)cc1-n1nnnc1SCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1	ZINC000009467043	523799611	/nfs/dbraw/zinc/79/96/11/523799611.db2.gz	SCHSNAWCCGBHJE-UHFFFAOYSA-N	0	0	477.550	3.641	50	30		JHEARN
CCc1ccc(/N=C2/NC(=O)/C(=C/c3cc(Br)ccc3OCC(N)=O)S2)cc1	ZINC000009720922	523874991	/nfs/dbraw/zinc/87/49/91/523874991.db2.gz	FJESHNPKVYBWBH-YVLHZVERSA-N	0	0	460.353	3.767	50	30		JHEARN
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)cc1OC	ZINC000035898358	524007603	/nfs/dbraw/zinc/00/76/03/524007603.db2.gz	YPZRZQWNTSDCTL-NUGMEJGNSA-N	0	0	471.550	3.659	50	30		JHEARN
Cc1ccc(CN2c3ccsc3C(=O)C(=CNCc3ccc4c(c3)OCO4)S2(=O)=O)cc1	ZINC000020575699	524486589	/nfs/dbraw/zinc/48/65/89/524486589.db2.gz	LYWGIJNEBBWXAA-MTJSOVHGSA-N	0	0	468.556	3.949	50	30		JHEARN
Cc1ccc(CSc2nnc(-n3c4nc5ccc(C)cn5c(=O)c4cc(C#N)c3=O)s2)cc1	ZINC000008611537	524650042	/nfs/dbraw/zinc/65/00/42/524650042.db2.gz	YAPJBXSFNGDXLQ-UHFFFAOYSA-N	0	0	472.555	3.631	50	30		JHEARN
COc1ccccc1[C@@H]1C(C(=O)c2ccc(OCC(C)C)cc2)=C(O)C(=O)N1CCN1CCOCC1	ZINC000009160945	524747104	/nfs/dbraw/zinc/74/71/04/524747104.db2.gz	PCPFOVISUFKFNO-RUZDIDTESA-N	0	0	494.588	3.641	50	30		JHEARN
Cc1ccc(OCC(=O)OC2=C(C(=O)c3ccccc3)N(C)S(=O)(=O)c3ccccc32)cc1	ZINC000002361099	525398561	/nfs/dbraw/zinc/39/85/61/525398561.db2.gz	QDDQGVRJZCOPJW-UHFFFAOYSA-N	0	0	463.511	3.803	50	30		JHEARN
Cc1nc(SCC(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)[nH]c1Cc1ccccc1	ZINC000009492428	525413627	/nfs/dbraw/zinc/41/36/27/525413627.db2.gz	DCPTZUORIYQPCF-UHFFFAOYSA-N	0	0	483.619	3.510	50	30		JHEARN
C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1cccc(C#Cc2cccs2)c1	ZINC000012879217	525508366	/nfs/dbraw/zinc/50/83/66/525508366.db2.gz	CVSVUBMKKLJWJG-KRWDZBQOSA-N	0	0	482.583	3.615	50	30		JHEARN
COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cc(OC)ccc2OC)c1	ZINC000009461039	525782131	/nfs/dbraw/zinc/78/21/31/525782131.db2.gz	KLGCDHFDRYOLDB-OAQYLSRUSA-N	0	0	450.447	3.792	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccnc1)c1ccc(OCc2ccccc2)cc1	ZINC000009009531	526268018	/nfs/dbraw/zinc/26/80/18/526268018.db2.gz	YXICPUSVEPELOK-AREMUKBSSA-N	0	0	499.567	3.571	50	30		JHEARN
N#Cc1c(NC(=O)CCN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)sc2c1CCCCC2	ZINC000022799900	526527798	/nfs/dbraw/zinc/52/77/98/526527798.db2.gz	SNFURNZGOGCZCN-UHFFFAOYSA-N	0	0	483.613	3.613	50	30		JHEARN
O=C(CCc1nc(-c2cccs2)no1)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1	ZINC000022699854	526646185	/nfs/dbraw/zinc/64/61/85/526646185.db2.gz	GPOIDJPMAVYPHJ-UHFFFAOYSA-N	0	0	473.580	3.620	50	30		JHEARN
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(Oc3ccc(F)cc3)cc2)CC1	ZINC000016181433	526748321	/nfs/dbraw/zinc/74/83/21/526748321.db2.gz	VAMGJZSTMMPJGU-UHFFFAOYSA-N	0	0	465.506	3.636	50	30		JHEARN
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc3noc(-c4ccccc4)c3c2)CC1	ZINC000008736085	526748942	/nfs/dbraw/zinc/74/89/42/526748942.db2.gz	VRHLXMDGVUXHME-UHFFFAOYSA-N	0	0	472.526	3.513	50	30		JHEARN
O=C1CCCC2=C1[C@H](c1ccc(OC(F)F)cc1)c1c(=O)[nH]c(=O)n(Cc3ccccc3)c1N2	ZINC000009508453	526968068	/nfs/dbraw/zinc/96/80/68/526968068.db2.gz	VXXVBPYDXXNKMO-IBGZPJMESA-N	0	0	465.456	3.751	50	30		JHEARN
Cn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(OCc2ccccc2)cc1	ZINC000018143667	527021040	/nfs/dbraw/zinc/02/10/40/527021040.db2.gz	LXMAKPPMOAGGAY-NRFANRHFSA-N	0	0	463.493	3.818	50	30		JHEARN
Cc1nc2c(C)cccn2c1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@H]1c1cccc(Br)c1	ZINC000009008642	527092527	/nfs/dbraw/zinc/09/25/27/527092527.db2.gz	JPCBKVGIOUFQGK-FQEVSTJZSA-N	0	0	497.393	3.854	50	30		JHEARN
Cn1c2ccccc2nc1[C@H](C#N)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1	ZINC000009546047	527117170	/nfs/dbraw/zinc/11/71/70/527117170.db2.gz	VKADJJJZCAWQPH-HXUWFJFHSA-N	0	0	456.527	3.815	50	30		JHEARN
O=C1c2sccc2N(Cc2cccc(F)c2)S(=O)(=O)C1=CNCc1ccc2c(c1)OCO2	ZINC000020575881	527139382	/nfs/dbraw/zinc/13/93/82/527139382.db2.gz	XPXAWOYRJQFKSO-JAIQZWGSSA-N	0	0	472.519	3.780	50	30		JHEARN
CCOc1ccccc1[C@@H]1C(C(=O)c2ccc(OC)c(C)c2)=C(O)C(=O)N1CCCN1CCOCC1	ZINC000102926722	535545280	/nfs/dbraw/zinc/54/52/80/535545280.db2.gz	FIKOGAUVBIHJIR-NPJIAGGLSA-N	0	0	494.588	3.546	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1C	ZINC000102520205	536564194	/nfs/dbraw/zinc/56/41/94/536564194.db2.gz	IXAQRZNILVMBQL-AYWGPLOBSA-N	0	0	484.980	3.801	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Cl)c2)cc1Cl	ZINC000102542319	536567730	/nfs/dbraw/zinc/56/77/30/536567730.db2.gz	KIVJYMIFCNTYNH-MRJHHRETSA-N	0	0	491.371	3.756	50	30		JHEARN
COc1ccc(N2N[C@@H]3C=C(C)C(NC=c4c(C)c(C#N)c5nc6ccccc6n5c4=O)=C[C@H]3N2)cc1	ZINC000096190214	536713819	/nfs/dbraw/zinc/71/38/19/536713819.db2.gz	CDCRUNDMMQIWLE-JITSVESLSA-N	0	0	491.555	3.911	50	30		JHEARN
COc1cc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccco2)ccc1O	ZINC000102543051	536884729	/nfs/dbraw/zinc/88/47/29/536884729.db2.gz	COHGWGVKIVNHNN-NHFXJNLRSA-N	0	0	450.403	3.524	50	30		JHEARN
COc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC	ZINC000102697167	536884947	/nfs/dbraw/zinc/88/49/47/536884947.db2.gz	LXHDOSVPFDOSLF-MOBKVPTQSA-N	0	0	495.507	3.560	50	30		JHEARN
COc1cccc(/C=N/N2C(=O)c3ccc([N+](=O)[O-])cc3N[C@H]2c2cccc(OC)c2O)c1O	ZINC000000719164	553770968	/nfs/dbraw/zinc/77/09/68/553770968.db2.gz	KADDRDAFDBHMTL-XUHCNCODSA-N	0	0	464.434	3.624	50	30		JHEARN
COc1cc([C@H]2c3c(=O)[nH]c(=O)[nH]c3NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1	ZINC000000780349	553778826	/nfs/dbraw/zinc/77/88/26/553778826.db2.gz	GFVCXZLDOHXHHS-OAQYLSRUSA-N	0	0	473.529	3.851	50	30		JHEARN
CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(COCC(F)(F)F)c1	ZINC000000996287	553897902	/nfs/dbraw/zinc/89/79/02/553897902.db2.gz	KWGFBMFZNXEPSB-KRWDZBQOSA-N	0	0	455.429	3.628	50	30		JHEARN
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Br)o2)cc1	ZINC000001004058	553899222	/nfs/dbraw/zinc/89/92/22/553899222.db2.gz	BURPSSPMKYBRPU-UHFFFAOYSA-N	0	0	484.397	3.532	50	30		JHEARN
COc1cc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2cccnc2)cc(OC)c1OC	ZINC000001155486	553918727	/nfs/dbraw/zinc/91/87/27/553918727.db2.gz	RNWRAYHVIQIISP-NRFANRHFSA-N	0	0	464.474	3.787	50	30		JHEARN
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(I)cc1	ZINC000002069335	554021585	/nfs/dbraw/zinc/02/15/85/554021585.db2.gz	DSNTUUGGHFKHCO-LJQANCHMSA-N	0	0	481.330	3.839	50	30		JHEARN
C=CCN1CC(=O)N2[C@H](c3cccc(Br)c3)c3[nH]c4ccccc4c3C[C@H]2C1=O	ZINC000002159563	554074062	/nfs/dbraw/zinc/07/40/62/554074062.db2.gz	QZMATKHXFYOUTB-SIKLNZKXSA-N	0	0	450.336	3.801	50	30	biogenic	JHEARN
COC[C@H](C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(Cl)c2)CC1	ZINC000002336307	554153813	/nfs/dbraw/zinc/15/38/13/554153813.db2.gz	MOUOFZDYUCIFIY-PXNSSMCTSA-N	0	0	479.968	3.795	50	30		JHEARN
CCCN1c2nc3c(C)cccn3c(=O)c2C=C(C(=O)OCC)/C1=C/C(=O)c1ccc(OC)cc1	ZINC000002400567	554185510	/nfs/dbraw/zinc/18/55/10/554185510.db2.gz	WJYCWFSZVQLLDQ-JWGURIENSA-N	0	0	473.529	3.955	50	30		JHEARN
C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1	ZINC000002443075	554210752	/nfs/dbraw/zinc/21/07/52/554210752.db2.gz	WTWXCFGCAGPABW-UHFFFAOYSA-N	0	0	452.536	3.869	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc2c(c1)OCO2)c1ccc(Cl)cc1	ZINC000002501448	554229358	/nfs/dbraw/zinc/22/93/58/554229358.db2.gz	NHMDSPLTPGUCHX-NRFANRHFSA-N	0	0	465.893	3.934	50	30		JHEARN
COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OC(=O)/C=C/c1ccccc1	ZINC000002542655	554234121	/nfs/dbraw/zinc/23/41/21/554234121.db2.gz	GUDSXDHEVHCLPN-JWRZTOCMSA-N	0	0	450.516	3.935	50	30		JHEARN
CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3cc(OC)cc(OC)c3)o2)c(C#N)c1C	ZINC000002866490	554392031	/nfs/dbraw/zinc/39/20/31/554392031.db2.gz	JVURGSKIDLDNPE-UHFFFAOYSA-N	0	0	488.547	3.903	50	30		JHEARN
CC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)[C@]1(NC(=O)c1ccc(C(C)(C)C)cc1)C(F)(F)F	ZINC000002872191	554396619	/nfs/dbraw/zinc/39/66/19/554396619.db2.gz	PVFXMFCZRGUKQY-JPYJTQIMSA-N	0	0	466.500	3.899	50	30		JHEARN
CCOc1cc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)ccc1OC(C)=O	ZINC000005225812	554487648	/nfs/dbraw/zinc/48/76/48/554487648.db2.gz	ZPMCYQPDXGRAFB-HOYKHHGWSA-N	0	0	469.534	3.701	50	30	biogenic	JHEARN
C=CCn1c(Cc2csc(N)n2)nnc1SCC(=O)Nc1sc(C)c(C)c1C(=O)OCC	ZINC000006147786	554511151	/nfs/dbraw/zinc/51/11/51/554511151.db2.gz	JBECWJGOTRVKGJ-UHFFFAOYSA-N	0	0	492.652	3.679	50	30		JHEARN
C=CCn1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	ZINC000006168063	554514460	/nfs/dbraw/zinc/51/44/60/554514460.db2.gz	RJHIGQMYPMJXSO-OWXSRONMSA-N	0	0	483.593	3.939	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1	ZINC000008384559	554567607	/nfs/dbraw/zinc/56/76/07/554567607.db2.gz	IFXWCYQONDBFMU-DEOSSOPVSA-N	0	0	480.536	3.691	50	30		JHEARN
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1	ZINC000008779204	554676247	/nfs/dbraw/zinc/67/62/47/554676247.db2.gz	QCVYIQYSWYIUTQ-XMMPIXPASA-N	0	0	482.552	3.914	50	30		JHEARN
O=[N+]([O-])c1cc2c(cc1C=NN=c1nc3[nH]onc-3nc1Nc1ccc(Br)cc1)OCO2	ZINC000008809626	554688708	/nfs/dbraw/zinc/68/87/08/554688708.db2.gz	KEUBQZDQKAYNCH-IFRROFPPSA-N	0	0	499.241	3.602	50	30		JHEARN
CCOC(=O)C1=C(N)N(c2ccc([N+](=O)[O-])cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(O)c1	ZINC000008809754	554688966	/nfs/dbraw/zinc/68/89/66/554688966.db2.gz	DEVGEVUIZVZIPF-OAQYLSRUSA-N	0	0	479.489	3.653	50	30		JHEARN
COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cc(OC)ccc2OC)c1	ZINC000008817647	554700700	/nfs/dbraw/zinc/70/07/00/554700700.db2.gz	IGENABHHQPWGFQ-QHCPKHFHSA-N	0	0	460.486	3.886	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1OC	ZINC000008818382	554702107	/nfs/dbraw/zinc/70/21/07/554702107.db2.gz	DZVFHZURDIXRJK-QFIPXVFZSA-N	0	0	475.457	3.786	50	30		JHEARN
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC	ZINC000008836264	554736137	/nfs/dbraw/zinc/73/61/37/554736137.db2.gz	VTTFRRYCNJJGOT-DEOSSOPVSA-N	0	0	491.544	3.968	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(Cl)c2)cc1	ZINC000008858174	554755033	/nfs/dbraw/zinc/75/50/33/554755033.db2.gz	QDBNQWSZGAXKBX-HSZRJFAPSA-N	0	0	482.964	3.815	50	30		JHEARN
C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1	ZINC000008859331	554755780	/nfs/dbraw/zinc/75/57/80/554755780.db2.gz	XFASLUPVXVLSLD-RUZDIDTESA-N	0	0	492.572	3.561	50	30		JHEARN
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC)cc2)cc1	ZINC000008859844	554756363	/nfs/dbraw/zinc/75/63/63/554756363.db2.gz	KVIUBNMELUYZBH-VWLOTQADSA-N	0	0	494.588	3.785	50	30		JHEARN
CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000008893562	554782573	/nfs/dbraw/zinc/78/25/73/554782573.db2.gz	SQWMBUZXBZZGFH-NXLSWJSLSA-N	0	0	482.552	3.759	50	30		JHEARN
CCCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000008904385	554798743	/nfs/dbraw/zinc/79/87/43/554798743.db2.gz	BGDUFYGNDSWABZ-MOBKVPTQSA-N	0	0	470.591	3.681	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	ZINC000008926689	554824024	/nfs/dbraw/zinc/82/40/24/554824024.db2.gz	YBHOHFRAIDHAND-IBGZPJMESA-N	0	0	461.898	3.591	50	30		JHEARN
CC(C)OCCCNC(=O)c1c(N)n(/N=C/c2ccc(N(C)C)cc2)c2nc3ccccc3nc21	ZINC000008980313	554846555	/nfs/dbraw/zinc/84/65/55/554846555.db2.gz	WJNCHOGSWZWOQP-MUFRIFMGSA-N	0	0	473.581	3.660	50	30		JHEARN
O=C(/C=C1\NCCc2cc3c(cc21)OCCCO3)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O	ZINC000008995573	554856053	/nfs/dbraw/zinc/85/60/53/554856053.db2.gz	UWDXDLZFAYZROQ-IEUUHXEXSA-N	0	0	494.547	3.811	50	30		JHEARN
N#Cc1c(NC(=O)CN2CCN(c3ccccc3)CC2)sc2c1CCN(Cc1ccccc1)C2	ZINC000008995602	554856300	/nfs/dbraw/zinc/85/63/00/554856300.db2.gz	PSFJNBLDQOKSIE-UHFFFAOYSA-N	0	0	471.630	3.939	50	30		JHEARN
Cc1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@@H]2CCCO2)n1-c1ccccc1	ZINC000009205800	554974952	/nfs/dbraw/zinc/97/49/52/554974952.db2.gz	QPZYWACPWGHTPN-IBGZPJMESA-N	0	0	450.568	3.776	50	30		JHEARN
Cc1nc2sc3c(c2c(N2CCN(S(=O)(=O)c4ccccc4C#N)CC2)n1)CCCCC3	ZINC000009378038	555139753	/nfs/dbraw/zinc/13/97/53/555139753.db2.gz	UIUSTRPYUKAGAI-UHFFFAOYSA-N	0	0	467.620	3.651	50	30		JHEARN
Cn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2	ZINC000009426756	555191200	/nfs/dbraw/zinc/19/12/00/555191200.db2.gz	ZDFIKWHLSJLEJR-UHFFFAOYSA-N	0	0	484.582	3.678	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1	ZINC000009464135	555235631	/nfs/dbraw/zinc/23/56/31/555235631.db2.gz	RGYKMYBVUZNOTM-NRFANRHFSA-N	0	0	480.473	3.800	50	30		JHEARN
Cc1ccccc1-c1nnc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)s1	ZINC000013347322	555377673	/nfs/dbraw/zinc/37/76/73/555377673.db2.gz	APPVICHQNOEGNE-UHFFFAOYSA-N	0	0	498.055	3.823	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(F)cc1)c1ccc(Cl)cc1	ZINC000013426774	555399988	/nfs/dbraw/zinc/39/99/88/555399988.db2.gz	JQWRPJCZNCIMAL-OAQYLSRUSA-N	0	0	458.917	3.780	50	30		JHEARN
Cc1c(N2C(=O)CS/C2=N\N=C\c2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C	ZINC000013471575	555402412	/nfs/dbraw/zinc/40/24/12/555402412.db2.gz	WQXYSPHERHLLKM-VCASSKIBSA-N	0	0	484.379	3.717	50	30		JHEARN
CC(C)[C@@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)c2ccc(C#N)cc2)n1C	ZINC000009699209	555426104	/nfs/dbraw/zinc/42/61/04/555426104.db2.gz	NMKCLXHDVOIQBP-HXUWFJFHSA-N	0	0	451.527	3.928	50	30		JHEARN
C[C@H](Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)C(=O)Nc1cccc(C#N)c1	ZINC000009713984	555442025	/nfs/dbraw/zinc/44/20/25/555442025.db2.gz	NVLTWPRUOBPMER-INIZCTEOSA-N	0	0	478.530	3.569	50	30		JHEARN
CCOC(=O)c1c2c(sc1N1C(=O)C[C@@H](SC(=NC#N)Nc3ccccc3)C1=O)CCCC2	ZINC000013573357	555511784	/nfs/dbraw/zinc/51/17/84/555511784.db2.gz	IKISKGMKSCONQF-QGZVFWFLSA-N	0	0	482.587	3.927	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@H]1c1cccc(OC)c1	ZINC000019857836	555518939	/nfs/dbraw/zinc/51/89/39/555518939.db2.gz	UHACTSFCGPUNLY-TYCQWZJGSA-N	0	0	467.543	3.690	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1	ZINC000019898528	555534040	/nfs/dbraw/zinc/53/40/40/555534040.db2.gz	YJZPVGOYRZVCRZ-DEOSSOPVSA-N	0	0	478.589	3.903	50	30		JHEARN
N#Cc1c2c(c(-c3ccccc3)nc1N1CCN(C(=O)C(=O)NCCc3ccccc3)CC1)CCCC2	ZINC000013625412	555539031	/nfs/dbraw/zinc/53/90/31/555539031.db2.gz	VUYKTFKDFKWBBA-UHFFFAOYSA-N	0	0	493.611	3.507	50	30		JHEARN
N#Cc1c(SCC(=O)NCCc2ccccc2)nsc1SCC(=O)NCCc1ccccc1	ZINC000009971164	555568907	/nfs/dbraw/zinc/56/89/07/555568907.db2.gz	JHNVGQWUAWRZEY-UHFFFAOYSA-N	0	0	496.683	3.917	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(F)c2)cc1F	ZINC000013685087	555578806	/nfs/dbraw/zinc/57/88/06/555578806.db2.gz	BCGHJEDEFXOWFV-NRFANRHFSA-N	0	0	453.445	3.839	50	30		JHEARN
CN(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000020065113	555624789	/nfs/dbraw/zinc/62/47/89/555624789.db2.gz	SSCWNAOMLCYVDJ-QHCPKHFHSA-N	0	0	483.996	3.707	50	30		JHEARN
CCc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000020083612	555631333	/nfs/dbraw/zinc/63/13/33/555631333.db2.gz	MCQZXTOISRTGOC-JOCHJYFZSA-N	0	0	499.405	3.922	50	30		JHEARN
C/C(=N\OC(=O)CCS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1)c1ccncc1	ZINC000020105636	555639307	/nfs/dbraw/zinc/63/93/07/555639307.db2.gz	VIPFTSBHTUNUBW-RPPGKUMJSA-N	0	0	484.481	3.750	50	30		JHEARN
N#Cc1c2c(sc1NC(=O)C1CCN(S(=O)(=O)c3ccc(Cl)s3)CC1)CCC2	ZINC000010186897	555640869	/nfs/dbraw/zinc/64/08/69/555640869.db2.gz	GZJVUKOFBRVFLJ-UHFFFAOYSA-N	0	0	456.014	3.863	50	30		JHEARN
CCOC(=O)COc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OCC	ZINC000013915392	555646955	/nfs/dbraw/zinc/64/69/55/555646955.db2.gz	WIKSSRAHTPGBGW-HSZRJFAPSA-N	0	0	471.550	3.804	50	30		JHEARN
CCOC(=O)C1=C(CSc2nc(C)cc(C)c2C#N)NC(=O)N[C@H]1c1ccc(OC)c(COC)c1	ZINC000013960632	555664337	/nfs/dbraw/zinc/66/43/37/555664337.db2.gz	DYTAHPMGXBLAQE-QFIPXVFZSA-N	0	0	496.589	3.689	50	30		JHEARN
C[C@@H](C(=O)N(CCC#N)c1ccccc1)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1	ZINC000014043171	555674729	/nfs/dbraw/zinc/67/47/29/555674729.db2.gz	LSZISQKTSHVZDB-KRWDZBQOSA-N	0	0	495.432	3.635	50	30		JHEARN
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OC(C)C	ZINC000020169210	555680108	/nfs/dbraw/zinc/68/01/08/555680108.db2.gz	KKKZJFPTHVGLFC-POCHDABASA-N	0	0	485.577	3.667	50	30		JHEARN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(N(C)C)cc1	ZINC000020190575	555691704	/nfs/dbraw/zinc/69/17/04/555691704.db2.gz	UYSUSEWPZPDVEL-ZAOYMGCJSA-N	0	0	486.634	3.662	50	30		JHEARN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(F)cc1	ZINC000020190564	555691726	/nfs/dbraw/zinc/69/17/26/555691726.db2.gz	SIWYGIJNAFTACN-CYFNAFFESA-N	0	0	461.555	3.735	50	30		JHEARN
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4ccc(Cl)cc4)o3)CC2)cc1	ZINC000010453030	555716725	/nfs/dbraw/zinc/71/67/25/555716725.db2.gz	HAQRTZSKPBMGOM-UHFFFAOYSA-N	0	0	455.923	3.618	50	30		JHEARN
CC(C)Oc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000020229138	555719815	/nfs/dbraw/zinc/71/98/15/555719815.db2.gz	RDSVFQLJTLSITK-QFIPXVFZSA-N	0	0	470.591	3.836	50	30		JHEARN
Cc1ccc(O)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)c1	ZINC000020310496	555768740	/nfs/dbraw/zinc/76/87/40/555768740.db2.gz	LFABIFMLPWQKEN-XMMPIXPASA-N	0	0	478.589	3.909	50	30		JHEARN
C=CCOc1cccc([C@@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)c1	ZINC000020310677	555769182	/nfs/dbraw/zinc/76/91/82/555769182.db2.gz	IVWPSVSTIIFDGP-RUZDIDTESA-N	0	0	492.572	3.566	50	30		JHEARN
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)oc1N1CCN(c2cccc(Cl)c2)CC1	ZINC000012421159	555978463	/nfs/dbraw/zinc/97/84/63/555978463.db2.gz	SSXKWCHCLOBHPH-UHFFFAOYSA-N	0	0	498.008	3.978	50	30		JHEARN
N#Cc1ccc(CSc2nnc(NC(=O)[C@H]3CC(=O)N(c4ccccc4F)C3)s2)cc1	ZINC000023227524	556032419	/nfs/dbraw/zinc/03/24/19/556032419.db2.gz	ISLAIGSGFCUIMO-HNNXBMFYSA-N	0	0	453.524	3.833	50	30		JHEARN
COc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	ZINC000012574643	556074986	/nfs/dbraw/zinc/07/49/86/556074986.db2.gz	LUNATRFFEPNAKN-QFIPXVFZSA-N	0	0	470.953	3.649	50	30		JHEARN
CCOc1ccc(NC(=O)CN(C)C(=O)c2c(C)oc(-n3cccc3)c2C#N)cc1OCC	ZINC000023533383	556076780	/nfs/dbraw/zinc/07/67/80/556076780.db2.gz	HDTWHTLLWGZJOX-UHFFFAOYSA-N	0	0	450.495	3.759	50	30		JHEARN
C=CCn1c(SCC(=O)C(C(=O)OC)=C2Nc3ccccc3N2)nnc1-c1ccoc1C	ZINC000012775609	556111209	/nfs/dbraw/zinc/11/12/09/556111209.db2.gz	CSBPJKMNTFAHDF-UHFFFAOYSA-N	0	0	451.508	3.616	50	30		JHEARN
C=CCn1c(SCC(=O)c2ccc3c(c2)CCC(=O)N3)nnc1[C@H]1COc2ccccc2O1	ZINC000012785633	556112911	/nfs/dbraw/zinc/11/29/11/556112911.db2.gz	PELNVBSENNSUCA-OAQYLSRUSA-N	0	0	462.531	3.836	50	30		JHEARN
N#Cc1ccc(CN2CCN(C(=O)c3ccccc3SCC(=O)NCc3ccco3)CC2)cc1	ZINC000023989891	556114093	/nfs/dbraw/zinc/11/40/93/556114093.db2.gz	BTMLDXVTVGIBSU-UHFFFAOYSA-N	0	0	474.586	3.518	50	30		JHEARN
O=C(CCS(=O)(=O)c1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1)ON=C1CCCCC1	ZINC000012845329	556117495	/nfs/dbraw/zinc/11/74/95/556117495.db2.gz	WALWFOOCEOWRQT-UHFFFAOYSA-N	0	0	499.467	3.918	50	30		JHEARN
C=CCc1ccccc1OC[C@H](O)CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O	ZINC000024095229	556121299	/nfs/dbraw/zinc/12/12/99/556121299.db2.gz	OQYUILHXLRFETA-YWEHKCAJSA-N	0	0	456.542	3.845	50	30		JHEARN
N#CCCN(C(=O)CSc1nc(CN2CCOCC2)nc2ccccc21)c1ccc(F)cc1	ZINC000012908641	556127800	/nfs/dbraw/zinc/12/78/00/556127800.db2.gz	AIBUQRWSKFDMPD-UHFFFAOYSA-N	0	0	465.554	3.640	50	30		JHEARN
N#Cc1cc(C(=O)Nc2ccccc2)c(N)nc1SCC(=O)Nc1ccc2c(c1)OCCCO2	ZINC000024347478	556129477	/nfs/dbraw/zinc/12/94/77/556129477.db2.gz	USMNPMWNCWJKSH-UHFFFAOYSA-N	0	0	475.530	3.680	50	30		JHEARN
C[C@H]1CCc2c(C#N)c(NC(=O)CN3C(=O)N[C@@](C)(c4ccc(Cl)cc4)C3=O)sc2C1	ZINC000012973990	556165784	/nfs/dbraw/zinc/16/57/84/556165784.db2.gz	QTSOABFVRBLYAV-YTEVENLXSA-N	0	0	456.955	3.804	50	30		JHEARN
CN1C(=O)C(=C(NCCc2c[nH]c3ccc(F)cc23)c2ccc(Cl)cc2)C(=O)N(C)C1=O	ZINC000016957097	556187942	/nfs/dbraw/zinc/18/79/42/556187942.db2.gz	DZXKHBIVFFHXNL-QOMWVZHYSA-N	0	0	454.889	3.659	50	30		JHEARN
Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2ccccc2SCC(=O)N(C)C)c1	ZINC000017183993	556235206	/nfs/dbraw/zinc/23/52/06/556235206.db2.gz	YIFREIXNAZGZAW-UHFFFAOYSA-N	0	0	453.564	3.587	50	30		JHEARN
O=S(=O)(c1cccc(-c2csc(N=NCc3ccccc3Cl)n2)c1)N1CCOCC1	ZINC000017252138	556248196	/nfs/dbraw/zinc/24/81/96/556248196.db2.gz	AFXCMYFVCNUFEP-LPYMAVHISA-N	0	0	462.984	3.930	50	30		JHEARN
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1	ZINC000026459190	556254606	/nfs/dbraw/zinc/25/46/06/556254606.db2.gz	BLERJZQVGNCVEI-NRFANRHFSA-N	0	0	465.433	3.992	50	30		JHEARN
COc1ccc(CCN2C(=O)/C(=C\c3nc(C#N)c(N4CCCCC4)o3)SC2=S)cc1OC	ZINC000026841729	556264399	/nfs/dbraw/zinc/26/43/99/556264399.db2.gz	IHOWSVUUTQRAEZ-CPNJWEJPSA-N	0	0	484.603	3.998	50	30		JHEARN
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CSc1nc(C)cc(C)c1C#N	ZINC000027674190	556303966	/nfs/dbraw/zinc/30/39/66/556303966.db2.gz	GNAOTTGLLKKOTP-UHFFFAOYSA-N	0	0	488.635	3.874	50	30		JHEARN
COc1cc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccc([N+](=O)[O-])cc3)C2)cc(OC)c1OC	ZINC000018198127	556305014	/nfs/dbraw/zinc/30/50/14/556305014.db2.gz	FHGAOYWCDNPZMK-FPTDNZKUSA-N	0	0	477.477	3.628	50	30		JHEARN
COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@@H]3c3ccnc4ccccc43)C2)cc1OC	ZINC000018200702	556308226	/nfs/dbraw/zinc/30/82/26/556308226.db2.gz	WAIARDIUGLWXIX-IZHWHUGBSA-N	0	0	468.517	3.841	50	30		JHEARN
CN(CCC(=O)Nc1sc2c(c1C#N)CCC2)CC(=O)Nc1ccc(OC(F)(F)F)cc1	ZINC000028896626	556343653	/nfs/dbraw/zinc/34/36/53/556343653.db2.gz	DBIQQJFPEZCAJT-UHFFFAOYSA-N	0	0	466.485	3.906	50	30		JHEARN
CN(C)c1ccc(CN=Nc2nc(Nc3ccc(Cl)cc3)nc(N3CCOCC3)n2)cc1	ZINC000030295436	556364638	/nfs/dbraw/zinc/36/46/38/556364638.db2.gz	UAOOTLNHNRCFBL-IWIPYMOSSA-N	0	0	452.950	3.617	50	30		JHEARN
COc1cc(/C=C/C(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)cc(Cl)c1OC	ZINC000031778791	556403853	/nfs/dbraw/zinc/40/38/53/556403853.db2.gz	IAQHHFOAWAKPPO-BJMVGYQFSA-N	0	0	483.931	3.898	50	30		JHEARN
N#Cc1cccnc1N1CC[NH+]([C@@H](C(=O)[O-])c2c[nH]c3ccc(OCc4ccccc4)cc32)CC1	ZINC000032102841	556417189	/nfs/dbraw/zinc/41/71/89/556417189.db2.gz	NRPDSBDTCYPXMD-RUZDIDTESA-N	0	0	467.529	3.961	50	30		JHEARN
O=[N+]([O-])c1ccc(Nc2nc(N=NCc3ccc4c(c3)OCO4)nc(N3CCCCC3)n2)cc1	ZINC000032121677	556426271	/nfs/dbraw/zinc/42/62/71/556426271.db2.gz	IKOMCJATVLSPTJ-QRVIBDJDSA-N	0	0	462.470	3.688	50	30		JHEARN
COc1ccc(OC)c(S(=O)(=O)N/N=C\c2cccc(OC)c2OCc2ccccc2C)c1	ZINC000032575634	556445612	/nfs/dbraw/zinc/44/56/12/556445612.db2.gz	VOQCVHUZKMSLJC-MYYYXRDXSA-N	0	0	470.547	3.912	50	30		JHEARN
C=CCn1c(Sc2cc(C)nc(C)n2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1	ZINC000032769888	556489666	/nfs/dbraw/zinc/48/96/66/556489666.db2.gz	XYLRSPQNMBTMIR-UHFFFAOYSA-N	0	0	458.613	3.720	50	30		JHEARN
N#Cc1ccc(NC(=O)CN2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)cc1Cl	ZINC000032892774	556523995	/nfs/dbraw/zinc/52/39/95/556523995.db2.gz	ZQQPTRZOXSKHIV-UHFFFAOYSA-N	0	0	471.348	3.671	50	30		JHEARN
Cc1c(-c2ccccc2)oc2c(C(=O)N3CCN(c4cc(C#N)ccn4)CC3)cccc2c1=O	ZINC000032905255	556530718	/nfs/dbraw/zinc/53/07/18/556530718.db2.gz	AMUKSCCFYXDVGL-UHFFFAOYSA-N	0	0	450.498	3.998	50	30		JHEARN
Cc1cccc(C(=O)N[C@H](C(=O)Nc2ccc(S(=O)(=O)N=C3CCCCCN3)cc2)C(C)C)c1	ZINC000013638282	562980077	/nfs/dbraw/zinc/98/00/77/562980077.db2.gz	FSPAIRQPPLSWDI-QHCPKHFHSA-N	0	0	484.622	3.639	50	30		JHEARN
COc1ccc([C@@H]2c3c(=O)[nH]c(=O)n(Cc4ccccc4)c3NC3=C2C(=O)CC(C)(C)C3)cc1	ZINC000008735710	569601998	/nfs/dbraw/zinc/60/19/98/569601998.db2.gz	IMNASWSZOGFYIL-NRFANRHFSA-N	0	0	457.530	3.794	50	30		JHEARN
CCn1nc(C)c(CNC(=NC(=O)c2ccc(OC)c(OC)c2)Nc2ccc(OC)cc2)c1C	ZINC000032971734	569603951	/nfs/dbraw/zinc/60/39/51/569603951.db2.gz	UOKNLJWZIJVDCF-UHFFFAOYSA-N	0	0	465.554	3.944	50	30		JHEARN
CCn1nc(C)c(CNC(=NC(=O)c2cccc(F)c2)Nc2ccc3c(c2)OCCO3)c1C	ZINC000032972111	569604032	/nfs/dbraw/zinc/60/40/32/569604032.db2.gz	VJKQNUAOIUDBKW-UHFFFAOYSA-N	0	0	451.502	3.828	50	30		JHEARN
CCn1nc(C)c(CNC(=NC(=O)c2ccc(NC(C)=O)cc2)Nc2ccc3c(c2)OCCO3)c1C	ZINC000032971964	569604037	/nfs/dbraw/zinc/60/40/37/569604037.db2.gz	XHGDOGNGXFVBLQ-UHFFFAOYSA-N	0	0	490.564	3.648	50	30		JHEARN
COc1ccc(C)cc1NC(=NC(=O)c1ccc(OC)c(OC)c1)NCCc1c(C)nn(C)c1C	ZINC000032973786	569605194	/nfs/dbraw/zinc/60/51/94/569605194.db2.gz	MNBNHODRBJUFPO-UHFFFAOYSA-N	0	0	479.581	3.812	50	30		JHEARN
N#Cc1cc([N+](=O)[O-])ccc1N1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1	ZINC000062462694	569610876	/nfs/dbraw/zinc/61/08/76/569610876.db2.gz	IPWYRGQGZGSOQZ-UHFFFAOYSA-N	0	0	467.835	3.899	50	30		JHEARN
CCOCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCCCCC2)SC1=S	ZINC000033772233	569634215	/nfs/dbraw/zinc/63/42/15/569634215.db2.gz	HSHWKEZRRPRHJW-XMHGGMMESA-N	0	0	474.652	3.574	50	30		JHEARN
N#Cc1ccccc1Cn1cnc2c1c(=O)n(Cc1ccccc1)c(=O)n2-c1ccc(Cl)cc1	ZINC000034694495	569647356	/nfs/dbraw/zinc/64/73/56/569647356.db2.gz	GBUBTGNEWJKJAL-UHFFFAOYSA-N	0	0	467.916	3.971	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2nccs2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1	ZINC000034713947	569651495	/nfs/dbraw/zinc/65/14/95/569651495.db2.gz	PXCSVGRARUEHQK-GFCCVEGCSA-N	0	0	462.988	3.796	50	30		JHEARN
C=CCNC(=O)c1cccnc1Oc1ccc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1	ZINC000065074504	569657002	/nfs/dbraw/zinc/65/70/02/569657002.db2.gz	GVYZNBBTZSZDNQ-UHFFFAOYSA-N	0	0	466.519	3.549	50	30		JHEARN
CN1CCN(S(=O)(=O)c2ccc(Oc3ccc(-c4ccc(C#N)cc4)cc3)c([N+](=O)[O-])c2)CC1	ZINC000034863165	569667925	/nfs/dbraw/zinc/66/79/25/569667925.db2.gz	GGLWSFSMZBFYDS-UHFFFAOYSA-N	0	0	478.530	3.862	50	30		JHEARN
Cc1ccc(Cl)cc1N1CCN(C(Nc2cccc(C(=O)[O-])c2)=[NH+]C[C@@H]2CCCO2)CC1	ZINC000065304914	569671479	/nfs/dbraw/zinc/67/14/79/569671479.db2.gz	XZYJBDZVCPLIOP-NRFANRHFSA-N	0	0	456.974	3.925	50	30		JHEARN
C=CCn1c(SCC(=O)N2CCc3ccccc3C2)nc2nc(N(CC)CC)sc2c1=O	ZINC000065320110	569674536	/nfs/dbraw/zinc/67/45/36/569674536.db2.gz	XPIHTFIAARURJZ-UHFFFAOYSA-N	0	0	469.636	3.562	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nc2nc(N3CCCC3)sc2c1=O	ZINC000065320188	569674611	/nfs/dbraw/zinc/67/46/11/569674611.db2.gz	VBZQDZCQDASFQV-UHFFFAOYSA-N	0	0	455.609	3.987	50	30		JHEARN
CN(C)c1nc(OC(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n1	ZINC000095537678	569725981	/nfs/dbraw/zinc/72/59/81/569725981.db2.gz	OMRORYAUVFEJDU-UHFFFAOYSA-N	0	0	456.187	3.682	50	30		JHEARN
O=C(Cn1nc(C(F)(F)F)c2c1CCC2)Nc1cnn(Cc2c(F)c(F)c(F)c(F)c2F)c1	ZINC000095541112	569726606	/nfs/dbraw/zinc/72/66/06/569726606.db2.gz	ZPLWACWLUQWXNO-UHFFFAOYSA-N	0	0	479.331	3.970	50	30		JHEARN
CCCCCCCCCn1c(N2CCN(c3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000095551094	569727552	/nfs/dbraw/zinc/72/75/52/569727552.db2.gz	MLVNPKOCDZZPTP-UHFFFAOYSA-N	0	0	452.603	3.501	50	30		JHEARN
CCOC(=O)c1sc(N=Nc2cc3c4c(c2O)CCCN4CCC3)c(C(=O)OCC)c1C	ZINC000100399886	569759150	/nfs/dbraw/zinc/75/91/50/569759150.db2.gz	QSMSRCLWTGZSCT-JLPGSUDCSA-N	0	0	457.552	3.831	50	30		JHEARN
CCCCCCCCCCn1c(NN=Cc2cccc([N+](=O)[O-])c2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000100699338	569767123	/nfs/dbraw/zinc/76/71/23/569767123.db2.gz	OCOCPQCHQNMROJ-JLPGSUDCSA-N	0	0	469.546	3.918	50	30		JHEARN
C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(CCC(=O)Nc2ccccc2C(=O)c2ccccc2)C1=O	ZINC000036395630	569774910	/nfs/dbraw/zinc/77/49/10/569774910.db2.gz	PETKNHCWAMQBLG-MHZLTWQESA-N	0	0	466.497	3.585	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NC[C@@H]3CCCO3)N2[C@H]1c1ccc(F)cc1	ZINC000100934710	569776439	/nfs/dbraw/zinc/77/64/39/569776439.db2.gz	KOLZFWAUECZMCQ-UGKGYDQZSA-N	0	0	471.554	3.815	50	30		JHEARN
C=CCOC(=O)C1=C(C)Nc2nc(SCCC)[nH]c(=O)c2[C@@H]1c1ccc(C(=O)OC)cc1	ZINC000100951242	569777720	/nfs/dbraw/zinc/77/77/20/569777720.db2.gz	KSHIHTXYMWKRQX-QGZVFWFLSA-N	0	0	455.536	3.619	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccn1)c1ccc(Br)cc1	ZINC000101062542	569780738	/nfs/dbraw/zinc/78/07/38/569780738.db2.gz	CBZGOALPFSATKP-WOOAAIBNSA-N	0	0	467.323	3.553	50	30		JHEARN
CCNC(=O)[C@]1(OCc2ccccc2C#N)C[C@H]2OC(C)(C)O[C@H]2[C@@H](OCc2ccccc2C#N)C1	ZINC000037420787	569788624	/nfs/dbraw/zinc/78/86/24/569788624.db2.gz	OCVMNZCDKVGYNH-HLPJKERBSA-N	0	0	489.572	3.721	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1	ZINC000101287396	569789493	/nfs/dbraw/zinc/78/94/93/569789493.db2.gz	KQXBTHNFEUIENJ-AYWGPLOBSA-N	0	0	482.964	3.659	50	30		JHEARN
CCCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc1OC	ZINC000102010498	569809036	/nfs/dbraw/zinc/80/90/36/569809036.db2.gz	WOEREEYUBHDLOJ-JEWAVWJGSA-N	0	0	471.550	3.660	50	30		JHEARN
O=C([O-])c1ccc(NC(=[NH+]C[C@@H]2CCCO2)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1	ZINC000102590586	569814466	/nfs/dbraw/zinc/81/44/66/569814466.db2.gz	DKLRZZPWWWYKSW-NRFANRHFSA-N	0	0	476.499	3.982	50	30		JHEARN
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)c(C)c1	ZINC000102929126	569827481	/nfs/dbraw/zinc/82/74/81/569827481.db2.gz	JMLWFOYAYDKRPK-NPJIAGGLSA-N	0	0	493.604	3.713	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2cc(F)ccc2C)nc2nc(N3CCCC3)sc2c1=O	ZINC000040454819	569829552	/nfs/dbraw/zinc/82/95/52/569829552.db2.gz	SHVGLTTUSRLRME-UHFFFAOYSA-N	0	0	459.572	3.818	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2cccc(C(=O)OCC)c2)nc2nc(N3CCCC3)sc2c1=O	ZINC000040454811	569829568	/nfs/dbraw/zinc/82/95/68/569829568.db2.gz	UHEZLQOSXXAGAI-UHFFFAOYSA-N	0	0	499.618	3.547	50	30		JHEARN
CCCCCCCC(=O)N1CCN(C(=O)[C@H](NC(=O)c2cccc([N+](=O)[O-])c2)C(C)C)C[C@H]1C	ZINC000102992458	569830862	/nfs/dbraw/zinc/83/08/62/569830862.db2.gz	BWCBWTVKSLUMQQ-AUSIDOKSSA-N	0	0	474.602	3.769	50	30		JHEARN
O=C(N=C(NCc1ccccn1)Nc1ccc(Br)cc1)c1ccc2c(c1)OCO2	ZINC000046125379	569844774	/nfs/dbraw/zinc/84/47/74/569844774.db2.gz	OMQHDJGWZNUNDJ-UHFFFAOYSA-N	0	0	453.296	3.971	50	30		JHEARN
Cc1ccc(C(=O)N=C(NCCN2CCOCC2)Nc2ccc(Br)cc2)cc1C	ZINC000046133683	569844981	/nfs/dbraw/zinc/84/49/81/569844981.db2.gz	OFMOIUOECZFDLN-UHFFFAOYSA-N	0	0	459.388	3.596	50	30		JHEARN
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)c([N+](=O)[O-])c1	ZINC000226426669	570038035	/nfs/dbraw/zinc/03/80/35/570038035.db2.gz	ASZVMJSYURIZMD-JHUWSKFTSA-N	0	0	470.522	3.858	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1cccc(Cl)c1	ZINC000239165312	570049147	/nfs/dbraw/zinc/04/91/47/570049147.db2.gz	NXQNRSPFHZPXSQ-XWRIVVANSA-N	0	0	475.969	3.921	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cc(OC)c(O)c(OC)c1	ZINC000239235464	570049659	/nfs/dbraw/zinc/04/96/59/570049659.db2.gz	WAKDZFYFKWNUJD-ZTHZXAOBSA-N	0	0	499.560	3.508	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cccc([N+](=O)[O-])c1	ZINC000239338821	570050921	/nfs/dbraw/zinc/05/09/21/570050921.db2.gz	LHBZELCOCGQSJR-JBZDTAIVSA-N	0	0	468.506	3.694	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cccc(OC)c1	ZINC000239403080	570051583	/nfs/dbraw/zinc/05/15/83/570051583.db2.gz	RMEHWUIGLUBYCG-VQUVXCFPSA-N	0	0	453.535	3.794	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc(OC)c(O)c1	ZINC000245235230	570056974	/nfs/dbraw/zinc/05/69/74/570056974.db2.gz	INBQNYDSBYCKSP-ZQQNNKCXSA-N	0	0	483.561	3.890	50	30		JHEARN
COCCN1C(=O)[C@@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)SC1=Nc1cc(C)ccc1C	ZINC000252467557	570081440	/nfs/dbraw/zinc/08/14/40/570081440.db2.gz	RQCQFQHEQPYCAS-LJQANCHMSA-N	0	0	456.524	3.818	50	30		JHEARN
CC(=NO)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2([N+](=O)[O-])c4ccccc4C3c3ccccc32)cc1	ZINC000252589977	570083931	/nfs/dbraw/zinc/08/39/31/570083931.db2.gz	AOVJRSFFRNIQMT-QQNJPBSNSA-N	0	0	453.454	3.670	50	30		JHEARN
CCOc1cc(/C=C2\SC(=Nc3ccc(OC)cc3)N(C)C2=O)ccc1OCC(=O)OC	ZINC000252591903	570084144	/nfs/dbraw/zinc/08/41/44/570084144.db2.gz	BDBLALFZONLLNB-KHSCPFDSSA-N	0	0	456.520	3.880	50	30		JHEARN
CCN1C(=O)/C(=C/c2cc3c(cc2OC)OCO3)SC1=Nc1ccc(N2CCOCC2)cc1	ZINC000252606543	570085680	/nfs/dbraw/zinc/08/56/80/570085680.db2.gz	GTGJYMAQOWKJSJ-ITHWDPAFSA-N	0	0	467.547	3.884	50	30		JHEARN
CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)SC1=Nc1ccc(C(=O)OC)cc1	ZINC000252624582	570088073	/nfs/dbraw/zinc/08/80/73/570088073.db2.gz	PRFFAEIPKSGSMQ-QGJBXVFPSA-N	0	0	496.545	3.842	50	30		JHEARN
C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)ON1C(=O)CCC1=O	ZINC000253498969	570100759	/nfs/dbraw/zinc/10/07/59/570100759.db2.gz	CARPGULQCHTENP-ZOQSVAAVSA-N	0	0	487.593	3.897	50	30	biogenic	JHEARN
Cn1c2nc(N=NC=C(Br)Cc3ccccc3)n(Cc3ccccc3)c2c(=O)[nH]c1=O	ZINC000253531568	570103094	/nfs/dbraw/zinc/10/30/94/570103094.db2.gz	PKZURQVRZPRZKF-FGXWMILUSA-N	0	0	479.338	3.718	50	30		JHEARN
CCCCC(=O)O[C@]1(C(=O)CO)[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	ZINC000253618136	570105142	/nfs/dbraw/zinc/10/51/42/570105142.db2.gz	SNHRLVCMMWUAJD-NMHZIJMISA-N	0	0	476.585	3.637	50	30		JHEARN
Cc1ccc(S(=O)(=O)c2c(N)n(N=Cc3ccccc3O)c3nc4ccccc4nc32)cc1C	ZINC000334158449	570184273	/nfs/dbraw/zinc/18/42/73/570184273.db2.gz	OXYCVIFPQUNLPB-UHFFFAOYSA-N	0	0	471.542	3.986	50	30		JHEARN
Nc1c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc2n1N=Cc1ccc(O)c(O)c1	ZINC000334158524	570184362	/nfs/dbraw/zinc/18/43/62/570184362.db2.gz	SUMCHRQEBCLQDB-UHFFFAOYSA-N	0	0	493.932	3.728	50	30		JHEARN
COc1cc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCC3)c(Br)c(OC)c1OC	ZINC000000646734	193872614	/nfs/dbraw/zinc/87/26/14/193872614.db2.gz	DBIGOZMOTWJVFV-UHFFFAOYSA-N	0	0	495.351	3.692	50	30		JHEARN
CCOC(=O)c1sc(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c(C#N)c1C	ZINC000000953157	193991060	/nfs/dbraw/zinc/99/10/60/193991060.db2.gz	FHDZROBMPONDTR-HXUWFJFHSA-N	0	0	487.537	3.951	50	30		JHEARN
CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cc3c(cc2C#N)OCO3)c(Cl)cc1Cl	ZINC000001421021	194117677	/nfs/dbraw/zinc/11/76/77/194117677.db2.gz	WVAAQWFGXIQQSK-UHFFFAOYSA-N	0	0	470.334	3.877	50	30		JHEARN
O=C(Oc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1)c1ccc(Br)cc1	ZINC000003097428	194225401	/nfs/dbraw/zinc/22/54/01/194225401.db2.gz	CMDKJKWZUYVSHB-HYARGMPZSA-N	0	0	459.321	3.981	50	30		JHEARN
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1	ZINC000003282013	194262491	/nfs/dbraw/zinc/26/24/91/194262491.db2.gz	SVDUSOPHSFGCJD-UHFFFAOYSA-N	0	0	462.527	3.774	50	30		JHEARN
C=CCSc1nnc(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccccc2F)s1	ZINC000003347540	194294176	/nfs/dbraw/zinc/29/41/76/194294176.db2.gz	SJIXQVICCUATPC-QGZVFWFLSA-N	0	0	490.607	3.710	50	30		JHEARN
CCCCn1c2ccc(S(N)(=O)=O)cc2nc1SCC(=O)Nc1sc2c(c1C#N)CCC2	ZINC000003372076	194305767	/nfs/dbraw/zinc/30/57/67/194305767.db2.gz	WYSUTALILMHGTK-UHFFFAOYSA-N	0	0	489.648	3.636	50	30		JHEARN
CC(=O)Nc1ccc(SCC(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1	ZINC000003379957	194309409	/nfs/dbraw/zinc/30/94/09/194309409.db2.gz	DTOCUCDFDJCLTD-ZDUSSCGKSA-N	0	0	457.577	3.977	50	30		JHEARN
CCOc1cc(C#N)cc(Br)c1OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1	ZINC000003409830	194314961	/nfs/dbraw/zinc/31/49/61/194314961.db2.gz	DSAQJGYQCPMHDY-UHFFFAOYSA-N	0	0	460.252	3.935	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1coc2ccc(C)cc2c1=O	ZINC000004788062	194399245	/nfs/dbraw/zinc/39/92/45/194399245.db2.gz	AFCKCJOWUTULEM-XDCJIHQESA-N	0	0	479.529	3.666	50	30		JHEARN
CCOC(=O)[C@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1ccc(OCC)cc1	ZINC000006155985	194416104	/nfs/dbraw/zinc/41/61/04/194416104.db2.gz	APWCQYHXHRJKKH-JTHBVZDNSA-N	0	0	457.548	3.776	50	30		JHEARN
Cc1c(C)n(Cc2ccc(F)cc2)c(NC(=O)CSc2nnc3nc(C)cc(C)n32)c1C#N	ZINC000009254680	194638784	/nfs/dbraw/zinc/63/87/84/194638784.db2.gz	KPLUWNIZZYNGAI-UHFFFAOYSA-N	0	0	463.542	3.949	50	30		JHEARN
COc1ccc(-n2c(=O)c3c4c(sc3n(Cc3ccccc3C#N)c2=O)CCC4)c(OC)c1	ZINC000009938051	195028561	/nfs/dbraw/zinc/02/85/61/195028561.db2.gz	LGROJYAPAABGAP-UHFFFAOYSA-N	0	0	459.527	3.640	50	30		JHEARN
CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)COc2ccccc2C#N)c1	ZINC000012604202	195049105	/nfs/dbraw/zinc/04/91/05/195049105.db2.gz	VSDMBEAUXBAZII-UHFFFAOYSA-N	0	0	465.531	3.800	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)nnc1-c1ccccc1	ZINC000012645138	195073720	/nfs/dbraw/zinc/07/37/20/195073720.db2.gz	JPRFJTIWILKTAT-UHFFFAOYSA-N	0	0	483.619	3.646	50	30		JHEARN
CCn1c(=O)c2c(n(Cc3ccccc3)c1=O)NC1=C(C(=O)CCC1)[C@@H]2c1ccc(OC)cc1	ZINC000012647959	195074743	/nfs/dbraw/zinc/07/47/43/195074743.db2.gz	KPLHDXBOZALUOC-QFIPXVFZSA-N	0	0	457.530	3.651	50	30		JHEARN
Cc1cc(C)n(CC(=O)Nc2cccc(C(=O)NCc3ccc(Br)cc3)c2)c(=O)c1C#N	ZINC000021354262	195297284	/nfs/dbraw/zinc/29/72/84/195297284.db2.gz	UVHPMZGRYYTKLT-UHFFFAOYSA-N	0	0	493.361	3.668	50	30		JHEARN
Cc1cc(C)n(CC(=O)Nc2ccc(C(=O)NCc3ccc(F)c(Cl)c3)cc2)c(=O)c1C#N	ZINC000021354697	195297329	/nfs/dbraw/zinc/29/73/29/195297329.db2.gz	GMPSOGMKHNTZLY-UHFFFAOYSA-N	0	0	466.900	3.698	50	30		JHEARN
Cc1ccc([C@@H](NC(=O)CN2C(=O)N[C@](C)(c3cccc(C#N)c3)C2=O)c2cccs2)cc1	ZINC000058197648	195373297	/nfs/dbraw/zinc/37/32/97/195373297.db2.gz	JBEITZCEKYQQGC-RCZVLFRGSA-N	0	0	458.543	3.601	50	30		JHEARN
CCOC(=O)CCN1C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)C1	ZINC000058263991	195375173	/nfs/dbraw/zinc/37/51/73/195375173.db2.gz	MZHAIGBCPDAXAV-LRVMPXQBSA-N	0	0	465.462	3.808	50	30		JHEARN
C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)N2CCC(N(C)C(C)=O)CC2)ccc1Cl	ZINC000062564087	195421611	/nfs/dbraw/zinc/42/16/11/195421611.db2.gz	HHQHRYFWIHNJEP-UHFFFAOYSA-N	0	0	490.025	3.804	50	30		JHEARN
Cc1ccc(Cl)cc1N1CCN(C(Nc2ccc(C(=O)[O-])cc2)=[NH+]C[C@H]2CCCO2)CC1	ZINC000063668501	195432946	/nfs/dbraw/zinc/43/29/46/195432946.db2.gz	JMKJFAWMOWPUPW-OAQYLSRUSA-N	0	0	456.974	3.925	50	30		JHEARN
C=CCN1C2=C(C(=O)N([C@@H](C)C(=O)Nc3ccc(F)cc3)C2)[C@H](c2ccccc2Cl)NC1=O	ZINC000096279434	130023523	/nfs/dbraw/zinc/02/35/23/130023523.db2.gz	KVYUGSBXQMVUBG-QKKBWIMNSA-N	0	0	468.916	3.855	50	30		JHEARN
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC(C)C)cc2)o1	ZINC000102374253	130124641	/nfs/dbraw/zinc/12/46/41/130124641.db2.gz	SMRNYCUZCLOWLY-AYWGPLOBSA-N	0	0	468.550	3.519	50	30		JHEARN
Cc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)c(F)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000102377922	130124809	/nfs/dbraw/zinc/12/48/09/130124809.db2.gz	CQCIVRZETATCLL-SBXHHDGASA-N	0	0	482.552	3.675	50	30		JHEARN
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(C(C)C)cc1	ZINC000102402551	130126351	/nfs/dbraw/zinc/12/63/51/130126351.db2.gz	XWAWLPMWZKJNJE-QKJBWNOYSA-N	0	0	488.588	3.520	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC(C)C)cc2)cc1	ZINC000102507151	130161848	/nfs/dbraw/zinc/16/18/48/130161848.db2.gz	FRMLJSOFFXMNDA-NPJIAGGLSA-N	0	0	494.588	3.626	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCCn2ccnc2)cc1	ZINC000102537603	130192802	/nfs/dbraw/zinc/19/28/02/130192802.db2.gz	YEYQNJBYFBZICC-ZHHPLPSFSA-N	0	0	461.518	3.802	50	30		JHEARN
COc1cc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2Cc2cccnc2)cc(OC)c1OC	ZINC000102540299	130195551	/nfs/dbraw/zinc/19/55/51/130195551.db2.gz	BWJCFHIJPPYJGU-NHFXJNLRSA-N	0	0	495.557	3.803	50	30		JHEARN
CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC	ZINC000102542501	130198648	/nfs/dbraw/zinc/19/86/48/130198648.db2.gz	FFWVETBOSIKHGR-MRJHHRETSA-N	0	0	467.547	3.864	50	30		JHEARN
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2F)cc1	ZINC000102543881	130199879	/nfs/dbraw/zinc/19/98/79/130199879.db2.gz	BEGILWZNRIAGOO-NXLSWJSLSA-N	0	0	482.552	3.759	50	30		JHEARN
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)cc1	ZINC000102548089	130202119	/nfs/dbraw/zinc/20/21/19/130202119.db2.gz	QDNPYXNZWTXBHJ-SBXHHDGASA-N	0	0	485.492	3.866	50	30		JHEARN
C=CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(OCCC)cc1)=C(O)C(=O)N2CCCOC	ZINC000102601749	130220851	/nfs/dbraw/zinc/22/08/51/130220851.db2.gz	UFPXCLDWYOYOLC-PWBNPAGMSA-N	0	0	490.556	3.620	50	30		JHEARN
C=CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(OCCC)cc1)=C(O)C(=O)N2CCCOC	ZINC000102601757	130220929	/nfs/dbraw/zinc/22/09/29/130220929.db2.gz	UFPXCLDWYOYOLC-LYJWTBIJSA-N	0	0	490.556	3.620	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(OC)c(OC)c2)cc1OC	ZINC000102701654	130247585	/nfs/dbraw/zinc/24/75/85/130247585.db2.gz	GMLRGEKXOAAKLO-HOGKFDNTSA-N	0	0	480.473	3.644	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccnc2)c(OC)c1	ZINC000102741411	130285243	/nfs/dbraw/zinc/28/52/43/130285243.db2.gz	UURQCDZHSZVKDC-LFVOPCPISA-N	0	0	451.504	3.798	50	30		JHEARN
CN1CCCCC/C1=N\S(=O)(=O)c1cccc(NC(=O)[C@H]2CCCN2C(=O)OC(C)(C)C)c1	ZINC000102783916	130300432	/nfs/dbraw/zinc/30/04/32/130300432.db2.gz	XFCOATICOXORSD-ZBCDYPQOSA-N	0	0	478.615	3.618	50	30		JHEARN
CN1CCCCC/C1=N\S(=O)(=O)c1cccc(NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)c1	ZINC000102783920	130300480	/nfs/dbraw/zinc/30/04/80/130300480.db2.gz	XFCOATICOXORSD-UINQJLALSA-N	0	0	478.615	3.618	50	30		JHEARN
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)cc1	ZINC000102857843	130327637	/nfs/dbraw/zinc/32/76/37/130327637.db2.gz	JZCJXFIFMDDLCD-RPUIFAKWSA-N	0	0	484.508	3.814	50	30		JHEARN
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC)cc2)cc1	ZINC000102878325	130352130	/nfs/dbraw/zinc/35/21/30/130352130.db2.gz	ZRDTZFIOSJWMAH-IUKMQXEJSA-N	0	0	494.588	3.628	50	30		JHEARN
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC)cc2)c1C	ZINC000102878824	130353486	/nfs/dbraw/zinc/35/34/86/130353486.db2.gz	BGMBDIQMCUIEFO-BUANBSPESA-N	0	0	489.528	3.834	50	30		JHEARN
O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCCO2	ZINC000102890297	130371671	/nfs/dbraw/zinc/37/16/71/130371671.db2.gz	GHXAUXGAEMVYEV-AYWGPLOBSA-N	0	0	472.453	3.988	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1cc(OC)ccc1OC	ZINC000102897435	130379839	/nfs/dbraw/zinc/37/98/39/130379839.db2.gz	QUGSBQMVROOXFP-AYWGPLOBSA-N	0	0	469.534	3.949	50	30		JHEARN
C/C(=N/NS(=O)(=O)c1ccc(Br)cc1)c1ccc(NC(=O)C(F)(F)F)cc1	ZINC000022573063	518450449	/nfs/dbraw/zinc/45/04/49/518450449.db2.gz	AMHYWSAFRSEKSE-YVNNLAQVSA-N	0	0	464.263	3.652	50	30		JHEARN
C=C(C)CSc1nnc(S[C@@H](C)C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)s1	ZINC000009386867	518627159	/nfs/dbraw/zinc/62/71/59/518627159.db2.gz	DAUBBTUWIHCYRO-ZDUSSCGKSA-N	0	0	472.683	3.884	50	30		JHEARN
C=CCN(CC(=O)N1CCN(c2ccc(-c3ccc(C)cc3)nn2)CC1)C(=O)c1ccccc1F	ZINC000036069963	518747892	/nfs/dbraw/zinc/74/78/92/518747892.db2.gz	ONWYBQXLMIJDNK-UHFFFAOYSA-N	0	0	473.552	3.568	50	30		JHEARN
C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)C[C@H](O)COC(C)C	ZINC000036309170	518749491	/nfs/dbraw/zinc/74/94/91/518749491.db2.gz	LTPBJOYZOLKENR-URXFXBBRSA-N	0	0	472.651	3.835	50	30		JHEARN
C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)C[C@H](O)COCC(C)C	ZINC000036309710	518750141	/nfs/dbraw/zinc/75/01/41/518750141.db2.gz	GKKPJRJKIVLCBZ-URXFXBBRSA-N	0	0	490.641	3.914	50	30		JHEARN
C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1OC)C(=O)NCCC	ZINC000036122542	518752279	/nfs/dbraw/zinc/75/22/79/518752279.db2.gz	BTUCJIJDZFQPGR-IBGZPJMESA-N	0	0	457.596	3.869	50	30		JHEARN
C=CCN(CC=C)C(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N(c2ccc(OC)c(OC)c2)C3=O)C1	ZINC000014886194	518766777	/nfs/dbraw/zinc/76/67/77/518766777.db2.gz	BZRCILPXZNOUTF-LJQANCHMSA-N	0	0	489.572	3.921	50	30		JHEARN
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)cc1	ZINC000001098245	518772798	/nfs/dbraw/zinc/77/27/98/518772798.db2.gz	FPIWYQAGXOAPRA-UHFFFAOYSA-N	0	0	459.593	3.913	50	30		JHEARN
C=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2F)n1C[C@@H]1CCCO1)C(=O)C1CCCC1	ZINC000036030796	518795015	/nfs/dbraw/zinc/79/50/15/518795015.db2.gz	VLLILWFJMMOJRX-QFIPXVFZSA-N	0	0	489.613	3.880	50	30		JHEARN
C=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2F)n1Cc1ccccc1)C(=O)C1CC1	ZINC000036040024	518795279	/nfs/dbraw/zinc/79/52/79/518795279.db2.gz	PGFAXISVBCZWSX-UHFFFAOYSA-N	0	0	467.566	3.969	50	30		JHEARN
C=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2F)n1C[C@H]1CCCO1)C(=O)C1CCCC1	ZINC000036030797	518795484	/nfs/dbraw/zinc/79/54/84/518795484.db2.gz	VLLILWFJMMOJRX-JOCHJYFZSA-N	0	0	489.613	3.880	50	30		JHEARN
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)O[C@@H]2CCOC2=O)c1	ZINC000003498031	518811112	/nfs/dbraw/zinc/81/11/12/518811112.db2.gz	VEUWXTBDPVJPKV-GOSISDBHSA-N	0	0	470.330	3.847	50	30		JHEARN
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccccc2)c1	ZINC000003478318	518818312	/nfs/dbraw/zinc/81/83/12/518818312.db2.gz	MOOLQYZECLCVCI-UHFFFAOYSA-N	0	0	450.516	3.863	50	30		JHEARN
CC(C)(C)OC(=O)NCC(=O)OC1=C[C@H]2OC(C(F)(F)F)=C(Oc3ccccc3)C(=O)[C@H]2C=C1	ZINC000009430344	518825800	/nfs/dbraw/zinc/82/58/00/518825800.db2.gz	LWCMEDSZJVJAMU-JKSUJKDBSA-N	0	0	481.423	3.945	50	30		JHEARN
C=CCN1C(=O)/C(=C\c2cc(C)n(-c3sc4c(c3C#N)CCCC4)c2C)C(=O)NC1=S	ZINC000015012488	518832593	/nfs/dbraw/zinc/83/25/93/518832593.db2.gz	FEQRDHALABULQG-BOPFTXTBSA-N	0	0	450.589	3.719	50	30		JHEARN
C=CCN1C(=O)N[C@@H](c2cc(Br)ccc2OC)C(C(=O)Nc2cc(C)on2)=C1C	ZINC000010354322	518839898	/nfs/dbraw/zinc/83/98/98/518839898.db2.gz	LMMICZAGVBXZKK-SFHVURJKSA-N	0	0	461.316	3.919	50	30		JHEARN
C=CCN1C2=C(C(=O)N([C@@H](CC(C)C)C(=O)NCc3ccco3)C2)[C@H](c2ccc(C)cc2C)NC1=O	ZINC000035971440	518855579	/nfs/dbraw/zinc/85/55/79/518855579.db2.gz	JFSRQZTTYGVRLS-DHLKQENFSA-N	0	0	490.604	3.976	50	30		JHEARN
C=CCN1C2=C(C(=O)N(C[C@H]3CCCO3)C2)[C@H](c2cccc(OCc3ccccc3)c2)NC1=O	ZINC000035843494	518856116	/nfs/dbraw/zinc/85/61/16/518856116.db2.gz	WVLYPMMZHCGDOP-RDGATRHJSA-N	0	0	459.546	3.793	50	30		JHEARN
C=CCN1C2=C(C(=O)N([C@H](Cc3ccccc3)C(=O)NCC(C)C)C2)[C@@H](c2ccc(C)cc2)NC1=O	ZINC000035969771	518858036	/nfs/dbraw/zinc/85/80/36/518858036.db2.gz	YJOFCQXUXUFQKB-ZEQKJWHPSA-N	0	0	486.616	3.727	50	30		JHEARN
C=CCNC(=O)COC(=O)c1cccc(S(=O)(=O)N(CC=C)c2cccc(C(F)(F)F)c2)c1	ZINC000009124895	518894593	/nfs/dbraw/zinc/89/45/93/518894593.db2.gz	SGBFKCWFMCJMLO-UHFFFAOYSA-N	0	0	482.480	3.546	50	30		JHEARN
C=CCNC(=O)NC(=O)CSc1nnc([C@H](C)N2CCCCC2)n1-c1ccc(Cl)cc1	ZINC000009126965	518908758	/nfs/dbraw/zinc/90/87/58/518908758.db2.gz	HMMRLLQQGAASEA-HNNXBMFYSA-N	0	0	463.007	3.572	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1ccc(OC(=O)c2ccco2)cc1	ZINC000001856579	518969620	/nfs/dbraw/zinc/96/96/20/518969620.db2.gz	PNDSBWUJRAZXTQ-FQEVSTJZSA-N	0	0	452.488	3.878	50	30		JHEARN
C=CCOc1c(OC)cccc1[C@@H]1CC(=O)Nc2c1c(C)nn2-c1ccc(N2CCCC2)nn1	ZINC000065362653	519005135	/nfs/dbraw/zinc/00/51/35/519005135.db2.gz	KZJXFRDHMAVXQQ-SFHVURJKSA-N	0	0	460.538	3.618	50	30		JHEARN
C=CCOc1c(I)cc(/C=C2/C(=O)N(CC)C(=S)N2C)cc1OCC	ZINC000009296403	519006215	/nfs/dbraw/zinc/00/62/15/519006215.db2.gz	HCONNFXTGWPGKR-UVTDQMKNSA-N	0	0	472.348	3.674	50	30		JHEARN
C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	ZINC000020264473	519059192	/nfs/dbraw/zinc/05/91/92/519059192.db2.gz	VPPDDUYVRJFBER-XMMPIXPASA-N	0	0	480.536	3.691	50	30		JHEARN
C=CCn1c(CCNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)N1CCc2ccccc21	ZINC000009667601	519178039	/nfs/dbraw/zinc/17/80/39/519178039.db2.gz	ZTNSJOMMUBLYJW-UHFFFAOYSA-N	0	0	482.009	3.771	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@@H](C)NC(=O)c1ccccc1F	ZINC000012384015	519218861	/nfs/dbraw/zinc/21/88/61/519218861.db2.gz	QPLFDWHLNIPRCE-CQSZACIVSA-N	0	0	484.513	3.733	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2sccc2C(N)=O)nc2scc(-c3ccco3)c2c1=O	ZINC000009125750	519228987	/nfs/dbraw/zinc/22/89/87/519228987.db2.gz	ADJXVYOKCKMPEA-UHFFFAOYSA-N	0	0	472.573	3.795	50	30		JHEARN
C=CCn1c(SCc2cccc(S(=O)(=O)N3CCOCC3)c2)nnc1C1CCCCC1	ZINC000012780512	519243185	/nfs/dbraw/zinc/24/31/85/519243185.db2.gz	FMBBJANCFXEXAC-UHFFFAOYSA-N	0	0	462.641	3.825	50	30		JHEARN
C=CCn1c(SCc2nc(-c3ccccc3OC)no2)nc2cc3c(cc2c1=O)OCO3	ZINC000033279712	519246560	/nfs/dbraw/zinc/24/65/60/519246560.db2.gz	YSEZSXBQDNDKGG-UHFFFAOYSA-N	0	0	450.476	3.662	50	30		JHEARN
CC#CCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN(C(=O)CC3=CCCCC3)CC2)C1=O	ZINC000014959252	519341595	/nfs/dbraw/zinc/34/15/95/519341595.db2.gz	RONDXSDCAOSPRO-HHHXNRCGSA-N	0	0	465.569	3.811	50	30		JHEARN
CC(=O)/C(C(=O)OC(C)C)=C1/N=C(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c2ccccc21	ZINC000011990404	519352686	/nfs/dbraw/zinc/35/26/86/519352686.db2.gz	JSGDFRKGYFHHQS-HNENSFHCSA-N	0	0	455.854	3.690	50	30		JHEARN
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N([C@@H]3CCS(=O)(=O)C3)[C@H]2c2ccccc2F)cc1	ZINC000011913785	519762216	/nfs/dbraw/zinc/76/22/16/519762216.db2.gz	HLAJWIZSXPEGPG-VGSWGCGISA-N	0	0	487.549	3.626	50	30		JHEARN
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N([C@H]3CCS(=O)(=O)C3)[C@@H]2c2ccccc2F)cc1	ZINC000011913784	519762326	/nfs/dbraw/zinc/76/23/26/519762326.db2.gz	HLAJWIZSXPEGPG-HTAPYJJXSA-N	0	0	487.549	3.626	50	30		JHEARN
CC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCN([C@@H](C#N)c2cccs2)CC1	ZINC000012810886	519796819	/nfs/dbraw/zinc/79/68/19/519796819.db2.gz	QCHRQKZWXNITNG-MDWUQOJRSA-N	0	0	468.667	3.814	50	30		JHEARN
CC(C)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000009176647	519840062	/nfs/dbraw/zinc/84/00/62/519840062.db2.gz	OMXMYKZBPWQOAZ-AYWGPLOBSA-N	0	0	452.526	3.703	50	30		JHEARN
CCCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCSCC2)SC1=S	ZINC000033698161	520177629	/nfs/dbraw/zinc/17/76/29/520177629.db2.gz	KVJCSAGEAQNWOW-SFQUDFHCSA-N	0	0	462.666	3.510	50	30		JHEARN
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(OCC)c1	ZINC000020561539	520254919	/nfs/dbraw/zinc/25/49/19/520254919.db2.gz	BNWHBTYZZQZKBY-POCHDABASA-N	0	0	485.577	3.668	50	30		JHEARN
CCCOc1ccc(N2/C(=N/C(=O)CCC)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OCCC	ZINC000016741013	520384151	/nfs/dbraw/zinc/38/41/51/520384151.db2.gz	BENMSCMVRRTJDL-KJODZNIWSA-N	0	0	454.614	3.666	50	30		JHEARN
CCOc1cc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCOC)ccc1O	ZINC000009414430	520783733	/nfs/dbraw/zinc/78/37/33/520783733.db2.gz	NMVOIVGTXLBPMV-QFIPXVFZSA-N	0	0	455.507	3.803	50	30		JHEARN
CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccccc3)N(CCOC)C2=O)cc1OC	ZINC000013881047	520801352	/nfs/dbraw/zinc/80/13/52/520801352.db2.gz	WGAYQSGEFRVJBD-LPCFMYKTSA-N	0	0	470.547	3.888	50	30		JHEARN
CCOC(=O)CSc1nc2c(c(=O)[nH]1)[C@H](c1ccc([N+](=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N2	ZINC000008636929	520812164	/nfs/dbraw/zinc/81/21/64/520812164.db2.gz	MLDNMRXYEHOUBI-QGZVFWFLSA-N	0	0	484.534	3.534	50	30		JHEARN
CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C)cc2)c(C)c1	ZINC000009994123	520875925	/nfs/dbraw/zinc/87/59/25/520875925.db2.gz	ZZWJUERGJIHVQE-XMMPIXPASA-N	0	0	464.562	3.613	50	30		JHEARN
CCOc1ccc(CCN2C(=O)C[C@H](C(N)=O)S/C2=N\c2ccc(F)cc2)cc1OCC	ZINC000008659658	520946983	/nfs/dbraw/zinc/94/69/83/520946983.db2.gz	YWAQKOBSDCURTP-HZYJKNPPSA-N	0	0	459.543	3.673	50	30		JHEARN
CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(C#Cc2ccccc2)cc1	ZINC000009458834	521196835	/nfs/dbraw/zinc/19/68/35/521196835.db2.gz	ADPPYGDKNNTIPZ-UHFFFAOYSA-N	0	0	490.581	3.758	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000020057709	521239071	/nfs/dbraw/zinc/23/90/71/521239071.db2.gz	NHIGCNNCXDXERB-RUZDIDTESA-N	0	0	494.588	3.783	50	30		JHEARN
CCOc1cccc(C(=O)C2=C(O)C(=O)N([C@@H]3CCS(=O)(=O)C3)[C@@H]2c2ccc(C(C)C)cc2)c1	ZINC000011913849	521316500	/nfs/dbraw/zinc/31/65/00/521316500.db2.gz	IDONGBCRNGJYSD-NFBKMPQASA-N	0	0	483.586	3.974	50	30		JHEARN
CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)c1	ZINC000009358334	521415940	/nfs/dbraw/zinc/41/59/40/521415940.db2.gz	PQBBCIYKZNYHJX-XMMPIXPASA-N	0	0	489.528	3.722	50	30		JHEARN
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)cc1	ZINC000015836979	522171470	/nfs/dbraw/zinc/17/14/70/522171470.db2.gz	QDSAUAYLEAXGNJ-GYCJOSAFSA-N	0	0	484.508	3.970	50	30		JHEARN
COC(=O)c1ccccc1NN=C(C#N)c1nc(-c2c(C)n(C)n(-c3ccccc3)c2=O)cs1	ZINC000012372101	522266264	/nfs/dbraw/zinc/26/62/64/522266264.db2.gz	CGFIHAIUGBQXLN-TURZUDJPSA-N	0	0	472.530	3.734	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3cccs3)C2)[C@H]1c1cccc(F)c1	ZINC000019857973	522885020	/nfs/dbraw/zinc/88/50/20/522885020.db2.gz	NTZSCVBZMHMKHB-RYGJVYDSSA-N	0	0	455.507	3.821	50	30		JHEARN
COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(COCC(F)(F)F)c1	ZINC000002739901	522893316	/nfs/dbraw/zinc/89/33/16/522893316.db2.gz	AFKVXVMPYUPPAU-QGZVFWFLSA-N	0	0	469.456	3.874	50	30		JHEARN
COc1cc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccc(N(C)C)cc3)C2)cc(OC)c1OC	ZINC000018198254	522959032	/nfs/dbraw/zinc/95/90/32/522959032.db2.gz	SOVFBTIZRNXPSW-GYCJOSAFSA-N	0	0	475.549	3.786	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(I)cc1	ZINC000009086058	523277451	/nfs/dbraw/zinc/27/74/51/523277451.db2.gz	BDQBJBMMILIWBQ-QGZVFWFLSA-N	0	0	481.286	3.807	50	30		JHEARN
COc1ccc(/C=N/NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1COc1ccccc1C(N)=O	ZINC000020468213	523444530	/nfs/dbraw/zinc/44/45/30/523444530.db2.gz	ZBMGSZAMFLKCIH-LQKURTRISA-N	0	0	495.601	3.983	50	30		JHEARN
COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccc(N(C)C)cc2)cc1OC	ZINC000016741847	523564362	/nfs/dbraw/zinc/56/43/62/523564362.db2.gz	MCUVRUONJVXYJT-XMMPIXPASA-N	0	0	473.529	3.943	50	30		JHEARN
CCn1nc(C)c(CNC(=NC(=O)c2cccc(N(C)C)c2)Nc2ccc3c(c2)OCCO3)c1C	ZINC000032971611	523639367	/nfs/dbraw/zinc/63/93/67/523639367.db2.gz	RORQYBYSAYNJPS-UHFFFAOYSA-N	0	0	476.581	3.755	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCc1ccccc1)[C@@H]2c1cccc([N+](=O)[O-])c1	ZINC000020385543	523665129	/nfs/dbraw/zinc/66/51/29/523665129.db2.gz	CFDURMWOGXLHBU-GNOCETLISA-N	0	0	490.512	3.951	50	30		JHEARN
COc1ccc(C(=O)[C@H]2C(c3ccccc3OCC#N)=NO[C@@]23c2ccccc2NC3=O)cc1	ZINC000009409567	523777858	/nfs/dbraw/zinc/77/78/58/523777858.db2.gz	ICKJCDGAPQAZLY-GJZUVCINSA-N	0	0	453.454	3.679	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(OC)c(OC)c1	ZINC000009411292	523792684	/nfs/dbraw/zinc/79/26/84/523792684.db2.gz	ONGRBZVFPSEBKJ-JOCHJYFZSA-N	0	0	455.507	3.716	50	30		JHEARN
COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(OC)cc1Br	ZINC000002190649	523968197	/nfs/dbraw/zinc/96/81/97/523968197.db2.gz	OZJPIUJNJPRFRU-FQEVSTJZSA-N	0	0	480.355	3.624	50	30		JHEARN
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)cc1OC	ZINC000035898356	524008222	/nfs/dbraw/zinc/00/82/22/524008222.db2.gz	YPZRZQWNTSDCTL-DWXWKNJNSA-N	0	0	471.550	3.659	50	30		JHEARN
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(OC)ccc1OC	ZINC000035898330	524008336	/nfs/dbraw/zinc/00/83/36/524008336.db2.gz	RLFAZIBMJGJECW-NUGMEJGNSA-N	0	0	471.550	3.659	50	30		JHEARN
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(Cl)c2)c1C	ZINC000009135543	524021529	/nfs/dbraw/zinc/02/15/29/524021529.db2.gz	ZHEILSABGIENCF-OAQYLSRUSA-N	0	0	496.951	3.937	50	30		JHEARN
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@H]3c3ccc(F)cc3)oc21	ZINC000009662830	524256444	/nfs/dbraw/zinc/25/64/44/524256444.db2.gz	KXSUCYDFXNFNFL-QHCPKHFHSA-N	0	0	494.519	3.881	50	30		JHEARN
Cc1cc(C)n(CC(=O)Nc2ccccc2C(=O)NCc2ccc(F)c(Cl)c2)c(=O)c1C#N	ZINC000033048851	524513073	/nfs/dbraw/zinc/51/30/73/524513073.db2.gz	CEDWOSWYMXNWJZ-UHFFFAOYSA-N	0	0	466.900	3.698	50	30		JHEARN
C[C@H]1CN(c2oc(/C=C3/SC(=S)N(Cc4ccc(F)cc4)C3=O)nc2C#N)C[C@H](C)O1	ZINC000013769018	524680972	/nfs/dbraw/zinc/68/09/72/524680972.db2.gz	GHQKOPJQEGSZAA-FYVOLLSASA-N	0	0	458.540	3.700	50	30		JHEARN
COc1ccccc1[C@@H]1C(C(=O)c2cc3ccccc3o2)=C(O)C(=O)N1CCCN1CCOCC1	ZINC000009177736	524743764	/nfs/dbraw/zinc/74/37/64/524743764.db2.gz	NPXPOZZPCMPXEN-SBXHHDGASA-N	0	0	476.529	3.585	50	30		JHEARN
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccc(O)cc3)ccc2O1	ZINC000009292536	524975757	/nfs/dbraw/zinc/97/57/57/524975757.db2.gz	FZJJGHPHYXHDRU-HJPURHCSSA-N	0	0	459.502	3.581	50	30		JHEARN
C[C@@H]1C[C@@H](C)CCN1S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccc2c(c1)OCO2	ZINC000036026024	525200623	/nfs/dbraw/zinc/20/06/23/525200623.db2.gz	YMIHJQITXUXBHY-GRLWLWBLSA-N	0	0	460.512	3.579	50	30		JHEARN
C[C@H](NC(=O)c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)C12CC3CC(CC(C3)C1)C2	ZINC000020618097	525207610	/nfs/dbraw/zinc/20/76/10/525207610.db2.gz	KDBQTITYWOTDDU-UNVHOUCKSA-N	0	0	473.664	3.511	50	30		JHEARN
COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)cc1OC	ZINC000009313375	525222040	/nfs/dbraw/zinc/22/20/40/525222040.db2.gz	URGMTHSYOSROSZ-XMMPIXPASA-N	0	0	488.496	3.649	50	30		JHEARN
COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1OC	ZINC000015228496	525223014	/nfs/dbraw/zinc/22/30/14/525223014.db2.gz	IHDHXQDUWUNWQL-QJQUAVMFSA-N	0	0	479.529	3.785	50	30		JHEARN
COc1ccc([C@@H]2c3c4nc(-c5ccccn5)nn4cnc3OC3=C2C(=O)CCC3)cc1OC	ZINC000009252933	525280185	/nfs/dbraw/zinc/28/01/85/525280185.db2.gz	SUVUSOCEDWWMMO-FQEVSTJZSA-N	0	0	455.474	3.735	50	30		JHEARN
COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)c(OC)c1	ZINC000016741697	525388934	/nfs/dbraw/zinc/38/89/34/525388934.db2.gz	TXKURJUBPKKFFA-DEOSSOPVSA-N	0	0	488.496	3.649	50	30		JHEARN
COc1ccc([C@H]2c3c(=O)[nH][nH]c3NC3=C2C(=O)C[C@H](c2cc(OC)c(OC)c(OC)c2)C3)cc1O	ZINC000020102602	525441005	/nfs/dbraw/zinc/44/10/05/525441005.db2.gz	RCEREDDSPORZDT-LRTDBIEQSA-N	0	0	493.516	3.814	50	30		JHEARN
C[C@@H]1Oc2ccc(NCc3nc4scc(-c5ccccc5)c4c(=O)n3CC#N)cc2NC1=O	ZINC000009378889	525612307	/nfs/dbraw/zinc/61/23/07/525612307.db2.gz	QMIIADBNQXAGRN-AWEZNQCLSA-N	0	0	457.515	3.980	50	30		JHEARN
COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1	ZINC000033444980	525781523	/nfs/dbraw/zinc/78/15/23/525781523.db2.gz	ZVONWOKIMGVVMD-HSZRJFAPSA-N	0	0	490.512	3.895	50	30		JHEARN
Cc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Br)cc2)cc1	ZINC000009018942	526025294	/nfs/dbraw/zinc/02/52/94/526025294.db2.gz	MILNYBVKSNWIDQ-NRFANRHFSA-N	0	0	485.378	3.668	50	30		JHEARN
Cc1cc(C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)c(C)n1C[C@H]1COc2ccccc2O1	ZINC000009647224	526211120	/nfs/dbraw/zinc/21/11/20/526211120.db2.gz	BNQYTZUOWNNNAC-NRFANRHFSA-N	0	0	487.512	3.837	50	30		JHEARN
Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)c1	ZINC000006143476	526258232	/nfs/dbraw/zinc/25/82/32/526258232.db2.gz	DXINSLKYPIWPAY-HSZRJFAPSA-N	0	0	452.526	3.743	50	30		JHEARN
Cc1nn(Cc2ccc(C)cc2)c(C)c1/C=C\C(=O)OCc1nc2ccccc2c(=O)n1CC#N	ZINC000035681607	526289926	/nfs/dbraw/zinc/28/99/26/526289926.db2.gz	DRSARGIINPMAJJ-SEYXRHQNSA-N	0	0	467.529	3.847	50	30		JHEARN
Fc1ccc(CN=Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1Br	ZINC000008695532	526323110	/nfs/dbraw/zinc/32/31/10/526323110.db2.gz	VGPDUDNQWJTGDG-YDZHTSKRSA-N	0	0	472.322	3.799	50	30		JHEARN
Ic1cccc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1	ZINC000008872799	526427095	/nfs/dbraw/zinc/42/70/95/526427095.db2.gz	SCBJSDVLQZBVLD-PXLXIMEGSA-N	0	0	491.381	3.903	50	30		JHEARN
O=C(Oc1ccc(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1)c1ccc(F)cc1	ZINC000009296717	526438442	/nfs/dbraw/zinc/43/84/42/526438442.db2.gz	IHEOIPPADPSAEU-WPWMEQJKSA-N	0	0	475.528	3.876	50	30		JHEARN
N#CCCNS(=O)(=O)c1ccc(C(=O)N2CCc3sccc3[C@@H]2c2cccs2)cc1	ZINC000012785740	526462614	/nfs/dbraw/zinc/46/26/14/526462614.db2.gz	MPIJKTNIDAOQNZ-HXUWFJFHSA-N	0	0	457.602	3.789	50	30		JHEARN
N#Cc1ccc(NC(=O)Cn2cccc(-c3nc(-c4ccc(Br)cc4)no3)c2=O)cc1	ZINC000064998761	526653278	/nfs/dbraw/zinc/65/32/78/526653278.db2.gz	YRVOXFBRCXNPAY-UHFFFAOYSA-N	0	0	476.290	3.838	50	30		JHEARN
N#Cc1cccc(S(=O)(=O)N2CCC[C@H](c3nnc(C(=O)Nc4ccc(Cl)cc4)s3)C2)c1	ZINC000046123982	526731294	/nfs/dbraw/zinc/73/12/94/526731294.db2.gz	QWRPDLCBESJJFP-HNNXBMFYSA-N	0	0	487.994	3.884	50	30		JHEARN
Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccc(Br)cc1	ZINC000009271279	527176199	/nfs/dbraw/zinc/17/61/99/527176199.db2.gz	FBZCISIGHMJBAF-FQEVSTJZSA-N	0	0	483.366	3.545	50	30		JHEARN
CCOc1cc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCOC)ccc1O	ZINC000102892408	535688115	/nfs/dbraw/zinc/68/81/15/535688115.db2.gz	ZFHQZTNZJMQEKR-HOGKFDNTSA-N	0	0	455.507	3.646	50	30		JHEARN
CCOc1cc([C@@H]2C(C(=O)c3ccc(OC(C)C)c(C)c3)=C(O)C(=O)N2CCOC)ccc1O	ZINC000102702203	535688484	/nfs/dbraw/zinc/68/84/84/535688484.db2.gz	GRGBRUWUFWKXFY-ZHHPLPSFSA-N	0	0	469.534	3.955	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccc(OC)c(OC)c1	ZINC000102600355	536854123	/nfs/dbraw/zinc/85/41/23/536854123.db2.gz	RUBQAFNNEPRPOT-AYWGPLOBSA-N	0	0	469.534	3.807	50	30		JHEARN
COc1cc(/C=N/NC(N)=S)cc(Br)c1OCc1ccc(Br)cc1	ZINC000000938271	553875247	/nfs/dbraw/zinc/87/52/47/553875247.db2.gz	KLAKBGINLKJZIP-DNTJNYDQSA-N	0	0	473.190	3.966	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000001120349	553911282	/nfs/dbraw/zinc/91/12/82/553911282.db2.gz	UZZDFVAIAWIZHM-FPOVZHCZSA-N	0	0	452.463	3.751	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000001120340	553911288	/nfs/dbraw/zinc/91/12/88/553911288.db2.gz	UZZDFVAIAWIZHM-CTNGQTDRSA-N	0	0	452.463	3.751	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1cc(OC)c(OC)cc1OC	ZINC000001141659	553915562	/nfs/dbraw/zinc/91/55/62/553915562.db2.gz	CZCUVSPPQRPLMT-VJHPCUNCSA-N	0	0	452.507	3.943	50	30		JHEARN
Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3cccc(O)c3)c3nc4ccccc4nc32)cc1	ZINC000001278122	553939679	/nfs/dbraw/zinc/93/96/79/553939679.db2.gz	DYZXTQHBPFYXHL-VULFUBBASA-N	0	0	457.515	3.896	50	30		JHEARN
CCCC(=O)N1C2=C(C(=O)c3ccccc32)[C@@H](c2ccc(Cl)cc2)c2c(=O)n(C)c(=O)n(C)c21	ZINC000001476190	553976860	/nfs/dbraw/zinc/97/68/60/553976860.db2.gz	JNLNTHDXEOWCMC-LJQANCHMSA-N	0	0	475.932	3.624	50	30	biogenic	JHEARN
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	ZINC000002106873	554047034	/nfs/dbraw/zinc/04/70/34/554047034.db2.gz	WONPPVHNQVJAGF-JKALPCAWSA-N	0	0	454.935	3.519	50	30		JHEARN
COC[C@@H](C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(Cl)c2)CC1	ZINC000002336310	554153765	/nfs/dbraw/zinc/15/37/65/554153765.db2.gz	MOUOFZDYUCIFIY-XLIONFOSSA-N	0	0	479.968	3.795	50	30		JHEARN
Cc1ccc(/C=c2/s/c(=C(/C#N)C(=O)Nc3ccccc3C)n(-c3ccccc3C)c2=O)cc1	ZINC000002369009	554169453	/nfs/dbraw/zinc/16/94/53/554169453.db2.gz	BICKRXDEQLKPNQ-SQLIVYMWSA-N	0	0	465.578	3.966	50	30		JHEARN
COC(=O)c1ccc(/C=N/n2c(N)c(S(=O)(=O)c3ccccc3)c3nc4ccccc4nc32)cc1	ZINC000002371282	554170676	/nfs/dbraw/zinc/17/06/76/554170676.db2.gz	UONSYYUCEDRLTA-JFLMPSFJSA-N	0	0	485.525	3.668	50	30		JHEARN
CCOc1ccccc1/C=c1/s/c(=C(\C#N)C(=O)Nc2ccc(F)cc2)n(-c2ccccc2)c1=O	ZINC000002398893	554184327	/nfs/dbraw/zinc/18/43/27/554184327.db2.gz	OXLQZPYCIWTBMN-ILMMHNRGSA-N	0	0	485.540	3.579	50	30		JHEARN
COc1ccccc1/C=c1/s/c(=C(\C#N)C(=O)Nc2ccc(Cl)cc2)n(-c2ccccc2)c1=O	ZINC000002416200	554195023	/nfs/dbraw/zinc/19/50/23/554195023.db2.gz	OBICJSKUFXJYOA-UDHMRXHWSA-N	0	0	487.968	3.703	50	30		JHEARN
COC(=O)c1ccc(/C=N/n2c(N)c(S(=O)(=O)c3cccc(C)c3)c3nc4ccccc4nc32)cc1	ZINC000002426149	554201474	/nfs/dbraw/zinc/20/14/74/554201474.db2.gz	CCCSLPAGNOPGAM-RWPZCVJISA-N	0	0	499.552	3.977	50	30		JHEARN
COc1ccc(C(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccc(C)cc3)cc2)cc1OC	ZINC000002585027	554237931	/nfs/dbraw/zinc/23/79/31/554237931.db2.gz	WXZFKIWJIDCKOI-BUVRLJJBSA-N	0	0	454.504	3.544	50	30		JHEARN
C=CCSc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)s1	ZINC000002661335	554274828	/nfs/dbraw/zinc/27/48/28/554274828.db2.gz	REZIEXMKYMDLMH-UHFFFAOYSA-N	0	0	472.617	3.816	50	30		JHEARN
C=CCn1c(=O)c2c(nc1SCc1ccc(C(=O)NCCO)cc1)sc1c2CCCC1	ZINC000002675172	554280140	/nfs/dbraw/zinc/28/01/40/554280140.db2.gz	MAMZGGGCNXRZDQ-UHFFFAOYSA-N	0	0	455.605	3.537	50	30		JHEARN
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000002805690	554356333	/nfs/dbraw/zinc/35/63/33/554356333.db2.gz	CGUHWNAREWAALB-ZHRRBRCNSA-N	0	0	452.463	3.739	50	30		JHEARN
C=CCOc1c(I)cc(/C=c2/sc3nc4ccccc4n3c2=O)cc1OC	ZINC000006239292	554520656	/nfs/dbraw/zinc/52/06/56/554520656.db2.gz	RNLONPWYHCGMNT-GZTJUZNOSA-N	0	0	490.322	3.635	50	30		JHEARN
COc1ccc(CN=Nc2nc(NCc3ccccc3)nc(N(C)C)n2)cc1Br	ZINC000006878717	554560233	/nfs/dbraw/zinc/56/02/33/554560233.db2.gz	BEGFOWRHVRKJPE-YDZHTSKRSA-N	0	0	456.348	3.767	50	30		JHEARN
CCC[C@@H]1S/C(=N/N=C/c2cc(C)ccc2OS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)NC1=O	ZINC000008387252	554570276	/nfs/dbraw/zinc/57/02/76/554570276.db2.gz	HNPAAFFCJYLONK-OZNZCJATSA-N	0	0	490.563	3.701	50	30		JHEARN
C#CCOc1cc(Br)c(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1OC	ZINC000008396375	554571259	/nfs/dbraw/zinc/57/12/59/554571259.db2.gz	AJPWDVORXITZKK-RQZCQDPDSA-N	0	0	459.271	3.702	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccnc1	ZINC000008415663	554578811	/nfs/dbraw/zinc/57/88/11/554578811.db2.gz	XQOAPPQSJLUJBM-TUACAJSNSA-N	0	0	490.556	3.804	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccn1	ZINC000008416300	554579019	/nfs/dbraw/zinc/57/90/19/554579019.db2.gz	SHUOOULDQALPKB-CTUHWIOQSA-N	0	0	490.556	3.804	50	30		JHEARN
CCOC(=O)C1=C(Nc2ccc(OC)cc2)SC(=Cc2ccc(OCC(=O)OC)c(OC)c2)C1=O	ZINC000008438474	554589514	/nfs/dbraw/zinc/58/95/14/554589514.db2.gz	ZUAKZIHSRIHSOB-MOSHPQCFSA-N	0	0	499.541	3.799	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1	ZINC000008740968	554643265	/nfs/dbraw/zinc/64/32/65/554643265.db2.gz	IKMYANIBFAFSGK-QHCPKHFHSA-N	0	0	490.512	3.895	50	30		JHEARN
COc1cccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc(I)cc3)S2)c1	ZINC000008742531	554645149	/nfs/dbraw/zinc/64/51/49/554645149.db2.gz	NKIYBPKNMGKWEM-BWORXHKJSA-N	0	0	495.342	3.890	50	30		JHEARN
COc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)cc(OC)c1OC	ZINC000008744179	554647175	/nfs/dbraw/zinc/64/71/75/554647175.db2.gz	FUOHWOUDNQFECB-FQEVSTJZSA-N	0	0	466.515	3.947	50	30		JHEARN
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@@H]3c3ccc(C)cc3)oc21	ZINC000008837325	554738082	/nfs/dbraw/zinc/73/80/82/554738082.db2.gz	MOEZWWDKXQRGTL-ZHHPLPSFSA-N	0	0	476.529	3.504	50	30		JHEARN
CCCOc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	ZINC000008857756	554754424	/nfs/dbraw/zinc/75/44/24/554754424.db2.gz	YZCRSTHWDHEASP-XMMPIXPASA-N	0	0	464.562	3.776	50	30		JHEARN
C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1	ZINC000008859952	554756408	/nfs/dbraw/zinc/75/64/08/554756408.db2.gz	FCSGRDXTAFHZMA-HSZRJFAPSA-N	0	0	482.964	3.815	50	30		JHEARN
C[C@@H]1CN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccc(Cl)cc2)C[C@@H](C)O1	ZINC000008871171	554766362	/nfs/dbraw/zinc/76/63/62/554766362.db2.gz	BGMBOBFWENOTFP-STXHMFSFSA-N	0	0	456.955	3.935	50	30		JHEARN
Cc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Br)c2)cc1	ZINC000008871829	554767614	/nfs/dbraw/zinc/76/76/14/554767614.db2.gz	KMMQXJGXGJKPDW-NRFANRHFSA-N	0	0	485.378	3.668	50	30		JHEARN
O=[N+]([O-])c1cc(C=NN=c2nc(N3CCCCC3)[nH]c(N3CCCCC3)n2)ccc1Br	ZINC000008872022	554768154	/nfs/dbraw/zinc/76/81/54/554768154.db2.gz	XPXCNXFGUKPWKI-HYARGMPZSA-N	0	0	489.378	3.969	50	30		JHEARN
CCOc1cc(C#N)cc(Br)c1OC(=O)/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2	ZINC000008881373	554776447	/nfs/dbraw/zinc/77/64/47/554776447.db2.gz	UDMAOKSZRJUUPA-ONEGZZNKSA-N	0	0	461.224	3.975	50	30		JHEARN
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000008892652	554781010	/nfs/dbraw/zinc/78/10/10/554781010.db2.gz	SSBJLWFZEKARQR-XMMPIXPASA-N	0	0	482.552	3.915	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)c(C)c1	ZINC000008926657	554823767	/nfs/dbraw/zinc/82/37/67/554823767.db2.gz	CRUSFGLJWLAMSY-DEOSSOPVSA-N	0	0	482.552	3.833	50	30		JHEARN
COc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc3ccccc32)cc1	ZINC000008926815	554824089	/nfs/dbraw/zinc/82/40/89/554824089.db2.gz	PSXCXBHUJCBZAE-VWLOTQADSA-N	0	0	472.541	3.759	50	30		JHEARN
Cc1ccc(C)c(Nc2nc(N=NCc3cc(Br)ccc3O)nc(N3CCOCC3)n2)c1	ZINC000008935090	554829950	/nfs/dbraw/zinc/82/99/50/554829950.db2.gz	UCVFZPUGBXVRHC-ZMOGYAJESA-N	0	0	498.385	3.983	50	30		JHEARN
CCn1cc(C(=O)Nc2ccc(C#N)c(Cl)c2)c(=O)c2cc(F)c(N3CCN(C(C)=O)CC3)cc21	ZINC000008965789	554840970	/nfs/dbraw/zinc/84/09/70/554840970.db2.gz	XNQHJAYEYGDSPC-UHFFFAOYSA-N	0	0	495.942	3.606	50	30		JHEARN
C=CCn1c2ccccc2nc1SCc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1CC	ZINC000008965862	554841279	/nfs/dbraw/zinc/84/12/79/554841279.db2.gz	INLCGESZRIUBFM-UHFFFAOYSA-N	0	0	497.646	3.905	50	30		JHEARN
COc1cc(C2=NO[C@@]3(c4ccccc4NC3=O)[C@@H]2C(=O)c2ccccc2)ccc1OCC#N	ZINC000008994534	554854405	/nfs/dbraw/zinc/85/44/05/554854405.db2.gz	TZDIGRIEKDVVOB-NVQXNPDNSA-N	0	0	453.454	3.679	50	30		JHEARN
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@@H](C)C(=O)Nc3cccc(C#N)c3)o2)c1	ZINC000009126406	554920264	/nfs/dbraw/zinc/92/02/64/554920264.db2.gz	JEYFJAQSFDSYGU-HNNXBMFYSA-N	0	0	485.591	3.758	50	30		JHEARN
CN(C)CCN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccccc2)c2ccccc2S1(=O)=O	ZINC000009206641	554975852	/nfs/dbraw/zinc/97/58/52/554975852.db2.gz	YUSIFMXRNKENRR-UHFFFAOYSA-N	0	0	476.554	3.661	50	30		JHEARN
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)/C=C/c4ccccc4)n(Cc4ccco4)c3nc12	ZINC000009222272	554991119	/nfs/dbraw/zinc/99/11/19/554991119.db2.gz	KKLIVYKTALJTQS-APZKSCEYSA-N	0	0	461.481	3.611	50	30		JHEARN
C[C@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)N[C@H](c2ccccc2)c2ccc(Cl)cc2)C1=O	ZINC000009222569	554991856	/nfs/dbraw/zinc/99/18/56/554991856.db2.gz	OYAGWMOUMIBEKH-ZEQKJWHPSA-N	0	0	472.932	3.884	50	30		JHEARN
N#Cc1ccsc1NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1	ZINC000009283322	555054316	/nfs/dbraw/zinc/05/43/16/555054316.db2.gz	OXIUOPHKTLPANG-UHFFFAOYSA-N	0	0	489.604	3.575	50	30		JHEARN
C[C@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1C	ZINC000009305034	555078042	/nfs/dbraw/zinc/07/80/42/555078042.db2.gz	MJNXOPJEXIDUQC-AWEZNQCLSA-N	0	0	480.619	3.849	50	30		JHEARN
COc1ccc(-c2nc(SCC(=O)Nc3c(C#N)c(C)c(C)n3C[C@H]3CCCO3)n[nH]2)cc1	ZINC000009336660	555104457	/nfs/dbraw/zinc/10/44/57/555104457.db2.gz	OKMJCLFIUOQHAE-GOSISDBHSA-N	0	0	466.567	3.680	50	30		JHEARN
CC1CCN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)CC1	ZINC000009355005	555119401	/nfs/dbraw/zinc/11/94/01/555119401.db2.gz	NWAXOISEKMMJRR-UHFFFAOYSA-N	0	0	489.391	3.750	50	30		JHEARN
COc1ccc(NC(=O)CN2CCN(c3nc(-c4ccccc4)c4c(c3C#N)CCC4)CC2)c(OC)c1	ZINC000009410434	555176704	/nfs/dbraw/zinc/17/67/04/555176704.db2.gz	GWDUCIVESZEQOX-UHFFFAOYSA-N	0	0	497.599	3.887	50	30		JHEARN
CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)SC(=Cc2cc(OC)c(O)c(OC)c2)C1=O	ZINC000009435157	555205882	/nfs/dbraw/zinc/20/58/82/555205882.db2.gz	GRBRWCCHMNSHAX-BOPFTXTBSA-N	0	0	472.475	3.861	50	30		JHEARN
CC1(C)Cc2c(C#N)c(Nc3ccccc3)n3c(SCC(=O)N4CCCC4)nnc3c2CO1	ZINC000009446738	555219877	/nfs/dbraw/zinc/21/98/77/555219877.db2.gz	QUWMKAASUGUWRC-UHFFFAOYSA-N	0	0	462.579	3.910	50	30		JHEARN
N#Cc1ccccc1Sc1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	ZINC000009466376	555242240	/nfs/dbraw/zinc/24/22/40/555242240.db2.gz	CUSRUUJXSUORIH-UHFFFAOYSA-N	0	0	481.574	3.995	50	30		JHEARN
CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@H]2CCCO2)nnc1-c1ccncc1	ZINC000009516809	555308956	/nfs/dbraw/zinc/30/89/56/555308956.db2.gz	JNGXUHVGXOLUQJ-GOSISDBHSA-N	0	0	465.583	3.560	50	30		JHEARN
CCOc1ccc(C(=O)NCC(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1OCC	ZINC000009544413	555335560	/nfs/dbraw/zinc/33/55/60/555335560.db2.gz	AJRVPOPNISFORX-UHFFFAOYSA-N	0	0	499.589	3.598	50	30		JHEARN
N#Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2Cl)C3=O)cc1	ZINC000013148390	555349056	/nfs/dbraw/zinc/34/90/56/555349056.db2.gz	SVXVEZKDTXIZJI-UHFFFAOYSA-N	0	0	459.845	3.808	50	30		JHEARN
CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2sccc2C#N)c1	ZINC000009663347	555370805	/nfs/dbraw/zinc/37/08/05/555370805.db2.gz	UGTCKVMKLUUGDB-UHFFFAOYSA-N	0	0	469.544	3.630	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1	ZINC000013426836	555399983	/nfs/dbraw/zinc/39/99/83/555399983.db2.gz	MKKFNRBHCCJTTO-QFIPXVFZSA-N	0	0	470.953	3.649	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(O)c(OC)c1	ZINC000013548473	555490558	/nfs/dbraw/zinc/49/05/58/555490558.db2.gz	XSDDBKLLPJPOBX-HSZRJFAPSA-N	0	0	469.534	3.969	50	30		JHEARN
COc1ccc(C=Nn2c(=O)[nH]c3c4cc(F)ccc4[nH]c3c2=O)cc1CSc1ccccn1	ZINC000013569219	555507487	/nfs/dbraw/zinc/50/74/87/555507487.db2.gz	SVWPSSXZDVKEOA-KKMKTNMSSA-N	0	0	475.505	3.888	50	30		JHEARN
C=CCn1c(SCC(=O)N2CCN(C)CC2)nnc1-c1cc2cc(Br)ccc2o1	ZINC000019852392	555511461	/nfs/dbraw/zinc/51/14/61/555511461.db2.gz	AUUUBPMPQDGFIA-UHFFFAOYSA-N	0	0	476.400	3.506	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1	ZINC000019885047	555528380	/nfs/dbraw/zinc/52/83/80/555528380.db2.gz	PTMWIGIWLVSQCP-OAQYLSRUSA-N	0	0	485.924	3.549	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1	ZINC000019885049	555528460	/nfs/dbraw/zinc/52/84/60/555528460.db2.gz	PTMWIGIWLVSQCP-NRFANRHFSA-N	0	0	485.924	3.549	50	30		JHEARN
N#Cc1c2c(c(-c3ccccc3)nc1N1CCN(CC(=O)NCc3ccccc3)CC1)CCC2	ZINC000013609842	555533446	/nfs/dbraw/zinc/53/34/46/555533446.db2.gz	MFHIHYRCVIAHQH-UHFFFAOYSA-N	0	0	451.574	3.547	50	30		JHEARN
COc1ccc(Br)cc1C=NNC(=N)NN=Cc1cc(Br)ccc1OC	ZINC000019898200	555533567	/nfs/dbraw/zinc/53/35/67/555533567.db2.gz	CBMRLGXIFONGPN-VGENTYGXSA-N	0	0	483.164	3.711	50	30		JHEARN
CCOC(=O)c1cccc(N2CC(=O)C(c3nc(-c4ccc(OC)c(OC)c4)cs3)=C2N)c1	ZINC000013731999	555604156	/nfs/dbraw/zinc/60/41/56/555604156.db2.gz	LZXPWMLKOJXGKV-UHFFFAOYSA-N	0	0	465.531	3.721	50	30		JHEARN
C[C@@H]1CN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2cccc(Cl)c2)C[C@H](C)O1	ZINC000013758908	555611904	/nfs/dbraw/zinc/61/19/04/555611904.db2.gz	RRFQSTHCJTWXSZ-QEEYODRMSA-N	0	0	456.955	3.935	50	30		JHEARN
CCOc1ccccc1/C=c1/s/c(=C(\C#N)C(=O)N[C@@H](C)c2ccccc2)n(-c2ccccc2)c1=O	ZINC000013807426	555624034	/nfs/dbraw/zinc/62/40/34/555624034.db2.gz	RFEXXKFFKLUVTR-OJAOSNPXSA-N	0	0	495.604	3.678	50	30		JHEARN
C[C@@H]1C[C@H](C)CN(C2=C(NS(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)C1	ZINC000013810243	555625491	/nfs/dbraw/zinc/62/54/91/555625491.db2.gz	KSUCAOVDWMLSGP-GASCZTMLSA-N	0	0	458.967	3.887	50	30		JHEARN
C[C@H](Sc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2)C(=O)Nc1ccccc1	ZINC000020080830	555629765	/nfs/dbraw/zinc/62/97/65/555629765.db2.gz	CIWSPXZOMFTVGR-INIZCTEOSA-N	0	0	452.580	3.760	50	30		JHEARN
C=CCN1C(C(=O)c2ccccc2)=C(NC(=O)c2ccccc2O)c2ccccc2S1(=O)=O	ZINC000013893105	555640933	/nfs/dbraw/zinc/64/09/33/555640933.db2.gz	IUXYDJGNQJJTOH-UHFFFAOYSA-N	0	0	460.511	3.564	50	30		JHEARN
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCCC(=O)Nc1ccccc1	ZINC000013944993	555657341	/nfs/dbraw/zinc/65/73/41/555657341.db2.gz	HGOPENSOSCBRSB-UHFFFAOYSA-N	0	0	451.552	3.524	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2ccccc2C(=O)NCc2ccco2)nnc1-c1ccncc1	ZINC000014023083	555673966	/nfs/dbraw/zinc/67/39/66/555673966.db2.gz	XVSDULOGXVACML-UHFFFAOYSA-N	0	0	474.546	3.780	50	30		JHEARN
COc1ccc(C(=O)Cc2nc3ccc(C(=O)NCc4cccc(OC)c4)cc3[nH]c2=O)cc1	ZINC000020156479	555676213	/nfs/dbraw/zinc/67/62/13/555676213.db2.gz	DBSUZHFUFXYHCL-UCQKPKSFSA-N	0	0	457.486	3.765	50	30		JHEARN
Cc1nc(COc2ccc(C(=O)Nc3cccc(S(=O)(=O)N=C4CCCN4)c3)cc2)cs1	ZINC000014161557	555716193	/nfs/dbraw/zinc/71/61/93/555716193.db2.gz	VLZYLOXJYJZHCZ-UHFFFAOYSA-N	0	0	470.576	3.753	50	30		JHEARN
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4cccc(C(F)(F)F)c4)o3)CC2)cc1	ZINC000010451898	555716773	/nfs/dbraw/zinc/71/67/73/555716773.db2.gz	JOHGIGHUAQGCTP-UHFFFAOYSA-N	0	0	489.475	3.984	50	30		JHEARN
CC(C)n1c2nc3ccccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccccc1Br	ZINC000011690799	555800014	/nfs/dbraw/zinc/80/00/14/555800014.db2.gz	TVNBFIKKWKBMNY-LGUFXXKBSA-N	0	0	462.307	3.605	50	30		JHEARN
C=C(Cl)CSc1nnc(CNS(=O)(=O)Cc2ccccc2)n1-c1ccc(OC)cc1	ZINC000014994709	555842665	/nfs/dbraw/zinc/84/26/65/555842665.db2.gz	JVBSNFYOYBXRSP-UHFFFAOYSA-N	0	0	465.000	3.740	50	30		JHEARN
N#Cc1ccc(CN2CCN(Cc3nc(=O)c4c(-c5ccc(F)cc5)csc4[nH]3)CC2)cc1	ZINC000022226116	555885576	/nfs/dbraw/zinc/88/55/76/555885576.db2.gz	UXYANABWRXULHP-UHFFFAOYSA-N	0	0	459.550	3.980	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(O)c(OC)c1	ZINC000012139769	555916201	/nfs/dbraw/zinc/91/62/01/555916201.db2.gz	ZMPRRAIYBIUMFA-BKAZIGDYSA-N	0	0	483.561	3.890	50	30		JHEARN
COc1cccc(OCc2nnc(SCCC(=O)Nc3sc4c(c3C#N)CCCC4)n2N)c1	ZINC000022282773	555917302	/nfs/dbraw/zinc/91/73/02/555917302.db2.gz	YYCNDAOEAQXXQA-UHFFFAOYSA-N	0	0	484.607	3.512	50	30		JHEARN
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)oc1N1CCN(c2ccccc2)CC1	ZINC000012421074	555978190	/nfs/dbraw/zinc/97/81/90/555978190.db2.gz	UFXLWLZGYXQPRV-UHFFFAOYSA-N	0	0	477.590	3.714	50	30		JHEARN
COc1ccc(CCNc2oc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)nc2C#N)cc1OC	ZINC000012421164	555978473	/nfs/dbraw/zinc/97/84/73/555978473.db2.gz	HCAZQQDMCRKWHH-UHFFFAOYSA-N	0	0	482.562	3.670	50	30		JHEARN
C=CCn1c(Cc2csc(NC(=O)[C@@H](NC(=O)c3cccs3)C(C)C)n2)n[nH]c1=S	ZINC000023099689	556008086	/nfs/dbraw/zinc/00/80/86/556008086.db2.gz	YBRBNAAEWVWBPS-HNNXBMFYSA-N	0	0	462.626	3.629	50	30		JHEARN
Cc1cc2nc(C)c(CCC(=O)OCC(=O)Nc3c(C#N)c(C)c(C)n3Cc3ccco3)c(C)n2n1	ZINC000023329112	556042023	/nfs/dbraw/zinc/04/20/23/556042023.db2.gz	MWASWGTZQQJJOC-UHFFFAOYSA-N	0	0	488.548	3.700	50	30		JHEARN
N#Cc1ccc(CN2CCCN(C(=O)[C@H](Cc3ccccc3)NC(=O)c3cccs3)CC2)cc1	ZINC000023450966	556065595	/nfs/dbraw/zinc/06/55/95/556065595.db2.gz	UPBQIHSETXCAHY-DEOSSOPVSA-N	0	0	472.614	3.695	50	30		JHEARN
COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)c1	ZINC000015934781	556071987	/nfs/dbraw/zinc/07/19/87/556071987.db2.gz	LQLVDWVSBHPAJZ-ODXCJYRJSA-N	0	0	463.515	3.961	50	30		JHEARN
CCOC(=O)C1=C(COC(=O)c2cc(C3CC3)nc(SC)c2C#N)NC(=O)N[C@@H]1c1cccs1	ZINC000012577984	556076919	/nfs/dbraw/zinc/07/69/19/556076919.db2.gz	QGXBPVARQWUYTK-LJQANCHMSA-N	0	0	498.586	3.642	50	30		JHEARN
C=CCOc1cccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCN2CCOCC2)c1	ZINC000024147977	556124442	/nfs/dbraw/zinc/12/44/42/556124442.db2.gz	OISSTHKSSLVDRT-DEOSSOPVSA-N	0	0	478.520	3.764	50	30		JHEARN
C=CCn1c(COc2ccccc2F)nnc1SCC(=O)N1CCN(Cc2cccc(C)c2)CC1	ZINC000025052509	556175264	/nfs/dbraw/zinc/17/52/64/556175264.db2.gz	YCTFTTGQIKSBON-UHFFFAOYSA-N	0	0	495.624	3.927	50	30		JHEARN
COc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000017138534	556224398	/nfs/dbraw/zinc/22/43/98/556224398.db2.gz	ORZCSGVZPMCBKW-VWLOTQADSA-N	0	0	494.588	3.783	50	30		JHEARN
COc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)c(C)c1	ZINC000017162698	556229747	/nfs/dbraw/zinc/22/97/47/556229747.db2.gz	PPEUSHDILINGHA-JOCHJYFZSA-N	0	0	470.953	3.568	50	30		JHEARN
O=C(Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1)c1ccc(Br)cc1	ZINC000013038133	556235035	/nfs/dbraw/zinc/23/50/35/556235035.db2.gz	WVVURWIOHYPHEN-UHFFFAOYSA-N	0	0	450.358	3.952	50	30		JHEARN
C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S/C1=N/c1cccc([N+](=O)[O-])c1	ZINC000017242608	556243585	/nfs/dbraw/zinc/24/35/85/556243585.db2.gz	GRCHOACPFFIEIR-UAFUQJIBSA-N	0	0	455.452	3.649	50	30		JHEARN
C=CCN(CC(=O)N[C@H](C)c1ccc2ccccc2c1)S(=O)(=O)c1ccc(NC(C)=O)cc1	ZINC000013062987	556258601	/nfs/dbraw/zinc/25/86/01/556258601.db2.gz	OUWBOCJYRPSCKA-GOSISDBHSA-N	0	0	465.575	3.852	50	30		JHEARN
N=C(NN=Cc1ccc2c(c1)OCO2)S[C@@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1=O	ZINC000018129725	556292194	/nfs/dbraw/zinc/29/21/94/556292194.db2.gz	FTQJIXUGLHTOFJ-QUFQGFDCSA-N	0	0	465.318	3.646	50	30		JHEARN
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@H]3c2cc(OC)c(O)c(OC)c2)cc1OC	ZINC000018197101	556303755	/nfs/dbraw/zinc/30/37/55/556303755.db2.gz	VRBFUXHGLJOMTM-ZSEKCTLFSA-N	0	0	493.516	3.814	50	30		JHEARN
COc1ccc([C@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@@H]3c3ccc(Cl)cc3)C2)cc1OC	ZINC000018196991	556303853	/nfs/dbraw/zinc/30/38/53/556303853.db2.gz	AQFDESNXCRDLET-SPLOXXLWSA-N	0	0	451.914	3.947	50	30		JHEARN
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@H]3c2cccc(OC)c2O)cc1OC	ZINC000018197773	556304499	/nfs/dbraw/zinc/30/44/99/556304499.db2.gz	JFDPARCZVLHYJW-RBZFPXEDSA-N	0	0	463.490	3.805	50	30		JHEARN
COc1ccc([C@@H]2C3C(=O)C[C@@H](c4cc(OC)c(OC)c(OC)c4)CC3=Nc3ncnn32)cc1	ZINC000018198176	556305043	/nfs/dbraw/zinc/30/50/43/556305043.db2.gz	MPWYUONVUQWLPO-NPMXOYFQSA-N	0	0	462.506	3.728	50	30		JHEARN
COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3cc(OC)c(OC)cc3OC)C2)cc1OC	ZINC000018198467	556305557	/nfs/dbraw/zinc/30/55/57/556305557.db2.gz	BCTAEWVUZULHHE-BZQUYTCOSA-N	0	0	492.532	3.737	50	30		JHEARN
COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3cc(OC)c(OC)cc3OC)C2)cc1OC	ZINC000018198462	556305624	/nfs/dbraw/zinc/30/56/24/556305624.db2.gz	BCTAEWVUZULHHE-ODCWNRFASA-N	0	0	492.532	3.737	50	30		JHEARN
CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@@]23c2ccccc2N(CCC)C3=O)cc1	ZINC000027988042	556311375	/nfs/dbraw/zinc/31/13/75/556311375.db2.gz	ZYNUZQSEBFSRPS-NDEPHWFRSA-N	0	0	491.588	3.526	50	30		JHEARN
Cc1cc(/C=C2\S/C(=N\c3ccccc3)NC2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1	ZINC000018254848	556316979	/nfs/dbraw/zinc/31/69/79/556316979.db2.gz	ODRSSOQWOHNABY-MOSHPQCFSA-N	0	0	452.561	3.633	50	30		JHEARN
C=CCN(CC(=O)Nc1sc2c(c1C(=O)OCC)CCCC2)S(=O)(=O)c1ccccc1	ZINC000013117739	556328840	/nfs/dbraw/zinc/32/88/40/556328840.db2.gz	BNMFKGPUEZEQTL-UHFFFAOYSA-N	0	0	462.593	3.619	50	30		JHEARN
N#CCCN(C(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccccc1	ZINC000013129524	556352660	/nfs/dbraw/zinc/35/26/60/556352660.db2.gz	GDSBHBLGMRZJOC-DTQAZKPQSA-N	0	0	495.601	3.755	50	30		JHEARN
Cc1c(C)n(Cc2cccs2)c(NC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)c1C#N	ZINC000013130448	556355480	/nfs/dbraw/zinc/35/54/80/556355480.db2.gz	KZCDBJQHLUZRAU-UHFFFAOYSA-N	0	0	453.568	3.526	50	30		JHEARN
Cc1ccc(CN=Nc2nc(Nc3cccc(Br)c3)nc(N3CCOCC3)n2)cc1	ZINC000030295605	556364899	/nfs/dbraw/zinc/36/48/99/556364899.db2.gz	PAFAQEGOAPAWEK-UCQKPKSFSA-N	0	0	468.359	3.969	50	30		JHEARN
N#Cc1ccc(CN2CCN(Cc3nnc(C(=O)Nc4ccc(Cl)cc4)s3)CC2)cc1	ZINC000032850964	556510943	/nfs/dbraw/zinc/51/09/43/556510943.db2.gz	LSVLJEGQFOOTFH-UHFFFAOYSA-N	0	0	452.971	3.633	50	30		JHEARN
CC(C)n1nccc1N(CC(=O)N(CCC#N)c1ccccc1)S(=O)(=O)c1ccccc1	ZINC000032925470	556542279	/nfs/dbraw/zinc/54/22/79/556542279.db2.gz	SPZXMYXMFULEFS-UHFFFAOYSA-N	0	0	451.552	3.606	50	30		JHEARN
CCOC(=O)c1c(NC(=O)/C=C/c2cc(Cl)c(OC)c(OCC)c2)c(C#N)cn1CCOC	ZINC000032925803	556542585	/nfs/dbraw/zinc/54/25/85/556542585.db2.gz	ZLUACCHKXSEFLS-BQYQJAHWSA-N	0	0	475.929	3.895	50	30		JHEARN
O=[N+]([O-])c1ccc(Nc2nc(N=NCc3ccccc3Br)nc(N3CCOCC3)n2)cc1	ZINC000032926555	556543692	/nfs/dbraw/zinc/54/36/92/556543692.db2.gz	YTCLCFQFBHFPHB-XKZIYDEJSA-N	0	0	499.329	3.569	50	30		JHEARN
N#Cc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OCC(F)(F)F)cc1	ZINC000008694077	562954611	/nfs/dbraw/zinc/95/46/11/562954611.db2.gz	CSJGIJSXSKQPOK-UHFFFAOYSA-N	0	0	453.442	3.536	50	30		JHEARN
CC(C)CN(C(=O)COC(=O)c1ccccc1Sc1ccccc1C#N)[C@H]1CCS(=O)(=O)C1	ZINC000008694183	562954693	/nfs/dbraw/zinc/95/46/93/562954693.db2.gz	NIHSJQIXHWDCRR-IBGZPJMESA-N	0	0	486.615	3.538	50	30		JHEARN
COc1ccc(OC)c(C=CC(=O)Nc2cccc(S(=O)(=O)N=C3CCCCCN3)c2)c1	ZINC000036386973	563129005	/nfs/dbraw/zinc/12/90/05/563129005.db2.gz	MLTDUBNILBDPNX-JLHYYAGUSA-N	0	0	457.552	3.607	50	30		JHEARN
O=C(c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1)N1NC(C(F)F)=C[C@@]1(O)C(F)F	ZINC000008454821	569591471	/nfs/dbraw/zinc/59/14/71/569591471.db2.gz	NNULQVDOMTVXAK-MRXNPFEDSA-N	0	0	481.353	3.897	50	30		JHEARN
N#C[C@@H](c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccccc1	ZINC000055412859	569591915	/nfs/dbraw/zinc/59/19/15/569591915.db2.gz	RLRBDWXBAXJUOV-VWLOTQADSA-N	0	0	483.597	3.991	50	30		JHEARN
CCn1nc(C)c(CNC(=NC(=O)c2ccc3c(c2)OCO3)Nc2ccc(OC)c(OC)c2)c1C	ZINC000032971857	569603928	/nfs/dbraw/zinc/60/39/28/569603928.db2.gz	KQAPRUBYSPMHEP-UHFFFAOYSA-N	0	0	479.537	3.664	50	30		JHEARN
COc1ccc(NC(=NC(=O)c2cccc(N(C)C)c2)NCc2c(C)nn(C)c2C)cc1OC	ZINC000032972302	569604274	/nfs/dbraw/zinc/60/42/74/569604274.db2.gz	ZGVQGGDJJOAXNA-UHFFFAOYSA-N	0	0	464.570	3.518	50	30		JHEARN
CCn1nc(C)c(CCNC(=NC(=O)c2cccc(OC)c2OC)Nc2ccccc2OC)c1C	ZINC000032973322	569604881	/nfs/dbraw/zinc/60/48/81/569604881.db2.gz	ISLSUTMIKPRJNT-UHFFFAOYSA-N	0	0	479.581	3.986	50	30		JHEARN
COC(=O)CCCN1C/C(=C\c2csc([N+](=O)[O-])c2)C(=O)/C(=C\c2csc([N+](=O)[O-])c2)C1	ZINC000062637697	569613993	/nfs/dbraw/zinc/61/39/93/569613993.db2.gz	MWISDFDCBKFKSW-OPCYYNASSA-N	0	0	477.520	3.931	50	30		JHEARN
C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CC(=O)N[C@H](C)CCc2ccccc2)c1C	ZINC000064813596	569631994	/nfs/dbraw/zinc/63/19/94/569631994.db2.gz	QXSUWKISRJZSFB-LJQANCHMSA-N	0	0	455.562	3.732	50	30		JHEARN
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(OCC)c1	ZINC000033834236	569635965	/nfs/dbraw/zinc/63/59/65/569635965.db2.gz	BNWHBTYZZQZKBY-FQQGMQMYSA-N	0	0	485.577	3.668	50	30		JHEARN
C=CCN1CCc2c(c(CN(CCOC)C(=O)C3CCCC3)nn2-c2ccccc2OC)C1	ZINC000034762120	569657899	/nfs/dbraw/zinc/65/78/99/569657899.db2.gz	GGVIXEMGSHRYBO-UHFFFAOYSA-N	0	0	452.599	3.590	50	30		JHEARN
C=CCNC(=O)[C@H](CC(C)C)N1CC2=C(C1=O)[C@@H](c1ccccc1C(F)(F)F)NC(=O)N2CC	ZINC000034791476	569660342	/nfs/dbraw/zinc/66/03/42/569660342.db2.gz	XXOPWDJMIWEDLW-FXAWDEMLSA-N	0	0	478.515	3.605	50	30		JHEARN
C=CCNC(=O)[C@@H](C(C)C)N1CC2=C(C1=O)[C@@H](c1cccc(Oc3ccccc3)c1)NC(=O)N2CC	ZINC000034791178	569660370	/nfs/dbraw/zinc/66/03/70/569660370.db2.gz	VZEAPFBAJXUHPO-JWQCQUIFSA-N	0	0	488.588	3.988	50	30		JHEARN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)cc1	ZINC000034876463	569668628	/nfs/dbraw/zinc/66/86/28/569668628.db2.gz	VBOODRDWLXTKFU-QFIXIFRTSA-N	0	0	457.592	3.904	50	30		JHEARN
CN(C(=O)c1ccccc1C(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)C1CCCCC1	ZINC000034888576	569669098	/nfs/dbraw/zinc/66/90/98/569669098.db2.gz	VRWLNLYIQUZWCX-UHFFFAOYSA-N	0	0	482.606	3.814	50	30		JHEARN
COCc1c(C(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)sc2cccc(F)c21	ZINC000035421587	569692385	/nfs/dbraw/zinc/69/23/85/569692385.db2.gz	VCMLKFZGLKOPBF-UHFFFAOYSA-N	0	0	461.540	3.910	50	30		JHEARN
C#CCn1cnc(-c2ccccc2)c1NC(=O)CN(Cc1ccco1)S(=O)(=O)c1ccc(C)cc1	ZINC000072313382	569701892	/nfs/dbraw/zinc/70/18/92/569701892.db2.gz	WJXKTHLBNBQPNA-UHFFFAOYSA-N	0	0	488.569	3.914	50	30		JHEARN
CC[C@H](C)[C@@H](NC(=O)Nc1cccc(C#N)c1)C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1	ZINC000035729435	569709088	/nfs/dbraw/zinc/70/90/88/569709088.db2.gz	RSNKGIKQOLNQET-ORAYPTAESA-N	0	0	478.534	3.980	50	30		JHEARN
C#CCOc1ccc([C@@H]2CC(=O)Nc3nc(SCc4ccccc4C)[nH]c(=O)c32)cc1OC	ZINC000086057001	569716993	/nfs/dbraw/zinc/71/69/93/569716993.db2.gz	OPWGTDQDZSFRAQ-SFHVURJKSA-N	0	0	461.543	3.865	50	30		JHEARN
C#CCOc1ccc([C@@H]2CC(=O)Nc3nc(SCc4ccccc4F)[nH]c(=O)c32)cc1OC	ZINC000086057628	569717464	/nfs/dbraw/zinc/71/74/64/569717464.db2.gz	PQAWFDFVVPRGQD-INIZCTEOSA-N	0	0	465.506	3.696	50	30		JHEARN
N#Cc1ccccc1N1CCN2c3ccc(C(F)(F)F)cc3C[C@H](C(=O)NCC3CC3)[C@@H]2C1	ZINC000035871426	569718847	/nfs/dbraw/zinc/71/88/47/569718847.db2.gz	BLZZOEWHHYJHOC-REWPJTCUSA-N	0	0	454.496	3.971	50	30		JHEARN
C=CCSc1nc2ccccc2n1CN1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1	ZINC000089624071	569719089	/nfs/dbraw/zinc/71/90/89/569719089.db2.gz	GFPLXRNGMBBHDE-UHFFFAOYSA-N	0	0	456.637	3.895	50	30		JHEARN
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccc(O)cc3)ccc2O1	ZINC000094988290	569721439	/nfs/dbraw/zinc/72/14/39/569721439.db2.gz	FZJJGHPHYXHDRU-WAIKUNEKSA-N	0	0	459.502	3.581	50	30		JHEARN
COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC	ZINC000095393473	569722927	/nfs/dbraw/zinc/72/29/27/569722927.db2.gz	LKLXWIJYCMRKGV-HSZRJFAPSA-N	0	0	461.518	3.877	50	30		JHEARN
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1F	ZINC000095875806	569729320	/nfs/dbraw/zinc/72/93/20/569729320.db2.gz	VFJVKBJGCPBUKJ-OAQYLSRUSA-N	0	0	464.453	3.907	50	30		JHEARN
N#Cc1ccccc1S(=O)(=O)Oc1ccc(-c2nc3ccccc3o2)cc1CN1CCOCC1	ZINC000095925073	569729983	/nfs/dbraw/zinc/72/99/83/569729983.db2.gz	CHGKKBJJUQJGET-UHFFFAOYSA-N	0	0	475.526	3.966	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cc(OC)ccc2OC)cc1	ZINC000096101544	569732678	/nfs/dbraw/zinc/73/26/78/569732678.db2.gz	UXZCKXGFZPZHDP-HSZRJFAPSA-N	0	0	477.517	3.578	50	30		JHEARN
COc1ccc(N2N[C@@H]3C=C(C)C(NC=c4c(C)c(C#N)c5nc6ccccc6n5c4=O)=C[C@@H]3N2)cc1	ZINC000096190215	569737170	/nfs/dbraw/zinc/73/71/70/569737170.db2.gz	CDCRUNDMMQIWLE-ZRHKGMEPSA-N	0	0	491.555	3.911	50	30		JHEARN
COc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2ccncc2)cc(OC)c1OC	ZINC000096335817	569740158	/nfs/dbraw/zinc/74/01/58/569740158.db2.gz	RDUXOTDYYSKTMZ-FQEVSTJZSA-N	0	0	466.515	3.947	50	30		JHEARN
COc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2ccc3c(c2)OCO3)cc2c1OCO2	ZINC000096335809	569740195	/nfs/dbraw/zinc/74/01/95/569740195.db2.gz	BDLKJDALXOSBPE-NRFANRHFSA-N	0	0	493.493	3.993	50	30		JHEARN
Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@]2(C#N)C(=N)NC(ON=C3CCCCC3)(ON=C3CCCCC3)[C@@]21C#N	ZINC000097960660	569747954	/nfs/dbraw/zinc/74/79/54/569747954.db2.gz	HSBYADFOPVWUBC-ZNZIZOMTSA-N	0	0	499.575	3.916	50	30		JHEARN
COc1cccc(/N=C2/S[C@H](C(=O)Nc3ccc(I)cc3)CC(=O)N2C)c1	ZINC000100369532	569758209	/nfs/dbraw/zinc/75/82/09/569758209.db2.gz	BAPDGXJHYCMEFD-QKDOTCOFSA-N	0	0	495.342	3.890	50	30		JHEARN
CCCCCCCCCCCCn1c(S[C@H](C)C(=O)OC)nc2c1c(=O)[nH]c(=O)n2C	ZINC000100692774	569766905	/nfs/dbraw/zinc/76/69/05/569766905.db2.gz	WNTKONYUJCKNHN-MRXNPFEDSA-N	0	0	452.621	3.998	50	30		JHEARN
Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)C=C([O-])c1cccc(NC2=CC(=O)C(=O)c3ccccc32)c1	ZINC000100721599	569767633	/nfs/dbraw/zinc/76/76/33/569767633.db2.gz	CWDFKAFCGXUUAU-UHFFFAOYSA-N	0	0	497.463	3.902	50	30		JHEARN
C#CCOC[C@@H](O)CN(CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1	ZINC000036346159	569768962	/nfs/dbraw/zinc/76/89/62/569768962.db2.gz	XQLFBJDXEQUOLK-DEOSSOPVSA-N	0	0	463.578	3.741	50	30		JHEARN
Cc1ccc(N2/C(=N\C(=O)c3ccc(Br)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000100879768	569774054	/nfs/dbraw/zinc/77/40/54/569774054.db2.gz	JPGIZRDFORGMQJ-JROKQLJMSA-N	0	0	465.394	3.673	50	30		JHEARN
C[C@@H]1C[C@H](C)CN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCc2ccc3c(c2)OCO3)C1	ZINC000036395108	569774858	/nfs/dbraw/zinc/77/48/58/569774858.db2.gz	LPHKLNWUCJZICA-SCTDSRPQSA-N	0	0	457.534	3.764	50	30		JHEARN
C#CCn1c2c(cccc2OC)s/c1=N\C(=O)c1ccc(S(=O)(=O)N(C)CCCC)cc1	ZINC000100910440	569775179	/nfs/dbraw/zinc/77/51/79/569775179.db2.gz	OASXVUGEZUWQSI-VHXPQNKSSA-N	0	0	471.604	3.506	50	30		JHEARN
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/S(=O)(=O)c1ccc(C)cc1	ZINC000100918754	569775750	/nfs/dbraw/zinc/77/57/50/569775750.db2.gz	RVVIOWBNYMRWEU-JQBIEYAESA-N	0	0	477.995	3.852	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NC[C@H]3CCCO3)N2[C@H]1c1ccc(F)cc1	ZINC000100934717	569776441	/nfs/dbraw/zinc/77/64/41/569776441.db2.gz	KOLZFWAUECZMCQ-KNQAVFIVSA-N	0	0	471.554	3.815	50	30		JHEARN
C=CCOC(=O)C1=C(C)Nc2nc(SCCC)[nH]c(=O)c2[C@H]1c1ccc(C(=O)OC)cc1	ZINC000100951239	569777715	/nfs/dbraw/zinc/77/77/15/569777715.db2.gz	KSHIHTXYMWKRQX-KRWDZBQOSA-N	0	0	455.536	3.619	50	30		JHEARN
CCN1C(=O)/C(=C/c2ccc(O)cc2O)S/C1=N/S(=O)(=O)c1ccc(Br)cc1	ZINC000100974138	569778302	/nfs/dbraw/zinc/77/83/02/569778302.db2.gz	IYSFVEHGJBAVPE-TXZCWDHISA-N	0	0	483.365	3.541	50	30		JHEARN
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)[C@@H](C(=O)C=Cc1ccccc1)[C@@H]1OC(=O)c2ccccc21	ZINC000101078152	569781645	/nfs/dbraw/zinc/78/16/45/569781645.db2.gz	NADTWEFFTYQYFR-SZCKPBGQSA-N	0	0	495.447	3.784	50	30		JHEARN
C=CCOc1ccc(C2=NO[C@@H]3[C@@H]4C[C@H]([C@H]23)[C@H]2C(=O)N(c3ccc(C(=O)OCC)cc3)C(=O)[C@@H]42)cc1	ZINC000101333403	569793519	/nfs/dbraw/zinc/79/35/19/569793519.db2.gz	YHCCAUNSAWOGQL-SYQKRSDNSA-N	0	0	486.524	3.603	50	30		JHEARN
COc1cc(-c2cc3n(c(=N)c2C#N)CCc2cc4c(cc2-3)OCO4)cc(Br)c1O	ZINC000101349542	569794007	/nfs/dbraw/zinc/79/40/07/569794007.db2.gz	YNTKVNUCGRPZJW-UHFFFAOYSA-N	0	0	466.291	3.935	50	30		JHEARN
COc1cc2c(cc1OC)C(=CC(=O)c1ccc(S(=O)(=O)N3CCCCCC3)cc1)NCC2	ZINC000102594329	569814429	/nfs/dbraw/zinc/81/44/29/569814429.db2.gz	PDDMADQGRQNHCA-OQKWZONESA-N	0	0	470.591	3.638	50	30		JHEARN
N#Cc1nc(-c2ccco2)oc1N1CCN(Cc2cc3c(cc2Br)OCCO3)CC1	ZINC000040063277	569815371	/nfs/dbraw/zinc/81/53/71/569815371.db2.gz	TXDVOKNQHPOSCZ-UHFFFAOYSA-N	0	0	471.311	3.662	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1OC	ZINC000102865492	569825658	/nfs/dbraw/zinc/82/56/58/569825658.db2.gz	AYLFXSPMDJMZPH-MOBKVPTQSA-N	0	0	475.457	3.629	50	30		JHEARN
CN(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)cc1	ZINC000102869001	569825754	/nfs/dbraw/zinc/82/57/54/569825754.db2.gz	AHXXPPDCPXSUIS-ZHHPLPSFSA-N	0	0	460.486	3.739	50	30		JHEARN
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(Cl)c2)s1	ZINC000102930302	569828110	/nfs/dbraw/zinc/82/81/10/569828110.db2.gz	LXMYGGXWDHYOMU-LFVOPCPISA-N	0	0	475.998	3.557	50	30		JHEARN
C[NH+](C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cccc(Br)c1	ZINC000104199644	569842869	/nfs/dbraw/zinc/84/28/69/569842869.db2.gz	CGKCHWZGEXFFEO-LFVOPCPISA-N	0	0	461.331	3.962	50	30		JHEARN
COc1cc(OC)cc(C(=O)N=C(NCc2ccncc2)Nc2ccc(OC)c(OC)c2)c1	ZINC000045940716	569840499	/nfs/dbraw/zinc/84/04/99/569840499.db2.gz	AKLXZPWAIJKGOF-UHFFFAOYSA-N	0	0	450.495	3.514	50	30		JHEARN
CC(=O)Nc1cccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccc(Br)cc2)c1	ZINC000046129464	569844854	/nfs/dbraw/zinc/84/48/54/569844854.db2.gz	BVCMOLCBFVALLU-IBGZPJMESA-N	0	0	459.344	3.784	50	30		JHEARN
COC(=O)c1ccc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2cccc(Br)c2)cc1	ZINC000046132774	569844864	/nfs/dbraw/zinc/84/48/64/569844864.db2.gz	ZGHVBYQLTAMTCE-SFHVURJKSA-N	0	0	460.328	3.613	50	30		JHEARN
O=C(N=C(NCCN1CCOCC1)Nc1cccc(Cl)c1)c1ccc(C(F)(F)F)cc1	ZINC000046134268	569844943	/nfs/dbraw/zinc/84/49/43/569844943.db2.gz	SRKWYHGHTKWPPS-UHFFFAOYSA-N	0	0	454.880	3.889	50	30		JHEARN
C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)C[C@@H](O)COC	ZINC000169677841	569869023	/nfs/dbraw/zinc/86/90/23/569869023.db2.gz	OUCKCYMDPBWTIX-ZJSXRUAMSA-N	0	0	472.651	3.872	50	30		JHEARN
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)cc1OC	ZINC000169693467	569871478	/nfs/dbraw/zinc/87/14/78/569871478.db2.gz	YPZRZQWNTSDCTL-CDAWJECPSA-N	0	0	471.550	3.659	50	30		JHEARN
COc1cccc(C(=O)[C@@H]2[C@H](c3ccncc3)[C@](C#N)(C(N)=O)[C@@H]3C=Cc4cc(C)ccc4N32)c1	ZINC000230060798	570044226	/nfs/dbraw/zinc/04/42/26/570044226.db2.gz	LQQSASWYZCEUBT-HQQJGFCBSA-N	0	0	464.525	3.645	50	30		JHEARN
CCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc3c(c1)C[C@@H](C)O3)=C(O)C(=O)N2C[C@H]1CCCO1	ZINC000238937209	570048109	/nfs/dbraw/zinc/04/81/09/570048109.db2.gz	UFWOLUGMQPOSNH-IOPIDLMNSA-N	0	0	502.567	3.678	50	30		JHEARN
Cc1ccc(S(=O)(=O)OC[C@H]2O[C@H](c3ccccc3)O[C@H]2COS(=O)(=O)c2ccc(C)cc2)cc1	ZINC000239274922	570049923	/nfs/dbraw/zinc/04/99/23/570049923.db2.gz	AYEPZHONXQNGPO-LNWKWYTESA-N	0	0	518.609	3.897	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000239338973	570050979	/nfs/dbraw/zinc/05/09/79/570050979.db2.gz	LNFJWNBQGAWCKO-WOVYWWTOSA-N	0	0	476.913	3.813	50	30		JHEARN
C=CCn1cc(C(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21	ZINC000245276967	570061378	/nfs/dbraw/zinc/06/13/78/570061378.db2.gz	ZNOPPWNIKCMECI-NJNPRVFISA-N	0	0	473.639	3.773	50	30		JHEARN
COc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2C=NN=C2NC(=O)[C@H](C)S2)cc1	ZINC000252621654	570087436	/nfs/dbraw/zinc/08/74/36/570087436.db2.gz	NDXIMVGZUPERNZ-AWEZNQCLSA-N	0	0	469.544	3.558	50	30		JHEARN
CCN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2N2CCOCC2)SC1=Nc1ccc(C(=O)OC)cc1	ZINC000252624581	570088019	/nfs/dbraw/zinc/08/80/19/570088019.db2.gz	PRFFAEIPKSGSMQ-AQAUNXFGSA-N	0	0	496.545	3.842	50	30		JHEARN
CCN1C(=O)/C(=C\c2ccc(OCC(=O)OC)c(OC)c2)SC1=Nc1ccc(OC)cc1	ZINC000252626120	570088436	/nfs/dbraw/zinc/08/84/36/570088436.db2.gz	QWZQLTJNELHWFG-JTKXPSIUSA-N	0	0	456.520	3.880	50	30		JHEARN
COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccc5c(c3)n(C)c(=O)n5C)CC(=O)O4)C2=O)cc1O	ZINC000253411238	570097639	/nfs/dbraw/zinc/09/76/39/570097639.db2.gz	OJJYSESZFZALAR-OYPWENPISA-N	0	0	498.491	3.648	50	30	biogenic	JHEARN
COc1cc(Br)c(C(=O)[C@H]2O[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC	ZINC000253470702	570099037	/nfs/dbraw/zinc/09/90/37/570099037.db2.gz	AIDLVTHEDABKBU-AZUAARDMSA-N	0	0	453.285	3.815	50	30		JHEARN
COc1cc(Br)c(C(=O)[C@H]2O[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC	ZINC000253470705	570099032	/nfs/dbraw/zinc/09/90/32/570099032.db2.gz	AIDLVTHEDABKBU-UYAOXDASSA-N	0	0	453.285	3.815	50	30		JHEARN
COc1ccc([C@H]2O[C@@H]2C(=O)c2cc(OC)c(OC)c(OC)c2Br)cc1OC	ZINC000253471712	570099455	/nfs/dbraw/zinc/09/94/55/570099455.db2.gz	XSOKVZSNRIPFHE-YLJYHZDGSA-N	0	0	453.285	3.815	50	30		JHEARN
CCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OCC	ZINC000009176312	124040247	/nfs/dbraw/zinc/04/02/47/124040247.db2.gz	PENCPUIDTKIESG-NXLSWJSLSA-N	0	0	498.576	3.529	50	30		JHEARN
CCOc1cc(C#N)c(NC(=O)[C@@H](C)n2nc([N+](=O)[O-])c(Br)c2C)cc1OCC	ZINC000001080182	194019930	/nfs/dbraw/zinc/01/99/30/194019930.db2.gz	PFYUVMHPPFGJHI-LLVKDONJSA-N	0	0	466.292	3.731	50	30		JHEARN
NC1=C(c2nc3ccccc3s2)C(=O)CN1c1ccc(C(=O)OCC(=O)NC2CCCCC2)cc1	ZINC000003426931	194320482	/nfs/dbraw/zinc/32/04/82/194320482.db2.gz	JZRGNGCFBYZEIS-UHFFFAOYSA-N	0	0	490.585	3.619	50	30		JHEARN
C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)O[C@H]2CCOC2=O)c1	ZINC000003430759	194321961	/nfs/dbraw/zinc/32/19/61/194321961.db2.gz	HMBLBBWRXSHFNY-SFHVURJKSA-N	0	0	469.437	3.559	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1	ZINC000004762192	194396103	/nfs/dbraw/zinc/39/61/03/194396103.db2.gz	MOVVIJGIZDVNGR-JFJYTDJESA-N	0	0	485.577	3.667	50	30		JHEARN
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Cl)c(Cl)c1	ZINC000004787252	194398996	/nfs/dbraw/zinc/39/89/96/194398996.db2.gz	KPMXDTCQYACVMD-BAXPTACRSA-N	0	0	482.360	3.796	50	30		JHEARN
CCOC(=O)C1=C(NC(=O)c2ccc(OC)cc2)S/C(=C\c2ccc(OC)c(OC)c2)C1=O	ZINC000008400746	194442182	/nfs/dbraw/zinc/44/21/82/194442182.db2.gz	OQBYJTRPOKPORH-UYRXBGFRSA-N	0	0	469.515	3.574	50	30		JHEARN
C[C@H]1CCc2c(C#N)c(NC(=O)c3ccc(S(=O)(=O)N(C)C[C@@H]4CCCO4)cc3)sc2C1	ZINC000009599553	194800556	/nfs/dbraw/zinc/80/05/56/194800556.db2.gz	ZRZJNFVCFSPKOJ-RDJZCZTQSA-N	0	0	473.620	3.796	50	30		JHEARN
COc1cc(NC(=O)C2=C(C)Nc3ncnn3[C@@H]2c2ccc(C#N)cc2)c(OC)cc1Cl	ZINC000009892440	195016011	/nfs/dbraw/zinc/01/60/11/195016011.db2.gz	ZSRUFKJKKHHBOY-HXUWFJFHSA-N	0	0	450.886	3.748	50	30		JHEARN
C[C@H](C#N)CSc1nnc(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1-c1ccccc1	ZINC000012640844	195070517	/nfs/dbraw/zinc/07/05/17/195070517.db2.gz	PUSMMAOLFODASC-QGZVFWFLSA-N	0	0	453.593	3.971	50	30		JHEARN
C[C@H](Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)C(=O)Nc1ccc(C#N)cc1	ZINC000012630962	195063109	/nfs/dbraw/zinc/06/31/09/195063109.db2.gz	GLTIUKOQBGDWFA-KRWDZBQOSA-N	0	0	492.557	3.959	50	30		JHEARN
COC(=O)c1cccc(C#Cc2cccc(NS(=O)(=O)c3ccc4c(c3)CCCN4C(C)=O)c2)c1	ZINC000012631424	195063855	/nfs/dbraw/zinc/06/38/55/195063855.db2.gz	ZMNYWLFSMGVEQY-UHFFFAOYSA-N	0	0	488.565	3.973	50	30		JHEARN
COc1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCn2ccnc2)cc1	ZINC000096298273	130052573	/nfs/dbraw/zinc/05/25/73/130052573.db2.gz	DASJNMYNMDYRMG-LJQANCHMSA-N	0	0	452.536	3.634	50	30		JHEARN
COc1cc(C(=O)/C=C\c2cnc3c(c2)c(C)nn3[C@@H]2CCS(=O)(=O)C2)ccc1OC(F)F	ZINC000096314848	130058429	/nfs/dbraw/zinc/05/84/29/130058429.db2.gz	VYRRIAMVHNDGRO-OICCZTGUSA-N	0	0	477.489	3.605	50	30		JHEARN
Cc1ccc(N(CCC#N)C(=O)COC(=O)/C(=C\c2ccco2)n2nnnc2-c2ccccc2)cc1	ZINC000096448478	130081572	/nfs/dbraw/zinc/08/15/72/130081572.db2.gz	VJIKKFLIUMIUBR-HAVVHWLPSA-N	0	0	482.500	3.730	50	30		JHEARN
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(OC)c2)cc1	ZINC000102494067	130148691	/nfs/dbraw/zinc/14/86/91/130148691.db2.gz	ZEGGJFQGZJZFCT-NPJIAGGLSA-N	0	0	494.588	3.628	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cc(OC)ccc2OC)cc1	ZINC000102493965	130148730	/nfs/dbraw/zinc/14/87/30/130148730.db2.gz	NEMXQHOLORCELV-SBXHHDGASA-N	0	0	491.544	3.811	50	30		JHEARN
CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	ZINC000102516488	130169368	/nfs/dbraw/zinc/16/93/68/130169368.db2.gz	INAWUJQQKOSWOJ-IUKMQXEJSA-N	0	0	494.588	3.546	50	30		JHEARN
CCc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000102524523	130176871	/nfs/dbraw/zinc/17/68/71/130176871.db2.gz	ONSOLDFIUWHBER-IUKMQXEJSA-N	0	0	478.589	3.710	50	30		JHEARN
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3cccc(Cl)c3)ccc2O1	ZINC000102646179	130229712	/nfs/dbraw/zinc/22/97/12/130229712.db2.gz	GEZOEGAIXJRDLG-GOBYDPEUSA-N	0	0	496.991	3.807	50	30		JHEARN
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccc(N(C)C)cc3)ccc2O1	ZINC000102771149	130295397	/nfs/dbraw/zinc/29/53/97/130295397.db2.gz	ZVUYFBHLURVUES-FYPOKDMHSA-N	0	0	486.572	3.785	50	30		JHEARN
CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCOC)c1	ZINC000102876921	130349714	/nfs/dbraw/zinc/34/97/14/130349714.db2.gz	KEQYUBOOQVUYJG-XTNNDJGYSA-N	0	0	451.519	3.867	50	30		JHEARN
CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCOC)c1	ZINC000102876924	130349779	/nfs/dbraw/zinc/34/97/79/130349779.db2.gz	KEQYUBOOQVUYJG-LEQIOXTRSA-N	0	0	451.519	3.867	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1	ZINC000102885514	130366089	/nfs/dbraw/zinc/36/60/89/130366089.db2.gz	UTARUCWVQSYGBI-ZHHPLPSFSA-N	0	0	497.544	3.735	50	30		JHEARN
COC(=O)c1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccco2)cc1	ZINC000102889440	130371089	/nfs/dbraw/zinc/37/10/89/130371089.db2.gz	MSISJWKNWJGJNO-YDJIHCHBSA-N	0	0	462.414	3.596	50	30		JHEARN
C#CCN(C(=O)C[C@@]1(c2cccc(OC)c2)CC(=O)N(C2CCCC2)C1=O)C1CCCCC1	ZINC000012042193	518253686	/nfs/dbraw/zinc/25/36/86/518253686.db2.gz	ZRWKYVXSQODQNX-MHZLTWQESA-N	0	0	450.579	3.819	50	30		JHEARN
C#CCOC[C@@H](O)CN(CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F	ZINC000036304048	518300567	/nfs/dbraw/zinc/30/05/67/518300567.db2.gz	GRYPYWNCEPQLMU-QFIPXVFZSA-N	0	0	485.531	3.710	50	30		JHEARN
C#CCOc1cccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3ccc(F)cc3)n2)c1	ZINC000021726704	518333885	/nfs/dbraw/zinc/33/38/85/518333885.db2.gz	PMQAIEMBLRIUNF-FQEVSTJZSA-N	0	0	454.465	3.658	50	30		JHEARN
C/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1ccc(NC(=O)c2ccco2)cc1	ZINC000020159693	518463729	/nfs/dbraw/zinc/46/37/29/518463729.db2.gz	BCEMYPSZKNLRAD-LPYMAVHISA-N	0	0	462.325	3.997	50	30		JHEARN
C=CCN(CC(=O)N1CCN(c2ccc(-c3ccc(C)cc3)nn2)CC1)C(=O)c1ccc(C)cc1	ZINC000036069958	518748036	/nfs/dbraw/zinc/74/80/36/518748036.db2.gz	CSZFPNZOPRZTLN-UHFFFAOYSA-N	0	0	469.589	3.737	50	30		JHEARN
C=CCN(CC(=O)NCc1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1	ZINC000022351978	518756026	/nfs/dbraw/zinc/75/60/26/518756026.db2.gz	MUJVPTKIIYWFRJ-UHFFFAOYSA-N	0	0	476.904	3.861	50	30		JHEARN
C=CCN(Cc1nc(-c2ccc(OC)cc2)no1)S(=O)(=O)c1ccc(Br)cc1	ZINC000010537186	518797425	/nfs/dbraw/zinc/79/74/25/518797425.db2.gz	JXNGWAPTKVTQEJ-UHFFFAOYSA-N	0	0	464.341	3.885	50	30		JHEARN
C=CCN1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2C[C@H](C)C[C@H](C)C2)SC1=S	ZINC000018024764	518829828	/nfs/dbraw/zinc/82/98/28/518829828.db2.gz	XQMGFSJEASRBES-DXIGTLQTSA-N	0	0	454.621	3.872	50	30		JHEARN
C=CCN1C2=C(C(=O)N([C@@H](C)C(=O)NCC(C)C)C2)[C@H](c2cccc(Oc3ccccc3)c2)NC1=O	ZINC000035969298	518855607	/nfs/dbraw/zinc/85/56/07/518855607.db2.gz	QNFGMCRHNHCDAC-DFBJGRDBSA-N	0	0	488.588	3.988	50	30		JHEARN
C=CCN1C2=C(C(=O)N([C@@H](C(=O)NC3CC3)c3ccccc3)C2)[C@@H](c2ccc(Cl)cc2)NC1=O	ZINC000035968550	518855891	/nfs/dbraw/zinc/85/58/91/518855891.db2.gz	QMDLBWCATTXVAW-DHIUTWEWSA-N	0	0	476.964	3.709	50	30		JHEARN
C=CCN1c2ccccc2[C@@]2(c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCOC)C1=O	ZINC000009431960	518879527	/nfs/dbraw/zinc/87/95/27/518879527.db2.gz	PUVRZKVPRYAFBE-HHHXNRCGSA-N	0	0	458.514	3.678	50	30		JHEARN
C=CCN1c2ccccc2[C@]2(c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCOC(C)C)C1=O	ZINC000009431943	518880221	/nfs/dbraw/zinc/88/02/21/518880221.db2.gz	MWHLTRQCGFPLNM-MHZLTWQESA-N	0	0	476.504	3.979	50	30		JHEARN
C=CCNC(=O)NC(=O)CSC1=N/C(=C\c2cccs2)C(=O)N1c1ccc(OC)c(Cl)c1	ZINC000033473838	518906674	/nfs/dbraw/zinc/90/66/74/518906674.db2.gz	YTUBRVZBDALKFE-WJDWOHSUSA-N	0	0	490.994	3.899	50	30		JHEARN
C=CCNC(=O)[C@@H](NC(=O)c1ccccc1)C1CCN(C(=O)Nc2cccc(Cl)c2)CC1	ZINC000036213644	518917216	/nfs/dbraw/zinc/91/72/16/518917216.db2.gz	ORRRPECCHBNWFN-NRFANRHFSA-N	0	0	454.958	3.685	50	30		JHEARN
C=CCNc1nc(C(=O)OCC(=O)Nc2sc3c(c2C(=O)OCC)CC[C@H](C)C3)cs1	ZINC000009587173	518962576	/nfs/dbraw/zinc/96/25/76/518962576.db2.gz	JOZCOLBFQXGDQO-LBPRGKRZSA-N	0	0	463.581	3.900	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3Cl)c(=O)n2[C@H]1c1ccccc1	ZINC000001824290	518971568	/nfs/dbraw/zinc/97/15/68/518971568.db2.gz	OSBBUFDLGDDCBJ-PHJXOXRPSA-N	0	0	450.947	3.618	50	30		JHEARN
C=CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)OC)C2=O)cc1Br	ZINC000002184018	519002350	/nfs/dbraw/zinc/00/23/50/519002350.db2.gz	KKMPSZHBYPYXRY-GHXNOFRVSA-N	0	0	491.157	3.986	50	30		JHEARN
C=CCn1c(=O)c(=O)n(Cc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2)c2ccccc21	ZINC000033272717	519151467	/nfs/dbraw/zinc/15/14/67/519151467.db2.gz	GMWSPNYQHHXLIC-UHFFFAOYSA-N	0	0	459.933	3.981	50	30		JHEARN
C=CCn1c(CN(C(=O)c2cccc(F)c2)C2CC2)cnc1S(=O)(=O)Cc1ccccc1	ZINC000036031224	519177912	/nfs/dbraw/zinc/17/79/12/519177912.db2.gz	OFHJTYPROWXBLN-UHFFFAOYSA-N	0	0	453.539	3.987	50	30		JHEARN
C=CCn1c(CN(CCOC)C(=O)c2ccccc2C)cnc1S(=O)(=O)Cc1ccccc1	ZINC000036031132	519179449	/nfs/dbraw/zinc/17/94/49/519179449.db2.gz	HHEOWUBEZAQZAA-UHFFFAOYSA-N	0	0	467.591	3.640	50	30		JHEARN
C=CCn1c(CN(CCOC)C(=O)c2cccc(Cl)c2)cnc1S(=O)(=O)Cc1ccccc1	ZINC000036031134	519179537	/nfs/dbraw/zinc/17/95/37/519179537.db2.gz	ZXGWRAXRFITJRN-UHFFFAOYSA-N	0	0	488.009	3.985	50	30		JHEARN
C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1	ZINC000001066149	519180707	/nfs/dbraw/zinc/18/07/07/519180707.db2.gz	MTOOLXXEZVRMLB-UHFFFAOYSA-N	0	0	471.926	3.931	50	30		JHEARN
C=CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)c1ccccc1	ZINC000020416404	519180802	/nfs/dbraw/zinc/18/08/02/519180802.db2.gz	ROAWNWWNTOAOGP-UHFFFAOYSA-N	0	0	460.556	3.544	50	30		JHEARN
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(SC)c1	ZINC000009261227	519181884	/nfs/dbraw/zinc/18/18/84/519181884.db2.gz	DQNGGWRTXLPHQY-UHFFFAOYSA-N	0	0	483.619	3.855	50	30		JHEARN
C=CCn1c(Cc2csc(NC(=O)[C@H]3CC(=O)N(c4ccc5c(c4)CCC5)C3)n2)n[nH]c1=S	ZINC000023111455	519193961	/nfs/dbraw/zinc/19/39/61/519193961.db2.gz	DUMYACSLBFXUPM-INIZCTEOSA-N	0	0	480.619	3.654	50	30		JHEARN
C=CCn1c(SCC(=O)N(CCC(N)=O)c2ccccc2)nc2sc3c(c2c1=O)CC[C@@H](C)C3	ZINC000016758541	519199350	/nfs/dbraw/zinc/19/93/50/519199350.db2.gz	HBHIEMMZKLMFMJ-MRXNPFEDSA-N	0	0	496.658	3.770	50	30		JHEARN
C=CCn1c(SCC(=O)N2c3ccccc3NC(=O)C[C@H]2C)nnc1[C@@H]1COc2ccccc2O1	ZINC000009579101	519204300	/nfs/dbraw/zinc/20/43/00/519204300.db2.gz	IKHRWGIXFFENKH-IERDGZPVSA-N	0	0	491.573	3.833	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2c(C)cccc2C)nc2nc(N3CCCC3)sc2c1=O	ZINC000065320194	519210967	/nfs/dbraw/zinc/21/09/67/519210967.db2.gz	WZERQZDOQTZXQT-UHFFFAOYSA-N	0	0	455.609	3.987	50	30		JHEARN
C=CCn1c(SCc2nc(=O)c3c(C)c(C(=O)N(CC)CC)sc3[nH]2)nc2ccccc2c1=O	ZINC000016044484	519248706	/nfs/dbraw/zinc/24/87/06/519248706.db2.gz	RCQLUVUBQSGGPL-UHFFFAOYSA-N	0	0	495.630	3.963	50	30		JHEARN
C=CCn1c(S[C@H](C)C(=O)Nc2nc(C)cs2)nnc1[C@@H](C)NC(=O)c1ccccc1F	ZINC000009328896	519258171	/nfs/dbraw/zinc/25/81/71/519258171.db2.gz	QXJFLNPVUFYCSO-ZIAGYGMSSA-N	0	0	474.587	3.978	50	30		JHEARN
C=CCn1c2ccccc2c2nnc(SCC(=O)NC3=NN=C(c4ccccc4)CS3)nc21	ZINC000009409399	519263976	/nfs/dbraw/zinc/26/39/76/519263976.db2.gz	SXJYPEDEIJPZFP-UHFFFAOYSA-N	0	0	473.587	3.881	50	30		JHEARN
C=CCn1c2ccccc2nc1SCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1	ZINC000009794708	519268338	/nfs/dbraw/zinc/26/83/38/519268338.db2.gz	CSYBDKVDEAGZPL-UHFFFAOYSA-N	0	0	456.593	3.738	50	30		JHEARN
C=CCn1cc(C(=O)N2CCc3ccccc32)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21	ZINC000009731254	519275033	/nfs/dbraw/zinc/27/50/33/519275033.db2.gz	OSBIZZWNZJBSSN-UHFFFAOYSA-N	0	0	491.613	3.955	50	30		JHEARN
CC(=O)/C(=C\c1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1)C(=O)c1ccccc1	ZINC000009539940	519354142	/nfs/dbraw/zinc/35/41/42/519354142.db2.gz	WZRRLGTVALOTTG-HAVVHWLPSA-N	0	0	465.527	3.823	50	30		JHEARN
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1	ZINC000009160186	519762389	/nfs/dbraw/zinc/76/23/89/519762389.db2.gz	RSWNYUXHZSPHPB-XMMPIXPASA-N	0	0	482.552	3.771	50	30		JHEARN
CCCN1CCN(S(=O)(=O)c2ccc(C=Cc3onc(C)c3NC(=O)C3CC3)cc2)CC1	ZINC000033171123	519859362	/nfs/dbraw/zinc/85/93/62/519859362.db2.gz	BVKTUDRHEJBECR-WDZFZDKYSA-N	0	0	458.584	3.868	50	30		JHEARN
CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1N1CCCCC1	ZINC000020444854	519861526	/nfs/dbraw/zinc/86/15/26/519861526.db2.gz	AOBWBYQUSAHDSQ-IOGQSSPCSA-N	0	0	456.033	3.732	50	30		JHEARN
CCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(C)cc1)=C(O)C(=O)N2C[C@H]1CCCO1	ZINC000009556971	519865860	/nfs/dbraw/zinc/86/58/60/519865860.db2.gz	NYYUSSQQJNKMNI-XHCCPWGMSA-N	0	0	460.530	3.663	50	30		JHEARN
CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000009270741	520429788	/nfs/dbraw/zinc/42/97/88/520429788.db2.gz	BECSKHMJMYRUSF-IUKMQXEJSA-N	0	0	494.588	3.628	50	30		JHEARN
CCCOc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1	ZINC000009069405	520465266	/nfs/dbraw/zinc/46/52/66/520465266.db2.gz	FNRRBBNVTGZGJC-ZHHPLPSFSA-N	0	0	484.980	3.883	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3OC)C2)[C@H]1c1cccnc1	ZINC000016115405	520504170	/nfs/dbraw/zinc/50/41/70/520504170.db2.gz	JRXLKXBAEPJUQH-WDJPJFJCSA-N	0	0	490.556	3.804	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccco3)C2)[C@H]1c1ccc2c(c1)OCO2	ZINC000016393525	520504932	/nfs/dbraw/zinc/50/49/32/520504932.db2.gz	HEGFNWQDWCFZDG-UZFJHSOTSA-N	0	0	493.512	3.722	50	30		JHEARN
CCOc1cc(/C=C/C(=O)c2ccc3c(c2)OCO3)cc(Br)c1OCC(=O)N(C)C	ZINC000016407620	520619892	/nfs/dbraw/zinc/61/98/92/520619892.db2.gz	NZXVMNQBNMTMQU-FNORWQNLSA-N	0	0	476.323	3.940	50	30		JHEARN
CCOC(=O)CN=C(Nc1ccc(F)cc1)S[C@H]1CC(=O)N(c2cccc(Cl)c2)C1=O	ZINC000020167596	520772932	/nfs/dbraw/zinc/77/29/32/520772932.db2.gz	AQIKFSYRFYROEX-KRWDZBQOSA-N	0	0	463.918	3.685	50	30		JHEARN
CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2cc(C)on2)ccc1O	ZINC000009312740	520775471	/nfs/dbraw/zinc/77/54/71/520775471.db2.gz	IDYNJJQQVJXZNH-OAQYLSRUSA-N	0	0	450.447	3.879	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OCC)cc2)cc1	ZINC000009123623	520843709	/nfs/dbraw/zinc/84/37/09/520843709.db2.gz	OJWXTRWRNZVCKK-IUKMQXEJSA-N	0	0	494.588	3.628	50	30		JHEARN
CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)c(C)c1	ZINC000009994129	520874914	/nfs/dbraw/zinc/87/49/14/520874914.db2.gz	GLQQARLRWSXDLR-HSZRJFAPSA-N	0	0	484.980	3.958	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(O)c(OCC)c2)cc1	ZINC000016732891	520878638	/nfs/dbraw/zinc/87/86/38/520878638.db2.gz	MYXDXYSQCUVFQP-XXBNENTESA-N	0	0	467.518	3.947	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1	ZINC000009672776	521236028	/nfs/dbraw/zinc/23/60/28/521236028.db2.gz	BQNRIBQVVXMGTH-UPKQVVFYSA-N	0	0	487.618	3.995	50	30		JHEARN
CCOC(=O)c1ccc(NC(=NC(=O)c2cccc(N(C)C)c2)NCc2c(C)nn(C)c2C)cc1	ZINC000032972285	521479244	/nfs/dbraw/zinc/47/92/44/521479244.db2.gz	GCHXDDPUMAQUNC-UHFFFAOYSA-N	0	0	476.581	3.678	50	30		JHEARN
CCOC(=O)c1ccccc1N1C(=O)[C@H]2[C@H](C1=O)C1(C=O)c3ccccc3C2c2ccccc21	ZINC000022531770	521549778	/nfs/dbraw/zinc/54/97/78/521549778.db2.gz	VDSDYVBOSXCLEC-MSRUFZRRSA-N	0	0	451.478	3.613	50	30		JHEARN
CCCn1c(COC(=O)c2c(C)oc(-n3cccc3)c2C#N)nc2cc(S(=O)(=O)N(C)C)ccc21	ZINC000017188311	521630623	/nfs/dbraw/zinc/63/06/23/521630623.db2.gz	HWLQLLIZEYOHSC-UHFFFAOYSA-N	0	0	495.561	3.617	50	30		JHEARN
CCCN1C(=O)C(c2c(C)[n-]n(-c3cccc(Cl)c3)c2=O)=C([n+]2cccc(CC)c2)C1=O	ZINC000016571139	521699283	/nfs/dbraw/zinc/69/92/83/521699283.db2.gz	WZMXQXFJGSRNRT-UHFFFAOYSA-O	0	0	451.934	3.537	50	30		JHEARN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCCO)c(OC)c1	ZINC000002927047	521709751	/nfs/dbraw/zinc/70/97/51/521709751.db2.gz	ULVSMVMMAXVCBM-HSZRJFAPSA-N	0	0	489.634	3.967	50	30		JHEARN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1[N+](=O)[O-]	ZINC000020190909	521710170	/nfs/dbraw/zinc/71/01/70/521710170.db2.gz	GVXNVYPYHZWHLG-CYFNAFFESA-N	0	0	488.562	3.504	50	30		JHEARN
CN(C)c1ccc(CN=Nc2nc(Nc3ccc(Cl)cc3)nc(N3CCOCC3)n2)cc1	ZINC000013899457	522135828	/nfs/dbraw/zinc/13/58/28/522135828.db2.gz	UAOOTLNHNRCFBL-BUVRLJJBSA-N	0	0	452.950	3.617	50	30		JHEARN
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1	ZINC000009239847	522163269	/nfs/dbraw/zinc/16/32/69/522163269.db2.gz	NTWHNPFNUWAAES-UYAOXDASSA-N	0	0	455.894	3.884	50	30		JHEARN
COC(=O)c1ccn(CSc2nncn2/N=C\c2ccc(COc3ccc(F)c(Cl)c3)o2)n1	ZINC000022749099	522297645	/nfs/dbraw/zinc/29/76/45/522297645.db2.gz	FDNXIRWIJIZFKH-OPVMPGTRSA-N	0	0	490.904	3.858	50	30		JHEARN
CC[C@@H](C)[C@H](NC(=O)c1ccccc1)C(=O)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1	ZINC000022699848	522381203	/nfs/dbraw/zinc/38/12/03/522381203.db2.gz	YOROMCUQUMIFJE-JPYJTQIMSA-N	0	0	484.622	3.721	50	30		JHEARN
CCc1nc(SCC(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)c(C#N)c2c1CCCC2	ZINC000012249702	522409649	/nfs/dbraw/zinc/40/96/49/522409649.db2.gz	AQLWXGXTTVEIFB-UHFFFAOYSA-N	0	0	469.563	3.929	50	30		JHEARN
CCn1c2ccc(S(=O)(=O)N3CCCCC3)cc2nc1SCC(=O)NC1(C#N)CCCCC1	ZINC000009963905	523269124	/nfs/dbraw/zinc/26/91/24/523269124.db2.gz	CCWZQJQPEHWXPE-UHFFFAOYSA-N	0	0	489.667	3.666	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(I)cc1	ZINC000009360327	523282856	/nfs/dbraw/zinc/28/28/56/523282856.db2.gz	NHQZNSWWOYSLGI-SFHVURJKSA-N	0	0	477.298	3.906	50	30		JHEARN
CCn1cc(C(=O)Nc2nnc(CC(C)C)s2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21	ZINC000020841422	523301537	/nfs/dbraw/zinc/30/15/37/523301537.db2.gz	BAODCOARLUGKPU-UHFFFAOYSA-N	0	0	472.590	3.599	50	30		JHEARN
COc1ccc(/C=N/N2CCOCC2)cc1COc1ccc(I)cc1	ZINC000002788733	523441034	/nfs/dbraw/zinc/44/10/34/523441034.db2.gz	WESRQLCREDFLQT-FYJGNVAPSA-N	0	0	452.292	3.545	50	30		JHEARN
COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(-c5nccs5)c4ncn3n2)cc1OC	ZINC000009341371	523453583	/nfs/dbraw/zinc/45/35/83/523453583.db2.gz	AMGFLMCBUQSWFO-KIBLKLHPSA-N	0	0	463.523	3.709	50	30		JHEARN
COc1ccc(/C=N/n2c(N)c(C(=O)NCCCOC(C)C)c3nc4ccccc4nc32)cc1OC	ZINC000011851747	523455227	/nfs/dbraw/zinc/45/52/27/523455227.db2.gz	VXZFQBXDFLETIV-WKULSOCRSA-N	0	0	490.564	3.611	50	30		JHEARN
COc1ccc(Br)cc1C(=O)CCC(=O)O[C@H](C)C(=O)NC1(C#N)CCCCC1	ZINC000021171091	523491517	/nfs/dbraw/zinc/49/15/17/523491517.db2.gz	RMUXZUHGRSQRGK-CQSZACIVSA-N	0	0	465.344	3.695	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cc(Cl)c(O)c(OC)c1	ZINC000016474734	523662191	/nfs/dbraw/zinc/66/21/91/523662191.db2.gz	WNOWJXMUURPORJ-AHYKXKOGSA-N	0	0	477.941	3.619	50	30		JHEARN
COc1ccc(C(C)(C)C)cc1NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	ZINC000008882020	523786601	/nfs/dbraw/zinc/78/66/01/523786601.db2.gz	UZUZQALMFILXSH-UHFFFAOYSA-N	0	0	455.580	3.904	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(I)cc1	ZINC000009086211	523792445	/nfs/dbraw/zinc/79/24/45/523792445.db2.gz	WLUQRCXQMWSSRC-GOSISDBHSA-N	0	0	493.297	3.525	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(OC)cc1OC	ZINC000009360767	523793188	/nfs/dbraw/zinc/79/31/88/523793188.db2.gz	AZCCXDKLCGBQEI-JOCHJYFZSA-N	0	0	455.507	3.716	50	30		JHEARN
COc1ccc(CNC(=O)C2CCN(c3c(C#N)cnc4cc(OC)c(OC)cc43)CC2)cc1	ZINC000044167473	524046046	/nfs/dbraw/zinc/04/60/46/524046046.db2.gz	AHLSOLLJGOCDLR-UHFFFAOYSA-N	0	0	460.534	3.665	50	30		JHEARN
Cc1ccc(C)c(N2CCN(C(=O)c3ccccc3NC(=O)Cn3c(C)cc(C)c(C#N)c3=O)CC2)c1	ZINC000033048860	524125878	/nfs/dbraw/zinc/12/58/78/524125878.db2.gz	IGRSGIQVBNWLDC-UHFFFAOYSA-N	0	0	497.599	3.555	50	30		JHEARN
Cc1cc(C(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)c(C)n1-c1ccc(F)cc1	ZINC000015887230	524177412	/nfs/dbraw/zinc/17/74/12/524177412.db2.gz	NRTPKTDPGBNEEY-UHFFFAOYSA-N	0	0	454.527	3.956	50	30		JHEARN
C[C@H]1CN(c2nc(N)c3c(N)nc4c(c3c2C#N)CC(=O)N4c2ccc(C(C)(C)C)cc2)C[C@H](C)O1	ZINC000025463428	524676738	/nfs/dbraw/zinc/67/67/38/524676738.db2.gz	SMNQUPXWOIPXNL-GJZGRUSLSA-N	0	0	485.592	3.798	50	30		JHEARN
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccc(N(C)C)cc3)ccc2O1	ZINC000009361142	524977025	/nfs/dbraw/zinc/97/70/25/524977025.db2.gz	DRLJJKOSLPYWIF-BVZFJXPGSA-N	0	0	486.572	3.941	50	30		JHEARN
COc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3cccs3)c3nc4ccccc4nc32)cc1	ZINC000002421409	525092978	/nfs/dbraw/zinc/09/29/78/525092978.db2.gz	ZXQSSLMYLYAIGO-ZMOGYAJESA-N	0	0	463.544	3.952	50	30		JHEARN
COc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)c(F)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000009111032	525221402	/nfs/dbraw/zinc/22/14/02/525221402.db2.gz	WZZRYUIOJCURKV-XMMPIXPASA-N	0	0	498.551	3.532	50	30		JHEARN
Cc1c(C(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)[nH]c2c1C(=O)NC(=O)C2	ZINC000009594956	525552263	/nfs/dbraw/zinc/55/22/63/525552263.db2.gz	LKOYYEKQZJZWIB-ZZXKWVIFSA-N	0	0	484.262	3.962	50	30		JHEARN
Cc1c(C)n(C2CCCCC2)c(NC(=O)CN2CCN(CC(=O)Nc3cccc(F)c3)CC2)c1C#N	ZINC000022798112	525680470	/nfs/dbraw/zinc/68/04/70/525680470.db2.gz	ORPQLCWSGFMDNC-UHFFFAOYSA-N	0	0	494.615	3.816	50	30		JHEARN
COc1cccc(-n2c(SCC(=O)NC3(C#N)CCCC3)nc3sc4c(c3c2=O)CCC4)c1	ZINC000009956185	525747144	/nfs/dbraw/zinc/74/71/44/525747144.db2.gz	NIZCOHARQIYJLT-UHFFFAOYSA-N	0	0	480.615	3.989	50	30		JHEARN
CSc1ccc(CNC(=O)c2ccccc2NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)cc1	ZINC000033048829	526002087	/nfs/dbraw/zinc/00/20/87/526002087.db2.gz	QNSQNAJNCQAAHF-UHFFFAOYSA-N	0	0	460.559	3.627	50	30		JHEARN
Cc1ccc(C(=O)C2=C(O)C(=O)N([C@H]3CCS(=O)(=O)C3)[C@H]2c2ccc(C(C)C)cc2)cc1	ZINC000011913765	526029003	/nfs/dbraw/zinc/02/90/03/526029003.db2.gz	CEKXSUNKOOOTMI-UNMCSNQZSA-N	0	0	453.560	3.884	50	30		JHEARN
Cc1cc(=O)[nH]c(NN=C2c3cc(Br)ccc3N(Cc3ccccc3Cl)C2=O)n1	ZINC000020615731	526119183	/nfs/dbraw/zinc/11/91/83/526119183.db2.gz	KKCDXKNKYGRLJC-XIEYBQDHSA-N	0	0	472.730	3.857	50	30		JHEARN
Cc1ccc2nc3c(cc(C#N)c(=O)n3-c3nnc(SCc4ccc(Cl)cc4)s3)c(=O)n2c1	ZINC000016742644	526255817	/nfs/dbraw/zinc/25/58/17/526255817.db2.gz	DZCBYDUMSNJBOK-UHFFFAOYSA-N	0	0	492.973	3.976	50	30		JHEARN
N#CCCN(C(=O)COC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc21)c1ccccc1	ZINC000020854886	526449869	/nfs/dbraw/zinc/44/98/69/526449869.db2.gz	WCJQIVRQNNMVGY-XZOQPEGZSA-N	0	0	459.546	3.872	50	30		JHEARN
N#CCSc1ccccc1NC(=O)COC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3	ZINC000009128578	526479460	/nfs/dbraw/zinc/47/94/60/526479460.db2.gz	OZTOYZXSZYWZFB-UHFFFAOYSA-N	0	0	482.587	3.594	50	30		JHEARN
N#Cc1ccc(CN2CCN(C(=O)C[C@@H](NC(=O)c3ccccc3)c3ccccc3)CC2)cc1	ZINC000022749428	526614245	/nfs/dbraw/zinc/61/42/45/526614245.db2.gz	MKSDYYPRARAJIT-AREMUKBSSA-N	0	0	452.558	3.764	50	30		JHEARN
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(Cl)c2)s1	ZINC000009067460	526688347	/nfs/dbraw/zinc/68/83/47/526688347.db2.gz	LAOMFBPXYXNGMW-LJQANCHMSA-N	0	0	475.998	3.714	50	30		JHEARN
NC(=CS(=O)(=O)Cc1cccc(C(F)(F)F)c1)NOC(=O)c1ccc(C(F)(F)F)cc1	ZINC000012369653	526812489	/nfs/dbraw/zinc/81/24/89/526812489.db2.gz	VZZXLVIFHPJHAA-UHFFFAOYSA-N	0	0	468.375	3.768	50	30		JHEARN
Cc1sc(-c2noc(C3CC3)n2)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc(C#N)c2)C1	ZINC000085650349	526865814	/nfs/dbraw/zinc/86/58/14/526865814.db2.gz	CLOLEYLLVCUWSZ-KRWDZBQOSA-N	0	0	497.602	3.895	50	30		JHEARN
O=C(c1cccs1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(Br)c1	ZINC000009184940	526950529	/nfs/dbraw/zinc/95/05/29/526950529.db2.gz	YZEXPBILHVSSLN-LFVOPCPISA-N	0	0	491.407	3.655	50	30		JHEARN
O=[N+]([O-])c1cc2c(cc1C=NN=c1nc(Nc3ccc(F)cc3)[nH]c(N3CCCCC3)n1)OCO2	ZINC000016667346	527340962	/nfs/dbraw/zinc/34/09/62/527340962.db2.gz	UVNDSWJHJUPXEY-WYMPLXKRSA-N	0	0	480.460	3.828	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1cc(OC)c(OC)c(OC)c1	ZINC000102563625	536855092	/nfs/dbraw/zinc/85/50/92/536855092.db2.gz	GJKDYUINKGPCOB-HOGKFDNTSA-N	0	0	485.533	3.568	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccc(O)c(OC)c1	ZINC000102591571	536855215	/nfs/dbraw/zinc/85/52/15/536855215.db2.gz	RYAGBAXCFYWSHZ-MOBKVPTQSA-N	0	0	455.507	3.504	50	30		JHEARN
C=CCN1C(=O)/C(=C\c2cc(OC)c(OC)c(OC)c2)N=C1SCC(=O)NC1CCCCC1	ZINC000000625382	553713851	/nfs/dbraw/zinc/71/38/51/553713851.db2.gz	IIEKNPJQNBNSAZ-LDADJPATSA-N	0	0	473.595	3.620	50	30		JHEARN
CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c(OC)c(OCC)c1	ZINC000000639204	553722853	/nfs/dbraw/zinc/72/28/53/553722853.db2.gz	NPKNPFBTDRDBPJ-INIZCTEOSA-N	0	0	466.328	3.711	50	30		JHEARN
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cccc(I)c3)c2C)C(=O)NC1=S	ZINC000000681140	553753543	/nfs/dbraw/zinc/75/35/43/553753543.db2.gz	RYDULLIAYDAMPO-LICLKQGHSA-N	0	0	491.354	3.511	50	30		JHEARN
CCOc1cc([C@@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc(I)c1O	ZINC000001131277	553914514	/nfs/dbraw/zinc/91/45/14/553914514.db2.gz	GLUDJALUIWTIIV-SFHVURJKSA-N	0	0	478.286	3.750	50	30		JHEARN
COc1cc([C@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)cc(I)c1O	ZINC000001135635	553915076	/nfs/dbraw/zinc/91/50/76/553915076.db2.gz	IMCDDBBEKOLGKL-QGZVFWFLSA-N	0	0	480.327	3.525	50	30		JHEARN
COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2cccnc2)cc1OC	ZINC000001413340	553967629	/nfs/dbraw/zinc/96/76/29/553967629.db2.gz	LLHDQSINGQRAGN-OAQYLSRUSA-N	0	0	450.516	3.981	50	30		JHEARN
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)NC(=O)C[C@H]2c1cc(OC)c(OC)c(OC)c1	ZINC000001432352	553971158	/nfs/dbraw/zinc/97/11/58/553971158.db2.gz	SOZRCZJTJVTAEP-KIMHZCHSSA-N	0	0	485.558	3.567	50	30		JHEARN
CCOc1cc(/C=N/n2c(N)c(C(=O)NCCCOC(C)C)c3nc4ccccc4nc32)ccc1O	ZINC000001876251	554000077	/nfs/dbraw/zinc/00/00/77/554000077.db2.gz	MROVHWAWYZQHQM-WKULSOCRSA-N	0	0	490.564	3.698	50	30		JHEARN
Cc1c(NC(=S)NN=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c(=O)n(-c2ccccc2)n1C	ZINC000001909097	554002670	/nfs/dbraw/zinc/00/26/70/554002670.db2.gz	WZBUVKGUABINJT-ZVHZXABRSA-N	0	0	476.518	3.973	50	30		JHEARN
COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(OC)c1OC	ZINC000002055079	554013099	/nfs/dbraw/zinc/01/30/99/554013099.db2.gz	WPMIGNHBABRYBU-HXUWFJFHSA-N	0	0	459.539	3.506	50	30		JHEARN
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c(O)c(OC)c1	ZINC000002055264	554013217	/nfs/dbraw/zinc/01/32/17/554013217.db2.gz	FLHXGIHCDPZTIM-LJQANCHMSA-N	0	0	480.355	3.711	50	30		JHEARN
C#CCOc1cc(Br)c(/C=C2\SC(=O)N([C@H](C)C(=O)OCC)C2=O)cc1OCC	ZINC000002099115	554042031	/nfs/dbraw/zinc/04/20/31/554042031.db2.gz	LGQYWURRYMLYSU-HJPCULJESA-N	0	0	482.352	3.848	50	30		JHEARN
N#Cc1ccccc1NC(=O)CSc1nnc(SCC(=O)Nc2ccccc2C#N)s1	ZINC000002143993	554065349	/nfs/dbraw/zinc/06/53/49/554065349.db2.gz	CSOXUIDCUZDNRI-UHFFFAOYSA-N	0	0	466.573	3.743	50	30		JHEARN
Nc1c(Br)cc(S(=O)(=O)OC(C(F)(F)F)C(F)(F)F)cc1Br	ZINC000002145087	554065710	/nfs/dbraw/zinc/06/57/10/554065710.db2.gz	LHCIBRRUFMPRDZ-UHFFFAOYSA-N	0	0	481.006	3.992	50	30		JHEARN
CCOC(=O)[C@@](O)(c1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c(OC)c1)C(F)(F)F	ZINC000002274814	554128486	/nfs/dbraw/zinc/12/84/86/554128486.db2.gz	AHNFRUGMUUGNMZ-SFHVURJKSA-N	0	0	487.299	3.956	50	30		JHEARN
CCNC(=S)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(OC)c(OC)c1	ZINC000002542868	554234070	/nfs/dbraw/zinc/23/40/70/554234070.db2.gz	ASMWRQCDUGSGEO-SSDVNMTOSA-N	0	0	466.357	3.503	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nc2sc3c(c2c1=O)CC[C@@H](C)C3	ZINC000002655521	554271471	/nfs/dbraw/zinc/27/14/71/554271471.db2.gz	CKYRVJSSHIMIKF-CYBMUJFWSA-N	0	0	468.604	3.599	50	30		JHEARN
COC(=O)c1ccn(CSc2nncn2/N=C/c2ccc(COc3ccccc3Cl)o2)n1	ZINC000002733728	554318135	/nfs/dbraw/zinc/31/81/35/554318135.db2.gz	XKAXBAQUMQIRPP-AUEPDCJTSA-N	0	0	472.914	3.719	50	30		JHEARN
COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)c(O)c(OC)c1	ZINC000002896332	554409823	/nfs/dbraw/zinc/40/98/23/554409823.db2.gz	RECXDORKIUWIEZ-LJQANCHMSA-N	0	0	494.382	3.957	50	30		JHEARN
N#C[C@@H](C(=O)c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1Cl)c1ccccn1	ZINC000006143199	554508799	/nfs/dbraw/zinc/50/87/99/554508799.db2.gz	FNUCQXFOJSIHGE-HXUWFJFHSA-N	0	0	451.935	3.972	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccnc1	ZINC000008415670	554578790	/nfs/dbraw/zinc/57/87/90/554578790.db2.gz	XQOAPPQSJLUJBM-AGILITTLSA-N	0	0	490.556	3.804	50	30		JHEARN
C=CCn1c(=O)c(=C2Sc3ccccc3N2CC)sc1=C1SC(=S)N(CCCC)C1=O	ZINC000008434836	554586975	/nfs/dbraw/zinc/58/69/75/554586975.db2.gz	ZKZPIGBYUBMBFN-UHFFFAOYSA-N	0	0	489.713	3.562	50	30		JHEARN
NC1=C(C(=O)OCc2ccccc2)[C@]2(C(=O)Nc3ccc(Br)cc32)C2=C(CCCC2=O)O1	ZINC000008448444	554595623	/nfs/dbraw/zinc/59/56/23/554595623.db2.gz	YGICAIXHVGTVMW-XMMPIXPASA-N	0	0	495.329	3.590	50	30		JHEARN
COC(=O)c1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2Cc2cccnc2)cc1	ZINC000008818277	554701929	/nfs/dbraw/zinc/70/19/29/554701929.db2.gz	UNIRFNKJQMWBIZ-QFIPXVFZSA-N	0	0	458.470	3.655	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1OC	ZINC000008818383	554702241	/nfs/dbraw/zinc/70/22/41/554702241.db2.gz	DZVFHZURDIXRJK-JOCHJYFZSA-N	0	0	475.457	3.786	50	30		JHEARN
COc1cccc(/C=N/n2c(N)c(C(=O)NCc3ccccc3)c3nc4ccccc4nc32)c1	ZINC000008836143	554735914	/nfs/dbraw/zinc/73/59/14/554735914.db2.gz	BZMKCPZUHRNBMN-MUFRIFMGSA-N	0	0	450.502	3.988	50	30		JHEARN
C=CCn1c(S[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)nnc1[C@H]1COc2ccccc2O1	ZINC000008862498	554760685	/nfs/dbraw/zinc/76/06/85/554760685.db2.gz	FSFBLGZXOLEGGA-QVKFZJNVSA-N	0	0	480.546	3.502	50	30		JHEARN
COc1ccccc1/C=N/n1c(N)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21	ZINC000008871192	554766377	/nfs/dbraw/zinc/76/63/77/554766377.db2.gz	UINRBSNGXJJSMS-CVKSISIWSA-N	0	0	457.515	3.890	50	30		JHEARN
O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Cl)cc1	ZINC000008892728	554781030	/nfs/dbraw/zinc/78/10/30/554781030.db2.gz	XAYHVSDLBHKQJE-QFIPXVFZSA-N	0	0	466.921	3.997	50	30		JHEARN
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)cc1C	ZINC000008895733	554785141	/nfs/dbraw/zinc/78/51/41/554785141.db2.gz	FJBJSHROZKZWMZ-VWLOTQADSA-N	0	0	493.604	3.870	50	30		JHEARN
CCCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1	ZINC000008922432	554819342	/nfs/dbraw/zinc/81/93/42/554819342.db2.gz	XYLRYSSYEYBVSU-SBXHHDGASA-N	0	0	464.562	3.538	50	30		JHEARN
Cc1cccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(Br)c2)c1	ZINC000008954938	554836629	/nfs/dbraw/zinc/83/66/29/554836629.db2.gz	JTXKHDHVKXZCIO-XZHYIPMRSA-N	0	0	465.394	3.673	50	30		JHEARN
C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)O[C@@H](C)C(=O)N2CCCC2)c1	ZINC000008980692	554846711	/nfs/dbraw/zinc/84/67/11/554846711.db2.gz	MHCKVIIENPORQI-KRWDZBQOSA-N	0	0	476.982	3.889	50	30		JHEARN
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl)c1ccc2c(c1)OCO2	ZINC000008993452	554853704	/nfs/dbraw/zinc/85/37/04/554853704.db2.gz	QWLGKCUJSPLBPO-NTGQDFKTSA-N	0	0	485.370	3.637	50	30		JHEARN
Cc1ccc(N2C[C@@H](C(=O)N3CCC(C(=O)Nc4ccc(C#N)c(Cl)c4)CC3)CC2=O)cc1	ZINC000009197089	554969122	/nfs/dbraw/zinc/96/91/22/554969122.db2.gz	NUWGDEBBDUHAKT-IBGZPJMESA-N	0	0	464.953	3.750	50	30		JHEARN
CCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccccc1OCC	ZINC000009222268	554991094	/nfs/dbraw/zinc/99/10/94/554991094.db2.gz	ORQDEKWEOCJDKQ-BYNJWEBRSA-N	0	0	455.518	3.769	50	30		JHEARN
C=CCn1c(CC(=O)Nc2cccc(OC)c2)nnc1SCC(=O)c1ccc(OC)cc1	ZINC000009262663	555037552	/nfs/dbraw/zinc/03/75/52/555037552.db2.gz	XAJLTIZBJUECDS-UHFFFAOYSA-N	0	0	452.536	3.638	50	30		JHEARN
N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1	ZINC000009390851	555152563	/nfs/dbraw/zinc/15/25/63/555152563.db2.gz	YWNHNQBPVGFYOJ-UHFFFAOYSA-N	0	0	475.954	3.572	50	30		JHEARN
N#Cc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Oc2ccccc2)cc1	ZINC000009492022	555271022	/nfs/dbraw/zinc/27/10/22/555271022.db2.gz	VIALZBWADDVHJH-UHFFFAOYSA-N	0	0	463.515	3.624	50	30		JHEARN
C[C@@H]1CCc2c(C#N)c(NC(=O)CN3C(=O)N[C@@]4(CCCc5sccc54)C3=O)sc2C1	ZINC000009494267	555278270	/nfs/dbraw/zinc/27/82/70/555278270.db2.gz	JNBAKLRKMHXKFP-VERVWZFWSA-N	0	0	454.577	3.528	50	30		JHEARN
COc1ccc(C(=O)Nc2ccc(N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(C#N)c2)cc1OC	ZINC000009505650	555289988	/nfs/dbraw/zinc/28/99/88/555289988.db2.gz	XAPWGMKVAOKSJO-XLIONFOSSA-N	0	0	470.529	3.613	50	30	biogenic	JHEARN
Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CSc2nnc(-c3cccnc3)n2C2CC2)c1C#N	ZINC000009665220	555375927	/nfs/dbraw/zinc/37/59/27/555375927.db2.gz	SCZLTDMGCKRDPI-LJQANCHMSA-N	0	0	477.594	3.875	50	30		JHEARN
C/C(CCc1ccc2c(c1)OCO2)=N\N=C1/NC(=O)C[C@@H](C(=O)Nc2ccc(Cl)cc2)S1	ZINC000013424213	555398135	/nfs/dbraw/zinc/39/81/35/555398135.db2.gz	DKOARVRESPVBSX-JMJNUIHMSA-N	0	0	472.954	3.994	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)cc1C	ZINC000013427157	555400215	/nfs/dbraw/zinc/40/02/15/555400215.db2.gz	HVAOKSBLRWJPAD-RUZDIDTESA-N	0	0	476.573	3.860	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)c(C)c1	ZINC000013427476	555400321	/nfs/dbraw/zinc/40/03/21/555400321.db2.gz	BMWOAQJNPPFMCM-HSZRJFAPSA-N	0	0	484.980	3.958	50	30		JHEARN
O=S(=O)(N=C(NNC(=S)Nc1cc(Cl)ccc1Cl)N1CCCC1)c1ccccc1	ZINC000013464535	555401276	/nfs/dbraw/zinc/40/12/76/555401276.db2.gz	NYLCIURJBWRFPF-UHFFFAOYSA-N	0	0	472.423	3.625	50	30		JHEARN
N#Cc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Oc2ccc(F)cc2)cc1	ZINC000009739737	555471389	/nfs/dbraw/zinc/47/13/89/555471389.db2.gz	APCZMUYWUOZVFE-UHFFFAOYSA-N	0	0	481.505	3.763	50	30		JHEARN
O=c1[nH]c(=O)n(-c2ccccc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1ccccc1F)N2	ZINC000019848726	555510589	/nfs/dbraw/zinc/51/05/89/555510589.db2.gz	NZBKCDSURFLEBY-UHFFFAOYSA-N	0	0	472.320	3.857	50	30		JHEARN
N#Cc1c(=N)n2c(cc1-c1cc(Br)c3c(c1)OCCO3)-c1cc3c(cc1CC2)OCO3	ZINC000013576787	555516178	/nfs/dbraw/zinc/51/61/78/555516178.db2.gz	LVPURRZOCSFLBX-UHFFFAOYSA-N	0	0	478.302	3.992	50	30		JHEARN
COc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4cccc(Cl)c4)CC3)o2)cc1OC	ZINC000013592658	555527460	/nfs/dbraw/zinc/52/74/60/555527460.db2.gz	MEZLFAUDRYHCKD-UHFFFAOYSA-N	0	0	452.898	3.846	50	30		JHEARN
Cc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000019883916	555528062	/nfs/dbraw/zinc/52/80/62/555528062.db2.gz	KASJXLWGWBCDPU-JOCHJYFZSA-N	0	0	454.954	3.949	50	30		JHEARN
CCOc1ccccc1C(=O)/N=c1\c(C#N)cc2c(nc3c(C)cccn3c2=O)n1CC(C)C	ZINC000013769077	555613740	/nfs/dbraw/zinc/61/37/40/555613740.db2.gz	GKDRUDINMYDCRM-BYNJWEBRSA-N	0	0	455.518	3.625	50	30		JHEARN
Cc1ccc(NC(=O)/C(C#N)=c2/s/c(=C/c3cccs3)c(=O)n2-c2ccccc2)cc1C	ZINC000013807415	555624100	/nfs/dbraw/zinc/62/41/00/555624100.db2.gz	LLMLZDBJNGQYRS-BSKLEVBYSA-N	0	0	457.580	3.719	50	30		JHEARN
COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3cc(OC)c(OC)c(OC)c3)C2)cc1OC	ZINC000020086037	555631668	/nfs/dbraw/zinc/63/16/68/555631668.db2.gz	RBMYSIYUXWXLAY-MYYSRTQBSA-N	0	0	492.532	3.737	50	30		JHEARN
O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(F)c1	ZINC000020171894	555681170	/nfs/dbraw/zinc/68/11/70/555681170.db2.gz	WWMLTKOOGXJNMO-LTDXDOBXSA-N	0	0	450.510	3.526	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1	ZINC000020232077	555722067	/nfs/dbraw/zinc/72/20/67/555722067.db2.gz	VVIRKHRILKEQNU-RUZDIDTESA-N	0	0	476.573	3.860	50	30		JHEARN
CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC	ZINC000020234076	555725614	/nfs/dbraw/zinc/72/56/14/555725614.db2.gz	FOGTYOLXFVIKRX-VWLOTQADSA-N	0	0	494.588	3.703	50	30		JHEARN
C=CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000020308606	555765060	/nfs/dbraw/zinc/76/50/60/555765060.db2.gz	TWEZWTSHYGVSJO-RUZDIDTESA-N	0	0	474.557	3.934	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(Br)cc2)c([O-])c1	ZINC000020309682	555767153	/nfs/dbraw/zinc/76/71/53/555767153.db2.gz	UIIHJWRZVSLAAC-FQEVSTJZSA-N	0	0	489.366	3.693	50	30		JHEARN
CCOC(=O)[C@@](NC(=O)c1ccncc1)(Nc1sc2c(c1C#N)CCCC2)C(F)(F)F	ZINC000020609106	555845670	/nfs/dbraw/zinc/84/56/70/555845670.db2.gz	FLDZRJRFBWPZDG-LJQANCHMSA-N	0	0	452.458	3.557	50	30		JHEARN
Cc1cccc(NC(=O)CSc2nc(=O)n(CCCN3CCOCC3)c3c2CCCC3)c1	ZINC000022909249	555967079	/nfs/dbraw/zinc/96/70/79/555967079.db2.gz	KIGBRVKLNRLDGQ-UHFFFAOYSA-N	0	0	456.612	3.533	50	30		JHEARN
N#CCn1c(CN2CCN(Cc3ccc(C#N)cc3)CC2)nc2scc(-c3ccccc3)c2c1=O	ZINC000023247949	556034083	/nfs/dbraw/zinc/03/40/83/556034083.db2.gz	TXWNHWZCBUKMKM-UHFFFAOYSA-N	0	0	480.597	3.838	50	30		JHEARN
C=CCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)Nc3ccc(N4CCCCC4)cc3)cc2C1=O	ZINC000012553273	556036944	/nfs/dbraw/zinc/03/69/44/556036944.db2.gz	VYLALAKRKRPVEO-QGZVFWFLSA-N	0	0	461.518	3.643	50	30		JHEARN
C=CCc1ccc(OC[C@@H](O)CN2C(=O)N[C@](CC)(c3cccc(Cl)c3)C2=O)c(OC)c1	ZINC000012799751	556114257	/nfs/dbraw/zinc/11/42/57/556114257.db2.gz	DBLMMLOZBYAWFI-YADARESESA-N	0	0	458.942	3.674	50	30		JHEARN
C=CCc1ccccc1OC[C@H](O)CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O	ZINC000024095231	556121229	/nfs/dbraw/zinc/12/12/29/556121229.db2.gz	OQYUILHXLRFETA-UFHPHHKVSA-N	0	0	456.542	3.845	50	30		JHEARN
C=CCn1c(SCC(=O)NCCOc2ccccc2OC)nc2sc3c(c2c1=O)CCCC3	ZINC000012939864	556153723	/nfs/dbraw/zinc/15/37/23/556153723.db2.gz	SPKUSZUKYCKEOA-UHFFFAOYSA-N	0	0	485.631	3.819	50	30		JHEARN
O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1cc(Br)ccc1Cl	ZINC000012940691	556154533	/nfs/dbraw/zinc/15/45/33/556154533.db2.gz	JMOIDAORJQCNHR-UHFFFAOYSA-N	0	0	456.749	3.825	50	30		JHEARN
N#C[C@@H](/C=N\OCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccc(F)cc1	ZINC000012957414	556161953	/nfs/dbraw/zinc/16/19/53/556161953.db2.gz	HJAQOGCFBKODNR-OITWTGJZSA-N	0	0	483.853	3.851	50	30		JHEARN
Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)ccc1OCC(C)C	ZINC000017123459	556220243	/nfs/dbraw/zinc/22/02/43/556220243.db2.gz	FZIBXIDOEBWECC-RUZDIDTESA-N	0	0	493.604	3.725	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3OC)C2)[C@H]1c1ccccn1	ZINC000017532956	556262091	/nfs/dbraw/zinc/26/20/91/556262091.db2.gz	MTWPHPVDSRXNOV-GLYQVZKVSA-N	0	0	490.556	3.804	50	30		JHEARN
O=S1(=O)CC[C@H](/N=C/c2cn(-c3ccccc3)nc2-c2ccc(I)cc2)C1	ZINC000026965036	556267222	/nfs/dbraw/zinc/26/72/22/556267222.db2.gz	SWVYDZNPTNZZNR-YPKZHZFPSA-N	0	0	491.354	3.750	50	30		JHEARN
C[C@@H](C(=O)Nc1ccccc1C(F)(F)F)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1	ZINC000027105294	556274133	/nfs/dbraw/zinc/27/41/33/556274133.db2.gz	UBTCIBMUGDJFAH-AWEZNQCLSA-N	0	0	459.428	3.974	50	30		JHEARN
Cc1cc(C)nc(N=C(NCCc2c[nH]c3ccc(Cl)cc23)NC(=O)CSc2nccn2C)n1	ZINC000018077315	556284083	/nfs/dbraw/zinc/28/40/83/556284083.db2.gz	NJEJMZHZXKNGNJ-UHFFFAOYSA-N	0	0	497.028	3.881	50	30		JHEARN
COc1ccc([C@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@@H]3c3ccnc4ccccc43)C2)cc1OC	ZINC000018200704	556308317	/nfs/dbraw/zinc/30/83/17/556308317.db2.gz	WAIARDIUGLWXIX-OYLFLEFRSA-N	0	0	468.517	3.841	50	30		JHEARN
N#Cc1c2c(sc1NC(=O)CCSc1nnc(N3CCCC3)n1C[C@@H]1CCCO1)CCCC2	ZINC000028484094	556334091	/nfs/dbraw/zinc/33/40/91/556334091.db2.gz	PNYIKXCICNUGDJ-INIZCTEOSA-N	0	0	486.667	3.990	50	30		JHEARN
Cc1ccc([C@H](NC(=O)CN2C(=O)N[C@](C)(c3ccc(C#N)cc3)C2=O)c2cccs2)cc1	ZINC000019296914	556338666	/nfs/dbraw/zinc/33/86/66/556338666.db2.gz	OWIQHZVWHYECEL-WIOPSUGQSA-N	0	0	458.543	3.601	50	30		JHEARN
C=CCn1c(SCc2coc(-c3ccc(Cl)cc3)n2)nnc1[C@@H]1CCS(=O)(=O)C1	ZINC000029643498	556354617	/nfs/dbraw/zinc/35/46/17/556354617.db2.gz	YNWFPKQAMOABBK-CQSZACIVSA-N	0	0	450.973	3.967	50	30		JHEARN
COc1ccc(OC)c(C=CC(=O)Nc2ccc(S(=O)(=O)N=C3CCCCCN3)cc2)c1	ZINC000030679092	556369877	/nfs/dbraw/zinc/36/98/77/556369877.db2.gz	UOCPYWXJRLCQQC-VGOFMYFVSA-N	0	0	457.552	3.607	50	30		JHEARN
CCOc1c(Cl)cc(C(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)cc1OC	ZINC000031778785	556403944	/nfs/dbraw/zinc/40/39/44/556403944.db2.gz	AIDGKHPRVBKUKA-UHFFFAOYSA-N	0	0	471.920	3.889	50	30		JHEARN
N#Cc1cccnc1N1CC[NH+]([C@@H](C(=O)[O-])c2c[nH]c3cc(OCc4ccccc4)ccc32)CC1	ZINC000032095765	556415666	/nfs/dbraw/zinc/41/56/66/556415666.db2.gz	ALMAPBNTAWPSNF-RUZDIDTESA-N	0	0	467.529	3.961	50	30		JHEARN
O=C(Nc1cccc(C#Cc2cccs2)c1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1	ZINC000032907511	556531862	/nfs/dbraw/zinc/53/18/62/556531862.db2.gz	MROSWWCIWMWDSK-UHFFFAOYSA-N	0	0	475.595	3.948	50	30		JHEARN
Cc1c(C)n(C2CCCC2)c(NC(=O)COC(=O)[C@H]2CC(c3cccc(F)c3)=NO2)c1C#N	ZINC000032912283	556536829	/nfs/dbraw/zinc/53/68/29/556536829.db2.gz	FZWMDWPGJVOLIX-OAQYLSRUSA-N	0	0	452.486	3.906	50	30		JHEARN
CCOc1ccccc1C(=O)N=c1c(C#N)cc2c(nc3c(C)cccn3c2=O)n1CC(C)C	ZINC000058144306	569601973	/nfs/dbraw/zinc/60/19/73/569601973.db2.gz	GKDRUDINMYDCRM-UHFFFAOYSA-N	0	0	455.518	3.625	50	30		JHEARN
CCn1nc(C)c(CNC(=NC(=O)c2ccc(NC(C)=O)cc2)Nc2cccc(OC)c2)c1C	ZINC000032971932	569604063	/nfs/dbraw/zinc/60/40/63/569604063.db2.gz	WUXYLFHTOOVMIE-UHFFFAOYSA-N	0	0	462.554	3.885	50	30		JHEARN
COc1ccc(Cl)cc1NC(=NC(=O)c1ccc2c(c1)OCO2)NCc1c(C)nn(C)c1C	ZINC000032972436	569604278	/nfs/dbraw/zinc/60/42/78/569604278.db2.gz	WFXSQOBORQPZSX-UHFFFAOYSA-N	0	0	469.929	3.826	50	30		JHEARN
COC(=O)c1cccc(NC(=NC(=O)c2ccc(Cl)cc2)NCCc2c(C)nn(C)c2C)c1	ZINC000032973657	569605037	/nfs/dbraw/zinc/60/50/37/569605037.db2.gz	OQWBSVBEGOETRR-UHFFFAOYSA-N	0	0	467.957	3.918	50	30		JHEARN
N#Cc1ccccc1Sc1ccccc1C(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	ZINC000032983335	569606851	/nfs/dbraw/zinc/60/68/51/569606851.db2.gz	OSISISMSPHCPDH-HSZRJFAPSA-N	0	0	485.565	3.834	50	30		JHEARN
Cc1ccc(C)c(NC(=O)[C@@H](c2ccccc2)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c1	ZINC000035336487	569681119	/nfs/dbraw/zinc/68/11/19/569681119.db2.gz	KGGXTPRDXLMMCB-AREMUKBSSA-N	0	0	488.613	3.861	50	30		JHEARN
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1F	ZINC000095346327	569722358	/nfs/dbraw/zinc/72/23/58/569722358.db2.gz	SAKZWKIQEYQVEU-NRFANRHFSA-N	0	0	464.453	3.907	50	30		JHEARN
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1F	ZINC000095875807	569729341	/nfs/dbraw/zinc/72/93/41/569729341.db2.gz	VFJVKBJGCPBUKJ-NRFANRHFSA-N	0	0	464.453	3.907	50	30		JHEARN
CCCCCCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2NCCO)SC1=S	ZINC000095927179	569730462	/nfs/dbraw/zinc/73/04/62/569730462.db2.gz	ZXIBUXODVIEUID-LGMDPLHJSA-N	0	0	460.625	3.579	50	30		JHEARN
COc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2ccncc2)cc2c1OCO2	ZINC000096335807	569740189	/nfs/dbraw/zinc/74/01/89/569740189.db2.gz	VNIKNCHCIQRNDM-IBGZPJMESA-N	0	0	450.472	3.659	50	30		JHEARN
O=C1NC(=O)N(c2ccc(F)cc2)[C@H]2NC(c3ccc(F)cc3)=NC(C(F)(F)F)(C(F)(F)F)[C@@H]12	ZINC000098008432	569749460	/nfs/dbraw/zinc/74/94/60/569749460.db2.gz	VGBNZZWYXICGSS-UKRRQHHQSA-N	0	0	492.326	3.877	50	30		JHEARN
CCOC(=O)C1=C(Nc2ccccc2OC)SC(=Cc2cc(O)c(OC)c(OC)c2)C1=O	ZINC000036258078	569758907	/nfs/dbraw/zinc/75/89/07/569758907.db2.gz	HPYBGMUVQBNTPW-LDADJPATSA-N	0	0	457.504	3.962	50	30		JHEARN
CCCCCC(=O)N1CCN(CCNC=C2C(=O)CC(c3ccc(Cl)cc3)CC2=O)CC1	ZINC000100424831	569760019	/nfs/dbraw/zinc/76/00/19/569760019.db2.gz	LFSJLFPOLVLSPK-UHFFFAOYSA-N	0	0	460.018	3.554	50	30		JHEARN
O=[N+]([O-])c1ccc(N=NC2=C(NNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CCC2)c([N+](=O)[O-])c1	ZINC000100475208	569761802	/nfs/dbraw/zinc/76/18/02/569761802.db2.gz	YWVMOCNJIYCVCB-MGYAYREDSA-N	0	0	458.347	3.739	50	30		JHEARN
Cc1cc(C)c(S(=O)(=O)/N=C2\C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)c(C)c1	ZINC000100573573	569764995	/nfs/dbraw/zinc/76/49/95/569764995.db2.gz	JXDXPSCPSIMZHZ-XTCLZLMSSA-N	0	0	494.594	3.849	50	30		JHEARN
Cc1ccc(S(=O)(=O)/N=C2\C=C(NS(=O)(=O)c3ccc(C)cc3)C(=O)c3ccccc32)cc1	ZINC000100634496	569765962	/nfs/dbraw/zinc/76/59/62/569765962.db2.gz	XJKZVNSDVBKDDF-YYDJUVGSSA-N	0	0	480.567	3.540	50	30		JHEARN
C#CCn1c2ccc(NC(C)=O)cc2s/c1=N\C(=O)c1ccccc1I	ZINC000100704020	569767180	/nfs/dbraw/zinc/76/71/80/569767180.db2.gz	DDFOQVCRNBVAHW-QOCHGBHMSA-N	0	0	475.311	3.640	50	30		JHEARN
C#CCOC[C@H](O)CN(CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1	ZINC000036346160	569769085	/nfs/dbraw/zinc/76/90/85/569769085.db2.gz	XQLFBJDXEQUOLK-XMMPIXPASA-N	0	0	463.578	3.741	50	30		JHEARN
C#CCOC[C@@H](O)CN(CCOC)Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1cccc(F)c1	ZINC000036346627	569770475	/nfs/dbraw/zinc/77/04/75/569770475.db2.gz	ABEPRVDRGWOFBI-QHCPKHFHSA-N	0	0	485.531	3.710	50	30		JHEARN
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2/sc3cc(OCC)ccc3n2C)cc1	ZINC000100821090	569771170	/nfs/dbraw/zinc/77/11/70/569771170.db2.gz	LLGSREOQXOFULC-WCWDXBQESA-N	0	0	471.604	3.742	50	30		JHEARN
C=CCn1c2c(cccc2OCC)s/c1=N\C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1	ZINC000100909619	569775070	/nfs/dbraw/zinc/77/50/70/569775070.db2.gz	MJBLEFQZKULHFD-VHXPQNKSSA-N	0	0	471.604	3.813	50	30		JHEARN
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccn1)c1ccc(Br)cc1	ZINC000101062545	569780809	/nfs/dbraw/zinc/78/08/09/569780809.db2.gz	HEYIWBWNVHCHPT-WOOAAIBNSA-N	0	0	450.292	3.861	50	30		JHEARN
CCNC(=O)[C@]1(OCc2ccccc2C#N)C[C@H]2OC(C)(C)O[C@H]2[C@H](OCc2ccc(F)cc2)C1	ZINC000037422137	569788654	/nfs/dbraw/zinc/78/86/54/569788654.db2.gz	DUGDUWFWDDBMRM-CHQSNSNVSA-N	0	0	482.552	3.988	50	30		JHEARN
CCCCCCCCOC(=O)C1C(C)=Nc2nnnn2[C@@H]1c1cc(OC)c(OC)cc1OC	ZINC000101284486	569789176	/nfs/dbraw/zinc/78/91/76/569789176.db2.gz	NZHOXWNWHHUHBU-OAQYLSRUSA-N	0	0	459.547	3.892	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Cl)c2)cc1	ZINC000101287822	569789653	/nfs/dbraw/zinc/78/96/53/569789653.db2.gz	FIXQWLROKUMBQO-AYWGPLOBSA-N	0	0	482.964	3.659	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1coc2ccccc2c1=O	ZINC000101913832	569807805	/nfs/dbraw/zinc/80/78/05/569807805.db2.gz	KTOQZVRPWGJLAR-ZQQNNKCXSA-N	0	0	491.540	3.892	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NC3CC3)N2[C@H]1c1cc(OC)cc(OC)c1	ZINC000102745216	569819767	/nfs/dbraw/zinc/81/97/67/569819767.db2.gz	WSZFROSMDNKQAB-QFIPXVFZSA-N	0	0	469.563	3.677	50	30		JHEARN
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@H]3c3ccccc3F)oc21	ZINC000102933027	569829023	/nfs/dbraw/zinc/82/90/23/569829023.db2.gz	WHNOMLBMOWTYMK-AYWGPLOBSA-N	0	0	494.519	3.725	50	30		JHEARN
CN1c2ccccc2C(C)(C)/C1=C/C(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-]	ZINC000103131841	569833129	/nfs/dbraw/zinc/83/31/29/569833129.db2.gz	VOCZUSLUZWTHMD-UCQKPKSFSA-N	0	0	485.562	3.639	50	30		JHEARN
CC(=O)Nc1cccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2ccc(Br)cc2)c1	ZINC000046129469	569844842	/nfs/dbraw/zinc/84/48/42/569844842.db2.gz	BVCMOLCBFVALLU-LJQANCHMSA-N	0	0	459.344	3.784	50	30		JHEARN
Cc1ccccc1N1C(=O)c2ccc(C(=O)N3CCN([C@H](C#N)c4ccc(F)cc4)CC3)cc2C1=O	ZINC000049632630	569850005	/nfs/dbraw/zinc/85/00/05/569850005.db2.gz	FSASEMIFHCJELJ-RUZDIDTESA-N	0	0	482.515	3.957	50	30		JHEARN
NC1=C(c2nc(-c3ccc(Br)cc3)cs2)C(=O)CN1CCc1nc(-c2ccco2)no1	ZINC000218545452	569883423	/nfs/dbraw/zinc/88/34/23/569883423.db2.gz	AOLLUSUZKJMHTJ-UHFFFAOYSA-N	0	0	498.362	3.970	50	30		JHEARN
CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c(OCC)c(OC)c1	ZINC000220952593	569883672	/nfs/dbraw/zinc/88/36/72/569883672.db2.gz	DKVRDIFJBWWXPE-INIZCTEOSA-N	0	0	466.328	3.711	50	30		JHEARN
C=CCN1C(=O)[C@]2(SC1=S)[C@H](c1ccco1)CN(C)[C@@]21c2cc(Cl)ccc2N(C)C1=O	ZINC000227249089	570040123	/nfs/dbraw/zinc/04/01/23/570040123.db2.gz	ABRCIZNUNFFRMD-ITEAAPOESA-N	0	0	474.007	3.619	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@H]2c1cccs1	ZINC000239229145	570049544	/nfs/dbraw/zinc/04/95/44/570049544.db2.gz	UTJUYUKLDGXRQS-RWAHWCJQSA-N	0	0	481.570	3.983	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(OC)cc1	ZINC000239231169	570049628	/nfs/dbraw/zinc/04/96/28/570049628.db2.gz	VBHRPQVUOXZALY-VQUVXCFPSA-N	0	0	453.535	3.794	50	30		JHEARN
CC(=NO)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2([N+](=O)[O-])c4ccccc4C3c3ccccc32)cc1	ZINC000252589979	570083882	/nfs/dbraw/zinc/08/38/82/570083882.db2.gz	AOVJRSFFRNIQMT-VUUXHMSQSA-N	0	0	453.454	3.670	50	30		JHEARN
C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/Cc3ccccc3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1	ZINC000253530754	570102988	/nfs/dbraw/zinc/10/29/88/570102988.db2.gz	XHCMFPDIAHSYCE-QQLBMCCWSA-N	0	0	493.644	3.970	50	30	biogenic	JHEARN
CC(=O)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](OC(C)=O)C[C@@]21C	ZINC000253533945	570103384	/nfs/dbraw/zinc/10/33/84/570103384.db2.gz	UXIOOFFEDDGBOZ-SXNXITIFSA-N	0	0	460.542	3.922	50	30		JHEARN
C=C1[C@H](C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]2(O)[C@H](/C=C/C[C@H](C)CCC[C@@H]2CCC(=O)O2)[C@@H]1O	ZINC000253591963	570104096	/nfs/dbraw/zinc/10/40/96/570104096.db2.gz	VJQJWFGRYRQFRH-BWKRLXHTSA-N	0	0	481.633	3.716	50	30		JHEARN
CCCCNC(=O)C(C#N)=c1sc(=Cc2ccccc2OC(F)F)c(=O)n1-c1c(C)cccc1C	ZINC000254351355	570105691	/nfs/dbraw/zinc/10/56/91/570105691.db2.gz	VNNRYCVMANTZHU-UHFFFAOYSA-N	0	0	497.567	3.537	50	30		JHEARN
COc1c2c(c(Br)c3c1C=C(C(=O)c1ccc4c(c1)CCN4C(C)=O)N(C)CC3)OCO2	ZINC000263586471	570171775	/nfs/dbraw/zinc/17/17/75/570171775.db2.gz	UTMLRQJESUPFQM-UHFFFAOYSA-N	0	0	499.361	3.807	50	30	biogenic	JHEARN
CCOc1cc(C=Nn2c(N)c(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)ccc1O	ZINC000334158045	570184181	/nfs/dbraw/zinc/18/41/81/570184181.db2.gz	KMTCCWZOBMOXCS-UHFFFAOYSA-N	0	0	493.570	3.829	50	30		JHEARN
COc1ccc(CCNC(=O)CSc2nc(-c3ccc4c(c3)OCO4)ccc2C#N)cc1OC	ZINC000001125822	194036089	/nfs/dbraw/zinc/03/60/89/194036089.db2.gz	FQLHANUSGOKDFD-UHFFFAOYSA-N	0	0	477.542	3.817	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1ccc(C(C)(C)C)cc1	ZINC000003323431	194281937	/nfs/dbraw/zinc/28/19/37/194281937.db2.gz	JTVZKHBHWWIXTJ-UHFFFAOYSA-N	0	0	485.635	3.807	50	30		JHEARN
COc1ccc(/C=N/N=C2/NC(=O)/C(=C/c3cccc([N+](=O)[O-])c3)S2)cc1Br	ZINC000003660737	194355133	/nfs/dbraw/zinc/35/51/33/194355133.db2.gz	XUUVPOPDKKVGOI-HFSVPXTQSA-N	0	0	461.297	3.960	50	30		JHEARN
CCCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1OC	ZINC000004789555	194399748	/nfs/dbraw/zinc/39/97/48/194399748.db2.gz	WOEREEYUBHDLOJ-PRPYNDMISA-N	0	0	471.550	3.660	50	30		JHEARN
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Cl)c(Cl)c1	ZINC000004787260	194398988	/nfs/dbraw/zinc/39/89/88/194398988.db2.gz	KPMXDTCQYACVMD-OWOPXTPDSA-N	0	0	482.360	3.796	50	30		JHEARN
Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3ccccc3OCc3ccccc3C#N)C2=O)c1	ZINC000009263325	194645162	/nfs/dbraw/zinc/64/51/62/194645162.db2.gz	LLNKPJDQFWZOSR-OEAKJJBVSA-N	0	0	466.497	3.977	50	30		JHEARN
Cc1cc(C(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)c(C)n1Cc1ccccc1	ZINC000012611566	195054030	/nfs/dbraw/zinc/05/40/30/195054030.db2.gz	HRWVMFAXIXQQMR-UHFFFAOYSA-N	0	0	450.564	3.876	50	30		JHEARN
COc1ccc(N2CCN(CC(=O)Nc3c(C#N)c(C)c(C)n3-c3cccc(F)c3)CC2)cc1	ZINC000012636213	195067950	/nfs/dbraw/zinc/06/79/50/195067950.db2.gz	OZQXHNTXIWBFFT-UHFFFAOYSA-N	0	0	461.541	3.874	50	30		JHEARN
Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1	ZINC000012676427	195082312	/nfs/dbraw/zinc/08/23/12/195082312.db2.gz	DSKDDLLWIHIJLE-UHFFFAOYSA-N	0	0	482.610	3.671	50	30		JHEARN
C=C(C)COc1ccc2c(C)c(CC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(=O)oc2c1C	ZINC000012890637	195172791	/nfs/dbraw/zinc/17/27/91/195172791.db2.gz	RPCHMZHHNYOOEM-UXHICEINSA-N	0	0	474.557	3.715	50	30	biogenic	JHEARN
Cc1ccc(NC(=S)N/N=C\c2c[nH]c3ccc(S(=O)(=O)N4CCCCC4)cc23)cc1	ZINC000058095081	195364697	/nfs/dbraw/zinc/36/46/97/195364697.db2.gz	JONVBJIMEZIJQV-IWIPYMOSSA-N	0	0	455.609	3.971	50	30		JHEARN
O=C(C=Cc1ccc(Cl)cc1Cl)OCC(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1	ZINC000096488342	130105112	/nfs/dbraw/zinc/10/51/12/130105112.db2.gz	XUXCXUTUYMSZBP-CLFYSBASSA-N	0	0	496.372	3.659	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(OC)c2OC)cc1	ZINC000102436391	130131076	/nfs/dbraw/zinc/13/10/76/130131076.db2.gz	FESIHKONJPCTNZ-MOBKVPTQSA-N	0	0	460.486	3.729	50	30		JHEARN
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)s1	ZINC000102495729	130149691	/nfs/dbraw/zinc/14/96/91/130149691.db2.gz	FPSMHTLXRPNGMS-MRJHHRETSA-N	0	0	483.634	3.811	50	30		JHEARN
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C)cc2)cc1	ZINC000102505511	130159615	/nfs/dbraw/zinc/15/96/15/130159615.db2.gz	SALNJKULMZVTGN-NXLSWJSLSA-N	0	0	464.562	3.538	50	30		JHEARN
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)c1C	ZINC000102516303	130169561	/nfs/dbraw/zinc/16/95/61/130169561.db2.gz	TYJGPCPYNJGRHD-PGVNHDJNSA-N	0	0	463.465	3.574	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(Br)cc1	ZINC000102531254	130184561	/nfs/dbraw/zinc/18/45/61/130184561.db2.gz	MVDCMKSCLIWQLS-LFVOPCPISA-N	0	0	460.324	3.916	50	30		JHEARN
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)ccc1O	ZINC000102553821	130204714	/nfs/dbraw/zinc/20/47/14/130204714.db2.gz	IYJHLBNTLJCQCQ-SBXHHDGASA-N	0	0	473.481	3.794	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cccc(OC)c1OC	ZINC000102559092	130208171	/nfs/dbraw/zinc/20/81/71/130208171.db2.gz	LKZOHAKBVNADLA-PRPYNDMISA-N	0	0	483.561	3.803	50	30		JHEARN
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)ccc1O	ZINC000102559311	130208571	/nfs/dbraw/zinc/20/85/71/130208571.db2.gz	VMCNWWNNKMFFSX-NPJIAGGLSA-N	0	0	487.508	3.836	50	30		JHEARN
COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)c1	ZINC000102681879	130236289	/nfs/dbraw/zinc/23/62/89/130236289.db2.gz	XNQFYEOFVCUMCJ-UHABRVIFSA-N	0	0	463.515	3.805	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)c(OC)c2)cc1	ZINC000102797561	130306403	/nfs/dbraw/zinc/30/64/03/130306403.db2.gz	LWTVQPJNDQKDIV-AYWGPLOBSA-N	0	0	460.486	3.816	50	30		JHEARN
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc(OC)c2OC)nc1C	ZINC000102806181	130313442	/nfs/dbraw/zinc/31/34/42/130313442.db2.gz	GLQOXZCCZFYRKN-GHNGSUTGSA-N	0	0	494.525	3.882	50	30		JHEARN
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1	ZINC000102857441	130326970	/nfs/dbraw/zinc/32/69/70/130326970.db2.gz	HMCNUSWIHTXPSZ-NPJIAGGLSA-N	0	0	478.589	3.928	50	30		JHEARN
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)cc1C	ZINC000102876683	130349430	/nfs/dbraw/zinc/34/94/30/130349430.db2.gz	WZPOGAMNPUJVKV-IUKMQXEJSA-N	0	0	493.604	3.713	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCOC)cc1OC	ZINC000102879648	130354916	/nfs/dbraw/zinc/35/49/16/130354916.db2.gz	FLRWEMWRKOBKED-HOGKFDNTSA-N	0	0	455.507	3.561	50	30		JHEARN
C#CCOc1cc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3ccc(C)cc3)n2)ccc1OC	ZINC000021726830	518320037	/nfs/dbraw/zinc/32/00/37/518320037.db2.gz	SHQVLJPBWMZCCB-FQEVSTJZSA-N	0	0	480.528	3.836	50	30		JHEARN
CC(C)(C)C(=O)[C@@H]1[C@H](c2cccnc2)[C@@](C#N)(C(N)=O)[C@@H]2C=Cc3ccc4cccnc4c3N12	ZINC000015024006	518595271	/nfs/dbraw/zinc/59/52/71/518595271.db2.gz	ACFOUEMSIKFSGZ-WOXZAOIMSA-N	0	0	451.530	3.608	50	30		JHEARN
C=C(C)COc1ccc2nc(C)n(-c3ccc(C(=O)NCCCn4ccnc4)cc3)c(=O)c2c1	ZINC000020736432	518616866	/nfs/dbraw/zinc/61/68/66/518616866.db2.gz	UXUMWOUPRMFDLK-UHFFFAOYSA-N	0	0	457.534	3.666	50	30		JHEARN
C=C(Cl)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1ccc(F)cc1	ZINC000009508798	518651422	/nfs/dbraw/zinc/65/14/22/518651422.db2.gz	YKAVZKPBPCDHIN-UHFFFAOYSA-N	0	0	495.001	3.939	50	30		JHEARN
C=CCC[C@H](O)CN(CCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1OC	ZINC000036308982	518722559	/nfs/dbraw/zinc/72/25/59/518722559.db2.gz	JRPKXCPZFSKBHO-UNMCSNQZSA-N	0	0	488.650	3.537	50	30		JHEARN
C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)C[C@@H](O)COC(C)C	ZINC000036309696	518750724	/nfs/dbraw/zinc/75/07/24/518750724.db2.gz	VRITYHQNNQVFHS-OFNKIYASSA-N	0	0	476.614	3.666	50	30		JHEARN
C=CCN(CC=C)C(=O)c1cn(CCc2ccccn2)cc(C(=O)NCc2ccc(C)cc2)c1=O	ZINC000015008506	518768530	/nfs/dbraw/zinc/76/85/30/518768530.db2.gz	TXXKZSHMXCVSPB-UHFFFAOYSA-N	0	0	470.573	3.539	50	30		JHEARN
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3cc4c(cc3s2)OCCO4)cc1	ZINC000009832442	518772663	/nfs/dbraw/zinc/77/26/63/518772663.db2.gz	GTXPNTZADVSNNS-UHFFFAOYSA-N	0	0	471.560	3.683	50	30		JHEARN
CC(C)(C)OC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@]12c1cc(Br)ccc1NC2=O	ZINC000004157124	518775435	/nfs/dbraw/zinc/77/54/35/518775435.db2.gz	HYEMWAMJVMADAO-HSZRJFAPSA-N	0	0	489.366	3.824	50	30		JHEARN
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)N2CCN(CCC)CC2)c1	ZINC000009711906	518811360	/nfs/dbraw/zinc/81/13/60/518811360.db2.gz	QONGCZFGVRHGEC-UHFFFAOYSA-N	0	0	462.015	3.889	50	30		JHEARN
C=CCN(c1ccccc1)S(=O)(=O)c1ccc2ncc(C(=O)NCCc3ccccc3)c(O)c2c1	ZINC000004654432	518818579	/nfs/dbraw/zinc/81/85/79/518818579.db2.gz	GXTHLFXCWFAGEB-UHFFFAOYSA-N	0	0	487.581	3.882	50	30		JHEARN
C=CCN1C(=O)C(=Cc2cc(I)c(OCC)c(OCC)c2)C(=O)NC1=S	ZINC000016688382	518831897	/nfs/dbraw/zinc/83/18/97/518831897.db2.gz	WYHPWVUVZPPQDQ-WQLSENKSSA-N	0	0	486.331	3.742	50	30		JHEARN
C=CCN1C(=O)[C@@](O)(CC(=O)c2cc(Br)c(Br)o2)c2ccccc21	ZINC000010059214	518844339	/nfs/dbraw/zinc/84/43/39/518844339.db2.gz	OWNOFOHSYBKJNQ-QGZVFWFLSA-N	0	0	455.102	3.798	50	30		JHEARN
C=CCN1C(=O)c2ccc(C(=O)OCc3csc(CC(=O)Nc4ccc(C)cc4)n3)cc2C1=O	ZINC000009284363	518851379	/nfs/dbraw/zinc/85/13/79/518851379.db2.gz	UFHPXQNLQXYZRV-UHFFFAOYSA-N	0	0	475.526	3.772	50	30		JHEARN
C=CCN1C2=C(C(=O)N([C@H](C)C(=O)NCC(C)C)C2)[C@H](c2cccc(Oc3ccccc3)c2)NC1=O	ZINC000035969295	518857104	/nfs/dbraw/zinc/85/71/04/518857104.db2.gz	QNFGMCRHNHCDAC-CLOONOSVSA-N	0	0	488.588	3.988	50	30		JHEARN
C=CCN1C2=C(C(=O)N([C@H](C(=O)N3CCCC3)C(C)C)C2)[C@H](c2ccccc2C(F)(F)F)NC1=O	ZINC000035971641	518858139	/nfs/dbraw/zinc/85/81/39/518858139.db2.gz	KMCBCPOYTUEOAQ-SFTDATJTSA-N	0	0	490.526	3.701	50	30		JHEARN
C=CCN1c2ccccc2[C@@]2(c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCOC(C)C)C1=O	ZINC000009431942	518879454	/nfs/dbraw/zinc/87/94/54/518879454.db2.gz	MWHLTRQCGFPLNM-HHHXNRCGSA-N	0	0	476.504	3.979	50	30		JHEARN
C=CCN1c2ccccc2[C@]2(C1=O)C(C(=O)OCCCC)=C(N)OC1=C2C(=O)CC(C)(C)C1	ZINC000009695167	518879644	/nfs/dbraw/zinc/87/96/44/518879644.db2.gz	HKZQNJRYLXAYTE-AREMUKBSSA-N	0	0	450.535	3.644	50	30		JHEARN
C=CCNC(=O)[C@@H](NC(=O)c1cccs1)C1CCN(C(=O)Nc2cccc(Cl)c2)CC1	ZINC000036213873	518917759	/nfs/dbraw/zinc/91/77/59/518917759.db2.gz	ZAPXJJOEKMCSND-IBGZPJMESA-N	0	0	460.987	3.746	50	30		JHEARN
C=CCNC(=O)[C@@H]1CCCN(C(=O)c2cccc(NS(=O)(=O)c3c(C)cc(C)cc3C)c2)C1	ZINC000021710511	518919281	/nfs/dbraw/zinc/91/92/81/518919281.db2.gz	ZIWWNKDLNHODFO-OAQYLSRUSA-N	0	0	469.607	3.567	50	30		JHEARN
C=CCNC(=O)[C@@H]1CCCN(C(=O)c2cccc(NS(=O)(=O)c3ccc(C(C)C)cc3)c2)C1	ZINC000021710493	518919513	/nfs/dbraw/zinc/91/95/13/518919513.db2.gz	DTMOCDXCPIIZHH-OAQYLSRUSA-N	0	0	469.607	3.765	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1ccc(I)cc1	ZINC000016730158	518969474	/nfs/dbraw/zinc/96/94/74/518969474.db2.gz	XJVSSAJLTIHQFZ-MRXNPFEDSA-N	0	0	468.316	3.671	50	30		JHEARN
C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1	ZINC000009580790	518971245	/nfs/dbraw/zinc/97/12/45/518971245.db2.gz	XSEVJRDKJAUDCH-JOCHJYFZSA-N	0	0	459.462	3.805	50	30		JHEARN
C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cc(OC)c(OC)c(OC)c1)C1=C(CCCC1=O)N2	ZINC000006143641	519080988	/nfs/dbraw/zinc/08/09/88/519080988.db2.gz	MFRLDTRICWQJAD-KRWDZBQOSA-N	0	0	455.536	3.638	50	30		JHEARN
C=CCSc1nnc(NC(=O)[C@@H](C)SCc2nc3sc(C)c(C)c3c(=O)[nH]2)s1	ZINC000009508918	519088258	/nfs/dbraw/zinc/08/82/58/519088258.db2.gz	VJLPDOGOEWGNFI-SNVBAGLBSA-N	0	0	453.640	3.991	50	30		JHEARN
C=CCn1c(CC(=O)Nc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1	ZINC000016393817	519174964	/nfs/dbraw/zinc/17/49/64/519174964.db2.gz	SJTPMJLPTVCUFH-UHFFFAOYSA-N	0	0	496.549	3.601	50	30		JHEARN
C=CCn1c(CC(=O)Nc2ccccc2C)nnc1SCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1	ZINC000009262120	519176029	/nfs/dbraw/zinc/17/60/29/519176029.db2.gz	FJPPUMYNGYVUFH-UHFFFAOYSA-N	0	0	480.550	3.901	50	30		JHEARN
C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)c1c[nH]c(C(=O)N2CCCC2)c1	ZINC000009883055	519184810	/nfs/dbraw/zinc/18/48/10/519184810.db2.gz	NHGADIZTNXRBCX-UHFFFAOYSA-N	0	0	469.542	3.721	50	30		JHEARN
C=CCn1c(COc2ccccc2C)nnc1SCC(=O)N1CCN(c2ccccc2)CC1	ZINC000009264648	519188805	/nfs/dbraw/zinc/18/88/05/519188805.db2.gz	MDFBPDWHNRBKQQ-UHFFFAOYSA-N	0	0	463.607	3.792	50	30		JHEARN
C=CCn1c(SCC(=O)N2Cc3ccccc3C[C@H]2C(=O)OC)nnc1-c1cccc(C)c1	ZINC000010241316	519204819	/nfs/dbraw/zinc/20/48/19/519204819.db2.gz	FAZWGQNHKKURQJ-NRFANRHFSA-N	0	0	462.575	3.658	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nc2c3ccccc3[nH]c2c1=O	ZINC000017306528	519214612	/nfs/dbraw/zinc/21/46/12/519214612.db2.gz	VRJPEENDDFEONY-UHFFFAOYSA-N	0	0	462.531	3.971	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])nnc1-c1ccc(OC)cc1	ZINC000012371043	519218475	/nfs/dbraw/zinc/21/84/75/519218475.db2.gz	IKHACMNRHALQLM-UHFFFAOYSA-N	0	0	455.496	3.787	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)nnc1-c1cc2ccccc2o1	ZINC000015019013	519220116	/nfs/dbraw/zinc/22/01/16/519220116.db2.gz	PIHWLKQGIHJEJH-UHFFFAOYSA-N	0	0	474.546	3.799	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1[C@@H](C)NC(=O)c1ccccc1F	ZINC000001066482	519225492	/nfs/dbraw/zinc/22/54/92/519225492.db2.gz	CZCZANPMQZTNOA-CQSZACIVSA-N	0	0	457.506	3.964	50	30		JHEARN
C=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1[C@@H](C)NC(=O)c1ccccc1F	ZINC000009263147	519247806	/nfs/dbraw/zinc/24/78/06/519247806.db2.gz	CYAPXTDWNLWVHU-CQSZACIVSA-N	0	0	464.526	3.623	50	30		JHEARN
C=CCn1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1[C@H](C)NC(=O)c1ccccc1F	ZINC000009328908	519252268	/nfs/dbraw/zinc/25/22/68/519252268.db2.gz	NCNJVAOHIMZGQG-GJZGRUSLSA-N	0	0	497.552	3.942	50	30		JHEARN
C=CCn1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1[C@@H]1COc2ccccc2O1	ZINC000009503196	519252380	/nfs/dbraw/zinc/25/23/80/519252380.db2.gz	RVJOXHDNASAHNF-XOBRGWDASA-N	0	0	466.519	3.825	50	30		JHEARN
CC#CCN1C(=O)N[C@@](CCCc2ccccc2)(C2CCN(C(=O)c3ccsc3)CC2)C1=O	ZINC000011973498	519337992	/nfs/dbraw/zinc/33/79/92/519337992.db2.gz	JGGCVMQPSDQIBB-SANMLTNESA-N	0	0	463.603	3.937	50	30		JHEARN
CC#CCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN(Cc3ccc(F)cc3F)CC2)C1=O	ZINC000011840300	519341745	/nfs/dbraw/zinc/34/17/45/519341745.db2.gz	HAJITYKDQYSXSX-AREMUKBSSA-N	0	0	469.507	3.873	50	30		JHEARN
CC(=O)C1=C(C)N(C[C@@H]2CCCO2)C(=O)[C@@]1(NC(=O)c1ccc(C(C)(C)C)cc1)C(F)(F)F	ZINC000002872194	519366795	/nfs/dbraw/zinc/36/67/95/519366795.db2.gz	PVFXMFCZRGUKQY-FDDCHVKYSA-N	0	0	466.500	3.899	50	30		JHEARN
CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2	ZINC000002625062	519829049	/nfs/dbraw/zinc/82/90/49/519829049.db2.gz	KAVOSWJZDPOCIV-DEOSSOPVSA-N	0	0	463.563	3.869	50	30		JHEARN
CCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(Cl)cc1)=C(O)C(=O)N2CCCOC	ZINC000009556917	519865477	/nfs/dbraw/zinc/86/54/77/519865477.db2.gz	SRVGSXNYTFVESY-VWLOTQADSA-N	0	0	468.937	3.866	50	30		JHEARN
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OCC)cc1	ZINC000020561855	520254614	/nfs/dbraw/zinc/25/46/14/520254614.db2.gz	HUYPFNZYJFMTMZ-YTJPUZGESA-N	0	0	485.577	3.668	50	30		JHEARN
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Cl)cc1	ZINC000033834332	520255566	/nfs/dbraw/zinc/25/55/66/520255566.db2.gz	JUULWXUDZUFCFW-YFZFPPMRSA-N	0	0	475.969	3.923	50	30		JHEARN
CC1(C)CC2=C(C(=O)C1)[C@](NC(=O)c1ccncc1)(C(F)(F)F)C(=O)N2Cc1ccccc1	ZINC000012402192	520290008	/nfs/dbraw/zinc/29/00/08/520290008.db2.gz	KBNOTJUIPXUQFN-HSZRJFAPSA-N	0	0	457.452	3.798	50	30		JHEARN
CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCOC)[C@@]23c2ccccc2N(CC)C3=O)cc1	ZINC000009244237	520329052	/nfs/dbraw/zinc/32/90/52/520329052.db2.gz	FBZLPOINLBUSMI-MHZLTWQESA-N	0	0	478.545	3.611	50	30		JHEARN
CCOC(=O)/C(=N\Nc1ccc(Br)cc1)Sc1nnnn1-c1ccc(C)cc1	ZINC000033352604	520396354	/nfs/dbraw/zinc/39/63/54/520396354.db2.gz	NYFCVVHPEKWULW-LTGZKZEYSA-N	0	0	461.345	3.814	50	30		JHEARN
CCCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000009271712	520419241	/nfs/dbraw/zinc/41/92/41/520419241.db2.gz	CAOHIBJLMRXHGA-SBXHHDGASA-N	0	0	464.562	3.619	50	30		JHEARN
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000009046768	520420040	/nfs/dbraw/zinc/42/00/40/520420040.db2.gz	NBPDXYMFJVTGDE-SBXHHDGASA-N	0	0	464.562	3.538	50	30		JHEARN
CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1	ZINC000009301984	520466195	/nfs/dbraw/zinc/46/61/95/520466195.db2.gz	YRUDDISUKUUHFL-NPJIAGGLSA-N	0	0	494.588	3.628	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(Br)c1	ZINC000020609421	520501979	/nfs/dbraw/zinc/50/19/79/520501979.db2.gz	QUFNYXARENJLGC-LIXBPZJASA-N	0	0	462.340	3.625	50	30		JHEARN
CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1OC	ZINC000013914430	520782159	/nfs/dbraw/zinc/78/21/59/520782159.db2.gz	GXSCKAWVBFTYLL-SFHVURJKSA-N	0	0	450.329	3.997	50	30		JHEARN
CCCCOc1cccc(N2C(=NC(=O)Cc3ccc(OC)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000009422619	520903823	/nfs/dbraw/zinc/90/38/23/520903823.db2.gz	GIYIVKFUKDKPBD-DOZGJOANSA-N	0	0	488.631	3.718	50	30		JHEARN
CCOc1ccc(C(=O)NCC(=O)OCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)cc1OCC	ZINC000033481720	520907293	/nfs/dbraw/zinc/90/72/93/520907293.db2.gz	ZFKIZKWXQBYBKH-IWIPYMOSSA-N	0	0	480.561	3.638	50	30		JHEARN
CCOC(=O)NC(NNC(=Nc1ccc(OC)cc1)C(F)(F)F)(C(F)(F)F)C(F)(F)F	ZINC000033354321	520973534	/nfs/dbraw/zinc/97/35/34/520973534.db2.gz	DZLOVKNLJNPJRW-UHFFFAOYSA-N	0	0	470.292	3.949	50	30		JHEARN
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)NC(=O)C[C@@H]2c1cc(OC)ccc1OC	ZINC000014943996	521089465	/nfs/dbraw/zinc/08/94/65/521089465.db2.gz	AJYKHPDOGBUQEZ-VVBPWWLESA-N	0	0	455.532	3.559	50	30		JHEARN
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)NC(=O)C[C@H]2c1cc(OC)c(OC)c(OC)c1	ZINC000012412942	521089929	/nfs/dbraw/zinc/08/99/29/521089929.db2.gz	SOZRCZJTJVTAEP-DFFLPILJSA-N	0	0	485.558	3.567	50	30		JHEARN
CCOC(=O)c1ccc(NC(=NC(=O)c2ccc(F)cc2)NCCc2c(C)nn(C)c2C)cc1	ZINC000032973587	521478965	/nfs/dbraw/zinc/47/89/65/521478965.db2.gz	WUGYCUXYRDEWPT-UHFFFAOYSA-N	0	0	465.529	3.793	50	30		JHEARN
CCNC(=O)[C@]1(OCc2ccccc2C#N)C[C@H]2OC(C)(C)O[C@H]2[C@@H](OCc2ccccc2)C1	ZINC000037422716	521747039	/nfs/dbraw/zinc/74/70/39/521747039.db2.gz	GQJJRHWHLJOBHR-AALWMKDKSA-N	0	0	464.562	3.849	50	30		JHEARN
CNC(=O)c1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F	ZINC000043174901	521831320	/nfs/dbraw/zinc/83/13/20/521831320.db2.gz	HJBWBFZLDZWPHF-UHFFFAOYSA-N	0	0	477.443	3.532	50	30	world	JHEARN
CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1	ZINC000022699849	521970881	/nfs/dbraw/zinc/97/08/81/521970881.db2.gz	YOROMCUQUMIFJE-MBSDFSHPSA-N	0	0	484.622	3.721	50	30		JHEARN
COc1cc(/C=N/NC(N)=S)cc(Br)c1OCCOc1ccc(C)c(C)c1	ZINC000009425598	521990009	/nfs/dbraw/zinc/99/00/09/521990009.db2.gz	RGPGOHFIJNFDNP-SSDVNMTOSA-N	0	0	452.374	3.699	50	30		JHEARN
COC[C@@H](C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(Cl)c2)CC1	ZINC000002336314	522259629	/nfs/dbraw/zinc/25/96/29/522259629.db2.gz	MOUOFZDYUCIFIY-YLJYHZDGSA-N	0	0	479.968	3.795	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000009436785	523277405	/nfs/dbraw/zinc/27/74/05/523277405.db2.gz	FOTVEQUJCFGKGR-OAQYLSRUSA-N	0	0	454.479	3.997	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)cc2)cc1Cl	ZINC000009046316	523374359	/nfs/dbraw/zinc/37/43/59/523374359.db2.gz	OEIWUMHGTFBZRV-AYWGPLOBSA-N	0	0	484.980	3.801	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)cc1	ZINC000009186557	523376059	/nfs/dbraw/zinc/37/60/59/523376059.db2.gz	QTFQAZLQWIYWIQ-NXLSWJSLSA-N	0	0	464.562	3.573	50	30		JHEARN
COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4cccc(F)c4)CC3)o2)cc1OC	ZINC000021799749	523409482	/nfs/dbraw/zinc/40/94/82/523409482.db2.gz	DAQVEFALBZJTQS-VQHVLOKHSA-N	0	0	462.481	3.835	50	30		JHEARN
COc1ccc(/C=N/N=C2\NC(=O)/C(=C/c3ccccc3I)S2)cc1	ZINC000008427080	523441945	/nfs/dbraw/zinc/44/19/45/523441945.db2.gz	SCDRWQLIVCELDT-YPWBLNBHSA-N	0	0	463.300	3.894	50	30		JHEARN
COc1ccc(C(=O)C2C(=O)C(=O)N(CC(OC)OC)[C@@H]2c2cccc(Br)c2)cc1	ZINC000066088837	523548760	/nfs/dbraw/zinc/54/87/60/523548760.db2.gz	CKAKSIHLUITNLQ-LJQANCHMSA-N	0	0	476.323	3.655	50	30		JHEARN
COc1ccc(C(=O)CC(=CC(=O)Nc2ccc(Cl)c(Cl)c2)NNC(N)=S)cc1	ZINC000025574117	523550148	/nfs/dbraw/zinc/55/01/48/523550148.db2.gz	PGOCHYQFHXPJQI-CFRMEGHHSA-N	0	0	453.351	3.793	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2Cl)cc1	ZINC000009186713	523552027	/nfs/dbraw/zinc/55/20/27/523552027.db2.gz	CRUYEMASNWMCIT-JOCHJYFZSA-N	0	0	470.953	3.649	50	30		JHEARN
COc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1C	ZINC000009019752	523561063	/nfs/dbraw/zinc/56/10/63/523561063.db2.gz	IFMUWTRWMXLNOX-JOCHJYFZSA-N	0	0	470.953	3.568	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(OC)c(OC)c1	ZINC000020569528	523662312	/nfs/dbraw/zinc/66/23/12/523662312.db2.gz	UEPFSLPRCHOJRL-BKAZIGDYSA-N	0	0	483.561	3.803	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc2c(c1)OCO2	ZINC000020363131	523667823	/nfs/dbraw/zinc/66/78/23/523667823.db2.gz	ZYIYQHDZKJBLOP-ZGFCVWDJSA-N	0	0	481.545	3.904	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@@H]2c1cccs1	ZINC000020561196	523667897	/nfs/dbraw/zinc/66/78/97/523667897.db2.gz	UTJUYUKLDGXRQS-XLHILCRZSA-N	0	0	481.570	3.983	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1cc(OC)ccc1OC	ZINC000009243462	523793132	/nfs/dbraw/zinc/79/31/32/523793132.db2.gz	FSVFFYXDFSQOFI-QFIPXVFZSA-N	0	0	455.507	3.716	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(I)cc1	ZINC000009373042	523796404	/nfs/dbraw/zinc/79/64/04/523796404.db2.gz	SNPWFFIJOOQEGQ-QGZVFWFLSA-N	0	0	463.271	3.516	50	30		JHEARN
COc1ccc(CN(C(=O)CSc2ncc(C#N)c(N)n2)[C@H](C)Cc2cccs2)cc1	ZINC000027316898	523988531	/nfs/dbraw/zinc/98/85/31/523988531.db2.gz	LCDNCQNIQNAETN-OAHLLOKOSA-N	0	0	453.593	3.753	50	30		JHEARN
COC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)cc2)c1C	ZINC000009375203	524021039	/nfs/dbraw/zinc/02/10/39/524021039.db2.gz	DNRRRLYTTCUHQA-JOCHJYFZSA-N	0	0	475.501	3.600	50	30		JHEARN
C[C@@H]1CCCCN1C(=O)COC(=O)c1cccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)c1	ZINC000009613095	524089923	/nfs/dbraw/zinc/08/99/23/524089923.db2.gz	NJXICJSIOLLLII-MRXNPFEDSA-N	0	0	490.585	3.571	50	30		JHEARN
COc1cccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN2CCOCC2)c1	ZINC000009236581	524167963	/nfs/dbraw/zinc/16/79/63/524167963.db2.gz	MRHHBQWHBSXOEX-NXLSWJSLSA-N	0	0	476.529	3.585	50	30		JHEARN
COc1ccc(N(CC(=O)N(CCC#N)c2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1	ZINC000003301486	524359391	/nfs/dbraw/zinc/35/93/91/524359391.db2.gz	YWVMBNSQDKIDDB-UHFFFAOYSA-N	0	0	467.522	3.976	50	30		JHEARN
C[C@H]1CCc2c(sc3nc(SCC(=O)NCCC#N)n(-c4ccccc4F)c(=O)c23)C1	ZINC000009481928	524438112	/nfs/dbraw/zinc/43/81/12/524438112.db2.gz	IOSOUVIGAIRNNY-ZDUSSCGKSA-N	0	0	456.568	3.833	50	30		JHEARN
COc1ccccc1CNC(=O)c1ccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)cc1	ZINC000032933159	524481707	/nfs/dbraw/zinc/48/17/07/524481707.db2.gz	MZZCDILZAITIKO-UHFFFAOYSA-N	0	0	470.554	3.952	50	30		JHEARN
Cc1cc(C)n(CC(=O)Nc2ccccc2C(=O)NCCc2ccc(Cl)cc2)c(=O)c1C#N	ZINC000033048841	524513659	/nfs/dbraw/zinc/51/36/59/524513659.db2.gz	NYFMUBJZWKRDNZ-UHFFFAOYSA-N	0	0	462.937	3.601	50	30		JHEARN
COc1ccc(NC(=O)[C@H]2CC(=O)N=C(NN=Cc3ccc(Cl)cc3Cl)S2)cc1OC	ZINC000009851588	524610664	/nfs/dbraw/zinc/61/06/64/524610664.db2.gz	BAUVSBKNZVABGG-OLGPUJBVSA-N	0	0	481.361	3.961	50	30		JHEARN
Cc1ccc(CSc2nnc(-n3c4nc5c(C)cccn5c(=O)c4cc(C#N)c3=O)s2)cc1	ZINC000008611535	524649811	/nfs/dbraw/zinc/64/98/11/524649811.db2.gz	MRRKVMQUMAWOPA-UHFFFAOYSA-N	0	0	472.555	3.631	50	30		JHEARN
COc1ccc(OC)c(S(=O)(=O)N/N=C(/C)c2ccc(NC(=O)c3ccc(C)o3)cc2)c1	ZINC000020572476	524871772	/nfs/dbraw/zinc/87/17/72/524871772.db2.gz	JTMMRRSKZMKVAV-IWIPYMOSSA-N	0	0	457.508	3.560	50	30		JHEARN
C[C@@H]1CN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2cccc(Cl)c2)C[C@@H](C)O1	ZINC000012062011	525074399	/nfs/dbraw/zinc/07/43/99/525074399.db2.gz	RRFQSTHCJTWXSZ-SXGZJXTBSA-N	0	0	456.955	3.935	50	30		JHEARN
COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3cc(OC)c(OC)c(OC)c3)C2)cc1OC	ZINC000020086035	525232823	/nfs/dbraw/zinc/23/28/23/525232823.db2.gz	RBMYSIYUXWXLAY-OWJWWREXSA-N	0	0	492.532	3.737	50	30		JHEARN
COc1ccc([C@@H]2c3c4nc(-c5cccnc5)nn4cnc3OC3=C2C(=O)CCC3)cc1OC	ZINC000013574310	525280391	/nfs/dbraw/zinc/28/03/91/525280391.db2.gz	JTHQZWNUAZZWHV-FQEVSTJZSA-N	0	0	455.474	3.735	50	30		JHEARN
C[C@]1(c2ccc(C#N)cc2)NC(=O)N(CCC(=O)Nc2ccccc2C(=O)c2ccccc2)C1=O	ZINC000036395631	525314651	/nfs/dbraw/zinc/31/46/51/525314651.db2.gz	PETKNHCWAMQBLG-HHHXNRCGSA-N	0	0	466.497	3.585	50	30		JHEARN
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3cccc(O)c3)ccc2O1	ZINC000009291552	525514873	/nfs/dbraw/zinc/51/48/73/525514873.db2.gz	PCYMDNFXDMKXEF-WAIKUNEKSA-N	0	0	459.502	3.581	50	30		JHEARN
Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3cccnc3)c3nc4ccccc4nc32)cc1C	ZINC000006144807	525629322	/nfs/dbraw/zinc/62/93/22/525629322.db2.gz	VEISPNFNRBCLRD-MZJWZYIUSA-N	0	0	456.531	3.894	50	30		JHEARN
COc1cccc(C(=O)N[C@]2(C(F)(F)F)C(=O)N(CC(C)C)C3=C2C(=O)CC(C)(C)C3)c1	ZINC000004019209	525831639	/nfs/dbraw/zinc/83/16/39/525831639.db2.gz	SWIIFZHQFJLHNS-QFIPXVFZSA-N	0	0	452.473	3.868	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1ccc(O)cc1)c1ccc2c(c1)OCCO2	ZINC000009424317	526268697	/nfs/dbraw/zinc/26/86/97/526268697.db2.gz	IXEWGHRCYDCHSW-XMMPIXPASA-N	0	0	457.482	3.984	50	30		JHEARN
N#CC1(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C[C@@H]2CCCO2)CCCC1	ZINC000014237455	526437205	/nfs/dbraw/zinc/43/72/05/526437205.db2.gz	SJWHIQXLGWXCTH-INIZCTEOSA-N	0	0	450.568	3.650	50	30		JHEARN
N#CCCN(C(=O)COC(=O)CCCN1C(=O)c2cccc3cccc(c32)C1=O)c1ccc(F)cc1	ZINC000009963380	526449756	/nfs/dbraw/zinc/44/97/56/526449756.db2.gz	FGOZFJKDCLFVQU-UHFFFAOYSA-N	0	0	487.487	3.845	50	30		JHEARN
N#CCCN(C(=O)CSc1nnc(Cc2cccc3ccccc32)n1N)c1ccccc1F	ZINC000003329304	526451658	/nfs/dbraw/zinc/45/16/58/526451658.db2.gz	YEAXAJUSBBVMCW-UHFFFAOYSA-N	0	0	460.538	3.914	50	30		JHEARN
Cc1sc2nc(C)nc(NCC(=O)OCC(=O)N(CCC#N)c3ccc(F)cc3)c2c1C	ZINC000009514919	526889475	/nfs/dbraw/zinc/88/94/75/526889475.db2.gz	RSPSHONTHURUIB-UHFFFAOYSA-N	0	0	455.515	3.658	50	30		JHEARN
O=C(COC(=O)CON=C1c2ccccc2-c2ccccc21)Nc1ccccc1C(=O)NC1CC1	ZINC000009283905	526908980	/nfs/dbraw/zinc/90/89/80/526908980.db2.gz	CRUOGVWGTYZWAL-UHFFFAOYSA-N	0	0	469.497	3.510	50	30		JHEARN
O=C1OS(=O)(=O)c2c1c(Br)c(Br)c(Br)c2Br	ZINC000002539265	527099084	/nfs/dbraw/zinc/09/90/84/527099084.db2.gz	QPGYGIVRJIICGZ-UHFFFAOYSA-N	0	0	499.756	3.596	50	30		JHEARN
O=c1[nH]c2cc([N+](=O)[O-])ccc2nc1C(=NNc1ccccc1)[C@@H](O)c1ccc([N+](=O)[O-])cc1	ZINC000005398295	527379341	/nfs/dbraw/zinc/37/93/41/527379341.db2.gz	QBGNHUFCWQXLOK-UZPCJBMISA-N	0	0	460.406	3.702	50	30		JHEARN
O=[N+]([O-])c1cccnc1N=NCc1cc(Br)cc(I)c1O	ZINC000009264391	527405287	/nfs/dbraw/zinc/40/52/87/527405287.db2.gz	QLEJJDZUVPJFPY-OMCISZLKSA-N	0	0	463.029	3.509	50	30		JHEARN
Nc1c(C(=O)NCc2ccc3c(c2)OCO3)c2nc3ccccc3nc2n1/N=C/c1ccccc1F	ZINC000002261520	527427482	/nfs/dbraw/zinc/42/74/82/527427482.db2.gz	OQSRYWMTOPQZSQ-VVEOGCPPSA-N	0	0	482.475	3.847	50	30		JHEARN
O=c1[nH]c(=O)n(Cc2ccccc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1ccccc1F)N2	ZINC000012376609	527434037	/nfs/dbraw/zinc/43/40/37/527434037.db2.gz	XZAQTXOMVJMOAI-UHFFFAOYSA-N	0	0	486.347	3.916	50	30		JHEARN
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl)c1ccc2c(c1)OCO2	ZINC000008993454	527662046	/nfs/dbraw/zinc/66/20/46/527662046.db2.gz	QWLGKCUJSPLBPO-QRABNDKPSA-N	0	0	485.370	3.637	50	30		JHEARN
CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCOC)cc1OCC	ZINC000102546607	535284094	/nfs/dbraw/zinc/28/40/94/535284094.db2.gz	DQYGMTKXXKMBSO-NXLSWJSLSA-N	0	0	497.544	3.713	50	30		JHEARN
COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc(OC)c1OC	ZINC000102722961	536884976	/nfs/dbraw/zinc/88/49/76/536884976.db2.gz	UDGLXJBBHKUKRM-MOBKVPTQSA-N	0	0	460.486	3.729	50	30		JHEARN
COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(OC)c(OC)c2)c1	ZINC000102891157	537073413	/nfs/dbraw/zinc/07/34/13/537073413.db2.gz	QRYSFYRJTSMJBP-MRJHHRETSA-N	0	0	450.447	3.635	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(C(=O)OC)c(OC)cc1OC	ZINC000000628455	553715996	/nfs/dbraw/zinc/71/59/96/553715996.db2.gz	UQRLSWNOMNRWQZ-NRFANRHFSA-N	0	0	457.523	3.658	50	30		JHEARN
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3(C=O)c3ccccc32)cc1	ZINC000000653551	553734250	/nfs/dbraw/zinc/73/42/50/553734250.db2.gz	CDBKIMZFJKVALI-BAWWGMJKSA-N	0	0	451.478	3.613	50	30		JHEARN
CC(=O)N1CCc2nc(SCC(=O)NCc3ccc(Cl)cc3)c(C#N)c(C(F)(F)F)c2C1	ZINC000000664057	553740852	/nfs/dbraw/zinc/74/08/52/553740852.db2.gz	UMASGHIAMIMJHE-UHFFFAOYSA-N	0	0	482.915	3.939	50	30		JHEARN
CN(C)c1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000000703011	553761983	/nfs/dbraw/zinc/76/19/83/553761983.db2.gz	SAKDWMONCJEBDM-VWLOTQADSA-N	0	0	489.572	3.799	50	30		JHEARN
CC(=O)Oc1ccccc1C(=O)OC1=C(C(=O)c2ccccc2)N(C)S(=O)(=O)c2ccccc21	ZINC000001115364	553910451	/nfs/dbraw/zinc/91/04/51/553910451.db2.gz	YAVUUVQYUDIUOL-UHFFFAOYSA-N	0	0	477.494	3.655	50	30		JHEARN
COc1cc(/C=N/N=C2/NC(=O)CS2)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	ZINC000001194488	553931096	/nfs/dbraw/zinc/93/10/96/553931096.db2.gz	XJKNMIYOZSNXGM-GZIVZEMBSA-N	0	0	454.386	3.967	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cc(OC)ccc2OC)cc1	ZINC000001454587	553974434	/nfs/dbraw/zinc/97/44/34/553974434.db2.gz	ZVXAQJZNHCCMSW-NRFANRHFSA-N	0	0	450.447	3.792	50	30		JHEARN
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OC)cc1OC	ZINC000001461128	553975722	/nfs/dbraw/zinc/97/57/22/553975722.db2.gz	YPZRZQWNTSDCTL-COYFIRLBSA-N	0	0	471.550	3.659	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Br)c3)c(=O)n2[C@@H]1c1ccccc1	ZINC000001795483	553991196	/nfs/dbraw/zinc/99/11/96/553991196.db2.gz	XFNPDSBOCFHJMN-LUDQZLGDSA-N	0	0	495.398	3.727	50	30		JHEARN
COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(OC)cc1Br	ZINC000002190648	554085568	/nfs/dbraw/zinc/08/55/68/554085568.db2.gz	OZJPIUJNJPRFRU-HXUWFJFHSA-N	0	0	480.355	3.624	50	30		JHEARN
COCCNC(=O)c1c(N)n(/N=C/c2ccc(Cl)c(Cl)c2)c2nc3ccccc3nc21	ZINC000002253888	554117137	/nfs/dbraw/zinc/11/71/37/554117137.db2.gz	DFXISQJHDLZQMM-KBKYJPHKSA-N	0	0	457.321	3.732	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=c2s/c(=C\C=C\c3ccccc3)c(=O)n2[C@H]1c1ccc(OC)cc1	ZINC000002286883	554133536	/nfs/dbraw/zinc/13/35/36/554133536.db2.gz	KZCOHFIAISUGPW-RHWKPLOXSA-N	0	0	472.566	3.638	50	30		JHEARN
COCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Br)cc1	ZINC000002317098	554146295	/nfs/dbraw/zinc/14/62/95/554146295.db2.gz	MDTFLUWBWMMWMX-INIZCTEOSA-N	0	0	450.329	3.566	50	30		JHEARN
COc1cccc(/C=N/n2c(N)c(C(=O)NCCCOC(C)C)c3nc4ccccc4nc32)c1OC	ZINC000002334989	554153359	/nfs/dbraw/zinc/15/33/59/554153359.db2.gz	ZUCKCEJEXHLHTL-WKULSOCRSA-N	0	0	490.564	3.611	50	30		JHEARN
Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccncc3)c3nc4ccccc4nc32)cc1C	ZINC000002393373	554180444	/nfs/dbraw/zinc/18/04/44/554180444.db2.gz	PRNSOWVBRIZHNP-MZJWZYIUSA-N	0	0	456.531	3.894	50	30		JHEARN
Cc1ccc(C(=O)/N=c2\c(C#N)cc3c(nc4ccccn4c3=O)n2CCCOC(C)C)cc1C	ZINC000002418577	554196813	/nfs/dbraw/zinc/19/68/13/554196813.db2.gz	XPOXHBXOMHTGOX-BGABXYSRSA-N	0	0	469.545	3.694	50	30		JHEARN
N#Cc1ccccc1Cn1c2ccccc2c(=O)n(CCC(=O)N2CC=C(c3ccccc3)CC2)c1=O	ZINC000002498517	554228951	/nfs/dbraw/zinc/22/89/51/554228951.db2.gz	YIUHSHKDQAYYCL-UHFFFAOYSA-N	0	0	490.563	3.789	50	30		JHEARN
C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)NC2=NCCS2)c1	ZINC000002637022	554257518	/nfs/dbraw/zinc/25/75/18/554257518.db2.gz	BYQBOLSBFFHGGM-UHFFFAOYSA-N	0	0	469.510	3.919	50	30		JHEARN
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000002805691	554356375	/nfs/dbraw/zinc/35/63/75/554356375.db2.gz	CGUHWNAREWAALB-KSFYIVLOSA-N	0	0	452.463	3.739	50	30		JHEARN
COC(=O)[C@](O)(c1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c(C)c1)C(F)(F)F	ZINC000002871806	554396162	/nfs/dbraw/zinc/39/61/62/554396162.db2.gz	TWXMAFXPOIQKBD-QGZVFWFLSA-N	0	0	457.273	3.866	50	30		JHEARN
N#Cc1c2c(sc1/N=C/c1cc([N+](=O)[O-])c(N3CCOCC3)cc1N1CCOCC1)CCCC2	ZINC000008397307	554572438	/nfs/dbraw/zinc/57/24/38/554572438.db2.gz	UXHRTPFNNVGPRR-WGOQTCKBSA-N	0	0	481.578	3.831	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccnc1	ZINC000008415666	554578709	/nfs/dbraw/zinc/57/87/09/554578709.db2.gz	XQOAPPQSJLUJBM-ZTCOLXNVSA-N	0	0	490.556	3.804	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@@H]1c1ccccn1	ZINC000008416279	554579013	/nfs/dbraw/zinc/57/90/13/554579013.db2.gz	MTWPHPVDSRXNOV-PUZWTLIVSA-N	0	0	490.556	3.804	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccn1	ZINC000008416295	554579015	/nfs/dbraw/zinc/57/90/15/554579015.db2.gz	SHUOOULDQALPKB-WUMKDDEVSA-N	0	0	490.556	3.804	50	30		JHEARN
COc1ccc(Nc2nc(Nc3ccc(I)cc3)nc(C)c2[N+](=O)[O-])cc1	ZINC000008434845	554586981	/nfs/dbraw/zinc/58/69/81/554586981.db2.gz	BLHMLPYLKIVMCZ-MRXNPFEDSA-N	0	0	477.262	3.918	50	30		JHEARN
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)cc1	ZINC000008740955	554643227	/nfs/dbraw/zinc/64/32/27/554643227.db2.gz	CAHPKUKEWBCLRQ-XMMPIXPASA-N	0	0	464.562	3.774	50	30		JHEARN
C=CCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1[C@H]1COc2ccccc2O1	ZINC000008766808	554667316	/nfs/dbraw/zinc/66/73/16/554667316.db2.gz	DKDSZYGGCNBTAT-OAQYLSRUSA-N	0	0	451.504	3.723	50	30		JHEARN
C[C@@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)OCC(=O)N(C)C1(C#N)CCCCC1	ZINC000008825162	554713177	/nfs/dbraw/zinc/71/31/77/554713177.db2.gz	XBTYQUOEFMIXHK-CYBMUJFWSA-N	0	0	456.421	3.642	50	30		JHEARN
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCCO2	ZINC000008827236	554717047	/nfs/dbraw/zinc/71/70/47/554717047.db2.gz	BLAURPVBZLRXFG-JOCHJYFZSA-N	0	0	473.441	3.540	50	30		JHEARN
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)s1	ZINC000008827048	554717175	/nfs/dbraw/zinc/71/71/75/554717175.db2.gz	NVFANUXROGUGGC-OAQYLSRUSA-N	0	0	469.607	3.794	50	30		JHEARN
C[C@@H](NC(=O)/C(C#N)=c1\s/c(=C/C=C/c2ccccc2)c(=O)n1-c1ccccc1)c1ccccc1	ZINC000008828085	554718115	/nfs/dbraw/zinc/71/81/15/554718115.db2.gz	QXPNXQDMDAUDLO-OJIXQSNTSA-N	0	0	477.589	3.945	50	30		JHEARN
CN(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccncc2)cc1	ZINC000008845148	554741867	/nfs/dbraw/zinc/74/18/67/554741867.db2.gz	UPGDIPVUJXTOEF-XMMPIXPASA-N	0	0	471.513	3.697	50	30		JHEARN
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)cc1C	ZINC000008897725	554787967	/nfs/dbraw/zinc/78/79/67/554787967.db2.gz	JPDUTAGFYYURPQ-RUZDIDTESA-N	0	0	493.604	3.870	50	30		JHEARN
C=CCN1c2ccccc2[C@@]2(c3c(oc4ccc(C)cc4c3=O)C(=O)N2C[C@H]2CCCO2)C1=O	ZINC000008917019	554811931	/nfs/dbraw/zinc/81/19/31/554811931.db2.gz	DGDZRPQUDYMEAD-XGCWNURASA-N	0	0	456.498	3.512	50	30	biogenic	JHEARN
Cc1nc2c(C)cccn2c1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccc(Br)cc1	ZINC000008920030	554816601	/nfs/dbraw/zinc/81/66/01/554816601.db2.gz	XGFIXDAHCOGCFT-FQEVSTJZSA-N	0	0	497.393	3.854	50	30		JHEARN
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)c1	ZINC000008919918	554816692	/nfs/dbraw/zinc/81/66/92/554816692.db2.gz	KEGMQZVKAWCVQU-NPJIAGGLSA-N	0	0	478.589	3.963	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)cc1C	ZINC000008926829	554824221	/nfs/dbraw/zinc/82/42/21/554824221.db2.gz	CJZHRRSTRDZFRJ-DEOSSOPVSA-N	0	0	464.562	3.694	50	30		JHEARN
COCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccc(Cl)cc1Cl	ZINC000009222233	554990974	/nfs/dbraw/zinc/99/09/74/554990974.db2.gz	KYZFHONBONLMAG-XHLNEMQHSA-N	0	0	496.354	3.914	50	30		JHEARN
Cc1cccn2c1nc1c(cc(C#N)/c(=N\C(=O)/C=C/c3ccccc3)n1CCCOC(C)C)c2=O	ZINC000009222370	554991374	/nfs/dbraw/zinc/99/13/74/554991374.db2.gz	FFUMNYHWWVIJCW-LBTJDMNBSA-N	0	0	481.556	3.785	50	30		JHEARN
COc1ccc(Cc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2C)cc1	ZINC000009306031	555078955	/nfs/dbraw/zinc/07/89/55/555078955.db2.gz	NNRACLAIDVLHFN-UHFFFAOYSA-N	0	0	453.593	3.957	50	30		JHEARN
Cc1ccc(NC(=O)/C(C#N)=c2\s/c(=C/c3ccccc3C)c(=O)n2-c2ccc(C)cc2)cc1	ZINC000009424739	555189400	/nfs/dbraw/zinc/18/94/00/555189400.db2.gz	AJPFLRTXCPBNQK-LPJLMIKISA-N	0	0	465.578	3.966	50	30		JHEARN
CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CN(C)S(=O)(=O)Cc1ccc(C#N)cc1	ZINC000009461794	555229962	/nfs/dbraw/zinc/22/99/62/555229962.db2.gz	GDAVVQAXAOWQRU-UHFFFAOYSA-N	0	0	497.598	3.864	50	30		JHEARN
C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N\c1c(C)n(C)n(-c2ccccc2)c1=O	ZINC000013153523	555359606	/nfs/dbraw/zinc/35/96/06/555359606.db2.gz	DYGYXSOVQRKBPI-TZZGGZJJSA-N	0	0	475.574	3.631	50	30		JHEARN
C=CCNC(=O)C1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2)CC1	ZINC000013352862	555381267	/nfs/dbraw/zinc/38/12/67/555381267.db2.gz	PSWSDSYOWWQKJF-UHFFFAOYSA-N	0	0	483.634	3.939	50	30		JHEARN
C[C@H](Sc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1)C(=O)Nc1ccc(C#N)cc1	ZINC000009579196	555382477	/nfs/dbraw/zinc/38/24/77/555382477.db2.gz	MRAAVFRTLCWFRR-HNNXBMFYSA-N	0	0	470.576	3.993	50	30		JHEARN
CCOc1cccc(NC(=O)[C@H]2CC(=O)N/C(=N\N=C(/C)c3ccc(OC)c(F)c3)S2)c1	ZINC000013423979	555397794	/nfs/dbraw/zinc/39/77/94/555397794.db2.gz	MOPFUDNRILBZDY-KXQYEYADSA-N	0	0	458.515	3.573	50	30		JHEARN
CN(C[C@H]1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1	ZINC000009599558	555419751	/nfs/dbraw/zinc/41/97/51/555419751.db2.gz	IGOQVINFMTYJFC-QGZVFWFLSA-N	0	0	473.620	3.940	50	30		JHEARN
N#Cc1c(N)n[nH]c1CCCNC(=O)c1cn(Cc2ccccc2)nc1-c1ccc(Cl)cc1	ZINC000009715222	555446843	/nfs/dbraw/zinc/44/68/43/555446843.db2.gz	OHMWGDJLEGTICP-UHFFFAOYSA-N	0	0	459.941	3.791	50	30		JHEARN
COc1ccc(-c2nnc(SCC(=O)Nc3sccc3C#N)n2C[C@@H]2CCCO2)cc1	ZINC000009766930	555491541	/nfs/dbraw/zinc/49/15/41/555491541.db2.gz	NTHBQDDPQTWASN-KRWDZBQOSA-N	0	0	455.565	3.797	50	30		JHEARN
COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1	ZINC000013552248	555492482	/nfs/dbraw/zinc/49/24/82/555492482.db2.gz	OCLPGSSEYUZQOT-OAQYLSRUSA-N	0	0	480.473	3.800	50	30		JHEARN
O=C(C1=C(O)C(=O)N([C@H]2CCS(=O)(=O)C2)[C@@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1	ZINC000013570630	555508840	/nfs/dbraw/zinc/50/88/40/555508840.db2.gz	QCFNGYMAVUOMCS-FUHWJXTLSA-N	0	0	466.342	3.759	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccs2)c(OC)c1	ZINC000013723324	555598736	/nfs/dbraw/zinc/59/87/36/555598736.db2.gz	WWFPKKWKOFVAAN-HXUWFJFHSA-N	0	0	453.520	3.630	50	30		JHEARN
COc1ccc(-c2nc(C#N)c(N3CCCC3)o2)cc1S(=O)(=O)N(C)Cc1ccccc1	ZINC000013730527	555603153	/nfs/dbraw/zinc/60/31/53/555603153.db2.gz	ZMDKLVNYPFQPAZ-UHFFFAOYSA-N	0	0	452.536	3.643	50	30		JHEARN
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1)c1ccc(Cl)cc1Cl	ZINC000013731290	555603815	/nfs/dbraw/zinc/60/38/15/555603815.db2.gz	FZUWEENXYPMYOC-BKSSVATDSA-N	0	0	469.415	3.947	50	30		JHEARN
COCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1	ZINC000013801865	555621839	/nfs/dbraw/zinc/62/18/39/555621839.db2.gz	OEQMOXBXERJHBB-JOCHJYFZSA-N	0	0	457.578	3.849	50	30		JHEARN
N#CC(C(=O)Nc1ccc(F)cc1)=c1sc(=Cc2cccc(F)c2)c(=O)n1-c1ccccc1	ZINC000013811276	555627522	/nfs/dbraw/zinc/62/75/22/555627522.db2.gz	JFCFWOWIJUCYFC-BSKLEVBYSA-N	0	0	459.477	3.968	50	30		JHEARN
CCN1C(=O)/C(=C\c2cc3c(cc2OC)OCO3)S/C1=N/c1ccc(N2CCOCC2)cc1	ZINC000013881309	555639980	/nfs/dbraw/zinc/63/99/80/555639980.db2.gz	GTGJYMAQOWKJSJ-ZOSJBBHMSA-N	0	0	467.547	3.884	50	30		JHEARN
O=C(NC1CCCCC1)[C@H](c1cc2c(cc1[N+](=O)[O-])OCO2)N1CCN(C(=O)c2ccco2)CC1	ZINC000020108466	555643465	/nfs/dbraw/zinc/64/34/65/555643465.db2.gz	JXZDHNCUYMEHFD-QFIPXVFZSA-N	0	0	484.509	3.705	50	30		JHEARN
CCOC(=O)COc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OCC	ZINC000013915394	555646934	/nfs/dbraw/zinc/64/69/34/555646934.db2.gz	WIKSSRAHTPGBGW-QHCPKHFHSA-N	0	0	471.550	3.804	50	30		JHEARN
CCOc1ccc(NC(=O)NC(=O)COC(=O)c2cc(C3CC3)nc(SC)c2C#N)cc1OCC	ZINC000010711873	555735703	/nfs/dbraw/zinc/73/57/03/555735703.db2.gz	MZSXBTVAWMAVQA-UHFFFAOYSA-N	0	0	498.561	3.855	50	30		JHEARN
CCCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)c1	ZINC000020264387	555746520	/nfs/dbraw/zinc/74/65/20/555746520.db2.gz	PXEPHGDFNOZJRL-QFIPXVFZSA-N	0	0	470.591	3.838	50	30		JHEARN
C=CCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)c1	ZINC000020264666	555746872	/nfs/dbraw/zinc/74/68/72/555746872.db2.gz	CQPZLOSHQMKQBK-JOCHJYFZSA-N	0	0	468.575	3.614	50	30		JHEARN
CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000020265159	555747359	/nfs/dbraw/zinc/74/73/59/555747359.db2.gz	JNFLXAOUOLHALU-HSZRJFAPSA-N	0	0	468.525	3.523	50	30		JHEARN
CCCOc1ccc([C@@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000020310419	555768720	/nfs/dbraw/zinc/76/87/20/555768720.db2.gz	ZCWFQIIRQMEYMP-RUZDIDTESA-N	0	0	494.588	3.790	50	30		JHEARN
Cc1cccn2c1nc1c(cc(C#N)/c(=N\C(=O)c3c(F)cccc3F)n1CCCOC(C)C)c2=O	ZINC000011690829	555800375	/nfs/dbraw/zinc/80/03/75/555800375.db2.gz	ZPDGUIXPHCVAMS-UQRQXUALSA-N	0	0	491.498	3.664	50	30		JHEARN
C=CCn1c(Cc2csc(NC(=O)CC[C@@H]3Cc4ccccc4NC3=O)n2)n[nH]c1=S	ZINC000023041932	556001419	/nfs/dbraw/zinc/00/14/19/556001419.db2.gz	NGQFMVFCTIKEBR-CQSZACIVSA-N	0	0	454.581	3.704	50	30		JHEARN
N#Cc1ccc(CN2CCN(C(=O)c3cn(Cc4ccccc4)nc3-c3cccnc3)CC2)cc1	ZINC000023796964	556088569	/nfs/dbraw/zinc/08/85/69/556088569.db2.gz	FGQRUJJWJBETIK-UHFFFAOYSA-N	0	0	462.557	3.823	50	30		JHEARN
C=CCn1c(SCC(=O)c2cc(C)n(-c3ccccc3)c2C)nnc1[C@H]1CCS(=O)(=O)C1	ZINC000012784562	556112250	/nfs/dbraw/zinc/11/22/50/556112250.db2.gz	CNYXCLGEVHEBPS-SFHVURJKSA-N	0	0	470.620	3.749	50	30		JHEARN
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCOC)cc1OC	ZINC000016734798	556155930	/nfs/dbraw/zinc/15/59/30/556155930.db2.gz	XELCZPLQOGJNCA-QHCPKHFHSA-N	0	0	467.518	3.883	50	30		JHEARN
N#Cc1ccc(S(=O)(=O)N(C[C@@H](O)COc2ccc(Br)cc2)c2ccccc2)cc1	ZINC000024990703	556170490	/nfs/dbraw/zinc/17/04/90/556170490.db2.gz	ZBYSXTXOEMQAOH-HXUWFJFHSA-N	0	0	487.375	3.956	50	30		JHEARN
COc1ccc(C(=O)Nc2n[nH]c(-c3ccc(F)cc3)n2)cc1S(=O)(=O)N1CCCCCC1	ZINC000013018846	556210606	/nfs/dbraw/zinc/21/06/06/556210606.db2.gz	DERHRLASLKBIJO-UHFFFAOYSA-N	0	0	473.530	3.820	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)c(OC)c2)cc1C	ZINC000017124038	556220690	/nfs/dbraw/zinc/22/06/90/556220690.db2.gz	GVEBNVKQAXLZNS-HSZRJFAPSA-N	0	0	460.486	3.891	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cc(OC)c(OC)c(OC)c1	ZINC000017138076	556224087	/nfs/dbraw/zinc/22/40/87/556224087.db2.gz	OIQJTVHNDXQJGB-OAQYLSRUSA-N	0	0	455.507	3.636	50	30		JHEARN
COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nnc(C)s2)cc1OC	ZINC000017180750	556234785	/nfs/dbraw/zinc/23/47/85/556234785.db2.gz	AKWUFBVUHABAKM-IBGZPJMESA-N	0	0	451.504	3.955	50	30		JHEARN
C=CCn1c(Cc2csc(NC(=O)[C@@H]3CC(=O)N(c4ccccc4OCC)C3)n2)n[nH]c1=S	ZINC000026042985	556240324	/nfs/dbraw/zinc/24/03/24/556240324.db2.gz	UUIJBKHYYMEWBV-CQSZACIVSA-N	0	0	484.607	3.564	50	30		JHEARN
C[C@@H]1CCc2c(C#N)c(NC(=O)COC(=O)[C@]34CCC(=O)N3c3ccccc3S4)sc2C1	ZINC000013059195	556254871	/nfs/dbraw/zinc/25/48/71/556254871.db2.gz	RYPUMMYGPWXSDY-JCQPUDPBSA-N	0	0	467.572	3.855	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(O)c(OC)c2)cc1F	ZINC000026779536	556261809	/nfs/dbraw/zinc/26/18/09/556261809.db2.gz	NBTGGQXAOVYIJJ-OAQYLSRUSA-N	0	0	453.422	3.920	50	30		JHEARN
CCOc1cc(C#N)ccc1OCC(=O)N(C)CC(=O)Nc1ccc(Br)cc1C	ZINC000017863192	556269399	/nfs/dbraw/zinc/26/93/99/556269399.db2.gz	FEUFOZWPNYUYLR-UHFFFAOYSA-N	0	0	460.328	3.504	50	30		JHEARN
CCOC(=O)c1c(NNS(=O)(=O)c2ccc(C)cc2)coc1Nc1ccc(Cl)c(Cl)c1	ZINC000017952991	556272498	/nfs/dbraw/zinc/27/24/98/556272498.db2.gz	OGDQJXNXYWTZNC-JJIBRWJFSA-N	0	0	484.361	3.853	50	30		JHEARN
CCOC(=O)Cc1cc(=O)[nH]c(NC(=NC(=O)c2ccccc2)Nc2cccc(Cl)c2C)n1	ZINC000018097251	556286937	/nfs/dbraw/zinc/28/69/37/556286937.db2.gz	FSSDSZNJICBTPK-UHFFFAOYSA-N	0	0	467.913	3.970	50	30		JHEARN
Cc1cc(C)nc(N=C(Nc2ccc(C)c(C)c2)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)n1	ZINC000018106499	556288515	/nfs/dbraw/zinc/28/85/15/556288515.db2.gz	DOESSPXCLDBHHJ-UHFFFAOYSA-N	0	0	454.512	3.887	50	30		JHEARN
CCCOc1ccc(N2C(=O)C[C@H](SC(=NCC)Nc3ccc4c(c3)OCO4)C2=O)cc1	ZINC000018145459	556293958	/nfs/dbraw/zinc/29/39/58/556293958.db2.gz	SYOAZPZWFPHCCO-FQEVSTJZSA-N	0	0	455.536	3.866	50	30		JHEARN
COc1ccc(OC)c([C@H]2C3C(=O)C[C@@H](c4cc(OC)c(OC)c(OC)c4)CC3=Nc3ncnn32)c1	ZINC000018198241	556305200	/nfs/dbraw/zinc/30/52/00/556305200.db2.gz	OEBZKNYURFOXKH-BSEYFRJRSA-N	0	0	492.532	3.737	50	30		JHEARN
COc1ccc([C@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@H]3c3cccc(Cl)c3)C2)cc1OC	ZINC000018200739	556308671	/nfs/dbraw/zinc/30/86/71/556308671.db2.gz	CUNXEQCZVNHCDL-SZNDQCEHSA-N	0	0	451.914	3.947	50	30		JHEARN
COc1cc(/C=N\Nc2cnn(Cc3ccccc3)c(=O)c2Cl)cc(Br)c1O	ZINC000031854525	556408998	/nfs/dbraw/zinc/40/89/98/556408998.db2.gz	UHTSNMULRYEOQS-AFPJDJCSSA-N	0	0	463.719	3.868	50	30		JHEARN
N#Cc1cccc(COc2cccc(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(N)=O)c2)c1	ZINC000032289883	556434375	/nfs/dbraw/zinc/43/43/75/556434375.db2.gz	ZYFCFUMSLOXTNZ-DEOSSOPVSA-N	0	0	453.502	3.837	50	30		JHEARN
CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(-c2nc3ccc(C)cc3s2)cc1	ZINC000008682479	562951432	/nfs/dbraw/zinc/95/14/32/562951432.db2.gz	HIAKOZJWUIGOAF-GSMFSZRYSA-N	0	0	457.602	3.893	50	30		JHEARN
CCOc1cc(/C=C2\S/C(=N/c3ccc(OC)cc3)N(C)C2=O)ccc1OCC(=O)OC	ZINC000008451945	569590976	/nfs/dbraw/zinc/59/09/76/569590976.db2.gz	BDBLALFZONLLNB-RLYGRLLTSA-N	0	0	456.520	3.880	50	30		JHEARN
CCCn1cc(CNC(=NC(=O)c2ccc3c(c2)OCO3)Nc2ccc(OC)c(OC)c2)c(C)n1	ZINC000032973076	569604626	/nfs/dbraw/zinc/60/46/26/569604626.db2.gz	VMWKRHJSPWZNMP-UHFFFAOYSA-N	0	0	479.537	3.746	50	30		JHEARN
CCn1nc(C)c(CCNC(=NC(=O)c2ccc(C#N)cc2)Nc2ccc(OC)c(OC)c2)c1C	ZINC000032973443	569604924	/nfs/dbraw/zinc/60/49/24/569604924.db2.gz	HQGWEJLQGINNNP-UHFFFAOYSA-N	0	0	474.565	3.849	50	30		JHEARN
COc1cccc(NC(=NC(=O)c2ccc(OC)c(OC)c2)NCCc2c(C)nn(C)c2C)c1	ZINC000032973540	569605047	/nfs/dbraw/zinc/60/50/47/569605047.db2.gz	PMFXFMCQDBYWND-UHFFFAOYSA-N	0	0	465.554	3.503	50	30		JHEARN
C[C@H]1CCc2c(C#N)c(NC(=O)CN3CCC[C@H](c4nnc5n4CCCCC5)C3)sc2C1	ZINC000034890400	569669269	/nfs/dbraw/zinc/66/92/69/569669269.db2.gz	RRLCMVXGWQTKSY-IRXDYDNUSA-N	0	0	452.628	3.881	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2cc(OC)cc(OC)c2)nc2nc(N(CC)CC)sc2c1=O	ZINC000065320037	569674427	/nfs/dbraw/zinc/67/44/27/569674427.db2.gz	GGMDBIAMGSNABK-UHFFFAOYSA-N	0	0	489.623	3.633	50	30		JHEARN
NC(=NOCC(=O)Nc1ccc(C(F)(F)F)cc1)c1ccc(-n2cnc3ccccc32)nc1	ZINC000065623058	569676430	/nfs/dbraw/zinc/67/64/30/569676430.db2.gz	BQDZUOMYXCEEMI-UHFFFAOYSA-N	0	0	454.412	3.715	50	30		JHEARN
O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O	ZINC000035351268	569681674	/nfs/dbraw/zinc/68/16/74/569681674.db2.gz	PRZWKGSSDREIFB-QHCPKHFHSA-N	0	0	489.553	3.864	50	30		JHEARN
COC(=O)c1ccccc1NC1=CC(=NS(=O)(=O)c2ccc(OC)cc2)c2ccccc2C1=O	ZINC000068169348	569691142	/nfs/dbraw/zinc/69/11/42/569691142.db2.gz	CEQAUAWBHYAZRA-HPNDGRJYSA-N	0	0	476.510	3.852	50	30		JHEARN
C=CCn1c(CC(=O)Nc2cccc(C)c2)nnc1SCC(=O)Nc1nc(C)c(C)s1	ZINC000072191650	569699983	/nfs/dbraw/zinc/69/99/83/569699983.db2.gz	AJOAYKFEHZYQQL-UHFFFAOYSA-N	0	0	456.597	3.758	50	30		JHEARN
N#Cc1c(Cl)cccc1Oc1ccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)cc1	ZINC000035600993	569705454	/nfs/dbraw/zinc/70/54/54/569705454.db2.gz	MKNYREOBLSFNLI-UHFFFAOYSA-N	0	0	454.939	3.910	50	30		JHEARN
C#CCOc1ccc([C@@H]2CC(=O)Nc3nc(SCc4ccc(F)cc4)[nH]c(=O)c32)cc1OC	ZINC000086057742	569717476	/nfs/dbraw/zinc/71/74/76/569717476.db2.gz	BDYCQCFQVCMXEE-KRWDZBQOSA-N	0	0	465.506	3.696	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1F	ZINC000095346322	569722442	/nfs/dbraw/zinc/72/24/42/569722442.db2.gz	CXCDSEIHHHPNBZ-NRFANRHFSA-N	0	0	480.452	3.608	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(F)cc1	ZINC000095351788	569722644	/nfs/dbraw/zinc/72/26/44/569722644.db2.gz	LAWLMBBLGIKZDM-HXUWFJFHSA-N	0	0	450.426	3.599	50	30		JHEARN
N#Cc1ccccc1N1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)N3CCc4ccccc4C3)[C@H]2C1	ZINC000035894766	569723218	/nfs/dbraw/zinc/72/32/18/569723218.db2.gz	PCHVUJJRXDWRMS-LBNVMWSVSA-N	0	0	493.567	3.919	50	30		JHEARN
COc1ccc(N2N[C@@H]3C=C(NC=c4c(C)c(C#N)c5nc6ccccc6n5c4=O)C(C)=C[C@@H]3N2)cc1	ZINC000096190216	569737141	/nfs/dbraw/zinc/73/71/41/569737141.db2.gz	CDCRUNDMMQIWLE-HJLVRSJJSA-N	0	0	491.555	3.911	50	30		JHEARN
N#CCCNC(=O)COC(=O)c1c2c(nc3ccccc31)/C(=C\c1ccc3c(c1)OCO3)CC2	ZINC000097656549	569745639	/nfs/dbraw/zinc/74/56/39/569745639.db2.gz	AMWNAUKEKUUVTF-ATVHPVEESA-N	0	0	455.470	3.637	50	30		JHEARN
C=CCNC(=O)[C@@H](NC(=O)c1cccc(C)c1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1	ZINC000036212120	569757170	/nfs/dbraw/zinc/75/71/70/569757170.db2.gz	ZKHYXRIUENDCHU-QFIPXVFZSA-N	0	0	453.970	3.601	50	30		JHEARN
C=CCNC(=O)[C@H](NC(=O)c1cccc(C)c1)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1	ZINC000036212101	569757189	/nfs/dbraw/zinc/75/71/89/569757189.db2.gz	XPTLYZBJLVQMDJ-JOCHJYFZSA-N	0	0	487.522	3.967	50	30		JHEARN
C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccccc1Oc1ccccc1	ZINC000100875779	569773669	/nfs/dbraw/zinc/77/36/69/569773669.db2.gz	AAUJSAARSQISMS-BZZOAKBMSA-N	0	0	463.540	3.517	50	30		JHEARN
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/S(=O)(=O)c1ccc(CC)cc1	ZINC000100972982	569778208	/nfs/dbraw/zinc/77/82/08/569778208.db2.gz	QMBPKYGNORHLIL-FOFUNRBPSA-N	0	0	475.567	3.592	50	30		JHEARN
CCc1ccc(S(=O)(=O)/N=C2/S/C(=C\c3ccc(OC)c(OC)c3)C(=O)N2CC)cc1	ZINC000100974289	569778398	/nfs/dbraw/zinc/77/83/98/569778398.db2.gz	YJUOSBIULCDUAM-JHHKTYBCSA-N	0	0	460.577	3.947	50	30		JHEARN
CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/S(=O)(=O)c1ccc(C)cc1	ZINC000100975379	569778415	/nfs/dbraw/zinc/77/84/15/569778415.db2.gz	WPRJSAFCHZZTSM-LRWZUSMTSA-N	0	0	465.984	3.686	50	30		JHEARN
N#C/C(C(=O)Nc1ccc(F)cc1)=c1/s/c(=C/c2ccccc2Cl)c(=O)n1-c1ccccc1	ZINC000100989045	569778750	/nfs/dbraw/zinc/77/87/50/569778750.db2.gz	JNPCWKOBGHDWPE-WRXXGNJUSA-N	0	0	475.932	3.833	50	30		JHEARN
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccn1)c1ccc(Br)cc1	ZINC000101062543	569780811	/nfs/dbraw/zinc/78/08/11/569780811.db2.gz	HEYIWBWNVHCHPT-LFVOPCPISA-N	0	0	450.292	3.861	50	30		JHEARN
Cc1ccc(C2=NN(C(=O)CN3C(=O)N[C@](C)(c4ccc(C#N)cc4)C3=O)[C@H](c3ccco3)C2)cc1	ZINC000036806150	569780894	/nfs/dbraw/zinc/78/08/94/569780894.db2.gz	FEZJFKMHTNJRMQ-WXVAWEFUSA-N	0	0	481.512	3.605	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2F)cc1	ZINC000101287987	569789671	/nfs/dbraw/zinc/78/96/71/569789671.db2.gz	QHHPNQIEJKBARV-NXLSWJSLSA-N	0	0	480.536	3.535	50	30		JHEARN
CCCCc1c(C)nc2[nH]c(N(Cc3cccc(C#N)c3)C(=O)c3ccccc3F)nn2c1=O	ZINC000101878787	569806872	/nfs/dbraw/zinc/80/68/72/569806872.db2.gz	VOTMRTJWWKCQAV-UHFFFAOYSA-N	0	0	458.497	3.926	50	30		JHEARN
N#Cc1ccc(CN2CCN(C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)c3cccs3)CC2)cc1	ZINC000040161004	569822803	/nfs/dbraw/zinc/82/28/03/569822803.db2.gz	WBJBVNCLEJIOIM-RUZDIDTESA-N	0	0	497.624	3.787	50	30		JHEARN
COc1ccc(C(=O)[C@@H]2C(c3ccccc3OCC#N)=NO[C@@]23c2ccccc2NC3=O)cc1	ZINC000102898514	569826669	/nfs/dbraw/zinc/82/66/69/569826669.db2.gz	ICKJCDGAPQAZLY-NVQXNPDNSA-N	0	0	453.454	3.679	50	30		JHEARN
COc1cc(C2=NO[C@@]3(c4ccccc4NC3=O)[C@@H]2C(=O)c2cccs2)ccc1OCC#N	ZINC000102898470	569826675	/nfs/dbraw/zinc/82/66/75/569826675.db2.gz	XAZLUXUTSOPIRU-RDPSFJRHSA-N	0	0	459.483	3.740	50	30		JHEARN
COc1ccc(C)cc1NC(=NC(=O)c1ccc(CN2CCOCC2)cc1)NCc1ccncc1	ZINC000045940149	569840327	/nfs/dbraw/zinc/84/03/27/569840327.db2.gz	KKEOKAJIKYKGQR-UHFFFAOYSA-N	0	0	473.577	3.629	50	30		JHEARN
COc1ccc(NC(=NC(=O)c2ccc(C)c(NC(C)=O)c2)NC[C@@H]2CCCO2)cc1Cl	ZINC000046131429	569844860	/nfs/dbraw/zinc/84/48/60/569844860.db2.gz	SAKUEIURPBTPFM-SFHVURJKSA-N	0	0	458.946	3.992	50	30		JHEARN
C[C@@H](OC(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1)C(=O)N(CCC#N)c1ccccc1	ZINC000104817920	569846587	/nfs/dbraw/zinc/84/65/87/569846587.db2.gz	HZAYGPPNEJUQSY-VQTJNVASSA-N	0	0	483.590	3.742	50	30		JHEARN
Cc1ccc(N2C(=O)C[C@H](C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)[C@H]2c2cccs2)cc1	ZINC000105696694	569853322	/nfs/dbraw/zinc/85/33/22/569853322.db2.gz	XQFMLKRJSGLCQF-JKFKMHIGSA-N	0	0	453.564	3.748	50	30		JHEARN
COCCCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\S(=O)(=O)c1ccccc1	ZINC000105729818	569853374	/nfs/dbraw/zinc/85/33/74/569853374.db2.gz	RDBNSFGSDYDTPL-QHQVFXOCSA-N	0	0	475.617	3.754	50	30		JHEARN
CC1(C)OC(=O)C([C@H]2C(=O)C(Br)=C[C@H]2Nc2ccc(OC(F)(F)F)cc2)C(=O)O1	ZINC000135661271	569864429	/nfs/dbraw/zinc/86/44/29/569864429.db2.gz	CWGSFSCTIVESMO-NEPJUHHUSA-N	0	0	478.217	3.923	50	30		JHEARN
C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C[C@@H](O)COCC(C)C	ZINC000169678393	569869092	/nfs/dbraw/zinc/86/90/92/569869092.db2.gz	DBJIBOFWADNLAH-ZJSXRUAMSA-N	0	0	490.641	3.914	50	30		JHEARN
C=CCOC[C@H](O)CN(CC=C)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1	ZINC000169680147	569870246	/nfs/dbraw/zinc/87/02/46/569870246.db2.gz	HOYDYUQCQOSOHD-QPPBQGQZSA-N	0	0	470.635	3.613	50	30		JHEARN
O=C1c2ccccc2C(=O)C1C1=C2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@@H](c2ccccn2)N1	ZINC000215705329	569877459	/nfs/dbraw/zinc/87/74/59/569877459.db2.gz	JLNZNZMKGBPMOQ-QKNQBKEWSA-N	0	0	469.884	3.518	50	30		JHEARN
COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cccc(OCC(N)=O)c3)CC(=O)O4)C2=O)cc1	ZINC000217684787	569881042	/nfs/dbraw/zinc/88/10/42/569881042.db2.gz	JVTSJLZATPXEQF-OERAWDQMSA-N	0	0	471.465	3.617	50	30	biogenic	JHEARN
N#C[C@@]1(C(N)=O)[C@@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccc(Cl)cc2)[C@H]1c1cccnc1	ZINC000245256399	570060395	/nfs/dbraw/zinc/06/03/95/570060395.db2.gz	QAEVWXIPTVGIPC-DUOVIKOCSA-N	0	0	454.917	3.981	50	30		JHEARN
COCCN1C(=O)[C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)SC1=Nc1cc(C)ccc1C	ZINC000252467556	570081455	/nfs/dbraw/zinc/08/14/55/570081455.db2.gz	RQCQFQHEQPYCAS-IBGZPJMESA-N	0	0	456.524	3.818	50	30		JHEARN
COc1ccc(CN=Nc2nc(Nc3cc(C)ccc3C)nc(N3CCOCC3)n2)cc1OC	ZINC000252598889	570084765	/nfs/dbraw/zinc/08/47/65/570084765.db2.gz	DEANZMSYTGNLNG-UHFFFAOYSA-N	0	0	463.542	3.532	50	30		JHEARN
COc1ccc(CN=Nc2nc(Nc3ccc(C)cc3Br)nc(N3CCOCC3)n2)cc1	ZINC000252606174	570085573	/nfs/dbraw/zinc/08/55/73/570085573.db2.gz	GQDWYWJXUYQUIF-UHFFFAOYSA-N	0	0	498.385	3.977	50	30		JHEARN
CCOc1cc(C=NNc2ccc([N+](=O)[O-])cc2)cc(I)c1OC(C)=O	ZINC000252608302	570085808	/nfs/dbraw/zinc/08/58/08/570085808.db2.gz	HIJAAERQBMNGSK-UHFFFAOYSA-N	0	0	469.235	3.969	50	30		JHEARN
Cc1cc(C)c(S(=O)(=O)Oc2ccccc2C=NN=C2NC(=O)[C@@H](C(C)C)S2)c(C)c1	ZINC000252613926	570086455	/nfs/dbraw/zinc/08/64/55/570086455.db2.gz	JEVGBXMXFOGIBJ-LJQANCHMSA-N	0	0	459.593	3.957	50	30		JHEARN
Cc1cc(N2CCOCC2)ccc1/C=C1\SC(=Nc2ccc(N3CCOCC3)cc2)N(C)C1=O	ZINC000252617043	570086692	/nfs/dbraw/zinc/08/66/92/570086692.db2.gz	KKXOJXOUBHQKGU-MMKHHPBPSA-N	0	0	478.618	3.902	50	30		JHEARN
CCOCCCn1c2nc3ccccn3c(=O)c2cc(C#N)c1=NC(=O)/C=C/c1ccc(Cl)cc1	ZINC000252627194	570088695	/nfs/dbraw/zinc/08/86/95/570088695.db2.gz	ROQFWSZBYWLXDQ-MOMDJDCXSA-N	0	0	487.947	3.742	50	30		JHEARN
CC(=NNS(=O)(=O)c1ccc(Br)cc1)c1cccc(NC(=O)c2ccco2)c1	ZINC000252635774	570089861	/nfs/dbraw/zinc/08/98/61/570089861.db2.gz	XAWXLYCRNYCQTL-UHFFFAOYSA-N	0	0	462.325	3.997	50	30		JHEARN
C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)NCCc5c[nH]cn5)CC[C@@]43C)[C@H]1CC[C@@H]2O	ZINC000252694333	570094685	/nfs/dbraw/zinc/09/46/85/570094685.db2.gz	JCZWRYDTPWMMKC-QUNZTZMLSA-N	0	0	454.615	3.765	50	30	biogenic	JHEARN
N#CC(C(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]12)c1nc(-c2c(F)cccc2F)cs1	ZINC000253370332	570095316	/nfs/dbraw/zinc/09/53/16/570095316.db2.gz	PNGDHONVDLAFHF-XIANHYIHSA-N	0	0	462.547	3.990	50	30		JHEARN
COc1cc(Br)c(C(=O)[C@@H]2O[C@@H]2c2cc3c(c(OC)c2OC)OCO3)cc1OC	ZINC000253470906	570099223	/nfs/dbraw/zinc/09/92/23/570099223.db2.gz	IBRWOZCRRUHDGY-MJGOQNOKSA-N	0	0	467.268	3.535	50	30		JHEARN
C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@H](O)C[C@]2(C)[C@]1(OC(=O)c1ccccc1)C(=O)CO	ZINC000257358281	570153701	/nfs/dbraw/zinc/15/37/01/570153701.db2.gz	SOQJPQZCPBDOMF-UVLKJJJGSA-N	0	0	496.575	3.760	50	30		JHEARN
COc1c2c(c(Br)c3c1C=C(C(=O)c1cccc(NC(C)=O)c1)N(C)CC3)OCO2	ZINC000263586181	570171573	/nfs/dbraw/zinc/17/15/73/570171573.db2.gz	QYQQBBUVMTXRBK-UHFFFAOYSA-N	0	0	473.323	3.857	50	30	biogenic	JHEARN
CCOC(=O)c1sc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c(C#N)c1C	ZINC000000953158	193990981	/nfs/dbraw/zinc/99/09/81/193990981.db2.gz	FHDZROBMPONDTR-FQEVSTJZSA-N	0	0	487.537	3.951	50	30		JHEARN
CCOc1cc(C#N)c(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1OCC	ZINC000001421114	194117705	/nfs/dbraw/zinc/11/77/05/194117705.db2.gz	MIOAIYSXWXIYFO-UHFFFAOYSA-N	0	0	457.552	3.783	50	30		JHEARN
CCOc1cc(C#N)c(NC(=O)c2ccc(OC)c(S(=O)(=O)N(CC)CC)c2)cc1OCC	ZINC000001421123	194117735	/nfs/dbraw/zinc/11/77/35/194117735.db2.gz	ZWMKTTUPNXSROF-UHFFFAOYSA-N	0	0	475.567	3.647	50	30		JHEARN
N#Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc2Cl)cc1	ZINC000003314549	194278128	/nfs/dbraw/zinc/27/81/28/194278128.db2.gz	BBCXMNREGLZSLH-UHFFFAOYSA-N	0	0	480.977	3.975	50	30		JHEARN
CCOC(=O)c1c(C)oc(NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc32)c1C#N	ZINC000003371487	194305549	/nfs/dbraw/zinc/30/55/49/194305549.db2.gz	BECOPSKTPPNOJB-UHFFFAOYSA-N	0	0	456.458	3.647	50	30		JHEARN
N#Cc1ccc(NC(=O)CSc2nnc(COc3cccc(Br)c3)n2N)cc1Cl	ZINC000003446207	194326993	/nfs/dbraw/zinc/32/69/93/194326993.db2.gz	VBMISNOCSRNFSL-UHFFFAOYSA-N	0	0	493.774	3.589	50	30		JHEARN
C=CCOc1ccc(-c2nc3s/c(=C4/c5ccccc5N(Cc5ccccc5)C4=O)c(=O)n3n2)cc1	ZINC000003650894	194349790	/nfs/dbraw/zinc/34/97/90/194349790.db2.gz	BXNJDLCHTDIZDC-VHXPQNKSSA-N	0	0	492.560	3.848	50	30		JHEARN
CC1(C)SCCN(S(=O)(=O)c2ccc(-c3ccc(Br)cc3)cc2)[C@H]1C(=O)NO	ZINC000003818031	194361985	/nfs/dbraw/zinc/36/19/85/194361985.db2.gz	DZYKKBGVJHXNOG-KRWDZBQOSA-N	0	0	485.425	3.506	50	30		JHEARN
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C(F)(F)F)cc1	ZINC000004766894	194397623	/nfs/dbraw/zinc/39/76/23/194397623.db2.gz	DUNPYPXRMFSIDW-WILYLXEWSA-N	0	0	481.467	3.508	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cc(OC)c(OC)c(OC)c1	ZINC000008383925	194438164	/nfs/dbraw/zinc/43/81/64/194438164.db2.gz	UOICDYGANCZNMU-WNSKOXEYSA-N	0	0	497.544	3.651	50	30		JHEARN
CCOc1cc(/C=C2/C(C)=NN(CCC#N)C2=O)cc(I)c1OC(C)C	ZINC000008397753	194441067	/nfs/dbraw/zinc/44/10/67/194441067.db2.gz	ILPMVGXOHLWAAR-DHDCSXOGSA-N	0	0	467.307	3.992	50	30		JHEARN
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@H](C)C(=O)Nc3cccc(C#N)c3)o2)c1	ZINC000009126407	194552029	/nfs/dbraw/zinc/55/20/29/194552029.db2.gz	JEYFJAQSFDSYGU-OAHLLOKOSA-N	0	0	485.591	3.758	50	30		JHEARN
N#Cc1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1Cl	ZINC000009664782	194862705	/nfs/dbraw/zinc/86/27/05/194862705.db2.gz	QDLRJUVFHLAGGV-UHFFFAOYSA-N	0	0	475.954	3.572	50	30		JHEARN
COc1ccc(NC(=O)CN(C)Cc2nc3scc(-c4ccccc4)c3c(=O)n2CC#N)cc1	ZINC000012689237	195087412	/nfs/dbraw/zinc/08/74/12/195087412.db2.gz	CWAPERYNUYHREG-UHFFFAOYSA-N	0	0	473.558	3.728	50	30		JHEARN
C[C@H]1CCCC[C@H]1NC(=O)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C#N)cc1	ZINC000012729079	195098145	/nfs/dbraw/zinc/09/81/45/195098145.db2.gz	AQCWNDIQNLDGAJ-OXJNMPFZSA-N	0	0	475.574	3.754	50	30		JHEARN
CCOc1ccc(NC(=O)c2ccc(CNS(=O)(=O)c3ccccc3C#N)cc2)cc1OC	ZINC000012892347	195173490	/nfs/dbraw/zinc/17/34/90/195173490.db2.gz	NUKHSEYNSQZTAB-UHFFFAOYSA-N	0	0	465.531	3.696	50	30		JHEARN
C=CCOC[C@H](O)CN(CC=C)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)cc1	ZINC000036309290	128388084	/nfs/dbraw/zinc/38/80/84/128388084.db2.gz	OBAOACMVZYTKHV-OFNKIYASSA-N	0	0	491.053	3.958	50	30		JHEARN
CCOc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3sc4c(c3C#N)CCCCC4)CC2=O)cc1	ZINC000020973163	195257997	/nfs/dbraw/zinc/25/79/97/195257997.db2.gz	XZRNJICMUSALQY-INIZCTEOSA-N	0	0	481.574	3.822	50	30		JHEARN
Cc1cc(C)n(CC(=O)Nc2ccc(C(=O)NCc3cccc(C(F)(F)F)c3)cc2)c(=O)c1C#N	ZINC000021354674	195297203	/nfs/dbraw/zinc/29/72/03/195297203.db2.gz	TUUSELDLPCLPQS-UHFFFAOYSA-N	0	0	482.462	3.924	50	30		JHEARN
Cc1cc(C)n(CC(=O)Nc2ccc(C(=O)NCc3ccc(F)cc3Cl)cc2)c(=O)c1C#N	ZINC000021354686	195297281	/nfs/dbraw/zinc/29/72/81/195297281.db2.gz	DTPBSRODZYMXMW-UHFFFAOYSA-N	0	0	466.900	3.698	50	30		JHEARN
CCCOc1ccc(CNC(=O)c2ccc(NC(=O)Cn3c(C)cc(C)c(C#N)c3=O)cc2)cc1	ZINC000021354657	195297297	/nfs/dbraw/zinc/29/72/97/195297297.db2.gz	DQXVJEXMJXMRHM-UHFFFAOYSA-N	0	0	472.545	3.694	50	30		JHEARN
C=CCN1C(=O)/C(=C\c2ccc(OC)c(OC)c2)S/C1=N/S(=O)(=O)c1ccc(C)cc1	ZINC000105770089	195446378	/nfs/dbraw/zinc/44/63/78/195446378.db2.gz	UWMHZOVSDRYXKE-XATRHVNRSA-N	0	0	458.561	3.859	50	30		JHEARN
COc1ccc2c(c1)ncc(C#N)c2N1CCC(C(=O)NCc2ccc(OC)c(OC)c2)CC1	ZINC000064473630	195438676	/nfs/dbraw/zinc/43/86/76/195438676.db2.gz	YQXBLNWKEJHXGV-UHFFFAOYSA-N	0	0	460.534	3.665	50	30		JHEARN
Cn1c2nc(N=NCc3ccc(OCc4ccccc4)cc3)n(Cc3ccc(F)cc3)c2c(=O)[nH]c1=O	ZINC000096306613	130057347	/nfs/dbraw/zinc/05/73/47/130057347.db2.gz	CGJNSVBKYCVUSP-WKULSOCRSA-N	0	0	498.518	3.636	50	30		JHEARN
COc1cc(C(=O)/C=C\c2cnc3c(c2)c(C)nn3[C@H]2CCS(=O)(=O)C2)ccc1OC(F)F	ZINC000096314850	130058468	/nfs/dbraw/zinc/05/84/68/130058468.db2.gz	VYRRIAMVHNDGRO-IMMZDGJCSA-N	0	0	477.489	3.605	50	30		JHEARN
COc1cc(/C=C2/SC(=O)N(CCNC(=O)c3ccc(C#N)cc3)C2=O)ccc1OC(F)F	ZINC000096401228	130078138	/nfs/dbraw/zinc/07/81/38/130078138.db2.gz	WOXBQOWRYSWSFU-WOJGMQOQSA-N	0	0	473.457	3.635	50	30		JHEARN
Cc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000102368691	130122133	/nfs/dbraw/zinc/12/21/33/130122133.db2.gz	PCOJLRFOSPAFBR-NXLSWJSLSA-N	0	0	464.562	3.536	50	30		JHEARN
O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Cl)cc1	ZINC000102508767	130163145	/nfs/dbraw/zinc/16/31/45/130163145.db2.gz	ZLUBUQNHIFPJOT-MOBKVPTQSA-N	0	0	466.921	3.840	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccncc2)cc1Cl	ZINC000102522543	130174970	/nfs/dbraw/zinc/17/49/70/130174970.db2.gz	NCBBVLWXFOUYQG-JBCNATCCSA-N	0	0	466.925	3.842	50	30		JHEARN
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1	ZINC000102544864	130200352	/nfs/dbraw/zinc/20/03/52/130200352.db2.gz	WACSGWLGYIKEDN-AYWGPLOBSA-N	0	0	499.560	3.959	50	30		JHEARN
CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccncc2)c1	ZINC000102568604	130213610	/nfs/dbraw/zinc/21/36/10/130213610.db2.gz	GKQQHQAYGYYKFC-NXLSWJSLSA-N	0	0	472.497	3.873	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1	ZINC000102698314	130244856	/nfs/dbraw/zinc/24/48/56/130244856.db2.gz	PJQWCRHTGAPTSB-ZHHPLPSFSA-N	0	0	461.518	3.802	50	30		JHEARN
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1F	ZINC000102746177	130287432	/nfs/dbraw/zinc/28/74/32/130287432.db2.gz	URWYXTZEXVNWHJ-JBCNATCCSA-N	0	0	453.445	3.682	50	30		JHEARN
COc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)cc(OC)c1OC	ZINC000102803694	130311488	/nfs/dbraw/zinc/31/14/88/130311488.db2.gz	OXBPIPKIEZQNNE-YDJIHCHBSA-N	0	0	466.515	3.791	50	30		JHEARN
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)cc1	ZINC000102868310	130341327	/nfs/dbraw/zinc/34/13/27/130341327.db2.gz	QGFSAFNOPSEDQI-IUKMQXEJSA-N	0	0	499.519	3.909	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1cccc(O)c1)c1ccc2c(c1)OCCO2	ZINC000102889887	130371101	/nfs/dbraw/zinc/37/11/01/130371101.db2.gz	PZSZFMFEQDRZPR-SBXHHDGASA-N	0	0	457.482	3.828	50	30		JHEARN
C#CCOC[C@@H](O)CN(Cc1ccccc1)Cc1nc(=O)c2c(-c3ccccc3OC)csc2[nH]1	ZINC000036207128	518305974	/nfs/dbraw/zinc/30/59/74/518305974.db2.gz	HXOGRLAOXNATSH-FQEVSTJZSA-N	0	0	489.597	3.673	50	30		JHEARN
C#CCOC[C@H](O)CN(CCC(C)C)Cc1nc(=O)c2c(-c3ccccc3OC)csc2[nH]1	ZINC000036207161	518308946	/nfs/dbraw/zinc/30/89/46/518308946.db2.gz	NUKLQASDKLLVKH-GOSISDBHSA-N	0	0	469.607	3.519	50	30		JHEARN
C#CCOc1cc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3cccc(OC)c3)n2)ccc1OC	ZINC000021726842	518318770	/nfs/dbraw/zinc/31/87/70/518318770.db2.gz	UUYNBEJNBAJZLL-FQEVSTJZSA-N	0	0	496.527	3.536	50	30		JHEARN
C#CCOc1cccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3cccc(OC)c3)n2)c1	ZINC000021726725	518332585	/nfs/dbraw/zinc/33/25/85/518332585.db2.gz	XDFHXVOORLGVQI-NRFANRHFSA-N	0	0	466.501	3.527	50	30		JHEARN
CC(C)(C)C(=O)[C@@H]1[C@H](c2cccnc2)[C@@](C#N)(C(N)=O)[C@H]2C=Cc3ccc4cccnc4c3N21	ZINC000012364915	518595536	/nfs/dbraw/zinc/59/55/36/518595536.db2.gz	ACFOUEMSIKFSGZ-GJQBTRETSA-N	0	0	451.530	3.608	50	30		JHEARN
C=C(C)Cn1c(=O)c2c(nc3n2cc(-c2ccccc2)n3-c2ccc(OCC)cc2)n(C)c1=O	ZINC000009713342	518636538	/nfs/dbraw/zinc/63/65/38/518636538.db2.gz	ZXIZOVPEQOJCMB-UHFFFAOYSA-N	0	0	455.518	3.780	50	30		JHEARN
C=CCN(C(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)c1nc2c(s1)CCCC2	ZINC000015968848	518730076	/nfs/dbraw/zinc/73/00/76/518730076.db2.gz	UAGTVRMJMSSHLW-UHFFFAOYSA-N	0	0	463.600	3.781	50	30		JHEARN
C=CCN(C(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@@H](C)C2)cc1)c1nc2c(s1)CCCC2	ZINC000015968942	518738522	/nfs/dbraw/zinc/73/85/22/518738522.db2.gz	LZCHNRIEVYCQHT-CALCHBBNSA-N	0	0	475.636	3.653	50	30		JHEARN
C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)C[C@H](O)COC(C)C	ZINC000036309698	518750879	/nfs/dbraw/zinc/75/08/79/518750879.db2.gz	VRITYHQNNQVFHS-REWPJTCUSA-N	0	0	476.614	3.666	50	30		JHEARN
C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1OC)C(=O)NC(C)C	ZINC000036122536	518752020	/nfs/dbraw/zinc/75/20/20/518752020.db2.gz	VAXABDUVHDSLHI-IBGZPJMESA-N	0	0	457.596	3.868	50	30		JHEARN
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2/sc3cccc(Cl)c3n2C)cc1	ZINC000011726423	518771468	/nfs/dbraw/zinc/77/14/68/518771468.db2.gz	UYIGRYDMRPEDND-XTQSDGFTSA-N	0	0	461.996	3.997	50	30		JHEARN
C=CCN(c1ccc(C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc1)S(C)(=O)=O	ZINC000002871268	518809699	/nfs/dbraw/zinc/80/96/99/518809699.db2.gz	VCILVDMUFUSWOH-UHFFFAOYSA-N	0	0	477.586	3.863	50	30		JHEARN
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NC[C@@H]2COc3ccccc3O2)c1	ZINC000013120576	518819770	/nfs/dbraw/zinc/81/97/70/518819770.db2.gz	JKCTZZOIMJBHDB-OAQYLSRUSA-N	0	0	464.543	3.638	50	30		JHEARN
C=CCN1C(=O)/C(=C/c2c(NCc3ccc4c(c3)OCO4)nc3c(C)cccn3c2=O)SC1=S	ZINC000016182827	518825007	/nfs/dbraw/zinc/82/50/07/518825007.db2.gz	SAFNYYRZFCQYEX-ODLFYWEKSA-N	0	0	492.582	3.731	50	30		JHEARN
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\S(=O)(=O)c1ccc(Cl)cc1	ZINC000011851651	518843437	/nfs/dbraw/zinc/84/34/37/518843437.db2.gz	WWUOGEQGZRGGLG-BJUXRVGASA-N	0	0	481.958	3.683	50	30		JHEARN
C=CCNC(=O)c1ccccc1NC(=O)c1cc(C)c2c(c1)-c1ccccc1S(=O)(=O)N2C	ZINC000033272035	518941263	/nfs/dbraw/zinc/94/12/63/518941263.db2.gz	FBQNHWXFKZJYFM-UHFFFAOYSA-N	0	0	461.543	3.969	50	30		JHEARN
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1ccc(N(CC)Cc2ccccc2)cc1	ZINC000015229614	518971676	/nfs/dbraw/zinc/97/16/76/518971676.db2.gz	MVUBXTKXANCCCP-QFIPXVFZSA-N	0	0	472.545	3.650	50	30		JHEARN
C=CCOC[C@H](O)CN(Cc1ccco1)Cc1nc(=O)c2c(-c3ccccc3OC)csc2[nH]1	ZINC000036207123	518996839	/nfs/dbraw/zinc/99/68/39/518996839.db2.gz	MNVOIAPSXCSIIB-QGZVFWFLSA-N	0	0	481.574	3.819	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(OC)c(OC)c2)cc1	ZINC000016731712	519020799	/nfs/dbraw/zinc/02/07/99/519020799.db2.gz	MEAOTTSFMZCFRA-QHCPKHFHSA-N	0	0	467.518	3.883	50	30		JHEARN
C=CCc1c(OCC(=O)NCCc2ccc(OC)cc2)ccc2nc3n(c(=O)c21)CCCCC3	ZINC000020761950	519122142	/nfs/dbraw/zinc/12/21/42/519122142.db2.gz	HZIDTZVXHXCTCT-UHFFFAOYSA-N	0	0	461.562	3.598	50	30	biogenic	JHEARN
C=CCc1cccc([C@@H]2OCC(C)(C)n3c(-c4ccccc4)c4c(c32)n(C)c(=O)n(C)c4=O)c1O	ZINC000021176184	519143386	/nfs/dbraw/zinc/14/33/86/519143386.db2.gz	HBNLWWBYWSTCJD-VWLOTQADSA-N	0	0	471.557	3.995	50	30		JHEARN
C=CCn1c(=O)c(CCC(=O)N2CCN(c3ccccc3O)CC2)nc2cc(C(F)(F)F)ccc21	ZINC000009410953	519152571	/nfs/dbraw/zinc/15/25/71/519152571.db2.gz	ACXXMGRMUCVQIR-UHFFFAOYSA-N	0	0	486.494	3.588	50	30		JHEARN
C=CCn1c(=O)c(CCC(=O)N2CCN(c3ccccc3)CC2)nc2cc(C(F)(F)F)ccc21	ZINC000009410933	519152898	/nfs/dbraw/zinc/15/28/98/519152898.db2.gz	NNGQLULOUPDESF-UHFFFAOYSA-N	0	0	470.495	3.883	50	30		JHEARN
C=CCn1c(=O)c2ccc(C(=O)NC[C@@H]3CCCO3)cc2nc1SCc1cccc(F)c1	ZINC000009474213	519159616	/nfs/dbraw/zinc/15/96/16/519159616.db2.gz	JEJYGFJEECXGCB-IBGZPJMESA-N	0	0	453.539	3.923	50	30		JHEARN
C=CCn1c(CCc2ccccc2)nnc1SCC(=O)NCc1cc(NC(C)=O)ccc1OC	ZINC000012379587	519177899	/nfs/dbraw/zinc/17/78/99/519177899.db2.gz	SZOSRLCWCNUXMC-UHFFFAOYSA-N	0	0	479.606	3.625	50	30		JHEARN
C=CCn1c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)nnc1C1CCCCC1	ZINC000009284013	519204683	/nfs/dbraw/zinc/20/46/83/519204683.db2.gz	PUDDVAXIZVOUCV-UHFFFAOYSA-N	0	0	457.556	3.723	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@H](C)NC(=O)c1ccccc1F	ZINC000012384014	519221156	/nfs/dbraw/zinc/22/11/56/519221156.db2.gz	QPLFDWHLNIPRCE-AWEZNQCLSA-N	0	0	484.513	3.733	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1	ZINC000009261718	519224129	/nfs/dbraw/zinc/22/41/29/519224129.db2.gz	YNPOWGOCKWIOGS-QGZVFWFLSA-N	0	0	465.579	3.623	50	30		JHEARN
C=CCn1c(SCC(=O)c2[nH]c(C)c(C(=O)OC)c2C)nc2sc3c(c2c1=O)CCC3	ZINC000000628466	519229194	/nfs/dbraw/zinc/22/91/94/519229194.db2.gz	BGCRTVFCAYBWCT-UHFFFAOYSA-N	0	0	457.577	3.839	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)OC)CCC3)nnc1-c1cccnc1	ZINC000003298851	519229201	/nfs/dbraw/zinc/22/92/01/519229201.db2.gz	LQVINOGVVAGEIZ-UHFFFAOYSA-N	0	0	455.565	3.594	50	30		JHEARN
C=CCn1c(SCc2ccccc2C(=O)N2CCOCC2)nnc1-c1cccc(OC)c1	ZINC000085410573	519243121	/nfs/dbraw/zinc/24/31/21/519243121.db2.gz	QWNDPCYJOBRRLB-UHFFFAOYSA-N	0	0	450.564	3.904	50	30		JHEARN
C=CCn1c(SCc2coc(-c3cccc(Cl)c3)n2)nnc1[C@H]1CCS(=O)(=O)C1	ZINC000028963996	519244749	/nfs/dbraw/zinc/24/47/49/519244749.db2.gz	NINBLJWGVKYZGK-AWEZNQCLSA-N	0	0	450.973	3.967	50	30		JHEARN
C=CCn1cc(C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21	ZINC000009731212	519275746	/nfs/dbraw/zinc/27/57/46/519275746.db2.gz	ZNOPPWNIKCMECI-KGVIQGDOSA-N	0	0	473.639	3.773	50	30		JHEARN
C=CCn1cc(C(=O)N2C[C@H](C)C[C@@H](C)C2)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21	ZINC000009731261	519276399	/nfs/dbraw/zinc/27/63/99/519276399.db2.gz	LKVPMJZACAPALY-WOJBJXKFSA-N	0	0	485.650	3.870	50	30		JHEARN
CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(C(=O)Cc3cccc(F)c3)CC2)C1=O	ZINC000012036458	519340766	/nfs/dbraw/zinc/34/07/66/519340766.db2.gz	ZCTAKXFFLAKBAG-NDEPHWFRSA-N	0	0	475.564	3.554	50	30		JHEARN
CC(=O)/N=C1\NC(=O)/C(=C\c2ccc(OCc3cccc(I)c3)cc2)S1	ZINC000033286232	519356020	/nfs/dbraw/zinc/35/60/20/519356020.db2.gz	GRMIROOCSHPPNY-LICLKQGHSA-N	0	0	478.311	3.977	50	30		JHEARN
CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1N1CCCCC1	ZINC000011907233	519448048	/nfs/dbraw/zinc/44/80/48/519448048.db2.gz	AWJIVWTVKGUVHH-IOGQSSPCSA-N	0	0	456.033	3.588	50	30		JHEARN
CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Br)cc1	ZINC000009123699	519663013	/nfs/dbraw/zinc/66/30/13/519663013.db2.gz	OWAHXTZDUGMHAU-GOSISDBHSA-N	0	0	477.742	3.817	50	30		JHEARN
CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)/C=C1\N(C)c2ccccc2C1(C)C	ZINC000032956579	519687607	/nfs/dbraw/zinc/68/76/07/519687607.db2.gz	ORLSJCRQFMSGHM-HAMGHATCSA-N	0	0	459.546	3.639	50	30		JHEARN
CC(C)COc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2)cc1	ZINC000009014922	519762319	/nfs/dbraw/zinc/76/23/19/519762319.db2.gz	IHSQNQOZKQZEIO-DEOSSOPVSA-N	0	0	464.562	3.632	50	30		JHEARN
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2F)cc1	ZINC000012382759	519778560	/nfs/dbraw/zinc/77/85/60/519778560.db2.gz	QQDAMHTWBNPCMT-DEOSSOPVSA-N	0	0	482.552	3.914	50	30		JHEARN
CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)ONC(=N)c1c(Cl)cccc1Cl	ZINC000014074984	519821283	/nfs/dbraw/zinc/82/12/83/519821283.db2.gz	PMRITIZCEODUKK-INIZCTEOSA-N	0	0	478.785	3.813	50	30		JHEARN
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000020561054	520210978	/nfs/dbraw/zinc/21/09/78/520210978.db2.gz	QELDAYDXUHGIPF-OWOPXTPDSA-N	0	0	476.913	3.814	50	30		JHEARN
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C)cc1	ZINC000020562117	520254963	/nfs/dbraw/zinc/25/49/63/520254963.db2.gz	MSYUYYBHQOOXSG-AQKFKSFVSA-N	0	0	455.551	3.578	50	30		JHEARN
CC1(C)CC2=C(C(=O)C1)[C@@](NC(=O)c1cccs1)(C(F)(F)F)C(=O)N2Cc1cccnc1	ZINC000006241082	520288039	/nfs/dbraw/zinc/28/80/39/520288039.db2.gz	YHGJEVGBQSKHIL-NRFANRHFSA-N	0	0	463.481	3.860	50	30		JHEARN
CCCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	ZINC000009008578	520430107	/nfs/dbraw/zinc/43/01/07/520430107.db2.gz	IIQIXLJHRPZECL-IUKMQXEJSA-N	0	0	494.588	3.628	50	30		JHEARN
CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000009046769	520430341	/nfs/dbraw/zinc/43/03/41/520430341.db2.gz	NBPDXYMFJVTGDE-NXLSWJSLSA-N	0	0	464.562	3.538	50	30		JHEARN
CCCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	ZINC000009271543	520469602	/nfs/dbraw/zinc/46/96/02/520469602.db2.gz	XHHWGKADPUIAAM-NXLSWJSLSA-N	0	0	482.552	3.759	50	30		JHEARN
CCOC(=O)COc1c(Br)cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1OCC	ZINC000012364002	520796706	/nfs/dbraw/zinc/79/67/06/520796706.db2.gz	RXOANYVNBHZYMX-ZVBGSRNCSA-N	0	0	467.276	3.539	50	30		JHEARN
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC#N)n2CCc2ccccc2)c1	ZINC000009492435	520816393	/nfs/dbraw/zinc/81/63/93/520816393.db2.gz	UIFVWSJGVXYPAV-UHFFFAOYSA-N	0	0	455.609	3.834	50	30		JHEARN
CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1Cl	ZINC000016732468	520875649	/nfs/dbraw/zinc/87/56/49/520875649.db2.gz	MOJLGXBQENYIDN-HSZRJFAPSA-N	0	0	484.980	3.958	50	30		JHEARN
CCCCOc1cccc(N2C(=NC(=O)Cc3ccc(OC)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000009422617	520902591	/nfs/dbraw/zinc/90/25/91/520902591.db2.gz	GIYIVKFUKDKPBD-SQXXYWAZSA-N	0	0	488.631	3.718	50	30		JHEARN
CCOc1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)C2(C#N)CCCC2)cc1	ZINC000009222482	521183310	/nfs/dbraw/zinc/18/33/10/521183310.db2.gz	XUNGXANGOJDHHW-UHFFFAOYSA-N	0	0	499.589	3.921	50	30		JHEARN
CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1OC	ZINC000000702691	521267575	/nfs/dbraw/zinc/26/75/75/521267575.db2.gz	AKKCHXHQMSANAZ-AVRDEDQJSA-N	0	0	455.482	3.990	50	30		JHEARN
CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)cc1OCC	ZINC000009292895	521269189	/nfs/dbraw/zinc/26/91/89/521269189.db2.gz	LGEGDUIPAWBGOV-QFIPXVFZSA-N	0	0	465.506	3.942	50	30		JHEARN
CCOC(=O)[C@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1ccccc1OCC	ZINC000006155964	521276959	/nfs/dbraw/zinc/27/69/59/521276959.db2.gz	QWTQUOPTWHYRDT-NZQKXSOJSA-N	0	0	457.548	3.776	50	30		JHEARN
CCOC(=O)c1sc2nc(SCC#N)n(CCc3ccc(OC)c(OC)c3)c(=O)c2c1C	ZINC000003010495	521620097	/nfs/dbraw/zinc/62/00/97/521620097.db2.gz	TWSFMGNWZGMTCA-UHFFFAOYSA-N	0	0	473.576	3.819	50	30		JHEARN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)cc1	ZINC000035877292	521710157	/nfs/dbraw/zinc/71/01/57/521710157.db2.gz	UYYGTRMRLZFQBV-MMACOIQUSA-N	0	0	473.591	3.605	50	30		JHEARN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(N(C)C)cc1	ZINC000033787118	521710207	/nfs/dbraw/zinc/71/02/07/521710207.db2.gz	UYSUSEWPZPDVEL-RBQRDFNRSA-N	0	0	486.634	3.662	50	30		JHEARN
CC[C@@H](C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1)c1ccccc1	ZINC000013136112	521891811	/nfs/dbraw/zinc/89/18/11/521891811.db2.gz	KNEUUKGZSWDQHY-OAQYLSRUSA-N	0	0	471.579	3.613	50	30		JHEARN
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)ccc1O	ZINC000009436678	522917893	/nfs/dbraw/zinc/91/78/93/522917893.db2.gz	ROXCZGVZABALRI-RUZDIDTESA-N	0	0	487.508	3.993	50	30		JHEARN
COc1ccc(-c2csc(C3=C(N)N(c4cc(OC)c(OC)c(OC)c4)CC3=O)n2)cc1	ZINC000009422586	523163264	/nfs/dbraw/zinc/16/32/64/523163264.db2.gz	NYZLDOXUCFOSNY-UHFFFAOYSA-N	0	0	453.520	3.561	50	30		JHEARN
CCn1c2ccc(C)cc2s/c1=N/C(=O)c1ccc(S(=O)(=O)N(CCC#N)CCC#N)cc1	ZINC000011726359	523263223	/nfs/dbraw/zinc/26/32/23/523263223.db2.gz	OSXFAZCCCGQGSN-WNAAXNPUSA-N	0	0	481.603	3.590	50	30		JHEARN
COc1ccc(CN=Nc2nc(Nc3cccc(Br)c3)nc(N3CCOCC3)n2)cc1	ZINC000008872729	523450155	/nfs/dbraw/zinc/45/01/55/523450155.db2.gz	XGCKGRDCFBADIQ-OEAKJJBVSA-N	0	0	484.358	3.669	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2F)cc1F	ZINC000016731333	523555954	/nfs/dbraw/zinc/55/59/54/523555954.db2.gz	ZUGVOPIZOFLPDE-OAQYLSRUSA-N	0	0	453.445	3.839	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc2c(c1)OCO2	ZINC000020385959	523663467	/nfs/dbraw/zinc/66/34/67/523663467.db2.gz	LVZAWGXKFNVHAI-JYYJXNPCSA-N	0	0	467.518	3.514	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1cc(OC)c(OC)cc1OC	ZINC000012385025	523664590	/nfs/dbraw/zinc/66/45/90/523664590.db2.gz	CZCUVSPPQRPLMT-YZCBWUASSA-N	0	0	452.507	3.943	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc2c(c1)OCO2	ZINC000016361230	523667221	/nfs/dbraw/zinc/66/72/21/523667221.db2.gz	LVZAWGXKFNVHAI-XOJPMGEXSA-N	0	0	467.518	3.514	50	30		JHEARN
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000002805689	523969348	/nfs/dbraw/zinc/96/93/48/523969348.db2.gz	CGUHWNAREWAALB-OPAMFIHVSA-N	0	0	452.463	3.739	50	30		JHEARN
CCc1ccc(OCC(=O)N2CCN(CC(=O)Nc3nnc(-c4ccccc4)s3)CC2)cc1	ZINC000021704363	524002137	/nfs/dbraw/zinc/00/21/37/524002137.db2.gz	CZIATURACSMMJA-UHFFFAOYSA-N	0	0	465.579	3.579	50	30		JHEARN
COC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(OC)c2)c1C	ZINC000009374457	524021482	/nfs/dbraw/zinc/02/14/82/524021482.db2.gz	QFYAIBNACUCNET-QFIPXVFZSA-N	0	0	475.501	3.600	50	30		JHEARN
CN(C)C1=C(C(=O)c2ccccc2)N(CC(=O)c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc21	ZINC000002315659	524037768	/nfs/dbraw/zinc/03/77/68/524037768.db2.gz	QDZQVNGPYQTXPO-UHFFFAOYSA-N	0	0	491.525	3.595	50	30		JHEARN
COc1ccc(CNC(=O)CSc2nc3c(cc2C#N)CN(Cc2ccccc2)CC3)cc1	ZINC000033317830	524053047	/nfs/dbraw/zinc/05/30/47/524053047.db2.gz	NZONGBORKZBNBK-UHFFFAOYSA-N	0	0	458.587	3.929	50	30		JHEARN
COc1cccc([C@@H]2C3C(=O)C[C@H](c4cc(OC)c(OC)c(OC)c4)CC3=Nc3ncnn32)c1OC	ZINC000018198152	524112701	/nfs/dbraw/zinc/11/27/01/524112701.db2.gz	KLTOLVBKJJVGJH-QKFKETGDSA-N	0	0	492.532	3.737	50	30		JHEARN
Cc1ccc(C)c(NC(=O)/C(C#N)=c2\s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2-c2ccccc2)c1	ZINC000012273837	524130259	/nfs/dbraw/zinc/13/02/59/524130259.db2.gz	QDWRKIZIJQOWAP-IMICAWDVSA-N	0	0	496.548	3.566	50	30		JHEARN
COc1ccccc1N1CCN(C2=C(NC(=O)c3cccs3)C(=O)c3ccccc3C2=O)CC1	ZINC000009090869	524553352	/nfs/dbraw/zinc/55/33/52/524553352.db2.gz	TYRSQVLNIARWGW-UHFFFAOYSA-N	0	0	473.554	3.600	50	30		JHEARN
COc1ccc(N[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1S(=O)(=O)N(C)C	ZINC000028853276	524706750	/nfs/dbraw/zinc/70/67/50/524706750.db2.gz	URLDIAHIERYCPU-CQSZACIVSA-N	0	0	476.624	3.587	50	30		JHEARN
COc1ccc(OC)c(NC(=O)COC(=O)c2ccccc2NC=CC(=O)C(F)(F)F)c1	ZINC000009635504	524848535	/nfs/dbraw/zinc/84/85/35/524848535.db2.gz	DNPYLSHLRBZGFD-MDZDMXLPSA-N	0	0	452.385	3.556	50	30		JHEARN
COc1ccc(OC)c([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccco2)c1	ZINC000009428005	524910431	/nfs/dbraw/zinc/91/04/31/524910431.db2.gz	HXNVELSQAJEYCG-NRFANRHFSA-N	0	0	464.430	3.984	50	30		JHEARN
C[C@H]1C[C@]2(CC(C)(C)C1)NC(=O)N(CC(=O)Nc1nnc(SCc3ccc(C#N)cc3)s1)C2=O	ZINC000016694400	524975019	/nfs/dbraw/zinc/97/50/19/524975019.db2.gz	UXPFZIRHJFEKEJ-QKFKETGDSA-N	0	0	498.634	3.777	50	30		JHEARN
C[C@H]1Oc2ccc(NCc3nc4scc(-c5ccccc5)c4c(=O)n3CC#N)cc2NC1=O	ZINC000009378888	525065029	/nfs/dbraw/zinc/06/50/29/525065029.db2.gz	QMIIADBNQXAGRN-CQSZACIVSA-N	0	0	457.515	3.980	50	30		JHEARN
C[C@@H]1CN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2cccc(Cl)c2)C[C@H](C)O1	ZINC000012062012	525074427	/nfs/dbraw/zinc/07/44/27/525074427.db2.gz	RRFQSTHCJTWXSZ-MDOVXXIYSA-N	0	0	456.955	3.935	50	30		JHEARN
COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)c(OC)c1	ZINC000016741698	525222561	/nfs/dbraw/zinc/22/25/61/525222561.db2.gz	TXKURJUBPKKFFA-XMMPIXPASA-N	0	0	488.496	3.649	50	30		JHEARN
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3nnc(-c4ccccc4C)s3)CC2)cc1C	ZINC000021704614	525541620	/nfs/dbraw/zinc/54/16/20/525541620.db2.gz	WMNQILURMXKJFQ-UHFFFAOYSA-N	0	0	485.635	3.725	50	30		JHEARN
COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(OC)c(OC)c2)c1	ZINC000009328666	525785884	/nfs/dbraw/zinc/78/58/84/525785884.db2.gz	NOQALQMCFYIDOG-NRFANRHFSA-N	0	0	450.447	3.792	50	30		JHEARN
O=C([O-])c1cccc(NC(=[NH+]CCc2ccccc2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1	ZINC000015786623	526387154	/nfs/dbraw/zinc/38/71/54/526387154.db2.gz	BNRTXQZINHOKPP-UHFFFAOYSA-N	0	0	486.572	3.751	50	30		JHEARN
N#CCCN(C(=O)COC(=O)CNC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(F)cc1	ZINC000009964000	526449632	/nfs/dbraw/zinc/44/96/32/526449632.db2.gz	VKZHFXVLWXNOQE-UHFFFAOYSA-N	0	0	459.477	3.713	50	30		JHEARN
N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)cc1	ZINC000011617324	526456772	/nfs/dbraw/zinc/45/67/72/526456772.db2.gz	KLVYFPVDZSYFKJ-UHFFFAOYSA-N	0	0	465.560	3.880	50	30		JHEARN
N#Cc1ccc(C(=O)N(CCC2=CCCCC2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1	ZINC000008862092	526589112	/nfs/dbraw/zinc/58/91/12/526589112.db2.gz	BHGMHVGJBFJKNR-UHFFFAOYSA-N	0	0	469.545	3.576	50	30		JHEARN
N#Cc1nc(-c2ccco2)oc1N1CCN(CC(=O)Nc2ccccc2Br)CC1	ZINC000040063271	526786565	/nfs/dbraw/zinc/78/65/65/526786565.db2.gz	ZGJOEVVEVSFBTL-UHFFFAOYSA-N	0	0	456.300	3.979	50	30		JHEARN
Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc(OCc2ccccc2)cc1	ZINC000009489341	527024124	/nfs/dbraw/zinc/02/41/24/527024124.db2.gz	VWKNPKREBYRROP-JOCHJYFZSA-N	0	0	471.557	3.864	50	30		JHEARN
Cc1nc2cc(C(=O)OCC(=O)Nc3ccc([N+](=O)[O-])cc3C#N)ccc2n1-c1ccccc1	ZINC000009378309	527119481	/nfs/dbraw/zinc/11/94/81/527119481.db2.gz	ZUCJNTIWKXWGCD-UHFFFAOYSA-N	0	0	455.430	3.909	50	30		JHEARN
O=S(=O)(N=C1CCCCCN1)c1cccc(NS(=O)(=O)c2ccc3c(c2)CCCC3)c1	ZINC000016154870	527160911	/nfs/dbraw/zinc/16/09/11/527160911.db2.gz	NLZOFFYUWOTYJL-UHFFFAOYSA-N	0	0	461.609	3.617	50	30		JHEARN
O=c1[nH]c(=O)n(-c2ccc(F)cc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1cccs1)N2	ZINC000019848624	527435050	/nfs/dbraw/zinc/43/50/50/527435050.db2.gz	JHTGQXWAHGCPLU-UHFFFAOYSA-N	0	0	478.349	3.919	50	30		JHEARN
COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccc(O)c(OC)c2)cc1	ZINC000102610939	536659685	/nfs/dbraw/zinc/65/96/85/536659685.db2.gz	OGBIYGPAZFHWHO-HOGKFDNTSA-N	0	0	476.441	3.944	50	30		JHEARN
Cc1ccc(C(=O)Oc2cccc([C@@H]3C4=C(Nc5c3c(=O)[nH]c(=O)n5C)c3ccccc3C4=O)c2)cc1	ZINC000000874254	553811359	/nfs/dbraw/zinc/81/13/59/553811359.db2.gz	NCQQDJMFIONDAF-OAQYLSRUSA-N	0	0	491.503	3.766	50	30		JHEARN
COc1ccc(C(C)=O)cc1N1C(=O)[C@@H]2[C@@H](C1=O)C1c3ccccc3C2(C=O)c2ccccc21	ZINC000001061765	553903031	/nfs/dbraw/zinc/90/30/31/553903031.db2.gz	OQXZAKZEYXMRIW-IOXNAGQWSA-N	0	0	451.478	3.648	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cccc(OC)c1	ZINC000001460081	553975126	/nfs/dbraw/zinc/97/51/26/553975126.db2.gz	RMEHWUIGLUBYCG-XDCJIHQESA-N	0	0	453.535	3.794	50	30		JHEARN
Nc1c(C(=O)NC[C@@H]2CCCO2)c2nc3ccccc3nc2n1/N=C/c1cccc(Br)c1	ZINC000002246423	554111609	/nfs/dbraw/zinc/11/16/09/554111609.db2.gz	ZZTWSUOFRFMAJS-QNWFPCQTSA-N	0	0	493.365	3.720	50	30		JHEARN
CCCCCNC(=O)c1c(N)n(/N=C/c2ccc(C(=O)OC)cc2)c2nc3ccccc3nc21	ZINC000002249029	554113194	/nfs/dbraw/zinc/11/31/94/554113194.db2.gz	KSWQXELDQPGJEI-RWPZCVJISA-N	0	0	458.522	3.756	50	30		JHEARN
COc1ccc(CCNC(=O)c2c(N)n(/N=C/c3cccc(O)c3)c3nc4ccccc4nc32)cc1	ZINC000002249205	554113495	/nfs/dbraw/zinc/11/34/95/554113495.db2.gz	QAELDOTVEOMTNU-OKCVXOCRSA-N	0	0	480.528	3.736	50	30		JHEARN
CCCCCCCOC(=O)c1c(N)n(-c2ccc(S(N)(=O)=O)cc2)c2nc3ccccc3nc21	ZINC000002336136	554153807	/nfs/dbraw/zinc/15/38/07/554153807.db2.gz	VPNBNXDLXHADTR-UHFFFAOYSA-N	0	0	481.578	3.931	50	30		JHEARN
COc1ccc(Br)cc1/C=C1\Oc2cc(OC(=O)N3CCOCC3)ccc2C1=O	ZINC000002417356	554195963	/nfs/dbraw/zinc/19/59/63/554195963.db2.gz	BRHJDIRSDVKSCH-ODLFYWEKSA-N	0	0	460.280	3.905	50	30		JHEARN
O=C1c2ccccc2C(=O)C(N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)=C1Cl	ZINC000002818600	554363688	/nfs/dbraw/zinc/36/36/88/554363688.db2.gz	BNKRFCONHHRHQI-UHFFFAOYSA-N	0	0	485.776	3.829	50	30		JHEARN
C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(C(=O)OC)c1	ZINC000002851787	554380001	/nfs/dbraw/zinc/38/00/01/554380001.db2.gz	USLZEDPKTOHJPM-UHFFFAOYSA-N	0	0	452.536	3.581	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(O)c(OC)c1	ZINC000006498869	554546926	/nfs/dbraw/zinc/54/69/26/554546926.db2.gz	DXRRKMXJKUHOAX-JOCHJYFZSA-N	0	0	455.507	3.803	50	30		JHEARN
CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000008779529	554676782	/nfs/dbraw/zinc/67/67/82/554676782.db2.gz	BEWXIMPODWWIRG-QHCPKHFHSA-N	0	0	468.525	3.525	50	30		JHEARN
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)c1ccccc1	ZINC000008789580	554682142	/nfs/dbraw/zinc/68/21/42/554682142.db2.gz	LKBOAVLENJUIHT-FEHSMJKKSA-N	0	0	462.542	3.631	50	30	biogenic	JHEARN
COC(=O)c1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2Cc2cccnc2)cc1	ZINC000008818278	554701893	/nfs/dbraw/zinc/70/18/93/554701893.db2.gz	UNIRFNKJQMWBIZ-JOCHJYFZSA-N	0	0	458.470	3.655	50	30		JHEARN
Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccnc1	ZINC000008818300	554701990	/nfs/dbraw/zinc/70/19/90/554701990.db2.gz	WENIVGDTEQBBOJ-VWLOTQADSA-N	0	0	493.604	3.725	50	30		JHEARN
Cc1nc2c(C)cccn2c1C(=O)C1C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(Cl)c1	ZINC000008826991	554716824	/nfs/dbraw/zinc/71/68/24/554716824.db2.gz	CLGSLHAWAIAXBS-QFIPXVFZSA-N	0	0	494.979	3.515	50	30		JHEARN
FC(F)(F)COc1nc(N=NCc2cccnc2)nc(N2CCCC[C@H]2c2ccccn2)n1	ZINC000008846702	554745570	/nfs/dbraw/zinc/74/55/70/554745570.db2.gz	GGQLMDHQIAWYSG-BMAFUFKNSA-N	0	0	458.448	3.780	50	30		JHEARN
C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)C1	ZINC000008869637	554763262	/nfs/dbraw/zinc/76/32/62/554763262.db2.gz	ZUKPNGHRWDWDCY-CQSZACIVSA-N	0	0	462.333	3.666	50	30		JHEARN
CC(C)Oc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000008902268	554796135	/nfs/dbraw/zinc/79/61/35/554796135.db2.gz	ORMIVQYUMICWPY-MOBKVPTQSA-N	0	0	470.591	3.679	50	30		JHEARN
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2F)c1C	ZINC000008904955	554799270	/nfs/dbraw/zinc/79/92/70/554799270.db2.gz	KVWCGXGGIFCLOX-JOCHJYFZSA-N	0	0	494.523	3.812	50	30		JHEARN
C=CCSc1ncc(Cl)c(C(=O)N(Cc2ccc(C)cc2)[C@H]2CCS(=O)(=O)C2)n1	ZINC000008917380	554812412	/nfs/dbraw/zinc/81/24/12/554812412.db2.gz	NQNSMZZZJJPTAA-INIZCTEOSA-N	0	0	452.001	3.546	50	30		JHEARN
CCOC(=O)c1c(/N=C/c2cc(I)ccc2O)sc2c1CCN(C)C2	ZINC000008951253	554833877	/nfs/dbraw/zinc/83/38/77/554833877.db2.gz	NSEHEEXPVXRLTG-AWQFTUOYSA-N	0	0	470.332	3.974	50	30		JHEARN
COc1ccc(CCn2c(N)c(-c3nc4ccccc4n3C)c3nc(C#N)c(C#N)nc32)cc1OC	ZINC000009156357	554946045	/nfs/dbraw/zinc/94/60/45/554946045.db2.gz	ZPWNZJPLXQCSLQ-UHFFFAOYSA-N	0	0	478.516	3.570	50	30		JHEARN
CCOCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1cc(C)cc(C)c1	ZINC000009185116	554957528	/nfs/dbraw/zinc/95/75/28/554957528.db2.gz	BTGMOAVXPNZAFH-BGABXYSRSA-N	0	0	469.545	3.614	50	30		JHEARN
CCCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccc([N+](=O)[O-])cc1	ZINC000009222929	554992748	/nfs/dbraw/zinc/99/27/48/554992748.db2.gz	IRDWLRUWJSXEIO-XAYXJRQQSA-N	0	0	470.489	3.669	50	30		JHEARN
CC(C)C[C@H](C(=O)NO)N(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1	ZINC000009490422	555265910	/nfs/dbraw/zinc/26/59/10/555265910.db2.gz	PLWBLMHHROCTDW-GOSISDBHSA-N	0	0	455.374	3.560	50	30		JHEARN
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)CC1	ZINC000009633447	555336720	/nfs/dbraw/zinc/33/67/20/555336720.db2.gz	YZOOTBAJADYREK-UHFFFAOYSA-N	0	0	497.580	3.558	50	30		JHEARN
C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3cc(Cl)ccc3C#N)cc2)C1	ZINC000009664326	555373412	/nfs/dbraw/zinc/37/34/12/555373412.db2.gz	DSEMXHQZOZUQJN-HOTGVXAUSA-N	0	0	489.981	3.674	50	30		JHEARN
C=CCNC(=O)C1CCN(C(=O)c2ccc(NS(=O)(=O)c3c(C)cc(C)cc3C)cc2)CC1	ZINC000013352870	555381214	/nfs/dbraw/zinc/38/12/14/555381214.db2.gz	GZRSAUBFCODCMC-UHFFFAOYSA-N	0	0	469.607	3.567	50	30		JHEARN
C=CCNC(=O)C1CCN(C(=O)c2cccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2)CC1	ZINC000013357138	555383884	/nfs/dbraw/zinc/38/38/84/555383884.db2.gz	WAOXJVDGZLTKMG-UHFFFAOYSA-N	0	0	483.634	3.939	50	30		JHEARN
C=CCN(C(=O)[C@H]1COc2ccccc2O1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1	ZINC000009591486	555405157	/nfs/dbraw/zinc/40/51/57/555405157.db2.gz	OYJQOPXJZOKPKW-HXUWFJFHSA-N	0	0	456.545	3.573	50	30		JHEARN
C=CCN(C(=O)c1ccc2c(c1)nnn2CC)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1	ZINC000009593789	555409261	/nfs/dbraw/zinc/40/92/61/555409261.db2.gz	PYKDDLNMSSVXKT-UHFFFAOYSA-N	0	0	467.576	3.811	50	30		JHEARN
Cc1ccc(CNC(=O)CCCn2c(=O)c3sccc3n(Cc3ccccc3C#N)c2=O)cc1	ZINC000009598724	555416972	/nfs/dbraw/zinc/41/69/72/555416972.db2.gz	WKWITWKJNIVRRO-UHFFFAOYSA-N	0	0	472.570	3.550	50	30		JHEARN
C=CCN(Cc1ccc(Cl)s1)C(=O)CNC(=O)CNC(=O)c1ccc(Cl)cc1Cl	ZINC000009711943	555434941	/nfs/dbraw/zinc/43/49/41/555434941.db2.gz	QEWWBONSSADHJJ-UHFFFAOYSA-N	0	0	474.797	3.769	50	30		JHEARN
Cc1c(NC(=NS(=O)(=O)c2ccc(F)cc2)c2ccccc2)c(=O)n(-c2ccccc2)n1C	ZINC000013545119	555489808	/nfs/dbraw/zinc/48/98/08/555489808.db2.gz	LUYQLXBOXXCJAK-UHFFFAOYSA-N	0	0	464.522	3.871	50	30		JHEARN
COc1ccc(-c2csc(C3=C(N)N(c4cccc(NC(C)=O)c4)CC3=O)n2)cc1OC	ZINC000013552926	555492997	/nfs/dbraw/zinc/49/29/97/555492997.db2.gz	WYNVMHKAKZBVIL-UHFFFAOYSA-N	0	0	450.520	3.502	50	30		JHEARN
COc1ccc2c(CCN3C(=O)[C@](NC(C)=O)(C(F)(F)F)C4=C3CC(C)(C)CC4=O)c[nH]c2c1	ZINC000013554602	555493470	/nfs/dbraw/zinc/49/34/70/555493470.db2.gz	KIXTXWBSQHWJEA-QHCPKHFHSA-N	0	0	477.483	3.642	50	30		JHEARN
O=C(C1=C(O)C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1	ZINC000013570629	555508859	/nfs/dbraw/zinc/50/88/59/555508859.db2.gz	QCFNGYMAVUOMCS-AEFFLSMTSA-N	0	0	466.342	3.759	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2OC)cc1OC	ZINC000013571599	555509913	/nfs/dbraw/zinc/50/99/13/555509913.db2.gz	QKDMSMPNIAWWHF-OAQYLSRUSA-N	0	0	450.447	3.792	50	30		JHEARN
COc1cccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCn2ccnc2)c1	ZINC000013733903	555605131	/nfs/dbraw/zinc/60/51/31/555605131.db2.gz	KBKUMCZOSQYKST-IBGZPJMESA-N	0	0	452.536	3.634	50	30		JHEARN
CC1(C)CC2=C(C(=O)C1)[C@](NC(=O)c1ccc(F)cc1)(C(F)(F)F)C(=O)N2C[C@@H]1CCCO1	ZINC000020069852	555627025	/nfs/dbraw/zinc/62/70/25/555627025.db2.gz	QWZIZBBIKPEFCG-OYHNWAKOSA-N	0	0	468.447	3.521	50	30		JHEARN
CCOC(=O)C1CCN([C@@H](C(=O)NC2CCCCC2)c2cc3c(cc2[N+](=O)[O-])OCO3)CC1	ZINC000020108462	555643407	/nfs/dbraw/zinc/64/34/07/555643407.db2.gz	RBNGDTXOUVKRPL-OAQYLSRUSA-N	0	0	461.515	3.929	50	30		JHEARN
CCOC(=O)c1ccc(NC(=O)COc2c(Br)cc(/C=N/O)cc2OCC)cc1	ZINC000013915448	555647010	/nfs/dbraw/zinc/64/70/10/555647010.db2.gz	BNDYTVYZBRUXPP-SSDVNMTOSA-N	0	0	465.300	3.850	50	30		JHEARN
COc1cccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN2CCOCC2)c1	ZINC000020132440	555657005	/nfs/dbraw/zinc/65/70/05/555657005.db2.gz	LUJBINAWIPTVCG-DEOSSOPVSA-N	0	0	476.529	3.742	50	30		JHEARN
C/C(=N\NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1cccc(NC(=O)c2ccccc2F)c1	ZINC000020159758	555676590	/nfs/dbraw/zinc/67/65/90/555676590.db2.gz	GQLSANZMUCEANN-ZVHZXABRSA-N	0	0	456.455	3.689	50	30		JHEARN
Cc1c(C)n(C2CCCCC2)c(NC(=O)CN(C)Cc2nc3ccsc3c(=O)[nH]2)c1C#N	ZINC000014111343	555690670	/nfs/dbraw/zinc/69/06/70/555690670.db2.gz	NCKXHIXPDNISNB-UHFFFAOYSA-N	0	0	452.584	3.850	50	30		JHEARN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(N(C)C)cc1	ZINC000020190578	555691739	/nfs/dbraw/zinc/69/17/39/555691739.db2.gz	UYSUSEWPZPDVEL-GNSUPJDDSA-N	0	0	486.634	3.662	50	30		JHEARN
CCCOc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	ZINC000020227681	555718011	/nfs/dbraw/zinc/71/80/11/555718011.db2.gz	YZCRSTHWDHEASP-DEOSSOPVSA-N	0	0	464.562	3.776	50	30		JHEARN
C=CCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	ZINC000020264476	555746544	/nfs/dbraw/zinc/74/65/44/555746544.db2.gz	VPPDDUYVRJFBER-DEOSSOPVSA-N	0	0	480.536	3.691	50	30		JHEARN
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	ZINC000020265050	555747330	/nfs/dbraw/zinc/74/73/30/555747330.db2.gz	GJUBDXXISCFBGB-XMMPIXPASA-N	0	0	498.576	3.686	50	30		JHEARN
CCOc1ccc([C@H]2C(C(=O)c3cc(Cl)ccc3[O-])=C(O)C(=O)N2CCC[NH+](C)C)cc1	ZINC000020308957	555765408	/nfs/dbraw/zinc/76/54/08/555765408.db2.gz	CVTINSVBHVMUEM-NRFANRHFSA-N	0	0	458.942	3.974	50	30		JHEARN
CC[NH+](CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2[O-])[C@H]1c1cccc(Cl)c1	ZINC000020310161	555768143	/nfs/dbraw/zinc/76/81/43/555768143.db2.gz	KATBEDDQQOYURJ-OAQYLSRUSA-N	0	0	458.942	3.974	50	30		JHEARN
N#CCCN1CCN(C2=NC(=O)/C(=C\c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)S2)CC1	ZINC000020328451	555774214	/nfs/dbraw/zinc/77/42/14/555774214.db2.gz	RKTWEUULCFYWBO-CJLVFECKSA-N	0	0	477.546	3.675	50	30		JHEARN
N#Cc1ccccc1S(=O)(=O)N1CCN(c2cc(Cl)c(C(F)(F)F)cc2[N+](=O)[O-])CC1	ZINC000015171077	555881709	/nfs/dbraw/zinc/88/17/09/555881709.db2.gz	USXPHIRQLAZVNO-UHFFFAOYSA-N	0	0	474.848	3.650	50	30		JHEARN
COc1ccc(/C(C)=N/OCc2nc3c4cnn(-c5ccc(C)cc5)c4ncn3n2)cc1OC	ZINC000012528870	555997796	/nfs/dbraw/zinc/99/77/96/555997796.db2.gz	FDURHJVADBAVOW-MUFRIFMGSA-N	0	0	457.494	3.730	50	30		JHEARN
C=CCn1c(C)nnc1S[C@@H](C)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1	ZINC000012537401	556010589	/nfs/dbraw/zinc/01/05/89/556010589.db2.gz	DBSXPSWIUHYPCH-ZDUSSCGKSA-N	0	0	455.506	3.747	50	30		JHEARN
C=CCn1c(Cc2csc(NC(=O)[C@@H]3CC(=O)N(c4ccc5c(c4)CCC5)C3)n2)n[nH]c1=S	ZINC000023111456	556010912	/nfs/dbraw/zinc/01/09/12/556010912.db2.gz	DUMYACSLBFXUPM-MRXNPFEDSA-N	0	0	480.619	3.654	50	30		JHEARN
Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1	ZINC000012557158	556044626	/nfs/dbraw/zinc/04/46/26/556044626.db2.gz	JHTMFFLNFDCIIL-UHFFFAOYSA-N	0	0	463.625	3.872	50	30		JHEARN
CCOC(=O)c1nc2cc(Cl)c(Cl)cc2nc1N1CCN(C(=O)c2cccc(C#N)c2)CC1	ZINC000023450598	556065407	/nfs/dbraw/zinc/06/54/07/556065407.db2.gz	SKKQGRDFSUSBHI-UHFFFAOYSA-N	0	0	484.343	3.947	50	30		JHEARN
N#CCCNS(=O)(=O)c1cccc(C(=O)N2CCc3sccc3[C@@H]2c2cccs2)c1	ZINC000012766150	556109575	/nfs/dbraw/zinc/10/95/75/556109575.db2.gz	JXEADDSNQYLXTR-HXUWFJFHSA-N	0	0	457.602	3.789	50	30		JHEARN
C=CCn1c(S[C@@H](C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nc2cc(Cl)ccc2c1=O	ZINC000012778954	556111206	/nfs/dbraw/zinc/11/12/06/556111206.db2.gz	RSHXDTDZPKDOPV-NSHDSACASA-N	0	0	455.927	3.525	50	30		JHEARN
C=CCc1ccc(OC[C@@H](O)CN2C(=O)N[C@@](CC)(c3cccc(Cl)c3)C2=O)c(OC)c1	ZINC000012799747	556114250	/nfs/dbraw/zinc/11/42/50/556114250.db2.gz	DBLMMLOZBYAWFI-CYFREDJKSA-N	0	0	458.942	3.674	50	30		JHEARN
N#Cc1ccc(CSc2ccccc2C(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)cc1	ZINC000024774771	556154550	/nfs/dbraw/zinc/15/45/50/556154550.db2.gz	VAFIYXOHIKPYCB-RUZDIDTESA-N	0	0	499.592	3.975	50	30		JHEARN
N#Cc1ccc(-c2ccc(OCCOc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)cc1	ZINC000024952624	556165099	/nfs/dbraw/zinc/16/50/99/556165099.db2.gz	RDOXDLWMWCAIGT-UHFFFAOYSA-N	0	0	464.543	3.704	50	30		JHEARN
CCOC(=O)c1c(NC(=O)CN2CCN(c3cc(C#N)ccn3)CC2)sc(C)c1-c1ccccc1	ZINC000025047077	556174014	/nfs/dbraw/zinc/17/40/14/556174014.db2.gz	ITTHXKHVXJTLCY-UHFFFAOYSA-N	0	0	489.601	3.928	50	30		JHEARN
COc1ccc2[nH]cc(CCNC(c3ccc(Cl)cc3)=C3C(=O)N(C)C(=O)N(C)C3=O)c2c1	ZINC000016957044	556187939	/nfs/dbraw/zinc/18/79/39/556187939.db2.gz	RWDUUSFKLWHNKT-QLYXXIJNSA-N	0	0	466.925	3.528	50	30		JHEARN
Cc1cccc(NC(=O)C(=CC(=O)C=Cc2ccc(Cl)cc2Cl)NNC(=S)NN)c1C	ZINC000025586113	556226708	/nfs/dbraw/zinc/22/67/08/556226708.db2.gz	SPCCQSHSQQXPTD-NEELIXFNSA-N	0	0	478.405	3.915	50	30		JHEARN
C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3SCCC#N)cc2)C[C@H](C)O1	ZINC000017247255	556247164	/nfs/dbraw/zinc/24/71/64/556247164.db2.gz	AETBXCMPROADPX-CALCHBBNSA-N	0	0	459.593	3.743	50	30		JHEARN
N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)NCCc2ccc(F)cc2)c1	ZINC000013055962	556250729	/nfs/dbraw/zinc/25/07/29/556250729.db2.gz	ZHECUSOVTJYJOQ-UHFFFAOYSA-N	0	0	491.544	3.944	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(O)c(OC)c2)cc1F	ZINC000026779538	556261791	/nfs/dbraw/zinc/26/17/91/556261791.db2.gz	NBTGGQXAOVYIJJ-NRFANRHFSA-N	0	0	453.422	3.920	50	30		JHEARN
C[C@@H]1CN(c2oc(/C=C3/SC(=S)N(CCc4ccccc4)C3=O)nc2C#N)C[C@H](C)O1	ZINC000027022925	556271651	/nfs/dbraw/zinc/27/16/51/556271651.db2.gz	YPVFASATRXVERZ-UQKABBFDSA-N	0	0	454.577	3.604	50	30		JHEARN
COc1cc([C@@H]2c3c(=O)[nH][nH]c3NC3=C2C(=O)CC(C)(C)C3)cc(I)c1O	ZINC000018195829	556302667	/nfs/dbraw/zinc/30/26/67/556302667.db2.gz	ADOFXDQXNJOYDY-ZDUSSCGKSA-N	0	0	481.290	3.635	50	30		JHEARN
COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@@H]3c3ccc(Cl)cc3)C2)cc1OC	ZINC000018196989	556303777	/nfs/dbraw/zinc/30/37/77/556303777.db2.gz	AQFDESNXCRDLET-LHSJRXKWSA-N	0	0	451.914	3.947	50	30		JHEARN
COc1cc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccccc3[N+](=O)[O-])C2)cc(OC)c1OC	ZINC000018198233	556305204	/nfs/dbraw/zinc/30/52/04/556305204.db2.gz	NZUGWOAZITVTLX-XMHCIUCPSA-N	0	0	477.477	3.628	50	30		JHEARN
CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)Cn1cc([N+](=O)[O-])cc(C#N)c1=O	ZINC000019198897	556333506	/nfs/dbraw/zinc/33/35/06/556333506.db2.gz	XUYBYNHXOXVBPE-UHFFFAOYSA-N	0	0	486.893	3.825	50	30		JHEARN
COc1cc(NC(=O)COC(=O)c2ccccc2NC=CC(=O)C(F)(F)F)cc(OC)c1OC	ZINC000028787769	556341131	/nfs/dbraw/zinc/34/11/31/556341131.db2.gz	PPZZLHGOLNOBLN-CMDGGOBGSA-N	0	0	482.411	3.565	50	30		JHEARN
CCOC(=O)c1c2cc(O)c(Br)cc2n(-c2ccccc2)c1CN1CCN(CC#N)CC1	ZINC000019371069	556346830	/nfs/dbraw/zinc/34/68/30/556346830.db2.gz	OLGQPIYPTODGCW-UHFFFAOYSA-N	0	0	497.393	3.916	50	30		JHEARN
CN(CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1)S(=O)(=O)c1ccccc1C#N	ZINC000029508750	556352555	/nfs/dbraw/zinc/35/25/55/556352555.db2.gz	HNEFXAMIMIIULB-UHFFFAOYSA-N	0	0	480.512	3.827	50	30		JHEARN
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C(F)(F)F)cc1	ZINC000019727418	556362248	/nfs/dbraw/zinc/36/22/48/556362248.db2.gz	YZILFXWJJAFNOW-CYFNAFFESA-N	0	0	495.494	3.898	50	30		JHEARN
Cc1cc(C(=O)CCC(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)c(C)s1	ZINC000031796812	556404764	/nfs/dbraw/zinc/40/47/64/556404764.db2.gz	LPEOGJZAFVNMNY-UHFFFAOYSA-N	0	0	453.543	3.856	50	30		JHEARN
C=CCn1c(=O)/c(=C2/Sc3ccccc3N2C)s/c1=C1/C(=O)N(c2ccc(Cl)cc2)N=C1C	ZINC000032609482	556450410	/nfs/dbraw/zinc/45/04/10/556450410.db2.gz	XAGMZRBSLDWBRG-CBAIGBLSSA-N	0	0	495.029	3.630	50	30		JHEARN
C[C@H](NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)NCCSCc1ccccc1C#N	ZINC000032736780	556478195	/nfs/dbraw/zinc/47/81/95/556478195.db2.gz	LQJZZMHPJYXWBJ-ZDUSSCGKSA-N	0	0	472.419	3.581	50	30		JHEARN
Cc1oc(NC(=O)COC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)c(C#N)c1C	ZINC000032879288	556520537	/nfs/dbraw/zinc/52/05/37/556520537.db2.gz	JHYNURYOFFOHBG-UHFFFAOYSA-N	0	0	481.530	3.981	50	30		JHEARN
CCCCCCCn1c(=O)c2c(nc3n2CCN3c2ccc(Br)cc2)n(C)c1=O	ZINC000053368334	569589194	/nfs/dbraw/zinc/58/91/94/569589194.db2.gz	WXGSVGLZKXINTD-UHFFFAOYSA-N	0	0	460.376	3.781	50	30		JHEARN
C[C@@H](Oc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	ZINC000008705247	569594004	/nfs/dbraw/zinc/59/40/04/569594004.db2.gz	WVBSPVNWPNBWEL-LJQANCHMSA-N	0	0	491.569	3.652	50	30		JHEARN
C=CCOC(=O)c1c(C)n(S(=O)(=O)CCCC)c2ccc(NS(=O)(=O)CCCC)cc21	ZINC000008715476	569596456	/nfs/dbraw/zinc/59/64/56/569596456.db2.gz	JELFLHWBDCEDLN-UHFFFAOYSA-N	0	0	470.613	3.812	50	30		JHEARN
Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccc2c(c1)OCO2)Nc1cccc(Br)c1	ZINC000032972457	569604245	/nfs/dbraw/zinc/60/42/45/569604245.db2.gz	FHTSTHLXLAESFJ-UHFFFAOYSA-N	0	0	484.354	3.926	50	30		JHEARN
CCOC(=O)c1ccc(NC(=NC(=O)c2cccc(F)c2)NCc2c(C)nn(C)c2C)cc1	ZINC000032972587	569604326	/nfs/dbraw/zinc/60/43/26/569604326.db2.gz	FRKFTGARLOPRGT-UHFFFAOYSA-N	0	0	451.502	3.751	50	30		JHEARN
CCCn1cc(CNC(=NC(=O)c2ccc(NC(C)=O)cc2)Nc2ccccc2OC)c(C)n1	ZINC000032972961	569604586	/nfs/dbraw/zinc/60/45/86/569604586.db2.gz	OPEHPDKLMUMXND-UHFFFAOYSA-N	0	0	462.554	3.967	50	30		JHEARN
C=CCn1c2ccccc2n(Cc2ccc(C(=O)NC[C@H](C)c3ccccc3)cc2)c(=O)c1=O	ZINC000032977970	569606538	/nfs/dbraw/zinc/60/65/38/569606538.db2.gz	AFHDGBUNTRHGFU-FQEVSTJZSA-N	0	0	453.542	3.931	50	30		JHEARN
CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C(O)C3CC3)[C@H]2c2cc(OC)c3c(c2)OCCO3)cc1	ZINC000062621083	569613501	/nfs/dbraw/zinc/61/35/01/569613501.db2.gz	ZZYAAOLSSGDOGV-OAQYLSRUSA-N	0	0	479.485	3.522	50	30		JHEARN
C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CC(=O)N[C@@H](C)CCc2ccccc2)c1C	ZINC000064813594	569632056	/nfs/dbraw/zinc/63/20/56/569632056.db2.gz	QXSUWKISRJZSFB-IBGZPJMESA-N	0	0	455.562	3.732	50	30		JHEARN
C=CCN(CC=C)C(=O)Cc1c(C)n(Cc2ccccc2)c2nc(-c3ccccc3)nn2c1=O	ZINC000064813714	569632080	/nfs/dbraw/zinc/63/20/80/569632080.db2.gz	AERBINPXZWEQBL-UHFFFAOYSA-N	0	0	453.546	3.658	50	30		JHEARN
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000033834409	569636049	/nfs/dbraw/zinc/63/60/49/569636049.db2.gz	SCCHKZZHAYOHRT-NGVQZCTJSA-N	0	0	456.495	3.550	50	30		JHEARN
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Cl)cc1	ZINC000034701995	569649161	/nfs/dbraw/zinc/64/91/61/569649161.db2.gz	PKMNGALEPPSPIT-CFSSXQINSA-N	0	0	461.942	3.533	50	30		JHEARN
C=CCNC(=O)N1CCCN(c2nc3cc(Cl)ccc3c3nnc(-c4ccco4)n32)CC1	ZINC000034707599	569649890	/nfs/dbraw/zinc/64/98/90/569649890.db2.gz	KZRMHTHJIQBMOG-UHFFFAOYSA-N	0	0	451.918	3.599	50	30		JHEARN
CCCc1[n-]n(-c2ccc(F)cc2)c(=O)c1C1=C([n+]2ccccc2)C(=O)N(c2ccccc2)C1=O	ZINC000034746683	569655726	/nfs/dbraw/zinc/65/57/26/569655726.db2.gz	NKOISDZEMQTIIO-UHFFFAOYSA-O	0	0	469.496	3.899	50	30		JHEARN
C=CCNC(=O)[C@@H](CC(C)C)N1CC2=C(C1=O)[C@H](c1ccccc1C(F)(F)F)NC(=O)N2CC	ZINC000034791478	569660355	/nfs/dbraw/zinc/66/03/55/569660355.db2.gz	XXOPWDJMIWEDLW-XLIONFOSSA-N	0	0	478.515	3.605	50	30		JHEARN
C=CCn1c(=O)c2sc(N3CCCCC3)nc2nc1SCC(=O)NCc1ccc(F)cc1	ZINC000065320166	569674555	/nfs/dbraw/zinc/67/45/55/569674555.db2.gz	XYSCEZFGWDQEQB-UHFFFAOYSA-N	0	0	473.599	3.577	50	30		JHEARN
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1OCC	ZINC000035087360	569674562	/nfs/dbraw/zinc/67/45/62/569674562.db2.gz	JPBKBUYEWHMOOJ-VZPUWSDOSA-N	0	0	485.577	3.668	50	30		JHEARN
O=C(N[C@@H](Cc1ccccc1)C(=O)ON1C(=O)CCC1=O)OCC1c2ccccc2-c2ccccc21	ZINC000071788081	569698297	/nfs/dbraw/zinc/69/82/97/569698297.db2.gz	VLXHZQQUTCVLGU-DEOSSOPVSA-N	0	0	484.508	3.744	50	30		JHEARN
C#CCNS(=O)(=O)c1cccc(C(=O)Nc2ccc3[nH]c(-c4cc(F)ccc4F)nc3c2)c1	ZINC000071938786	569699269	/nfs/dbraw/zinc/69/92/69/569699269.db2.gz	IBVWRVSTOUTQBN-UHFFFAOYSA-N	0	0	466.469	3.672	50	30		JHEARN
C#CCOc1ccc([C@@H]2CC(=O)Nc3nc(SCc4cccc(C)c4)[nH]c(=O)c32)cc1OC	ZINC000086057115	569717158	/nfs/dbraw/zinc/71/71/58/569717158.db2.gz	QYICCHVWMHFYON-SFHVURJKSA-N	0	0	461.543	3.865	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccncc2)cc1Cl	ZINC000095006830	569721514	/nfs/dbraw/zinc/72/15/14/569721514.db2.gz	VBRUNNWDFLQBQD-FQEVSTJZSA-N	0	0	452.898	3.609	50	30		JHEARN
CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)Cc1cc(=O)n2c3ccccc3[nH]c2c1C#N	ZINC000095349813	569722414	/nfs/dbraw/zinc/72/24/14/569722414.db2.gz	AJNNHPDKSHZVAB-KRWDZBQOSA-N	0	0	469.423	3.693	50	30		JHEARN
COc1ccccc1OCCN1c2ccccc2[C@@](O)(CC(=O)C=Cc2ccc3c(c2)OCO3)C1=O	ZINC000097414876	569744957	/nfs/dbraw/zinc/74/49/57/569744957.db2.gz	RYRZVQJLCJYBPE-KUKSINHOSA-N	0	0	487.508	3.710	50	30		JHEARN
CCCc1nc(N2CCN(CC(=O)N[C@H](C)Cc3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2	ZINC000097513864	569745367	/nfs/dbraw/zinc/74/53/67/569745367.db2.gz	BYCHIQZVRIVGJC-OAQYLSRUSA-N	0	0	489.664	3.626	50	30		JHEARN
N#Cc1c2c(sc1NC(=O)COC(=O)/C(=C\c1ccco1)n1nnnc1-c1ccccc1)CCC2	ZINC000097654838	569745620	/nfs/dbraw/zinc/74/56/20/569745620.db2.gz	CZJBEZFIQHBTOR-XDHOZWIPSA-N	0	0	486.513	3.535	50	30		JHEARN
COc1ccc(CC(=O)N[C@H](N=C(NC#N)Nc2cccc3ncccc32)C(C)(C)C)cc1OC	ZINC000100060639	569752210	/nfs/dbraw/zinc/75/22/10/569752210.db2.gz	PUHSRMSFDASMAE-XMMPIXPASA-N	0	0	474.565	3.822	50	30	in-vivo	JHEARN
Cc1ccc(C2CC(=O)C(=CNCCN3CCN(C(=S)Nc4ccc(F)cc4)CC3)C(=O)C2)cc1	ZINC000100424843	569760054	/nfs/dbraw/zinc/76/00/54/569760054.db2.gz	QEDQDFVRCNMASO-UHFFFAOYSA-N	0	0	494.636	3.638	50	30		JHEARN
C#CCOC[C@@H](O)CN(CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F	ZINC000036346005	569768909	/nfs/dbraw/zinc/76/89/09/569768909.db2.gz	UIQRRSRSNQOJRM-QFIPXVFZSA-N	0	0	467.541	3.571	50	30		JHEARN
C=CCn1c2ccc(C(=O)OCC)cc2s/c1=N\C(=O)c1cc(OC)c(OC)c(OC)c1	ZINC000100874095	569773450	/nfs/dbraw/zinc/77/34/50/569773450.db2.gz	XHCZTDFGUQXRCS-VHXPQNKSSA-N	0	0	456.520	3.832	50	30		JHEARN
C#CCn1c2ccc(Cl)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1	ZINC000100875213	569773549	/nfs/dbraw/zinc/77/35/49/569773549.db2.gz	BEHXVPWTYXVURB-LNVKXUELSA-N	0	0	461.996	3.761	50	30		JHEARN
C=CCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCc3ccccc3C2)SC1=S	ZINC000036585249	569776928	/nfs/dbraw/zinc/77/69/28/569776928.db2.gz	DAAKHPZIMKIPJQ-XMHGGMMESA-N	0	0	460.584	3.644	50	30		JHEARN
CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)N1CCN(c3ncc(C(F)(F)F)cc3Cl)CC1)/C(=N\O)C2	ZINC000100947234	569777604	/nfs/dbraw/zinc/77/76/04/569777604.db2.gz	UEXQYFZZCQJFAT-HJADTYJRSA-N	0	0	494.967	3.862	50	30		JHEARN
O=C(c1cccs1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Br)cc1	ZINC000101072290	569781443	/nfs/dbraw/zinc/78/14/43/569781443.db2.gz	IWYAFGIEGIPRFC-WOOAAIBNSA-N	0	0	491.407	3.655	50	30		JHEARN
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)[C@H](C(=O)C=Cc1ccccc1)[C@H]1OC(=O)c2ccccc21	ZINC000101078155	569781656	/nfs/dbraw/zinc/78/16/56/569781656.db2.gz	NADTWEFFTYQYFR-BMFOQWITSA-N	0	0	495.447	3.784	50	30		JHEARN
O=C(c1ccco1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccc(Br)c1	ZINC000101101153	569782831	/nfs/dbraw/zinc/78/28/31/569782831.db2.gz	NCAKETLXUASTAZ-GHNGSUTGSA-N	0	0	456.296	3.751	50	30		JHEARN
C=CCOC(=O)C1=C(C)Nc2nc(SCC(C)C)[nH]c(=O)c2[C@H]1c1ccc(C(=O)OC)cc1	ZINC000101238395	569787831	/nfs/dbraw/zinc/78/78/31/569787831.db2.gz	ZXOUFTABZAINEX-SFHVURJKSA-N	0	0	469.563	3.865	50	30		JHEARN
N#Cc1c2c(sc1N1C(=O)[C@@H]3[C@@H]4C[C@@H]([C@H]5ON=C(c6cccc([N+](=O)[O-])c6)[C@@H]45)[C@@H]3C1=O)CCCC2	ZINC000101293974	569789943	/nfs/dbraw/zinc/78/99/43/569789943.db2.gz	BOGPDTNBBYAQKN-KXYKCTRLSA-N	0	0	488.525	3.581	50	30		JHEARN
CCn1cc([C@H]2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)CCC3)c(C)n1	ZINC000101528314	569801413	/nfs/dbraw/zinc/80/14/13/569801413.db2.gz	WMSVCIYUKGQLET-FQEVSTJZSA-N	0	0	470.371	3.976	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCOCC3)N2[C@H]1c1ccc(C)cc1C	ZINC000101716188	569803390	/nfs/dbraw/zinc/80/33/90/569803390.db2.gz	RDCSFTOSBMEFLD-QHCPKHFHSA-N	0	0	467.591	3.856	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nc2nc(N3CCCCC3)sc2c1=O	ZINC000038654630	569805936	/nfs/dbraw/zinc/80/59/36/569805936.db2.gz	BTYZBDKBYDWGTM-UHFFFAOYSA-N	0	0	499.618	3.547	50	30		JHEARN
COc1cc2ncc(C#N)c(N3CCC(C(=O)N4CCc5ccccc5C4)CC3)c2cc1OC	ZINC000038655006	569806061	/nfs/dbraw/zinc/80/60/61/569806061.db2.gz	WKBFUZXOHMIXGB-UHFFFAOYSA-N	0	0	456.546	3.925	50	30		JHEARN
Cc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000102169806	569810634	/nfs/dbraw/zinc/81/06/34/569810634.db2.gz	PHVQPQAILLPVGM-NPJIAGGLSA-N	0	0	478.589	3.784	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC	ZINC000102862713	569825146	/nfs/dbraw/zinc/82/51/46/569825146.db2.gz	ABMFIEXVKIWYSV-ZHHPLPSFSA-N	0	0	461.518	3.802	50	30		JHEARN
COc1ccc(Cl)cc1NC(=NCc1ccncc1)NC(=O)c1cc(OC)c(OC)c(OC)c1	ZINC000045940208	569840384	/nfs/dbraw/zinc/84/03/84/569840384.db2.gz	ZWFNLXAQRWEYAJ-UHFFFAOYSA-N	0	0	484.940	3.977	50	30		JHEARN
CC(=O)Nc1cc(C(=O)N=C(NCc2cccnc2)Nc2ccc3c(c2)OCCO3)ccc1C	ZINC000046128481	569844853	/nfs/dbraw/zinc/84/48/53/569844853.db2.gz	LYJGXCCQYRBIBQ-UHFFFAOYSA-N	0	0	459.506	3.518	50	30		JHEARN
CNS(=O)(=O)c1ccc(-c2ccc(/C=C/C(=O)c3ccc(N4CCOCC4)cc3)o2)cc1	ZINC000048368684	569845995	/nfs/dbraw/zinc/84/59/95/569845995.db2.gz	JBFQIOIQNJFSKT-XYOKQWHBSA-N	0	0	452.532	3.587	50	30		JHEARN
Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)cc1	ZINC000049597308	569849536	/nfs/dbraw/zinc/84/95/36/569849536.db2.gz	DQQUPYHZDIQPRU-IBGZPJMESA-N	0	0	499.643	3.802	50	30		JHEARN
C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1OC)C[C@H](O)COC(C)C	ZINC000105004221	569849715	/nfs/dbraw/zinc/84/97/15/569849715.db2.gz	DOOKHELTXYJTCM-RBBKRZOGSA-N	0	0	488.650	3.535	50	30		JHEARN
C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C(C)C)cc1)C[C@@H](O)COC	ZINC000169677840	569868980	/nfs/dbraw/zinc/86/89/80/569868980.db2.gz	OUCKCYMDPBWTIX-QPPBQGQZSA-N	0	0	472.651	3.872	50	30		JHEARN
C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)C[C@@H](O)COC(C)C	ZINC000169680158	569870191	/nfs/dbraw/zinc/87/01/91/569870191.db2.gz	CQAYQWHJKFKGMT-QPPBQGQZSA-N	0	0	472.651	3.835	50	30		JHEARN
C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C[C@@H](O)COC(C)C	ZINC000169680385	569870427	/nfs/dbraw/zinc/87/04/27/569870427.db2.gz	HWMZBTBNHYVFDS-NFBKMPQASA-N	0	0	476.614	3.666	50	30		JHEARN
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1coc2ccccc2c1=O	ZINC000169693365	569871410	/nfs/dbraw/zinc/87/14/10/569871410.db2.gz	VCPCJKKYEPENLL-CDAWJECPSA-N	0	0	479.529	3.748	50	30		JHEARN
CC(C)c1c(C#N)c(N)nc(S[C@@H]2CC(=O)N(c3ccc(OC(F)(F)F)cc3)C2=O)c1C#N	ZINC000215696587	569877435	/nfs/dbraw/zinc/87/74/35/569877435.db2.gz	YAQNUIQBGFPDHO-OAHLLOKOSA-N	0	0	475.452	3.853	50	30		JHEARN
NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1CCn1c(CO)nc2ccccc21	ZINC000218267295	569883182	/nfs/dbraw/zinc/88/31/82/569883182.db2.gz	PEMKOBRSUZHIGL-UHFFFAOYSA-N	0	0	465.966	3.518	50	30		JHEARN
C=CCC[C@H](O)CN(CCOC)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1	ZINC000245279148	570061280	/nfs/dbraw/zinc/06/12/80/570061280.db2.gz	FJUJCHPENAQJOB-GBXCKJPGSA-N	0	0	488.650	3.537	50	30		JHEARN
COCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)c1=NC(=O)/C=C/c1ccc(Cl)cc1	ZINC000252591314	570084061	/nfs/dbraw/zinc/08/40/61/570084061.db2.gz	AZFAPZOKWQLRPN-LRMUDBEMSA-N	0	0	487.947	3.660	50	30		JHEARN
COc1ccc(N2C(=O)C[C@H](SC(=N)NN=C(C)C=Cc3ccc(N(C)C)cc3)C2=O)cc1	ZINC000252609828	570085977	/nfs/dbraw/zinc/08/59/77/570085977.db2.gz	HVPJMPGVPQDOKI-SQCSAPHISA-N	0	0	465.579	3.740	50	30		JHEARN
Cc1ccc(OS(=O)(=O)c2ccc(Br)cc2)c(C=NN=C2NC(=O)C(C)(C)S2)c1	ZINC000252615853	570086496	/nfs/dbraw/zinc/08/64/96/570086496.db2.gz	JWDWMYCJJVIYRE-UHFFFAOYSA-N	0	0	496.408	3.857	50	30		JHEARN
CCOC(=O)c1nn(-c2ccccc2)c(=NC(N=Nc2ccccc2)C(=O)OCC)n1-c1ccccc1	ZINC000252629876	570089194	/nfs/dbraw/zinc/08/91/94/570089194.db2.gz	UPGHRTLFELNYMF-UHFFFAOYSA-N	0	0	498.543	3.729	50	30		JHEARN
COCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)c1=NC(=O)c1ccc(C(C)(C)C)cc1	ZINC000252666522	570091035	/nfs/dbraw/zinc/09/10/35/570091035.db2.gz	BTNHBHOWZJETTQ-UHFFFAOYSA-N	0	0	483.572	3.904	50	30		JHEARN
COc1ccc(C=c2sc3n(c2=O)[C@H](c2ccccc2OC)C(C(C)=O)=C(C)N=3)c2ccccc12	ZINC000252667391	570091132	/nfs/dbraw/zinc/09/11/32/570091132.db2.gz	CYTCYAFMFFPTSB-AREMUKBSSA-N	0	0	484.577	3.995	50	30		JHEARN
CC(C)OCCCn1c2nc3ccccn3c(=O)c2cc(C#N)c1=NC(=O)c1ccccc1Cl	ZINC000252670555	570092047	/nfs/dbraw/zinc/09/20/47/570092047.db2.gz	KYZHQLXVNNIXNA-UHFFFAOYSA-N	0	0	475.936	3.730	50	30		JHEARN
COc1cc(Br)c(C(=O)[C@@H]2O[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC	ZINC000253470703	570099035	/nfs/dbraw/zinc/09/90/35/570099035.db2.gz	AIDLVTHEDABKBU-ICSRJNTNSA-N	0	0	453.285	3.815	50	30		JHEARN
COc1ccc([C@@H]2O[C@@H]2C(=O)c2cc(OC)c(OC)c(OC)c2Br)cc1OC	ZINC000253471707	570099419	/nfs/dbraw/zinc/09/94/19/570099419.db2.gz	XSOKVZSNRIPFHE-FXAWDEMLSA-N	0	0	453.285	3.815	50	30		JHEARN
CCN(CC)C(=O)c1sc2c(c1C)c(=O)n(-c1ccccc1)c(=O)n2Cc1ccccc1C#N	ZINC000002957085	194180277	/nfs/dbraw/zinc/18/02/77/194180277.db2.gz	WQNBZKSCLRBQSG-UHFFFAOYSA-N	0	0	472.570	3.924	50	30		JHEARN
CCOC(=O)c1sc(N2C(=O)c3cc([N+](=O)[O-])cc4cc([N+](=O)[O-])cc(c43)C2=O)c(C#N)c1C	ZINC000003044934	194216406	/nfs/dbraw/zinc/21/64/06/194216406.db2.gz	RJJAULPXOGPDHL-UHFFFAOYSA-N	0	0	480.414	3.875	50	30		JHEARN
Cc1ccccc1NC(=S)N/N=C1/c2ccccc2N(CN2CCN(c3ccccc3)CC2)C1=O	ZINC000003048168	194217897	/nfs/dbraw/zinc/21/78/97/194217897.db2.gz	DCRSCPFAPBCCGC-GNVQSUKOSA-N	0	0	484.629	3.812	50	30		JHEARN
C=CCNC(=O)CSc1nnc(-c2ccccc2Cl)n1-c1c(C)n(C)n(-c2ccccc2)c1=O	ZINC000003295934	194270399	/nfs/dbraw/zinc/27/03/99/194270399.db2.gz	RAJWGIMFQFPSGL-UHFFFAOYSA-N	0	0	495.008	3.780	50	30		JHEARN
C=CCNC(=O)COC(=O)c1cc(S(=O)(=O)N(CC=C)c2ccc(Cl)cc2)ccc1Cl	ZINC000003319284	194280259	/nfs/dbraw/zinc/28/02/59/194280259.db2.gz	MGHPEWAUBNMBIL-UHFFFAOYSA-N	0	0	483.373	3.834	50	30		JHEARN
CC(C)[C@](C)(C#N)NC(=O)CSc1nc2ccc(Br)cc2c(=O)n1Cc1ccco1	ZINC000003374216	194306941	/nfs/dbraw/zinc/30/69/41/194306941.db2.gz	NLKJHRAKFMMSCF-NRFANRHFSA-N	0	0	489.395	3.947	50	30		JHEARN
CCOc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4ccccc4C#N)cc3C2=O)cc1	ZINC000003363481	194301759	/nfs/dbraw/zinc/30/17/59/194301759.db2.gz	SBXAQIQFUZMNEO-UHFFFAOYSA-N	0	0	469.453	3.553	50	30		JHEARN
CNC(=O)c1c(C)nc(SCC(=O)Nc2cc(OC)c(OC)c(OC)c2)c(C#N)c1-c1ccco1	ZINC000003423511	194319319	/nfs/dbraw/zinc/31/93/19/194319319.db2.gz	IOPZPXKVPHWFPB-UHFFFAOYSA-N	0	0	496.545	3.638	50	30		JHEARN
C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)O[C@@H]2CCOC2=O)c1	ZINC000003430762	194321900	/nfs/dbraw/zinc/32/19/00/194321900.db2.gz	HMBLBBWRXSHFNY-GOSISDBHSA-N	0	0	469.437	3.559	50	30		JHEARN
Cc1ccc(C)c(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)O[C@H](C)C2)c1	ZINC000004282642	194387016	/nfs/dbraw/zinc/38/70/16/194387016.db2.gz	VFZBSUCPYPGXMJ-JBYIUTFZSA-N	0	0	450.564	3.899	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1OC	ZINC000004764618	194396883	/nfs/dbraw/zinc/39/68/83/194396883.db2.gz	KULNVWVBYVBWKQ-PRPYNDMISA-N	0	0	471.550	3.659	50	30		JHEARN
CCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccccc1Br	ZINC000009210172	194597964	/nfs/dbraw/zinc/59/79/64/194597964.db2.gz	PSDYZKKXTIWQAN-NHFJDJAPSA-N	0	0	476.334	3.743	50	30		JHEARN
COc1ccc(CCN2C(=O)/C(=C\c3nc(C#N)c(N4C[C@H](C)O[C@@H](C)C4)o3)SC2=S)cc1	ZINC000009210536	194598533	/nfs/dbraw/zinc/59/85/33/194598533.db2.gz	BZCRIQGIHFITBK-KVQWEKGRSA-N	0	0	484.603	3.612	50	30		JHEARN
C[C@H]1CCc2c(C#N)c(NC(=O)c3cc(S(=O)(=O)N(C)C)ccc3N3CCCC3)sc2C1	ZINC000009218011	194603885	/nfs/dbraw/zinc/60/38/85/194603885.db2.gz	XIGRMXXWYNPMJU-HNNXBMFYSA-N	0	0	472.636	3.847	50	30		JHEARN
CCOCCCn1c2nc3ccccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccc(C(C)(C)C)cc1	ZINC000009222974	194608588	/nfs/dbraw/zinc/60/85/88/194608588.db2.gz	PXVQTPJIKPGKFE-QFMPWRQOSA-N	0	0	483.572	3.986	50	30		JHEARN
CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2cccc(C#N)c2)cc1	ZINC000009665841	194864603	/nfs/dbraw/zinc/86/46/03/194864603.db2.gz	ORFIVNURTJUUBY-UHFFFAOYSA-N	0	0	463.515	3.569	50	30		JHEARN
O=C(N=C1NC=C(c2ccccc2)C([N+](=O)[O-])=CN1c1ccc([N+](=O)[O-])cc1)c1ccccn1	ZINC000012618986	195056215	/nfs/dbraw/zinc/05/62/15/195056215.db2.gz	ZTDHWTVWYHZKIX-UHFFFAOYSA-N	0	0	456.418	3.755	50	30		JHEARN
C=CCN1C(=O)c2ccc(C(=O)Nc3ccc(C)c(S(=O)(=O)N4CCCCCC4)c3)cc2C1=O	ZINC000012698309	195090971	/nfs/dbraw/zinc/09/09/71/195090971.db2.gz	FHQGSLICULUALY-UHFFFAOYSA-N	0	0	481.574	3.594	50	30		JHEARN
COc1cc(CC(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccccc2)cc(OC)c1OC	ZINC000012822462	195150072	/nfs/dbraw/zinc/15/00/72/195150072.db2.gz	WWHCZTVDIZSWKD-UHFFFAOYSA-N	0	0	477.517	3.716	50	30		JHEARN
Cc1c(C#N)c(=O)n(C)c(N2CCCC2)c1/C=C1/SC(=S)N(Cc2ccccc2)C1=O	ZINC000012899603	195176886	/nfs/dbraw/zinc/17/68/86/195176886.db2.gz	RYWWCQLJXVOFKK-XDHOZWIPSA-N	0	0	450.589	3.567	50	30		JHEARN
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3ccc(Cl)cc3)C3CC3)CC2)cc1	ZINC000012903892	195178503	/nfs/dbraw/zinc/17/85/03/195178503.db2.gz	HZWXWADGQRHUGN-JOCHJYFZSA-N	0	0	457.983	3.880	50	30		JHEARN
Cc1cc(C)n(CC(=O)Nc2cccc(C(=O)NCc3ccc(C(F)(F)F)cc3)c2)c(=O)c1C#N	ZINC000021354306	195297183	/nfs/dbraw/zinc/29/71/83/195297183.db2.gz	DLZYZHAFDGCYED-UHFFFAOYSA-N	0	0	482.462	3.924	50	30		JHEARN
CCN(CC)S(=O)(=O)c1cccc(C(=O)N(Cc2ccc(C#N)cc2)CC(F)(F)F)c1	ZINC000059265057	195396456	/nfs/dbraw/zinc/39/64/56/195396456.db2.gz	GMMDNSXCNOLBQH-UHFFFAOYSA-N	0	0	453.486	3.793	50	30		JHEARN
COc1ccccc1[C@H]1C(C(=O)c2sc(C)nc2C)=C(O)C(=O)N1CCCn1ccnc1	ZINC000096319217	130064253	/nfs/dbraw/zinc/06/42/53/130064253.db2.gz	WAVWWXUQAKMERX-IBGZPJMESA-N	0	0	452.536	3.634	50	30		JHEARN
O=C(/C=C\c1cn(C[C@H](O)CN2CCOCC2)c2ccccc12)c1ccc(Br)cc1	ZINC000096498654	130108106	/nfs/dbraw/zinc/10/81/06/130108106.db2.gz	JUERSMYNENOUMR-PWYGHMFVSA-N	0	0	469.379	3.993	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccnc2)cc1Cl	ZINC000102524771	130177018	/nfs/dbraw/zinc/17/70/18/130177018.db2.gz	HAKPPBXQCZEERA-MRJHHRETSA-N	0	0	466.925	3.842	50	30		JHEARN
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(F)c2)c1C	ZINC000102533351	130187047	/nfs/dbraw/zinc/18/70/47/130187047.db2.gz	OATYQTHCDCANED-HFEWCJDKSA-N	0	0	477.492	3.964	50	30		JHEARN
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)cc1	ZINC000102548095	130202073	/nfs/dbraw/zinc/20/20/73/130202073.db2.gz	QDNPYXNZWTXBHJ-NXLSWJSLSA-N	0	0	485.492	3.866	50	30		JHEARN
CCOc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)ccc1O	ZINC000102558161	130207403	/nfs/dbraw/zinc/20/74/03/130207403.db2.gz	KLLYSJBNQHOMOE-LMIFWLCCSA-N	0	0	483.561	3.890	50	30		JHEARN
COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC	ZINC000102697164	130243621	/nfs/dbraw/zinc/24/36/21/130243621.db2.gz	LXHDOSVPFDOSLF-HOGKFDNTSA-N	0	0	495.507	3.560	50	30		JHEARN
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCCOC)cc1OC	ZINC000102712066	130258562	/nfs/dbraw/zinc/25/85/62/130258562.db2.gz	ZIJKWZPAXUMWGZ-AYWGPLOBSA-N	0	0	469.534	3.869	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(OC)c(OC)c2)cc1	ZINC000102725198	130269929	/nfs/dbraw/zinc/26/99/29/130269929.db2.gz	GPHBYMJLLKCRRO-JBCNATCCSA-N	0	0	450.447	3.635	50	30		JHEARN
C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(Cl)c(Cl)c1	ZINC000102726349	130270677	/nfs/dbraw/zinc/27/06/77/130270677.db2.gz	BJNUGLDWAMWZBX-YDJIHCHBSA-N	0	0	477.344	3.748	50	30		JHEARN
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccccc3F)ccc2O1	ZINC000102735356	130280171	/nfs/dbraw/zinc/28/01/71/130280171.db2.gz	MZUQLKHCLIAKBC-LEQIOXTRSA-N	0	0	461.493	3.858	50	30		JHEARN
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)cc1	ZINC000102857836	130327150	/nfs/dbraw/zinc/32/71/50/130327150.db2.gz	JZCJXFIFMDDLCD-SOIUSXPSSA-N	0	0	484.508	3.814	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@H]2c2ccc(C(C)(C)C)cc2)cc1	ZINC000102894010	130376109	/nfs/dbraw/zinc/37/61/09/130376109.db2.gz	UBQNIMMYDUYYHD-AYWGPLOBSA-N	0	0	467.562	3.813	50	30		JHEARN
C#CCN1C(=O)S/C(=C/c2cc(I)c(OCC=C)c(OCC)c2)C1=O	ZINC000002080583	518264088	/nfs/dbraw/zinc/26/40/88/518264088.db2.gz	NAXRTODGKXMVNB-RVDMUPIBSA-N	0	0	469.300	3.924	50	30		JHEARN
C#CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3cccc(OC)c3)n2)cc1OC	ZINC000015670491	518328098	/nfs/dbraw/zinc/32/80/98/518328098.db2.gz	KPNZQOYPCRVCJH-FQEVSTJZSA-N	0	0	496.527	3.536	50	30		JHEARN
C/C(=N/S(=O)(=O)c1ccc(C)cc1)N1CCN(S(=O)(=O)c2ccccc2)[C@H]1c1ccccc1	ZINC000010078437	518457046	/nfs/dbraw/zinc/45/70/46/518457046.db2.gz	HGTLIOQXGDYNPD-AGODIQTPSA-N	0	0	483.615	3.807	50	30		JHEARN
C=C(Cl)CSc1nnc(CCNC(=O)[C@H]2CCOC(C)(C)C2)n1-c1ccc(OC)cc1	ZINC000012247930	518651576	/nfs/dbraw/zinc/65/15/76/518651576.db2.gz	WOABUSZCZRTTBE-INIZCTEOSA-N	0	0	465.019	3.984	50	30		JHEARN
C=CCCN(C(=O)CN1C(=O)c2ccccc2C1=O)C1(C(=O)Nc2ccc(C)cc2)CCCC1	ZINC000003268233	518702142	/nfs/dbraw/zinc/70/21/42/518702142.db2.gz	OTBVCHCNIALKSF-UHFFFAOYSA-N	0	0	459.546	3.947	50	30		JHEARN
C=CCC[C@H](O)CN(CCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(OC)c1	ZINC000036308934	518724097	/nfs/dbraw/zinc/72/40/97/518724097.db2.gz	FJUJCHPENAQJOB-RDPSFJRHSA-N	0	0	488.650	3.537	50	30		JHEARN
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(C)cc3C)o2)cc1	ZINC000016047612	518773271	/nfs/dbraw/zinc/77/32/71/518773271.db2.gz	QKAKTLSXWWBEDL-UHFFFAOYSA-N	0	0	452.536	3.968	50	30		JHEARN
CC(C)(C)OC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@]12c1cc(Br)ccc1NC2=O	ZINC000004157123	518774321	/nfs/dbraw/zinc/77/43/21/518774321.db2.gz	HYEMWAMJVMADAO-QHCPKHFHSA-N	0	0	489.366	3.824	50	30		JHEARN
C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)S(=O)(=O)c1ccc(Br)cc1	ZINC000010537200	518797616	/nfs/dbraw/zinc/79/76/16/518797616.db2.gz	RUJSYOFDDSZFBM-UHFFFAOYSA-N	0	0	494.367	3.893	50	30		JHEARN
C=CCN(c1ccccc1Cl)S(=O)(=O)c1cc(C(=O)N2CCC(C(N)=O)CC2)ccc1Cl	ZINC000009950545	518821170	/nfs/dbraw/zinc/82/11/70/518821170.db2.gz	SPMHMIYRXWNEAJ-UHFFFAOYSA-N	0	0	496.416	3.712	50	30		JHEARN
C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)OCC(=O)N(C)c2ccccc2)c1	ZINC000003311566	518821989	/nfs/dbraw/zinc/82/19/89/518821989.db2.gz	HYJJRDFLAZGNIG-UHFFFAOYSA-N	0	0	494.569	3.896	50	30		JHEARN
C=CCN1C(=O)[C@@](O)(CC(=O)C=Cc2ccc3c(c2)OCO3)c2cc(Br)ccc21	ZINC000010059130	518843805	/nfs/dbraw/zinc/84/38/05/518843805.db2.gz	QFLBXZQJZPAUGK-XRRIUQSZSA-N	0	0	456.292	3.571	50	30		JHEARN
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\S(=O)(=O)c1ccc(CC)cc1	ZINC000013843484	518845657	/nfs/dbraw/zinc/84/56/57/518845657.db2.gz	QMBPKYGNORHLIL-NWIBBQCFSA-N	0	0	475.567	3.592	50	30		JHEARN
C=CCN1C(=O)[C@](O)(CC(=O)C=Cc2ccc3c(c2)OCO3)c2cc(Br)ccc21	ZINC000010059131	518847899	/nfs/dbraw/zinc/84/78/99/518847899.db2.gz	QFLBXZQJZPAUGK-PHUOZXCHSA-N	0	0	456.292	3.571	50	30		JHEARN
C=CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3nc(-c4ccc(F)c(F)c4)cs3)cc2C1=O	ZINC000009647632	518850378	/nfs/dbraw/zinc/85/03/78/518850378.db2.gz	HFPDCGALAZATHV-UHFFFAOYSA-N	0	0	483.452	3.666	50	30		JHEARN
C=CCN1C(=O)c2ccc(C(=O)OCc3nc(=O)c4c(-c5ccccc5)csc4[nH]3)cc2C1=O	ZINC000009767781	518850768	/nfs/dbraw/zinc/85/07/68/518850768.db2.gz	VNZYNIDKHOQXAC-UHFFFAOYSA-N	0	0	471.494	3.791	50	30		JHEARN
C=CCN1C(=O)c2ccc(C(=O)OCc3csc(N(C(C)=O)c4ccccc4OC)n3)cc2C1=O	ZINC000009701662	518850922	/nfs/dbraw/zinc/85/09/22/518850922.db2.gz	VBAHVJGXSNKZMW-UHFFFAOYSA-N	0	0	491.525	3.975	50	30		JHEARN
C=CCN1C2=C(C(=O)N([C@H](CC(C)C)C(=O)N(C)CC)C2)[C@@H](c2ccccc2C(F)(F)F)NC1=O	ZINC000035971736	518856974	/nfs/dbraw/zinc/85/69/74/518856974.db2.gz	RTEIVWBASDMLRL-WIYYLYMNSA-N	0	0	492.542	3.947	50	30		JHEARN
C=CCNC(=O)[C@@H](NC(=O)c1ccccc1)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1	ZINC000036212669	518917691	/nfs/dbraw/zinc/91/76/91/518917691.db2.gz	DJPVBLIBWXQINK-NRFANRHFSA-N	0	0	473.495	3.658	50	30		JHEARN
C=CCOC[C@@H](O)CN(CC=C)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1	ZINC000036309185	518984811	/nfs/dbraw/zinc/98/48/11/518984811.db2.gz	XVHLLYNPSJWOCB-XUZZJYLKSA-N	0	0	470.635	3.613	50	30		JHEARN
C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(F)cc2)c(C)c1	ZINC000009994439	519020144	/nfs/dbraw/zinc/02/01/44/519020144.db2.gz	HIDCFQDQWSXJBA-DEOSSOPVSA-N	0	0	480.536	3.609	50	30		JHEARN
C=CCOc1ccc(C(=O)c2ccccc2)c(OCC(=O)N2CCN(C(=O)c3cccs3)CC2)c1	ZINC000009779491	519028878	/nfs/dbraw/zinc/02/88/78/519028878.db2.gz	UOJUQLINYRUSMB-UHFFFAOYSA-N	0	0	490.581	3.907	50	30		JHEARN
CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000020437082	519047493	/nfs/dbraw/zinc/04/74/93/519047493.db2.gz	OOQZNITXPHJXLT-HSZRJFAPSA-N	0	0	463.578	3.680	50	30		JHEARN
C=CCSc1nnc(-c2cc(S(=O)(=O)N3CCOCC3)ccc2C)n1-c1ccccc1	ZINC000011022708	519082683	/nfs/dbraw/zinc/08/26/83/519082683.db2.gz	YBEBVRIKJOVAFT-UHFFFAOYSA-N	0	0	456.593	3.542	50	30		JHEARN
C=CCSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1[C@@H](C)c1ccccc1	ZINC000012353422	519083661	/nfs/dbraw/zinc/08/36/61/519083661.db2.gz	OSIYOWVQLPIJKZ-SFHVURJKSA-N	0	0	470.620	3.853	50	30		JHEARN
C=CCn1c(=O)c2ccc(C(=O)NC[C@H]3CCCO3)cc2nc1SCc1cccc(F)c1	ZINC000009474214	519159682	/nfs/dbraw/zinc/15/96/82/519159682.db2.gz	JEJYGFJEECXGCB-LJQANCHMSA-N	0	0	453.539	3.923	50	30		JHEARN
C=CCn1c(=O)c2c3c(sc2nc1SCCN1C(=O)c2ccccc2C1=O)CCCC3	ZINC000000628783	519159836	/nfs/dbraw/zinc/15/98/36/519159836.db2.gz	OYYMQIIFCFYFAM-UHFFFAOYSA-N	0	0	451.573	3.911	50	30		JHEARN
C=CCn1c(COc2cccc(C)c2)nnc1SCCC(=O)NC(=O)Nc1ccc2c(c1)OCO2	ZINC000024987212	519187820	/nfs/dbraw/zinc/18/78/20/519187820.db2.gz	PCFWGSKMOKPTFZ-UHFFFAOYSA-N	0	0	495.561	3.911	50	30		JHEARN
C=CCn1c(SCC(=O)N2CCC(C)CC2)nnc1-c1cc(Br)ccc1O	ZINC000009235929	519201586	/nfs/dbraw/zinc/20/15/86/519201586.db2.gz	QVRVEWGNFSPFRI-UHFFFAOYSA-N	0	0	451.390	3.950	50	30		JHEARN
C=CCn1c(SCC(=O)NCC(=O)Nc2cccc(Cl)c2C)nnc1-c1ccoc1C	ZINC000009700398	519206145	/nfs/dbraw/zinc/20/61/45/519206145.db2.gz	BQZHLLNMVIVFJS-UHFFFAOYSA-N	0	0	459.959	3.841	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2OC)nc2sc(C)c(C)c2c1=O	ZINC000003286744	519214023	/nfs/dbraw/zinc/21/40/23/519214023.db2.gz	TUWDISOQCBPQIQ-UHFFFAOYSA-N	0	0	460.537	3.908	50	30		JHEARN
C=CCn1c(SCc2nc(N)nc(Nc3ccccc3)n2)nnc1[C@H]1COc2ccccc2O1	ZINC000009789025	519246618	/nfs/dbraw/zinc/24/66/18/519246618.db2.gz	BIFPYQXITPKAHS-GOSISDBHSA-N	0	0	474.550	3.780	50	30		JHEARN
C=CCn1c(SCc2nc3c(c(=O)[nH]c(=O)n3CCCC)n2CCC)nnc1-c1ccccc1	ZINC000008691144	519247192	/nfs/dbraw/zinc/24/71/92/519247192.db2.gz	ZMIMLRGAVQPWKB-UHFFFAOYSA-N	0	0	479.610	3.833	50	30		JHEARN
C=CCn1c(S[C@@H](C)C(=O)Nc2nc(C)cs2)nnc1[C@@H](C)NC(=O)c1ccccc1F	ZINC000009328899	519253163	/nfs/dbraw/zinc/25/31/63/519253163.db2.gz	QXJFLNPVUFYCSO-KGLIPLIRSA-N	0	0	474.587	3.978	50	30		JHEARN
C=CCn1c(S[C@H](C)C(=O)Nc2ccc(C(N)=O)cc2)nc2sc3c(c2c1=O)CCCC3	ZINC000016046354	519256580	/nfs/dbraw/zinc/25/65/80/519256580.db2.gz	OSOKPBBXZSQDPG-CYBMUJFWSA-N	0	0	468.604	3.741	50	30		JHEARN
C=CCn1cc(C(=O)N[C@@H]2CCCC[C@H]2C)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21	ZINC000009731205	519275142	/nfs/dbraw/zinc/27/51/42/519275142.db2.gz	WABNZVYSNPGXHO-DYESRHJHSA-N	0	0	459.612	3.527	50	30		JHEARN
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccs2)cc1	ZINC000009209601	519762362	/nfs/dbraw/zinc/76/23/62/519762362.db2.gz	ULFZUCIPZXDAEP-QFIPXVFZSA-N	0	0	470.591	3.693	50	30		JHEARN
CC(C)c1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000019883435	519839528	/nfs/dbraw/zinc/83/95/28/519839528.db2.gz	FEKFKFUCTUFAMO-HSZRJFAPSA-N	0	0	452.526	3.860	50	30		JHEARN
CCC[NH+]1CCC(N=Nc2ccc(S(=O)(=O)[N-]c3ccccc3OC)cc2[N+](=O)[O-])CC1	ZINC000009137166	519842384	/nfs/dbraw/zinc/84/23/84/519842384.db2.gz	UOSJXPFGSNFKRT-UHFFFAOYSA-N	0	0	461.544	3.678	50	30		JHEARN
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1coc2ccc(C)cc2c1=O	ZINC000033782070	520211657	/nfs/dbraw/zinc/21/16/57/520211657.db2.gz	WGFXKZOKCJKUMM-ZFGLAFRWSA-N	0	0	479.529	3.668	50	30		JHEARN
CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCOC)cc1OCC	ZINC000009469990	520422206	/nfs/dbraw/zinc/42/22/06/520422206.db2.gz	FRPOIPKRZBARNJ-XMMPIXPASA-N	0	0	497.544	3.870	50	30		JHEARN
CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCOC)cc1OCC	ZINC000009469994	520432351	/nfs/dbraw/zinc/43/23/51/520432351.db2.gz	FRPOIPKRZBARNJ-DEOSSOPVSA-N	0	0	497.544	3.870	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc(Cl)c(O)c(OCC)c1	ZINC000020175548	520501405	/nfs/dbraw/zinc/50/14/05/520501405.db2.gz	RJGYGRAMFSJMLH-JVMOKEISSA-N	0	0	477.941	3.620	50	30		JHEARN
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3cccc(Cl)c3)C2)[C@]12c1ccccc1NC2=O	ZINC000012412765	520529675	/nfs/dbraw/zinc/52/96/75/520529675.db2.gz	YLPBOKVDGCPPPI-DLUDVSRJSA-N	0	0	464.905	3.694	50	30		JHEARN
CCOC(=O)C1=C(NC(=O)c2ccc(OC)cc2)S/C(=C\c2cc(OC)ccc2OC)C1=O	ZINC000009296122	520531924	/nfs/dbraw/zinc/53/19/24/520531924.db2.gz	AUGDJWLTHSRBJQ-UYRXBGFRSA-N	0	0	469.515	3.574	50	30		JHEARN
CCCCN1Cc2c(n(CC(=O)c3ccc(C#N)cc3)c3cc(-c4ccccc4)nn3c2=O)C1=O	ZINC000012340587	520598612	/nfs/dbraw/zinc/59/86/12/520598612.db2.gz	CQGUPADSJQATCR-UHFFFAOYSA-N	0	0	465.513	3.673	50	30		JHEARN
CCOc1cc(-c2ccccc2)sc1C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	ZINC000040145382	520614450	/nfs/dbraw/zinc/61/44/50/520614450.db2.gz	SLKZDVVZMJHQCO-UHFFFAOYSA-N	0	0	481.599	3.832	50	30		JHEARN
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=C1C(=O)Nc2c1cc(Cl)cc2Cl	ZINC000012496843	520786204	/nfs/dbraw/zinc/78/62/04/520786204.db2.gz	KDOQWPRYPQCMDS-UHFFFAOYSA-N	0	0	486.337	3.700	50	30		JHEARN
CC1=C(C(=O)N2CCCCC2)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)C2=C(CC(C)(C)CC2=O)N1	ZINC000003099865	520793608	/nfs/dbraw/zinc/79/36/08/520793608.db2.gz	IGVZPYVJDJJNDI-JOCHJYFZSA-N	0	0	467.522	3.940	50	30		JHEARN
CCOC(=O)COc1cc(Cl)c([C@@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc1OC	ZINC000002860422	520800077	/nfs/dbraw/zinc/80/00/77/520800077.db2.gz	WTULAUPFXFFAOE-QFIPXVFZSA-N	0	0	458.898	3.645	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2Cc2cccnc2)cc1	ZINC000009361180	521235732	/nfs/dbraw/zinc/23/57/32/521235732.db2.gz	HFQLCCMYTSPOKO-HSZRJFAPSA-N	0	0	489.528	3.990	50	30		JHEARN
CCOC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)c1C	ZINC000009282508	521360252	/nfs/dbraw/zinc/36/02/52/521360252.db2.gz	DQGPRVDDDWOZAD-JOCHJYFZSA-N	0	0	459.502	3.982	50	30		JHEARN
CCC(CC)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1	ZINC000009242891	521483622	/nfs/dbraw/zinc/48/36/22/521483622.db2.gz	ABUBFPSOHDUKHM-JWVQYPTBSA-N	0	0	450.504	3.623	50	30		JHEARN
CCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)S/C1=N\S(=O)(=O)c1ccc(F)cc1	ZINC000011859783	521511917	/nfs/dbraw/zinc/51/19/17/521511917.db2.gz	PKJHOOLEVXJIIR-JLZFKDTQSA-N	0	0	450.513	3.524	50	30		JHEARN
CCOC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)C1c3ccccc3C2(C=O)c2ccccc21	ZINC000022531757	521549761	/nfs/dbraw/zinc/54/97/61/521549761.db2.gz	VDSDYVBOSXCLEC-BAWWGMJKSA-N	0	0	451.478	3.613	50	30		JHEARN
CCCn1c2c(c(=O)n(C)c1=O)C(=O)C(=Cc1cccc(NC(=O)c3ccccc3Cl)c1)N2	ZINC000009386967	521635887	/nfs/dbraw/zinc/63/58/87/521635887.db2.gz	UZVSMSCLXHLZRC-AQTBWJFISA-N	0	0	464.909	3.512	50	30		JHEARN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(OC)c1	ZINC000033834429	521710003	/nfs/dbraw/zinc/71/00/03/521710003.db2.gz	GEKIXVXMOPRBJX-MMACOIQUSA-N	0	0	473.591	3.605	50	30		JHEARN
CN(C)S(=O)(=O)c1ccc(C(=O)/C=C/c2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)cc1	ZINC000033518543	521974319	/nfs/dbraw/zinc/97/43/19/521974319.db2.gz	VHNSTNIKVWBHER-ONNFQVAWSA-N	0	0	470.532	3.682	50	30		JHEARN
COc1cc(/C=N/N2CC(=O)N3[C@@H](Cc4c5ccccc5[nH]c4[C@@H]3c3ccccc3)C2=O)ccc1O	ZINC000002107148	521988290	/nfs/dbraw/zinc/98/82/90/521988290.db2.gz	QMJFEILZNAYXQM-ISOKIDCXSA-N	0	0	480.524	3.601	50	30	biogenic	JHEARN
COc1cc(C(=O)N=C(NCc2c(C)nn(C)c2C)Nc2ccc(F)cc2)cc(OC)c1OC	ZINC000032972724	522052522	/nfs/dbraw/zinc/05/25/22/522052522.db2.gz	ONBYEBLOZBRKPT-UHFFFAOYSA-N	0	0	469.517	3.600	50	30		JHEARN
CCc1nc(SCC(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)c(C#N)c2c1CCCC2	ZINC000012249733	522410509	/nfs/dbraw/zinc/41/05/09/522410509.db2.gz	SVYDTYLPIRKBAS-UHFFFAOYSA-N	0	0	467.547	3.698	50	30		JHEARN
COc1cc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2Cc2cccnc2)cc(OC)c1OC	ZINC000009375274	522919697	/nfs/dbraw/zinc/91/96/97/522919697.db2.gz	BGEDOKAFIZKVFV-HXUWFJFHSA-N	0	0	495.557	3.959	50	30		JHEARN
CCn1c2ccc(S(=O)(=O)N3CCCCC3)cc2nc1SCC(=O)Nc1ccccc1C#N	ZINC000008746447	523268810	/nfs/dbraw/zinc/26/88/10/523268810.db2.gz	QUWTWZABWAHGKT-UHFFFAOYSA-N	0	0	483.619	3.833	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(OC)cc1OC	ZINC000009379871	523279019	/nfs/dbraw/zinc/27/90/19/523279019.db2.gz	UAMRQBSCQRMETK-JOCHJYFZSA-N	0	0	455.507	3.636	50	30		JHEARN
COc1ccc(C=NN=c2nc3[nH]onc-3nc2Nc2ccc(I)cc2)cc1	ZINC000013563033	523449376	/nfs/dbraw/zinc/44/93/76/523449376.db2.gz	SILJLHZKPSQKRA-KEBDBYFISA-N	0	0	487.261	3.816	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@H]2c2cccc(Br)c2)cc1F	ZINC000009969643	523556710	/nfs/dbraw/zinc/55/67/10/523556710.db2.gz	LCNXNYQFOPLUSG-SFHVURJKSA-N	0	0	464.287	3.558	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccnc2)cc1Cl	ZINC000009308696	523556936	/nfs/dbraw/zinc/55/69/36/523556936.db2.gz	UGPCLZOFQJIVRJ-HXUWFJFHSA-N	0	0	452.898	3.609	50	30		JHEARN
COc1ccc(C(=O)N2CCN(c3nc(CC(C)C)c4c(c3C#N)CC(C)(C)OC4)CC2)cc1	ZINC000019418286	523654008	/nfs/dbraw/zinc/65/40/08/523654008.db2.gz	UTNGXVCSLLQXLJ-UHFFFAOYSA-N	0	0	462.594	3.974	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	ZINC000009349911	523793072	/nfs/dbraw/zinc/79/30/72/523793072.db2.gz	KBAZZHZSEFLIFJ-QFIPXVFZSA-N	0	0	485.533	3.724	50	30		JHEARN
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000002805686	523969425	/nfs/dbraw/zinc/96/94/25/523969425.db2.gz	GRRDVZMPMDJKMG-ZHRRBRCNSA-N	0	0	452.463	3.739	50	30		JHEARN
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(O)c(OC)c1	ZINC000002925133	523969890	/nfs/dbraw/zinc/96/98/90/523969890.db2.gz	AHOMDVUTXYWXEM-BCHFMIIMSA-N	0	0	493.556	3.961	50	30		JHEARN
COCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC(F)(F)F)cc1	ZINC000012402367	523970793	/nfs/dbraw/zinc/97/07/93/523970793.db2.gz	NAVLTQMAMSBLKH-INIZCTEOSA-N	0	0	455.429	3.702	50	30		JHEARN
C[C@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(N4CCN(c5ccccc5)CC4)o3)cc2)C1	ZINC000012421265	524102325	/nfs/dbraw/zinc/10/23/25/524102325.db2.gz	KXVLPOVRYKJKTJ-FQEVSTJZSA-N	0	0	491.617	3.960	50	30		JHEARN
Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)O[C@@H](C)C(=O)NC4(C#N)CCCCC4)cc3C2=O)c1	ZINC000011185650	524121411	/nfs/dbraw/zinc/12/14/11/524121411.db2.gz	QSHOBBMOGLLEGI-SFHVURJKSA-N	0	0	473.529	3.992	50	30		JHEARN
Cc1cc(C)cc(COc2coc(CN3CCN(C(=O)c4ccc(C#N)cc4)CC3)cc2=O)c1	ZINC000022645656	524386324	/nfs/dbraw/zinc/38/63/24/524386324.db2.gz	NYBAFXGVGCJWES-UHFFFAOYSA-N	0	0	457.530	3.665	50	30		JHEARN
COc1ccc(N2CC(=O)C(c3nc(-c4ccc(OC)c(OC)c4)cs3)=C2N)c(OC)c1	ZINC000009420803	524401999	/nfs/dbraw/zinc/40/19/99/524401999.db2.gz	APWMNURLPYPTEA-UHFFFAOYSA-N	0	0	453.520	3.561	50	30		JHEARN
Cc1cc(C)cc(NC(=O)/C(C#N)=c2/s/c(=C/c3ccccc3)c(=O)n2-c2ccccc2)c1	ZINC000013811318	524414618	/nfs/dbraw/zinc/41/46/18/524414618.db2.gz	WLLKMYWEJMQMDK-SVOCCOSCSA-N	0	0	451.551	3.658	50	30		JHEARN
C[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(N4CCc5c(C#N)c(N)sc5C4)c23)C1	ZINC000023989310	524437832	/nfs/dbraw/zinc/43/78/32/524437832.db2.gz	RFHIPOUWJOEPRX-AWEZNQCLSA-N	0	0	480.663	3.726	50	30		JHEARN
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3SCCC#N)cc2)C[C@H](C)O1	ZINC000009404627	524658039	/nfs/dbraw/zinc/65/80/39/524658039.db2.gz	AETBXCMPROADPX-IRXDYDNUSA-N	0	0	459.593	3.743	50	30		JHEARN
Cc1ccc(Cn2c(N=NCc3ccc(OCc4ccccc4)cc3)nc3c2c(=O)[nH]c(=O)n3C)cc1	ZINC000005356581	524766573	/nfs/dbraw/zinc/76/65/73/524766573.db2.gz	AYUZQBRQEHIJTG-MUFRIFMGSA-N	0	0	494.555	3.805	50	30		JHEARN
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)c1	ZINC000016286296	524890663	/nfs/dbraw/zinc/89/06/63/524890663.db2.gz	JNXQYDDCPMUWKX-HSZRJFAPSA-N	0	0	477.469	3.847	50	30		JHEARN
COc1ccc(OCC(=O)OC2=C(C(C)=O)N(Cc3ccccc3)S(=O)(=O)c3ccccc32)cc1	ZINC000021149297	524938017	/nfs/dbraw/zinc/93/80/17/524938017.db2.gz	RHLCWHIXJSDKPK-UHFFFAOYSA-N	0	0	493.537	3.780	50	30		JHEARN
COc1ccc(S(=O)(=O)N/N=C(\C)c2ccc(NC(=O)c3ccc(C)o3)cc2)cc1OC	ZINC000020407344	525016388	/nfs/dbraw/zinc/01/63/88/525016388.db2.gz	LPQZSISCRQZHCL-BUVRLJJBSA-N	0	0	457.508	3.560	50	30		JHEARN
COc1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccco2)cc1OC	ZINC000009087795	525225095	/nfs/dbraw/zinc/22/50/95/525225095.db2.gz	RETJHALKTVDBMZ-OAQYLSRUSA-N	0	0	464.430	3.984	50	30		JHEARN
COc1ccc([C@@H]2C3C(=O)C[C@H](c4cc(OC)c(OC)c(OC)c4)CC3=Nc3ncnn32)cc1	ZINC000018198173	525225990	/nfs/dbraw/zinc/22/59/90/525225990.db2.gz	MPWYUONVUQWLPO-IQMFZBJNSA-N	0	0	462.506	3.728	50	30		JHEARN
COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000009354941	525386628	/nfs/dbraw/zinc/38/66/28/525386628.db2.gz	SOLHONPSNMWBMI-QFIPXVFZSA-N	0	0	470.953	3.649	50	30		JHEARN
COc1ccc([C@H]2c3c4nc(-c5cccnc5)nn4cnc3OC3=C2C(=O)CCC3)cc1OC	ZINC000009348628	525440095	/nfs/dbraw/zinc/44/00/95/525440095.db2.gz	JTHQZWNUAZZWHV-HXUWFJFHSA-N	0	0	455.474	3.735	50	30		JHEARN
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@H]3c3cccc(Cl)c3)ccc2O1	ZINC000009374059	525515477	/nfs/dbraw/zinc/51/54/77/525515477.db2.gz	XSWPUZUWJGLBDO-OSPHWJPCSA-N	0	0	496.991	3.964	50	30		JHEARN
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3cccc(O)c3)ccc2O1	ZINC000009291555	525518119	/nfs/dbraw/zinc/51/81/19/525518119.db2.gz	PCYMDNFXDMKXEF-MWTRTKDXSA-N	0	0	459.502	3.581	50	30		JHEARN
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccc(N(C)C)cc3)ccc2O1	ZINC000009361139	525518715	/nfs/dbraw/zinc/51/87/15/525518715.db2.gz	DRLJJKOSLPYWIF-CJAUYULYSA-N	0	0	486.572	3.941	50	30		JHEARN
Cc1c(C(=O)OCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)sc2nc3n(c(=O)c12)CCC3	ZINC000032957659	525670513	/nfs/dbraw/zinc/67/05/13/525670513.db2.gz	FQLWFNPTWWWTTK-PDGQHHTCSA-N	0	0	463.559	3.750	50	30		JHEARN
COc1cccc(-n2cnnc2SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)c1	ZINC000008721467	525753717	/nfs/dbraw/zinc/75/37/17/525753717.db2.gz	NUHYQQDAVFTBOV-UHFFFAOYSA-N	0	0	462.535	3.938	50	30		JHEARN
Cc1c(NN=C(C(=O)Nc2cccnc2)C(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C	ZINC000018006623	525821312	/nfs/dbraw/zinc/82/13/12/525821312.db2.gz	KMGGIQJGEIEBKB-QUPMIFSKSA-N	0	0	454.490	3.818	50	30		JHEARN
Cc1ccc([C@@H]2c3c(=O)[nH]c(SCC(=O)NCc4ccco4)nc3NC3=C2C(=O)CCC3)cc1	ZINC000005067629	525867897	/nfs/dbraw/zinc/86/78/97/525867897.db2.gz	ZWMXENLBUCBJMU-FQEVSTJZSA-N	0	0	476.558	3.644	50	30		JHEARN
C[C@@H](OC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)C(=O)Nc1sccc1C#N	ZINC000016715838	525892488	/nfs/dbraw/zinc/89/24/88/525892488.db2.gz	YTMHOIGJSCDDEP-CYBMUJFWSA-N	0	0	481.983	3.632	50	30		JHEARN
C[C@@]12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)Nc1cccc(C#Cc2ccccn2)c1	ZINC000032963736	525913043	/nfs/dbraw/zinc/91/30/43/525913043.db2.gz	XRKARJACKJHUKR-NDEPHWFRSA-N	0	0	464.525	3.809	50	30		JHEARN
Cc1ccc([C@H]2c3c(=O)[nH]c(SCC(=O)NCc4ccco4)nc3NC3=C2C(=O)CCC3)cc1	ZINC000005067630	526047609	/nfs/dbraw/zinc/04/76/09/526047609.db2.gz	ZWMXENLBUCBJMU-HXUWFJFHSA-N	0	0	476.558	3.644	50	30		JHEARN
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2	ZINC000015884906	526269343	/nfs/dbraw/zinc/26/93/43/526269343.db2.gz	JYALBNKZDCGJGG-QFIPXVFZSA-N	0	0	473.441	3.540	50	30		JHEARN
N#CCCN(C(=O)CSc1nc(C2CC2)n(-c2ccccc2)n1)c1ccc2c(c1)OCCO2	ZINC000009729814	526450439	/nfs/dbraw/zinc/45/04/39/526450439.db2.gz	CZOPOAYOUZUUCB-UHFFFAOYSA-N	0	0	461.547	3.955	50	30		JHEARN
N#Cc1ccc(NC(=O)CSc2nccn2-c2cccc(C(=O)NCc3ccco3)c2)cc1	ZINC000033265052	526652253	/nfs/dbraw/zinc/65/22/53/526652253.db2.gz	RQSIVLUVJYBRLE-UHFFFAOYSA-N	0	0	457.515	3.998	50	30		JHEARN
O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(F)c1	ZINC000009110081	526951712	/nfs/dbraw/zinc/95/17/12/526951712.db2.gz	BCQBLFCSCYRGBA-NTSCOXMVSA-N	0	0	450.510	3.526	50	30		JHEARN
Cn1c2nc(N=NCc3ccccc3Cl)n(Cc3cccc4ccccc43)c2c(=O)n(C)c1=O	ZINC000009158102	527121360	/nfs/dbraw/zinc/12/13/60/527121360.db2.gz	NSEQVGTZJYGVAL-MZJWZYIUSA-N	0	0	472.936	3.735	50	30		JHEARN
O=C(C=Cc1ccc(Cl)cc1)OCC(=O)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1	ZINC000009443470	527607480	/nfs/dbraw/zinc/60/74/80/527607480.db2.gz	YKDOJANBFSWDDK-JLHYYAGUSA-N	0	0	489.981	3.786	50	30		JHEARN
O=C(/C=C/c1ccc(N2CCOCC2)cc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1	ZINC000009441594	527612514	/nfs/dbraw/zinc/61/25/14/527612514.db2.gz	QZKZOBNKMIOITM-VGOFMYFVSA-N	0	0	454.592	3.984	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)cc1OC	ZINC000102516236	536566216	/nfs/dbraw/zinc/56/62/16/536566216.db2.gz	ACEGQXNHYKZKPU-NPJIAGGLSA-N	0	0	494.588	3.581	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	ZINC000102560999	536853969	/nfs/dbraw/zinc/85/39/69/536853969.db2.gz	VEKFVGGPJNDSGI-AYWGPLOBSA-N	0	0	499.560	3.815	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nc2sc3c(c2c1=O)CCC3	ZINC000000628514	553716007	/nfs/dbraw/zinc/71/60/07/553716007.db2.gz	FZDDXIDOYNTPFF-UHFFFAOYSA-N	0	0	454.577	3.822	50	30		JHEARN
CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	ZINC000000633602	553719587	/nfs/dbraw/zinc/71/95/87/553719587.db2.gz	RAOZUHLCDUOFLJ-UHFFFAOYSA-N	0	0	477.565	3.880	50	30		JHEARN
COC(=O)c1cc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C=O)c4ccccc4C3c3ccccc32)ccc1Cl	ZINC000000653675	553734245	/nfs/dbraw/zinc/73/42/45/553734245.db2.gz	NTWLZRJKFNFNJM-XDJZYPBNSA-N	0	0	471.896	3.876	50	30		JHEARN
COc1ccc(C(=O)Oc2cc(/C=N/NS(=O)(=O)c3ccc(C)cc3)ccc2OC)cc1	ZINC000000657433	553737113	/nfs/dbraw/zinc/73/71/13/553737113.db2.gz	INFAJDIRVGWRTP-BUVRLJJBSA-N	0	0	454.504	3.544	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc2c(c1)OCO2	ZINC000000709624	553765660	/nfs/dbraw/zinc/76/56/60/553765660.db2.gz	ZACANYVGOMUDRH-NSYGIPOTSA-N	0	0	477.513	3.967	50	30		JHEARN
COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(OC)c(OC)c3)[C@@H]2c2cccnc2)c1	ZINC000000720383	553771939	/nfs/dbraw/zinc/77/19/39/553771939.db2.gz	SCJGGDKDSOFJNA-XMMPIXPASA-N	0	0	474.513	3.928	50	30		JHEARN
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)c2ccccc2I)cc1	ZINC000001060981	553902823	/nfs/dbraw/zinc/90/28/23/553902823.db2.gz	ISUPQUIEMRMNMA-UHFFFAOYSA-N	0	0	482.343	3.906	50	30		JHEARN
COc1ccc(C(C)=O)cc1N1C(=O)[C@H]2[C@H](C1=O)C1(C=O)c3ccccc3C2c2ccccc21	ZINC000001061766	553903045	/nfs/dbraw/zinc/90/30/45/553903045.db2.gz	OQXZAKZEYXMRIW-MSVKLTOBSA-N	0	0	451.478	3.648	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1[C@H](C)NC(=O)c1ccccc1F	ZINC000001066480	553904000	/nfs/dbraw/zinc/90/40/00/553904000.db2.gz	CZCZANPMQZTNOA-AWEZNQCLSA-N	0	0	457.506	3.964	50	30		JHEARN
O=C(c1ccc(Br)cc1)C1C(=O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1cccc(O)c1	ZINC000001118166	553910909	/nfs/dbraw/zinc/91/09/09/553910909.db2.gz	PFFMUFWRBFUBIU-HKUYNNGSSA-N	0	0	458.308	3.912	50	30		JHEARN
COc1ccc(S(=O)(=O)NN=Cc2ccc(OC(=O)Nc3ccccc3)c(OC)c2)cc1	ZINC000001221373	553934193	/nfs/dbraw/zinc/93/41/93/553934193.db2.gz	NVEQNEJOTAJIKB-HZHRSRAPSA-N	0	0	455.492	3.627	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(OC)c(OC)c2)cc1	ZINC000001451006	553973590	/nfs/dbraw/zinc/97/35/90/553973590.db2.gz	JOBUPLXWWCKAPW-OAQYLSRUSA-N	0	0	450.447	3.792	50	30		JHEARN
CCOc1cc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)ccc1O	ZINC000001461138	553975680	/nfs/dbraw/zinc/97/56/80/553975680.db2.gz	SJPWJSOQEIUQRL-GTUCUNSHSA-N	0	0	471.550	3.746	50	30		JHEARN
Cc1ccc(OS(=O)(=O)c2ccc(Br)cc2)c(/C=N/N=C2\NC(=O)C(C)(C)S2)c1	ZINC000002158133	554073461	/nfs/dbraw/zinc/07/34/61/554073461.db2.gz	JWDWMYCJJVIYRE-SRZZPIQSSA-N	0	0	496.408	3.857	50	30		JHEARN
O=c1c2[nH]c3ccc(Br)cc3c2ncn1/N=C/c1cc(Br)ccc1O	ZINC000002275038	554128596	/nfs/dbraw/zinc/12/85/96/554128596.db2.gz	INLVUXDJWCXQDV-QPSGOUHRSA-N	0	0	462.101	3.991	50	30		JHEARN
C=CCN1c2ccccc2/C(=C2/SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)C1=O	ZINC000002283016	554132049	/nfs/dbraw/zinc/13/20/49/554132049.db2.gz	MAOZLDDOHXDGSQ-VZCXRCSSSA-N	0	0	488.594	3.793	50	30		JHEARN
COc1cccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3ccccc3Cl)n(-c3ccccc3)c2=O)c1	ZINC000002440329	554209560	/nfs/dbraw/zinc/20/95/60/554209560.db2.gz	PRHFTJQVPMMVRL-UTTVZAIASA-N	0	0	487.968	3.703	50	30		JHEARN
CCOc1ccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3cccc(C)c3)n(-c3ccccc3)c2=O)cc1	ZINC000002449660	554216813	/nfs/dbraw/zinc/21/68/13/554216813.db2.gz	WKQREJMJODVCKU-QSFUWUNISA-N	0	0	481.577	3.748	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2c(C(=O)OCC)cnn2-c2ccccc2)nnc1-c1ccco1	ZINC000002506043	554230649	/nfs/dbraw/zinc/23/06/49/554230649.db2.gz	OENHCXQELRJGMH-UHFFFAOYSA-N	0	0	478.534	3.817	50	30		JHEARN
COc1ccc(OC)c(-n2c(SCC(=O)N[C@](C)(C#N)C(C)C)nc3ccccc3c2=O)c1	ZINC000002637815	554258363	/nfs/dbraw/zinc/25/83/63/554258363.db2.gz	NAKFGKWFXQPZBC-XMMPIXPASA-N	0	0	466.563	3.549	50	30		JHEARN
CCCN(CC(=O)Nc1sc2c(c1C#N)CCC2)CC(=O)Nc1ccc(F)c(F)c1F	ZINC000002650971	554266920	/nfs/dbraw/zinc/26/69/20/554266920.db2.gz	LKOVNOZZWXCQIY-UHFFFAOYSA-N	0	0	450.486	3.815	50	30		JHEARN
Cc1nn(CSc2nnc(C)n2/N=C/c2cccn2-c2cccc([N+](=O)[O-])c2)c(C)c1[N+](=O)[O-]	ZINC000002733082	554317120	/nfs/dbraw/zinc/31/71/20/554317120.db2.gz	HEOHYMKAPMAUJI-SRZZPIQSSA-N	0	0	481.498	3.639	50	30		JHEARN
CCOC(=O)COc1cc(Cl)c([C@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc1OC	ZINC000002860423	554386648	/nfs/dbraw/zinc/38/66/48/554386648.db2.gz	WTULAUPFXFFAOE-JOCHJYFZSA-N	0	0	458.898	3.645	50	30		JHEARN
C=CCN(c1ccccc1)S(=O)(=O)c1ccc2ncc(C(=O)NC3CCCCC3)c(O)c2c1	ZINC000006296451	554527781	/nfs/dbraw/zinc/52/77/81/554527781.db2.gz	ZTYSXNNFNBBIKV-UHFFFAOYSA-N	0	0	465.575	3.972	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1)c1ccc(F)cc1	ZINC000006445614	554539978	/nfs/dbraw/zinc/53/99/78/554539978.db2.gz	WOPJQDIOYHFBCY-JBCNATCCSA-N	0	0	458.917	3.623	50	30		JHEARN
O=[N+]([O-])c1cccc(-n2cccc2CN=Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)c1	ZINC000006473877	554543935	/nfs/dbraw/zinc/54/39/35/554543935.db2.gz	CAJVESRHFBPZLC-KOEQRZSOSA-N	0	0	485.508	3.597	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cc(OC)c(OC)c(OC)c1	ZINC000008383917	554567417	/nfs/dbraw/zinc/56/74/17/554567417.db2.gz	UOICDYGANCZNMU-IQMFZBJNSA-N	0	0	497.544	3.651	50	30		JHEARN
C#CCOc1c(CC=C)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OCC	ZINC000008396144	554570996	/nfs/dbraw/zinc/57/09/96/554570996.db2.gz	YXYMUSHEWPMSNH-PXLXIMEGSA-N	0	0	473.529	3.666	50	30		JHEARN
COc1ccc(C=c2sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(C)=O)=C(C)N=3)c2ccccc12	ZINC000008425452	554580481	/nfs/dbraw/zinc/58/04/81/554580481.db2.gz	CYTCYAFMFFPTSB-GVMLUORFSA-N	0	0	484.577	3.995	50	30		JHEARN
C=CCN1C(=O)/C(=C/c2cc(OC)c(OCc3ccccc3)cc2Br)C(=O)NC1=S	ZINC000008439103	554590485	/nfs/dbraw/zinc/59/04/85/554590485.db2.gz	MEBKNSPFMBLCLE-MHWRWJLKSA-N	0	0	487.375	3.849	50	30		JHEARN
Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(Cl)c1	ZINC000008767891	554668464	/nfs/dbraw/zinc/66/84/64/554668464.db2.gz	DDJOBWYESNYZTR-HSZRJFAPSA-N	0	0	494.979	3.597	50	30		JHEARN
O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(F)cc1	ZINC000008771922	554671834	/nfs/dbraw/zinc/67/18/34/554671834.db2.gz	MMXVTBAFTOHQJW-KGUVVTLUSA-N	0	0	450.510	3.526	50	30		JHEARN
C=CCNC(=O)NC(=O)COC(=O)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	ZINC000008773156	554672766	/nfs/dbraw/zinc/67/27/66/554672766.db2.gz	LZMGSQHDQLHDMN-UHFFFAOYSA-N	0	0	483.424	3.933	50	30		JHEARN
Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(C(C)C)cc1	ZINC000008826933	554716791	/nfs/dbraw/zinc/71/67/91/554716791.db2.gz	HVSWSYXJSFSQEO-VWLOTQADSA-N	0	0	488.588	3.677	50	30		JHEARN
Cc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000008836220	554736226	/nfs/dbraw/zinc/73/62/26/554736226.db2.gz	FSKQTIFUENOKDC-HOGKFDNTSA-N	0	0	499.405	3.902	50	30		JHEARN
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OCC)cc2)cc1	ZINC000008837575	554738658	/nfs/dbraw/zinc/73/86/58/554738658.db2.gz	FISKIPBXTXXFER-RUZDIDTESA-N	0	0	494.588	3.785	50	30		JHEARN
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)s1	ZINC000008859460	554756042	/nfs/dbraw/zinc/75/60/42/554756042.db2.gz	HNLDHPMUPINUBN-LJQANCHMSA-N	0	0	475.998	3.714	50	30		JHEARN
O=[N+]([O-])c1ccc(-n2cccc2CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1	ZINC000008872033	554768137	/nfs/dbraw/zinc/76/81/37/554768137.db2.gz	QYBBXSRIWLFPPR-XIEYBQDHSA-N	0	0	475.557	3.997	50	30		JHEARN
CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC(C)C)cc2)cc1	ZINC000008892625	554781000	/nfs/dbraw/zinc/78/10/00/554781000.db2.gz	YWGIFRKWWNHPPL-VWLOTQADSA-N	0	0	494.588	3.783	50	30		JHEARN
C=CCSc1ncc(Cl)c(C(=O)Nc2sc(C(=O)OC)c(C)c2C(=O)OCC)n1	ZINC000008915590	554809592	/nfs/dbraw/zinc/80/95/92/554809592.db2.gz	ZVWAECCMMSEMTF-UHFFFAOYSA-N	0	0	455.945	3.994	50	30		JHEARN
Cc1c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)cnn1-c1ccccc1	ZINC000008919995	554816715	/nfs/dbraw/zinc/81/67/15/554816715.db2.gz	KPKUUINREUEFTQ-QHCPKHFHSA-N	0	0	492.601	3.543	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)c(C)c1	ZINC000008926680	554823701	/nfs/dbraw/zinc/82/37/01/554823701.db2.gz	VPMYOGDOZNOJKR-RUZDIDTESA-N	0	0	494.563	4.000	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	ZINC000008926700	554823999	/nfs/dbraw/zinc/82/39/99/554823999.db2.gz	XCRYKDMAFZPEQY-FQEVSTJZSA-N	0	0	475.925	3.981	50	30		JHEARN
N#CC1(NC(=O)CSc2nnc(CN3CCCCC3)n2Cc2ccccc2)CCCCC1	ZINC000008942723	554832177	/nfs/dbraw/zinc/83/21/77/554832177.db2.gz	JJASIWKOWLLVHP-UHFFFAOYSA-N	0	0	452.628	3.747	50	30		JHEARN
Cc1cc(=O)n2c3ccccc3n(C[C@@H](O)CNc3ccc(Br)cc3)c2c1C#N	ZINC000009118028	554907712	/nfs/dbraw/zinc/90/77/12/554907712.db2.gz	CIYBQXKCFYWTCT-KRWDZBQOSA-N	0	0	451.324	3.670	50	30		JHEARN
COc1ccc(-n2nnnc2SCCC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1	ZINC000009217244	554985751	/nfs/dbraw/zinc/98/57/51/554985751.db2.gz	CSHIKMRYUNEESZ-UHFFFAOYSA-N	0	0	454.581	3.994	50	30		JHEARN
N#Cc1cccc(C(=O)N2CCC(c3nc4c(nnn4Cc4ccccc4Cl)c(=O)[nH]3)CC2)c1	ZINC000009250558	555023972	/nfs/dbraw/zinc/02/39/72/555023972.db2.gz	QZWHHSXAIMBHHC-UHFFFAOYSA-N	0	0	473.924	3.520	50	30		JHEARN
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1cccc(CN2C(=O)c3ccccc3C2=O)c1	ZINC000009283286	555054209	/nfs/dbraw/zinc/05/42/09/555054209.db2.gz	DDDJRSQQGXESAV-UHFFFAOYSA-N	0	0	489.509	3.532	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000009380184	555142180	/nfs/dbraw/zinc/14/21/80/555142180.db2.gz	ZBIRXUXQASMUIX-RUZDIDTESA-N	0	0	494.588	3.703	50	30		JHEARN
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(-c4cn5ccsc5n4)cc3)CC2)cc1	ZINC000009515258	555306361	/nfs/dbraw/zinc/30/63/61/555306361.db2.gz	APANCNHJEBVBQW-UHFFFAOYSA-N	0	0	491.598	3.974	50	30		JHEARN
CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(-c2nc3ccc(C)cc3s2)cc1	ZINC000013142433	555340974	/nfs/dbraw/zinc/34/09/74/555340974.db2.gz	HIAKOZJWUIGOAF-AEPNEWLMSA-N	0	0	457.602	3.893	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nnc1-c1ccc(OC)cc1	ZINC000009639447	555348647	/nfs/dbraw/zinc/34/86/47/555348647.db2.gz	JNUMXLLAESMCRP-UHFFFAOYSA-N	0	0	483.619	3.910	50	30		JHEARN
N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1	ZINC000009663997	555372419	/nfs/dbraw/zinc/37/24/19/555372419.db2.gz	BOUZGIXZCFFFMM-UHFFFAOYSA-N	0	0	475.954	3.572	50	30		JHEARN
N#Cc1c2c(sc1NC(=O)CCn1nnc(-c3ccc(Br)cc3)n1)CCCC2	ZINC000009586632	555397255	/nfs/dbraw/zinc/39/72/55/555397255.db2.gz	DVMJUKWIHAGFTA-UHFFFAOYSA-N	0	0	457.357	3.943	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC)cc2)c(C)c1	ZINC000013427180	555400284	/nfs/dbraw/zinc/40/02/84/555400284.db2.gz	RBVBKVOEVUEGBZ-VWLOTQADSA-N	0	0	494.588	3.703	50	30		JHEARN
C=CCn1c(SCc2nc(N)nc(Nc3ccc(F)cc3)n2)nnc1[C@H]1COc2ccccc2O1	ZINC000009603529	555430212	/nfs/dbraw/zinc/43/02/12/555430212.db2.gz	MYEQBLUZYSIFSA-GOSISDBHSA-N	0	0	492.540	3.919	50	30		JHEARN
N#Cc1ccc(S(=O)(=O)N2CCN(c3ncnc4scc(-c5ccc(F)cc5)c43)CC2)cc1	ZINC000009619873	555456138	/nfs/dbraw/zinc/45/61/38/555456138.db2.gz	CBLMJNKOFCILFD-UHFFFAOYSA-N	0	0	479.562	3.880	50	30		JHEARN
COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)COc2ccccc2C#N)cc1	ZINC000013522998	555486390	/nfs/dbraw/zinc/48/63/90/555486390.db2.gz	SJMRXJMAGQRGCS-DEOSSOPVSA-N	0	0	469.497	3.867	50	30		JHEARN
COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc(OC)c1OC	ZINC000013549704	555491105	/nfs/dbraw/zinc/49/11/05/555491105.db2.gz	LEISDGFKSNARCW-QFIPXVFZSA-N	0	0	460.486	3.886	50	30		JHEARN
Cc1cc(N2CCOCC2)ccc1/C=C1\S/C(=N/c2ccc(N3CCOCC3)cc2)N(C)C1=O	ZINC000020030272	555605182	/nfs/dbraw/zinc/60/51/82/555605182.db2.gz	KKXOJXOUBHQKGU-BDMFQALQSA-N	0	0	478.618	3.902	50	30		JHEARN
CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000020193109	555694375	/nfs/dbraw/zinc/69/43/75/555694375.db2.gz	WFPVPLHYXPOCOH-VWLOTQADSA-N	0	0	492.572	3.839	50	30		JHEARN
C=CCn1c(SCC(=O)N2c3ccccc3NC(=O)C23CCCC3)nnc1-c1cccnc1	ZINC000014124211	555695961	/nfs/dbraw/zinc/69/59/61/555695961.db2.gz	XFQPZSHYTQMLOF-UHFFFAOYSA-N	0	0	460.563	3.916	50	30		JHEARN
Cc1nc(COc2ccccc2C(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)cs1	ZINC000014128916	555697864	/nfs/dbraw/zinc/69/78/64/555697864.db2.gz	YULYOAHIMWXXIG-UHFFFAOYSA-N	0	0	470.576	3.753	50	30		JHEARN
COc1ccc(OC)c(S(=O)(=O)NN=C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)c1	ZINC000020215665	555711753	/nfs/dbraw/zinc/71/17/53/555711753.db2.gz	NTWLDHXICNBDCA-UHFFFAOYSA-N	0	0	482.606	3.567	50	30		JHEARN
C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000020219653	555715194	/nfs/dbraw/zinc/71/51/94/555715194.db2.gz	BKIRLRRJQGLMNR-XMMPIXPASA-N	0	0	460.530	3.625	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC(C)C)cc2)cc1	ZINC000020228122	555718684	/nfs/dbraw/zinc/71/86/84/555718684.db2.gz	RAAGRJQGMDWAQV-RUZDIDTESA-N	0	0	494.588	3.783	50	30		JHEARN
CCCOc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	ZINC000020229859	555720364	/nfs/dbraw/zinc/72/03/64/555720364.db2.gz	JMWQVQFXTZBHTF-VWLOTQADSA-N	0	0	494.588	3.785	50	30		JHEARN
C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2[O-])[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000020309340	555765975	/nfs/dbraw/zinc/76/59/75/555765975.db2.gz	SBUHOMMDGJAFPB-NRFANRHFSA-N	0	0	461.474	3.594	50	30		JHEARN
Cc1c(C#N)c(=O)n(C)c(N2C[C@H](C)O[C@@H](C)C2)c1/C=C1\SC(=S)N(Cc2ccccc2)C1=O	ZINC000011614273	555790447	/nfs/dbraw/zinc/79/04/47/555790447.db2.gz	QMKZCWIQVHSOGF-PQZXLFSKSA-N	0	0	494.642	3.580	50	30		JHEARN
N#Cc1ccc(N2CCN(Cc3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)c([N+](=O)[O-])c1	ZINC000014328931	555794577	/nfs/dbraw/zinc/79/45/77/555794577.db2.gz	QAXJZRCCLHDBAA-UHFFFAOYSA-N	0	0	458.400	3.857	50	30		JHEARN
Cc1cccn2c1nc1c(cc(C#N)/c(=N\C(=O)c3ccc(F)cc3)n1CCCOC(C)C)c2=O	ZINC000011690733	555800002	/nfs/dbraw/zinc/80/00/02/555800002.db2.gz	MQIHDLBHKGDXSM-JJKYIXSRSA-N	0	0	473.508	3.525	50	30		JHEARN
N#Cc1ccc(CN2CCN(C(=O)c3nc(-c4cccs4)n(-c4ccc(F)cc4)n3)CC2)cc1	ZINC000022888059	555963398	/nfs/dbraw/zinc/96/33/98/555963398.db2.gz	DHJMIBIJXTXGHT-UHFFFAOYSA-N	0	0	472.549	3.965	50	30		JHEARN
CC1CCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(N4CCN(c5ccccc5)CC4)o3)cc2)CC1	ZINC000012421233	555978894	/nfs/dbraw/zinc/97/88/94/555978894.db2.gz	GYFCTKXOBNFDHS-UHFFFAOYSA-N	0	0	491.617	3.960	50	30		JHEARN
C=CCO[C@H](CN1CCN(S(=O)(=O)c2ccc(OC(F)F)cc2)CC1)c1cccc(OC)c1	ZINC000023305135	556039602	/nfs/dbraw/zinc/03/96/02/556039602.db2.gz	XLPZLADVIANUPV-JOCHJYFZSA-N	0	0	482.549	3.547	50	30		JHEARN
N#Cc1cccc(NC(=O)CN2N=C(c3ccccc3)c3cc(Cl)ccc3S2(=O)=O)c1	ZINC000015865234	556041354	/nfs/dbraw/zinc/04/13/54/556041354.db2.gz	NVHMCBRBBLJLJS-UHFFFAOYSA-N	0	0	450.907	3.607	50	30		JHEARN
N#Cc1ccc(CSc2ccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)cn2)cc1	ZINC000023329490	556042312	/nfs/dbraw/zinc/04/23/12/556042312.db2.gz	IWIPPBCWPLDDLY-UHFFFAOYSA-N	0	0	464.616	3.752	50	30		JHEARN
COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)c1	ZINC000015934783	556071939	/nfs/dbraw/zinc/07/19/39/556071939.db2.gz	WRZXBIKAFQCUNV-XDHUDOTRSA-N	0	0	473.529	3.884	50	30		JHEARN
COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)c1	ZINC000015934784	556072214	/nfs/dbraw/zinc/07/22/14/556072214.db2.gz	WRZXBIKAFQCUNV-BXKMTCNYSA-N	0	0	473.529	3.884	50	30		JHEARN
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3cccc([N+](=O)[O-])c3)ccc2O1	ZINC000015934764	556072230	/nfs/dbraw/zinc/07/22/30/556072230.db2.gz	OOCSGYWKKWHOTR-WAIKUNEKSA-N	0	0	488.500	3.783	50	30		JHEARN
COc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	ZINC000012574654	556074937	/nfs/dbraw/zinc/07/49/37/556074937.db2.gz	LUNATRFFEPNAKN-JOCHJYFZSA-N	0	0	470.953	3.649	50	30		JHEARN
C=CCc1ccc(OC[C@@H](O)CN2C(=O)N[C@@](C)(c3ccc(CCC)cc3)C2=O)c(OC)c1	ZINC000012900994	556126040	/nfs/dbraw/zinc/12/60/40/556126040.db2.gz	FXMJLGJRRAYRID-LVXARBLLSA-N	0	0	452.551	3.583	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(OC)c(OC)c1	ZINC000017045714	556211173	/nfs/dbraw/zinc/21/11/73/556211173.db2.gz	SYPDVLDUMJAFPD-QFIPXVFZSA-N	0	0	455.507	3.636	50	30		JHEARN
CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)c1	ZINC000018043955	556279383	/nfs/dbraw/zinc/27/93/83/556279383.db2.gz	OMOMFULMZJWZGT-MTJSOVHGSA-N	0	0	476.982	3.628	50	30		JHEARN
CC(=NNC(=N)S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O)c1ccc(F)cc1	ZINC000018101353	556288178	/nfs/dbraw/zinc/28/81/78/556288178.db2.gz	AHDLWWWFRAQELX-IMQYADFFSA-N	0	0	463.332	3.902	50	30		JHEARN
COC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1	ZINC000027533335	556293217	/nfs/dbraw/zinc/29/32/17/556293217.db2.gz	VBBOZJLFAYENPA-YCRPNKLZSA-N	0	0	465.502	3.570	50	30		JHEARN
COc1ccc(OC)c([C@@H]2C3C(=O)C[C@@H](c4ccc(OC)c(OC)c4)CC3=Nc3ncnn32)c1	ZINC000018198062	556304695	/nfs/dbraw/zinc/30/46/95/556304695.db2.gz	RNOAOOOAKNHSEN-IZHWHUGBSA-N	0	0	462.506	3.728	50	30		JHEARN
CCOc1ccc([C@H]2C3C(=O)C[C@H](c4ccc(OC)c(OC)c4)CC3=Nc3nc(N)nn32)cc1	ZINC000018198984	556306203	/nfs/dbraw/zinc/30/62/03/556306203.db2.gz	DZANNHDMSMNZPV-MWTRTKDXSA-N	0	0	461.522	3.692	50	30		JHEARN
C=CCn1c(COc2ccc(F)cc2)nnc1SCc1cccc(S(=O)(=O)N(C)C)c1	ZINC000013127970	556345540	/nfs/dbraw/zinc/34/55/40/556345540.db2.gz	BNONIFPPLROYJN-UHFFFAOYSA-N	0	0	462.572	3.725	50	30		JHEARN
C=CCn1c(SCc2coc(-c3ccc(Cl)cc3)n2)nnc1[C@H]1CCS(=O)(=O)C1	ZINC000029643501	556354703	/nfs/dbraw/zinc/35/47/03/556354703.db2.gz	YNWFPKQAMOABBK-AWEZNQCLSA-N	0	0	450.973	3.967	50	30		JHEARN
CCOc1cc(CN=Nc2ncc(F)c(N3CCOCC3)n2)ccc1Oc1nc(Cl)ncc1F	ZINC000031879905	556409358	/nfs/dbraw/zinc/40/93/58/556409358.db2.gz	FSMVIBBHLWPBMC-NCAUGAEKSA-N	0	0	491.886	3.672	50	30		JHEARN
COc1ccc(N2C[C@H](C(=O)Nc3ccc(Oc4ccccc4C#N)nc3)CC2=O)cc1OC	ZINC000032915382	556539027	/nfs/dbraw/zinc/53/90/27/556539027.db2.gz	BGSFXGFXJBLBMF-QGZVFWFLSA-N	0	0	458.474	3.754	50	30		JHEARN
CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(-c2nc3ccc(C)cc3s2)cc1	ZINC000008682481	562951447	/nfs/dbraw/zinc/95/14/47/562951447.db2.gz	HIAKOZJWUIGOAF-WLSHBCHJSA-N	0	0	457.602	3.893	50	30		JHEARN
C=CCN(C(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1nc(-c2ccccc2)cs1	ZINC000034858829	563117040	/nfs/dbraw/zinc/11/70/40/563117040.db2.gz	JCIVNYNONXFQPG-UHFFFAOYSA-N	0	0	482.631	3.579	50	30		JHEARN
Cc1ccc(C)c(NC(=O)[C@H](c2ccccc2)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1	ZINC000035361579	563120158	/nfs/dbraw/zinc/12/01/58/563120158.db2.gz	OGIHIJCWVBFJHA-SANMLTNESA-N	0	0	488.613	3.861	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2F)cc1C	ZINC000008433244	569589569	/nfs/dbraw/zinc/58/95/69/569589569.db2.gz	HSNISDFKZOROLS-XMMPIXPASA-N	0	0	480.536	3.609	50	30		JHEARN
Cc1cc(/C=C2/S/C(=N\c3ccccc3)NC2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1	ZINC000008555565	569592036	/nfs/dbraw/zinc/59/20/36/569592036.db2.gz	ODRSSOQWOHNABY-DEDYPNTBSA-N	0	0	452.561	3.633	50	30		JHEARN
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(OCC)cc2)cc1	ZINC000008722846	569599150	/nfs/dbraw/zinc/59/91/50/569599150.db2.gz	XVMGXLPSTFOPPV-UHFFFAOYSA-N	0	0	459.593	3.575	50	30		JHEARN
CCn1nc(C)c(CNC(=NC(=O)c2ccc(NC(C)=O)cc2)Nc2ccc(OC)cc2)c1C	ZINC000032971948	569604055	/nfs/dbraw/zinc/60/40/55/569604055.db2.gz	YPZSXVIVAZXOIS-UHFFFAOYSA-N	0	0	462.554	3.885	50	30		JHEARN
CCn1nc(C)c(CNC(=NC(=O)c2cc(OC)c(OC)c(OC)c2)Nc2ccccc2)c1C	ZINC000032972229	569604176	/nfs/dbraw/zinc/60/41/76/569604176.db2.gz	RAHGQAVNZRHGMK-UHFFFAOYSA-N	0	0	465.554	3.944	50	30		JHEARN
C=CCn1c2ccccc2n(Cc2ccc(C(=O)NCc3ccc(CC)cc3)cc2)c(=O)c1=O	ZINC000032977966	569606473	/nfs/dbraw/zinc/60/64/73/569606473.db2.gz	HDFXTWWXLMNOTP-UHFFFAOYSA-N	0	0	453.542	3.890	50	30		JHEARN
C[C@H]1C[C@H](C)CN(C2=C(NS(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)C1	ZINC000061868508	569609267	/nfs/dbraw/zinc/60/92/67/569609267.db2.gz	KSUCAOVDWMLSGP-GJZGRUSLSA-N	0	0	458.967	3.887	50	30		JHEARN
Cc1ccc(Cl)cc1N1CCN(C(Nc2ccc(C(=O)[O-])cc2)=[NH+]C[C@@H]2CCCO2)CC1	ZINC000063668500	569615931	/nfs/dbraw/zinc/61/59/31/569615931.db2.gz	JMKJFAWMOWPUPW-NRFANRHFSA-N	0	0	456.974	3.925	50	30		JHEARN
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1coc2ccc(C)cc2c1=O	ZINC000033782069	569634628	/nfs/dbraw/zinc/63/46/28/569634628.db2.gz	WGFXKZOKCJKUMM-JEWAVWJGSA-N	0	0	479.529	3.668	50	30		JHEARN
COc1ccccc1Oc1nc(N2CCOCC2)nc2c1CN(Cc1cccc(C#N)c1)CC2	ZINC000034755877	569656342	/nfs/dbraw/zinc/65/63/42/569656342.db2.gz	GRBJWSSJPNPZGL-UHFFFAOYSA-N	0	0	457.534	3.544	50	30		JHEARN
C=CCNC(=O)c1ccc(Oc2ccc(NS(=O)(=O)c3ccc(OC)c(OC)c3)cc2)nc1	ZINC000065063462	569656632	/nfs/dbraw/zinc/65/66/32/569656632.db2.gz	NSQOVILOKRUGPI-UHFFFAOYSA-N	0	0	469.519	3.608	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2ccc(F)cc2F)nc2nc(N(CC)CC)sc2c1=O	ZINC000065320034	569674402	/nfs/dbraw/zinc/67/44/02/569674402.db2.gz	VGHGFGSUONDMFH-UHFFFAOYSA-N	0	0	465.551	3.894	50	30		JHEARN
C=CCNc1nc2c(C)cccn2c(=O)c1/C=C1/SC(=S)N(Cc2ccc3c(c2)OCO3)C1=O	ZINC000035190026	569678032	/nfs/dbraw/zinc/67/80/32/569678032.db2.gz	JGJXPHKQBAJRSP-YBFXNURJSA-N	0	0	492.582	3.731	50	30		JHEARN
O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1cn(-c2ccccc2)nc1-c1cccnc1	ZINC000035310637	569680076	/nfs/dbraw/zinc/68/00/76/569680076.db2.gz	SBIVHJKUKFSBBQ-UHFFFAOYSA-N	0	0	486.557	3.657	50	30		JHEARN
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)ON1C(=O)CCC1=O	ZINC000070700004	569695787	/nfs/dbraw/zinc/69/57/87/569695787.db2.gz	DJWFGVOOMBXVAG-BEOOSWCLSA-N	0	0	485.577	3.818	50	30	biogenic	JHEARN
Cc1ncsc1C(=O)NC1CCN(CC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccccc2)CC1	ZINC000078718375	569706387	/nfs/dbraw/zinc/70/63/87/569706387.db2.gz	YNQWFTRRIDTADZ-UHFFFAOYSA-N	0	0	476.606	3.564	50	30		JHEARN
CC[C@H](C)[C@H](NC(=O)Nc1cccc(C#N)c1)C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1	ZINC000035729433	569709080	/nfs/dbraw/zinc/70/90/80/569709080.db2.gz	RSNKGIKQOLNQET-DJJJIMSYSA-N	0	0	478.534	3.980	50	30		JHEARN
C#CCOc1ccc([C@H]2CC(=O)Nc3nc(SCc4ccc(F)cc4)[nH]c(=O)c32)cc1OC	ZINC000086057744	569717416	/nfs/dbraw/zinc/71/74/16/569717416.db2.gz	BDYCQCFQVCMXEE-QGZVFWFLSA-N	0	0	465.506	3.696	50	30		JHEARN
C#CCOc1ccc([C@H]2CC(=O)Nc3nc(SCc4ccccc4F)[nH]c(=O)c32)cc1OC	ZINC000086057630	569717452	/nfs/dbraw/zinc/71/74/52/569717452.db2.gz	PQAWFDFVVPRGQD-MRXNPFEDSA-N	0	0	465.506	3.696	50	30		JHEARN
C[C@H]1CCCN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)C1	ZINC000095547051	569727318	/nfs/dbraw/zinc/72/73/18/569727318.db2.gz	FARBCTAYWWFVGC-AWEZNQCLSA-N	0	0	489.391	3.750	50	30		JHEARN
CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCO	ZINC000095784968	569728905	/nfs/dbraw/zinc/72/89/05/569728905.db2.gz	OJCFEGKCRWEVSN-UHFFFAOYSA-N	0	0	450.657	3.999	50	30		JHEARN
N#CCCSc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	ZINC000095953434	569731608	/nfs/dbraw/zinc/73/16/08/569731608.db2.gz	OMAMPSZXAMFNNS-UHFFFAOYSA-N	0	0	487.603	3.503	50	30		JHEARN
Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CN2CCN(Cc3nc4ccccc4s3)CC2)c1C#N	ZINC000096923351	569743719	/nfs/dbraw/zinc/74/37/19/569743719.db2.gz	QAWUBTYHRAZZIR-FQEVSTJZSA-N	0	0	492.649	3.522	50	30		JHEARN
CCOC(=O)CCN1C/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)C1	ZINC000097296539	569744804	/nfs/dbraw/zinc/74/48/04/569744804.db2.gz	RRRBAHMLURRZAB-AYKLPDECSA-N	0	0	465.462	3.808	50	30		JHEARN
Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(F)cc1	ZINC000097966994	569748039	/nfs/dbraw/zinc/74/80/39/569748039.db2.gz	CCQCHSLNPQPGDV-QFIPXVFZSA-N	0	0	459.481	3.647	50	30		JHEARN
CCCCCCCCCCn1c(CN2CCN(c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000097993271	569748798	/nfs/dbraw/zinc/74/87/98/569748798.db2.gz	SGMTXLQTDWOIBV-UHFFFAOYSA-N	0	0	494.684	3.897	50	30		JHEARN
CCCCOc1ccc(N2C(=O)C[C@H](SC(=N)NN=Cc3ccc(N(C)C)cc3)C2=O)cc1	ZINC000100026809	569751463	/nfs/dbraw/zinc/75/14/63/569751463.db2.gz	DMEURRWKWQIFHP-AUEUWSLNSA-N	0	0	467.595	3.855	50	30		JHEARN
CCCCCCCCN1C(=O)C(=CNc2ccc(S(N)(=O)=O)cc2)C(=O)N(CCCC)C1=O	ZINC000100167861	569754707	/nfs/dbraw/zinc/75/47/07/569754707.db2.gz	ACYWXFJOBQLYOO-JZJYNLBNSA-N	0	0	478.615	3.581	50	30		JHEARN
O=C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(F)(F)[C@]1(F)OC(F)(F)C(F)(F)C1(F)F	ZINC000100803781	569770490	/nfs/dbraw/zinc/77/04/90/569770490.db2.gz	YNHBNZSFNZGDQC-NSHDSACASA-N	0	0	457.161	3.636	50	30		JHEARN
COC(=O)c1ccc(NC2=CC(=NS(=O)(=O)c3cccs3)c3ccccc3C2=O)cc1	ZINC000100822310	569771552	/nfs/dbraw/zinc/77/15/52/569771552.db2.gz	BWRDRJXLTAYQCR-MOHJPFBDSA-N	0	0	452.513	3.905	50	30		JHEARN
Cc1ccc(N2/C(=N\C(=O)c3ccc(Br)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000100879761	569774135	/nfs/dbraw/zinc/77/41/35/569774135.db2.gz	JPGIZRDFORGMQJ-GFGLJSBJSA-N	0	0	465.394	3.673	50	30		JHEARN
C=CCNS(=O)(=O)c1ccc(C(=O)N[C@H](COc2ccccc2F)c2ccccc2)cc1	ZINC000036397038	569775162	/nfs/dbraw/zinc/77/51/62/569775162.db2.gz	QIXKMLMPYHRBEC-JOCHJYFZSA-N	0	0	454.523	3.840	50	30		JHEARN
CCCCCCCN1c2ccccc2/C(=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)C1=O	ZINC000100921609	569775887	/nfs/dbraw/zinc/77/58/87/569775887.db2.gz	NOLWPEGGDKQKFD-IJYGLTAASA-N	0	0	478.661	3.762	50	30		JHEARN
C=CCn1c(SCc2ccc(C(=O)N3CCOCC3)cc2)nnc1-c1ccccc1[N+](=O)[O-]	ZINC000037398820	569787430	/nfs/dbraw/zinc/78/74/30/569787430.db2.gz	HHJCNPYAVHOGRT-UHFFFAOYSA-N	0	0	465.535	3.804	50	30		JHEARN
CCNC(=O)[C@]1(OCc2ccccc2C#N)C[C@H]2OC(C)(C)O[C@H]2[C@@H](OCc2ccc(F)cc2)C1	ZINC000037422139	569788745	/nfs/dbraw/zinc/78/87/45/569788745.db2.gz	DUGDUWFWDDBMRM-AALWMKDKSA-N	0	0	482.552	3.988	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000101286984	569789199	/nfs/dbraw/zinc/78/91/99/569789199.db2.gz	DZBZWTQELGOVIC-ZHHPLPSFSA-N	0	0	488.500	3.868	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(Cl)c2)cc1	ZINC000101287826	569789675	/nfs/dbraw/zinc/78/96/75/569789675.db2.gz	FIXQWLROKUMBQO-ZHHPLPSFSA-N	0	0	482.964	3.659	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1cc2c(cc1[N+](=O)[O-])OCO2	ZINC000101906542	569807763	/nfs/dbraw/zinc/80/77/63/569807763.db2.gz	IXVAVZCUSOQYEZ-MPZARTNMSA-N	0	0	451.435	3.554	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(OC)cc1OC	ZINC000101918674	569807840	/nfs/dbraw/zinc/80/78/40/569807840.db2.gz	MMUKTECHWONOGB-ZQQNNKCXSA-N	0	0	483.561	3.803	50	30		JHEARN
CCCOc1ccc([C@@H]2C(C(=O)OCCOCC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc1	ZINC000102010147	569809070	/nfs/dbraw/zinc/80/90/70/569809070.db2.gz	OTEHOHLNSOGNCY-FQQGMQMYSA-N	0	0	485.577	3.668	50	30		JHEARN
Cc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000102169810	569810508	/nfs/dbraw/zinc/81/05/08/569810508.db2.gz	PHVQPQAILLPVGM-IUKMQXEJSA-N	0	0	478.589	3.784	50	30		JHEARN
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)cc1	ZINC000102170237	569810757	/nfs/dbraw/zinc/81/07/57/569810757.db2.gz	CUROWNMDCFDXLP-HOGKFDNTSA-N	0	0	470.591	3.537	50	30		JHEARN
Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)ccc1OCC(C)C	ZINC000102175634	569810863	/nfs/dbraw/zinc/81/08/63/569810863.db2.gz	KCYNNDKDKZFJDM-IUKMQXEJSA-N	0	0	493.604	3.569	50	30		JHEARN
COc1cc(C(N)=NOCC(=O)Nc2ccc(Br)c(C)c2)ccc1OC(F)F	ZINC000039969545	569812686	/nfs/dbraw/zinc/81/26/86/569812686.db2.gz	JSYIQVFWSRLESE-UHFFFAOYSA-N	0	0	458.259	3.643	50	30		JHEARN
COc1ccc(NC(=O)/C=C2\S/C(=N\Cc3cccnc3)N(Cc3cccnc3)C2=O)cc1	ZINC000102521777	569813883	/nfs/dbraw/zinc/81/38/83/569813883.db2.gz	APZYINXMHCFSMQ-UILYKIRISA-N	0	0	459.531	3.639	50	30		JHEARN
C#Cc1cccc(NC(=O)CNC(=O)CCn2cnc3scc(-c4ccc(C)cc4)c3c2=O)c1	ZINC000040151968	569820075	/nfs/dbraw/zinc/82/00/75/569820075.db2.gz	XGDMJXXJOSEXLW-UHFFFAOYSA-N	0	0	470.554	3.560	50	30		JHEARN
Cc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000102928865	569827344	/nfs/dbraw/zinc/82/73/44/569827344.db2.gz	UJJLDAVZBNAMCN-SBXHHDGASA-N	0	0	460.530	3.885	50	30		JHEARN
CCCCCCCC(=O)N1CCN(C(=O)[C@H](NC(=O)c2ccc(OC)cc2)[C@H](C)CC)CC1	ZINC000102992234	569830795	/nfs/dbraw/zinc/83/07/95/569830795.db2.gz	TWVZZQLSHQCAEW-HYBUGGRVSA-N	0	0	459.631	3.871	50	30		JHEARN
Cc1ccc(NC(=NC(=O)c2ccc(CN3CCOCC3)cc2)NCc2ccncc2)cc1C	ZINC000045940512	569840418	/nfs/dbraw/zinc/84/04/18/569840418.db2.gz	WKNTVPMKHRKXDM-UHFFFAOYSA-N	0	0	457.578	3.929	50	30		JHEARN
O=C([O-])c1cccc(NC(=[NH+]Cc2ccc(F)cc2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1	ZINC000046021769	569842422	/nfs/dbraw/zinc/84/24/22/569842422.db2.gz	DKMQYDNZSUSQDY-UHFFFAOYSA-N	0	0	490.535	3.848	50	30		JHEARN
O=C(c1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)c(Cl)c1	ZINC000104200430	569842965	/nfs/dbraw/zinc/84/29/65/569842965.db2.gz	ALVNCIQERKBVMM-LFVOPCPISA-N	0	0	465.333	3.730	50	30		JHEARN
O=C(c1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)c(Cl)c1	ZINC000104200429	569843019	/nfs/dbraw/zinc/84/30/19/569843019.db2.gz	ALVNCIQERKBVMM-WOOAAIBNSA-N	0	0	465.333	3.730	50	30		JHEARN
COC(=O)c1ccc(C(=O)N=C(NCc2cccnc2)Nc2ccc(OC)c(Cl)c2)cc1	ZINC000046128018	569844741	/nfs/dbraw/zinc/84/47/41/569844741.db2.gz	HSWXBOPDTFLZQH-UHFFFAOYSA-N	0	0	452.898	3.928	50	30		JHEARN
N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)COc2ccc(C(=O)c3ccccc3)cc2)CC1	ZINC000049590257	569849206	/nfs/dbraw/zinc/84/92/06/569849206.db2.gz	MCVRTZMKJPUHGF-VWLOTQADSA-N	0	0	457.505	3.845	50	30		JHEARN
CCOc1ccccc1C(=O)/N=c1\c(C#N)cc2c(nc3c(C)cccn3c2=O)n1CCCOC(C)C	ZINC000050546077	569850261	/nfs/dbraw/zinc/85/02/61/569850261.db2.gz	KCNIERHWHUKVMX-QCKNELIISA-N	0	0	499.571	3.784	50	30		JHEARN
C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34CN=Nc3ccccc3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	ZINC000118921705	569863591	/nfs/dbraw/zinc/86/35/91/569863591.db2.gz	XQYWJIDANYBAFF-XSRZFDHBSA-N	0	0	494.632	3.797	50	30	biogenic	JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3cccs3)C2)[C@@H]1c1ccc(F)cc1	ZINC000217618248	569880599	/nfs/dbraw/zinc/88/05/99/569880599.db2.gz	ZXTHEULJPWVCSJ-CWFSZBLJSA-N	0	0	455.507	3.821	50	30		JHEARN
CCOc1ccc([C@@H]2[C@@H](C(=O)OC)C(=O)C(C(=O)OC)[C@@H](c3ccc(C#N)cc3)C2(C#N)C#N)cc1	ZINC000221572458	569883742	/nfs/dbraw/zinc/88/37/42/569883742.db2.gz	MAIWVGLDMMNKHL-DNVJHFABSA-N	0	0	485.496	3.646	50	30		JHEARN
C[C@H]1COC[C@H](C)N1CN1c2ccccc2/C(=N/c2ccc(I)cc2)C1=O	ZINC000226761021	570038346	/nfs/dbraw/zinc/03/83/46/570038346.db2.gz	GJJPPYGYWAGMIG-RUPNNXLASA-N	0	0	475.330	3.825	50	30		JHEARN
Cc1ccc(S(=O)(=O)O[C@H]2[C@@H]3OC4(CCCCC4)O[C@H]3O[C@H]2[C@@H]2COC3(CCCCC3)O2)cc1	ZINC000230223916	570046295	/nfs/dbraw/zinc/04/62/95/570046295.db2.gz	WAVQVKLUPFTZDO-USWKJHDZSA-N	0	0	494.606	3.945	50	30		JHEARN
C=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@]2(C)[C@@H]1C[C@H](OC(C)=O)C1=CCOC1=O	ZINC000252428098	570080361	/nfs/dbraw/zinc/08/03/61/570080361.db2.gz	PUIQSQQJZQROJF-ZLSHEYHLSA-N	0	0	476.566	3.675	50	30		JHEARN
CCOc1c(Br)cc(C=NNS(=O)(=O)c2ccccc2)cc1Br	ZINC000252610568	570086059	/nfs/dbraw/zinc/08/60/59/570086059.db2.gz	ICROCCLVEXCDEE-UHFFFAOYSA-N	0	0	462.163	3.923	50	30		JHEARN
COc1ccc(Br)cc1CN=Nc1nc(NCc2ccccc2)nc(N2CCOCC2)n1	ZINC000252624166	570087905	/nfs/dbraw/zinc/08/79/05/570087905.db2.gz	PICKASZSLBCHSG-UHFFFAOYSA-N	0	0	498.385	3.537	50	30		JHEARN
COc1ccc(C=c2sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(C)=O)=C(C)N=3)c2ccccc12	ZINC000252667392	570091133	/nfs/dbraw/zinc/09/11/33/570091133.db2.gz	CYTCYAFMFFPTSB-SANMLTNESA-N	0	0	484.577	3.995	50	30		JHEARN
C=CCOc1c(I)cc(C=c2sc3nc4ccccc4n3c2=O)cc1OC	ZINC000252673932	570093109	/nfs/dbraw/zinc/09/31/09/570093109.db2.gz	RNLONPWYHCGMNT-UHFFFAOYSA-N	0	0	490.322	3.635	50	30		JHEARN
COC(=O)c1ccc(C=Nn2c(N)c(S(=O)(=O)c3ccc(C)cc3)c3nc4ccccc4nc32)cc1	ZINC000334157968	570184132	/nfs/dbraw/zinc/18/41/32/570184132.db2.gz	CSNBPOAGMQMOKD-OLLLEEFCSA-N	0	0	499.552	3.759	50	30		JHEARN
O=C(N=C1SC2=C(CCCC2)C1C(=O)N[C@@H]1CCS(=O)(=O)C1)c1ccc(Cl)cc1	ZINC000334158080	570184221	/nfs/dbraw/zinc/18/42/21/570184221.db2.gz	NFPCGCPHAIAUDD-QRTOJKOQSA-N	0	0	452.985	4.000	50	30		JHEARN
CCOc1cc(C=Nn2c(N)c(S(=O)(=O)c3ccccc3)c3nc4ccccc4nc32)ccc1O	ZINC000334157982	570184247	/nfs/dbraw/zinc/18/42/47/570184247.db2.gz	FBEGFQDMRZQBNM-UHFFFAOYSA-N	0	0	487.541	3.768	50	30		JHEARN
N#Cc1nc2c(nc1C#N)n(Nc1cccc(Cl)c1)c(N)c2S(=O)(=O)c1ccc(Cl)cc1	ZINC000001907198	194154779	/nfs/dbraw/zinc/15/47/79/194154779.db2.gz	CQHPWGQQERADRN-UHFFFAOYSA-N	0	0	484.328	3.772	50	30		JHEARN
CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c1	ZINC000003371220	194305542	/nfs/dbraw/zinc/30/55/42/194305542.db2.gz	WVXDQPNTKVPQNC-HNNXBMFYSA-N	0	0	489.619	3.571	50	30		JHEARN
CCOc1cc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)ccc1OC(C)=O	ZINC000005225806	194404005	/nfs/dbraw/zinc/40/40/05/194404005.db2.gz	ZPMCYQPDXGRAFB-KOSHJBKYSA-N	0	0	469.534	3.701	50	30	biogenic	JHEARN
C[C@@H]1CN(c2oc(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)nc2C#N)C[C@@H](C)O1	ZINC000009158025	194574440	/nfs/dbraw/zinc/57/44/40/194574440.db2.gz	YPVFASATRXVERZ-SMZSATKYSA-N	0	0	454.577	3.604	50	30		JHEARN
CCCn1c(CCC(=O)Nc2ccc(C#N)cc2)nc2cc(S(=O)(=O)N3CCCC3)ccc21	ZINC000009731514	194930691	/nfs/dbraw/zinc/93/06/91/194930691.db2.gz	CHDSUNNDNXSZRV-UHFFFAOYSA-N	0	0	465.579	3.674	50	30		JHEARN
COc1cc(NC(=O)C2=C(C)Nc3ncnn3[C@H]2c2ccc(C#N)cc2)c(OC)cc1Cl	ZINC000009892439	195016027	/nfs/dbraw/zinc/01/60/27/195016027.db2.gz	ZSRUFKJKKHHBOY-FQEVSTJZSA-N	0	0	450.886	3.748	50	30		JHEARN
C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)N3CCCN(Cc4ccc(C#N)cc4)CC3)cc2)C1	ZINC000009883198	195011479	/nfs/dbraw/zinc/01/14/79/195011479.db2.gz	LPKLSLANWOIVMQ-FGZHOGPDSA-N	0	0	494.661	3.573	50	30		JHEARN
Fc1ccccc1COc1ccccc1CN=Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1	ZINC000012650347	195075649	/nfs/dbraw/zinc/07/56/49/195075649.db2.gz	DPJUXVXEFJXDPW-MTDXEUNCSA-N	0	0	491.571	3.863	50	30		JHEARN
C[C@H]1CCC[C@H](C)N1C(=O)COc1ccc(C(=O)OCC(=O)Nc2sccc2C#N)cc1	ZINC000012667541	195081738	/nfs/dbraw/zinc/08/17/38/195081738.db2.gz	CBAAUUXIGOAHKL-HOTGVXAUSA-N	0	0	455.536	3.584	50	30		JHEARN
CC(C)Cc1ccc([C@@H](C)NC(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1	ZINC000012757568	195109166	/nfs/dbraw/zinc/10/91/66/195109166.db2.gz	YJMQZERHVHEVEK-LJQANCHMSA-N	0	0	454.596	3.534	50	30		JHEARN
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CC1	ZINC000012765466	195113446	/nfs/dbraw/zinc/11/34/46/195113446.db2.gz	HFVXONUIKQCTST-UHFFFAOYSA-N	0	0	451.914	3.691	50	30		JHEARN
Cc1ccc(-c2ccsc2C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1	ZINC000012852938	195155711	/nfs/dbraw/zinc/15/57/11/195155711.db2.gz	RGVHPBBJSSQHAQ-UHFFFAOYSA-N	0	0	451.573	3.742	50	30		JHEARN
O=C(Cc1ccc(N(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)NO	ZINC000020665105	195198216	/nfs/dbraw/zinc/19/82/16/195198216.db2.gz	ZONLJAJEJFXZOS-UHFFFAOYSA-N	0	0	475.910	3.692	50	30		JHEARN
COCc1cc(C)nc(OCC2=NN(C(C)=O)[C@@H](c3ccc(-c4ccccc4[N+](=O)[O-])o3)O2)c1C#N	ZINC000021091321	195274805	/nfs/dbraw/zinc/27/48/05/195274805.db2.gz	KLNKQXBOXPLBLU-XMMPIXPASA-N	0	0	491.460	3.846	50	30		JHEARN
Cc1cccc(NC(=O)CSc2nc(N3CCOCC3)c3c(c2C#N)CC(C)(C)OC3)c1	ZINC000021150637	195282381	/nfs/dbraw/zinc/28/23/81/195282381.db2.gz	WTYRLLMUVPAHAE-UHFFFAOYSA-N	0	0	452.580	3.680	50	30		JHEARN
Cc1cc(C)n(CC(=O)Nc2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2)c(=O)c1C#N	ZINC000021354586	195297323	/nfs/dbraw/zinc/29/73/23/195297323.db2.gz	AJJNFCMKXCQUPN-UHFFFAOYSA-N	0	0	462.937	3.601	50	30		JHEARN
CC(C)N(C)S(=O)(=O)c1cccc(C(=O)N(Cc2ccc(C#N)cc2)CC(F)(F)F)c1	ZINC000059265091	195396498	/nfs/dbraw/zinc/39/64/98/195396498.db2.gz	ZTSXGVAKMSYNOG-UHFFFAOYSA-N	0	0	453.486	3.792	50	30		JHEARN
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1	ZINC000102508374	130162600	/nfs/dbraw/zinc/16/26/00/130162600.db2.gz	ATHMHWHCEUSLMS-HOGKFDNTSA-N	0	0	465.481	3.551	50	30		JHEARN
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)c1C	ZINC000102534573	130188809	/nfs/dbraw/zinc/18/88/09/130188809.db2.gz	YXUCJMGWYXTQHU-HFEWCJDKSA-N	0	0	477.492	3.964	50	30		JHEARN
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)c1C	ZINC000102534580	130188819	/nfs/dbraw/zinc/18/88/19/130188819.db2.gz	YXUCJMGWYXTQHU-IAMBOQNYSA-N	0	0	477.492	3.964	50	30		JHEARN
COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2ccnc2)c(OC)c1	ZINC000102535216	130189847	/nfs/dbraw/zinc/18/98/47/130189847.db2.gz	MOHRPBQYKXBRSS-AYWGPLOBSA-N	0	0	461.518	3.721	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000102547308	130201592	/nfs/dbraw/zinc/20/15/92/130201592.db2.gz	UVXUQOCGJHAAEE-JBCNATCCSA-N	0	0	454.479	3.840	50	30		JHEARN
COc1ccc(OC)c([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccco2)c1	ZINC000102581457	130216535	/nfs/dbraw/zinc/21/65/35/130216535.db2.gz	YTHWLPINFJFTSA-JBCNATCCSA-N	0	0	464.430	3.827	50	30		JHEARN
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(OC)c(OC)c2)nc1C	ZINC000102707733	130254483	/nfs/dbraw/zinc/25/44/83/130254483.db2.gz	JAFDKYHKSHPGOJ-WOOAAIBNSA-N	0	0	494.525	3.882	50	30		JHEARN
COc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1OC	ZINC000102723564	130268595	/nfs/dbraw/zinc/26/85/95/130268595.db2.gz	NULSFNAWPCEPPB-MOBKVPTQSA-N	0	0	461.518	3.721	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(OC)c(OC)c2)cc1	ZINC000102725202	130269885	/nfs/dbraw/zinc/26/98/85/130269885.db2.gz	GPHBYMJLLKCRRO-MRJHHRETSA-N	0	0	450.447	3.635	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)cc1	ZINC000102729645	130273412	/nfs/dbraw/zinc/27/34/12/130273412.db2.gz	JZBIVTPQHPRHPM-SBXHHDGASA-N	0	0	472.497	3.873	50	30		JHEARN
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2F)c1C	ZINC000102872605	130344187	/nfs/dbraw/zinc/34/41/87/130344187.db2.gz	KOGVPGZODLVKAU-HFEWCJDKSA-N	0	0	494.523	3.656	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cc(OC)ccc2OC)cc1	ZINC000102876585	130348608	/nfs/dbraw/zinc/34/86/08/130348608.db2.gz	JLHXWWBUFBZBCE-AYWGPLOBSA-N	0	0	460.486	3.729	50	30		JHEARN
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC)cc2)cc1	ZINC000102878328	130352162	/nfs/dbraw/zinc/35/21/62/130352162.db2.gz	ZRDTZFIOSJWMAH-NPJIAGGLSA-N	0	0	494.588	3.628	50	30		JHEARN
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(OC)cc2OC)cc1	ZINC000102890394	130371527	/nfs/dbraw/zinc/37/15/27/130371527.db2.gz	GMRITRGXDAOGOS-SBXHHDGASA-N	0	0	482.577	3.866	50	30		JHEARN
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2F)c1C	ZINC000102926659	130398242	/nfs/dbraw/zinc/39/82/42/130398242.db2.gz	GNPISHHCWOOVMW-HFEWCJDKSA-N	0	0	477.492	3.964	50	30		JHEARN
C#CCOc1cc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3ccccc3)n2)ccc1OC	ZINC000015868017	518318921	/nfs/dbraw/zinc/31/89/21/518318921.db2.gz	KFZUBDXXOBIDJF-LJQANCHMSA-N	0	0	466.501	3.527	50	30		JHEARN
C#CCOc1ccc([C@@H]2CC(=O)Nc3c2cnn3-c2nc3ccc(OC)cc3s2)cc1OC	ZINC000033088187	518327988	/nfs/dbraw/zinc/32/79/88/518327988.db2.gz	TXSLFPMKXBJHNQ-INIZCTEOSA-N	0	0	460.515	3.985	50	30		JHEARN
CC(N=Nc1nc2c(c(=O)n(Cc3ccccc3)c(=O)n2C)n1Cc1ccccc1)c1ccc(O)cc1	ZINC000005297485	518468946	/nfs/dbraw/zinc/46/89/46/518468946.db2.gz	JJHSGLYFGKUQHT-NDZAJKAJSA-N	0	0	494.555	3.535	50	30		JHEARN
CC(CCc1ccccc1)N=Nc1nc2c(c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)n1C	ZINC000009465013	518475573	/nfs/dbraw/zinc/47/55/73/518475573.db2.gz	BSWBTMHUVVFOAK-YUMHPJSZSA-N	0	0	464.957	3.556	50	30		JHEARN
C=C(C)CN(CC)C(=O)c1cn(CCc2ccccn2)cc(C(=O)NCc2ccc(C)cc2)c1=O	ZINC000012471036	518596788	/nfs/dbraw/zinc/59/67/88/518596788.db2.gz	YMSBVRFWRILFLO-UHFFFAOYSA-N	0	0	472.589	3.763	50	30		JHEARN
C=C(C)CN(CC)C(=O)c1cn(CCOC)cc(C(=O)NCC2(c3ccccc3)CCCC2)c1=O	ZINC000011869556	518598261	/nfs/dbraw/zinc/59/82/61/518598261.db2.gz	KFOSQZVIKBRVCR-UHFFFAOYSA-N	0	0	479.621	3.775	50	30		JHEARN
C=C1CC[C@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@@]2(C)[C@H]1C/C=C1/C(=O)OC[C@H]1OC(C)=O	ZINC000015415110	518664565	/nfs/dbraw/zinc/66/45/65/518664565.db2.gz	KJFJXGDQSMGFTO-KGEHZWBHSA-N	0	0	476.566	3.675	50	30	biogenic	JHEARN
C=CCC[C@@H](O)CN(CCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1	ZINC000036309438	518716867	/nfs/dbraw/zinc/71/68/67/518716867.db2.gz	BRBIXWAJSZYFIA-QPPBQGQZSA-N	0	0	472.651	3.837	50	30		JHEARN
C=CCC[C@@H](O)CN(CCOC)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1	ZINC000036309437	518716981	/nfs/dbraw/zinc/71/69/81/518716981.db2.gz	BRBIXWAJSZYFIA-ZJSXRUAMSA-N	0	0	472.651	3.837	50	30		JHEARN
C=CCN(CC(=O)N1CCCN(c2ccc(-c3ccccc3)nn2)CC1)C(=O)c1ccc(F)cc1	ZINC000036072761	518746892	/nfs/dbraw/zinc/74/68/92/518746892.db2.gz	NFIUYFQAESJAKG-UHFFFAOYSA-N	0	0	473.552	3.650	50	30		JHEARN
C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1)C(=O)NC(C)C	ZINC000036122395	518753932	/nfs/dbraw/zinc/75/39/32/518753932.db2.gz	HMEFFUUPGBXVGX-OAQYLSRUSA-N	0	0	457.596	3.868	50	30		JHEARN
C=CCN(CC(=O)Nc1ccc(N2CCN(C(=O)Nc3cccc(C)c3)CC2)cc1)C(=O)C1CC1	ZINC000036013505	518756860	/nfs/dbraw/zinc/75/68/60/518756860.db2.gz	TVHRVRAQRXPVEK-UHFFFAOYSA-N	0	0	475.593	3.712	50	30		JHEARN
C=CCN(Cc1cnc(S(=O)(=O)Cc2ccc(C)cc2)n1CCOC)C(=O)c1cccs1	ZINC000036042630	518791747	/nfs/dbraw/zinc/79/17/47/518791747.db2.gz	IQCDNOMKGKWDRB-UHFFFAOYSA-N	0	0	473.620	3.702	50	30		JHEARN
C=CCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCc3ccccc3C2)SC1=S	ZINC000002403789	518824479	/nfs/dbraw/zinc/82/44/79/518824479.db2.gz	DAAKHPZIMKIPJQ-RGEXLXHISA-N	0	0	460.584	3.644	50	30		JHEARN
C=CCN1C(=O)N(c2ccc(Cl)cc2)C(=O)[C@@H]1CC(=O)Nc1cccc(C(=O)OCC)c1	ZINC000009288091	518836671	/nfs/dbraw/zinc/83/66/71/518836671.db2.gz	SSVSQAPFJDCOLT-IBGZPJMESA-N	0	0	455.898	3.869	50	30		JHEARN
C=CCN1C(=O)c2ccccc2N[C@@H]1c1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1	ZINC000009548476	518852126	/nfs/dbraw/zinc/85/21/26/518852126.db2.gz	VNKVGHISXNFXBB-DEOSSOPVSA-N	0	0	479.558	3.720	50	30		JHEARN
C=CCN1C(=S)N(c2ccc(C(=O)OCC)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(OCC)cc1	ZINC000016319679	518852413	/nfs/dbraw/zinc/85/24/13/518852413.db2.gz	QFTMOTJORCVAOW-OAQYLSRUSA-N	0	0	481.574	3.779	50	30		JHEARN
C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@]21C(=O)OCc1cc(=O)oc2cc(C)c(C)cc12	ZINC000018760865	518852833	/nfs/dbraw/zinc/85/28/33/518852833.db2.gz	MDSISWZRRDVSCN-HHHXNRCGSA-N	0	0	472.497	3.618	50	30		JHEARN
C=CCN1C2=C(C(=O)N([C@H](C)C(=O)NCC(C)C)C2)[C@@H](c2cccc(Oc3ccccc3)c2)NC1=O	ZINC000035969301	518857681	/nfs/dbraw/zinc/85/76/81/518857681.db2.gz	QNFGMCRHNHCDAC-KBMIEXCESA-N	0	0	488.588	3.988	50	30		JHEARN
C=CCN1CCN(C(=O)COc2ccc3c(c2)[C@H](c2ccccc2)N(C(=O)C(C)(C)C)CC3)CC1	ZINC000034685583	518861564	/nfs/dbraw/zinc/86/15/64/518861564.db2.gz	WBBWTLUYMGMGCU-MHZLTWQESA-N	0	0	475.633	3.916	50	30		JHEARN
C=CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(Cl)cc1)=C(O)C(=O)N2CCCOC	ZINC000009556937	518877453	/nfs/dbraw/zinc/87/74/53/518877453.db2.gz	HMLVWXMASQLHON-VWLOTQADSA-N	0	0	466.921	3.642	50	30		JHEARN
C=CCN1c2ccccc2[C@]2(c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCOC)C1=O	ZINC000009431961	518880247	/nfs/dbraw/zinc/88/02/47/518880247.db2.gz	PUVRZKVPRYAFBE-MHZLTWQESA-N	0	0	458.514	3.678	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1	ZINC000009339670	518969632	/nfs/dbraw/zinc/96/96/32/518969632.db2.gz	CRDFOCQBEBJNJF-FGGAIWKESA-N	0	0	480.973	3.626	50	30		JHEARN
CC(C)(C)c1ccc(C(=O)NCCC(=O)N2CCN([C@H](C#N)c3ccc(F)cc3)CC2)cc1	ZINC000016152746	519017469	/nfs/dbraw/zinc/01/74/69/519017469.db2.gz	WHFHXJJGCAXQGY-HSZRJFAPSA-N	0	0	450.558	3.652	50	30		JHEARN
C=CCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)N2CCCC2)C1=O	ZINC000009234179	519018743	/nfs/dbraw/zinc/01/87/43/519018743.db2.gz	CKUKBOIPXSWWGJ-LFIBNONCSA-N	0	0	451.342	3.673	50	30		JHEARN
C=CCOc1cccc(C(=O)N2CCc3c(cnc(C)c3CNS(=O)(=O)c3cccs3)C2)c1	ZINC000011910279	519052784	/nfs/dbraw/zinc/05/27/84/519052784.db2.gz	YRLDUVQDDCDZPW-UHFFFAOYSA-N	0	0	483.615	3.693	50	30		JHEARN
C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	ZINC000009233735	519058847	/nfs/dbraw/zinc/05/88/47/519058847.db2.gz	ARBIASFGMWTFBA-SBXHHDGASA-N	0	0	480.536	3.535	50	30		JHEARN
C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1cc(OC)c(OC)c(OC)c1)C1=C(CCCC1=O)N2	ZINC000006143642	519080475	/nfs/dbraw/zinc/08/04/75/519080475.db2.gz	MFRLDTRICWQJAD-QGZVFWFLSA-N	0	0	455.536	3.638	50	30		JHEARN
C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)N1CCCc2ccccc21	ZINC000009302342	519181931	/nfs/dbraw/zinc/18/19/31/519181931.db2.gz	PNMZAVPCDVFYER-UHFFFAOYSA-N	0	0	461.591	3.774	50	30		JHEARN
C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1	ZINC000000687796	519191879	/nfs/dbraw/zinc/19/18/79/519191879.db2.gz	XCRLHBUQXHALLQ-UHFFFAOYSA-N	0	0	463.607	3.504	50	30		JHEARN
C=CCn1c(SCC(=O)N(C)Cc2ccccc2F)nnc1[C@H]1COc2ccccc2O1	ZINC000013013790	519198935	/nfs/dbraw/zinc/19/89/35/519198935.db2.gz	YNCSTPCJWXDQEX-HXUWFJFHSA-N	0	0	454.527	3.866	50	30		JHEARN
C=CCn1c(SCC(=O)N(CCC)CCC)nc2ccc(I)cc2c1=O	ZINC000000658254	519199251	/nfs/dbraw/zinc/19/92/51/519199251.db2.gz	KYMYWBPMQPBVCR-UHFFFAOYSA-N	0	0	485.391	3.928	50	30		JHEARN
C=CCn1c(SCC(=O)N([C@@H]2CCS(=O)(=O)C2)C2CCCCC2)nnc1-c1cccc(C)c1	ZINC000009284818	519201342	/nfs/dbraw/zinc/20/13/42/519201342.db2.gz	KPOXECSKFDTLEV-OAQYLSRUSA-N	0	0	488.679	3.880	50	30		JHEARN
C=CCn1c(SCC(=O)NCCc2ccc(Cl)cc2)nc2nc(N(CC)CC)sc2c1=O	ZINC000065320087	519206288	/nfs/dbraw/zinc/20/62/88/519206288.db2.gz	XNBCOPNYCCJMQH-UHFFFAOYSA-N	0	0	492.070	3.990	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2ccc(N3CCN(C(C)=O)CC3)cc2)nnc1-c1ccccc1	ZINC000009189688	519217873	/nfs/dbraw/zinc/21/78/73/519217873.db2.gz	FBHROPQEROIQEB-UHFFFAOYSA-N	0	0	476.606	3.530	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nc2nc(N3CCCCC3)sc2c1=O	ZINC000065320127	519224273	/nfs/dbraw/zinc/22/42/73/519224273.db2.gz	DSVCMIJCYJYSMG-UHFFFAOYSA-N	0	0	499.618	3.547	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2nccs2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C	ZINC000072191780	519227514	/nfs/dbraw/zinc/22/75/14/519227514.db2.gz	URPXSMJVWCEOJB-KRWDZBQOSA-N	0	0	456.597	3.779	50	30		JHEARN
C=CCn1c(SCn2nnc3ccccc3c2=O)nnc1-c1ccc(Br)cc1	ZINC000003455141	519249123	/nfs/dbraw/zinc/24/91/23/519249123.db2.gz	LZZLUTHZLPINEI-UHFFFAOYSA-N	0	0	455.341	3.748	50	30		JHEARN
C=CCn1c2ccccc2nc1S[C@H](C)C(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C	ZINC000009683491	519268615	/nfs/dbraw/zinc/26/86/15/519268615.db2.gz	GUHHENIKAVHYGW-MRXNPFEDSA-N	0	0	458.609	3.900	50	30		JHEARN
CC#CCN1C(=O)N[C@](CCCc2ccccc2)(C2CCN(C(=O)CCc3ccco3)CC2)C1=O	ZINC000011970085	519340240	/nfs/dbraw/zinc/34/02/40/519340240.db2.gz	VOMQOMKDEJQCIE-MUUNZHRXSA-N	0	0	475.589	3.788	50	30		JHEARN
CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(Cc3nc4ccccc4[nH]3)CC2)C1=O	ZINC000011789398	519342770	/nfs/dbraw/zinc/34/27/70/519342770.db2.gz	ZPSUOXJHELZCGE-MUUNZHRXSA-N	0	0	469.589	3.722	50	30		JHEARN
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N([C@H]3CCS(=O)(=O)C3)[C@@H]2c2cccc(F)c2)cc1	ZINC000011913804	519762427	/nfs/dbraw/zinc/76/24/27/519762427.db2.gz	NWQSEGWNJIEKEZ-SIKLNZKXSA-N	0	0	487.549	3.626	50	30		JHEARN
CC(C)c1ccc(NC(=O)/C(C#N)=c2\s/c(=C/c3cccnc3)c(=O)n2-c2ccccc2)cc1	ZINC000006148117	519836734	/nfs/dbraw/zinc/83/67/34/519836734.db2.gz	UZOBWTOMXFSVQL-JVUOWDJMSA-N	0	0	466.566	3.559	50	30		JHEARN
CC1(C)CC2=C(C(=O)C1)[C@](NC(=O)c1cccs1)(C(F)(F)F)C(=O)N2Cc1cccnc1	ZINC000006241033	520290257	/nfs/dbraw/zinc/29/02/57/520290257.db2.gz	YHGJEVGBQSKHIL-OAQYLSRUSA-N	0	0	463.481	3.860	50	30		JHEARN
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1C	ZINC000009993786	520328217	/nfs/dbraw/zinc/32/82/17/520328217.db2.gz	YZLPUUYOHSFBFU-XMMPIXPASA-N	0	0	482.552	3.833	50	30		JHEARN
CCCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)c1	ZINC000009236049	520467255	/nfs/dbraw/zinc/46/72/55/520467255.db2.gz	TWMVTPNDIRDMIG-HOGKFDNTSA-N	0	0	470.591	3.681	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)c(Br)c1	ZINC000020609389	520501301	/nfs/dbraw/zinc/50/13/01/520501301.db2.gz	OCYUWPJOQXDFNO-OWOPXTPDSA-N	0	0	492.366	3.634	50	30		JHEARN
CCOc1cc(/C=N/N2CC(=O)N3[C@H](c4ccccc4)c4[nH]c5ccccc5c4C[C@H]3C2=O)ccc1O	ZINC000002105454	520637697	/nfs/dbraw/zinc/63/76/97/520637697.db2.gz	DDOJRJASLCAMJH-ZMARTUBYSA-N	0	0	494.551	3.991	50	30	biogenic	JHEARN
CC[NH+](CC)CCN1C(=O)C(=O)C(=C([O-])c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc(Cl)cc1	ZINC000009233305	520648109	/nfs/dbraw/zinc/64/81/09/520648109.db2.gz	FWSTZVJRIKPDRK-OBVHCKHUSA-N	0	0	487.984	3.835	50	30		JHEARN
CCOc1cc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O	ZINC000026532810	520781039	/nfs/dbraw/zinc/78/10/39/520781039.db2.gz	UIRHIZZHNGHCFW-DEOSSOPVSA-N	0	0	498.551	3.539	50	30		JHEARN
CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(/N=C/c3ccc([N+](=O)[O-])s3)s2)cc1	ZINC000027470391	520792209	/nfs/dbraw/zinc/79/22/09/520792209.db2.gz	FCWCMUQWSVGKGP-YBFXNURJSA-N	0	0	494.580	3.541	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cc(OC)ccc2OC)cc1	ZINC000009122224	520874804	/nfs/dbraw/zinc/87/48/04/520874804.db2.gz	CHBIMIDSNPOLCT-DEOSSOPVSA-N	0	0	491.544	3.968	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(O)c(OCC)c2)cc1	ZINC000016732888	520877661	/nfs/dbraw/zinc/87/76/61/520877661.db2.gz	MYXDXYSQCUVFQP-CVDCTZTESA-N	0	0	467.518	3.947	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@H]2c2ccc(Cl)cc2Cl)cc1	ZINC000009424050	520878709	/nfs/dbraw/zinc/87/87/09/520878709.db2.gz	CWWBTUSHENEOCY-FQEVSTJZSA-N	0	0	480.344	3.979	50	30		JHEARN
CCOC(=O)N1C/C(=C\c2ccc(C(=O)OC)cc2)C(=O)/C(=C\c2ccc(C(=O)OC)cc2)C1	ZINC000016407438	520922256	/nfs/dbraw/zinc/92/22/56/520922256.db2.gz	OGSYNAYZFCVZNA-VOKWCDJLSA-N	0	0	463.486	3.768	50	30		JHEARN
CCOc1ccc(NC(=O)CSc2nc(N3CCOCC3)c3c(c2C#N)CCCC3)cc1	ZINC000013607430	521068222	/nfs/dbraw/zinc/06/82/22/521068222.db2.gz	SZHLSXRPOGCXHZ-UHFFFAOYSA-N	0	0	452.580	3.798	50	30		JHEARN
CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(NS(C)(=O)=O)cc2)C[C@H]1c1ccccc1OCC	ZINC000009969655	521091266	/nfs/dbraw/zinc/09/12/66/521091266.db2.gz	IIYWIXAUGMWQJE-REWPJTCUSA-N	0	0	457.548	3.776	50	30		JHEARN
CCOC(=O)[C@@H]1[C@@H](c2ccccc2)[C@H](C(=O)OCC)C(N=Nc2ccc([N+](=O)[O-])cc2)C[C@]1(C)O	ZINC000015938282	521141891	/nfs/dbraw/zinc/14/18/91/521141891.db2.gz	APCTVGNZYXWDIB-IWVQSBAOSA-N	0	0	483.521	3.660	50	30		JHEARN
CCN1C(=O)/C(=C/c2ccc(OC)cc2OC)S/C1=N\S(=O)(=O)c1ccc(F)cc1	ZINC000011859784	521510815	/nfs/dbraw/zinc/51/08/15/521510815.db2.gz	TWBOFQPYDGXUPH-CXDOZEDNSA-N	0	0	450.513	3.524	50	30		JHEARN
CCOc1ccccc1N1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)O[C@H](C)COC)CC1	ZINC000009356768	521517699	/nfs/dbraw/zinc/51/76/99/521517699.db2.gz	LBQDLGUGMPHNMD-WOJBJXKFSA-N	0	0	489.576	3.540	50	30		JHEARN
CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N\S(=O)(=O)c1ccc(C)cc1	ZINC000011851612	521528514	/nfs/dbraw/zinc/52/85/14/521528514.db2.gz	WPRJSAFCHZZTSM-HLGQQVFSSA-N	0	0	465.984	3.686	50	30		JHEARN
CCOC(=O)c1sc(NC(=O)CN2C(=O)S/C(=C/c3cccs3)C2=O)c(C#N)c1C	ZINC000033481168	521612540	/nfs/dbraw/zinc/61/25/40/521612540.db2.gz	VCOFYDSPXGBLQG-NTUHNPAUSA-N	0	0	461.546	3.841	50	30		JHEARN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)s1	ZINC000033643120	521710056	/nfs/dbraw/zinc/71/00/56/521710056.db2.gz	XKNKDKXAMCYBQW-XSXHMXBXSA-N	0	0	463.621	3.966	50	30		JHEARN
CCNC(=O)[C@@H]1CC(=O)N(Cc2ccc(OC)c(OC)c2)/C(=N/c2ccc(C(=O)OCC)cc2)S1	ZINC000009763627	521744562	/nfs/dbraw/zinc/74/45/62/521744562.db2.gz	QHGDAZQRUIZIAP-ZJJRIXMCSA-N	0	0	499.589	3.538	50	30		JHEARN
COc1c2c(cc3c1[C@H](C#CCOc1ccc(Br)cc1C=O)N(C)CC3)OCO2	ZINC000020411220	521888870	/nfs/dbraw/zinc/88/88/70/521888870.db2.gz	ZMTAAPYHMJABGU-KRWDZBQOSA-N	0	0	458.308	3.610	50	30	biogenic	JHEARN
COc1cc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc(Br)c1O	ZINC000004119363	521997415	/nfs/dbraw/zinc/99/74/15/521997415.db2.gz	RXEDJKJAYZTPBC-OEAKJJBVSA-N	0	0	490.406	3.775	50	30		JHEARN
COc1ccc(-c2nc(C(=O)N3CCN([C@@H](C#N)c4ccc(F)cc4)CC3)cs2)cc1OC	ZINC000016172264	523188096	/nfs/dbraw/zinc/18/80/96/523188096.db2.gz	YAAMVYZNZYKHDQ-FQEVSTJZSA-N	0	0	466.538	3.989	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(I)cc1	ZINC000009360324	523285626	/nfs/dbraw/zinc/28/56/26/523285626.db2.gz	NHQZNSWWOYSLGI-GOSISDBHSA-N	0	0	477.298	3.906	50	30		JHEARN
COCCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@H]2c1cccc2ccccc21	ZINC000003646412	523494802	/nfs/dbraw/zinc/49/48/02/523494802.db2.gz	GWXXTEFWRYKTNH-OAQYLSRUSA-N	0	0	465.509	3.891	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2F)cc1F	ZINC000016731336	523556768	/nfs/dbraw/zinc/55/67/68/523556768.db2.gz	ZUGVOPIZOFLPDE-NRFANRHFSA-N	0	0	453.445	3.839	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccc(Cl)cc1	ZINC000020561997	523667265	/nfs/dbraw/zinc/66/72/65/523667265.db2.gz	CCEAPBNRUALIJI-RFVSGWPVSA-N	0	0	475.969	3.921	50	30		JHEARN
CN1C(=O)C(=NNc2ccc([N+](=O)[O-])cc2)c2cc(Br)cc(Br)c21	ZINC000015016148	523676490	/nfs/dbraw/zinc/67/64/90/523676490.db2.gz	GAJKXIPYDDXLDE-UYRXBGFRSA-N	0	0	454.078	3.912	50	30		JHEARN
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C)cc2)c1C	ZINC000009334486	524020784	/nfs/dbraw/zinc/02/07/84/524020784.db2.gz	QIZZMTYIWLEMIX-QFIPXVFZSA-N	0	0	476.533	3.592	50	30		JHEARN
CN1c2ccccc2C(C)(C)/C1=C/C(=O)COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1	ZINC000018190999	524034646	/nfs/dbraw/zinc/03/46/46/524034646.db2.gz	FPPUHZIMHLEJJL-IWIPYMOSSA-N	0	0	494.569	3.796	50	30		JHEARN
C[C@H]1CCCN(c2ccc(C(=O)OCC(=O)N(CCC#N)c3ccccc3)cc2[N+](=O)[O-])C1	ZINC000009562799	524107951	/nfs/dbraw/zinc/10/79/51/524107951.db2.gz	YMFSQFMXTPAWSR-SFHVURJKSA-N	0	0	450.495	3.935	50	30		JHEARN
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccccn3)oc21	ZINC000001109248	524256656	/nfs/dbraw/zinc/25/66/56/524256656.db2.gz	FNWWTOQGNVEGBT-NRFANRHFSA-N	0	0	458.474	3.702	50	30		JHEARN
COc1ccc(NC(=O)/C(C#N)=c2/s/c(=C/c3ccccc3Cl)c(=O)n2-c2ccccc2)cc1	ZINC000013806286	524450040	/nfs/dbraw/zinc/45/00/40/524450040.db2.gz	PFCKBILFIDITAH-UDHMRXHWSA-N	0	0	487.968	3.703	50	30		JHEARN
C[C@@H]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2ccc3c(c2)OCO3)[C@@H](C)C1	ZINC000022022910	524521950	/nfs/dbraw/zinc/52/19/50/524521950.db2.gz	YMIHJQITXUXBHY-BFNWLBTJSA-N	0	0	460.512	3.579	50	30		JHEARN
COc1ccccc1[C@@H]1C(C(=O)c2ccc(OC(C)C)cc2)=C(O)C(=O)N1CCCN1CCOCC1	ZINC000009282329	524746303	/nfs/dbraw/zinc/74/63/03/524746303.db2.gz	ISUVXZLTPXNGNG-RUZDIDTESA-N	0	0	494.588	3.783	50	30		JHEARN
COc1ccc2c(c1)c1ncn(Cc3nc(C4CC4)no3)c(=O)c1n2Cc1cccc(C#N)c1	ZINC000033311867	525604672	/nfs/dbraw/zinc/60/46/72/525604672.db2.gz	LWXUHDXMQSVKIK-UHFFFAOYSA-N	0	0	452.474	3.588	50	30		JHEARN
Cc1c(C)n(Cc2ccco2)c(NC(=O)Cn2nnc(-c3cccc(C(F)(F)F)c3)n2)c1C#N	ZINC000008734653	525687803	/nfs/dbraw/zinc/68/78/03/525687803.db2.gz	RIMKECKJQXOUGK-UHFFFAOYSA-N	0	0	469.427	3.929	50	30		JHEARN
Cc1c(CCC#N)n2ccccc2c1C(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1	ZINC000009138227	525696425	/nfs/dbraw/zinc/69/64/25/525696425.db2.gz	ICWJJSDMJYOSCA-QZTJIDSGSA-N	0	0	465.575	3.733	50	30		JHEARN
COc1cccc(C(=O)N2CCN(CC(=O)Nc3nnc(-c4cccc(C)c4)s3)CC2)c1	ZINC000021704703	525801452	/nfs/dbraw/zinc/80/14/52/525801452.db2.gz	AUWGIMSKICIVKS-UHFFFAOYSA-N	0	0	451.552	3.568	50	30		JHEARN
C[C@H](OC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1)C(=O)N(CCC#N)c1ccccc1	ZINC000011284471	525879752	/nfs/dbraw/zinc/87/97/52/525879752.db2.gz	WHDNEQITMAHANA-SFHVURJKSA-N	0	0	451.498	3.556	50	30		JHEARN
Cc1ccc(C(=O)C2=C(O)C(=O)N([C@@H]3CCS(=O)(=O)C3)[C@@H]2c2ccc(C(C)C)cc2)cc1	ZINC000011913764	526026337	/nfs/dbraw/zinc/02/63/37/526026337.db2.gz	CEKXSUNKOOOTMI-IFMALSPDSA-N	0	0	453.560	3.884	50	30		JHEARN
C[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)N1CCN(c2ccccn2)CC1	ZINC000018244372	526207664	/nfs/dbraw/zinc/20/76/64/526207664.db2.gz	OPAKTYXIBRZSID-LJQANCHMSA-N	0	0	459.594	3.694	50	30		JHEARN
O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCCO2	ZINC000009969619	526269527	/nfs/dbraw/zinc/26/95/27/526269527.db2.gz	IAGXIVLMKWYYMD-NRFANRHFSA-N	0	0	462.414	3.738	50	30		JHEARN
O=C(Oc1ccc(Br)cc1/C=N/NS(=O)(=O)c1ccccc1)c1ccccc1	ZINC000002530371	526440291	/nfs/dbraw/zinc/44/02/91/526440291.db2.gz	DILFKJSKWZVMQZ-HYARGMPZSA-N	0	0	459.321	3.981	50	30		JHEARN
N#Cc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(-c4noc(C5CCC5)n4)cs3)C2)cc1	ZINC000033129685	526658057	/nfs/dbraw/zinc/65/80/57/526658057.db2.gz	MNHWPKNRRXJXFR-KRWDZBQOSA-N	0	0	497.602	3.977	50	30		JHEARN
O=C1c2ccccc2OC/C1=C/c1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1	ZINC000033629625	527134369	/nfs/dbraw/zinc/13/43/69/527134369.db2.gz	NFSGMJAPTLAXRC-SDXDJHTJSA-N	0	0	451.500	3.626	50	30		JHEARN
O=c1[nH]c(=O)n(Cc2ccco2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1ccccc1F)N2	ZINC000012375412	527434330	/nfs/dbraw/zinc/43/43/30/527434330.db2.gz	YVADYQVIPLKIPA-UHFFFAOYSA-N	0	0	476.308	3.509	50	30		JHEARN
O=C(C#Cc1ccccc1)N1CCC2(C[C@@H]2C(=O)N2CCN(C/C=C/c3ccccc3)CC2)CC1	ZINC000015003902	527663870	/nfs/dbraw/zinc/66/38/70/527663870.db2.gz	KFJKNCOTQGEGPO-LDOPOZNOSA-N	0	0	467.613	3.524	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1Cl	ZINC000102925919	536565862	/nfs/dbraw/zinc/56/58/62/536565862.db2.gz	MHGNMPUQYNDFGK-JBCNATCCSA-N	0	0	496.907	3.965	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccc(OC)c(OC)c1	ZINC000102600361	536855240	/nfs/dbraw/zinc/85/52/40/536855240.db2.gz	RUBQAFNNEPRPOT-ZHHPLPSFSA-N	0	0	469.534	3.807	50	30		JHEARN
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3sc4c(c3C#N)CCCC4)c2C)C(=O)NC1=S	ZINC000000635649	553721035	/nfs/dbraw/zinc/72/10/35/553721035.db2.gz	FEQRDHALABULQG-GZTJUZNOSA-N	0	0	450.589	3.719	50	30		JHEARN
CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@H]2CCCO2)cc1	ZINC000000703042	553762049	/nfs/dbraw/zinc/76/20/49/553762049.db2.gz	LNEZQYTZLMBOMW-XXBNENTESA-N	0	0	465.502	3.614	50	30		JHEARN
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(I)c1	ZINC000000711260	553766656	/nfs/dbraw/zinc/76/66/56/553766656.db2.gz	MSDWJPJHZHLFLD-HNNXBMFYSA-N	0	0	467.303	3.782	50	30		JHEARN
COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3sc(=Cc4c(C)[nH]c5ccccc54)c(=O)n32)c(OC)c1	ZINC000001186894	553930566	/nfs/dbraw/zinc/93/05/66/553930566.db2.gz	OMTGKYSZBIWQNQ-PLQXQRLBSA-N	0	0	487.581	3.631	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(O)c(I)c1	ZINC000001220273	553934154	/nfs/dbraw/zinc/93/41/54/553934154.db2.gz	HDMLREMQJSIMQW-KRWDZBQOSA-N	0	0	473.266	3.738	50	30		JHEARN
Cc1cccc(S(=O)(=O)c2c(N)n(/N=C/c3ccccc3O)c3nc4ccccc4nc32)c1	ZINC000001273252	553939444	/nfs/dbraw/zinc/93/94/44/553939444.db2.gz	PWHMTFPNELIFPF-VULFUBBASA-N	0	0	457.515	3.896	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)o3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	ZINC000002106872	554046966	/nfs/dbraw/zinc/04/69/66/554046966.db2.gz	WONPPVHNQVJAGF-VOMPUTFMSA-N	0	0	454.935	3.519	50	30		JHEARN
C=C(C)Cn1c(SCC(=O)N(CC)CC)nc2ccc(I)cc2c1=O	ZINC000002240300	554109382	/nfs/dbraw/zinc/10/93/82/554109382.db2.gz	SCYWPJODSWVHEG-UHFFFAOYSA-N	0	0	471.364	3.538	50	30		JHEARN
C=CCN1C(=O)/C(=C/c2c(NCCCOC(C)C)nc3c(C)cccn3c2=O)SC1=S	ZINC000002257972	554120168	/nfs/dbraw/zinc/12/01/68/554120168.db2.gz	AQUFQRBJYLWYOJ-LGMDPLHJSA-N	0	0	458.609	3.617	50	30		JHEARN
C=C(C)Cn1c(S[C@H](C)C(=O)OCC)nc2ccc(I)cc2c1=O	ZINC000002401413	554186008	/nfs/dbraw/zinc/18/60/08/554186008.db2.gz	FSCNRKGAFOAEGJ-LLVKDONJSA-N	0	0	458.321	3.621	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1C	ZINC000002480566	554225788	/nfs/dbraw/zinc/22/57/88/554225788.db2.gz	YVLHBUGPEYIHOR-XMMPIXPASA-N	0	0	480.536	3.609	50	30		JHEARN
C=CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(OCC)cc1)=C(O)C(=O)N2C[C@H]1CCCO1	ZINC000002489177	554226985	/nfs/dbraw/zinc/22/69/85/554226985.db2.gz	QPWLPRDJRLGHQO-NGOKVRLYSA-N	0	0	488.540	3.529	50	30		JHEARN
CCOc1ccc(-n2c(SCC(=O)N[C@](C)(C#N)C(C)C)nc3ccccc3c2=O)cc1	ZINC000002655297	554271146	/nfs/dbraw/zinc/27/11/46/554271146.db2.gz	DTDAIMYWFGWVNT-XMMPIXPASA-N	0	0	450.564	3.931	50	30		JHEARN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C)s1	ZINC000002806098	554356822	/nfs/dbraw/zinc/35/68/22/554356822.db2.gz	XKNKDKXAMCYBQW-TUIFFPIZSA-N	0	0	463.621	3.966	50	30		JHEARN
C=CCn1c(CC(=O)Nc2cccc(OC)c2)nnc1SCC(=O)Nc1nc2ccccc2s1	ZINC000002861150	554387655	/nfs/dbraw/zinc/38/76/55/554387655.db2.gz	YTXKZERGVCLPBV-UHFFFAOYSA-N	0	0	494.602	3.994	50	30		JHEARN
CCOc1cc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)ccc1OC(C)=O	ZINC000005225802	554487617	/nfs/dbraw/zinc/48/76/17/554487617.db2.gz	ZPMCYQPDXGRAFB-MHECFPHRSA-N	0	0	469.534	3.701	50	30	biogenic	JHEARN
CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCOC)cc1	ZINC000006355362	554532570	/nfs/dbraw/zinc/53/25/70/554532570.db2.gz	NJHIXHGSUCQOPL-HSZRJFAPSA-N	0	0	467.518	3.861	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(OC)c(OC)c1	ZINC000008383898	554567419	/nfs/dbraw/zinc/56/74/19/554567419.db2.gz	HJALDDSWYLIOHX-NPMXOYFQSA-N	0	0	467.518	3.642	50	30		JHEARN
C=C1CC[C@H]2[C@](C)(COC(C)=O)[C@@H](OC(C)=O)CC[C@@]2(C)[C@H]1C[C@H](OC(C)=O)C1=CCOC1=O	ZINC000008385176	554568181	/nfs/dbraw/zinc/56/81/81/554568181.db2.gz	PUIQSQQJZQROJF-PZRROBCLSA-N	0	0	476.566	3.675	50	30		JHEARN
CCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccc(CC)cc1	ZINC000008397444	554572402	/nfs/dbraw/zinc/57/24/02/554572402.db2.gz	WOFDJISITBUDTJ-LJQANCHMSA-N	0	0	488.654	3.878	50	30		JHEARN
C[C@@H](CNC(=O)c1c(F)c(F)c(F)c(F)c1F)NC(=O)c1c(F)c(F)c(F)c(F)c1F	ZINC000008398869	554574012	/nfs/dbraw/zinc/57/40/12/554574012.db2.gz	UJECLBYYOIJKNB-VKHMYHEASA-N	0	0	462.243	3.626	50	30		JHEARN
CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000008779525	554676869	/nfs/dbraw/zinc/67/68/69/554676869.db2.gz	WGUWFTXLBJXAPB-DEOSSOPVSA-N	0	0	464.562	3.694	50	30		JHEARN
Cc1ccc(Cn2c(N=NC=C(Br)Cc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1	ZINC000008809489	554688475	/nfs/dbraw/zinc/68/84/75/554688475.db2.gz	MCBNDEGKRSDIIS-FECRQVCQSA-N	0	0	493.365	3.614	50	30		JHEARN
CC(N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1)c1ccc(Cl)cc1	ZINC000008809484	554688526	/nfs/dbraw/zinc/68/85/26/554688526.db2.gz	ZVKYDNOPPCEXHY-RPPGKUMJSA-N	0	0	457.321	3.615	50	30		JHEARN
CC(C)Oc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000008857983	554754505	/nfs/dbraw/zinc/75/45/05/554754505.db2.gz	GPQLTRWAYFYBIP-DEOSSOPVSA-N	0	0	482.552	3.914	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(Br)c1)c1ccccc1	ZINC000008871844	554767617	/nfs/dbraw/zinc/76/76/17/554767617.db2.gz	LNAFCDIWGBCJCX-NRFANRHFSA-N	0	0	485.378	3.750	50	30		JHEARN
O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(Cl)c1	ZINC000008893271	554781902	/nfs/dbraw/zinc/78/19/02/554781902.db2.gz	RDAJRVKCCNBVEN-QFIPXVFZSA-N	0	0	466.921	3.997	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@H]1c1ccccc1	ZINC000008915548	554809570	/nfs/dbraw/zinc/80/95/70/554809570.db2.gz	OQZUFBJKSSHUSF-CURYZJDOSA-N	0	0	450.947	3.618	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)c(C)c1	ZINC000008926677	554823801	/nfs/dbraw/zinc/82/38/01/554823801.db2.gz	RKBAOSZVNBHQTA-VWLOTQADSA-N	0	0	476.573	3.860	50	30		JHEARN
Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)ccc1OCC(C)C	ZINC000008926886	554824304	/nfs/dbraw/zinc/82/43/04/554824304.db2.gz	IGUADIUNLHTFGY-VWLOTQADSA-N	0	0	493.604	3.725	50	30		JHEARN
CCOC(=O)c1sc2ncn(/N=C/c3ccc(OC(=O)c4ccco4)cc3)c(=O)c2c1C	ZINC000009086686	554888961	/nfs/dbraw/zinc/88/89/61/554888961.db2.gz	OAWZMEIEGRIKQR-BHGWPJFGSA-N	0	0	451.460	3.638	50	30		JHEARN
C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1S[C@@H](C)C(=O)Nc1nc(C)c(C)s1	ZINC000009095903	554894181	/nfs/dbraw/zinc/89/41/81/554894181.db2.gz	SUTMCSQEGHDMNZ-INIZCTEOSA-N	0	0	470.624	3.895	50	30		JHEARN
CCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1cccc([N+](=O)[O-])c1C	ZINC000009191182	554963180	/nfs/dbraw/zinc/96/31/80/554963180.db2.gz	QCLVBYLHFUHOLQ-XAYXJRQQSA-N	0	0	470.489	3.587	50	30		JHEARN
Cc1ccc(N2C[C@H](C(=O)N3CCC(C(=O)Nc4ccc(C#N)c(Cl)c4)CC3)CC2=O)cc1	ZINC000009197083	554969102	/nfs/dbraw/zinc/96/91/02/554969102.db2.gz	NUWGDEBBDUHAKT-LJQANCHMSA-N	0	0	464.953	3.750	50	30		JHEARN
COc1ccc(Cn2nnnc2SCC(=O)Nc2c(C#N)c(C)c(C)n2-c2cccc(F)c2)cc1	ZINC000009205875	554975238	/nfs/dbraw/zinc/97/52/38/554975238.db2.gz	JQCISMZMCGEQGF-UHFFFAOYSA-N	0	0	491.552	3.879	50	30		JHEARN
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)/C=C/c4ccc(Cl)cc4)n(C[C@H]4CCCO4)c3nc12	ZINC000009222222	554990943	/nfs/dbraw/zinc/99/09/43/554990943.db2.gz	YHXAFDIUGAATPB-NPXDZRRSSA-N	0	0	499.958	3.802	50	30		JHEARN
Cc1c(C)n(Cc2ccc(F)cc2)c(NC(=O)CSc2nc3nc(C)cc(C)n3n2)c1C#N	ZINC000009254699	555030535	/nfs/dbraw/zinc/03/05/35/555030535.db2.gz	POIFXIAHNZKWIZ-UHFFFAOYSA-N	0	0	463.542	3.949	50	30		JHEARN
CCOc1ccc(/C=N/N(CCC(=O)NC2CCCCC2)C2=NS(=O)(=O)c3ccccc32)cc1	ZINC000009425702	555190616	/nfs/dbraw/zinc/19/06/16/555190616.db2.gz	FLRAQUCXRDSKDE-NLRVBDNBSA-N	0	0	482.606	3.709	50	30		JHEARN
COCCn1c(SCC(=O)Nc2sc3c(c2C#N)CCC3)nc2sc(C)c(C)c2c1=O	ZINC000009508407	555294848	/nfs/dbraw/zinc/29/48/48/555294848.db2.gz	FYEIOBVPVJJLGH-UHFFFAOYSA-N	0	0	474.633	3.874	50	30		JHEARN
CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@@H]2CCCO2)nnc1-c1ccncc1	ZINC000009516808	555308954	/nfs/dbraw/zinc/30/89/54/555308954.db2.gz	JNGXUHVGXOLUQJ-SFHVURJKSA-N	0	0	465.583	3.560	50	30		JHEARN
C[C@H]1CCc2c(C#N)c(NC(=O)COC(=O)[C@]34CCC(=O)N3c3ccccc3S4)sc2C1	ZINC000009633318	555336501	/nfs/dbraw/zinc/33/65/01/555336501.db2.gz	RYPUMMYGPWXSDY-ZAMGYDSWSA-N	0	0	467.572	3.855	50	30		JHEARN
CCOC(=O)C(=NNc1ccc(C(F)(F)F)cc1)C(=O)CSc1nnc(C(F)(F)F)n1C	ZINC000013469610	555402560	/nfs/dbraw/zinc/40/25/60/555402560.db2.gz	SAQRDNDDPWPGMD-ROTLSHHCSA-N	0	0	483.394	3.545	50	30		JHEARN
CCOC(=O)C1=C(CSc2nc3ccccc3n2CCC#N)NC(=O)N[C@H]1c1cccs1	ZINC000009630384	555458024	/nfs/dbraw/zinc/45/80/24/555458024.db2.gz	NHTNDIAUOKRFKE-IBGZPJMESA-N	0	0	467.576	3.975	50	30		JHEARN
N#Cc1c(NC(=O)COC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)sc2c1CCCC2	ZINC000009762702	555487926	/nfs/dbraw/zinc/48/79/26/555487926.db2.gz	ZPWHDLOUQHWSTL-UHFFFAOYSA-N	0	0	466.563	3.924	50	30		JHEARN
COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc(OC)c1OC	ZINC000013549707	555491111	/nfs/dbraw/zinc/49/11/11/555491111.db2.gz	LEISDGFKSNARCW-JOCHJYFZSA-N	0	0	460.486	3.886	50	30		JHEARN
COc1ccc(C(=O)N2CCN(c3oc(-c4ccccc4Cl)nc3C#N)CC2)cc1OC	ZINC000013593119	555528551	/nfs/dbraw/zinc/52/85/51/555528551.db2.gz	ZNGUXUGMIMBSSR-UHFFFAOYSA-N	0	0	452.898	3.846	50	30		JHEARN
O=C(c1cccs1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Br)cc1	ZINC000013596824	555529099	/nfs/dbraw/zinc/52/90/99/555529099.db2.gz	QJDYGSBHDAAGKT-LJQANCHMSA-N	0	0	491.407	3.811	50	30		JHEARN
COc1cc(-c2c(C#N)c(N)nc(SCC(=O)Nc3ccccc3)c2C#N)cc(OC)c1OC	ZINC000019890061	555529428	/nfs/dbraw/zinc/52/94/28/555529428.db2.gz	PQPOINAZQVQTRQ-UHFFFAOYSA-N	0	0	475.530	3.831	50	30		JHEARN
CCCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000019938395	555556186	/nfs/dbraw/zinc/55/61/86/555556186.db2.gz	ZFGFESKVQAVVQI-JOCHJYFZSA-N	0	0	470.591	3.838	50	30		JHEARN
CCCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000019938394	555556233	/nfs/dbraw/zinc/55/62/33/555556233.db2.gz	ZFGFESKVQAVVQI-QFIPXVFZSA-N	0	0	470.591	3.838	50	30		JHEARN
COC(=O)c1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2Cc2cccnc2)cc1	ZINC000013691989	555586435	/nfs/dbraw/zinc/58/64/35/555586435.db2.gz	YAOXPRVVAVBAAM-IBGZPJMESA-N	0	0	463.515	3.720	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(F)c1)c1ccc(Cl)cc1	ZINC000020064450	555624484	/nfs/dbraw/zinc/62/44/84/555624484.db2.gz	XRLNQGFBONWYRI-NRFANRHFSA-N	0	0	458.917	3.780	50	30		JHEARN
CCOC(=O)COc1cc(Cl)c([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CCC3)cc1OCC	ZINC000013915402	555646958	/nfs/dbraw/zinc/64/69/58/555646958.db2.gz	YLXGSUZWLLVAEP-QFIPXVFZSA-N	0	0	477.941	3.822	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc1	ZINC000020176407	555682288	/nfs/dbraw/zinc/68/22/88/555682288.db2.gz	MOVVIJGIZDVNGR-POCHDABASA-N	0	0	485.577	3.667	50	30		JHEARN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)cc1	ZINC000020190540	555691743	/nfs/dbraw/zinc/69/17/43/555691743.db2.gz	VBOODRDWLXTKFU-NYSBEXSLSA-N	0	0	457.592	3.904	50	30		JHEARN
CN(CCC#N)C(=O)c1ccc2c(c1)N(Cc1ccccc1F)C(=O)c1ccccc1S2(=O)=O	ZINC000020243102	555739880	/nfs/dbraw/zinc/73/98/80/555739880.db2.gz	NEBCQLVGDWRKPF-UHFFFAOYSA-N	0	0	477.517	3.805	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OCC	ZINC000020263578	555745804	/nfs/dbraw/zinc/74/58/04/555745804.db2.gz	MRQWFPGJZOMUKZ-RUZDIDTESA-N	0	0	494.588	3.785	50	30		JHEARN
CCOC(=O)Cc1nnc(S[C@@H](C)C(=O)N(C)C2(C#N)CCCCC2)n1Cc1ccccc1	ZINC000014251924	555754045	/nfs/dbraw/zinc/75/40/45/555754045.db2.gz	QXANGEJXUBJNBK-SFHVURJKSA-N	0	0	469.611	3.597	50	30		JHEARN
CCOC(=O)Cc1nnc(S[C@H](C)C(=O)N(C)C2(C#N)CCCCC2)n1Cc1ccccc1	ZINC000014251927	555754055	/nfs/dbraw/zinc/75/40/55/555754055.db2.gz	QXANGEJXUBJNBK-GOSISDBHSA-N	0	0	469.611	3.597	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Cl)c(Cl)c2)c([O-])c1	ZINC000020309643	555767027	/nfs/dbraw/zinc/76/70/27/555767027.db2.gz	HPBWCVBYLFPRRY-IBGZPJMESA-N	0	0	465.333	3.848	50	30		JHEARN
Cc1ccc(O)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)c1	ZINC000020310463	555768760	/nfs/dbraw/zinc/76/87/60/555768760.db2.gz	JCZXIECGWQOFJA-XMMPIXPASA-N	0	0	464.562	3.735	50	30		JHEARN
C=CCn1c(COc2ccccc2F)nnc1SCC(=O)NCCCN(C)c1ccccc1	ZINC000012537111	556010218	/nfs/dbraw/zinc/01/02/18/556010218.db2.gz	FTNAODWLONLRCK-UHFFFAOYSA-N	0	0	469.586	3.917	50	30		JHEARN
C=CCn1c(SCC(=O)NCCCN(C)c2ccccc2)nnc1[C@@H]1COc2ccccc2O1	ZINC000012539790	556013346	/nfs/dbraw/zinc/01/33/46/556013346.db2.gz	UJYCAKDBHDQZTG-QFIPXVFZSA-N	0	0	479.606	3.711	50	30		JHEARN
CCOC(=O)c1nc2ccccc2nc1N1CCCN(C(=O)C(F)(F)C(F)(F)C(F)(F)F)CC1	ZINC000023316159	556040459	/nfs/dbraw/zinc/04/04/59/556040459.db2.gz	LCPVYPCGOSXPHX-UHFFFAOYSA-N	0	0	496.383	3.678	50	30		JHEARN
O=C(Nc1cccc(C#Cc2ccccn2)c1)c1ccc(S(=O)(=O)NCc2ccco2)cc1	ZINC000023881555	556097820	/nfs/dbraw/zinc/09/78/20/556097820.db2.gz	AYQLGGQSXGQQEY-UHFFFAOYSA-N	0	0	457.511	3.805	50	30		JHEARN
C=CCn1c(S[C@@H](C)C(=O)NCC(=O)Nc2c(C)cccc2C)nnc1-c1ccoc1C	ZINC000023943850	556103603	/nfs/dbraw/zinc/10/36/03/556103603.db2.gz	DMQRPPMNZKHVHL-KRWDZBQOSA-N	0	0	453.568	3.885	50	30		JHEARN
C=CCn1c(SCC(=O)c2cc(C)n(Cc3cccs3)c2C)nnc1[C@@H]1CCS(=O)(=O)C1	ZINC000024928277	556164049	/nfs/dbraw/zinc/16/40/49/556164049.db2.gz	YUSSYFCMVZXZFL-QGZVFWFLSA-N	0	0	490.676	3.869	50	30		JHEARN
COc1ccc([C@@H](C#N)N2CCN(C(=O)CSc3nnc(C(C)C)n3Cc3ccco3)CC2)cc1	ZINC000012997202	556189731	/nfs/dbraw/zinc/18/97/31/556189731.db2.gz	NIPSNZREUAMUKM-JOCHJYFZSA-N	0	0	494.621	3.553	50	30		JHEARN
Cc1ccc(N(CCC#N)C(=O)CN2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)cc1C	ZINC000025152418	556193396	/nfs/dbraw/zinc/19/33/96/556193396.db2.gz	YFCJBULAGUTXQL-UHFFFAOYSA-N	0	0	461.562	3.916	50	30		JHEARN
C=CCn1c(SCC(=O)N(C)Cc2ccccc2F)nnc1[C@@H]1COc2ccccc2O1	ZINC000013013788	556204969	/nfs/dbraw/zinc/20/49/69/556204969.db2.gz	YNCSTPCJWXDQEX-FQEVSTJZSA-N	0	0	454.527	3.866	50	30		JHEARN
C[C@H](NCC(=O)Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1)c1ccccc1Cl	ZINC000013039924	556241889	/nfs/dbraw/zinc/24/18/89/556241889.db2.gz	UOWYJBGXBRFNDV-INIZCTEOSA-N	0	0	463.003	3.880	50	30		JHEARN
O=C(COc1cccc(C(F)(F)F)c1)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1	ZINC000027258564	556275813	/nfs/dbraw/zinc/27/58/13/556275813.db2.gz	ONHVIQCMPGDABH-UHFFFAOYSA-N	0	0	469.485	3.974	50	30		JHEARN
Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)O[C@@H](C)C2)cc1C	ZINC000018032209	556278390	/nfs/dbraw/zinc/27/83/90/556278390.db2.gz	VMDPAZZHRVIKEL-SVMVAKDDSA-N	0	0	450.564	3.899	50	30		JHEARN
COc1ccc([C@H]2C3=C(CCCC3=O)N=c3s/c(=C/c4ccc5ccncc5c4)c(=O)n32)cc1	ZINC000027570100	556297818	/nfs/dbraw/zinc/29/78/18/556297818.db2.gz	ACZTVDMMTATAKE-ZDGAQAAHSA-N	0	0	467.550	3.525	50	30		JHEARN
COc1ccc([C@H]2C3C(=O)C[C@@H](c4cc(OC)c(OC)c(OC)c4)CC3=Nc3ncnn32)cc1	ZINC000018198178	556305006	/nfs/dbraw/zinc/30/50/06/556305006.db2.gz	MPWYUONVUQWLPO-WNSKOXEYSA-N	0	0	462.506	3.728	50	30		JHEARN
COc1ccc([C@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@H]3c3ccnc4ccccc43)C2)cc1OC	ZINC000018200706	556308206	/nfs/dbraw/zinc/30/82/06/556308206.db2.gz	WAIARDIUGLWXIX-MYYSRTQBSA-N	0	0	468.517	3.841	50	30		JHEARN
COc1ccc([C@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@@H]3c3cccc(Cl)c3)C2)cc1OC	ZINC000018200735	556308590	/nfs/dbraw/zinc/30/85/90/556308590.db2.gz	CUNXEQCZVNHCDL-SPLOXXLWSA-N	0	0	451.914	3.947	50	30		JHEARN
CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C#N)c2)c2ccccc2OC)cc1	ZINC000013112856	556315590	/nfs/dbraw/zinc/31/55/90/556315590.db2.gz	TXWFKHKKHOFIDZ-UHFFFAOYSA-N	0	0	465.531	3.800	50	30		JHEARN
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2C)S/C1=N/S(=O)(=O)c1ccc(C)cc1	ZINC000018246940	556315689	/nfs/dbraw/zinc/31/56/89/556315689.db2.gz	XZOONSALVBJOBV-RSTPCFTMSA-N	0	0	457.577	3.507	50	30		JHEARN
COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)c(OC)c1	ZINC000013123055	556339467	/nfs/dbraw/zinc/33/94/67/556339467.db2.gz	DTHRCRINDDAFTM-HSZRJFAPSA-N	0	0	477.469	3.847	50	30		JHEARN
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)S/C1=N\c1c(C)n(C)n(-c2ccccc2)c1=O	ZINC000013132875	556359204	/nfs/dbraw/zinc/35/92/04/556359204.db2.gz	UTQKWSGUPSRBTH-XTXFTEQFSA-N	0	0	489.601	3.939	50	30		JHEARN
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OCC)c(OC)c1	ZINC000019723389	556362266	/nfs/dbraw/zinc/36/22/66/556362266.db2.gz	RSMDGKHZUFIEGY-UPNLOYSTSA-N	0	0	471.550	3.660	50	30		JHEARN
CCOC(=O)c1c(NC(=O)Cn2c(N)nc(C#N)c2C#N)sc(Br)c1-c1ccccc1	ZINC000032760987	556488190	/nfs/dbraw/zinc/48/81/90/556488190.db2.gz	GLKPSHLNSZUGRB-UHFFFAOYSA-N	0	0	499.350	3.515	50	30		JHEARN
COc1ccc(N2C[C@@H](C(=O)Nc3ccc(Oc4ccccc4C#N)nc3)CC2=O)cc1OC	ZINC000032915381	556538927	/nfs/dbraw/zinc/53/89/27/556538927.db2.gz	BGSFXGFXJBLBMF-KRWDZBQOSA-N	0	0	458.474	3.754	50	30		JHEARN
COc1ccc(CN=Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3CCCC3)n2)c(OC)c1	ZINC000032923233	556541977	/nfs/dbraw/zinc/54/19/77/556541977.db2.gz	KTEWRFVXOKMFHH-UCQKPKSFSA-N	0	0	464.486	3.587	50	30		JHEARN
Cc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000006499333	562937356	/nfs/dbraw/zinc/93/73/56/562937356.db2.gz	FTALPZNDGBOUPU-DEOSSOPVSA-N	0	0	464.562	3.693	50	30		JHEARN
Cc1nn(-c2ccccc2)c(Cl)c1C=NN=c1nc(N2CCCC2)[nH]c(N2CCCC2)n1	ZINC000008492527	569591833	/nfs/dbraw/zinc/59/18/33/569591833.db2.gz	YFQXPBQECXOCHF-BUVRLJJBSA-N	0	0	451.966	3.666	50	30		JHEARN
CCn1nc(C)c(CNC(=NC(=O)c2ccc3c(c2)OCO3)Nc2cc(C)ccc2OC)c1C	ZINC000032971855	569603923	/nfs/dbraw/zinc/60/39/23/569603923.db2.gz	DQRBDBOSUBXDMV-UHFFFAOYSA-N	0	0	463.538	3.964	50	30		JHEARN
CCn1nc(C)c(CNC(=NC(=O)c2ccc(OC)cc2)Nc2ccc3c(c2)OCCO3)c1C	ZINC000032972262	569604154	/nfs/dbraw/zinc/60/41/54/569604154.db2.gz	AKULBCNGHPSIFZ-UHFFFAOYSA-N	0	0	463.538	3.698	50	30		JHEARN
CCn1nc(C)c(CNC(=NC(=O)c2cc(OC)c(OC)c(OC)c2)Nc2ccccc2OC)c1C	ZINC000032972237	569604167	/nfs/dbraw/zinc/60/41/67/569604167.db2.gz	OACCLXADAWHVQY-UHFFFAOYSA-N	0	0	495.580	3.952	50	30		JHEARN
COc1ccc(C)cc1NC(=NC(=O)c1ccc(NC(C)=O)cc1)NCc1c(C)nn(C)c1C	ZINC000032972513	569604230	/nfs/dbraw/zinc/60/42/30/569604230.db2.gz	IZRYGYWWDNCEIH-UHFFFAOYSA-N	0	0	462.554	3.710	50	30		JHEARN
COc1ccc(C)cc1NC(=NC(=O)c1cc(OC)c(OC)c(OC)c1)NCc1c(C)nn(C)c1C	ZINC000032972725	569604466	/nfs/dbraw/zinc/60/44/66/569604466.db2.gz	JCCXLJFQQBXRRO-UHFFFAOYSA-N	0	0	495.580	3.778	50	30		JHEARN
CCOC(=O)c1ccc(NC(=NC(=O)c2cccc(C)c2)NCCc2c(C)nn(C)c2C)cc1	ZINC000032973585	569605043	/nfs/dbraw/zinc/60/50/43/569605043.db2.gz	LYJZYTYRTKCHSU-UHFFFAOYSA-N	0	0	461.566	3.963	50	30		JHEARN
COc1ccc(NC(=NC(=O)c2ccc(F)cc2)NCCc2c(C)nn(C)c2C)cc1OC	ZINC000032973813	569605174	/nfs/dbraw/zinc/60/51/74/569605174.db2.gz	DQQNXQWPNYSATE-UHFFFAOYSA-N	0	0	453.518	3.634	50	30		JHEARN
COc1ccc(NC(=O)C2CCN(c3c(C#N)cnc4cc(OC)c(OC)cc43)CC2)c(OC)c1	ZINC000064473684	569618051	/nfs/dbraw/zinc/61/80/51/569618051.db2.gz	IOFPVMLJPFBXJZ-UHFFFAOYSA-N	0	0	476.533	3.996	50	30		JHEARN
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C(F)(F)F)cc1	ZINC000033741001	569633072	/nfs/dbraw/zinc/63/30/72/569633072.db2.gz	YZILFXWJJAFNOW-YHBQJITHSA-N	0	0	495.494	3.898	50	30		JHEARN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1[N+](=O)[O-]	ZINC000033834192	569635878	/nfs/dbraw/zinc/63/58/78/569635878.db2.gz	GVXNVYPYHZWHLG-CFSSXQINSA-N	0	0	488.562	3.504	50	30		JHEARN
COc1ccc2c(c1)ncc(C#N)c2N1CCC(C(=O)Nc2cc(OC)c(OC)c(OC)c2)CC1	ZINC000065034336	569652631	/nfs/dbraw/zinc/65/26/31/569652631.db2.gz	MLUQQCBXXBSQAE-UHFFFAOYSA-N	0	0	476.533	3.996	50	30		JHEARN
COc1cc(C(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)ccc1OCc1ccccc1	ZINC000035388240	569687060	/nfs/dbraw/zinc/68/70/60/569687060.db2.gz	FLEMJFNPITUQML-UHFFFAOYSA-N	0	0	479.558	3.997	50	30		JHEARN
Cc1c(C)n(C2CCCCC2)c(NC(=O)CN2CCN(C(=O)c3cccs3)CC2)c1C#N	ZINC000035392813	569687132	/nfs/dbraw/zinc/68/71/32/569687132.db2.gz	NWDBKQAQRUTCBV-UHFFFAOYSA-N	0	0	453.612	3.940	50	30		JHEARN
COc1ccccc1OCCN1c2ccccc2[C@@](O)(CC(=O)C=Cc2ccc3c(c2)OCO3)C1=O	ZINC000068713409	569691782	/nfs/dbraw/zinc/69/17/82/569691782.db2.gz	RYRZVQJLCJYBPE-LNMUWQJVSA-N	0	0	487.508	3.710	50	30		JHEARN
CN=C(Nc1ccc(I)cc1)S[C@H]1CC(=O)N(c2ccccc2F)C1=O	ZINC000096544390	569740773	/nfs/dbraw/zinc/74/07/73/569740773.db2.gz	DXONJIRUDBPHLY-HNNXBMFYSA-N	0	0	483.306	3.703	50	30		JHEARN
CCCCCCCn1c(N=NCc2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000097976918	569748294	/nfs/dbraw/zinc/74/82/94/569748294.db2.gz	VURLWRMYXBPEAP-XKZIYDEJSA-N	0	0	461.364	3.602	50	30	biogenic	JHEARN
COC(=O)CCCN1C/C(=C\c2csc([N+](=O)[O-])c2)C(=O)/C(=C/c2csc([N+](=O)[O-])c2)C1	ZINC000098009422	569749622	/nfs/dbraw/zinc/74/96/22/569749622.db2.gz	MWISDFDCBKFKSW-IAGONARPSA-N	0	0	477.520	3.931	50	30		JHEARN
O=C(Oc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	ZINC000100062438	569752177	/nfs/dbraw/zinc/75/21/77/569752177.db2.gz	ODGPBJBDXUFIBW-SRZZPIQSSA-N	0	0	496.348	3.985	50	30		JHEARN
C=CCN(CC(=O)Nc1nc(-c2ccccc2)cn1-c1ccc(OC)c(OC)c1)C(=O)C(C)C	ZINC000036049361	569756285	/nfs/dbraw/zinc/75/62/85/569756285.db2.gz	XOYNQVIUHWCMFM-UHFFFAOYSA-N	0	0	462.550	4.166	50	30		JHEARN
NS(=O)(=O)c1ccc(CC/N=C/c2ccc(O)c(Cc3c(F)cccc3Cl)c2O)cc1	ZINC000100326587	569757471	/nfs/dbraw/zinc/75/74/71/569757471.db2.gz	URJDMDYUCRYASJ-LGJNPRDNSA-N	0	0	462.930	3.790	50	30		JHEARN
O=C1c2ccccc2C(=O)C1C1=C2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@H](c2ccccn2)N1	ZINC000100393473	569758710	/nfs/dbraw/zinc/75/87/10/569758710.db2.gz	JLNZNZMKGBPMOQ-ZJOUEHCJSA-N	0	0	469.884	3.518	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(OC)c(O)c1	ZINC000100593385	569765444	/nfs/dbraw/zinc/76/54/44/569765444.db2.gz	TUJCJIQCHQXFJV-CRICUBBOSA-N	0	0	479.529	3.953	50	30		JHEARN
CCN=C(Nc1ccc2c(c1)OCO2)S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O	ZINC000100651631	569766118	/nfs/dbraw/zinc/76/61/18/569766118.db2.gz	LVQXBTRFVGNWIM-QGZVFWFLSA-N	0	0	476.352	3.840	50	30		JHEARN
O=C1c2ccccc2/C(=N/S(=O)(=O)c2ccc(Cl)cc2)C=C1NS(=O)(=O)c1ccccc1	ZINC000100738903	569768259	/nfs/dbraw/zinc/76/82/59/569768259.db2.gz	NZEIHZXCWCPVEP-HIXSDJFHSA-N	0	0	486.958	3.577	50	30		JHEARN
C#CCOC[C@H](O)CN(CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1	ZINC000036346264	569769502	/nfs/dbraw/zinc/76/95/02/569769502.db2.gz	TXXGTFTYEMINBE-HSZRJFAPSA-N	0	0	467.541	3.571	50	30		JHEARN
COC(=O)c1ccccc1NC1=CC(=NS(=O)(=O)c2cccs2)c2ccccc2C1=O	ZINC000100822270	569771501	/nfs/dbraw/zinc/77/15/01/569771501.db2.gz	SQTXZQUPJDPRBX-MOHJPFBDSA-N	0	0	452.513	3.905	50	30		JHEARN
Cc1csc(CC(=O)N2CCN(CC(=O)Nc3c(C#N)c(C)c(C)n3C3CCCCC3)CC2)n1	ZINC000036386066	569774136	/nfs/dbraw/zinc/77/41/36/569774136.db2.gz	RHJKISLONQXBTK-UHFFFAOYSA-N	0	0	482.654	3.572	50	30		JHEARN
Cc1noc(C)c1COc1ccc(C(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)cc1	ZINC000036441090	569775812	/nfs/dbraw/zinc/77/58/12/569775812.db2.gz	JHEAEUQJZOXXBE-UHFFFAOYSA-N	0	0	468.535	3.593	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NC[C@@H]3CCCO3)N2[C@@H]1c1cccc(C)c1	ZINC000100937608	569776694	/nfs/dbraw/zinc/77/66/94/569776694.db2.gz	TYNRQQBRAXAERY-NZQKXSOJSA-N	0	0	467.591	3.984	50	30		JHEARN
CCNC(=O)[C@]1(OCc2ccccc2C#N)C[C@H]2OC(C)(C)O[C@H]2[C@@H](OCc2ccc(C#N)cc2)C1	ZINC000037420780	569788604	/nfs/dbraw/zinc/78/86/04/569788604.db2.gz	HBCOETILRGJTKV-HLPJKERBSA-N	0	0	489.572	3.721	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCOCC3)N2[C@@H]1c1cc(C)ccc1C	ZINC000101710176	569803223	/nfs/dbraw/zinc/80/32/23/569803223.db2.gz	LPMJDHSQISCVKD-HSZRJFAPSA-N	0	0	467.591	3.856	50	30		JHEARN
Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccnc1	ZINC000102169264	569810386	/nfs/dbraw/zinc/81/03/86/569810386.db2.gz	ASJYINSBEJOXTD-IUKMQXEJSA-N	0	0	493.604	3.569	50	30		JHEARN
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1	ZINC000102169912	569810575	/nfs/dbraw/zinc/81/05/75/569810575.db2.gz	BDVVJEXBHXLGLM-NXLSWJSLSA-N	0	0	482.552	3.614	50	30		JHEARN
CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)c1	ZINC000102275090	569811711	/nfs/dbraw/zinc/81/17/11/569811711.db2.gz	OMOMFULMZJWZGT-CIAFOILYSA-N	0	0	476.982	3.628	50	30		JHEARN
C#CCNS(=O)(=O)c1ccc(C(=O)NC[C@@H](c2c[nH]c3ccccc32)c2ccc(OC)cc2)cc1	ZINC000040024636	569814195	/nfs/dbraw/zinc/81/41/95/569814195.db2.gz	YCNKMHBGVCQMRL-XMMPIXPASA-N	0	0	487.581	3.650	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1OC	ZINC000102865494	569825577	/nfs/dbraw/zinc/82/55/77/569825577.db2.gz	AYLFXSPMDJMZPH-HOGKFDNTSA-N	0	0	475.457	3.629	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	ZINC000102928040	569826884	/nfs/dbraw/zinc/82/68/84/569826884.db2.gz	LLLWJNFNUCBFTO-NHFXJNLRSA-N	0	0	475.925	3.824	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)cc1Cl	ZINC000102930468	569827962	/nfs/dbraw/zinc/82/79/62/569827962.db2.gz	YFZDRQBINOFQKM-NHFXJNLRSA-N	0	0	476.982	3.554	50	30		JHEARN
COc1ccc(Cl)cc1NC(=NC(=O)c1ccc(C)c(NC(C)=O)c1)NC[C@@H]1CCCO1	ZINC000046129881	569844858	/nfs/dbraw/zinc/84/48/58/569844858.db2.gz	MQQPBTGWPFYVEO-SFHVURJKSA-N	0	0	458.946	3.992	50	30		JHEARN
Cc1nc2scc(-c3cccs3)c2c(=O)n1CC(=O)N1CCN([C@@H](C#N)c2ccccc2)CC1	ZINC000049590325	569849346	/nfs/dbraw/zinc/84/93/46/569849346.db2.gz	XFDVMOIPPIHMHD-FQEVSTJZSA-N	0	0	489.626	3.904	50	30		JHEARN
Cc1ccccc1N1C(=O)c2ccc(C(=O)N3CCN([C@@H](C#N)c4ccc(F)cc4)CC3)cc2C1=O	ZINC000049632629	569849992	/nfs/dbraw/zinc/84/99/92/569849992.db2.gz	FSASEMIFHCJELJ-VWLOTQADSA-N	0	0	482.515	3.957	50	30		JHEARN
CCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccc(Cl)cc1	ZINC000053290027	569852466	/nfs/dbraw/zinc/85/24/66/569852466.db2.gz	UDZQPPVEWIQGEG-INIZCTEOSA-N	0	0	481.018	3.579	50	30		JHEARN
C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(OC)cc1)C[C@@H](O)COC(C)C	ZINC000169677864	569868996	/nfs/dbraw/zinc/86/89/96/569868996.db2.gz	MKTUHGNWRPQFPJ-HYBUGGRVSA-N	0	0	488.650	3.535	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@@H]1c1cccc(F)c1	ZINC000217604986	569880470	/nfs/dbraw/zinc/88/04/70/569880470.db2.gz	NTZSCVBZMHMKHB-CDHQVMDDSA-N	0	0	455.507	3.821	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3cccs3)C2)[C@@H]1c1cccc(F)c1	ZINC000217605070	569880474	/nfs/dbraw/zinc/88/04/74/569880474.db2.gz	NTZSCVBZMHMKHB-CWFSZBLJSA-N	0	0	455.507	3.821	50	30		JHEARN
CCOc1ccc([C@H]2[C@@H](C(=O)OC)C(=O)C(C(=O)OC)[C@@H](c3ccc(C#N)cc3)C2(C#N)C#N)cc1	ZINC000221572517	569883767	/nfs/dbraw/zinc/88/37/67/569883767.db2.gz	MAIWVGLDMMNKHL-ZLNRFVROSA-N	0	0	485.496	3.646	50	30		JHEARN
COc1ccc(-c2csc(C(C#N)C(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]43)n2)cc1	ZINC000230220287	570046276	/nfs/dbraw/zinc/04/62/76/570046276.db2.gz	SFZWSODSTVTUPT-DJABAAGCSA-N	0	0	456.593	3.721	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCc1ccccc1)[C@H]2c1cccc([N+](=O)[O-])c1	ZINC000239030670	570048569	/nfs/dbraw/zinc/04/85/69/570048569.db2.gz	CFDURMWOGXLHBU-LDLFBNOTSA-N	0	0	490.512	3.951	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(OC)c(OC)c1	ZINC000239415335	570051805	/nfs/dbraw/zinc/05/18/05/570051805.db2.gz	UEPFSLPRCHOJRL-ZQQNNKCXSA-N	0	0	483.561	3.803	50	30		JHEARN
C=CCOC[C@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1)CC1CC1	ZINC000245330425	570066797	/nfs/dbraw/zinc/06/67/97/570066797.db2.gz	YKPFROJBLVIBKF-ZJSXRUAMSA-N	0	0	470.635	3.528	50	30		JHEARN
CC(=CN=Nc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N2CCOCC2)n1)Cc1ccccc1	ZINC000252590312	570084030	/nfs/dbraw/zinc/08/40/30/570084030.db2.gz	ARGLDMXMGGYVCX-VOVYCXIOSA-N	0	0	460.498	3.861	50	30		JHEARN
CN(C)c1ccc(C=NNC(=N)S[C@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2=O)cc1	ZINC000252608594	570085771	/nfs/dbraw/zinc/08/57/71/570085771.db2.gz	HLQLUCNFMBPXSS-KRWDZBQOSA-N	0	0	464.378	3.983	50	30		JHEARN
CC(=NOCC(=O)NCCCCCCNC(=O)CON=C(C)c1cccs1)c1cccs1	ZINC000252627721	570088675	/nfs/dbraw/zinc/08/86/75/570088675.db2.gz	SAFHIKNZAWZUNO-UHFFFAOYSA-N	0	0	478.640	3.784	50	30		JHEARN
Cc1ccc(S(=O)(=O)O[C@@H]2[C@H]([C@@H]3COC4(CCCCC4)O3)O[C@H]3OC4(CCCCC4)O[C@@H]23)cc1	ZINC000252633167	570089477	/nfs/dbraw/zinc/08/94/77/570089477.db2.gz	WAVQVKLUPFTZDO-HPAIXVDQSA-N	0	0	494.606	3.945	50	30		JHEARN
C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC(=O)CC[C@]34C)[C@H]1CC[C@H]2OC(=O)CCC(=O)ON1C(=O)CCC1=O	ZINC000252693316	570094548	/nfs/dbraw/zinc/09/45/48/570094548.db2.gz	CARPGULQCHTENP-MJMYUVCKSA-N	0	0	487.593	3.897	50	30	biogenic	JHEARN
N#Cc1ccccc1N1CCN2c3ccc(C(F)(F)F)cc3C[C@H](C(=O)NCC3CC3)[C@H]2C1	ZINC000253389757	570095637	/nfs/dbraw/zinc/09/56/37/570095637.db2.gz	BLZZOEWHHYJHOC-NZQKXSOJSA-N	0	0	454.496	3.971	50	30		JHEARN
COc1ccc([C@H]2O[C@H]2C(=O)c2c(Br)c3c(c(OC)c2OC)OCO3)cc1OC	ZINC000253470539	570099050	/nfs/dbraw/zinc/09/90/50/570099050.db2.gz	CIBNEMZCWYHNPO-QAPCUYQASA-N	0	0	467.268	3.535	50	30		JHEARN
C=C1[C@H](C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]2(O)[C@H](/C=C/C[C@H](C)CCC[C@H]2CCC(=O)O2)[C@H]1O	ZINC000253591970	570104061	/nfs/dbraw/zinc/10/40/61/570104061.db2.gz	VJQJWFGRYRQFRH-OYLIYFSDSA-N	0	0	481.633	3.716	50	30		JHEARN
C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]2(C)[C@]1(OC(=O)c1ccccc1)C(=O)CO	ZINC000257358279	570153692	/nfs/dbraw/zinc/15/36/92/570153692.db2.gz	SOQJPQZCPBDOMF-HLHBVHBISA-N	0	0	496.575	3.760	50	30		JHEARN
C=CCN1C(=O)/C(=C/c2ccc(OS(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)SC1=S	ZINC000002961496	194181910	/nfs/dbraw/zinc/18/19/10/194181910.db2.gz	SCWBBEONZWYUNH-VBKFSLOCSA-N	0	0	462.530	3.750	50	30		JHEARN
CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)c2ccc(C#N)cc2)nc1C	ZINC000003284005	194263490	/nfs/dbraw/zinc/26/34/90/194263490.db2.gz	RAWXEEJZYSTUPY-UHFFFAOYSA-N	0	0	463.515	3.890	50	30		JHEARN
C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NC(C)C)c1	ZINC000003430716	194321835	/nfs/dbraw/zinc/32/18/35/194321835.db2.gz	MWDDWQIAZSDTRM-UHFFFAOYSA-N	0	0	484.496	3.768	50	30		JHEARN
C=CCn1c(S[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)nc2sc(CC)cc2c1=O	ZINC000003446760	194327485	/nfs/dbraw/zinc/32/74/85/194327485.db2.gz	JWKFBXUOGIUHHX-ZDUSSCGKSA-N	0	0	457.577	3.732	50	30		JHEARN
CCCCC(=O)O[C@]1(C(=O)CO)[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	ZINC000003882051	194366627	/nfs/dbraw/zinc/36/66/27/194366627.db2.gz	SNHRLVCMMWUAJD-OMPPIWKSSA-N	0	0	476.585	3.637	50	30	biogenic,in-man	JHEARN
Cc1ccccc1C(=O)N[C@]1(C(F)(F)F)C(=O)N(C[C@@H]2CCCO2)C2=C1C(=O)CC(C)(C)C2	ZINC000004174615	194382466	/nfs/dbraw/zinc/38/24/66/194382466.db2.gz	DVGDBZPNAIMRAV-WNSKOXEYSA-N	0	0	464.484	3.690	50	30		JHEARN
COc1ccccc1NC(=O)CN1CCN(c2nc(-c3ccccc3)c3c(c2C#N)CCC3)CC1	ZINC000009059486	194517410	/nfs/dbraw/zinc/51/74/10/194517410.db2.gz	LEOHVRADKWWTFK-UHFFFAOYSA-N	0	0	467.573	3.878	50	30		JHEARN
COc1ccccc1-n1nnnc1SCCC(=O)Nc1sc2c(c1C#N)CCCCC2	ZINC000009642363	194847711	/nfs/dbraw/zinc/84/77/11/194847711.db2.gz	IHVRDBKOBLPVRH-UHFFFAOYSA-N	0	0	454.581	3.994	50	30		JHEARN
C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)N3CCCN(Cc4ccc(C#N)cc4)CC3)cc2)C1	ZINC000009883194	195011354	/nfs/dbraw/zinc/01/13/54/195011354.db2.gz	LPKLSLANWOIVMQ-SZPZYZBQSA-N	0	0	494.661	3.573	50	30		JHEARN
C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)OCC(=O)Nc2sccc2C#N)cc1	ZINC000012667523	195081820	/nfs/dbraw/zinc/08/18/20/195081820.db2.gz	CBAAUUXIGOAHKL-HZPDHXFCSA-N	0	0	455.536	3.584	50	30		JHEARN
Cc1c(C)n(Cc2ccc(F)cc2)c(NC(=O)CSc2nnnn2-c2ccccc2)c1C#N	ZINC000012761736	195111139	/nfs/dbraw/zinc/11/11/39/195111139.db2.gz	BEDTYEZNPXERAQ-UHFFFAOYSA-N	0	0	461.526	3.871	50	30		JHEARN
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N[C@H](c2cccs2)c2ccccc2)CC1	ZINC000012880581	195168165	/nfs/dbraw/zinc/16/81/65/195168165.db2.gz	FYZFHRLZHOCYRR-QHCPKHFHSA-N	0	0	465.600	3.926	50	30		JHEARN
CN(CC(=O)Nc1cccc(F)c1)Cc1nc2scc(-c3ccccc3)c2c(=O)n1CC#N	ZINC000058133225	195365318	/nfs/dbraw/zinc/36/53/18/195365318.db2.gz	JSZQBXWGZIMZFE-UHFFFAOYSA-N	0	0	461.522	3.858	50	30		JHEARN
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)cc1	ZINC000102369021	130123231	/nfs/dbraw/zinc/12/32/31/130123231.db2.gz	QXARCESQXYSPBT-NXLSWJSLSA-N	0	0	464.562	3.618	50	30		JHEARN
CC(C)Oc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000102374355	130124575	/nfs/dbraw/zinc/12/45/75/130124575.db2.gz	ORMIVQYUMICWPY-HOGKFDNTSA-N	0	0	470.591	3.679	50	30		JHEARN
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)c1C	ZINC000102485260	130139453	/nfs/dbraw/zinc/13/94/53/130139453.db2.gz	ZWYHHIQTXGDHKC-HFEWCJDKSA-N	0	0	459.502	3.825	50	30		JHEARN
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)cc1	ZINC000102489419	130143218	/nfs/dbraw/zinc/14/32/18/130143218.db2.gz	UGKSENZOLHRGSP-NXLSWJSLSA-N	0	0	464.562	3.619	50	30		JHEARN
CCOc1ccc([C@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2Cc2cccnc2)cc1	ZINC000102498220	130152151	/nfs/dbraw/zinc/15/21/51/130152151.db2.gz	PTMUBXIBGYLZSS-BUANBSPESA-N	0	0	489.528	3.834	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC(C)C)cc2)cc1	ZINC000102507142	130161877	/nfs/dbraw/zinc/16/18/77/130161877.db2.gz	FRMLJSOFFXMNDA-IUKMQXEJSA-N	0	0	494.588	3.626	50	30		JHEARN
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@H]3c3cccc(Cl)c3)ccc2O1	ZINC000102517931	130170841	/nfs/dbraw/zinc/17/08/41/130170841.db2.gz	GEZOEGAIXJRDLG-WZLGSTDNSA-N	0	0	496.991	3.807	50	30		JHEARN
COc1cccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	ZINC000102712319	130258600	/nfs/dbraw/zinc/25/86/00/130258600.db2.gz	YENCTGNNRZVMNH-IUKMQXEJSA-N	0	0	494.588	3.626	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1	ZINC000102804602	130312256	/nfs/dbraw/zinc/31/22/56/130312256.db2.gz	GRJXDCOIVXGLPO-AYWGPLOBSA-N	0	0	490.512	3.738	50	30		JHEARN
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)cc1C	ZINC000102877770	130351563	/nfs/dbraw/zinc/35/15/63/130351563.db2.gz	SLDKLRYNNZBJRT-IUKMQXEJSA-N	0	0	493.604	3.713	50	30		JHEARN
O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccs1	ZINC000102925913	130396789	/nfs/dbraw/zinc/39/67/89/130396789.db2.gz	HAYVRGCWSIIHSF-JBCNATCCSA-N	0	0	452.532	3.638	50	30		JHEARN
C#CCN(C(=O)C[C@]1(c2cccc(OC)c2)CC(=O)N(C2CCCC2)C1=O)C1CCCCC1	ZINC000012042190	518253861	/nfs/dbraw/zinc/25/38/61/518253861.db2.gz	ZRWKYVXSQODQNX-HHHXNRCGSA-N	0	0	450.579	3.819	50	30		JHEARN
C#CCNC(=O)CSc1nc2sc3c(c2c(=O)n1CCc1ccc(F)cc1)CCCC3	ZINC000012908809	518277182	/nfs/dbraw/zinc/27/71/82/518277182.db2.gz	DQBMLFNJTKPEIK-UHFFFAOYSA-N	0	0	455.580	3.560	50	30		JHEARN
C#CCOC[C@@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)C1CC1	ZINC000036304515	518304027	/nfs/dbraw/zinc/30/40/27/518304027.db2.gz	PADBBXZHHAOSFD-QHCPKHFHSA-N	0	0	461.562	3.957	50	30		JHEARN
C=C(C)CN1C(=O)N[C@](CC)(C2CCN(C(=O)c3cccc(Cn4nc(C)cc4C)c3)CC2)C1=O	ZINC000014879677	518602311	/nfs/dbraw/zinc/60/23/11/518602311.db2.gz	RCBICYORUGKDKB-HHHXNRCGSA-N	0	0	477.609	3.677	50	30		JHEARN
C=C1CC[C@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(C)=O	ZINC000015415104	518665333	/nfs/dbraw/zinc/66/53/33/518665333.db2.gz	KJFJXGDQSMGFTO-LSMRWNMOSA-N	0	0	476.566	3.675	50	30	biogenic	JHEARN
C=CCN(C(=O)CCS(=O)(=O)c1ccc2c(c1)OCCO2)c1nc(-c2ccccc2)cs1	ZINC000014723759	518730408	/nfs/dbraw/zinc/73/04/08/518730408.db2.gz	BUGVUTPLJICHDC-UHFFFAOYSA-N	0	0	470.572	3.964	50	30		JHEARN
C=CCN(CC(=O)N1CCCN(c2ccc(-c3ccc(C)cc3)nn2)CC1)C(=O)c1cccs1	ZINC000036071263	518747312	/nfs/dbraw/zinc/74/73/12/518747312.db2.gz	RZCRMLZNGWHGTL-UHFFFAOYSA-N	0	0	475.618	3.881	50	30		JHEARN
C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(OC)c1)C[C@@H](O)COC(C)C	ZINC000036308953	518750004	/nfs/dbraw/zinc/75/00/04/518750004.db2.gz	XDZXHLSYPYXAME-YKSBVNFPSA-N	0	0	488.650	3.535	50	30		JHEARN
C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(OC)cc1)C[C@H](O)COC(C)C	ZINC000036310075	518750196	/nfs/dbraw/zinc/75/01/96/518750196.db2.gz	MKTUHGNWRPQFPJ-RDPSFJRHSA-N	0	0	488.650	3.535	50	30		JHEARN
C=CCN(Cc1ccc(Br)s1)C(=O)COC(=O)c1cc(=O)c2ccccc2o1	ZINC000037115881	518776423	/nfs/dbraw/zinc/77/64/23/518776423.db2.gz	ABPVHXCVADHYBF-UHFFFAOYSA-N	0	0	462.321	3.989	50	30		JHEARN
C=CCN(Cc1cnc(S(=O)(=O)Cc2ccc(F)cc2)n1C(C)C)C(=S)NC(C)C	ZINC000036042894	518791810	/nfs/dbraw/zinc/79/18/10/518791810.db2.gz	SODDQRDHBGNAGP-UHFFFAOYSA-N	0	0	452.621	3.848	50	30		JHEARN
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\S(=O)(=O)c1ccc(CC)cc1	ZINC000013843487	518842370	/nfs/dbraw/zinc/84/23/70/518842370.db2.gz	QMBPKYGNORHLIL-IPQBESIJSA-N	0	0	475.567	3.592	50	30		JHEARN
C=CCNC(=O)[C@@H]1CCCN(C(=O)c2cccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2)C1	ZINC000021710505	518919640	/nfs/dbraw/zinc/91/96/40/518919640.db2.gz	UQOXQFCACRUVNW-HXUWFJFHSA-N	0	0	483.634	3.939	50	30		JHEARN
C=CCNC(=O)[C@H](NC(=O)c1ccccc1)C1CCN(C(=O)Nc2cccc(Cl)c2)CC1	ZINC000036213642	518928271	/nfs/dbraw/zinc/92/82/71/518928271.db2.gz	ORRRPECCHBNWFN-OAQYLSRUSA-N	0	0	454.958	3.685	50	30		JHEARN
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1	ZINC000002838598	518940179	/nfs/dbraw/zinc/94/01/79/518940179.db2.gz	BWLWZJSWEJLOPF-UHFFFAOYSA-N	0	0	481.549	3.884	50	30		JHEARN
C=CCNC(=O)c1cn(C2CCCC2)cc(C(=O)NCc2ccc(OC(F)(F)F)cc2)c1=O	ZINC000012164074	518945363	/nfs/dbraw/zinc/94/53/63/518945363.db2.gz	NIJVEWUIQYKERC-UHFFFAOYSA-N	0	0	463.456	3.708	50	30		JHEARN
C=CCNS(=O)(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)c3ccncc23)c1	ZINC000010818340	518957566	/nfs/dbraw/zinc/95/75/66/518957566.db2.gz	XBVZNDUTSBNAEI-UHFFFAOYSA-N	0	0	450.564	3.942	50	30		JHEARN
C=CCOC[C@@H](O)CN(Cc1c(-c2ccccc2)noc1N1CCOCC1)Cc1ccc(F)cc1	ZINC000036249815	518987305	/nfs/dbraw/zinc/98/73/05/518987305.db2.gz	IACZQLMAHLLXHY-DEOSSOPVSA-N	0	0	481.568	3.883	50	30		JHEARN
C=CCOC[C@H](O)CN(CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC	ZINC000036304365	518991428	/nfs/dbraw/zinc/99/14/28/518991428.db2.gz	XNJJHFXNQQDHDN-HSZRJFAPSA-N	0	0	481.593	3.994	50	30		JHEARN
C=CCOC[C@H](O)CN(Cc1ccccc1Cl)C[C@@H]1CC(c2ccc3c(c2)OCO3)=NO1	ZINC000036146628	518995683	/nfs/dbraw/zinc/99/56/83/518995683.db2.gz	UFJYKXFJYARCBW-UXHICEINSA-N	0	0	458.942	3.627	50	30		JHEARN
C=CCOc1c(OC)cccc1[C@H]1CC(=O)Nc2c1c(C)nn2-c1ccc(N2CCCC2)nn1	ZINC000065362652	519005154	/nfs/dbraw/zinc/00/51/54/519005154.db2.gz	KZJXFRDHMAVXQQ-GOSISDBHSA-N	0	0	460.538	3.618	50	30		JHEARN
C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1	ZINC000033601511	519012683	/nfs/dbraw/zinc/01/26/83/519012683.db2.gz	MDCQOJMAMZWAEF-CJLVFECKSA-N	0	0	479.558	3.763	50	30		JHEARN
CC(C)(C)c1ccc(C(=O)NCCC(=O)Nc2cccc(S(=O)(=O)N=C3CCCCCN3)c2)cc1	ZINC000015904714	519018804	/nfs/dbraw/zinc/01/88/04/519018804.db2.gz	GUODUJRVRYLORE-UHFFFAOYSA-N	0	0	498.649	3.994	50	30		JHEARN
C=CCOc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccccc3O2)cc1	ZINC000064986328	519040089	/nfs/dbraw/zinc/04/00/89/519040089.db2.gz	NOQTZAKHJXGLLV-XMMPIXPASA-N	0	0	480.542	3.855	50	30		JHEARN
C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCCOc1ccc(OC)cc1	ZINC000009190131	519177277	/nfs/dbraw/zinc/17/72/77/519177277.db2.gz	FTNNRBDBOIYYBG-UHFFFAOYSA-N	0	0	468.579	3.625	50	30		JHEARN
C=CCn1c(CN(C[C@@H]2CCCO2)C(=O)c2cccs2)cnc1S(=O)(=O)Cc1ccccc1	ZINC000036031251	519180403	/nfs/dbraw/zinc/18/04/03/519180403.db2.gz	YOHHJWGXMUDNGK-NRFANRHFSA-N	0	0	485.631	3.926	50	30		JHEARN
C=CCn1c(Cc2c(C)[nH]c3ccccc32)nnc1SCC(=O)NCc1ccc2c(c1)OCO2	ZINC000015835346	519191033	/nfs/dbraw/zinc/19/10/33/519191033.db2.gz	PFHCZFJTIFHQLA-UHFFFAOYSA-N	0	0	475.574	3.982	50	30		JHEARN
C=CCn1c(SCC(=O)N2CCN(c3ccccc3OC)CC2)nnc1-c1cccc(C)c1	ZINC000009504552	519203324	/nfs/dbraw/zinc/20/33/24/519203324.db2.gz	QIAOIBYVZWCEBU-UHFFFAOYSA-N	0	0	463.607	3.889	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nnc1-c1ccccc1OC	ZINC000009670019	519228599	/nfs/dbraw/zinc/22/85/99/519228599.db2.gz	SVSRHAQVPNTTHZ-UHFFFAOYSA-N	0	0	483.619	3.910	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C)C3)nc2ccccc2c1=O	ZINC000009283159	519229546	/nfs/dbraw/zinc/22/95/46/519229546.db2.gz	KYXJFBJVCPZOTK-ZDUSSCGKSA-N	0	0	468.604	3.599	50	30		JHEARN
C=CCn1c(SCc2nc(-c3ccc(OC)cc3OC)no2)nc2cc3c(cc2c1=O)OCO3	ZINC000033279715	519246536	/nfs/dbraw/zinc/24/65/36/519246536.db2.gz	YTQLBHJBEDFFNY-UHFFFAOYSA-N	0	0	480.502	3.671	50	30		JHEARN
CC(C)c1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000009176637	519839363	/nfs/dbraw/zinc/83/93/63/519839363.db2.gz	OMXMYKZBPWQOAZ-ZHHPLPSFSA-N	0	0	452.526	3.703	50	30		JHEARN
CCCOc1ccc(N2/C(=N/C(=O)CCC)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OCCC	ZINC000016741011	520383271	/nfs/dbraw/zinc/38/32/71/520383271.db2.gz	BENMSCMVRRTJDL-ARAAEYRJSA-N	0	0	454.614	3.666	50	30		JHEARN
CCCOc1ccc(N2/C(=N/C(=O)CCC)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OCCC	ZINC000016741012	520383767	/nfs/dbraw/zinc/38/37/67/520383767.db2.gz	BENMSCMVRRTJDL-ODKNCQNMSA-N	0	0	454.614	3.666	50	30		JHEARN
CCCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	ZINC000009008577	520420245	/nfs/dbraw/zinc/42/02/45/520420245.db2.gz	IIQIXLJHRPZECL-NPJIAGGLSA-N	0	0	494.588	3.628	50	30		JHEARN
CCCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC	ZINC000009462877	520421605	/nfs/dbraw/zinc/42/16/05/520421605.db2.gz	AKMCMWOQVVXWBU-JOCHJYFZSA-N	0	0	465.506	3.942	50	30		JHEARN
CCCOc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN2CCOCC2)c1	ZINC000009275722	520464366	/nfs/dbraw/zinc/46/43/66/520464366.db2.gz	BFMKGOXAIXDABG-ZHHPLPSFSA-N	0	0	468.550	3.521	50	30		JHEARN
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc(OC)c(OC)c(OC)c2)C1=O	ZINC000009296148	520531729	/nfs/dbraw/zinc/53/17/29/520531729.db2.gz	YRVXCOMRNUVGJC-AQTBWJFISA-N	0	0	469.515	3.574	50	30		JHEARN
CCOC(=O)C1CCN(CN2c3ccccc3/C(=N\NC(=S)Nc3ccc(C)cc3C)C2=O)CC1	ZINC000020684771	520577940	/nfs/dbraw/zinc/57/79/40/520577940.db2.gz	AEWGPIFQWQXIQR-WEMUOSSPSA-N	0	0	493.633	3.573	50	30		JHEARN
CCCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc3c(c1)C[C@H](C)O3)=C(O)C(=O)N2CCOC	ZINC000009557566	520600266	/nfs/dbraw/zinc/60/02/66/520600266.db2.gz	UJKPPWYISRGIRB-YMGMXPECSA-N	0	0	490.556	3.536	50	30		JHEARN
CCOc1cc([C@@H]2C(C(=O)O[C@H](C)CC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)ccc1O	ZINC000035898379	520773952	/nfs/dbraw/zinc/77/39/52/520773952.db2.gz	SJPWJSOQEIUQRL-UOSAEHAVSA-N	0	0	471.550	3.746	50	30		JHEARN
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)cc1	ZINC000009242490	520857745	/nfs/dbraw/zinc/85/77/45/520857745.db2.gz	KOUPHHAGCNPZMM-DEOSSOPVSA-N	0	0	479.577	3.561	50	30		JHEARN
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(O)c(OC)c2)cc1	ZINC000009361107	520859274	/nfs/dbraw/zinc/85/92/74/520859274.db2.gz	VSGSZULTTMIXAR-JOCHJYFZSA-N	0	0	455.507	3.804	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2F)cc1C	ZINC000009993596	520874267	/nfs/dbraw/zinc/87/42/67/520874267.db2.gz	RKHYAVHLEFWAPT-XMMPIXPASA-N	0	0	482.552	3.833	50	30		JHEARN
CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCOCCO)[C@H]2c2ccc(C(C)C)cc2)cc1	ZINC000009424592	520877875	/nfs/dbraw/zinc/87/78/75/520877875.db2.gz	VSNFLHVLZJZBHV-QHCPKHFHSA-N	0	0	453.535	3.796	50	30		JHEARN
CCCCOc1cccc(N2C(=NC(=O)Cc3ccccc3OC)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000009423395	520902981	/nfs/dbraw/zinc/90/29/81/520902981.db2.gz	FOMKZOPWWJEXLW-UDGYQBFBSA-N	0	0	488.631	3.718	50	30		JHEARN
CCCCOc1ccccc1[C@@H]1C(C(=O)OCCOC)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@@H](C)C2	ZINC000004764876	520917275	/nfs/dbraw/zinc/91/72/75/520917275.db2.gz	JOAPYTHYJLHCID-JFJYTDJESA-N	0	0	485.577	3.668	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1	ZINC000009672774	521237063	/nfs/dbraw/zinc/23/70/63/521237063.db2.gz	BQNRIBQVVXMGTH-GJULWVSJSA-N	0	0	487.618	3.995	50	30		JHEARN
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(F)cc2)c1C	ZINC000009160748	521359806	/nfs/dbraw/zinc/35/98/06/521359806.db2.gz	XOJGFDICABVXEC-JOCHJYFZSA-N	0	0	494.523	3.812	50	30		JHEARN
CCCc1cc(C(=O)OCC(=O)N2CCN([C@H](C#N)c3ccc(OC)cc3)CC2)sc1C	ZINC000024528553	521363030	/nfs/dbraw/zinc/36/30/30/521363030.db2.gz	JLBKBXKIZITXEA-OAQYLSRUSA-N	0	0	455.580	3.584	50	30		JHEARN
CCOC(=O)c1ccc(/N=C2/S/C(=C/c3ccc(OCC(=O)OC)cc3)C(=O)N2C)cc1	ZINC000016247941	521463451	/nfs/dbraw/zinc/46/34/51/521463451.db2.gz	IPYBUDIUDSFYIM-HOOOWYMWSA-N	0	0	454.504	3.649	50	30		JHEARN
CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N/C(=N/N=C(/C)c3ccc(Cl)s3)S2)cc1	ZINC000012411026	521510331	/nfs/dbraw/zinc/51/03/31/521510331.db2.gz	NUTTZEZAOMWTBG-BHVZIVLHSA-N	0	0	478.983	3.919	50	30		JHEARN
CCOc1ccccc1[C@@H]1C(C(=O)c2ccc(OC)cc2C)=C(O)C(=O)N1CCCN1CCOCC1	ZINC000009370651	521579339	/nfs/dbraw/zinc/57/93/39/521579339.db2.gz	JUURLUNOTAEEBF-RUZDIDTESA-N	0	0	494.588	3.703	50	30		JHEARN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)cc1	ZINC000020190611	521710123	/nfs/dbraw/zinc/71/01/23/521710123.db2.gz	UYYGTRMRLZFQBV-UQIDSAAFSA-N	0	0	473.591	3.605	50	30		JHEARN
CCNC(=O)[C@H]1CC(=O)N(CCc2ccc(OC)c(OC)c2)/C(=N/c2ccc(F)cc2)S1	ZINC000009763543	521747016	/nfs/dbraw/zinc/74/70/16/521747016.db2.gz	IFZXQCMJCNKBAP-HZYJKNPPSA-N	0	0	459.543	3.543	50	30		JHEARN
COCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@@H]2c1cccc(Cl)c1Cl	ZINC000003646326	522053910	/nfs/dbraw/zinc/05/39/10/522053910.db2.gz	VTOLEYBIHRXAHI-HNNXBMFYSA-N	0	0	470.312	3.655	50	30		JHEARN
COc1cc(C2=NO[C@@]3(c4ccccc4NC3=O)[C@H]2C(=O)c2cccs2)ccc1OCC#N	ZINC000009409842	522308308	/nfs/dbraw/zinc/30/83/08/522308308.db2.gz	XAZLUXUTSOPIRU-YKSBVNFPSA-N	0	0	459.483	3.740	50	30		JHEARN
CCc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C1=C([n+]2ccc(C)cc2)C(=O)N(CC(C)C)C1=O	ZINC000016571063	522636603	/nfs/dbraw/zinc/63/66/03/522636603.db2.gz	SNCJRKLFVRROBO-UHFFFAOYSA-O	0	0	465.961	3.783	50	30		JHEARN
COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)C(C)C)c1	ZINC000033480031	522855101	/nfs/dbraw/zinc/85/51/01/522855101.db2.gz	OJEXRWOZKYMSTJ-KXERKJKRSA-N	0	0	494.588	3.882	50	30		JHEARN
COC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	ZINC000027533332	522893877	/nfs/dbraw/zinc/89/38/77/522893877.db2.gz	VBBOZJLFAYENPA-BTYIYWSLSA-N	0	0	465.502	3.570	50	30		JHEARN
CCn1c2ccc(S(N)(=O)=O)cc2nc1SCC(=O)C=C1N(C)c2ccccc2C1(C)C	ZINC000022309366	523269618	/nfs/dbraw/zinc/26/96/18/523269618.db2.gz	MFNYLFWNHZVRER-MTJSOVHGSA-N	0	0	470.620	3.676	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccc(C)s1	ZINC000004763143	523663319	/nfs/dbraw/zinc/66/33/19/523663319.db2.gz	LWPPVZVMWIOXDN-FPSMJMQUSA-N	0	0	461.580	3.638	50	30		JHEARN
CN1C(=O)C[C@@H](C(=O)Nc2ccc(I)cc2)S/C1=N\c1ccccc1	ZINC000008663925	523700407	/nfs/dbraw/zinc/70/04/07/523700407.db2.gz	YLBPEXWALZZMEQ-BAOKRACBSA-N	0	0	465.316	3.881	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(I)cc1	ZINC000009375253	523791319	/nfs/dbraw/zinc/79/13/19/523791319.db2.gz	GIJMDLLZIZYLCS-SFHVURJKSA-N	0	0	477.298	3.824	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccc(OC)cc1OC	ZINC000009243966	523793368	/nfs/dbraw/zinc/79/33/68/523793368.db2.gz	WJYHPPVESKMKSE-HSZRJFAPSA-N	0	0	469.534	3.963	50	30		JHEARN
COC(=O)[C@H](C)Oc1ccc2c(c1)O/C(=C\c1cc(Br)cc3c1OCOC3)C2=O	ZINC000009476636	523887390	/nfs/dbraw/zinc/88/73/90/523887390.db2.gz	YVUWPMHJCOWDIM-ITBPYLDQSA-N	0	0	461.264	3.872	50	30		JHEARN
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(O)cc1	ZINC000019904783	523968522	/nfs/dbraw/zinc/96/85/22/523968522.db2.gz	ZPMCMUVNDOAUSR-SIBVEZHUSA-N	0	0	493.556	3.961	50	30		JHEARN
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(O)cc1	ZINC000019904787	523969489	/nfs/dbraw/zinc/96/94/89/523969489.db2.gz	ZPMCMUVNDOAUSR-BCHFMIIMSA-N	0	0	493.556	3.961	50	30		JHEARN
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1[N+](=O)[O-]	ZINC000035898334	524007927	/nfs/dbraw/zinc/00/79/27/524007927.db2.gz	YKUNGWPTQJSVOV-YNXJIDDESA-N	0	0	456.495	3.550	50	30		JHEARN
COc1ccc(CNC(=O)c2c(N)n(/N=C/c3ccccc3)c3nc4ccccc4nc32)cc1	ZINC000002247885	524065218	/nfs/dbraw/zinc/06/52/18/524065218.db2.gz	VTFJOXUTRHIRLR-MUFRIFMGSA-N	0	0	450.502	3.988	50	30		JHEARN
COc1ccc(Cc2nc3c4c(ncn3n2)OC2=C(C(=O)CCC2)[C@@H]4c2ccco2)cc1OC	ZINC000009348085	524164180	/nfs/dbraw/zinc/16/41/80/524164180.db2.gz	OSGIOFRFUQGMGS-QFIPXVFZSA-N	0	0	458.474	3.857	50	30		JHEARN
COc1ccccc1C(=O)N[C@@]1(C(F)(F)F)C(=O)N(CCc2ccccc2)C(C)=C1C(C)=O	ZINC000003017451	524354719	/nfs/dbraw/zinc/35/47/19/524354719.db2.gz	PGVAFJMKVUFQHX-HSZRJFAPSA-N	0	0	460.452	3.674	50	30		JHEARN
Cc1cc(C)cc(-n2ccnc2SCC(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)c1	ZINC000036387195	524358339	/nfs/dbraw/zinc/35/83/39/524358339.db2.gz	XRVHUCAOPXJNKF-UHFFFAOYSA-N	0	0	483.619	3.691	50	30		JHEARN
C[C@@H]1CCc2c(C#N)c(NC(=O)C3CCN(C4=NS(=O)(=O)c5ccccc54)CC3)sc2C1	ZINC000009254425	524718753	/nfs/dbraw/zinc/71/87/53/524718753.db2.gz	VJJVCXFJGPYKNG-CQSZACIVSA-N	0	0	468.604	3.544	50	30		JHEARN
COc1ccc(Nc2nc(N=NCc3ccccc3Br)nc(N3CCOCC3)n2)cc1	ZINC000008872902	524720271	/nfs/dbraw/zinc/72/02/71/524720271.db2.gz	IHTNPHLRGIINRN-OEAKJJBVSA-N	0	0	484.358	3.669	50	30		JHEARN
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1	ZINC000009271655	524890128	/nfs/dbraw/zinc/89/01/28/524890128.db2.gz	IGMRKDWSQMTOCX-HSZRJFAPSA-N	0	0	461.518	3.877	50	30		JHEARN
Cc1ccc(N(CCC#N)C(=O)COC(=O)c2ccccc2SCC(=O)N2CCCC2)cc1	ZINC000009351090	524895297	/nfs/dbraw/zinc/89/52/97/524895297.db2.gz	CIDCRDGTXIYMSU-UHFFFAOYSA-N	0	0	465.575	3.813	50	30		JHEARN
COc1ccc(OCC(=O)N=C(NCCc2c[nH]c3ccccc23)Nc2nc(C)cc(C)n2)cc1	ZINC000014671507	524927745	/nfs/dbraw/zinc/92/77/45/524927745.db2.gz	QYPDXBOUIUUIOI-UHFFFAOYSA-N	0	0	472.549	3.789	50	30		JHEARN
Cc1ccccc1-n1c(SCC(=O)Nc2c(C#N)oc3ccccc32)nnc1N1CCOCC1	ZINC000008725967	525024555	/nfs/dbraw/zinc/02/45/55/525024555.db2.gz	PLYRNBUDDOJCHO-UHFFFAOYSA-N	0	0	474.546	3.761	50	30		JHEARN
Cc1cc(OCC(C)C)ccc1C(=O)C1C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(O)cc1	ZINC000009403370	525369041	/nfs/dbraw/zinc/36/90/41/525369041.db2.gz	JDPMNGZSUMFFJK-VWLOTQADSA-N	0	0	494.588	3.646	50	30		JHEARN
COc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000009122992	525382444	/nfs/dbraw/zinc/38/24/44/525382444.db2.gz	ZOYLFSMDQZZQAJ-NXLSWJSLSA-N	0	0	476.529	3.585	50	30		JHEARN
COc1ccc([C@H]2C3C(=O)C[C@@H](c4ccc(F)cc4)CC3=Nc3ncnn32)c(OC)c1OC	ZINC000009233256	525393981	/nfs/dbraw/zinc/39/39/81/525393981.db2.gz	MKRXKXXUJNWMCC-QKKBWIMNSA-N	0	0	450.470	3.859	50	30		JHEARN
Cc1c(C)n(Cc2ccco2)c(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2N)c1C#N	ZINC000009467040	525685342	/nfs/dbraw/zinc/68/53/42/525685342.db2.gz	LIOMFRHKNOAXHQ-UHFFFAOYSA-N	0	0	461.551	3.629	50	30		JHEARN
COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(OC)c(OC)c2)c1	ZINC000009328665	525785767	/nfs/dbraw/zinc/78/57/67/525785767.db2.gz	NOQALQMCFYIDOG-OAQYLSRUSA-N	0	0	450.447	3.792	50	30		JHEARN
Cc1cc(/C=C2\S/C(=N\c3ccc(F)cc3)NC2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1	ZINC000018254850	526092824	/nfs/dbraw/zinc/09/28/24/526092824.db2.gz	BWYBGGZGRMKKDW-NDENLUEZSA-N	0	0	470.551	3.772	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccnc1)c1ccc(OCc2ccccc2)cc1	ZINC000009009530	526267655	/nfs/dbraw/zinc/26/76/55/526267655.db2.gz	YXICPUSVEPELOK-SANMLTNESA-N	0	0	499.567	3.571	50	30		JHEARN
N#C[C@@H](c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1	ZINC000023866116	526496434	/nfs/dbraw/zinc/49/64/34/526496434.db2.gz	IUNKFYNDNRQOFR-KRWDZBQOSA-N	0	0	472.767	3.813	50	30		JHEARN
N#Cc1cccc(NC(=O)Cn2cc(-c3nc(-c4ccc(Br)cc4)no3)ccc2=O)c1	ZINC000067289344	526718016	/nfs/dbraw/zinc/71/80/16/526718016.db2.gz	LGFUSEHZDVXKBY-UHFFFAOYSA-N	0	0	476.290	3.838	50	30		JHEARN
O=C1/C(=N\c2cccc(F)c2)c2ccccc2N1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1	ZINC000019818426	526949398	/nfs/dbraw/zinc/94/93/98/526949398.db2.gz	NIKUZQDSMJLFEK-PNHLSOANSA-N	0	0	459.481	3.981	50	30		JHEARN
O=C(C=C1NCCc2cc3c(cc21)OCO3)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1	ZINC000009409560	527652589	/nfs/dbraw/zinc/65/25/89/527652589.db2.gz	CFYGSICSORTIBO-UYRXBGFRSA-N	0	0	474.966	3.613	50	30		JHEARN
O=C(C#Cc1ccccc1)N1CCC2(C[C@H]2C(=O)N2CCN(C/C=C/c3ccccc3)CC2)CC1	ZINC000015003906	527663330	/nfs/dbraw/zinc/66/33/30/527663330.db2.gz	KFJKNCOTQGEGPO-VYTBZZOSSA-N	0	0	467.613	3.524	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccn1)c1ccc(Br)cc1	ZINC000009438844	527672584	/nfs/dbraw/zinc/67/25/84/527672584.db2.gz	AJEPUUPXHCADOR-IBGZPJMESA-N	0	0	467.323	3.709	50	30		JHEARN
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1	ZINC000102368745	534968898	/nfs/dbraw/zinc/96/88/98/534968898.db2.gz	GDGZKGNFQPUVFS-ZHHPLPSFSA-N	0	0	484.980	3.881	50	30		JHEARN
CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000102529827	535285154	/nfs/dbraw/zinc/28/51/54/535285154.db2.gz	CUTCPWLJNGMNFI-AYWGPLOBSA-N	0	0	468.550	3.521	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1	ZINC000102701800	536565302	/nfs/dbraw/zinc/56/53/02/536565302.db2.gz	AZGFICZGZLBMDH-JBCNATCCSA-N	0	0	491.371	3.756	50	30		JHEARN
CCOC(=O)C1=C(N)N(c2ccc(OC)cc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000000714661	553768058	/nfs/dbraw/zinc/76/80/58/553768058.db2.gz	NEZHPNOAUMOHGD-NRFANRHFSA-N	0	0	463.490	3.948	50	30		JHEARN
COc1cccc(/C=N/N2C(=O)c3ccc([N+](=O)[O-])cc3N[C@@H]2c2cccc(OC)c2O)c1O	ZINC000000719163	553770957	/nfs/dbraw/zinc/77/09/57/553770957.db2.gz	KADDRDAFDBHMTL-NWBNNPRYSA-N	0	0	464.434	3.624	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@H](C)NC(=O)c1ccccc1	ZINC000001113997	553910480	/nfs/dbraw/zinc/91/04/80/553910480.db2.gz	IIVXXBGEYDBAIC-INIZCTEOSA-N	0	0	451.552	3.695	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000001120351	553911259	/nfs/dbraw/zinc/91/12/59/553911259.db2.gz	UZZDFVAIAWIZHM-PZJWPPBQSA-N	0	0	452.463	3.751	50	30		JHEARN
C=CCN1C(C(=O)c2ccccc2)=C(NC(=O)COc2ccc(C)cc2)c2ccccc2S1(=O)=O	ZINC000001132553	553914720	/nfs/dbraw/zinc/91/47/20/553914720.db2.gz	XXUCHNNMBWYHST-UHFFFAOYSA-N	0	0	488.565	3.932	50	30		JHEARN
COc1ccc2c(C)nc(N=C(NC(=O)Cc3ccccc3)NC(=O)Cc3ccccc3)nc2c1	ZINC000001255951	553937740	/nfs/dbraw/zinc/93/77/40/553937740.db2.gz	MXYTZVMBOYIGDN-UHFFFAOYSA-N	0	0	467.529	3.652	50	30		JHEARN
CN1C(C(=O)c2ccccc2)=C(NC(=O)c2ccc(Cl)cc2)c2ccccc2S1(=O)=O	ZINC000001410055	553966939	/nfs/dbraw/zinc/96/69/39/553966939.db2.gz	RESTWSDOUGOLLB-UHFFFAOYSA-N	0	0	452.919	3.956	50	30		JHEARN
COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2cccnc2)cc1OC	ZINC000001413339	553967552	/nfs/dbraw/zinc/96/75/52/553967552.db2.gz	LLHDQSINGQRAGN-NRFANRHFSA-N	0	0	450.516	3.981	50	30		JHEARN
C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3cc(OC)c(OC)cc3C(=O)OC)nc21	ZINC000001424514	553969911	/nfs/dbraw/zinc/96/99/11/553969911.db2.gz	AZHPUYKLGQWUST-UHFFFAOYSA-N	0	0	493.545	3.700	50	30		JHEARN
Nc1c(C(=O)NCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1cccc([N+](=O)[O-])c1	ZINC000001773183	553987145	/nfs/dbraw/zinc/98/71/45/553987145.db2.gz	DEHATSBCRRYZCB-RWPZCVJISA-N	0	0	465.473	3.887	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(F)cccc3Cl)c(=O)n2[C@@H]1c1ccccc1	ZINC000001784111	553988744	/nfs/dbraw/zinc/98/87/44/553988744.db2.gz	DNCQKPPFFNOWNL-CNSVBDKNSA-N	0	0	468.937	3.757	50	30		JHEARN
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)C=Cc2ccc(C)cc2)cc1	ZINC000002137119	554062414	/nfs/dbraw/zinc/06/24/14/554062414.db2.gz	LUHVWPYPTCDYKU-XNTDXEJSSA-N	0	0	455.605	3.884	50	30		JHEARN
COC(=O)c1ccc(/C=N/n2c(N)c(C(=O)NC3CCCC3)c3nc4ccccc4nc32)cc1	ZINC000002193727	554088369	/nfs/dbraw/zinc/08/83/69/554088369.db2.gz	YMQZCMOCPKJJAC-MZJWZYIUSA-N	0	0	456.506	3.508	50	30		JHEARN
CC[C@H](C(=O)Oc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1)N1C(=O)C2=CC=CC[C@H]2C1=O	ZINC000002297016	554138107	/nfs/dbraw/zinc/13/81/07/554138107.db2.gz	OEFRLQLJAMIXFP-FYYLOGMGSA-N	0	0	467.477	3.705	50	30		JHEARN
COc1ccc(CCNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCCCCC2)cc1OC	ZINC000002375032	554173034	/nfs/dbraw/zinc/17/30/34/554173034.db2.gz	OSFHGGBKMGMPAL-HXUWFJFHSA-N	0	0	473.577	3.993	50	30		JHEARN
COc1ccc(/C=N/n2c(N)c(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)cc1OC	ZINC000002393148	554180087	/nfs/dbraw/zinc/18/00/87/554180087.db2.gz	JJXANODGAGQYSU-DHRITJCHSA-N	0	0	493.570	3.960	50	30		JHEARN
COc1cc(/C=N/n2c(N)c(C(=O)NCCC(C)C)c3nc4ccccc4nc32)cc(OC)c1OC	ZINC000002397358	554183698	/nfs/dbraw/zinc/18/36/98/554183698.db2.gz	CPCVDDCNTNAKOM-IPPBACCNSA-N	0	0	490.564	3.851	50	30		JHEARN
C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(C[C@@H]3CCCO3)[C@@]23c2ccccc2N(CC)C3=O)cc1	ZINC000002489257	554226998	/nfs/dbraw/zinc/22/69/98/554226998.db2.gz	HFIFFCIULOJSAF-MMTVBGGISA-N	0	0	488.540	3.529	50	30		JHEARN
O=C(Oc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1)c1ccccc1Br	ZINC000002584971	554237903	/nfs/dbraw/zinc/23/79/03/554237903.db2.gz	QJFCFADGAOLZSS-HYARGMPZSA-N	0	0	459.321	3.981	50	30		JHEARN
N#Cc1ccccc1NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1	ZINC000002625110	554249125	/nfs/dbraw/zinc/24/91/25/554249125.db2.gz	DHJDFHZKUJYLOI-UHFFFAOYSA-N	0	0	483.575	3.514	50	30		JHEARN
COC(=O)c1ccn(CSc2nncn2/N=C/c2ccc(COc3ccc(F)cc3Cl)o2)n1	ZINC000002733650	554317930	/nfs/dbraw/zinc/31/79/30/554317930.db2.gz	CAJCJJQCWCEHIU-PGGKNCGUSA-N	0	0	490.904	3.858	50	30		JHEARN
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(O)c(OC)c1	ZINC000002776383	554339740	/nfs/dbraw/zinc/33/97/40/554339740.db2.gz	DKTKIOIDABVGDI-DFBJGRDBSA-N	0	0	463.530	3.952	50	30		JHEARN
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cc(F)ccc1C	ZINC000002860907	554387663	/nfs/dbraw/zinc/38/76/63/554387663.db2.gz	OXXRYSWUYQOGCG-UHFFFAOYSA-N	0	0	457.506	3.712	50	30		JHEARN
C=CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1cc(C)ccc1OC	ZINC000002880037	554401592	/nfs/dbraw/zinc/40/15/92/554401592.db2.gz	RIWOAZCDGRLGQJ-UHFFFAOYSA-N	0	0	469.542	3.832	50	30		JHEARN
Cc1c(NC(=S)NN=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c(=O)n(-c2ccccc2)n1C	ZINC000006142353	554508790	/nfs/dbraw/zinc/50/87/90/554508790.db2.gz	WZBUVKGUABINJT-OYKKKHCWSA-N	0	0	476.518	3.973	50	30		JHEARN
Brc1cccc(Nc2nc(N=NCc3ccccc3)nc(N3CCOCC3)n2)c1	ZINC000008427606	554582918	/nfs/dbraw/zinc/58/29/18/554582918.db2.gz	BUZIATOXUSDZEN-HYARGMPZSA-N	0	0	454.332	3.660	50	30		JHEARN
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)C=Cc2ccc(OC)cc2)cc1	ZINC000008442699	554592353	/nfs/dbraw/zinc/59/23/53/554592353.db2.gz	XGROXRXBLIVTSP-OVCLIPMQSA-N	0	0	471.604	3.584	50	30		JHEARN
COc1ccc(S(=O)(=O)NN=Cc2ccc(OC)c(COc3ccc(C)cc3[N+](=O)[O-])c2)cc1	ZINC000008454035	554599378	/nfs/dbraw/zinc/59/93/78/554599378.db2.gz	DYHFAXLRWJHHNW-UHFFFAOYSA-N	0	0	485.518	3.812	50	30	aggregator	JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(OC)c2OC)cc1	ZINC000008739801	554641528	/nfs/dbraw/zinc/64/15/28/554641528.db2.gz	BHKUPZJHWZEGSQ-FQEVSTJZSA-N	0	0	450.447	3.792	50	30		JHEARN
COc1cccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(I)cc3)S2)c1	ZINC000008742532	554645101	/nfs/dbraw/zinc/64/51/01/554645101.db2.gz	NKIYBPKNMGKWEM-VFOOBRQFSA-N	0	0	495.342	3.890	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(OC)c2OC)cc1	ZINC000008742610	554645108	/nfs/dbraw/zinc/64/51/08/554645108.db2.gz	YOWFSPUXMLWRPB-JOCHJYFZSA-N	0	0	477.517	3.578	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc1	ZINC000008827070	554717054	/nfs/dbraw/zinc/71/70/54/554717054.db2.gz	NECKHDABEGWBJY-XMMPIXPASA-N	0	0	489.528	3.722	50	30		JHEARN
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)c(C)c1	ZINC000008836297	554736208	/nfs/dbraw/zinc/73/62/08/554736208.db2.gz	KYBSKEXHVLGIRL-RUZDIDTESA-N	0	0	493.604	3.870	50	30		JHEARN
COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)cc1	ZINC000008845731	554743753	/nfs/dbraw/zinc/74/37/53/554743753.db2.gz	LRUNUBCBFPXORM-YUNKPMOVSA-N	0	0	463.515	3.961	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)cc1	ZINC000008857657	554754361	/nfs/dbraw/zinc/75/43/61/554754361.db2.gz	KMYHQOJJUKVBNW-QFIPXVFZSA-N	0	0	468.575	3.614	50	30		JHEARN
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1)c1cccc([N+](=O)[O-])c1	ZINC000008859225	554755487	/nfs/dbraw/zinc/75/54/87/554755487.db2.gz	PJZDSXTZZQUBLV-DQAKALGJSA-N	0	0	485.465	3.529	50	30		JHEARN
Cc1nc2c(C)cccn2c1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(Br)cc1	ZINC000008920035	554816920	/nfs/dbraw/zinc/81/69/20/554816920.db2.gz	XGFIXDAHCOGCFT-HXUWFJFHSA-N	0	0	497.393	3.854	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2F)c(C)c1	ZINC000008926683	554823676	/nfs/dbraw/zinc/82/36/76/554823676.db2.gz	SKSUAJXTEQQENE-VWLOTQADSA-N	0	0	494.563	4.000	50	30		JHEARN
Cc1ccc(NC(=O)/C(C#N)=c2\s/c(=C/c3cccs3)c(=O)n2-c2ccccc2)cc1C	ZINC000008951683	554834682	/nfs/dbraw/zinc/83/46/82/554834682.db2.gz	LLMLZDBJNGQYRS-HVXMNXMMSA-N	0	0	457.580	3.719	50	30		JHEARN
C=CCN(Cc1ccc(Br)s1)S(=O)(=O)c1ccc(OC)c(NC(C)=O)c1	ZINC000008987718	554850190	/nfs/dbraw/zinc/85/01/90/554850190.db2.gz	OVSXHALLDXHALG-UHFFFAOYSA-N	0	0	459.387	3.855	50	30		JHEARN
COc1cc(C2=NO[C@]3(c4ccccc4NC3=O)[C@@H]2C(=O)c2ccccc2)ccc1OCC#N	ZINC000008994533	554854395	/nfs/dbraw/zinc/85/43/95/554854395.db2.gz	TZDIGRIEKDVVOB-BKMJKUGQSA-N	0	0	453.454	3.679	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1	ZINC000008996680	554857592	/nfs/dbraw/zinc/85/75/92/554857592.db2.gz	HNVWTDAWLNTUMH-SBXHHDGASA-N	0	0	478.589	3.747	50	30		JHEARN
Cc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000008996978	554858381	/nfs/dbraw/zinc/85/83/81/554858381.db2.gz	TYCIMNFUGBJQKQ-MRJHHRETSA-N	0	0	485.378	3.511	50	30		JHEARN
CC(=O)N1CCc2c(C#N)c(NC(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)sc2C1	ZINC000009391473	555154722	/nfs/dbraw/zinc/15/47/22/555154722.db2.gz	SFIWEAHHOUKMOI-UHFFFAOYSA-N	0	0	494.598	3.602	50	30		JHEARN
CC(C)C[C@@H](C(=O)NO)N(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1	ZINC000009490421	555265857	/nfs/dbraw/zinc/26/58/57/555265857.db2.gz	PLWBLMHHROCTDW-SFHVURJKSA-N	0	0	455.374	3.560	50	30		JHEARN
CCOc1ccc(/C=c2/s/c(=C(\C#N)C(=O)N[C@H](C)c3ccccc3)n(-c3ccccc3)c2=O)cc1	ZINC000009501382	555286016	/nfs/dbraw/zinc/28/60/16/555286016.db2.gz	XXOCMRUCIZRFLB-BVHAFQODSA-N	0	0	495.604	3.678	50	30		JHEARN
C[C@@H]1CCc2c(C#N)c(NC(=O)COC(=O)[C@@]34CCC(=O)N3c3ccccc3S4)sc2C1	ZINC000009633312	555336096	/nfs/dbraw/zinc/33/60/96/555336096.db2.gz	RYPUMMYGPWXSDY-ZLOXQWCVSA-N	0	0	467.572	3.855	50	30		JHEARN
Cc1c(C)n(Cc2ccc(F)cc2)c(NC(=O)CSc2nnnn2-c2ccc(O)cc2)c1C#N	ZINC000009663688	555371599	/nfs/dbraw/zinc/37/15/99/555371599.db2.gz	YKGBEVUYNPAQRP-UHFFFAOYSA-N	0	0	477.525	3.576	50	30		JHEARN
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(-c3ccc(F)cc3)s2)CC1	ZINC000009671957	555392905	/nfs/dbraw/zinc/39/29/05/555392905.db2.gz	OULSSDNVNGKEIC-UHFFFAOYSA-N	0	0	455.536	3.573	50	30		JHEARN
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)Cc1csc(-c2ccc(OC)cc2)n1	ZINC000009683653	555412090	/nfs/dbraw/zinc/41/20/90/555412090.db2.gz	VVZNUNBSOJMUKH-UHFFFAOYSA-N	0	0	457.533	3.797	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)nnc1-c1ccccc1	ZINC000009632069	555462385	/nfs/dbraw/zinc/46/23/85/555462385.db2.gz	PRFNOUYVNRLRIL-UHFFFAOYSA-N	0	0	483.619	3.646	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(F)cccc3Cl)c(=O)n2[C@H]1c1ccccc1	ZINC000019878967	555524861	/nfs/dbraw/zinc/52/48/61/555524861.db2.gz	DNCQKPPFFNOWNL-YMFQVDJJSA-N	0	0	468.937	3.757	50	30		JHEARN
CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000019938388	555556152	/nfs/dbraw/zinc/55/61/52/555556152.db2.gz	QUQQURZJPHMIDZ-DEOSSOPVSA-N	0	0	464.562	3.694	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccnc2)c(OC)c1	ZINC000013691961	555586445	/nfs/dbraw/zinc/58/64/45/555586445.db2.gz	LSEJZTNOZXDBLJ-IBGZPJMESA-N	0	0	451.504	3.955	50	30		JHEARN
Cc1cc(C)cc(NC(=O)/C(C#N)=c2/s/c(=C/c3cccs3)c(=O)n2-c2ccccc2)c1	ZINC000013806374	555623622	/nfs/dbraw/zinc/62/36/22/555623622.db2.gz	JYRKXBNXBRIRMP-BSKLEVBYSA-N	0	0	457.580	3.719	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)cc1	ZINC000020065452	555625133	/nfs/dbraw/zinc/62/51/33/555625133.db2.gz	OTHABKUONCKLIY-DEOSSOPVSA-N	0	0	464.562	3.729	50	30		JHEARN
CCOC(=O)COc1cc(Cl)c([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CCC3)cc1OCC	ZINC000013915400	555647048	/nfs/dbraw/zinc/64/70/48/555647048.db2.gz	YLXGSUZWLLVAEP-JOCHJYFZSA-N	0	0	477.941	3.822	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000020171398	555680808	/nfs/dbraw/zinc/68/08/08/555680808.db2.gz	HVUDZIFALFQCEY-FJEPGKNPSA-N	0	0	476.573	3.786	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1Cl)c1ccc(F)cc1	ZINC000020191639	555692649	/nfs/dbraw/zinc/69/26/49/555692649.db2.gz	WDWQYPCIUQTAQA-OAQYLSRUSA-N	0	0	458.917	3.780	50	30		JHEARN
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4noc(-c5ccccc5)c4c3)CC2)cc1	ZINC000014120100	555693935	/nfs/dbraw/zinc/69/39/35/555693935.db2.gz	WTZIIXANTREKAC-UHFFFAOYSA-N	0	0	472.526	3.513	50	30		JHEARN
CCN(Cc1ccc2c(c1)OCO2)C(=O)CSc1nc(N)c(C(=O)Nc2ccccc2)cc1C#N	ZINC000014128717	555697697	/nfs/dbraw/zinc/69/76/97/555697697.db2.gz	ASTYMNLLNLJXOT-UHFFFAOYSA-N	0	0	489.557	3.657	50	30		JHEARN
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CC2(CCCC2)c2cc3c(cc2[C@H]1C)OCCO3	ZINC000010371432	555699990	/nfs/dbraw/zinc/69/99/90/555699990.db2.gz	SIOVYEZLFGHVAI-GOSISDBHSA-N	0	0	461.562	3.982	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)o2)cc1Cl	ZINC000020230478	555721041	/nfs/dbraw/zinc/72/10/41/555721041.db2.gz	WFXLRNMNVHWAGT-NRFANRHFSA-N	0	0	474.941	3.551	50	30		JHEARN
C=CCn1cc(C(=O)NCc2ccc(F)cc2)c(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc21	ZINC000020240492	555735453	/nfs/dbraw/zinc/73/54/53/555735453.db2.gz	XENPIYAJHKEZJU-UHFFFAOYSA-N	0	0	497.592	3.677	50	30		JHEARN
CCCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1	ZINC000020263099	555745447	/nfs/dbraw/zinc/74/54/47/555745447.db2.gz	IRNQRQNRYBYMJY-DEOSSOPVSA-N	0	0	464.562	3.694	50	30		JHEARN
COCCCn1c(S[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)nc2cc(Cl)ccc2c1=O	ZINC000014248827	555752134	/nfs/dbraw/zinc/75/21/34/555752134.db2.gz	RFYFPLQMZQHOPZ-LHSJRXKWSA-N	0	0	450.992	3.621	50	30		JHEARN
CCOc1cccc([C@H]2C(C(=O)c3cc(Cl)ccc3[O-])=C(O)C(=O)N2CCC[NH+](C)C)c1	ZINC000020309066	555765666	/nfs/dbraw/zinc/76/56/66/555765666.db2.gz	BYIDFSFKIYRMDP-NRFANRHFSA-N	0	0	458.942	3.974	50	30		JHEARN
Cc1ccc(O)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)c1	ZINC000020309330	555765929	/nfs/dbraw/zinc/76/59/29/555765929.db2.gz	YNVIEBDWRAETCV-JOCHJYFZSA-N	0	0	470.953	3.655	50	30		JHEARN
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCC(CCc3ccccc3)CC2)CC1	ZINC000011228874	555768227	/nfs/dbraw/zinc/76/82/27/555768227.db2.gz	ZYPDUXQYPNGKSI-UHFFFAOYSA-N	0	0	465.619	3.830	50	30		JHEARN
CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2[O-])[C@@H]1c1cccc(F)c1	ZINC000020310238	555768418	/nfs/dbraw/zinc/76/84/18/555768418.db2.gz	NZKIQQJCRKMALC-QFIPXVFZSA-N	0	0	456.514	3.850	50	30		JHEARN
C=CCOc1cccc([C@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)c1	ZINC000020310680	555769577	/nfs/dbraw/zinc/76/95/77/555769577.db2.gz	IVWPSVSTIIFDGP-VWLOTQADSA-N	0	0	492.572	3.566	50	30		JHEARN
Cc1c(C#N)c(=O)n(C)c(N2CCC(C)CC2)c1/C=C1\SC(=S)N(Cc2ccco2)C1=O	ZINC000011614267	555790358	/nfs/dbraw/zinc/79/03/58/555790358.db2.gz	LOEQTXGEBRPDQT-ODLFYWEKSA-N	0	0	468.604	3.796	50	30		JHEARN
N#Cc1ccccc1NC(=O)COC(=O)[C@H](CSCc1ccccc1)NC(=O)c1ccccc1	ZINC000012376570	555964446	/nfs/dbraw/zinc/96/44/46/555964446.db2.gz	BWHBZFYKCTVPFY-QHCPKHFHSA-N	0	0	473.554	3.772	50	30		JHEARN
N#Cc1cccc(S(=O)(=O)N(Cc2cc(CN3CCOCC3)cs2)c2cccc(F)c2)c1	ZINC000015730260	555972305	/nfs/dbraw/zinc/97/23/05/555972305.db2.gz	VCVHZTISNWXUDM-UHFFFAOYSA-N	0	0	471.579	3.987	50	30		JHEARN
COc1cc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3nnnn32)ccc1OCC(=O)Nc1ccc(C)cc1	ZINC000012528812	555997582	/nfs/dbraw/zinc/99/75/82/555997582.db2.gz	PQYPCSTVUPOCIK-DEOSSOPVSA-N	0	0	488.548	3.666	50	30		JHEARN
Cc1c(CCC#N)n2ccccc2c1C(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)O[C@@H](C)C2)c1	ZINC000012578094	556077042	/nfs/dbraw/zinc/07/70/42/556077042.db2.gz	ICWJJSDMJYOSCA-HDICACEKSA-N	0	0	465.575	3.733	50	30		JHEARN
N#Cc1ccc(CN2CCN(C(=O)c3ccc(NS(=O)(=O)c4ccc(F)c(F)c4)cc3)CC2)cc1	ZINC000023957046	556106126	/nfs/dbraw/zinc/10/61/26/556106126.db2.gz	QCTZYYDVSJITTN-UHFFFAOYSA-N	0	0	496.539	3.595	50	30		JHEARN
C=CCc1ccc(OC[C@H](O)CN2C(=O)N[C@@](C)(c3ccc(CCC)cc3)C2=O)c(OC)c1	ZINC000012900982	556125904	/nfs/dbraw/zinc/12/59/04/556125904.db2.gz	FXMJLGJRRAYRID-RLWLMLJZSA-N	0	0	452.551	3.583	50	30		JHEARN
O=C(CNC(=O)c1ccc(Cl)cc1Cl)NCC(=O)Nc1cccc(C#Cc2ccccc2)c1	ZINC000012928969	556146442	/nfs/dbraw/zinc/14/64/42/556146442.db2.gz	BUQMZHXKSFRHAQ-UHFFFAOYSA-N	0	0	480.351	3.878	50	30		JHEARN
Cc1nc(SCC(=O)OCc2cc(=O)n3c4ccccc4sc3n2)c(C#N)c(C)c1C	ZINC000024715684	556146491	/nfs/dbraw/zinc/14/64/91/556146491.db2.gz	FXUSFICLUCRAAP-UHFFFAOYSA-N	0	0	450.545	3.937	50	30		JHEARN
CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(NC(=O)C2CCN(c3ccc(C#N)cn3)CC2)c1	ZINC000024754378	556150057	/nfs/dbraw/zinc/15/00/57/556150057.db2.gz	UJHPKPLCDQDUTJ-UHFFFAOYSA-N	0	0	499.637	3.626	50	30		JHEARN
N#Cc1ccc(-c2ccc(OCC(=O)N3CCN(S(=O)(=O)c4ccccc4Cl)CC3)cc2)cc1	ZINC000024842857	556160626	/nfs/dbraw/zinc/16/06/26/556160626.db2.gz	KRWMKRNRMDLQGU-UHFFFAOYSA-N	0	0	495.988	3.791	50	30		JHEARN
C=C(C)CSc1nn(CN2CCN(S(=O)(=O)c3ccccc3Cl)CC2)c(=S)s1	ZINC000012971332	556163165	/nfs/dbraw/zinc/16/31/65/556163165.db2.gz	NECPIOJVRUZWEC-UHFFFAOYSA-N	0	0	477.102	3.960	50	30		JHEARN
COC(=O)C(C(=O)COC(=O)c1c(C)nc(-c2cccs2)nc1SC)=C1Nc2ccccc2N1	ZINC000024925727	556163738	/nfs/dbraw/zinc/16/37/38/556163738.db2.gz	FFCOFBWFMQZNIA-UHFFFAOYSA-N	0	0	496.570	3.884	50	30		JHEARN
C=CCNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCCS3	ZINC000013002271	556195371	/nfs/dbraw/zinc/19/53/71/556195371.db2.gz	IBOFRIZSGQCPFY-UHFFFAOYSA-N	0	0	459.618	3.888	50	30		JHEARN
C=CCn1c(SCc2ncc(-c3cccc(Cl)c3)o2)nnc1[C@H]1CCS(=O)(=O)C1	ZINC000025208665	556205465	/nfs/dbraw/zinc/20/54/65/556205465.db2.gz	ZISWSWLJZMQBOK-AWEZNQCLSA-N	0	0	450.973	3.967	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	ZINC000017180129	556234525	/nfs/dbraw/zinc/23/45/25/556234525.db2.gz	QLUJEBAEWMHFFJ-QFIPXVFZSA-N	0	0	485.533	3.644	50	30		JHEARN
Cc1c(C)n(C2CCCCC2)c(NC(=O)COC(=O)C[C@@H]2Oc3ccccc3NC2=O)c1C#N	ZINC000025798076	556236300	/nfs/dbraw/zinc/23/63/00/556236300.db2.gz	QYNQQMKDKYHNEY-NRFANRHFSA-N	0	0	464.522	3.753	50	30		JHEARN
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S/C1=N/c1cccc([N+](=O)[O-])c1	ZINC000017242603	556243580	/nfs/dbraw/zinc/24/35/80/556243580.db2.gz	GRCHOACPFFIEIR-SGRLSNSRSA-N	0	0	455.452	3.649	50	30		JHEARN
Cn1c(NN=Cc2c(Cl)cccc2Cl)nc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C	ZINC000017249982	556247860	/nfs/dbraw/zinc/24/78/60/556247860.db2.gz	AKCMMFCEMNOZEJ-KIBLKLHPSA-N	0	0	491.766	3.888	50	30		JHEARN
N#C/C(C(=O)Nc1cc(Cl)cc(Cl)c1)=c1\s/c(=C/c2ccncc2)c(=O)n1-c1ccccc1	ZINC000013043481	556249842	/nfs/dbraw/zinc/24/98/42/556249842.db2.gz	PNZXQIMWOCLXPY-QFZVMFEYSA-N	0	0	493.375	3.743	50	30		JHEARN
CCOc1cc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O	ZINC000026532815	556256023	/nfs/dbraw/zinc/25/60/23/556256023.db2.gz	UIRHIZZHNGHCFW-XMMPIXPASA-N	0	0	498.551	3.539	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@H]1c1ccccn1	ZINC000017532966	556262119	/nfs/dbraw/zinc/26/21/19/556262119.db2.gz	WBDABIIUOARSBV-FOVJLYNBSA-N	0	0	490.556	3.804	50	30		JHEARN
C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(OC)c([N+](=O)[O-])c1	ZINC000027017997	556269620	/nfs/dbraw/zinc/26/96/20/556269620.db2.gz	URPOGFGLCFWOSC-QHCPKHFHSA-N	0	0	489.488	3.813	50	30		JHEARN
Cn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(OCc2ccccc2)cc1	ZINC000018143664	556293579	/nfs/dbraw/zinc/29/35/79/556293579.db2.gz	LXMAKPPMOAGGAY-OAQYLSRUSA-N	0	0	463.493	3.818	50	30		JHEARN
C=CCn1c(S[C@H](C)C(=O)N2CCN(Cc3ccccc3)CC2)nnc1-c1ccccc1OC	ZINC000013112915	556315885	/nfs/dbraw/zinc/31/58/85/556315885.db2.gz	BIPVQMKFAMCKSA-HXUWFJFHSA-N	0	0	477.634	3.965	50	30		JHEARN
C[C@H](Sc1ccc(S(=O)(=O)N(C)C)cn1)C(=O)Nc1sc2c(c1C#N)CCCCC2	ZINC000018533857	556322464	/nfs/dbraw/zinc/32/24/64/556322464.db2.gz	UZYOGDPBJIGKGZ-ZDUSSCGKSA-N	0	0	464.638	3.653	50	30		JHEARN
N#Cc1c2c(sc1NC(=O)CCSc1nnc(N3CCCC3)n1C[C@H]1CCCO1)CCCC2	ZINC000028484097	556334011	/nfs/dbraw/zinc/33/40/11/556334011.db2.gz	PNYIKXCICNUGDJ-MRXNPFEDSA-N	0	0	486.667	3.990	50	30		JHEARN
C=CCSc1nnc(NC(=O)[C@H](C)SCc2nc3sc(C)c(C)c3c(=O)[nH]2)s1	ZINC000013134767	556364279	/nfs/dbraw/zinc/36/42/79/556364279.db2.gz	VJLPDOGOEWGNFI-JTQLQIEISA-N	0	0	453.640	3.991	50	30		JHEARN
N#Cc1nc(-c2ccco2)oc1N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1	ZINC000030595858	556368528	/nfs/dbraw/zinc/36/85/28/556368528.db2.gz	OLHLWPUMFSMNKS-UHFFFAOYSA-N	0	0	497.758	3.733	50	30		JHEARN
N#Cc1c2c(sc1NC(=O)CSc1nnc(CN3CCOCC3)n1-c1ccccc1)CCCC2	ZINC000019798964	556376150	/nfs/dbraw/zinc/37/61/50/556376150.db2.gz	ZHCFIPUVFZOSNP-UHFFFAOYSA-N	0	0	494.646	3.642	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(OC)cc1Br	ZINC000019827623	556397098	/nfs/dbraw/zinc/39/70/98/556397098.db2.gz	VSDVYHFDWQRUDM-IBGZPJMESA-N	0	0	450.329	3.997	50	30		JHEARN
CCN(C(=O)[C@H]1CC(=O)N(c2cc(OC)c(OC)c(OC)c2)C1)[C@@H](C)c1ccc(C#N)cc1	ZINC000032800892	556496562	/nfs/dbraw/zinc/49/65/62/556496562.db2.gz	GQCMVQQPIHVFTG-LPHOPBHVSA-N	0	0	451.523	3.547	50	30		JHEARN
N#Cc1c(N)n(-c2ccc(F)cc2)nc1CCCNS(=O)(=O)c1cccc(Cl)c1Cl	ZINC000032911912	556536573	/nfs/dbraw/zinc/53/65/73/556536573.db2.gz	DZMCBMWOXPEVEA-UHFFFAOYSA-N	0	0	468.341	3.683	50	30		JHEARN
COc1ccc(N=C(NCCc2c[nH]c3ccccc23)NC(=O)CCC(=O)N2CCOCC2)cc1	ZINC000032943224	556554147	/nfs/dbraw/zinc/55/41/47/556554147.db2.gz	DGXJQBDKMJZUHO-UHFFFAOYSA-N	0	0	477.565	3.592	50	30		JHEARN
Cc1ccc(-c2nc(CC(=O)Nc3cccc(S(=O)(=O)N=C4CCCN4)c3)cs2)cc1	ZINC000036386968	563129021	/nfs/dbraw/zinc/12/90/21/563129021.db2.gz	DZMYYBDXIVFWEG-UHFFFAOYSA-N	0	0	454.577	3.770	50	30		JHEARN
COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccc(O)c(OC)c2)cc1OC	ZINC000008715655	569596351	/nfs/dbraw/zinc/59/63/51/569596351.db2.gz	QRCYXDYOTAHYFH-QHCPKHFHSA-N	0	0	479.485	3.832	50	30		JHEARN
CCOc1ccc(NC(=NC(=O)c2ccc(OC)c(OC)c2)NCc2c(C)nn(C)c2C)cc1	ZINC000032972363	569604281	/nfs/dbraw/zinc/60/42/81/569604281.db2.gz	RJOQFXUYJLGULP-UHFFFAOYSA-N	0	0	465.554	3.851	50	30		JHEARN
C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)N2CCC[C@@H](NC(=O)CC)C2)ccc1Cl	ZINC000062620984	569613326	/nfs/dbraw/zinc/61/33/26/569613326.db2.gz	VGBHGHISWBSKEJ-LJQANCHMSA-N	0	0	490.025	3.852	50	30		JHEARN
C=CCOc1ccccc1CN1C(=O)[C@]2(SC(NC(C)=O)=NN2C(C)=O)c2ccc(C)c(C)c21	ZINC000033014288	569618105	/nfs/dbraw/zinc/61/81/05/569618105.db2.gz	YHABZYNOAZJFOE-RUZDIDTESA-N	0	0	478.574	3.570	50	30		JHEARN
C=CCNC(=O)c1cccnc1Oc1cccc(NS(=O)(=O)c2ccc(OC)c(OC)c2)c1	ZINC000065059863	569655015	/nfs/dbraw/zinc/65/50/15/569655015.db2.gz	IJFUGPIQLXMBKL-UHFFFAOYSA-N	0	0	469.519	3.608	50	30		JHEARN
C=CCNC(=O)[C@@H](Cc1ccccc1)N1CC2=C(C1=O)[C@H](c1ccc(Cl)cc1)NC(=O)N2CC=C	ZINC000034791920	569660482	/nfs/dbraw/zinc/66/04/82/569660482.db2.gz	LRPUYQLJFXQBKC-QPPBQGQZSA-N	0	0	490.991	3.602	50	30		JHEARN
N#Cc1cccc(NC(=O)NC2CCN(c3nc4cccnc4n(Cc4ccccc4)c3=O)CC2)c1	ZINC000065113351	569664888	/nfs/dbraw/zinc/66/48/88/569664888.db2.gz	WQBIYYZADABYJM-UHFFFAOYSA-N	0	0	479.544	3.502	50	30		JHEARN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000034854318	569667348	/nfs/dbraw/zinc/66/73/48/569667348.db2.gz	ZAZVCFATRGNQGW-YHBQJITHSA-N	0	0	488.562	3.504	50	30		JHEARN
Cc1ccc(Cl)cc1N1CCN(C(Nc2cccc(C(=O)[O-])c2)=[NH+]C[C@H]2CCCO2)CC1	ZINC000065304915	569671510	/nfs/dbraw/zinc/67/15/10/569671510.db2.gz	XZYJBDZVCPLIOP-OAQYLSRUSA-N	0	0	456.974	3.925	50	30		JHEARN
Cc1ccc(-c2noc(C(=O)N3CCCCCC3)n2)cc1S(=O)(=O)Nc1cccc(C#N)c1	ZINC000065319103	569673803	/nfs/dbraw/zinc/67/38/03/569673803.db2.gz	DDHNEFXUJJNAAO-UHFFFAOYSA-N	0	0	465.535	3.734	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nc2nc(N(CC)CC)sc2c1=O	ZINC000065320046	569674404	/nfs/dbraw/zinc/67/44/04/569674404.db2.gz	DJWHFYVOBZRHNE-UHFFFAOYSA-N	0	0	473.624	3.933	50	30		JHEARN
COc1c2c(cc3c1C=C(C(=O)c1ccc(C)c(NC(=O)[C@@H]4CCCO4)c1)N(C)CC3)OCO2	ZINC000079188304	569706968	/nfs/dbraw/zinc/70/69/68/569706968.db2.gz	IQWLMERDUXRLPW-NRFANRHFSA-N	0	0	464.518	3.562	50	30	biogenic	JHEARN
COc1ccc(C)cc1NC(=O)CN1CCCN(S(=O)(=O)c2ccc(Br)cc2)CC1	ZINC000082158698	569708151	/nfs/dbraw/zinc/70/81/51/569708151.db2.gz	BWNFILKABMGOJF-UHFFFAOYSA-N	0	0	496.427	3.751	50	30		JHEARN
CC(C)CCn1c(=O)c2c(ncn2CC(=O)c2ccc(C#N)cc2)n(-c2ccccc2Cl)c1=O	ZINC000095536283	569725767	/nfs/dbraw/zinc/72/57/67/569725767.db2.gz	DJINVGWVOJWQIJ-UHFFFAOYSA-N	0	0	475.936	3.803	50	30		JHEARN
C[C@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1	ZINC000096797850	569743202	/nfs/dbraw/zinc/74/32/02/569743202.db2.gz	WOLSJZNYBSTLIU-CQSZACIVSA-N	0	0	475.427	3.854	50	30		JHEARN
CCCCCCCCCn1c(N=NCc2ccc(OC)cc2OC)nc2c1c(=O)[nH]c(=O)n2C	ZINC000097968811	569748223	/nfs/dbraw/zinc/74/82/23/569748223.db2.gz	OXOCJRUQWHIZFN-PCLIKHOPSA-N	0	0	470.574	3.637	50	30		JHEARN
O=C(ON1C(=O)CCC1=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1	ZINC000097982766	569748426	/nfs/dbraw/zinc/74/84/26/569748426.db2.gz	BEADRWVIFHOSGN-UHFFFAOYSA-N	0	0	462.333	3.901	50	30	in-vitro	JHEARN
CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(OCC)cc3)CC(=O)N2C)cc1	ZINC000100213201	569755604	/nfs/dbraw/zinc/75/56/04/569755604.db2.gz	PJWCAOPTSGIQSV-VWOFGYOZSA-N	0	0	455.536	3.852	50	30		JHEARN
CCOc1ccc(N2C(=O)C[C@H](SC(=N)NN=Cc3c(O)ccc4ccccc43)C2=O)cc1	ZINC000100331556	569757590	/nfs/dbraw/zinc/75/75/90/569757590.db2.gz	NDSDLWFPBHGEEF-WMPMWDHYSA-N	0	0	462.531	3.868	50	30		JHEARN
CCCCCCCCn1c(=N)c(C(=O)NCc2cccnc2)cc2c1nc1ccccn1c2=O	ZINC000100896429	569774752	/nfs/dbraw/zinc/77/47/52/569774752.db2.gz	WGMKMNFIACKNMC-UHFFFAOYSA-N	0	0	458.566	3.814	50	30		JHEARN
COC(=O)C1C(=O)[C@H](C(=O)OC)[C@H](c2ccc(C#N)cc2)C(C#N)(C#N)[C@@H]1c1ccc(C)cc1	ZINC000100914879	569775514	/nfs/dbraw/zinc/77/55/14/569775514.db2.gz	SWDNLVJVNOMMMY-VSKRKVRLSA-N	0	0	455.470	3.556	50	30		JHEARN
C=CCN1C(=O)/C(=C/c2ccc(OC)cc2OC)S/C1=N/S(=O)(=O)c1ccc(C)cc1	ZINC000100913098	569775561	/nfs/dbraw/zinc/77/55/61/569775561.db2.gz	PXIXFEBPYQGHIA-GSSCTWANSA-N	0	0	458.561	3.859	50	30		JHEARN
Cc1ccc(C2=NN(C(=O)CN3C(=O)N[C@@](C)(c4ccc(C#N)cc4)C3=O)[C@H](c3ccco3)C2)cc1	ZINC000036806152	569780843	/nfs/dbraw/zinc/78/08/43/569780843.db2.gz	FEZJFKMHTNJRMQ-CUNXSJBXSA-N	0	0	481.512	3.605	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(Br)c1)c1ccccc1	ZINC000101101138	569782944	/nfs/dbraw/zinc/78/29/44/569782944.db2.gz	AGVHFAIHUURORG-MRJHHRETSA-N	0	0	485.378	3.593	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2F)cc1	ZINC000101287990	569789644	/nfs/dbraw/zinc/78/96/44/569789644.db2.gz	QHHPNQIEJKBARV-SBXHHDGASA-N	0	0	480.536	3.535	50	30		JHEARN
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000101293972	569789904	/nfs/dbraw/zinc/78/99/04/569789904.db2.gz	NSWSRFPJIHRFMA-AYWGPLOBSA-N	0	0	482.964	3.659	50	30		JHEARN
CCCCc1c(C)nc2[nH]c(N(Cc3ccc(C#N)cc3)C(=O)c3ccc(OC)cc3)nn2c1=O	ZINC000101878740	569806891	/nfs/dbraw/zinc/80/68/91/569806891.db2.gz	ZJJBMENOOHGKPB-UHFFFAOYSA-N	0	0	470.533	3.796	50	30		JHEARN
CCN(CC)c1ccc(CN=Nc2nc(NCc3ccccc3)nc(N3CCOCC3)n2)c(OC)c1	ZINC000038822564	569808076	/nfs/dbraw/zinc/80/80/76/569808076.db2.gz	YQXYOEFDKJMWIK-TURZUDJPSA-N	0	0	490.612	3.621	50	30		JHEARN
Cc1ccc(S(=O)(=O)OC[C@H]2CO[C@](Cn3cncn3)(c3ccc(Cl)cc3Cl)O2)cc1	ZINC000039166783	569809297	/nfs/dbraw/zinc/80/92/97/569809297.db2.gz	USLNGHIZGCHFQQ-UZLBHIALSA-N	0	0	484.361	3.567	50	30		JHEARN
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)cc1	ZINC000102170208	569810537	/nfs/dbraw/zinc/81/05/37/569810537.db2.gz	MBRRHRZDNOOFNG-AYWGPLOBSA-N	0	0	484.618	3.927	50	30		JHEARN
CN(Cc1cccc(C#N)c1)C(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1	ZINC000040069835	569815428	/nfs/dbraw/zinc/81/54/28/569815428.db2.gz	IMMNFBJQZUCGFX-UHFFFAOYSA-N	0	0	465.497	3.636	50	30		JHEARN
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1	ZINC000102930750	569828261	/nfs/dbraw/zinc/82/82/61/569828261.db2.gz	LPIAMWJQEFXAIX-ZHHPLPSFSA-N	0	0	461.518	3.721	50	30		JHEARN
CCCCCCCC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2ccc(OC)cc2)[C@H](C)CC)CC1	ZINC000102992239	569830765	/nfs/dbraw/zinc/83/07/65/569830765.db2.gz	TWVZZQLSHQCAEW-YKSBVNFPSA-N	0	0	459.631	3.871	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1F)c1ccc(Cl)cc1	ZINC000104240843	569843859	/nfs/dbraw/zinc/84/38/59/569843859.db2.gz	ZLPVEYJGKXDECX-MRJHHRETSA-N	0	0	458.917	3.623	50	30		JHEARN
COc1cc(OC)cc(C(=O)N=C(NC[C@H]2CCCO2)Nc2cccc(Br)c2)c1	ZINC000046132786	569844882	/nfs/dbraw/zinc/84/48/82/569844882.db2.gz	MHGOEAYPQRPYML-QGZVFWFLSA-N	0	0	462.344	3.843	50	30		JHEARN
C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(OC)cc1)C[C@H](O)COC(C)C	ZINC000105004410	569849737	/nfs/dbraw/zinc/84/97/37/569849737.db2.gz	MKTUHGNWRPQFPJ-GBXCKJPGSA-N	0	0	488.650	3.535	50	30		JHEARN
CCOC(=O)c1ccc(N2C(=O)C[C@@H](SC(=NC#N)Nc3ccccc3Cl)C2=O)cc1	ZINC000113563531	569861947	/nfs/dbraw/zinc/86/19/47/569861947.db2.gz	NOSSLBBHFPGSMI-QGZVFWFLSA-N	0	0	456.911	3.831	50	30		JHEARN
C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1)C[C@@H](O)COC(C)C	ZINC000169680159	569870268	/nfs/dbraw/zinc/87/02/68/569870268.db2.gz	CQAYQWHJKFKGMT-ZJSXRUAMSA-N	0	0	472.651	3.835	50	30		JHEARN
COc1ccc2cc([C@@H]3CC(=O)Oc4ccc5c(c43)O/C(=C/c3cccnc3)C5=O)c(=O)[nH]c2c1	ZINC000217977045	569882286	/nfs/dbraw/zinc/88/22/86/569882286.db2.gz	MJDUUTRGPVFLGX-QYXYNGTPSA-N	0	0	466.449	3.989	50	30		JHEARN
NC1=C(c2nc(-c3ccc(Br)cc3)cs2)C(=O)CN1Cc1nc(-c2ccco2)no1	ZINC000218612553	569883514	/nfs/dbraw/zinc/88/35/14/569883514.db2.gz	VVUOLFGLVWLILP-UHFFFAOYSA-N	0	0	484.335	3.928	50	30		JHEARN
C[C@@H]1COC[C@@H](C)N1CN1c2ccccc2/C(=N/c2ccc(I)cc2)C1=O	ZINC000226761010	570038285	/nfs/dbraw/zinc/03/82/85/570038285.db2.gz	GJJPPYGYWAGMIG-CPZIULHYSA-N	0	0	475.330	3.825	50	30		JHEARN
CN1C(=O)/C(=C/c2ccc(N3CCOCC3)c(F)c2)SC1=Nc1ccc(N2CCOCC2)cc1	ZINC000245253987	570059578	/nfs/dbraw/zinc/05/95/78/570059578.db2.gz	XFVKCGYBCPCYNM-XFFGVCMQSA-N	0	0	482.581	3.733	50	30		JHEARN
C=CCOC[C@H](O)CN(CC=C)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1	ZINC000245328366	570065673	/nfs/dbraw/zinc/06/56/73/570065673.db2.gz	OBAOACMVZYTKHV-NFBKMPQASA-N	0	0	491.053	3.958	50	30		JHEARN
C=CCOC[C@@H](O)C[N@@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1)CC1CC1	ZINC000245330424	570066813	/nfs/dbraw/zinc/06/68/13/570066813.db2.gz	YKPFROJBLVIBKF-XUZZJYLKSA-N	0	0	470.635	3.528	50	30		JHEARN
COc1cccc(C(=O)[C@@H]2[C@H](c3ccncc3)[C@](C#N)(C(N)=O)[C@H]3C=Cc4cc(C)ccc4N32)c1	ZINC000252430814	570080445	/nfs/dbraw/zinc/08/04/45/570080445.db2.gz	LQQSASWYZCEUBT-MEWSVHOLSA-N	0	0	464.525	3.645	50	30		JHEARN
CCOC(=O)c1ccc(N=C2S[C@@H](C(=O)Nc3ccc(OCC)cc3)CC(=O)N2C)cc1	ZINC000252624242	570088060	/nfs/dbraw/zinc/08/80/60/570088060.db2.gz	PJWCAOPTSGIQSV-LJQANCHMSA-N	0	0	455.536	3.852	50	30		JHEARN
COc1ccc(CN=Nc2nc(Nc3ccc(C)c(Cl)c3)nc(N3CCOCC3)n2)cc1	ZINC000252629241	570089050	/nfs/dbraw/zinc/08/90/50/570089050.db2.gz	UBYFHHWBLUPJHK-UHFFFAOYSA-N	0	0	453.934	3.868	50	30		JHEARN
CCOC(=O)c1ccc(N=C2S[C@H](C(=O)Nc3cccc(OCC)c3)CC(=O)N2C)cc1	ZINC000252633870	570089629	/nfs/dbraw/zinc/08/96/29/570089629.db2.gz	WHVCYXHDPCWWHV-IBGZPJMESA-N	0	0	455.536	3.852	50	30		JHEARN
O=[N+]([O-])c1cc(C=NN=c2nc(N3CCCCC3)[nH]c(N3CCCCC3)n2)ccc1Br	ZINC000252637190	570090122	/nfs/dbraw/zinc/09/01/22/570090122.db2.gz	XPXCNXFGUKPWKI-UHFFFAOYSA-N	0	0	489.378	3.969	50	30		JHEARN
CCOc1cc(C#N)c(NC(=O)[C@H](C)n2nc([N+](=O)[O-])c(Br)c2C)cc1OCC	ZINC000001080183	194019913	/nfs/dbraw/zinc/01/99/13/194019913.db2.gz	PFYUVMHPPFGJHI-NSHDSACASA-N	0	0	466.292	3.731	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1cc2c(cc1[N+](=O)[O-])OCO2	ZINC000001135461	194041980	/nfs/dbraw/zinc/04/19/80/194041980.db2.gz	IXVAVZCUSOQYEZ-ZWPURAAJSA-N	0	0	451.435	3.554	50	30		JHEARN
COc1cccc(/C=N/n2c(N)c(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)c1	ZINC000002429560	194161049	/nfs/dbraw/zinc/16/10/49/194161049.db2.gz	FJJFELUKXNWMNC-ZMOGYAJESA-N	0	0	463.544	3.952	50	30		JHEARN
COCCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccncc1	ZINC000002622427	194162759	/nfs/dbraw/zinc/16/27/59/194162759.db2.gz	YACXUWCRWRQJIE-UHFFFAOYSA-N	0	0	454.581	3.529	50	30		JHEARN
Cc1c(C(=O)N(C)C)sc2c1c(=O)n(-c1ccc(Cl)cc1)c(=O)n2Cc1ccccc1C#N	ZINC000002956629	194179825	/nfs/dbraw/zinc/17/98/25/194179825.db2.gz	CBMVGTPSJHMUKG-UHFFFAOYSA-N	0	0	478.961	3.798	50	30		JHEARN
COc1ccc(NC(=Nc2nc(C)cc(C)n2)NC(=O)c2cccc([N+](=O)[O-])c2C)c(OC)c1	ZINC000003219798	194241967	/nfs/dbraw/zinc/24/19/67/194241967.db2.gz	NAIIVCQZTNBPRH-UHFFFAOYSA-N	0	0	464.482	3.857	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=C2S[C@H](CC)C(=O)N2[C@@H]1c1ccc(OC(C)=O)c(OCC)c1	ZINC000003636893	194346204	/nfs/dbraw/zinc/34/62/04/194346204.db2.gz	XCJMLEBEJCQWKC-UYAOXDASSA-N	0	0	458.536	3.779	50	30		JHEARN
CCOc1ccccc1N1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)OC(C)C)CC1	ZINC000004082756	194375975	/nfs/dbraw/zinc/37/59/75/194375975.db2.gz	YKCMPIKMFACLOY-LJQANCHMSA-N	0	0	459.550	3.914	50	30		JHEARN
Nc1nc2c(c(=O)[nH]1)[C@H](c1cccc(OC(=O)c3ccccc3)c1)C1=C(N2)c2ccccc2C1=O	ZINC000004650369	194393577	/nfs/dbraw/zinc/39/35/77/194393577.db2.gz	CFEOCXQAWMLBIV-LJQANCHMSA-N	0	0	462.465	3.736	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1coc2ccc(C)cc2c1=O	ZINC000004788054	194399253	/nfs/dbraw/zinc/39/92/53/194399253.db2.gz	AFCKCJOWUTULEM-FSJXIACGSA-N	0	0	479.529	3.666	50	30		JHEARN
CCCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1cc(OC)cc(OC)c1	ZINC000009222198	194606841	/nfs/dbraw/zinc/60/68/41/194606841.db2.gz	YFYHHKAGFBOFLK-BGABXYSRSA-N	0	0	485.544	3.778	50	30		JHEARN
CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@@H]2CCCO2)nnc1-c1ccco1	ZINC000009619802	194826094	/nfs/dbraw/zinc/82/60/94/194826094.db2.gz	DIHDFILTMDJBFF-INIZCTEOSA-N	0	0	454.556	3.758	50	30		JHEARN
C=CCN(CC(=O)N[C@@H](C)c1ccc2ccccc2c1)S(=O)(=O)c1ccc(NC(C)=O)cc1	ZINC000009634371	194835876	/nfs/dbraw/zinc/83/58/76/194835876.db2.gz	OUWBOCJYRPSCKA-SFHVURJKSA-N	0	0	465.575	3.852	50	30		JHEARN
CCCn1c2c(c(=O)n(C)c1=O)C(=O)C(=Cc1ccc(-c3ccc(Br)cc3)o1)N2	ZINC000012699802	195090991	/nfs/dbraw/zinc/09/09/91/195090991.db2.gz	FWPOTCUSEFVOBD-PTNGSMBKSA-N	0	0	456.296	3.629	50	30		JHEARN
C[C@H](Sc1nc(N)c(C(=O)Nc2ccccc2)cc1C#N)C(=O)Nc1ccc2c(c1)OCO2	ZINC000012771521	195117892	/nfs/dbraw/zinc/11/78/92/195117892.db2.gz	AIQZYXFDRCAEDR-ZDUSSCGKSA-N	0	0	461.503	3.636	50	30		JHEARN
CC(=O)Nc1cccc(CN2C(=O)[C@@H](Oc3cccc([N+](=O)[O-])c3)[C@@H]2c2ccc(C#N)cc2)c1	ZINC000058064267	195363827	/nfs/dbraw/zinc/36/38/27/195363827.db2.gz	QJPMGFQCWBQGMC-ZEQRLZLVSA-N	0	0	456.458	3.956	50	30		JHEARN
COc1c2c(cc([C@H]3C(C(=O)c4cccs4)=C(O)C(=O)N3Cc3ccncc3)c1OC)OCO2	ZINC000096335795	130071860	/nfs/dbraw/zinc/07/18/60/130071860.db2.gz	NGCPZDMAHSVWEQ-SFHVURJKSA-N	0	0	480.498	3.668	50	30		JHEARN
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1	ZINC000102368787	130122576	/nfs/dbraw/zinc/12/25/76/130122576.db2.gz	HBLZEOZOQVLKQL-SBXHHDGASA-N	0	0	482.552	3.757	50	30		JHEARN
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1	ZINC000102368786	130122671	/nfs/dbraw/zinc/12/26/71/130122671.db2.gz	HBLZEOZOQVLKQL-NXLSWJSLSA-N	0	0	482.552	3.757	50	30		JHEARN
COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)c(OC)c2)c1	ZINC000102483422	130136907	/nfs/dbraw/zinc/13/69/07/130136907.db2.gz	RHSMTFYUJCHTOE-ZHHPLPSFSA-N	0	0	460.486	3.729	50	30		JHEARN
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)c(C)c1	ZINC000102489862	130144098	/nfs/dbraw/zinc/14/40/98/130144098.db2.gz	HXFUENUJEMBOFJ-IUKMQXEJSA-N	0	0	493.604	3.713	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(OC)c2OC)cc1	ZINC000102543234	130199385	/nfs/dbraw/zinc/19/93/85/130199385.db2.gz	WTBVACXVUJXYIK-AYWGPLOBSA-N	0	0	491.544	3.811	50	30		JHEARN
O=C(C1=C(O)C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1	ZINC000102692556	130239516	/nfs/dbraw/zinc/23/95/16/130239516.db2.gz	ARZGTSQPOBQQBX-VBQUTXKBSA-N	0	0	466.342	3.602	50	30		JHEARN
O=C(C1=C(O)C(=O)N([C@H]2CCS(=O)(=O)C2)[C@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1	ZINC000102701092	130246952	/nfs/dbraw/zinc/24/69/52/130246952.db2.gz	ARZGTSQPOBQQBX-ASLOAULGSA-N	0	0	466.342	3.602	50	30		JHEARN
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(OC)c(OC)c2)nc1C	ZINC000102707729	130254488	/nfs/dbraw/zinc/25/44/88/130254488.db2.gz	JAFDKYHKSHPGOJ-LFVOPCPISA-N	0	0	494.525	3.882	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(Cl)cc1)c1ccc2c(c1)OCCO2	ZINC000102717201	130263812	/nfs/dbraw/zinc/26/38/12/130263812.db2.gz	ZYEFXNJWGOZANL-MOBKVPTQSA-N	0	0	479.920	3.820	50	30		JHEARN
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3cccc([N+](=O)[O-])c3)ccc2O1	ZINC000102737030	130281866	/nfs/dbraw/zinc/28/18/66/130281866.db2.gz	JLLNJLVJTQFVEQ-KZVIGXRYSA-N	0	0	488.500	3.627	50	30		JHEARN
COc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)cc(OC)c1OC	ZINC000102803696	130311207	/nfs/dbraw/zinc/31/12/07/130311207.db2.gz	OXBPIPKIEZQNNE-NHFXJNLRSA-N	0	0	466.515	3.791	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1OC	ZINC000102874207	130346288	/nfs/dbraw/zinc/34/62/88/130346288.db2.gz	VUOROKBEYIMLBV-HOGKFDNTSA-N	0	0	475.457	3.629	50	30		JHEARN
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)cc2)c1C	ZINC000102878826	130353490	/nfs/dbraw/zinc/35/34/90/130353490.db2.gz	BGMBDIQMCUIEFO-COUQNMRISA-N	0	0	489.528	3.834	50	30		JHEARN
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2OC)c1C	ZINC000102882228	130360375	/nfs/dbraw/zinc/36/03/75/130360375.db2.gz	ILFPBAPLQMQJSW-BUANBSPESA-N	0	0	489.528	3.834	50	30		JHEARN
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Cl)c2)cc1	ZINC000102882718	130361311	/nfs/dbraw/zinc/36/13/11/130361311.db2.gz	WQAMNLOEXFZXOB-AYWGPLOBSA-N	0	0	484.980	3.883	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(OC)cc1OC	ZINC000102884315	130365545	/nfs/dbraw/zinc/36/55/45/130365545.db2.gz	UUOCCOJOPLJOPV-AYWGPLOBSA-N	0	0	469.534	3.949	50	30		JHEARN
CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc1	ZINC000102888497	130369746	/nfs/dbraw/zinc/36/97/46/130369746.db2.gz	GCSDBYCJVWTXTH-SBXHHDGASA-N	0	0	473.529	3.729	50	30		JHEARN
COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1OC	ZINC000102925573	130396079	/nfs/dbraw/zinc/39/60/79/130396079.db2.gz	UOLRVXQENMHWII-BJMTZXNMSA-N	0	0	457.910	3.958	50	30		JHEARN
C=C(C)CN(CC)C(=O)c1cn(C[C@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O	ZINC000015071040	518596871	/nfs/dbraw/zinc/59/68/71/518596871.db2.gz	UOBDMDDFKDWOGC-OAQYLSRUSA-N	0	0	457.615	3.908	50	30		JHEARN
C=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(C)=O	ZINC000015415107	518662444	/nfs/dbraw/zinc/66/24/44/518662444.db2.gz	KJFJXGDQSMGFTO-GSGGYZLZSA-N	0	0	476.566	3.675	50	30	biogenic	JHEARN
C=CCC(O)(CC=C)CNC(=O)c1cc(NS(=O)(=O)CC)cc2nc(-c3ccccc3)n(C)c21	ZINC000011784500	518688532	/nfs/dbraw/zinc/68/85/32/518688532.db2.gz	VHKOJCBGNVAOSB-UHFFFAOYSA-N	0	0	482.606	3.615	50	30		JHEARN
C=CCC[C@@H](O)CN(CCOC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1	ZINC000036309105	518715311	/nfs/dbraw/zinc/71/53/11/518715311.db2.gz	BZRRATGVARTWAK-ZJSXRUAMSA-N	0	0	472.651	3.837	50	30		JHEARN
C=CCN(C(=O)C1CCN(S(=O)(=O)c2cccc(C(C)=O)c2)CC1)c1nc2c(s1)CCCC2	ZINC000015968884	518730971	/nfs/dbraw/zinc/73/09/71/518730971.db2.gz	JOENTSMJYZZUCP-UHFFFAOYSA-N	0	0	487.647	3.844	50	30		JHEARN
C=CCN(CC(=O)N1CCCN(c2ccc(-c3ccc(F)cc3)nn2)CC1)C(=O)c1ccccc1F	ZINC000036083283	518747019	/nfs/dbraw/zinc/74/70/19/518747019.db2.gz	TUPLPCWDFIXNLB-UHFFFAOYSA-N	0	0	491.542	3.789	50	30		JHEARN
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)C=Cc2ccc(F)cc2)cc1	ZINC000035681140	518772222	/nfs/dbraw/zinc/77/22/22/518772222.db2.gz	YIMYWQSNXQUXJU-AUWJEWJLSA-N	0	0	459.568	3.715	50	30		JHEARN
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)N2CCCCC2)c1	ZINC000003492264	518810227	/nfs/dbraw/zinc/81/02/27/518810227.db2.gz	MEGLGOCYIFGVCV-UHFFFAOYSA-N	0	0	476.982	3.891	50	30		JHEARN
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NCCCc2ccccc2)c1	ZINC000009509647	518818467	/nfs/dbraw/zinc/81/84/67/518818467.db2.gz	NLFQCFIZURHZBU-UHFFFAOYSA-N	0	0	492.597	3.974	50	30		JHEARN
C=CCN1C(=O)/C(=C\c2ccc(OS(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)SC1=S	ZINC000006192575	518834627	/nfs/dbraw/zinc/83/46/27/518834627.db2.gz	SCWBBEONZWYUNH-FOWTUZBSSA-N	0	0	462.530	3.750	50	30		JHEARN
C=CCN1C(=O)c2ccc(C(=O)NCCCCCc3nc(-c4ccc(OC)cc4)no3)cc2C1=O	ZINC000010102044	518848838	/nfs/dbraw/zinc/84/88/38/518848838.db2.gz	DIBKSWJEOKKXSB-UHFFFAOYSA-N	0	0	474.517	3.670	50	30		JHEARN
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccccc1	ZINC000009491953	518939991	/nfs/dbraw/zinc/93/99/91/518939991.db2.gz	YKOCHWTXXCWBDU-UHFFFAOYSA-N	0	0	493.585	3.835	50	30		JHEARN
C=CCNS(=O)(=O)c1cccc(C(=O)Nc2ccc(-c3nnc4n3CCCCCC4)cc2)c1	ZINC000024970680	518956807	/nfs/dbraw/zinc/95/68/07/518956807.db2.gz	OXPZOLYSBBECTH-UHFFFAOYSA-N	0	0	465.579	3.778	50	30		JHEARN
C=CCOC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1I	ZINC000012343854	518967497	/nfs/dbraw/zinc/96/74/97/518967497.db2.gz	PVTYMCCSXLXPSV-MHWRWJLKSA-N	0	0	477.254	3.520	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1	ZINC000009373702	519021585	/nfs/dbraw/zinc/02/15/85/519021585.db2.gz	AKNUSRZDQURPON-QHCPKHFHSA-N	0	0	497.544	3.892	50	30		JHEARN
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCOC)cc1OC	ZINC000016732908	519043276	/nfs/dbraw/zinc/04/32/76/519043276.db2.gz	ZWDIQDAGUPQNFR-HSZRJFAPSA-N	0	0	467.518	3.883	50	30		JHEARN
C=CCOc1cccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c1	ZINC000064985423	519056308	/nfs/dbraw/zinc/05/63/08/519056308.db2.gz	WFBCMLPULSONIQ-HSZRJFAPSA-N	0	0	450.516	3.846	50	30		JHEARN
C=CCOc1ccccc1CN1C(=O)[C@@]2(SC(NC(C)=O)=NN2C(C)=O)c2cccc(Cl)c21	ZINC000009872394	519068220	/nfs/dbraw/zinc/06/82/20/519068220.db2.gz	YIJRUPLDIYROEI-QHCPKHFHSA-N	0	0	484.965	3.607	50	30		JHEARN
C=CCSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1ccccc1Cl	ZINC000011422106	519083538	/nfs/dbraw/zinc/08/35/38/519083538.db2.gz	HHROHRJNRZGSCJ-UHFFFAOYSA-N	0	0	477.011	3.887	50	30		JHEARN
C=CCn1c(=O)c2c3c(sc2nc1SCC(=O)N1CCC(c2ccccc2)=N1)CCC3	ZINC000009509004	519159654	/nfs/dbraw/zinc/15/96/54/519159654.db2.gz	OSQOFZUZTZXOGS-UHFFFAOYSA-N	0	0	450.589	3.861	50	30		JHEARN
C=CCn1c(=O)c2sc(N3CCCCC3)nc2n(CC(=O)Nc2ccc(C(C)C)cc2)c1=O	ZINC000021655580	519164206	/nfs/dbraw/zinc/16/42/06/519164206.db2.gz	BELHACHDXAIZBF-UHFFFAOYSA-N	0	0	467.595	3.558	50	30		JHEARN
C=CCn1c(CC(=O)Nc2ccccc2Cl)nnc1SCC(=O)N1CCc2ccccc21	ZINC000009303145	519175747	/nfs/dbraw/zinc/17/57/47/519175747.db2.gz	LTFRVPNUZQUWBZ-UHFFFAOYSA-N	0	0	467.982	3.980	50	30		JHEARN
C=CCn1c(SC(C(=O)NCc2ccccc2)C(=O)NCc2ccccc2)nc2ccccc2c1=O	ZINC000002970305	519197559	/nfs/dbraw/zinc/19/75/59/519197559.db2.gz	UOPAGQUIOATERG-UHFFFAOYSA-N	0	0	498.608	3.676	50	30		JHEARN
C=CCn1c(SCC(=O)N2CCc3ccccc32)nnc1[C@H](C)NC(=O)c1ccccc1F	ZINC000009263343	519202048	/nfs/dbraw/zinc/20/20/48/519202048.db2.gz	AFGUXNOBNJYIKD-INIZCTEOSA-N	0	0	465.554	3.776	50	30		JHEARN
C=CCn1c(SCC(=O)N2CCc3ccccc32)nnc1[C@@H](C)NC(=O)c1ccccc1F	ZINC000009263344	519203230	/nfs/dbraw/zinc/20/32/30/519203230.db2.gz	AFGUXNOBNJYIKD-MRXNPFEDSA-N	0	0	465.554	3.776	50	30		JHEARN
C=CCn1c(SCC(=O)N2CCOc3ccc(C)cc32)nc2nc(N3CCCCC3)sc2c1=O	ZINC000065320171	519203237	/nfs/dbraw/zinc/20/32/37/519203237.db2.gz	ADPSWNRLSFDTCA-UHFFFAOYSA-N	0	0	497.646	3.855	50	30		JHEARN
C=CCn1c(SCC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)nnc1-c1ccc(OC)cc1	ZINC000010404914	519208717	/nfs/dbraw/zinc/20/87/17/519208717.db2.gz	YLZKTRPVDGOKGN-MRXNPFEDSA-N	0	0	466.563	3.880	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nc2sc(CC)cc2c1=O	ZINC000009508123	519210704	/nfs/dbraw/zinc/21/07/04/519210704.db2.gz	LZZQIMQVPPDMMD-UHFFFAOYSA-N	0	0	495.630	3.735	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1	ZINC000009261714	519223879	/nfs/dbraw/zinc/22/38/79/519223879.db2.gz	YNPOWGOCKWIOGS-KRWDZBQOSA-N	0	0	465.579	3.623	50	30		JHEARN
C=CCn1c(SCC(=O)c2cc(C)n(-c3ccccc3F)c2C)nnc1[C@@H]1CCS(=O)(=O)C1	ZINC000012818999	519230096	/nfs/dbraw/zinc/23/00/96/519230096.db2.gz	GHECMISMFVUZIK-QGZVFWFLSA-N	0	0	488.610	3.888	50	30		JHEARN
C=CCn1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1[C@@H](C)NC(=O)c1ccccc1F	ZINC000009328916	519256728	/nfs/dbraw/zinc/25/67/28/519256728.db2.gz	NCNJVAOHIMZGQG-HUUCEWRRSA-N	0	0	497.552	3.942	50	30		JHEARN
C=CCn1cc(C(=O)N[C@@H]2CCCC[C@@H]2C)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21	ZINC000009731203	519275386	/nfs/dbraw/zinc/27/53/86/519275386.db2.gz	WABNZVYSNPGXHO-LAUBAEHRSA-N	0	0	459.612	3.527	50	30		JHEARN
C=CCn1cc(C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21	ZINC000009731209	519276121	/nfs/dbraw/zinc/27/61/21/519276121.db2.gz	ZNOPPWNIKCMECI-NPPFBWRTSA-N	0	0	473.639	3.773	50	30		JHEARN
C=CCn1cc(C(=O)N[C@H]2CCCC[C@@H]2C)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21	ZINC000009731204	519276362	/nfs/dbraw/zinc/27/63/62/519276362.db2.gz	WABNZVYSNPGXHO-UWJYYQICSA-N	0	0	459.612	3.527	50	30		JHEARN
CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(C(=O)C=Cc3ccccc3)CC2)C1=O	ZINC000012041138	519339244	/nfs/dbraw/zinc/33/92/44/519339244.db2.gz	GCYNACLYMXANOP-IZEFHHPKSA-N	0	0	469.585	3.885	50	30		JHEARN
CC(C=Cc1ccc(N(C)C)cc1)=NNC(=N)S[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O	ZINC000016677569	519346350	/nfs/dbraw/zinc/34/63/50/519346350.db2.gz	ICCULZDABRKLJG-GJGWFLCUSA-N	0	0	453.543	3.870	50	30		JHEARN
CC(C)Cc1nc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)c(C#N)c2c1COC(C)(C)C2	ZINC000019418283	519458507	/nfs/dbraw/zinc/45/85/07/519458507.db2.gz	TXRUECUQLYVSBR-UHFFFAOYSA-N	0	0	477.565	3.874	50	30		JHEARN
CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1	ZINC000009045548	519663121	/nfs/dbraw/zinc/66/31/21/519663121.db2.gz	OWAHXTZDUGMHAU-SFHVURJKSA-N	0	0	477.742	3.817	50	30		JHEARN
CC(=O)NCc1ccc(C(=O)N=C(NCc2cccnc2)Nc2ccc(F)c(Cl)c2)cc1	ZINC000015868742	519675398	/nfs/dbraw/zinc/67/53/98/519675398.db2.gz	VGNMNAUSFGTSMJ-UHFFFAOYSA-N	0	0	453.905	3.908	50	30		JHEARN
CCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(C)cc1)=C(O)C(=O)N2C[C@H]1CCCO1	ZINC000009556970	519865293	/nfs/dbraw/zinc/86/52/93/519865293.db2.gz	NYYUSSQQJNKMNI-WINIVTDRSA-N	0	0	460.530	3.663	50	30		JHEARN
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(Cl)c1	ZINC000020169198	519974072	/nfs/dbraw/zinc/97/40/72/519974072.db2.gz	UMSQTXBRICKMLL-VIZZQPHQSA-N	0	0	461.942	3.533	50	30		JHEARN
CC1(C)CC(=O)C2=C(C1)Nc1c(c(=O)[nH]c(=O)n1Cc1ccccc1)[C@H]2c1ccc([N+](=O)[O-])cc1	ZINC000027515268	520260848	/nfs/dbraw/zinc/26/08/48/520260848.db2.gz	OZDPKJILYHGAKK-FQEVSTJZSA-N	0	0	472.501	3.694	50	30		JHEARN
CC1(C)CC2=C(C(=O)C1)[C@@](NC(=O)CCc1ccccc1)(C(F)(F)F)C(=O)N2C[C@@H]1CCCO1	ZINC000012384420	520286979	/nfs/dbraw/zinc/28/69/79/520286979.db2.gz	MDDNKXFBKAPIEZ-XDHUDOTRSA-N	0	0	478.511	3.701	50	30		JHEARN
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2F)cc1	ZINC000008858189	520327964	/nfs/dbraw/zinc/32/79/64/520327964.db2.gz	WBHQCAZCXABEQF-DEOSSOPVSA-N	0	0	482.552	3.915	50	30		JHEARN
CCCOc1ccc([C@@H]2C(C(=O)OCCOCC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc1	ZINC000020561452	520418926	/nfs/dbraw/zinc/41/89/26/520418926.db2.gz	OTEHOHLNSOGNCY-POCHDABASA-N	0	0	485.577	3.668	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@@H]1c1ccccn1	ZINC000008416275	520504156	/nfs/dbraw/zinc/50/41/56/520504156.db2.gz	MTWPHPVDSRXNOV-DQMJNTIXSA-N	0	0	490.556	3.804	50	30		JHEARN
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	ZINC000027533314	520530386	/nfs/dbraw/zinc/53/03/86/520530386.db2.gz	RZXRPVXXOOKPKE-ZHRRBRCNSA-N	0	0	479.529	3.960	50	30		JHEARN
CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)Nc1ccccc1C#N)n2CC	ZINC000006148055	520813293	/nfs/dbraw/zinc/81/32/93/520813293.db2.gz	IPKBYXDZRIXSIA-UHFFFAOYSA-N	0	0	471.608	3.689	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1	ZINC000009243149	520877557	/nfs/dbraw/zinc/87/75/57/520877557.db2.gz	JECOOODQDWZJNW-HSZRJFAPSA-N	0	0	467.562	3.970	50	30		JHEARN
CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2)cc1Cl	ZINC000016732465	520877933	/nfs/dbraw/zinc/87/79/33/520877933.db2.gz	IVHWLQUFVCNPQP-QFIPXVFZSA-N	0	0	470.953	3.649	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCOC)cc1OC	ZINC000009272624	521238432	/nfs/dbraw/zinc/23/84/32/521238432.db2.gz	IJTASIIXOYQBDR-JOCHJYFZSA-N	0	0	455.507	3.636	50	30		JHEARN
CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCOC)cc1OCC	ZINC000009425259	521267878	/nfs/dbraw/zinc/26/78/78/521267878.db2.gz	CRANAILYZBCEFH-DEOSSOPVSA-N	0	0	497.544	3.870	50	30		JHEARN
CCOc1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)sc2c1	ZINC000011617325	521304738	/nfs/dbraw/zinc/30/47/38/521304738.db2.gz	PGJBJVMVCVOTPW-UHFFFAOYSA-N	0	0	483.575	3.765	50	30		JHEARN
CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)NCc4ccc5c(c4)OCO5)CC3)c2c1	ZINC000044167580	521307460	/nfs/dbraw/zinc/30/74/60/521307460.db2.gz	FNHGTAVYZVEJRL-UHFFFAOYSA-N	0	0	458.518	3.767	50	30		JHEARN
CCN1C(=O)/C(=C\c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)S/C1=N\c1ccccc1	ZINC000016266343	521514749	/nfs/dbraw/zinc/51/47/49/521514749.db2.gz	BVLIIKDDWKPTCC-HNEFAFEWSA-N	0	0	481.574	3.557	50	30		JHEARN
CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc3c(c1[N+](=O)[O-])OCO3)C1=C(CC(C)(C)CC1=O)N2	ZINC000006143599	521783298	/nfs/dbraw/zinc/78/32/98/521783298.db2.gz	LGUMXPIHUVZDCP-AWEZNQCLSA-N	0	0	470.507	3.719	50	30		JHEARN
COC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(Br)cc3)CC(=O)N2C)cc1	ZINC000009215728	521939263	/nfs/dbraw/zinc/93/92/63/521939263.db2.gz	NGDOMLJLDAABPD-LTRAUPRXSA-N	0	0	476.352	3.826	50	30		JHEARN
COC(=O)c1ccc(COc2c(OC)cc(/C=N/n3c(SC)nnc3C(F)F)cc2OC)o1	ZINC000002791372	522045673	/nfs/dbraw/zinc/04/56/73/522045673.db2.gz	VHANHAOQPDWJBS-NUGSKGIGSA-N	0	0	482.465	3.796	50	30		JHEARN
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2Cc2ccncc2)cc1	ZINC000016730949	522172131	/nfs/dbraw/zinc/17/21/31/522172131.db2.gz	NTZQOAUCWPBPRY-QHCPKHFHSA-N	0	0	488.496	3.664	50	30		JHEARN
COc1cc(OC)cc(N2CC(=O)C(c3nc(-c4ccc(OC)c(OC)c4)cs3)=C2N)c1	ZINC000012321426	522860970	/nfs/dbraw/zinc/86/09/70/522860970.db2.gz	PTJGZWUMADQXMD-UHFFFAOYSA-N	0	0	453.520	3.561	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(O)c(OC)c1	ZINC000000781367	522883311	/nfs/dbraw/zinc/88/33/11/522883311.db2.gz	BXKXKYMYYIFCOU-CRICUBBOSA-N	0	0	479.529	3.953	50	30		JHEARN
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)ccc1O	ZINC000009464868	522954029	/nfs/dbraw/zinc/95/40/29/522954029.db2.gz	MSPXACGGGRNXCU-DEOSSOPVSA-N	0	0	473.481	3.951	50	30		JHEARN
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)ccc1O	ZINC000015885021	522954217	/nfs/dbraw/zinc/95/42/17/522954217.db2.gz	DESWPCPTVGFMPK-QFIPXVFZSA-N	0	0	463.442	3.544	50	30		JHEARN
COc1cc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2Cc2cccnc2)cc(OC)c1OC	ZINC000009375275	522956165	/nfs/dbraw/zinc/95/61/65/522956165.db2.gz	BGEDOKAFIZKVFV-FQEVSTJZSA-N	0	0	495.557	3.959	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1cc(OC)ccc1OC	ZINC000009242740	523280893	/nfs/dbraw/zinc/28/08/93/523280893.db2.gz	HRBWJFVMFGDXAV-JOCHJYFZSA-N	0	0	455.507	3.636	50	30		JHEARN
COc1ccc(/C=N/N(C[C@H](C)OC(=O)c2ccccc2)C2=NS(=O)(=O)c3ccccc32)cc1	ZINC000009850742	523437851	/nfs/dbraw/zinc/43/78/51/523437851.db2.gz	SWBFFVNVYDFBNO-PMFZIYJTSA-N	0	0	477.542	3.726	50	30		JHEARN
COc1ccc(C=NNC(=N)c2nonc2N)cc1COc1c(Cl)cc(Cl)cc1Cl	ZINC000009553576	523439766	/nfs/dbraw/zinc/43/97/66/523439766.db2.gz	AHPUNHOCEPCJQE-HCBMXOAHSA-N	0	0	469.716	3.939	50	30		JHEARN
COc1ccc(C=NNC(=N)SCc2c(Br)c(=O)n(-c3ccccc3)n2C)cc1	ZINC000008387087	523457380	/nfs/dbraw/zinc/45/73/80/523457380.db2.gz	NNANHWGDTKOXKJ-FMCGGJTJSA-N	0	0	474.384	3.529	50	30		JHEARN
COC(=O)[C@@H](C)Oc1ccc2c(c1)O/C(=C\c1cc(Br)cc3c1OCOC3)C2=O	ZINC000009476637	523553417	/nfs/dbraw/zinc/55/34/17/523553417.db2.gz	YVUWPMHJCOWDIM-KHEAKSIKSA-N	0	0	461.264	3.872	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccncc2)cc1Cl	ZINC000009008300	523557075	/nfs/dbraw/zinc/55/70/75/523557075.db2.gz	VBRUNNWDFLQBQD-HXUWFJFHSA-N	0	0	452.898	3.609	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cc(OC)c(O)c(OC)c1	ZINC000020363253	523662343	/nfs/dbraw/zinc/66/23/43/523662343.db2.gz	WAKDZFYFKWNUJD-JYYJXNPCSA-N	0	0	499.560	3.508	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cccc(OC)c1OC	ZINC000020569561	523662479	/nfs/dbraw/zinc/66/24/79/523662479.db2.gz	LKZOHAKBVNADLA-FSJXIACGSA-N	0	0	483.561	3.803	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(O)cc1	ZINC000012320196	523662697	/nfs/dbraw/zinc/66/26/97/523662697.db2.gz	XRQFCXJFNSBLOU-FSJXIACGSA-N	0	0	453.535	3.881	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cc(Cl)c(O)c(OC)c1	ZINC000020512365	523664616	/nfs/dbraw/zinc/66/46/16/523664616.db2.gz	WNOWJXMUURPORJ-RDBACFOTSA-N	0	0	477.941	3.619	50	30		JHEARN
CN1C(=O)C[C@H](C(=O)NCCc2ccccc2)S/C1=N\c1ccc(I)cc1	ZINC000009057136	523706253	/nfs/dbraw/zinc/70/62/53/523706253.db2.gz	BXKHQOWNVJUGHE-HLGQQVFSSA-N	0	0	493.370	3.602	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1cc(OC)c(OC)c(OC)c1	ZINC000009360675	523793522	/nfs/dbraw/zinc/79/35/22/523793522.db2.gz	MUAQNILKPMQGSF-HSZRJFAPSA-N	0	0	499.560	3.972	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccc(OC)c(OC)c1	ZINC000009160284	523793867	/nfs/dbraw/zinc/79/38/67/523793867.db2.gz	NVOMPZKOZHEJMG-HSZRJFAPSA-N	0	0	469.534	3.963	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(Br)c1	ZINC000016286460	523794624	/nfs/dbraw/zinc/79/46/24/523794624.db2.gz	YOLUTRMPUBSCRU-RBZFPXEDSA-N	0	0	472.335	3.997	50	30		JHEARN
COc1ccc(C2=NN(C(=O)COC(=O)c3ccc(NC(=O)CC#N)cc3)[C@@H](c3ccco3)C2)cc1	ZINC000009662670	523877370	/nfs/dbraw/zinc/87/73/70/523877370.db2.gz	WDXDKSFRJJUKND-JOCHJYFZSA-N	0	0	486.484	3.675	50	30		JHEARN
COc1ccc(CCNC=C2C(=O)c3ccccc3N(Cc3ccccc3)S2(=O)=O)cc1OC	ZINC000020558936	523943600	/nfs/dbraw/zinc/94/36/00/523943600.db2.gz	GMXKVJRUXLIIMX-KOEQRZSOSA-N	0	0	478.570	3.910	50	30		JHEARN
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000002805687	523969812	/nfs/dbraw/zinc/96/98/12/523969812.db2.gz	GRRDVZMPMDJKMG-KSFYIVLOSA-N	0	0	452.463	3.739	50	30		JHEARN
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1[N+](=O)[O-]	ZINC000035898332	524008265	/nfs/dbraw/zinc/00/82/65/524008265.db2.gz	YKUNGWPTQJSVOV-NGVQZCTJSA-N	0	0	456.495	3.550	50	30		JHEARN
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2OC)c1C	ZINC000009375266	524021388	/nfs/dbraw/zinc/02/13/88/524021388.db2.gz	KCVUAAIWKJDYAE-JOCHJYFZSA-N	0	0	475.501	3.600	50	30		JHEARN
COc1ccc(CNC(=O)CCCCCn2c(SCC#N)nc3cc4c(cc3c2=O)OCO4)cc1	ZINC000002975651	524047450	/nfs/dbraw/zinc/04/74/50/524047450.db2.gz	HYJKSGULZFCMDG-UHFFFAOYSA-N	0	0	494.573	3.626	50	30	aggregator	JHEARN
COc1ccc(Cc2nc3c4c(ncn3n2)OC2=C(C(=O)CCC2)[C@H]4c2ccco2)cc1OC	ZINC000009041738	524163445	/nfs/dbraw/zinc/16/34/45/524163445.db2.gz	OSGIOFRFUQGMGS-JOCHJYFZSA-N	0	0	458.474	3.857	50	30		JHEARN
COc1ccccc1NC(=O)c1ccc(NC(=O)CON=C(N)c2ccc(Cl)cc2)cc1	ZINC000015572921	524628784	/nfs/dbraw/zinc/62/87/84/524628784.db2.gz	ZUEJRPCKCNSARW-UHFFFAOYSA-N	0	0	452.898	3.877	50	30		JHEARN
COc1ccccc1[C@H]1C(C(=O)c2cc3ccccc3o2)=C(O)C(=O)N1CCCN1CCOCC1	ZINC000009177743	524803423	/nfs/dbraw/zinc/80/34/23/524803423.db2.gz	NPXPOZZPCMPXEN-NXLSWJSLSA-N	0	0	476.529	3.585	50	30		JHEARN
Cc1cc(NC(=O)[C@@H](C)SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)no1	ZINC000015315411	525208477	/nfs/dbraw/zinc/20/84/77/525208477.db2.gz	JHGNNPJNSTUSHU-MRXNPFEDSA-N	0	0	480.612	3.896	50	30		JHEARN
COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc1	ZINC000015924928	525220524	/nfs/dbraw/zinc/22/05/24/525220524.db2.gz	RAZSEGIFXYCEOW-BXKMTCNYSA-N	0	0	473.529	3.884	50	30		JHEARN
COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2C[C@@H]2CCCO2)c(OC)c1	ZINC000016741629	525221732	/nfs/dbraw/zinc/22/17/32/525221732.db2.gz	ZQYFALOTDQCFPJ-QJQUAVMFSA-N	0	0	479.529	3.785	50	30		JHEARN
Cc1ccccc1N1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)NC3(C#N)CCCCC3)cc2C1=O	ZINC000011225002	525221949	/nfs/dbraw/zinc/22/19/49/525221949.db2.gz	XUSNHOSPOLIHLX-QGZVFWFLSA-N	0	0	459.502	3.684	50	30		JHEARN
COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccc(OC)c(OC)c3OC)C2)cc1OC	ZINC000012349805	525232249	/nfs/dbraw/zinc/23/22/49/525232249.db2.gz	KBCADCKIQIHHIY-NPMXOYFQSA-N	0	0	492.532	3.737	50	30		JHEARN
Cc1ccc(OCC(=O)N2CCN(CC(=O)Nc3nnc(-c4ccccc4C)s3)CC2)cc1	ZINC000021704516	525380926	/nfs/dbraw/zinc/38/09/26/525380926.db2.gz	FTADIGVDPXHEJY-UHFFFAOYSA-N	0	0	465.579	3.633	50	30		JHEARN
COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3cccc(OC)c3OC)C2)cc1OC	ZINC000018198083	525399083	/nfs/dbraw/zinc/39/90/83/525399083.db2.gz	SGPLOIKDBJFIDX-IQMFZBJNSA-N	0	0	462.506	3.728	50	30		JHEARN
Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccccn3)c3nc4ccccc4nc32)cc1C	ZINC000002435026	525629799	/nfs/dbraw/zinc/62/97/99/525629799.db2.gz	VDUWVXMMOGWMNV-MZJWZYIUSA-N	0	0	456.531	3.894	50	30		JHEARN
Cc1cc(CN=Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)c(C)n1-c1ccc(C)cc1	ZINC000009311750	526095929	/nfs/dbraw/zinc/09/59/29/526095929.db2.gz	WBLMHZNLCSGAHM-OVVQPSECSA-N	0	0	474.613	3.860	50	30		JHEARN
Cc1ccc(C(=O)NCCC23CC4CC(CC(C4)C2)C3)cc1NC1=N[C@@H]2CS(=O)(=O)C[C@H]2S1	ZINC000020618184	526160397	/nfs/dbraw/zinc/16/03/97/526160397.db2.gz	JSAPNYKZGSKELG-ZRYHCVJZSA-N	0	0	487.691	3.821	50	30		JHEARN
N#CCCN(C(=O)COC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)c1ccccc1	ZINC000003338319	526451271	/nfs/dbraw/zinc/45/12/71/526451271.db2.gz	BIDPUCXQUUEVPO-UHFFFAOYSA-N	0	0	459.502	3.719	50	30		JHEARN
O=C(CCN(/N=C/c1ccccc1Cl)C1=NS(=O)(=O)c2ccccc21)NC1CCCCC1	ZINC000003642121	526474808	/nfs/dbraw/zinc/47/48/08/526474808.db2.gz	WDIWLCVKDDOCRR-PCLIKHOPSA-N	0	0	472.998	3.964	50	30		JHEARN
N#Cc1c2c(sc1NC(=O)CN1CCN(c3ncc(C(F)(F)F)cc3Cl)CC1)CCC2	ZINC000016584831	526532388	/nfs/dbraw/zinc/53/23/88/526532388.db2.gz	YMFHVXPJDFMWKN-UHFFFAOYSA-N	0	0	469.920	3.936	50	30		JHEARN
N#Cc1oc2ccccc2c1NC(=O)CSc1nc2ccccc2c(=O)n1C[C@H]1CCCO1	ZINC000008824959	526800818	/nfs/dbraw/zinc/80/08/18/526800818.db2.gz	VUPYQOBOJYWTJW-OAHLLOKOSA-N	0	0	460.515	3.924	50	30		JHEARN
Cn1c2nc(N=NCc3ccccc3Cl)n(Cc3cccc4ccccc43)c2c(=O)[nH]c1=O	ZINC000009159205	527122048	/nfs/dbraw/zinc/12/20/48/527122048.db2.gz	CKTJPKFLJOOBDP-LGJNPRDNSA-N	0	0	458.909	3.724	50	30		JHEARN
O=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1CC(=O)N=C(NN=Cc2ccc3c(c2)OCO3)S1	ZINC000009358368	527175066	/nfs/dbraw/zinc/17/50/66/527175066.db2.gz	LOXNCPZHGLSJRC-BTHWYHFWSA-N	0	0	465.318	3.672	50	30		JHEARN
O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1ccc(-n2cnc3ccccc32)cc1	ZINC000025442428	527370665	/nfs/dbraw/zinc/37/06/65/527370665.db2.gz	VFNKVNMPHPVUIR-UHFFFAOYSA-N	0	0	459.531	3.748	50	30		JHEARN
OCCOCCOCCOCCOCCOCCOCCCCCCCCCCCS	ZINC000044583816	527558931	/nfs/dbraw/zinc/55/89/31/527558931.db2.gz	QYKSUHRPPSCIFK-UHFFFAOYSA-N	0	0	468.697	3.519	50	30		JHEARN
O=C(C=Cc1ccc(Br)s1)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1	ZINC000015887034	527605867	/nfs/dbraw/zinc/60/58/67/527605867.db2.gz	UCJARDXCYZUCPG-VQHVLOKHSA-N	0	0	454.371	3.633	50	30		JHEARN
Cc1nn(C)c(C)c1CNC(=NC(=O)c1ccc2c(c1)OCO2)Nc1ccc(Br)cc1	ZINC000032972434	527628055	/nfs/dbraw/zinc/62/80/55/527628055.db2.gz	OUVPIBYNPAZIFZ-UHFFFAOYSA-N	0	0	484.354	3.926	50	30		JHEARN
O=C(/C=C\c1ccc(N2CCOCC2)cc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1	ZINC000035684762	527655111	/nfs/dbraw/zinc/65/51/11/527655111.db2.gz	QZKZOBNKMIOITM-AUWJEWJLSA-N	0	0	454.592	3.984	50	30		JHEARN
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1)c1ccccc1	ZINC000009410932	527662596	/nfs/dbraw/zinc/66/25/96/527662596.db2.gz	LJEADAYZJIPPOT-MNZRUBLXSA-N	0	0	456.467	3.500	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccnc1)c1ccc(Br)cc1	ZINC000012468842	527671836	/nfs/dbraw/zinc/67/18/36/527671836.db2.gz	PDHWJMRHOCAVFZ-LJQANCHMSA-N	0	0	467.323	3.709	50	30		JHEARN
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1	ZINC000102368742	534968412	/nfs/dbraw/zinc/96/84/12/534968412.db2.gz	GDGZKGNFQPUVFS-AYWGPLOBSA-N	0	0	484.980	3.881	50	30		JHEARN
Cc1nn(C)c(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C)C3)c1Br	ZINC000000650048	553731337	/nfs/dbraw/zinc/73/13/37/553731337.db2.gz	JZTABYBPPOTTRH-QMMMGPOBSA-N	0	0	452.403	3.676	50	30		JHEARN
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C=O)c4ccccc4C3c3ccccc32)cc1	ZINC000000653550	553734232	/nfs/dbraw/zinc/73/42/32/553734232.db2.gz	CDBKIMZFJKVALI-MSSGHMPVSA-N	0	0	451.478	3.613	50	30		JHEARN
COC(=O)c1cc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3(C=O)c3ccccc32)ccc1Cl	ZINC000000653676	553734274	/nfs/dbraw/zinc/73/42/74/553734274.db2.gz	NTWLZRJKFNFNJM-YKUCYRFJSA-N	0	0	471.896	3.876	50	30		JHEARN
Cc1c(N/N=C(/C(=O)Nc2ccccc2)C(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C	ZINC000000706815	553763830	/nfs/dbraw/zinc/76/38/30/553763830.db2.gz	PUWJOPJKJNYRPP-BYNJWEBRSA-N	0	0	453.502	3.774	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc2c(c1)OCO2	ZINC000000709626	553765637	/nfs/dbraw/zinc/76/56/37/553765637.db2.gz	ZACANYVGOMUDRH-GKVSMKOHSA-N	0	0	477.513	3.967	50	30		JHEARN
O=C(O/N=C1/CCCc2c1sc1nc3n(c(=O)c21)CCCCC3)c1ccc([N+](=O)[O-])cc1	ZINC000000855393	553799936	/nfs/dbraw/zinc/79/99/36/553799936.db2.gz	AHBUSYPDHZWCNO-JLPGSUDCSA-N	0	0	452.492	3.990	50	30		JHEARN
Cc1ccc(C(=O)Oc2cccc([C@H]3C4=C(Nc5c3c(=O)[nH]c(=O)n5C)c3ccccc3C4=O)c2)cc1	ZINC000000874258	553811332	/nfs/dbraw/zinc/81/13/32/553811332.db2.gz	NCQQDJMFIONDAF-NRFANRHFSA-N	0	0	491.503	3.766	50	30		JHEARN
C=CCn1c(=O)c2c(-c3ccc(F)cc3)csc2nc1SCC(=O)NC[C@@H]1CCCO1	ZINC000001099189	553907343	/nfs/dbraw/zinc/90/73/43/553907343.db2.gz	YKVDRUOGSCVAJG-INIZCTEOSA-N	0	0	459.568	3.837	50	30		JHEARN
O=C1c2ccccc2C(=O)C(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)=C1Cl	ZINC000001114969	553910471	/nfs/dbraw/zinc/91/04/71/553910471.db2.gz	ATCZDHAPZRTTDZ-UHFFFAOYSA-N	0	0	466.946	3.676	50	30		JHEARN
C=CCn1c(SCC(=O)NCc2ccc(C(=O)OCC)cc2)nc2sc(C)c(C)c2c1=O	ZINC000001144444	553915988	/nfs/dbraw/zinc/91/59/88/553915988.db2.gz	CUACHGSCSLHFGZ-UHFFFAOYSA-N	0	0	471.604	3.846	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(OC)c(O)cc1Br	ZINC000001179085	553928080	/nfs/dbraw/zinc/92/80/80/553928080.db2.gz	LATOPKRDEOVRRG-GOSISDBHSA-N	0	0	456.292	3.905	50	30		JHEARN
COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3sc(=Cc4c(C)[nH]c5ccccc54)c(=O)n32)c(OC)c1	ZINC000001186891	553930669	/nfs/dbraw/zinc/93/06/69/553930669.db2.gz	OMTGKYSZBIWQNQ-VVNKCDPRSA-N	0	0	487.581	3.631	50	30		JHEARN
CCOC(=O)c1nnn(N=Cc2cccc(F)c2)c1OCC(=O)c1ccc(Br)cc1	ZINC000001418389	553969346	/nfs/dbraw/zinc/96/93/46/553969346.db2.gz	AKIGJYIIAKNPDR-FOKLQQMPSA-N	0	0	475.274	3.500	50	30		JHEARN
Cc1c(NC(=O)C(F)(F)[C@@]2(F)OC(F)(F)C(F)(F)C2(F)F)c(=O)n(-c2ccccc2)n1C	ZINC000001851148	553996018	/nfs/dbraw/zinc/99/60/18/553996018.db2.gz	URKVDKPNQWPSQR-MRXNPFEDSA-N	0	0	477.283	3.618	50	30		JHEARN
Cc1c(NC(=O)C(F)(F)[C@]2(F)OC(F)(F)C(F)(F)C2(F)F)c(=O)n(-c2ccccc2)n1C	ZINC000001851146	553996024	/nfs/dbraw/zinc/99/60/24/553996024.db2.gz	URKVDKPNQWPSQR-INIZCTEOSA-N	0	0	477.283	3.618	50	30		JHEARN
CCOC(=O)c1sc(NC(=O)[C@]2(C)CC2(Br)Br)c(C#N)c1C	ZINC000002103485	554044180	/nfs/dbraw/zinc/04/41/80/554044180.db2.gz	ALMBDZHGMSFONF-ZDUSSCGKSA-N	0	0	450.152	3.940	50	30		JHEARN
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc2c(c1)OCO2	ZINC000002185664	554082690	/nfs/dbraw/zinc/08/26/90/554082690.db2.gz	ITPPLBYMCKMSOS-KBMIEXCESA-N	0	0	461.514	3.967	50	30		JHEARN
CC[C@@H](C(=O)Oc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1)N1C(=O)C2=CC=CC[C@@H]2C1=O	ZINC000002297013	554138159	/nfs/dbraw/zinc/13/81/59/554138159.db2.gz	OEFRLQLJAMIXFP-GMAHTHKFSA-N	0	0	467.477	3.705	50	30		JHEARN
C=CCN1C(=O)/C(=c2\sc3nc(-c4cccc(Cl)c4)nn3c2=O)c2cc(Br)ccc21	ZINC000002395050	554181942	/nfs/dbraw/zinc/18/19/42/554181942.db2.gz	GDCZWPXHVOUKBS-MSUUIHNZSA-N	0	0	499.777	3.684	50	30		JHEARN
Cc1ccc(S(=O)(=O)N[C@]2(C(F)(F)F)C(=O)N(Cc3ccco3)C3=C2C(=O)CC(C)(C)C3)cc1	ZINC000002412273	554192882	/nfs/dbraw/zinc/19/28/82/554192882.db2.gz	CMFDFRYAGPIMTO-QFIPXVFZSA-N	0	0	496.507	3.853	50	30		JHEARN
N#Cc1cc(C(=O)c2ccccc2OCC(=O)NCC(F)(F)F)cn(C2CCCCC2)c1=O	ZINC000002631317	554253214	/nfs/dbraw/zinc/25/32/14/554253214.db2.gz	ZXBCEDQNXXLKOU-UHFFFAOYSA-N	0	0	461.440	3.513	50	30		JHEARN
N#Cc1cccc(NC(=O)CSc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3o2)c1	ZINC000002643477	554261862	/nfs/dbraw/zinc/26/18/62/554261862.db2.gz	FVHNACKQWJJBSW-UHFFFAOYSA-N	0	0	456.549	3.605	50	30		JHEARN
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2/sc3cc(C(=O)OCC)ccc3n2C)cc1	ZINC000002717271	554302334	/nfs/dbraw/zinc/30/23/34/554302334.db2.gz	CPUKKZCXVFYIDJ-OCOZRVBESA-N	0	0	499.614	3.520	50	30		JHEARN
C=C(C)Cn1c(SCC(=O)N2CCCCC2)nc2ccc(I)cc2c1=O	ZINC000002866935	554392037	/nfs/dbraw/zinc/39/20/37/554392037.db2.gz	BQKCACDUEIUTAE-UHFFFAOYSA-N	0	0	483.375	3.682	50	30		JHEARN
CC1(C)CC2=C(C(=O)C1)[C@](NC(=O)C1CCCCC1)(C(F)(F)F)C(=O)N2C[C@@H]1CCCO1	ZINC000002869300	554394760	/nfs/dbraw/zinc/39/47/60/554394760.db2.gz	ZJKPUXAWBHIFRL-OYHNWAKOSA-N	0	0	456.505	3.648	50	30		JHEARN
C=CCn1c(SCC(=O)Nn2c(=O)c3ccccc3nc2-c2ccccc2)nnc1-c1ccncc1	ZINC000002884545	554405415	/nfs/dbraw/zinc/40/54/15/554405415.db2.gz	NADLLRGLSQVWQE-UHFFFAOYSA-N	0	0	495.568	3.765	50	30		JHEARN
Cc1c(/N=C2\N=C(NC(=O)c3ccc(F)cc3)c3ccccc32)c(=O)n(-c2ccccc2)n1C	ZINC000006766091	554557668	/nfs/dbraw/zinc/55/76/68/554557668.db2.gz	MUZZAZQSEDUYAF-UHFFFAOYSA-N	0	0	453.477	3.892	50	30		JHEARN
C/C(=N/OCC(=O)NCCCCCCNC(=O)CO/N=C(/C)c1cccs1)c1cccs1	ZINC000008387043	554570091	/nfs/dbraw/zinc/57/00/91/554570091.db2.gz	SAFHIKNZAWZUNO-MFYXSQMNSA-N	0	0	478.640	3.784	50	30		JHEARN
COc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2/C=N/N=C2\NC(=O)[C@@H](C)S2)cc1	ZINC000008400470	554575725	/nfs/dbraw/zinc/57/57/25/554575725.db2.gz	NDXIMVGZUPERNZ-JMKVTYIUSA-N	0	0	469.544	3.558	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3cccc(OC)c3)C2)[C@@H]1c1ccccn1	ZINC000008416282	554579011	/nfs/dbraw/zinc/57/90/11/554579011.db2.gz	WBDABIIUOARSBV-WUMKDDEVSA-N	0	0	490.556	3.804	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccccc3OC)C2)[C@@H]1c1ccccn1	ZINC000008416268	554579014	/nfs/dbraw/zinc/57/90/14/554579014.db2.gz	MTWPHPVDSRXNOV-NTUVXCKYSA-N	0	0	490.556	3.804	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3ccccc3OC)C2)[C@@H]1c1ccccn1	ZINC000008416270	554579020	/nfs/dbraw/zinc/57/90/20/554579020.db2.gz	MTWPHPVDSRXNOV-GKVQRAMASA-N	0	0	490.556	3.804	50	30		JHEARN
COc1ccc(-n2c(C)cc(CN=Nc3nc(N4CCCC4)nc(N4CCCC4)n3)c2C)cc1	ZINC000008444975	554594429	/nfs/dbraw/zinc/59/44/29/554594429.db2.gz	PCVRXZVPBUJCCH-YZSQISJMSA-N	0	0	460.586	3.934	50	30		JHEARN
COc1cccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	ZINC000008740941	554643188	/nfs/dbraw/zinc/64/31/88/554643188.db2.gz	HKKBLOFOOVAELE-VWLOTQADSA-N	0	0	494.588	3.783	50	30		JHEARN
COc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc(I)cc3)S2)cc1	ZINC000008742708	554645294	/nfs/dbraw/zinc/64/52/94/554645294.db2.gz	UDBVOVYXTXONBS-BWORXHKJSA-N	0	0	495.342	3.890	50	30		JHEARN
C=CCc1c2c3ccnc4c3n(c2ccc1OCC(=O)NC[C@H]1CCCO1)c(=O)c1ccccc14	ZINC000008764751	554665351	/nfs/dbraw/zinc/66/53/51/554665351.db2.gz	IZASCCMIWCETGH-QGZVFWFLSA-N	0	0	467.525	3.994	50	30	biogenic	JHEARN
C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)c1ccc2c(c1)NC(=O)CO2	ZINC000008824403	554711523	/nfs/dbraw/zinc/71/15/23/554711523.db2.gz	RVESQOANRVKHNB-UHFFFAOYSA-N	0	0	464.547	3.911	50	30		JHEARN
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)o2)cc1	ZINC000008837021	554737592	/nfs/dbraw/zinc/73/75/92/554737592.db2.gz	JYKKROWTRUEQSO-HSZRJFAPSA-N	0	0	468.550	3.677	50	30		JHEARN
COc1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCn2ccnc2)cc1OC	ZINC000008837805	554739138	/nfs/dbraw/zinc/73/91/38/554739138.db2.gz	IBLZRNICNFSBIZ-FQEVSTJZSA-N	0	0	482.562	3.642	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)cc1	ZINC000008857656	554754435	/nfs/dbraw/zinc/75/44/35/554754435.db2.gz	KMYHQOJJUKVBNW-JOCHJYFZSA-N	0	0	468.575	3.614	50	30		JHEARN
Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCO3)c1C#N	ZINC000008860855	554757238	/nfs/dbraw/zinc/75/72/38/554757238.db2.gz	OCJYVEOENNFZGZ-UNMCSNQZSA-N	0	0	464.566	3.702	50	30		JHEARN
C=C(C)COc1ccc2c(C)c(CCC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c(=O)oc2c1	ZINC000008878690	554774326	/nfs/dbraw/zinc/77/43/26/554774326.db2.gz	OFKLOSRBXXSPGL-UXHICEINSA-N	0	0	474.557	3.797	50	30	biogenic	JHEARN
CCOc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000008893280	554781923	/nfs/dbraw/zinc/78/19/23/554781923.db2.gz	CXDMQKMPEZVGJO-DEOSSOPVSA-N	0	0	476.529	3.742	50	30		JHEARN
Cc1c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)cnn1-c1ccccc1	ZINC000008920000	554816670	/nfs/dbraw/zinc/81/66/70/554816670.db2.gz	KPKUUINREUEFTQ-HSZRJFAPSA-N	0	0	492.601	3.543	50	30		JHEARN
COc1ccccc1[C@H]1C(C(=O)c2ccc(OC(C)C)c(F)c2)=C(O)C(=O)N1CCN1CCOCC1	ZINC000008969313	554843258	/nfs/dbraw/zinc/84/32/58/554843258.db2.gz	QECUDOGOWZASJF-DEOSSOPVSA-N	0	0	498.551	3.532	50	30		JHEARN
CCOC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(OC)c2)c1C	ZINC000009192779	554966227	/nfs/dbraw/zinc/96/62/27/554966227.db2.gz	JNCDDEHHYFWXTE-HSZRJFAPSA-N	0	0	489.528	3.990	50	30		JHEARN
Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CSc2nncn2-c2ccccc2F)c1C#N	ZINC000009206082	554975376	/nfs/dbraw/zinc/97/53/76/554975376.db2.gz	CJFISGIJMHMQTH-INIZCTEOSA-N	0	0	454.531	3.606	50	30		JHEARN
CCOCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccc(Cl)cc1	ZINC000009209520	554978575	/nfs/dbraw/zinc/97/85/75/554978575.db2.gz	SXVZQNXCRDBTDK-QUPMIFSKSA-N	0	0	475.936	3.650	50	30		JHEARN
CCOCCCn1c2nc3ccccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccc(Cl)cc1Cl	ZINC000009222982	554992905	/nfs/dbraw/zinc/99/29/05/554992905.db2.gz	CRFKRXQTJUAXQF-XHLNEMQHSA-N	0	0	496.354	3.995	50	30		JHEARN
Cn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2	ZINC000009306295	555079291	/nfs/dbraw/zinc/07/92/91/555079291.db2.gz	HGOFMBKDFJCTAH-UHFFFAOYSA-N	0	0	484.582	3.678	50	30		JHEARN
C[C@H](OC(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N)C(=O)NC(=O)NC1CC1	ZINC000009368625	555131934	/nfs/dbraw/zinc/13/19/34/555131934.db2.gz	VPCMLDHEHNDECA-JTQLQIEISA-N	0	0	498.508	3.713	50	30		JHEARN
Cc1c(C#N)c(=O)n(C)c(N2CCCCC2)c1/C=C1\SC(=S)N(Cc2ccccc2)C1=O	ZINC000009461919	555230406	/nfs/dbraw/zinc/23/04/06/555230406.db2.gz	TVZHOEFQFPMAEG-MOSHPQCFSA-N	0	0	464.616	3.957	50	30		JHEARN
COc1ccc(Cl)cc1NC(=O)CN(C)CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2	ZINC000009491475	555268946	/nfs/dbraw/zinc/26/89/46/555268946.db2.gz	QEBDNJKJDWTCNI-CYBMUJFWSA-N	0	0	460.987	3.916	50	30		JHEARN
C[C@H]1CCc2c(C#N)c(NC(=O)CN3C(=O)N[C@]4(CCCc5sccc54)C3=O)sc2C1	ZINC000009494265	555278275	/nfs/dbraw/zinc/27/82/75/555278275.db2.gz	JNBAKLRKMHXKFP-YTEVENLXSA-N	0	0	454.577	3.528	50	30		JHEARN
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3c3nc4ccccc4s3)CC2)cc1	ZINC000009536294	555329914	/nfs/dbraw/zinc/32/99/14/555329914.db2.gz	CAWUUOXVSUGSOL-NRFANRHFSA-N	0	0	480.615	3.932	50	30		JHEARN
CCOc1cc(CN=Nc2ncc(F)c(N3CCOCC3)n2)ccc1Oc1nc(Cl)ncc1F	ZINC000013138547	555335551	/nfs/dbraw/zinc/33/55/51/555335551.db2.gz	FSMVIBBHLWPBMC-YPXUMCKCSA-N	0	0	491.886	3.672	50	30		JHEARN
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4nc5ccccc5s4)o3)CC2)cc1	ZINC000009645847	555358526	/nfs/dbraw/zinc/35/85/26/555358526.db2.gz	IKXUHRHHQBBOCV-UHFFFAOYSA-N	0	0	478.555	3.575	50	30		JHEARN
CCOC(=O)c1sc(N)c(C#N)c1CSc1ncnc2c1cnn2-c1ccc(F)cc1	ZINC000013295231	555372446	/nfs/dbraw/zinc/37/24/46/555372446.db2.gz	MFPNGQRMWFKFRR-UHFFFAOYSA-N	0	0	454.512	3.939	50	30		JHEARN
COc1ccc(NS(=O)(=O)c2cc(NC(=O)COc3ccc(C#N)cc3)ccc2C)cc1	ZINC000009631548	555460410	/nfs/dbraw/zinc/46/04/10/555460410.db2.gz	BVNBKJPIVMNUKH-UHFFFAOYSA-N	0	0	451.504	3.694	50	30		JHEARN
COc1ccccc1-n1nnnc1S[C@H](C)C(=O)Nc1sc2c(c1C#N)CCCCC2	ZINC000009726732	555460520	/nfs/dbraw/zinc/46/05/20/555460520.db2.gz	VEWUYNLAUIMGFI-CYBMUJFWSA-N	0	0	454.581	3.992	50	30		JHEARN
COc1ccccc1-n1nnnc1SCC(=O)Nc1c(C#N)c(C)c(C)n1-c1cccc(F)c1	ZINC000009729150	555463550	/nfs/dbraw/zinc/46/35/50/555463550.db2.gz	VFOZTAHMVOHPOV-UHFFFAOYSA-N	0	0	477.525	3.820	50	30		JHEARN
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)CC1	ZINC000009780822	555500586	/nfs/dbraw/zinc/50/05/86/555500586.db2.gz	BMMBWNUNLOOXSS-FQEVSTJZSA-N	0	0	494.642	3.975	50	30		JHEARN
COc1cc([C@@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O	ZINC000019901253	555535478	/nfs/dbraw/zinc/53/54/78/555535478.db2.gz	UWCMWHPXVWYDPZ-HXUWFJFHSA-N	0	0	460.958	3.517	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc(OC)c1	ZINC000019922388	555539931	/nfs/dbraw/zinc/53/99/31/555539931.db2.gz	UEEFPPJAORYZBD-NKKJXINNSA-N	0	0	491.540	3.638	50	30		JHEARN
C=C(C)COc1cc2oc(=O)c(CC(=O)N3CCN(c4ccccn4)CC3)c(C)c2cc1Cl	ZINC000013629480	555540837	/nfs/dbraw/zinc/54/08/37/555540837.db2.gz	RSVMUNLNUKCNMK-UHFFFAOYSA-N	0	0	467.953	3.996	50	30		JHEARN
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(F)cc1	ZINC000013685135	555578792	/nfs/dbraw/zinc/57/87/92/555578792.db2.gz	BYCUNBGGUCMIRF-OAQYLSRUSA-N	0	0	453.445	3.839	50	30		JHEARN
COc1ccc(OC)c(N2CC(=O)C(c3nc(-c4ccc(OC)c(OC)c4)cs3)=C2N)c1	ZINC000013691129	555585190	/nfs/dbraw/zinc/58/51/90/555585190.db2.gz	XPTRXIQSMOLGCI-UHFFFAOYSA-N	0	0	453.520	3.561	50	30		JHEARN
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1F	ZINC000013728667	555602288	/nfs/dbraw/zinc/60/22/88/555602288.db2.gz	HOWMOYSXJNSKBW-OAQYLSRUSA-N	0	0	453.445	3.839	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OCC)cc2)cc1	ZINC000020057787	555621124	/nfs/dbraw/zinc/62/11/24/555621124.db2.gz	AARHTLLGBBRHFJ-VWLOTQADSA-N	0	0	494.588	3.785	50	30		JHEARN
COc1cccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN2CCOCC2)c1	ZINC000020132443	555657061	/nfs/dbraw/zinc/65/70/61/555657061.db2.gz	LUJBINAWIPTVCG-XMMPIXPASA-N	0	0	476.529	3.742	50	30		JHEARN
C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O	ZINC000013955909	555660199	/nfs/dbraw/zinc/66/01/99/555660199.db2.gz	HGGAOSGUNMXUNK-UHFFFAOYSA-N	0	0	474.590	3.584	50	30		JHEARN
COc1ccccc1[C@@H]1C(C(=O)c2cc3ccccc3o2)=C(O)C(=O)N1CCCN1CCOCC1	ZINC000020150084	555666041	/nfs/dbraw/zinc/66/60/41/555666041.db2.gz	RMVPYQWZUIKWHT-XMMPIXPASA-N	0	0	476.529	3.742	50	30		JHEARN
CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000020166783	555677810	/nfs/dbraw/zinc/67/78/10/555677810.db2.gz	PQYUXGWSXQDFHT-QHCPKHFHSA-N	0	0	468.550	3.677	50	30		JHEARN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1[N+](=O)[O-]	ZINC000020190910	555692109	/nfs/dbraw/zinc/69/21/09/555692109.db2.gz	GVXNVYPYHZWHLG-VIZZQPHQSA-N	0	0	488.562	3.504	50	30		JHEARN
N#Cc1ccccc1Sc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	ZINC000014139699	555706015	/nfs/dbraw/zinc/70/60/15/555706015.db2.gz	NYMKAFSXOTYKKH-UHFFFAOYSA-N	0	0	479.583	3.983	50	30		JHEARN
COc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1Cl	ZINC000020264403	555746449	/nfs/dbraw/zinc/74/64/49/555746449.db2.gz	CVQSBPUHKIAUOK-JOCHJYFZSA-N	0	0	470.953	3.568	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OCC)cc2)cc1	ZINC000020264963	555747342	/nfs/dbraw/zinc/74/73/42/555747342.db2.gz	SRFVCPLCWNSOBK-VWLOTQADSA-N	0	0	492.572	3.561	50	30		JHEARN
Cc1cccn2c1nc1c(cc(C#N)/c(=N\C(=O)c3cccc(F)c3)n1CCCOC(C)C)c2=O	ZINC000011690814	555799966	/nfs/dbraw/zinc/79/99/66/555799966.db2.gz	VDZYFOKFJNZFRM-JJKYIXSRSA-N	0	0	473.508	3.525	50	30		JHEARN
C=CCOc1cccc(C(=O)N2CC(=O)N(C3CCCCC3)C[C@@H](OCc3cccnc3)C2)c1	ZINC000014530367	555816920	/nfs/dbraw/zinc/81/69/20/555816920.db2.gz	XOXNVGRSYKADAP-VWLOTQADSA-N	0	0	463.578	3.849	50	30		JHEARN
CCOC(=O)[C@](NC(=O)c1ccncc1)(Nc1sc2c(c1C#N)CCCC2)C(F)(F)F	ZINC000020609107	555845597	/nfs/dbraw/zinc/84/55/97/555845597.db2.gz	FLDZRJRFBWPZDG-IBGZPJMESA-N	0	0	452.458	3.557	50	30		JHEARN
N#Cc1ccc(CN2CCN(CC(=O)N(Cc3cccs3)c3ccc4c(c3)OCCO4)CC2)cc1	ZINC000022087523	555872524	/nfs/dbraw/zinc/87/25/24/555872524.db2.gz	JLWJCJGZXGAKRC-UHFFFAOYSA-N	0	0	488.613	3.742	50	30		JHEARN
CCOCCCNc1oc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)nc1C#N	ZINC000012421305	555978908	/nfs/dbraw/zinc/97/89/08/555978908.db2.gz	YYIYHEIBYMKXPH-UHFFFAOYSA-N	0	0	466.563	3.799	50	30		JHEARN
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)oc1NC[C@@H]1CCCO1	ZINC000012421301	555978932	/nfs/dbraw/zinc/97/89/32/555978932.db2.gz	ROCASDZUOMROEI-FQEVSTJZSA-N	0	0	464.547	3.551	50	30		JHEARN
O=C1c2ccc3c(c2O/C1=C\c1cccc(Br)c1)CN(CCN1CCOCC1)CO3	ZINC000022935557	555988211	/nfs/dbraw/zinc/98/82/11/555988211.db2.gz	XQMRQPGJEYIDSC-BKUYFWCQSA-N	0	0	471.351	3.549	50	30		JHEARN
C=CCn1c(Cc2csc(NC(=O)CCCNC(=O)c3ccc(F)cc3F)n2)n[nH]c1=S	ZINC000023041931	556001453	/nfs/dbraw/zinc/00/14/53/556001453.db2.gz	HABQYWKDXOKDPA-UHFFFAOYSA-N	0	0	478.550	3.601	50	30		JHEARN
CN(C)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)Nc2cccc(C#Cc3ccccn3)c2)c1	ZINC000012563689	556058865	/nfs/dbraw/zinc/05/88/65/556058865.db2.gz	IKVGYRPONIECHV-UHFFFAOYSA-N	0	0	488.613	3.974	50	30		JHEARN
COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)c1	ZINC000015934782	556072158	/nfs/dbraw/zinc/07/21/58/556072158.db2.gz	LQLVDWVSBHPAJZ-MPBGBICISA-N	0	0	463.515	3.961	50	30		JHEARN
Cc1nc(-c2ccc(F)cc2)c(CC(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)s1	ZINC000012569607	556072505	/nfs/dbraw/zinc/07/25/05/556072505.db2.gz	WXYXZSUFJNCMGN-UHFFFAOYSA-N	0	0	472.567	3.909	50	30		JHEARN
N#CCCN(CCN(CCC#N)C(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000012572956	556073999	/nfs/dbraw/zinc/07/39/99/556073999.db2.gz	MNLFDWCPCMPTPY-UHFFFAOYSA-N	0	0	494.468	3.698	50	30		JHEARN
C=CCn1c(COc2ccc(F)cc2)nnc1SCc1nc2cc(OC)c(OC)cc2c(=O)[nH]1	ZINC000023956442	556105217	/nfs/dbraw/zinc/10/52/17/556105217.db2.gz	JRAUGNJIWNBPQA-UHFFFAOYSA-N	0	0	483.525	3.728	50	30		JHEARN
N#C[C@H](Cc1ccccc1)Sc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1	ZINC000012922401	556141066	/nfs/dbraw/zinc/14/10/66/556141066.db2.gz	PZMXCJJQNNBJKH-FQEVSTJZSA-N	0	0	490.610	3.514	50	30		JHEARN
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N(C)CC(=O)Nc1ccc(Cl)c(Cl)c1	ZINC000024846472	556161281	/nfs/dbraw/zinc/16/12/81/556161281.db2.gz	DBXZYZRWIZIUJT-UHFFFAOYSA-N	0	0	459.337	3.554	50	30		JHEARN
C=CCn1c(=O)c2[nH]c3ccccc3c2nc1SCC(=O)N1CCN(c2ccccc2)CC1	ZINC000016890299	556170978	/nfs/dbraw/zinc/17/09/78/556170978.db2.gz	YKRZCGYOGDQZDI-UHFFFAOYSA-N	0	0	459.575	3.505	50	30		JHEARN
N#Cc1ccccc1NC(=O)CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2	ZINC000012985676	556179257	/nfs/dbraw/zinc/17/92/57/556179257.db2.gz	QJGQPCFCOAGQPB-UHFFFAOYSA-N	0	0	470.558	3.863	50	30		JHEARN
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N[C@H](c2ccc(Cl)cc2)C2CC2)CC1	ZINC000012989379	556183066	/nfs/dbraw/zinc/18/30/66/556183066.db2.gz	BDEAMFODCSZWOW-QFIPXVFZSA-N	0	0	457.983	3.880	50	30		JHEARN
COc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)c(C)c1	ZINC000017162700	556230147	/nfs/dbraw/zinc/23/01/47/556230147.db2.gz	PPEUSHDILINGHA-QFIPXVFZSA-N	0	0	470.953	3.568	50	30		JHEARN
C[C@@H](NCC(=O)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1)c1ccccc1Cl	ZINC000013040147	556242691	/nfs/dbraw/zinc/24/26/91/556242691.db2.gz	LQUODAMVTJDSNL-MRXNPFEDSA-N	0	0	463.003	3.880	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2ccccc2C(=O)OCC)nc2c3ccccc3[nH]c2c1=O	ZINC000017306716	556254324	/nfs/dbraw/zinc/25/43/24/556254324.db2.gz	JXMOFSMMEJHYRG-UHFFFAOYSA-N	0	0	462.531	3.971	50	30		JHEARN
O=[N+]([O-])c1cccc(CN=Nc2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)cs2)c1	ZINC000027019239	556269966	/nfs/dbraw/zinc/26/99/66/556269966.db2.gz	UIZLDANWLLMVNM-FYJGNVAPSA-N	0	0	457.537	3.949	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(Br)c1	ZINC000027020930	556270921	/nfs/dbraw/zinc/27/09/21/556270921.db2.gz	KNJFFMZUTLUWRR-HXUWFJFHSA-N	0	0	488.334	3.835	50	30		JHEARN
COc1ccc(CCN2CC(=O)C(c3nc(-c4ccc(OC)c(OC)c4)cs3)=C2N)cc1OC	ZINC000018116493	556289947	/nfs/dbraw/zinc/28/99/47/556289947.db2.gz	DSYUJIBKNKHVKC-UHFFFAOYSA-N	0	0	481.574	3.599	50	30		JHEARN
C=CCOc1c(I)cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1OC	ZINC000018210676	556311141	/nfs/dbraw/zinc/31/11/41/556311141.db2.gz	ROHXGRXZHLGMBE-DJKKODMXSA-N	0	0	454.224	3.614	50	30		JHEARN
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2)S/C1=N\c1c(C)n(C)n(-c2ccccc2)c1=O	ZINC000013132874	556359176	/nfs/dbraw/zinc/35/91/76/556359176.db2.gz	UTQKWSGUPSRBTH-MZWSHWQKSA-N	0	0	489.601	3.939	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(O)c(I)c1	ZINC000019792723	556371364	/nfs/dbraw/zinc/37/13/64/556371364.db2.gz	HDMLREMQJSIMQW-QGZVFWFLSA-N	0	0	473.266	3.738	50	30		JHEARN
CCOC(=O)COc1c(Cl)cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1Br	ZINC000030813994	556374824	/nfs/dbraw/zinc/37/48/24/556374824.db2.gz	KODMVWGBKAJPTB-SCDVKCJHSA-N	0	0	457.668	3.794	50	30		JHEARN
CCN(C(=O)[C@H]1CC(=O)N(c2cc(OC)c(OC)c(OC)c2)C1)[C@H](C)c1ccc(C#N)cc1	ZINC000032800894	556496632	/nfs/dbraw/zinc/49/66/32/556496632.db2.gz	GQCMVQQPIHVFTG-APWZRJJASA-N	0	0	451.523	3.547	50	30		JHEARN
CCOCCOC(=O)c1ccc2c(c1)N(Cc1cccc(C#N)c1)C(=O)c1ccccc1S2(=O)=O	ZINC000032947254	556562828	/nfs/dbraw/zinc/56/28/28/556562828.db2.gz	VKOWXMIQUDCRNN-UHFFFAOYSA-N	0	0	490.537	3.745	50	30		JHEARN
Cc1cccn2c1nc1c(cc(C#N)c(=O)n1-c1nnc(SCc3ccc(Cl)cc3)s1)c2=O	ZINC000008611516	562947776	/nfs/dbraw/zinc/94/77/76/562947776.db2.gz	DZXIUAQDOCSERG-UHFFFAOYSA-N	0	0	492.973	3.976	50	30		JHEARN
CCOc1cc(/C=C2\COc3ccccc3C2=O)cc(Br)c1OCC(=O)N(C)C	ZINC000009392207	562955996	/nfs/dbraw/zinc/95/59/96/562955996.db2.gz	HZWCJCLMEFLOGL-OQLLNIDSSA-N	0	0	460.324	3.974	50	30		JHEARN
CCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1	ZINC000057061442	563206431	/nfs/dbraw/zinc/20/64/31/563206431.db2.gz	XMFCLLLAVVNUDO-HXUWFJFHSA-N	0	0	487.560	3.631	50	30	aggregator	JHEARN
O=[N+]([O-])c1ccc(OCc2ccc(/C=N\NS(=O)(=O)c3ccc(Br)cc3)o2)cc1	ZINC000008453882	569591303	/nfs/dbraw/zinc/59/13/03/569591303.db2.gz	PVFFPSYWNZNPMD-JAIQZWGSSA-N	0	0	480.296	3.842	50	30		JHEARN
CCOC(=O)c1ccc(NC(=NC(=O)c2cccc(F)c2)NCCc2c(C)nn(C)c2C)cc1	ZINC000032973588	569605103	/nfs/dbraw/zinc/60/51/03/569605103.db2.gz	VGKFGNDLLXNPAJ-UHFFFAOYSA-N	0	0	465.529	3.793	50	30		JHEARN
COc1ccc(C(=O)N=C(NCCc2c(C)nn(C)c2C)Nc2ccc(F)cc2)cc1OC	ZINC000032973761	569605218	/nfs/dbraw/zinc/60/52/18/569605218.db2.gz	VBGYRFKMAORHHX-UHFFFAOYSA-N	0	0	453.518	3.634	50	30		JHEARN
C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)NC[C@H]2COc3ccccc3O2)c1	ZINC000032995896	569610378	/nfs/dbraw/zinc/61/03/78/569610378.db2.gz	LXBPPUSVRBFUOV-FQEVSTJZSA-N	0	0	494.569	3.646	50	30		JHEARN
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(OCC)c1	ZINC000033834237	569635908	/nfs/dbraw/zinc/63/59/08/569635908.db2.gz	BNWHBTYZZQZKBY-VZPUWSDOSA-N	0	0	485.577	3.668	50	30		JHEARN
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1	ZINC000033834416	569636052	/nfs/dbraw/zinc/63/60/52/569636052.db2.gz	DAAMAGMFLCQUQU-BAXPTACRSA-N	0	0	477.941	3.620	50	30		JHEARN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1OC	ZINC000033834441	569636138	/nfs/dbraw/zinc/63/61/38/569636138.db2.gz	JSMSICUBZAPARJ-MMACOIQUSA-N	0	0	473.591	3.605	50	30		JHEARN
C=CCNC(=O)[C@H](CC(C)C)N1CC2=C(C1=O)[C@@H](c1ccccc1C(F)(F)F)NC(=O)N2CC=C	ZINC000034791584	569660338	/nfs/dbraw/zinc/66/03/38/569660338.db2.gz	XPBPMVUYPAHUKO-GHTZIAJQSA-N	0	0	490.526	3.771	50	30		JHEARN
C=CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(N3CCCC3)nn2)cc1OC	ZINC000065362191	569675259	/nfs/dbraw/zinc/67/52/59/569675259.db2.gz	VSJJZGOJJBZTSK-GOSISDBHSA-N	0	0	460.538	3.618	50	30		JHEARN
C=CCNS(=O)(=O)Cc1ccc(NC(=O)C2(S(=O)(=O)c3ccc(Cl)cc3)CCCC2)cc1	ZINC000065566360	569675924	/nfs/dbraw/zinc/67/59/24/569675924.db2.gz	AOAJULLYSNIJNF-UHFFFAOYSA-N	0	0	497.038	3.671	50	30		JHEARN
N#Cc1cccc(NC(=O)Cn2c3c4ccccc4oc3c(=O)n(CCc3ccccc3)c2=O)c1	ZINC000067292062	569686051	/nfs/dbraw/zinc/68/60/51/569686051.db2.gz	IAPCRGNRGADYBC-UHFFFAOYSA-N	0	0	464.481	3.662	50	30		JHEARN
COc1ccccc1OCCN1c2ccccc2[C@](O)(CC(=O)C=Cc2ccc3c(c2)OCO3)C1=O	ZINC000068713404	569691832	/nfs/dbraw/zinc/69/18/32/569691832.db2.gz	RYRZVQJLCJYBPE-LKXQCNMVSA-N	0	0	487.508	3.710	50	30		JHEARN
N#Cc1cccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Cl)c(Cl)c3)c(O)n2)c1	ZINC000071765045	569697348	/nfs/dbraw/zinc/69/73/48/569697348.db2.gz	LXWKGDWAWOLUKL-UHFFFAOYSA-N	0	0	495.369	3.924	50	30		JHEARN
N#Cc1c(NC(=O)CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)sc2c1CCCC2	ZINC000035535119	569701652	/nfs/dbraw/zinc/70/16/52/569701652.db2.gz	YYZLDLMWQMGXRO-UHFFFAOYSA-N	0	0	494.642	3.597	50	30		JHEARN
COc1ccc(-c2nn3c(SCC#N)nc4ccc(Br)cc4c3nc2=O)cc1	ZINC000095469604	569723118	/nfs/dbraw/zinc/72/31/18/569723118.db2.gz	LXZGFUBFNLOOCD-UHFFFAOYSA-N	0	0	454.309	3.691	50	30		JHEARN
CCOc1ccc(Br)cc1S(=O)(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1	ZINC000095946658	569731099	/nfs/dbraw/zinc/73/10/99/569731099.db2.gz	YNTOLQOMHHSRLB-UHFFFAOYSA-N	0	0	478.412	3.616	50	30		JHEARN
C=CCNC(=O)[C@H](NC(=O)c1cccc(C)c1)C1CCN(C(=O)c2cccc(Br)c2)CC1	ZINC000036212123	569757181	/nfs/dbraw/zinc/75/71/81/569757181.db2.gz	MQBWNBNNDJTVLP-JOCHJYFZSA-N	0	0	498.421	3.711	50	30		JHEARN
CCOC(=O)C1=C(Nc2cccc(OC)c2)SC(=Cc2cc(O)c(OC)c(OC)c2)C1=O	ZINC000036258382	569758939	/nfs/dbraw/zinc/75/89/39/569758939.db2.gz	YTTIOVWOMXUEGX-WOJGMQOQSA-N	0	0	457.504	3.962	50	30		JHEARN
CCOC(=O)C1=C(Nc2ccc(OC)c(OC)c2)SC(=Cc2ccc3c(c2)OCO3)C1=O	ZINC000036258602	569759053	/nfs/dbraw/zinc/75/90/53/569759053.db2.gz	TUIVNLIIYTYBPC-VXLYETTFSA-N	0	0	455.488	3.976	50	30		JHEARN
CN(C)c1ccc(C=NNC(=N)S[C@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2=O)cc1	ZINC000100496363	569762458	/nfs/dbraw/zinc/76/24/58/569762458.db2.gz	HLQLUCNFMBPXSS-PKOLSWDWSA-N	0	0	464.378	3.983	50	30		JHEARN
C=CCn1c2ccc(S(C)(=O)=O)cc2s/c1=N\C(=O)c1ccccc1Br	ZINC000100874452	569773539	/nfs/dbraw/zinc/77/35/39/569773539.db2.gz	RASYYAFJFXTPSY-ZZEZOPTASA-N	0	0	451.367	3.796	50	30		JHEARN
C#CCn1c2cc(C)cc(C)c2s/c1=N/C(=O)C1CCN(S(=O)(=O)c2cccs2)CC1	ZINC000100892401	569774480	/nfs/dbraw/zinc/77/44/80/569774480.db2.gz	LNIWUDHZBCKKNR-GHVJWSGMSA-N	0	0	473.645	3.543	50	30		JHEARN
CCOc1cc(C#N)ccc1OCC(=O)Nc1ccc(C(=O)N2CC(=O)Nc3ccccc32)cc1	ZINC000036390565	569774563	/nfs/dbraw/zinc/77/45/63/569774563.db2.gz	FYYFWFLTHLMCIR-UHFFFAOYSA-N	0	0	470.485	3.573	50	30		JHEARN
CCOC(=O)c1sc2ccsc2c1CN1CCN(S(=O)(=O)c2ccccc2C#N)CC1	ZINC000036394415	569774815	/nfs/dbraw/zinc/77/48/15/569774815.db2.gz	QSRXEIIBGHPYPK-UHFFFAOYSA-N	0	0	475.617	3.518	50	30		JHEARN
Cc1ccc(C2=NN(C(=O)CN3C(=O)N[C@@](C)(c4ccc(C#N)cc4)C3=O)[C@@H](c3ccco3)C2)cc1	ZINC000036806153	569780816	/nfs/dbraw/zinc/78/08/16/569780816.db2.gz	FEZJFKMHTNJRMQ-AMGIVPHBSA-N	0	0	481.512	3.605	50	30		JHEARN
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(Br)c2)cc1	ZINC000101101109	569782661	/nfs/dbraw/zinc/78/26/61/569782661.db2.gz	RYQHDCVQCUFCBR-MOBKVPTQSA-N	0	0	499.405	3.902	50	30		JHEARN
O=C(c1ccco1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccc(Br)c1	ZINC000101101151	569782933	/nfs/dbraw/zinc/78/29/33/569782933.db2.gz	NCAKETLXUASTAZ-SELCWUDQSA-N	0	0	456.296	3.751	50	30		JHEARN
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2)S/C1=N/S(=O)(=O)c1ccc(C)cc1	ZINC000101219194	569787310	/nfs/dbraw/zinc/78/73/10/569787310.db2.gz	MKXWKNMTXGZOCW-DRGFOCDESA-N	0	0	457.577	3.507	50	30		JHEARN
C=CCNC(=O)N1CCN(c2nc3cc(Cl)ccc3c3nnc(-c4ccccc4OC)n32)CC1	ZINC000101264660	569788576	/nfs/dbraw/zinc/78/85/76/569788576.db2.gz	HSGYYNWJPISCMV-UHFFFAOYSA-N	0	0	477.956	3.624	50	30		JHEARN
CCNC(=O)[C@]1(OCc2ccccc2C#N)C[C@H]2OC(C)(C)O[C@H]2[C@H](OCc2ccccc2C#N)C1	ZINC000037420783	569788656	/nfs/dbraw/zinc/78/86/56/569788656.db2.gz	OCVMNZCDKVGYNH-YKKMPQLRSA-N	0	0	489.572	3.721	50	30		JHEARN
COc1ccc([C@@H]2Nc3ncnn3[C@H](c3ccccc3)[C@@H]2NC=C2C(=O)CC(C)(C)CC2=O)cc1	ZINC000101299299	569790252	/nfs/dbraw/zinc/79/02/52/569790252.db2.gz	YHSGKYOUZNRUQU-ISJGIBHGSA-N	0	0	471.561	3.843	50	30		JHEARN
C=CCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	ZINC000101313318	569792082	/nfs/dbraw/zinc/79/20/82/569792082.db2.gz	ZRKIGVASKVMMFI-IUKMQXEJSA-N	0	0	476.573	3.704	50	30		JHEARN
CCN1C(=O)/C(=C/c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)S/C1=N/c1ccccc1	ZINC000101550068	569801370	/nfs/dbraw/zinc/80/13/70/569801370.db2.gz	BVLIIKDDWKPTCC-QRPQPOARSA-N	0	0	481.574	3.557	50	30		JHEARN
CSc1cccc(/N=C2/S/C(=C\c3ccccc3OCC(=O)N3CCOCC3)C(=O)N2C)c1	ZINC000101562916	569801451	/nfs/dbraw/zinc/80/14/51/569801451.db2.gz	HDPFFBJKKHUBBD-YCBMQGOFSA-N	0	0	483.615	3.880	50	30		JHEARN
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccs2)cc1	ZINC000102170232	569810658	/nfs/dbraw/zinc/81/06/58/569810658.db2.gz	CUROWNMDCFDXLP-MOBKVPTQSA-N	0	0	470.591	3.537	50	30		JHEARN
N#Cc1ccc(NC(=O)N2CCN(Cc3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)cc1	ZINC000040067664	569815487	/nfs/dbraw/zinc/81/54/87/569815487.db2.gz	LPZLWHSONVFGOB-UHFFFAOYSA-N	0	0	456.428	3.977	50	30		JHEARN
CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2cc(C)on2)ccc1O	ZINC000102856965	569824576	/nfs/dbraw/zinc/82/45/76/569824576.db2.gz	UDCUDRJTTUQYGQ-JBCNATCCSA-N	0	0	450.447	3.722	50	30		JHEARN
CCOC(=O)[C@@H]1C(N=Nc2ccc([N+](=O)[O-])cc2)C[C@](C)(O)[C@@H](C(=O)OCC)[C@@H]1c1ccccc1	ZINC000104143880	569841919	/nfs/dbraw/zinc/84/19/19/569841919.db2.gz	APCTVGNZYXWDIB-NFXMJJJESA-N	0	0	483.521	3.660	50	30		JHEARN
COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3C)[C@H]2c2cccnc2)nc1C	ZINC000104184627	569842611	/nfs/dbraw/zinc/84/26/11/569842611.db2.gz	MCXRJJGPTSGPAN-SELCWUDQSA-N	0	0	479.514	3.576	50	30		JHEARN
C=CCOC[C@H](O)CN(Cc1ccccc1Cl)C[C@H]1CC(c2ccc3c(c2)OCO3)=NO1	ZINC000104983827	569848319	/nfs/dbraw/zinc/84/83/19/569848319.db2.gz	UFJYKXFJYARCBW-WOJBJXKFSA-N	0	0	458.942	3.627	50	30		JHEARN
CCCn1c2c(c(=O)n(C)c1=O)C(=O)C(=Cc1cccc(NC(=O)c3ccccc3Cl)c1)N2	ZINC000105628122	569853276	/nfs/dbraw/zinc/85/32/76/569853276.db2.gz	UZVSMSCLXHLZRC-QGOAFFKASA-N	0	0	464.909	3.512	50	30		JHEARN
C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1)C[C@@H](O)COC(C)C	ZINC000169680151	569870250	/nfs/dbraw/zinc/87/02/50/569870250.db2.gz	LTPBJOYZOLKENR-QPPBQGQZSA-N	0	0	472.651	3.835	50	30		JHEARN
CC(C)(C)C(=O)[C@@H]1[C@H](c2cccnc2)[C@](C#N)(C(N)=O)[C@@H]2C=Cc3ccc4cccnc4c3N12	ZINC000230060999	570044237	/nfs/dbraw/zinc/04/42/37/570044237.db2.gz	ACFOUEMSIKFSGZ-HATFTNJXSA-N	0	0	451.530	3.608	50	30		JHEARN
C[C@@H]1C[C@@H](C)CN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCc2ccc3c(c2)OCO3)C1	ZINC000239339027	570051055	/nfs/dbraw/zinc/05/10/55/570051055.db2.gz	LPHKLNWUCJZICA-LMMKCTJWSA-N	0	0	457.534	3.764	50	30		JHEARN
C=CCN1C(=O)[C@]2(SC1=S)[C@@H](c1cccc(F)c1)CN(C)[C@]21c2cc(F)ccc2N(C)C1=O	ZINC000245247532	570059454	/nfs/dbraw/zinc/05/94/54/570059454.db2.gz	UXQCSAHOXKOJMJ-PUZWTLIVSA-N	0	0	485.581	3.651	50	30		JHEARN
CC(C)(C)C(=O)[C@@H]1[C@H](c2cccnc2)[C@](C#N)(C(N)=O)[C@H]2C=Cc3ccc4cccnc4c3N21	ZINC000245254556	570059729	/nfs/dbraw/zinc/05/97/29/570059729.db2.gz	ACFOUEMSIKFSGZ-RKDUSPMCSA-N	0	0	451.530	3.608	50	30		JHEARN
N#Cc1ccccc1N1CCN2c3ccc(C(F)(F)F)cc3C[C@H](C(=O)NC[C@H]3CCCO3)[C@H]2C1	ZINC000247639616	570068627	/nfs/dbraw/zinc/06/86/27/570068627.db2.gz	GKHKJXIEIZTIMG-ZFGGDYGUSA-N	0	0	484.522	3.740	50	30		JHEARN
C=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@]2(C)[C@H]1C[C@@H](OC(C)=O)C1=CCOC1=O	ZINC000252428096	570080338	/nfs/dbraw/zinc/08/03/38/570080338.db2.gz	PUIQSQQJZQROJF-VQDKVBLGSA-N	0	0	476.566	3.675	50	30		JHEARN
CC(=CN=Nc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N2CCOCC2)n1)Cc1ccccc1	ZINC000252590311	570083981	/nfs/dbraw/zinc/08/39/81/570083981.db2.gz	ARGLDMXMGGYVCX-RHPUJVOJSA-N	0	0	460.498	3.861	50	30		JHEARN
COc1ccc(N2C(=O)C[C@H](SC(=N)NN=C(C)C=Cc3ccc(N(C)C)cc3)C2=O)cc1	ZINC000252609827	570086022	/nfs/dbraw/zinc/08/60/22/570086022.db2.gz	HVPJMPGVPQDOKI-LXRMVSCMSA-N	0	0	465.579	3.740	50	30		JHEARN
Cc1cc(N2CCOCC2)ccc1/C=C1/SC(=Nc2ccc(N3CCOCC3)cc2)N(C)C1=O	ZINC000252617044	570086702	/nfs/dbraw/zinc/08/67/02/570086702.db2.gz	KKXOJXOUBHQKGU-ZNCAUEQNSA-N	0	0	478.618	3.902	50	30		JHEARN
N#Cc1c2c(sc1N=Cc1cc([N+](=O)[O-])c(N3CCOCC3)cc1N1CCOCC1)CCCC2	ZINC000252630217	570089302	/nfs/dbraw/zinc/08/93/02/570089302.db2.gz	UXHRTPFNNVGPRR-UHFFFAOYSA-N	0	0	481.578	3.831	50	30		JHEARN
C#CCOc1c(Br)cc(C=c2sc3nc4c(cc(C)cc4C)n3c2=O)cc1OC	ZINC000252672841	570093038	/nfs/dbraw/zinc/09/30/38/570093038.db2.gz	QOYKKJZWAJBJOV-UHFFFAOYSA-N	0	0	469.360	3.857	50	30		JHEARN
COc1ccc2ccccc2c1[C@@H]1C(C(C)=O)=C(C)N=c2sc(=Cc3cccc(O)c3)c(=O)n21	ZINC000252676450	570093686	/nfs/dbraw/zinc/09/36/86/570093686.db2.gz	XCPRMXDOFKHCJC-VWLOTQADSA-N	0	0	470.550	3.692	50	30		JHEARN
COc1cc(Br)c(C(=O)[C@@H]2O[C@H]2c2cc3c(c(OC)c2OC)OCO3)cc1OC	ZINC000253470902	570099204	/nfs/dbraw/zinc/09/92/04/570099204.db2.gz	IBRWOZCRRUHDGY-HKUYNNGSSA-N	0	0	467.268	3.535	50	30		JHEARN
COc1c2c(c(Br)c3c1C=C(C(=O)c1ccc4c(c1)OCCO4)N(C)CC3)OCO2	ZINC000263585510	570171092	/nfs/dbraw/zinc/17/10/92/570171092.db2.gz	JMJNAFGSLPAUMA-UHFFFAOYSA-N	0	0	474.307	3.669	50	30	biogenic	JHEARN
COc1ccc(CNC(=O)CSc2nc(-c3ccc4c(c3)OCO4)ccc2C#N)cc1OC	ZINC000000662290	193883510	/nfs/dbraw/zinc/88/35/10/193883510.db2.gz	VWVKFHWVBSIYSO-UHFFFAOYSA-N	0	0	463.515	3.775	50	30		JHEARN
Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(OCc2ccccc2)cc1	ZINC000001107327	194025818	/nfs/dbraw/zinc/02/58/18/194025818.db2.gz	YDMWIIMUIAEINE-QFIPXVFZSA-N	0	0	477.520	3.828	50	30	biogenic	JHEARN
O=C(OC[C@H]1C=C(OC(=O)c2ccccc2)C(=O)[C@@H](OC(=O)c2ccccc2)O1)c1ccccc1	ZINC000001567720	194127999	/nfs/dbraw/zinc/12/79/99/194127999.db2.gz	NOKKFSNWQIZOKQ-JIPXPUAJSA-N	0	0	472.449	3.735	50	30		JHEARN
Cc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)nc21	ZINC000003191673	194236941	/nfs/dbraw/zinc/23/69/41/194236941.db2.gz	LSJRCGXLENRANY-UHFFFAOYSA-N	0	0	453.549	3.675	50	30		JHEARN
N#Cc1cccc(NC(=O)COC(=O)c2ccccc2SCC(=O)Nc2cccc(C#N)c2)c1	ZINC000003294394	194269211	/nfs/dbraw/zinc/26/92/11/194269211.db2.gz	BOORFFBYYJRPIU-UHFFFAOYSA-N	0	0	470.510	3.956	50	30		JHEARN
COc1cc(/C=C/C(=O)Oc2ccc(C#N)cc2)cc(S(=O)(=O)N2CCc3ccccc32)c1OC	ZINC000003354021	194297128	/nfs/dbraw/zinc/29/71/28/194297128.db2.gz	WSINQTLALGYDOQ-FMIVXFBMSA-N	0	0	490.537	3.946	50	30		JHEARN
N#Cc1ccc(-c2ccc(OC(=O)/C=C/c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)cc1	ZINC000003360047	194299898	/nfs/dbraw/zinc/29/98/98/194299898.db2.gz	NGXCSNQDVPPTNH-LHHJGKSTSA-N	0	0	474.538	3.865	50	30		JHEARN
CN(C[C@H]1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCCC3)cc1	ZINC000009599551	194800431	/nfs/dbraw/zinc/80/04/31/194800431.db2.gz	XRCJVLMHDXTBDM-MRXNPFEDSA-N	0	0	459.593	3.550	50	30		JHEARN
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)CC1	ZINC000009669626	194869847	/nfs/dbraw/zinc/86/98/47/194869847.db2.gz	GYQURFLJNAMWCS-UHFFFAOYSA-N	0	0	467.547	3.639	50	30		JHEARN
CCOc1ccccc1-n1nnnc1SCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1	ZINC000009882448	195010527	/nfs/dbraw/zinc/01/05/27/195010527.db2.gz	AEQWBENHUMPHCN-UHFFFAOYSA-N	0	0	477.550	3.723	50	30		JHEARN
COc1cc(OC)c(OC)cc1/C=C1\CN(C)C/C(=C\c2cc(OC)c(OC)cc2OC)C1=O	ZINC000012649705	195075148	/nfs/dbraw/zinc/07/51/48/195075148.db2.gz	VMXWTXCPAUIJMI-GCBPPVMSSA-N	0	0	469.534	3.720	50	30		JHEARN
C[C@@H](Sc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N)C(=O)N(C)[C@H]1CCS(=O)(=O)C1	ZINC000012634785	195066377	/nfs/dbraw/zinc/06/63/77/195066377.db2.gz	YFXNSCCZGFELPK-NEPJUHHUSA-N	0	0	489.566	3.827	50	30		JHEARN
N#Cc1cc(C(=O)Nc2ccccc2)c(N)nc1SCC(=O)NCc1nc2ccccc2s1	ZINC000012746829	195103143	/nfs/dbraw/zinc/10/31/43/195103143.db2.gz	OOWRIQBIFITFFR-UHFFFAOYSA-N	0	0	474.571	3.806	50	30		JHEARN
CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)c2ccc(NC(=O)CC#N)cc2)sc2c1CCCC2	ZINC000012900150	195177060	/nfs/dbraw/zinc/17/70/60/195177060.db2.gz	BHJPIQPYTFGVTR-CQSZACIVSA-N	0	0	483.546	3.840	50	30		JHEARN
N#Cc1c(N)nc(SCC(=O)c2cc3ccccc3oc2=O)c(C#N)c1-c1cccc(O)c1	ZINC000020813178	195229007	/nfs/dbraw/zinc/22/90/07/195229007.db2.gz	XBQHFFKABMTQHS-UHFFFAOYSA-N	0	0	454.467	3.861	50	30	biogenic	JHEARN
Cc1cc(C)n(CC(=O)Nc2cccc(C(=O)NCCc3ccc(Cl)cc3)c2)c(=O)c1C#N	ZINC000021354251	195297248	/nfs/dbraw/zinc/29/72/48/195297248.db2.gz	BIOCQTYEUAMNTP-UHFFFAOYSA-N	0	0	462.937	3.601	50	30		JHEARN
Cc1c(C(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)sc2nc3n(c(=O)c12)CCC3	ZINC000059528470	195409166	/nfs/dbraw/zinc/40/91/66/195409166.db2.gz	FQLWFNPTWWWTTK-LDADJPATSA-N	0	0	463.559	3.750	50	30		JHEARN
C=CCN1C2=C(C(=O)N([C@H](C)C(=O)Nc3ccc(F)cc3)C2)[C@@H](c2ccccc2Cl)NC1=O	ZINC000096279437	130023566	/nfs/dbraw/zinc/02/35/66/130023566.db2.gz	KVYUGSBXQMVUBG-SPLOXXLWSA-N	0	0	468.916	3.855	50	30		JHEARN
CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1	ZINC000096286706	130029718	/nfs/dbraw/zinc/02/97/18/130029718.db2.gz	FBZXTCSDQCEXNH-SSKHZTOISA-N	0	0	483.659	3.767	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cc(OC)ccc2OC)cc1	ZINC000096295717	130051143	/nfs/dbraw/zinc/05/11/43/130051143.db2.gz	UXZCKXGFZPZHDP-QHCPKHFHSA-N	0	0	477.517	3.578	50	30		JHEARN
CCOc1ccc(N(CCC#N)C(=O)COC(=O)/C=C\c2c(Cl)nc3sccn23)cc1	ZINC000096401063	130078102	/nfs/dbraw/zinc/07/81/02/130078102.db2.gz	MFJPBDONIHJHTI-HJWRWDBZSA-N	0	0	458.927	3.951	50	30		JHEARN
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC(C)C)cc2)cc1	ZINC000102374127	130124203	/nfs/dbraw/zinc/12/42/03/130124203.db2.gz	OHKVRBNKTQLIAG-NPJIAGGLSA-N	0	0	478.589	3.926	50	30		JHEARN
CC(C)Oc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000102374294	130124565	/nfs/dbraw/zinc/12/45/65/130124565.db2.gz	WDOZISAWWPEDJT-NXLSWJSLSA-N	0	0	464.562	3.618	50	30		JHEARN
CCOc1cc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCOC)ccc1O	ZINC000102432288	130130225	/nfs/dbraw/zinc/13/02/25/130130225.db2.gz	YAVLBSIWGCXNDH-MOBKVPTQSA-N	0	0	455.507	3.566	50	30		JHEARN
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccc(F)cc3)ccc2O1	ZINC000102482153	130135514	/nfs/dbraw/zinc/13/55/14/130135514.db2.gz	PYBVDEXVMMROFT-XTNNDJGYSA-N	0	0	461.493	3.858	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(Br)cc2)cc1	ZINC000102507840	130162101	/nfs/dbraw/zinc/16/21/01/130162101.db2.gz	QRMJUYCEHNSSIW-WOOAAIBNSA-N	0	0	460.324	3.916	50	30		JHEARN
CCc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000102517859	130170813	/nfs/dbraw/zinc/17/08/13/130170813.db2.gz	JJBQPZWJFFJAFJ-MOBKVPTQSA-N	0	0	499.405	3.765	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC	ZINC000102542493	130198619	/nfs/dbraw/zinc/19/86/19/130198619.db2.gz	FFWVETBOSIKHGR-JBCNATCCSA-N	0	0	467.547	3.864	50	30		JHEARN
COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(NC(C)=O)cc2)ccc1O	ZINC000102607282	130222545	/nfs/dbraw/zinc/22/25/45/130222545.db2.gz	OKRPRDRIDSOVPM-ZHHPLPSFSA-N	0	0	458.470	3.986	50	30		JHEARN
COc1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccco2)cc1OC	ZINC000102627055	130227044	/nfs/dbraw/zinc/22/70/44/130227044.db2.gz	RKTIQNOFODSREI-MRJHHRETSA-N	0	0	464.430	3.827	50	30		JHEARN
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccccc3F)ccc2O1	ZINC000102735359	130279979	/nfs/dbraw/zinc/27/99/79/130279979.db2.gz	MZUQLKHCLIAKBC-FIMCBBJJSA-N	0	0	461.493	3.858	50	30		JHEARN
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3cccc([N+](=O)[O-])c3)ccc2O1	ZINC000102737035	130281839	/nfs/dbraw/zinc/28/18/39/130281839.db2.gz	JLLNJLVJTQFVEQ-FIMCBBJJSA-N	0	0	488.500	3.627	50	30		JHEARN
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccc1F	ZINC000102746174	130287363	/nfs/dbraw/zinc/28/73/63/130287363.db2.gz	URWYXTZEXVNWHJ-MRJHHRETSA-N	0	0	453.445	3.682	50	30		JHEARN
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1	ZINC000102799402	130308042	/nfs/dbraw/zinc/30/80/42/130308042.db2.gz	UUAHJFWYUQWONV-JXQDGVRSSA-N	0	0	455.894	3.727	50	30		JHEARN
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1	ZINC000102873720	130345606	/nfs/dbraw/zinc/34/56/06/130345606.db2.gz	SVQMEAOGMUGEOD-MOBKVPTQSA-N	0	0	454.954	3.792	50	30		JHEARN
COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c(OC)c1	ZINC000102883235	130363103	/nfs/dbraw/zinc/36/31/03/130363103.db2.gz	MVABRULKTQEAIS-BJMTZXNMSA-N	0	0	457.910	3.958	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1	ZINC000102885516	130366092	/nfs/dbraw/zinc/36/60/92/130366092.db2.gz	UTARUCWVQSYGBI-AYWGPLOBSA-N	0	0	497.544	3.735	50	30		JHEARN
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(O)cc2)cc1	ZINC000102884812	130366095	/nfs/dbraw/zinc/36/60/95/130366095.db2.gz	OERRWHACAJZMIN-IUKMQXEJSA-N	0	0	494.588	3.715	50	30		JHEARN
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(OC)cc2OC)cc1	ZINC000102890392	130371588	/nfs/dbraw/zinc/37/15/88/130371588.db2.gz	GMRITRGXDAOGOS-NXLSWJSLSA-N	0	0	482.577	3.866	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3cccs3)C2)[C@@H]1c1cc(OC)ccc1OC	ZINC000103011498	130452686	/nfs/dbraw/zinc/45/26/86/130452686.db2.gz	AYEJPDFKNCGRBC-KNXBSLHKSA-N	0	0	497.569	3.699	50	30		JHEARN
C#CCOC[C@H](O)CN(Cc1ccccc1)Cc1nc(=O)c2c(-c3ccccc3OC)csc2[nH]1	ZINC000036207129	518311920	/nfs/dbraw/zinc/31/19/20/518311920.db2.gz	HXOGRLAOXNATSH-HXUWFJFHSA-N	0	0	489.597	3.673	50	30		JHEARN
C=C(C)COc1ccc2nc(C)n(-c3cccc(C(=O)NCCCn4ccnc4)c3)c(=O)c2c1	ZINC000020714389	518617313	/nfs/dbraw/zinc/61/73/13/518617313.db2.gz	FHLRFQWLVFWNAB-UHFFFAOYSA-N	0	0	457.534	3.666	50	30		JHEARN
C=C(Cl)CSc1nnc(CNC(=O)Cc2ccc3c(c2)OCO3)n1-c1ccc(OC)cc1	ZINC000012159723	518652439	/nfs/dbraw/zinc/65/24/39/518652439.db2.gz	VYDIBSCYAUWYIZ-UHFFFAOYSA-N	0	0	472.954	3.708	50	30		JHEARN
C=CCN1C(=O)/C(=C/c2c(NCc3ccc4c(c3)OCO4)nc3ccc(C)cn3c2=O)SC1=S	ZINC000016156638	518825095	/nfs/dbraw/zinc/82/50/95/518825095.db2.gz	PCAJIZGBVOLIHH-GRSHGNNSSA-N	0	0	492.582	3.731	50	30		JHEARN
CC(C)(C)OC(=O)NCC(=O)OC1=C[C@H]2OC(C(F)(F)F)=C(Oc3ccccc3)C(=O)[C@@H]2C=C1	ZINC000009430340	518825582	/nfs/dbraw/zinc/82/55/82/518825582.db2.gz	LWCMEDSZJVJAMU-HZPDHXFCSA-N	0	0	481.423	3.945	50	30		JHEARN
C=CCN1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2C[C@@H](C)C[C@H](C)C2)SC1=S	ZINC000009170748	518830883	/nfs/dbraw/zinc/83/08/83/518830883.db2.gz	XQMGFSJEASRBES-GWZPGNJDSA-N	0	0	454.621	3.872	50	30		JHEARN
C=CCN1C(=O)c2ccc(C(=O)Nc3ccc(S(=O)(=O)N4[C@H](C)CCC[C@@H]4C)cc3)cc2C1=O	ZINC000015020234	518851050	/nfs/dbraw/zinc/85/10/50/518851050.db2.gz	UNPSXXQRHDVIQX-CALCHBBNSA-N	0	0	481.574	3.673	50	30		JHEARN
C=CCN1C2=C(C(=O)N([C@@H](CC(C)C)C(=O)N(C)CC)C2)[C@H](c2ccccc2C(F)(F)F)NC1=O	ZINC000035971733	518856155	/nfs/dbraw/zinc/85/61/55/518856155.db2.gz	RTEIVWBASDMLRL-RXVVDRJESA-N	0	0	492.542	3.947	50	30		JHEARN
C=CCNC(=O)[C@H](CC(C)C)N1CC2=C(C1=O)[C@H](c1ccccc1C(F)(F)F)NC(=O)N2CC=C	ZINC000034791580	518926782	/nfs/dbraw/zinc/92/67/82/518926782.db2.gz	XPBPMVUYPAHUKO-RXVVDRJESA-N	0	0	490.526	3.771	50	30		JHEARN
C=CCNC(=O)[C@H](NC(=O)c1cccs1)C1CCN(C(=O)Nc2cccc(Cl)c2)CC1	ZINC000036213871	518928220	/nfs/dbraw/zinc/92/82/20/518928220.db2.gz	ZAPXJJOEKMCSND-LJQANCHMSA-N	0	0	460.987	3.746	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2[C@H]1c1ccccc1	ZINC000009041065	518971149	/nfs/dbraw/zinc/97/11/49/518971149.db2.gz	OQZUFBJKSSHUSF-PHJXOXRPSA-N	0	0	450.947	3.618	50	30		JHEARN
C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C)cc2)c(C)c1	ZINC000009994423	519020981	/nfs/dbraw/zinc/02/09/81/519020981.db2.gz	XMTFKMLKUWNOIO-VWLOTQADSA-N	0	0	476.573	3.779	50	30		JHEARN
C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(C[C@H]3CCCO3)[C@]23c2ccccc2N(CC)C3=O)cc1	ZINC000002489252	519022813	/nfs/dbraw/zinc/02/28/13/519022813.db2.gz	HFIFFCIULOJSAF-PIIWDFAUSA-N	0	0	488.540	3.529	50	30		JHEARN
C=CCOc1ccc([C@H]2SCC(=O)Nc3c2c(C)nn3-c2nc(C)cc(C)n2)cc1OC	ZINC000021523779	519049621	/nfs/dbraw/zinc/04/96/21/519049621.db2.gz	IUZIHUPSMGXNPE-OAQYLSRUSA-N	0	0	451.552	3.936	50	30		JHEARN
C=CCOc1ccccc1CN1C[C@H](Sc2nc3ccccc3[nH]2)C[C@H]1C(=O)NCCOC	ZINC000011788998	519071915	/nfs/dbraw/zinc/07/19/15/519071915.db2.gz	STTOHYPUGXWMJM-KNQAVFIVSA-N	0	0	466.607	3.626	50	30		JHEARN
C=CCn1c(=O)c2ccc(Cl)cc2nc1SCC(=O)Nc1ccc(N2CCOCC2)cc1	ZINC000003291436	519160656	/nfs/dbraw/zinc/16/06/56/519160656.db2.gz	LAAYJSGVKVPUPY-UHFFFAOYSA-N	0	0	470.982	3.803	50	30		JHEARN
C=CCn1c(C(=O)NCc2cccc(Br)c2)cc2cc(S(=O)(=O)N(C)C)ccc21	ZINC000046031379	519167737	/nfs/dbraw/zinc/16/77/37/519167737.db2.gz	CCKIWVITDIPTGS-UHFFFAOYSA-N	0	0	476.396	3.770	50	30		JHEARN
C=CCn1c(C)cc(C(=O)CSc2nc3cc(C(=O)OC)ccc3c(=O)n2C[C@H]2CCCO2)c1C	ZINC000023598676	519170235	/nfs/dbraw/zinc/17/02/35/519170235.db2.gz	TXQWKNXVZCJJTQ-LJQANCHMSA-N	0	0	495.601	3.941	50	30		JHEARN
C=CCn1c(CN(C[C@@H]2CCCO2)C(=O)C2CCCC2)cnc1S(=O)(=O)Cc1ccccc1	ZINC000036031277	519179427	/nfs/dbraw/zinc/17/94/27/519179427.db2.gz	LJWQKSUIBWEOOP-QHCPKHFHSA-N	0	0	471.623	3.741	50	30		JHEARN
C=CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)NC(C)(C)C	ZINC000009583010	519180666	/nfs/dbraw/zinc/18/06/66/519180666.db2.gz	XSYFORHTXLSYOD-UHFFFAOYSA-N	0	0	456.399	3.708	50	30		JHEARN
C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1ccc(C(=O)OCC)cc1	ZINC000016361284	519190944	/nfs/dbraw/zinc/19/09/44/519190944.db2.gz	YHCVLYXYGQGINY-UHFFFAOYSA-N	0	0	482.562	3.959	50	30		JHEARN
C=CCn1c(SCC(=O)N(CCC(N)=O)c2ccccc2)nc2sc3c(c2c1=O)CC[C@H](C)C3	ZINC000016758545	519199362	/nfs/dbraw/zinc/19/93/62/519199362.db2.gz	HBHIEMMZKLMFMJ-INIZCTEOSA-N	0	0	496.658	3.770	50	30		JHEARN
C=CCn1c(SCC(=O)N2c3ccccc3NC(=O)C[C@H]2C)nnc1[C@H]1COc2ccccc2O1	ZINC000009579103	519203876	/nfs/dbraw/zinc/20/38/76/519203876.db2.gz	IKHRWGIXFFENKH-IIBYNOLFSA-N	0	0	491.573	3.833	50	30		JHEARN
C=CCn1c(SCC(=O)c2cc(C)n(Cc3ccccc3)c2C)nnc1[C@H]1CCS(=O)(=O)C1	ZINC000012776874	519230938	/nfs/dbraw/zinc/23/09/38/519230938.db2.gz	VHTWMVPRQROOCU-FQEVSTJZSA-N	0	0	484.647	3.808	50	30		JHEARN
C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CCC(=O)N2CCc3ccccc3C2)c1C	ZINC000021807186	519270766	/nfs/dbraw/zinc/27/07/66/519270766.db2.gz	NGQXXXUAGRVFEC-UHFFFAOYSA-N	0	0	453.546	3.570	50	30		JHEARN
CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2	ZINC000002625061	519807701	/nfs/dbraw/zinc/80/77/01/519807701.db2.gz	KAVOSWJZDPOCIV-XMMPIXPASA-N	0	0	463.563	3.869	50	30		JHEARN
CC(C)c1noc(COC(=O)c2cccc(N3CC(=O)C(c4nc5ccccc5s4)=C3N)c2)n1	ZINC000022750857	519904680	/nfs/dbraw/zinc/90/46/80/519904680.db2.gz	WJCNLNSWUTTXHJ-UHFFFAOYSA-N	0	0	475.530	3.876	50	30		JHEARN
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1	ZINC000002055497	519972295	/nfs/dbraw/zinc/97/22/95/519972295.db2.gz	JKOMXYBJVYMDEV-QFIPXVFZSA-N	0	0	473.566	3.896	50	30		JHEARN
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1C	ZINC000020561867	520255217	/nfs/dbraw/zinc/25/52/17/520255217.db2.gz	RAANMZJSQKEBOM-AQKFKSFVSA-N	0	0	455.551	3.578	50	30		JHEARN
CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCOC)[C@]23c2ccccc2N(CC)C3=O)cc1	ZINC000009244238	520329172	/nfs/dbraw/zinc/32/91/72/520329172.db2.gz	FBZLPOINLBUSMI-HHHXNRCGSA-N	0	0	478.545	3.611	50	30		JHEARN
CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCOC)c1	ZINC000009425015	520472278	/nfs/dbraw/zinc/47/22/78/520472278.db2.gz	ZAFFUIDTIUJZFK-QHCPKHFHSA-N	0	0	467.518	3.861	50	30		JHEARN
CCOc1cc([C@@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CCC3)ccc1OC(C)=O	ZINC000009504144	520772695	/nfs/dbraw/zinc/77/26/95/520772695.db2.gz	XTSWKHFYFIEJHI-XMMPIXPASA-N	0	0	452.551	3.991	50	30		JHEARN
CCN(CC)S(=O)(=O)c1cc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)ccc1Cl	ZINC000009705156	520785169	/nfs/dbraw/zinc/78/51/69/520785169.db2.gz	YHOTXKYRBFTCRY-UHFFFAOYSA-N	0	0	477.011	3.697	50	30		JHEARN
CC1=C(C(=O)N2CCOCC2)[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1	ZINC000002796795	520794323	/nfs/dbraw/zinc/79/43/23/520794323.db2.gz	JEQXITFJMLTRIT-FQEVSTJZSA-N	0	0	459.930	3.711	50	30		JHEARN
CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)NC1(C#N)CCCCC1)n2CC	ZINC000015280271	520813283	/nfs/dbraw/zinc/81/32/83/520813283.db2.gz	CTIVCPWOFADQHM-UHFFFAOYSA-N	0	0	477.656	3.521	50	30		JHEARN
CCOc1ccc(N(CCC#N)C(=O)COC(=O)CCNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1	ZINC000011440306	521027374	/nfs/dbraw/zinc/02/73/74/521027374.db2.gz	SOISPOLBBICCTH-UHFFFAOYSA-N	0	0	496.608	3.533	50	30		JHEARN
CCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)ON1C(=O)CCC1=O	ZINC000002560805	521223819	/nfs/dbraw/zinc/22/38/19/521223819.db2.gz	VXZUSHCSKUMSHO-NRFANRHFSA-N	0	0	450.491	3.691	50	30		JHEARN
CCOC(=O)[C@H]1C(=O)C=C(c2ccc(NS(C)(=O)=O)cc2)C[C@H]1c1ccccc1OCC	ZINC000009969653	521277247	/nfs/dbraw/zinc/27/72/47/521277247.db2.gz	IIYWIXAUGMWQJE-NZQKXSOJSA-N	0	0	457.548	3.776	50	30		JHEARN
CCOc1cccc(C(=O)C2=C(O)C(=O)N([C@@H]3CCS(=O)(=O)C3)[C@H]2c2ccc(C(C)C)cc2)c1	ZINC000011913851	521319507	/nfs/dbraw/zinc/31/95/07/521319507.db2.gz	IDONGBCRNGJYSD-OFNKIYASSA-N	0	0	483.586	3.974	50	30		JHEARN
CCOc1cccc(C(=O)C2=C(O)C(=O)N([C@H]3CCS(=O)(=O)C3)[C@@H]2c2ccc(C(C)C)cc2)c1	ZINC000011913850	521319925	/nfs/dbraw/zinc/31/99/25/521319925.db2.gz	IDONGBCRNGJYSD-NZQKXSOJSA-N	0	0	483.586	3.974	50	30		JHEARN
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2)c1C	ZINC000009160165	521361646	/nfs/dbraw/zinc/36/16/46/521361646.db2.gz	LVVUUKPTMCCADF-QFIPXVFZSA-N	0	0	476.533	3.673	50	30		JHEARN
CCOc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)nc21	ZINC000011617329	521440275	/nfs/dbraw/zinc/44/02/75/521440275.db2.gz	ZUASSITWBNOFCV-UHFFFAOYSA-N	0	0	483.575	3.765	50	30		JHEARN
CCOC(=O)c1ccc(/N=C2\S/C(=C/C(=O)OC)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1	ZINC000009850864	521464540	/nfs/dbraw/zinc/46/45/40/521464540.db2.gz	BNWKAYGGTYOCAL-KZSGMEKTSA-N	0	0	498.557	3.743	50	30		JHEARN
CCOC(=O)c1ccc(NC(=NC(=O)c2cc(OC)c(OC)c(OC)c2)NCc2ccncc2)cc1	ZINC000035481041	521479511	/nfs/dbraw/zinc/47/95/11/521479511.db2.gz	NICKFEQQRVTTHF-UHFFFAOYSA-N	0	0	492.532	3.682	50	30		JHEARN
CCN1C/C(=C\c2ccc(N3CCOCC3)cc2)C(=O)/C(=C/c2ccc(N3CCOCC3)cc2)C1	ZINC000032945440	521541180	/nfs/dbraw/zinc/54/11/80/521541180.db2.gz	KXLJHKYAPPXVLJ-FQHZWJPGSA-N	0	0	473.617	3.731	50	30		JHEARN
CCOC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)C1(C=O)c3ccccc3C2c2ccccc21	ZINC000022531761	521549252	/nfs/dbraw/zinc/54/92/52/521549252.db2.gz	VDSDYVBOSXCLEC-WUIRLBBUSA-N	0	0	451.478	3.613	50	30		JHEARN
CCCn1cc(CNC(=NC(=O)c2cccc(F)c2)Nc2ccc3c(c2)OCCO3)c(C)n1	ZINC000032973099	521650936	/nfs/dbraw/zinc/65/09/36/521650936.db2.gz	LZNZBDXVYYERAU-UHFFFAOYSA-N	0	0	451.502	3.910	50	30		JHEARN
COc1cc(C=CC(=O)OCC(=O)c2cc(C)n(C[C@H]3CCCO3)c2C)ccc1OCC#N	ZINC000009539990	521935241	/nfs/dbraw/zinc/93/52/41/521935241.db2.gz	UHQNJCKHUWBZKA-FHVRUZERSA-N	0	0	452.507	3.634	50	30		JHEARN
COc1cc(/C=C/C(=O)O[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)ccc1OCc1c(C)noc1C	ZINC000021229956	521936564	/nfs/dbraw/zinc/93/65/64/521936564.db2.gz	QITFGSFXWOIAFY-YLEPIKALSA-N	0	0	469.538	3.878	50	30		JHEARN
COCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(Cl)cc1Cl	ZINC000003646332	522055409	/nfs/dbraw/zinc/05/54/09/522055409.db2.gz	RPSBFFVGMBOZLP-INIZCTEOSA-N	0	0	470.312	3.655	50	30		JHEARN
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2Cc2ccncc2)cc1	ZINC000016730951	522161806	/nfs/dbraw/zinc/16/18/06/522161806.db2.gz	NTZQOAUCWPBPRY-HSZRJFAPSA-N	0	0	488.496	3.664	50	30		JHEARN
COc1cc(NC(=O)Cc2cccs2)c(C(=O)OCC(=O)N(C)C2(C#N)CCCCC2)cc1OC	ZINC000011158785	522672494	/nfs/dbraw/zinc/67/24/94/522672494.db2.gz	IPFWOHAPCKSDJO-UHFFFAOYSA-N	0	0	499.589	3.788	50	30		JHEARN
COc1cc(OC)cc(-n2c(SCC#N)nc3cc(C(=O)NC4CCCC4)ccc3c2=O)c1	ZINC000033077847	522841597	/nfs/dbraw/zinc/84/15/97/522841597.db2.gz	VOYJOHQPVVISKY-UHFFFAOYSA-N	0	0	464.547	3.691	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1	ZINC000036053457	522885788	/nfs/dbraw/zinc/88/57/88/522885788.db2.gz	JKBLWFSUMNMWEU-PTUXOGIPSA-N	0	0	461.514	3.629	50	30		JHEARN
COc1cc([C@@H]2CC(=O)N(N(C)C)C3=C2C(=O)C[C@H](c2ccccc2)C3)cc(OC)c1OC	ZINC000012413956	522923653	/nfs/dbraw/zinc/92/36/53/522923653.db2.gz	YIRNZKZQBKRVBX-MJGOQNOKSA-N	0	0	450.535	3.906	50	30		JHEARN
COc1cc2c(cc1OC)C(=CC(=O)c1ccc(S(=O)(=O)N3CCCCCC3)cc1)NCC2	ZINC000009129268	523019936	/nfs/dbraw/zinc/01/99/36/523019936.db2.gz	PDDMADQGRQNHCA-XLNRJJMWSA-N	0	0	470.591	3.638	50	30		JHEARN
COc1ccc(-c2csc(C3=C(N)N(c4ccc(NC(C)=O)cc4)CC3=O)n2)cc1OC	ZINC000009423795	523162098	/nfs/dbraw/zinc/16/20/98/523162098.db2.gz	GORCJMUMCJJCOI-UHFFFAOYSA-N	0	0	450.520	3.502	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(I)cc1	ZINC000009178492	523276453	/nfs/dbraw/zinc/27/64/53/523276453.db2.gz	BDQBJBMMILIWBQ-KRWDZBQOSA-N	0	0	481.286	3.807	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cccc(OC)c1OC	ZINC000009293031	523280088	/nfs/dbraw/zinc/28/00/88/523280088.db2.gz	IWTMACXJXDANMK-OAQYLSRUSA-N	0	0	455.507	3.636	50	30		JHEARN
COc1ccc(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)cc1COc1ccccc1C(N)=O	ZINC000020258656	523444361	/nfs/dbraw/zinc/44/43/61/523444361.db2.gz	UCTWWFBIXRVBEE-LQKURTRISA-N	0	0	489.553	3.839	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1	ZINC000006136552	523563629	/nfs/dbraw/zinc/56/36/29/523563629.db2.gz	HLJUAHMALFPRMI-HSZRJFAPSA-N	0	0	460.486	3.886	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(OC)c(OC)c2)cc1OC	ZINC000004326298	523566385	/nfs/dbraw/zinc/56/63/85/523566385.db2.gz	QBWPSXXVRKYFHE-JOCHJYFZSA-N	0	0	480.473	3.800	50	30		JHEARN
COCCN(CC(=O)N(Cc1ccco1)Cc1ccc2c(c1)OCO2)C(=O)Nc1cccc(C#N)c1	ZINC000016653197	523643625	/nfs/dbraw/zinc/64/36/25/523643625.db2.gz	WEXWEICDNPUCSF-UHFFFAOYSA-N	0	0	490.516	3.589	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1cc(OC)c(OC)cc1OC	ZINC000012385024	523665743	/nfs/dbraw/zinc/66/57/43/523665743.db2.gz	CZCUVSPPQRPLMT-PWJBXEHMSA-N	0	0	452.507	3.943	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(N(C)C)cc1	ZINC000020363534	523667720	/nfs/dbraw/zinc/66/77/20/523667720.db2.gz	SWOQGWSKBZGDIY-XFEVJDRUSA-N	0	0	466.578	3.851	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1cccc(O)c1	ZINC000012319994	523667789	/nfs/dbraw/zinc/66/77/89/523667789.db2.gz	ILGMGWYBJLCLAI-XDCJIHQESA-N	0	0	453.535	3.881	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1cccc(Br)c1	ZINC000009086064	523792304	/nfs/dbraw/zinc/79/23/04/523792304.db2.gz	ZMRFCGOOUWPQRW-IBGZPJMESA-N	0	0	460.324	3.991	50	30		JHEARN
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)c([N+](=O)[O-])c1	ZINC000034852431	524008429	/nfs/dbraw/zinc/00/84/29/524008429.db2.gz	ASZVMJSYURIZMD-QWUQOBSTSA-N	0	0	470.522	3.858	50	30		JHEARN
CN1c2ccccc2C(C)(C)/C1=C/C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1	ZINC000032744892	524034343	/nfs/dbraw/zinc/03/43/43/524034343.db2.gz	PGSPZFSZDAVBOJ-KQWNVCNZSA-N	0	0	468.575	3.509	50	30		JHEARN
COc1cccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	ZINC000012382757	524112723	/nfs/dbraw/zinc/11/27/23/524112723.db2.gz	HKKBLOFOOVAELE-RUZDIDTESA-N	0	0	494.588	3.783	50	30		JHEARN
Cc1ccc(CN2c3ccccc3C(=O)C(=CNCc3ccc4c(c3)OCO4)S2(=O)=O)cc1	ZINC000020558840	524484731	/nfs/dbraw/zinc/48/47/31/524484731.db2.gz	MXTQKYIYLVHLBV-ZVHZXABRSA-N	0	0	462.527	3.888	50	30		JHEARN
Cc1ccc(N(CCC#N)C(=O)COC(=O)CSCC(=O)Nc2ccc(C)cc2C)cc1	ZINC000012264409	524896348	/nfs/dbraw/zinc/89/63/48/524896348.db2.gz	JBVJRQQXMQBBNY-UHFFFAOYSA-N	0	0	453.564	3.774	50	30		JHEARN
COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cc(OC)c(OC)c(OC)c2)c1	ZINC000009560085	524911785	/nfs/dbraw/zinc/91/17/85/524911785.db2.gz	DAQXYBUOSPNISM-KDOFPFPSSA-N	0	0	467.518	3.734	50	30		JHEARN
COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3cc(OC)c(OC)c(OC)c3)C2)cc1OC	ZINC000020086030	525232653	/nfs/dbraw/zinc/23/26/53/525232653.db2.gz	RBMYSIYUXWXLAY-IZHWHUGBSA-N	0	0	492.532	3.737	50	30		JHEARN
COc1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccco2)cc1OC	ZINC000009087796	525389645	/nfs/dbraw/zinc/38/96/45/525389645.db2.gz	RETJHALKTVDBMZ-NRFANRHFSA-N	0	0	464.430	3.984	50	30		JHEARN
COc1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCn2ccnc2)cc1	ZINC000009041162	525392620	/nfs/dbraw/zinc/39/26/20/525392620.db2.gz	DASJNMYNMDYRMG-IBGZPJMESA-N	0	0	452.536	3.634	50	30		JHEARN
COc1ccc([C@H]2CC(=O)N(Nc3cc(=O)[nH]nc3-c3ccccc3)C3=C2C(=O)CCC3)cc1	ZINC000012420589	525403110	/nfs/dbraw/zinc/40/31/10/525403110.db2.gz	UKSCBFYGPMEGAM-LJQANCHMSA-N	0	0	456.502	3.796	50	30		JHEARN
COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CSc2nc(N)c(C#N)cc2C#N)cc1	ZINC000016097348	525406134	/nfs/dbraw/zinc/40/61/34/525406134.db2.gz	URYYUWZDDZNUKH-JOCHJYFZSA-N	0	0	468.542	3.886	50	30		JHEARN
C[C@@H]1C[C@]2(CC(C)(C)C1)NC(=O)N(CC(=O)Nc1nnc(SCc3ccc(C#N)cc3)s1)C2=O	ZINC000016694403	525513944	/nfs/dbraw/zinc/51/39/44/525513944.db2.gz	UXPFZIRHJFEKEJ-LFVRLGFBSA-N	0	0	498.634	3.777	50	30		JHEARN
Cc1c(C)n(Cc2ccc(F)cc2)c(NC(=O)COC(=O)[C@@H]2CCCN2C(=O)c2ccco2)c1C#N	ZINC000024423569	525685582	/nfs/dbraw/zinc/68/55/82/525685582.db2.gz	AQIPOCGXQCMLNL-NRFANRHFSA-N	0	0	492.507	3.544	50	30		JHEARN
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(OC)c2OC)c1	ZINC000085945444	525783475	/nfs/dbraw/zinc/78/34/75/525783475.db2.gz	UPQHQPGDOCHKLG-QFIPXVFZSA-N	0	0	477.517	3.578	50	30		JHEARN
Cc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000009301948	525784990	/nfs/dbraw/zinc/78/49/90/525784990.db2.gz	DXXZXWINFQMYBQ-HOGKFDNTSA-N	0	0	454.954	3.792	50	30		JHEARN
C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	ZINC000028962892	526162127	/nfs/dbraw/zinc/16/21/27/526162127.db2.gz	YWAHWXBQLHDIDS-HNNXBMFYSA-N	0	0	491.495	3.695	50	30		JHEARN
Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(N(C)C)cc2)c1	ZINC000015228458	526257803	/nfs/dbraw/zinc/25/78/03/526257803.db2.gz	OQGLZMBGEMOBBH-RUZDIDTESA-N	0	0	477.605	3.670	50	30		JHEARN
N#CCn1c(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2scc(-c3ccccc3)c2c1=O	ZINC000022793405	526487814	/nfs/dbraw/zinc/48/78/14/526487814.db2.gz	PKFPJKKJPPZGPT-UHFFFAOYSA-N	0	0	499.596	3.695	50	30		JHEARN
O=C(CN1CCC(Cc2ccccc2)CC1)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1	ZINC000016474657	526727833	/nfs/dbraw/zinc/72/78/33/526727833.db2.gz	MFBVYRMNQNMANJ-UHFFFAOYSA-N	0	0	482.650	3.831	50	30		JHEARN
N#Cc1nc(/C=C/c2ccc(F)cc2)oc1N1CCN(C(=O)COc2ccccc2F)CC1	ZINC000021799792	526786513	/nfs/dbraw/zinc/78/65/13/526786513.db2.gz	KCNKXGVJVWSPLK-JXMROGBWSA-N	0	0	450.445	3.722	50	30		JHEARN
N=C(NN=Cc1ccc(-c2ccc(C(=O)OCc3ccccc3Cl)cc2)o1)c1nonc1N	ZINC000009850967	526806162	/nfs/dbraw/zinc/80/61/62/526806162.db2.gz	VABGESIUXUGWAF-KBKYJPHKSA-N	0	0	464.869	3.662	50	30		JHEARN
Cc1nc(N2CCN(CC(=O)Nc3ccc(Cl)cc3)CC2)c(C#N)c2c1COC(C)(C)C2	ZINC000013608225	526969861	/nfs/dbraw/zinc/96/98/61/526969861.db2.gz	PGRBADSODGCSND-UHFFFAOYSA-N	0	0	453.974	3.527	50	30		JHEARN
Cc1nc2c(C)cccn2c1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(Cl)cc1	ZINC000009333913	527092645	/nfs/dbraw/zinc/09/26/45/527092645.db2.gz	WDJPGTJMENHYAR-HXUWFJFHSA-N	0	0	452.942	3.744	50	30		JHEARN
Cn1c2ccccc2nc1[C@@H](C#N)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1	ZINC000009546046	527117344	/nfs/dbraw/zinc/11/73/44/527117344.db2.gz	VKADJJJZCAWQPH-FQEVSTJZSA-N	0	0	456.527	3.815	50	30		JHEARN
Nc1c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc2n1/N=C/c1ccccn1	ZINC000002211954	527436865	/nfs/dbraw/zinc/43/68/65/527436865.db2.gz	YUCDPCPTHPFCIN-LGJNPRDNSA-N	0	0	462.922	3.930	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccn1)c1ccc(Br)cc1	ZINC000009438824	527672597	/nfs/dbraw/zinc/67/25/97/527672597.db2.gz	AJEPUUPXHCADOR-LJQANCHMSA-N	0	0	467.323	3.709	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccnc2)cc1Cl	ZINC000096299843	535696794	/nfs/dbraw/zinc/69/67/94/535696794.db2.gz	BIPLMZBYWXURBX-OAQYLSRUSA-N	0	0	466.925	3.999	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(OC)cc1OC	ZINC000102558288	536855139	/nfs/dbraw/zinc/85/51/39/536855139.db2.gz	RHWLAMBDBRBRSN-MOBKVPTQSA-N	0	0	455.507	3.559	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(OC)c(OC)c3)[C@@H]2c2cccnc2)cc1	ZINC000000626705	553714692	/nfs/dbraw/zinc/71/46/92/553714692.db2.gz	JWLVXPVGJOIITF-XMMPIXPASA-N	0	0	474.513	3.928	50	30		JHEARN
CCOC(=O)C1=C(NC(=O)c2ccc(OC)cc2)S/C(=C/c2ccc(OC)c(OC)c2)C1=O	ZINC000000686502	553756505	/nfs/dbraw/zinc/75/65/05/553756505.db2.gz	OQBYJTRPOKPORH-CPNJWEJPSA-N	0	0	469.515	3.574	50	30		JHEARN
CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1OC	ZINC000000702689	553761321	/nfs/dbraw/zinc/76/13/21/553761321.db2.gz	AKKCHXHQMSANAZ-GCJKJVERSA-N	0	0	455.482	3.990	50	30		JHEARN
O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccs1	ZINC000000703000	553762069	/nfs/dbraw/zinc/76/20/69/553762069.db2.gz	YWGISLBSIFWGDS-OAQYLSRUSA-N	0	0	452.532	3.795	50	30		JHEARN
O=C1Nc2ccccc2/C1=N/N=C1\S/C(=C2\C(=O)Nc3ccccc32)C(=O)N1c1ccc(O)cc1	ZINC000001014126	553899710	/nfs/dbraw/zinc/89/97/10/553899710.db2.gz	CBVMNYANZZJBKC-OTZZRDKWSA-N	0	0	481.493	3.548	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1[C@@H](CO)NC(=O)c1ccccc1	ZINC000001050438	553901375	/nfs/dbraw/zinc/90/13/75/553901375.db2.gz	WWRZENARHSROEM-LJQANCHMSA-N	0	0	485.997	3.620	50	30		JHEARN
COc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC	ZINC000001155112	553918762	/nfs/dbraw/zinc/91/87/62/553918762.db2.gz	INAYBDSFLZMXIR-FQEVSTJZSA-N	0	0	483.546	3.639	50	30		JHEARN
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(F)cc2)cc1	ZINC000001220722	553934117	/nfs/dbraw/zinc/93/41/17/553934117.db2.gz	GEQUFOBRECNLLC-OAQYLSRUSA-N	0	0	466.490	3.564	50	30		JHEARN
COc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3cccc(O)c3)c3nc4ccccc4nc32)cc1	ZINC000001279705	553939800	/nfs/dbraw/zinc/93/98/00/553939800.db2.gz	BLXHABAOSYAEFR-VULFUBBASA-N	0	0	473.514	3.596	50	30		JHEARN
COc1ccc(C=NNC2=NC(=O)C[C@@H](C(=O)Nc3ccc(Cl)c(Cl)c3)S2)cc1	ZINC000001293860	553940696	/nfs/dbraw/zinc/94/06/96/553940696.db2.gz	WPQDNEZMTXIIJO-CPHRPENTSA-N	0	0	451.335	3.952	50	30		JHEARN
C=CCN1C(C(=O)c2ccccc2)=C(NC(=O)c2ccccc2OC)c2ccccc2S1(=O)=O	ZINC000001410069	553966881	/nfs/dbraw/zinc/96/68/81/553966881.db2.gz	IRBARZLDQQFEQH-UHFFFAOYSA-N	0	0	474.538	3.867	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cc(OC)ccc2OC)cc1	ZINC000001454588	553974451	/nfs/dbraw/zinc/97/44/51/553974451.db2.gz	ZVXAQJZNHCCMSW-OAQYLSRUSA-N	0	0	450.447	3.792	50	30		JHEARN
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1[N+](=O)[O-]	ZINC000001461118	553975292	/nfs/dbraw/zinc/97/52/92/553975292.db2.gz	YKUNGWPTQJSVOV-GEDLKBKPSA-N	0	0	456.495	3.550	50	30		JHEARN
Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1/N=C/c1cccc([N+](=O)[O-])c1	ZINC000001838081	553993869	/nfs/dbraw/zinc/99/38/69/553993869.db2.gz	HGDHAEIFORGIMF-AFUMVMLFSA-N	0	0	472.486	3.790	50	30		JHEARN
C#CCOc1cc(Br)c(/C=C2\SC(=O)N([C@@H](C)C(=O)OCC)C2=O)cc1OCC	ZINC000002099112	554042005	/nfs/dbraw/zinc/04/20/05/554042005.db2.gz	LGQYWURRYMLYSU-NJPLLEPOSA-N	0	0	482.352	3.848	50	30		JHEARN
CCOc1cc(/C=N/N2CC(=O)N3[C@@H](Cc4c5ccccc5[nH]c4[C@@H]3c3ccccc3)C2=O)ccc1O	ZINC000002105459	554046111	/nfs/dbraw/zinc/04/61/11/554046111.db2.gz	DDOJRJASLCAMJH-XPNHFNDASA-N	0	0	494.551	3.991	50	30	biogenic	JHEARN
CCOC(=O)[C@](Nc1sc2c(c1C#N)CCCC2)(NS(=O)(=O)c1ccccc1)C(F)(F)F	ZINC000002270500	554126894	/nfs/dbraw/zinc/12/68/94/554126894.db2.gz	VWDMSLUJCCPCRE-IBGZPJMESA-N	0	0	487.525	3.711	50	30	biogenic	JHEARN
C=CCn1c(SCC(=O)Nc2cc(NC(C)=O)ccc2OC)nc2sc(C)c(C)c2c1=O	ZINC000002378144	554174793	/nfs/dbraw/zinc/17/47/93/554174793.db2.gz	XFQCBZMWDAEPEA-UHFFFAOYSA-N	0	0	472.592	3.959	50	30		JHEARN
COc1ccc(/C=N/n2c(N)c(C(=O)NC3CCCC3)c3nc4ccccc4nc32)cc1OC	ZINC000002397895	554183885	/nfs/dbraw/zinc/18/38/85/554183885.db2.gz	RHBVJGLGSBNOAV-MZJWZYIUSA-N	0	0	458.522	3.739	50	30		JHEARN
Nc1c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc2n1/N=C/c1ccc(O)c(O)c1	ZINC000002403139	554186889	/nfs/dbraw/zinc/18/68/89/554186889.db2.gz	LAJNBPJSTYDHQO-RPPGKUMJSA-N	0	0	493.932	3.946	50	30		JHEARN
COc1ccccc1C(=O)N[C@@]1(C(F)(F)F)C(=O)N(CC(C)C)C2=C1C(=O)CC(C)(C)C2	ZINC000002405166	554188031	/nfs/dbraw/zinc/18/80/31/554188031.db2.gz	RHJZLSLEVACLJK-JOCHJYFZSA-N	0	0	452.473	3.868	50	30		JHEARN
N#CCN1C(C(=O)c2ccccc2)=C(OC(=O)Cc2ccccc2)c2ccccc2S1(=O)=O	ZINC000002479232	554225746	/nfs/dbraw/zinc/22/57/46/554225746.db2.gz	QFEPDBGWDNBGQW-UHFFFAOYSA-N	0	0	458.495	3.552	50	30		JHEARN
C=CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(OCC)cc1)=C(O)C(=O)N2C[C@@H]1CCCO1	ZINC000002489181	554227048	/nfs/dbraw/zinc/22/70/48/554227048.db2.gz	QPWLPRDJRLGHQO-WTYVLRPYSA-N	0	0	488.540	3.529	50	30		JHEARN
CCNC(=S)N/N=C/c1cc(Br)ccc1OC(=O)c1ccc(OCC)cc1	ZINC000002542920	554234119	/nfs/dbraw/zinc/23/41/19/554234119.db2.gz	BMSGEVFJIRXNSR-WSDLNYQXSA-N	0	0	450.358	3.885	50	30		JHEARN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC(C)=O)c(OC)c1	ZINC000002758173	554329931	/nfs/dbraw/zinc/32/99/31/554329931.db2.gz	HNJCYLGEDGSASC-JOCHJYFZSA-N	0	0	459.564	3.885	50	30		JHEARN
COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)cc1OC	ZINC000002776563	554339774	/nfs/dbraw/zinc/33/97/74/554339774.db2.gz	SGJUVMAQSKDRFV-JOCHJYFZSA-N	0	0	459.539	3.506	50	30		JHEARN
COc1ccc(Br)cc1[C@@H]1C(C(=O)N2CCOCC2)=C(C)NC2=C1C(=O)CC(C)(C)C2	ZINC000002827142	554366746	/nfs/dbraw/zinc/36/67/46/554366746.db2.gz	FZNSSGAPWFCKOI-OAQYLSRUSA-N	0	0	489.410	3.921	50	30		JHEARN
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1	ZINC000002837656	554370934	/nfs/dbraw/zinc/37/09/34/554370934.db2.gz	LVUVGIHNKLJDHO-UHFFFAOYSA-N	0	0	481.549	3.884	50	30		JHEARN
COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)c(O)c(OC)c1	ZINC000002896333	554409794	/nfs/dbraw/zinc/40/97/94/554409794.db2.gz	RECXDORKIUWIEZ-IBGZPJMESA-N	0	0	494.382	3.957	50	30		JHEARN
C=CCn1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	ZINC000002997287	554421948	/nfs/dbraw/zinc/42/19/48/554421948.db2.gz	RJHIGQMYPMJXSO-ZDQFFALBSA-N	0	0	483.593	3.939	50	30		JHEARN
CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@@H]1c1ccc(OCC)cc1	ZINC000006155989	554513014	/nfs/dbraw/zinc/51/30/14/554513014.db2.gz	APWCQYHXHRJKKH-GGAORHGYSA-N	0	0	457.548	3.776	50	30		JHEARN
CC(C)(C)c1ccc(OCC(=O)ONC(=N)c2ccc(I)cc2)cc1	ZINC000006212720	554520142	/nfs/dbraw/zinc/52/01/42/554520142.db2.gz	ZGJYITWQPRMMNA-UHFFFAOYSA-N	0	0	452.292	3.831	50	30		JHEARN
CCSC1=N/C(=C\c2cc(I)c(OC(C)=O)c(OC)c2)C(=O)S1	ZINC000006271255	554523848	/nfs/dbraw/zinc/52/38/48/554523848.db2.gz	RGRRFZOJBOOUEC-WDZFZDKYSA-N	0	0	463.318	3.949	50	30		JHEARN
CCOC(=O)c1ccc(/N=C2/S[C@@H](C(=O)Nc3ccc(OCC)cc3)CC(=O)N2C)cc1	ZINC000006601190	554555899	/nfs/dbraw/zinc/55/58/99/554555899.db2.gz	PJWCAOPTSGIQSV-ZSMQMEODSA-N	0	0	455.536	3.852	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(OC)c(OC)c1	ZINC000008383901	554567413	/nfs/dbraw/zinc/56/74/13/554567413.db2.gz	HJALDDSWYLIOHX-CMJOXMDJSA-N	0	0	467.518	3.642	50	30		JHEARN
C=CCc1cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc(OC)c1O	ZINC000008395998	554570706	/nfs/dbraw/zinc/57/07/06/554570706.db2.gz	QWSJGKZTQFYDTB-CJLVFECKSA-N	0	0	493.585	3.514	50	30		JHEARN
Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)Nc3cccc(C#N)c3)CC2)c1C	ZINC000008775483	554673936	/nfs/dbraw/zinc/67/39/36/554673936.db2.gz	VUPYPPGAFRMCSS-FQEVSTJZSA-N	0	0	497.617	3.763	50	30		JHEARN
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1	ZINC000008779205	554676209	/nfs/dbraw/zinc/67/62/09/554676209.db2.gz	QCVYIQYSWYIUTQ-DEOSSOPVSA-N	0	0	482.552	3.914	50	30		JHEARN
Cc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)o1	ZINC000008779216	554676253	/nfs/dbraw/zinc/67/62/53/554676253.db2.gz	SYLYWIUNQCOISN-QHCPKHFHSA-N	0	0	468.550	3.676	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000008779517	554676748	/nfs/dbraw/zinc/67/67/48/554676748.db2.gz	WBGRCKWDSDRLAU-JOCHJYFZSA-N	0	0	470.953	3.649	50	30		JHEARN
CCCCCNC(=O)c1c(N)n(/N=C/c2cc(OC)c(OC)c(OC)c2)c2nc3ccccc3nc21	ZINC000008836178	554735879	/nfs/dbraw/zinc/73/58/79/554735879.db2.gz	PUNUGPQMRWRGLL-WKULSOCRSA-N	0	0	490.564	3.995	50	30		JHEARN
C=CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000008859711	554756393	/nfs/dbraw/zinc/75/63/93/554756393.db2.gz	HKJMKBWNBVSPPY-XMMPIXPASA-N	0	0	462.546	3.552	50	30		JHEARN
CCCOc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	ZINC000008899103	554789787	/nfs/dbraw/zinc/78/97/87/554789787.db2.gz	LUIBOIMLDRLYMC-NXLSWJSLSA-N	0	0	464.562	3.619	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC	ZINC000008905011	554799344	/nfs/dbraw/zinc/79/93/44/554799344.db2.gz	FHKZWKNDEKCPIG-HSZRJFAPSA-N	0	0	461.518	3.959	50	30		JHEARN
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)c(C)c1	ZINC000008926720	554824087	/nfs/dbraw/zinc/82/40/87/554824087.db2.gz	FHWFKKZYPFUSRJ-RUZDIDTESA-N	0	0	493.604	3.870	50	30		JHEARN
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000008934676	554829399	/nfs/dbraw/zinc/82/93/99/554829399.db2.gz	DTAMGGCQADFAQV-QHCPKHFHSA-N	0	0	482.964	3.815	50	30		JHEARN
CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@@H](c2ccc(C#N)cc2)NC(=S)N1C[C@@H]1CCCO1	ZINC000009124910	554916539	/nfs/dbraw/zinc/91/65/39/554916539.db2.gz	HBLHJPAPDPAIJA-RBBKRZOGSA-N	0	0	477.546	3.789	50	30		JHEARN
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(F)cc1)C2=O	ZINC000009165837	554951098	/nfs/dbraw/zinc/95/10/98/554951098.db2.gz	CMVWRMFRHIBQSM-UHFFFAOYSA-N	0	0	493.472	3.675	50	30		JHEARN
C[C@@H]1CCc2c(C#N)c(NC(=O)c3cc(S(=O)(=O)N(C)C)ccc3N3CCCC3)sc2C1	ZINC000009218010	554986838	/nfs/dbraw/zinc/98/68/38/554986838.db2.gz	XIGRMXXWYNPMJU-OAHLLOKOSA-N	0	0	472.636	3.847	50	30		JHEARN
Cc1occc1-c1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@H]2CCCO2)n1C	ZINC000009257476	555033460	/nfs/dbraw/zinc/03/34/60/555033460.db2.gz	OBNCYPXICPORCL-MRXNPFEDSA-N	0	0	454.556	3.583	50	30		JHEARN
N#C/C(C(=O)Nc1ccc(F)cc1)=c1\s/c(=C/C=C/c2ccccc2)c(=O)n1-c1ccccc1	ZINC000009291939	555066870	/nfs/dbraw/zinc/06/68/70/555066870.db2.gz	JOXDRRPJGQJCOF-MWGYHVKLSA-N	0	0	467.525	3.845	50	30		JHEARN
C[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1C	ZINC000009305035	555078173	/nfs/dbraw/zinc/07/81/73/555078173.db2.gz	MJNXOPJEXIDUQC-CQSZACIVSA-N	0	0	480.619	3.849	50	30		JHEARN
COc1ccc(-c2nc(SCC(=O)Nc3c(C#N)c(C)c(C)n3C[C@@H]3CCCO3)n[nH]2)cc1	ZINC000009336659	555104413	/nfs/dbraw/zinc/10/44/13/555104413.db2.gz	OKMJCLFIUOQHAE-SFHVURJKSA-N	0	0	466.567	3.680	50	30		JHEARN
Cc1ccc(NC(=O)/C(C#N)=c2/s/c(=C/c3ccccc3)c(=O)n2-c2ccccc2)cc1C	ZINC000009345860	555112217	/nfs/dbraw/zinc/11/22/17/555112217.db2.gz	NZJFRGBIDRWXGK-SVOCCOSCSA-N	0	0	451.551	3.658	50	30		JHEARN
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CCCC4)cc2)C[C@H](C)O1	ZINC000009443885	555216452	/nfs/dbraw/zinc/21/64/52/555216452.db2.gz	CIUBUPYLUSXTCY-GJZGRUSLSA-N	0	0	459.593	3.549	50	30		JHEARN
C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3cc(Cl)ccc3C#N)cc2)C1	ZINC000013141891	555340111	/nfs/dbraw/zinc/34/01/11/555340111.db2.gz	DSEMXHQZOZUQJN-IYBDPMFKSA-N	0	0	489.981	3.674	50	30		JHEARN
N#Cc1ccccc1Sc1ccccc1C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1	ZINC000013150059	555354677	/nfs/dbraw/zinc/35/46/77/555354677.db2.gz	RZYQYJLHTCMTBE-UHFFFAOYSA-N	0	0	469.613	3.918	50	30		JHEARN
C=CCNC(=O)C1CCN(C(=O)c2cccc(NS(=O)(=O)c3ccc4c(c3)CCCC4)c2)CC1	ZINC000013357129	555383721	/nfs/dbraw/zinc/38/37/21/555383721.db2.gz	GVMFGTVKOSUWJE-UHFFFAOYSA-N	0	0	481.618	3.521	50	30		JHEARN
N#Cc1cccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cccc3cccnc32)c1	ZINC000009721517	555453582	/nfs/dbraw/zinc/45/35/82/555453582.db2.gz	HMZIXSDJSQJELT-QFIPXVFZSA-N	0	0	456.527	3.635	50	30		JHEARN
CCOC(=O)c1ccc(N2C(=O)C[C@H](SC(=NC#N)Nc3ccccc3Cl)C2=O)cc1	ZINC000013574673	555513055	/nfs/dbraw/zinc/51/30/55/555513055.db2.gz	NOSSLBBHFPGSMI-KRWDZBQOSA-N	0	0	456.911	3.831	50	30		JHEARN
Cc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2C)c1	ZINC000009805552	555517466	/nfs/dbraw/zinc/51/74/66/555517466.db2.gz	QCLUCVZDGWXXIB-UHFFFAOYSA-N	0	0	480.619	3.596	50	30		JHEARN
CC(C)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000019883433	555528049	/nfs/dbraw/zinc/52/80/49/555528049.db2.gz	FEKFKFUCTUFAMO-QHCPKHFHSA-N	0	0	452.526	3.860	50	30		JHEARN
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(Cl)c2)c1	ZINC000013618956	555537623	/nfs/dbraw/zinc/53/76/23/555537623.db2.gz	HNEKAAODVIQWLH-QFIPXVFZSA-N	0	0	470.953	3.649	50	30		JHEARN
CN1CCc2c(C#N)c(SCC(=O)Nc3ccc(Cl)cc3Cl)nc(N3CCOCC3)c2C1	ZINC000013655217	555555024	/nfs/dbraw/zinc/55/50/24/555555024.db2.gz	QOEZFGNLWPGBMB-UHFFFAOYSA-N	0	0	492.432	3.815	50	30		JHEARN
COc1ccc(OC)c([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCn2ccnc2)c1	ZINC000013725680	555600283	/nfs/dbraw/zinc/60/02/83/555600283.db2.gz	BACPIUWQNZHVBR-HXUWFJFHSA-N	0	0	482.562	3.642	50	30		JHEARN
C[C@@H]1CN(c2oc(/C=C3/SC(=S)N(Cc4ccc(F)cc4)C3=O)nc2C#N)C[C@H](C)O1	ZINC000013769017	555613823	/nfs/dbraw/zinc/61/38/23/555613823.db2.gz	GHQKOPJQEGSZAA-IDNOPSOWSA-N	0	0	458.540	3.700	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=c2s/c(=C\C=C\c3ccccc3)c(=O)n2[C@@H]1c1ccc(OC)cc1	ZINC000013774687	555615523	/nfs/dbraw/zinc/61/55/23/555615523.db2.gz	KZCOHFIAISUGPW-SVTVFQTJSA-N	0	0	472.566	3.638	50	30		JHEARN
C#CCN1c2ccc(Br)cc2[C@@](O)(CC(=O)c2ccc(Br)cc2)C1=O	ZINC000013898036	555644934	/nfs/dbraw/zinc/64/49/34/555644934.db2.gz	NZOGZTJIRJYUSA-IBGZPJMESA-N	0	0	463.125	3.652	50	30		JHEARN
COc1c2occc2c(OC)c(/C(C[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)=N\[O-])c1O	ZINC000020111736	555649063	/nfs/dbraw/zinc/64/90/63/555649063.db2.gz	FVGCOMCGDAVTNK-XFRWHIHTSA-N	0	0	470.478	3.691	50	30	biogenic	JHEARN
Cc1cccc(CN2c3ccccc3C(=O)C(=CNCc3ccc4c(c3)OCO4)S2(=O)=O)c1	ZINC000020132877	555657365	/nfs/dbraw/zinc/65/73/65/555657365.db2.gz	KDQSQJRGUSBUSM-ZVHZXABRSA-N	0	0	462.527	3.888	50	30		JHEARN
COc1ccc(NS(=O)(=O)c2cccc(C(=O)OCCOc3ccc(C#N)cc3)c2)cc1	ZINC000014076300	555680170	/nfs/dbraw/zinc/68/01/70/555680170.db2.gz	OYHHNGJAHGHBCM-UHFFFAOYSA-N	0	0	452.488	3.603	50	30		JHEARN
CCOc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)ccc1O	ZINC000020175772	555681883	/nfs/dbraw/zinc/68/18/83/555681883.db2.gz	KLLYSJBNQHOMOE-NNIZRDCOSA-N	0	0	483.561	3.890	50	30		JHEARN
CCCOc1cccc([C@@H]2C(C(=O)C=Cc3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)c1	ZINC000020218927	555712740	/nfs/dbraw/zinc/71/27/40/555712740.db2.gz	FDGRPXXWSUXYME-YHZGQTRVSA-N	0	0	480.561	3.769	50	30		JHEARN
CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	ZINC000020229861	555720291	/nfs/dbraw/zinc/72/02/91/555720291.db2.gz	JMWQVQFXTZBHTF-RUZDIDTESA-N	0	0	494.588	3.785	50	30		JHEARN
CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000020233297	555724246	/nfs/dbraw/zinc/72/42/46/555724246.db2.gz	CQUCJIYOHGWOOZ-VWLOTQADSA-N	0	0	494.588	3.785	50	30		JHEARN
Cc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)c(F)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000020308649	555765056	/nfs/dbraw/zinc/76/50/56/555765056.db2.gz	UJCIHGBNTYAHGA-XMMPIXPASA-N	0	0	482.552	3.832	50	30		JHEARN
CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2[O-])[C@@H]1c1ccc(F)cc1	ZINC000020310273	555768373	/nfs/dbraw/zinc/76/83/73/555768373.db2.gz	DPQXQZUWOMGWOC-QFIPXVFZSA-N	0	0	456.514	3.850	50	30		JHEARN
CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2[O-])[C@@H]1c1ccccc1F	ZINC000020310284	555768450	/nfs/dbraw/zinc/76/84/50/555768450.db2.gz	XZWMOEMWXVUMGV-QFIPXVFZSA-N	0	0	456.514	3.850	50	30		JHEARN
COC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)Cn1nc(C)c(C)c(C#N)c1=O	ZINC000022068896	555869573	/nfs/dbraw/zinc/86/95/73/555869573.db2.gz	TTYHXVIDXKNUSW-UHFFFAOYSA-N	0	0	456.911	3.539	50	30		JHEARN
Cc1cc(C)cc(NC(=O)/C(C#N)=c2/s/c(=C/c3ccc(F)cc3)c(=O)n2-c2ccccc2)c1	ZINC000012273704	555947525	/nfs/dbraw/zinc/94/75/25/555947525.db2.gz	DCRBLBMBXUOHMV-AATFJMSOSA-N	0	0	469.541	3.797	50	30		JHEARN
N#Cc1c2c(sc1NC(=O)CSc1nc(=O)cc(N)n1CCc1ccccc1)CCCC2	ZINC000012376349	555963826	/nfs/dbraw/zinc/96/38/26/555963826.db2.gz	LNGSZWHVVJIALL-UHFFFAOYSA-N	0	0	465.604	3.611	50	30		JHEARN
COc1ccc(CCNc2oc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)nc2C#N)cc1	ZINC000012421163	555978470	/nfs/dbraw/zinc/97/84/70/555978470.db2.gz	ZNDHEPFPXVAHHA-UHFFFAOYSA-N	0	0	452.536	3.661	50	30		JHEARN
CN(Cc1ccccc1)S(=O)(=O)c1ccc(-c2nc(C#N)c(NC[C@@H]3CCCO3)o2)cc1	ZINC000012421326	555979202	/nfs/dbraw/zinc/97/92/02/555979202.db2.gz	CGCYMVRSWBFGHD-IBGZPJMESA-N	0	0	452.536	3.625	50	30		JHEARN
C=CCn1c(Cc2csc(NC(=O)c3ccc(OCC(F)(F)F)nc3)n2)n[nH]c1=S	ZINC000023041935	556001362	/nfs/dbraw/zinc/00/13/62/556001362.db2.gz	FGIAUHDWDJUDQD-UHFFFAOYSA-N	0	0	456.475	3.762	50	30		JHEARN
COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)c1	ZINC000015934779	556072131	/nfs/dbraw/zinc/07/21/31/556072131.db2.gz	LQLVDWVSBHPAJZ-YUNKPMOVSA-N	0	0	463.515	3.961	50	30		JHEARN
CCOC(=O)C1=C(COC(=O)c2cc(C3CC3)nc(SC)c2C#N)NC(=O)N[C@H]1c1cccs1	ZINC000012578002	556077061	/nfs/dbraw/zinc/07/70/61/556077061.db2.gz	QGXBPVARQWUYTK-IBGZPJMESA-N	0	0	498.586	3.642	50	30		JHEARN
C=CCn1c(SCC(=O)c2cc(C)n(-c3ccccc3F)c2C)nnc1[C@H]1CCS(=O)(=O)C1	ZINC000012819016	556115659	/nfs/dbraw/zinc/11/56/59/556115659.db2.gz	GHECMISMFVUZIK-KRWDZBQOSA-N	0	0	488.610	3.888	50	30		JHEARN
N#Cc1ccc(CN2CCN(C(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)c3cccs3)CC2)cc1	ZINC000024589783	556137351	/nfs/dbraw/zinc/13/73/51/556137351.db2.gz	WBJBVNCLEJIOIM-VWLOTQADSA-N	0	0	497.624	3.787	50	30		JHEARN
N#Cc1ccc(S(=O)(=O)N(C[C@H](O)COc2ccc(Br)cc2)c2ccccc2)cc1	ZINC000024990706	556170655	/nfs/dbraw/zinc/17/06/55/556170655.db2.gz	ZBYSXTXOEMQAOH-FQEVSTJZSA-N	0	0	487.375	3.956	50	30		JHEARN
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccc2F)cc1	ZINC000016996210	556199006	/nfs/dbraw/zinc/19/90/06/556199006.db2.gz	KSMGMXALTHLQGN-NRFANRHFSA-N	0	0	466.490	3.564	50	30		JHEARN
C=CCn1c(C2CCCCC2)nn(CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1=S	ZINC000025479873	556217611	/nfs/dbraw/zinc/21/76/11/556217611.db2.gz	PSBCLRQHEXZBOH-UHFFFAOYSA-N	0	0	475.684	3.920	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1sccc1C	ZINC000017193930	556237713	/nfs/dbraw/zinc/23/77/13/556237713.db2.gz	RSSMZKWVGLGUFM-ZNLUXHQJSA-N	0	0	481.570	3.999	50	30		JHEARN
Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)O[C@@H](C)C2)cc1C	ZINC000017824083	556267585	/nfs/dbraw/zinc/26/75/85/556267585.db2.gz	VMDPAZZHRVIKEL-KGVIQGDOSA-N	0	0	450.564	3.899	50	30		JHEARN
C=CCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1C	ZINC000027018841	556269917	/nfs/dbraw/zinc/26/99/17/556269917.db2.gz	JYPDNTLEUKKQID-UHFFFAOYSA-N	0	0	456.502	3.846	50	30		JHEARN
COc1cccc(NC(=O)CC2S/C(=N/S(=O)(=O)c3ccccc3)N(c3ccccc3)C2=O)c1	ZINC000018141710	556293373	/nfs/dbraw/zinc/29/33/73/556293373.db2.gz	GEMODPPJYICMKM-LRJXLTTPSA-N	0	0	495.582	3.917	50	30	aggregator	JHEARN
COc1ccc([C@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@H]3c3ccc(Cl)cc3)C2)cc1OC	ZINC000018196995	556303816	/nfs/dbraw/zinc/30/38/16/556303816.db2.gz	AQFDESNXCRDLET-SZNDQCEHSA-N	0	0	451.914	3.947	50	30		JHEARN
COc1cccc([C@@H]2C3C(=O)C[C@@H](c4cc(OC)c(OC)c(OC)c4)CC3=Nc3ncnn32)c1OC	ZINC000018198156	556304982	/nfs/dbraw/zinc/30/49/82/556304982.db2.gz	KLTOLVBKJJVGJH-LFVRLGFBSA-N	0	0	492.532	3.737	50	30		JHEARN
COc1cccc([C@H]2C3C(=O)C[C@@H](c4cc(OC)c(OC)c(OC)c4)CC3=Nc3ncnn32)c1OC	ZINC000018198158	556305012	/nfs/dbraw/zinc/30/50/12/556305012.db2.gz	KLTOLVBKJJVGJH-PSLXWICFSA-N	0	0	492.532	3.737	50	30		JHEARN
COc1ccc([C@@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@H]3c3ccccc3Cl)C2)cc1OC	ZINC000018198972	556306178	/nfs/dbraw/zinc/30/61/78/556306178.db2.gz	VHBYNTIBSVBZTO-ZSEKCTLFSA-N	0	0	451.914	3.947	50	30		JHEARN
CCOc1ccc([C@@H]2C3C(=O)C[C@@H](c4ccc(OC)c(OC)c4)CC3=Nc3nc(N)nn32)cc1	ZINC000018198986	556306197	/nfs/dbraw/zinc/30/61/97/556306197.db2.gz	DZANNHDMSMNZPV-QMHKHESXSA-N	0	0	461.522	3.692	50	30		JHEARN
COc1cc([C@@H]2C3=C(Nc4[nH]c(=O)[nH]c(=O)c42)c2ccccc2C3=O)ccc1OCc1ccccc1	ZINC000018201124	556308700	/nfs/dbraw/zinc/30/87/00/556308700.db2.gz	PNOUELMHUCTTNZ-OAQYLSRUSA-N	0	0	479.492	3.816	50	30		JHEARN
CCCCCCCCN1C(=O)/C(=C\c2c(=O)n3cc(C)ccc3nc2NCCO)SC1=S	ZINC000029747447	556356613	/nfs/dbraw/zinc/35/66/13/556356613.db2.gz	MMAWTSKFEXPWCJ-NBVRZTHBSA-N	0	0	474.652	3.969	50	30		JHEARN
N#Cc1ccc(CN2CCCN(C(=O)[C@@H]3CCCN(C(=O)c4ccccc4OC(F)F)C3)CC2)cc1	ZINC000030034766	556363028	/nfs/dbraw/zinc/36/30/28/556363028.db2.gz	SLKSLEKGSLXFEU-JOCHJYFZSA-N	0	0	496.558	3.746	50	30		JHEARN
N#Cc1cccc(COc2cccc(NC(=O)c3cnn(-c4ccc(=O)[nH]n4)c3C(F)(F)F)c2)c1	ZINC000032290781	556434361	/nfs/dbraw/zinc/43/43/61/556434361.db2.gz	WUVFMHWMWSIEAP-UHFFFAOYSA-N	0	0	480.406	3.677	50	30		JHEARN
C=CCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)N(c3nccs3)C3CCCCC3)cc2C1=O	ZINC000032869109	556517024	/nfs/dbraw/zinc/51/70/24/556517024.db2.gz	HAOVUDOAPBDVLF-OAHLLOKOSA-N	0	0	467.547	3.836	50	30		JHEARN
COC(=O)C1=C(C)N(c2ccc(C)cc2)C(=Cc2ccc(CNC(=O)C(=O)Nc3ccccc3)o2)C1=O	ZINC000008666845	562948902	/nfs/dbraw/zinc/94/89/02/562948902.db2.gz	XLPUFPDHCQKQIR-HZHRSRAPSA-N	0	0	499.523	3.720	50	30		JHEARN
Cc1ccc(C)c(NC(=O)[C@@H](c2ccccc2)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1	ZINC000035361578	563120142	/nfs/dbraw/zinc/12/01/42/563120142.db2.gz	OGIHIJCWVBFJHA-AREMUKBSSA-N	0	0	488.613	3.861	50	30		JHEARN
C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(OC)c(OC)c1	ZINC000008433251	569589620	/nfs/dbraw/zinc/58/96/20/569589620.db2.gz	WZMJZYKSWIKOOD-XMMPIXPASA-N	0	0	474.517	3.914	50	30		JHEARN
CCn1nc(C)c(CCNC(=NC(=O)c2cccc(F)c2)Nc2cccc(C(=O)OC)c2)c1C	ZINC000032973349	569604871	/nfs/dbraw/zinc/60/48/71/569604871.db2.gz	XROWTCIPAVVGFN-UHFFFAOYSA-N	0	0	465.529	3.886	50	30		JHEARN
CCn1nc(C)c(CCNC(=NC(=O)c2ccc(C#N)cc2)Nc2ccc3c(c2)OCCO3)c1C	ZINC000032973459	569604985	/nfs/dbraw/zinc/60/49/85/569604985.db2.gz	GDQJQHNZJMEVSY-UHFFFAOYSA-N	0	0	472.549	3.603	50	30		JHEARN
C[C@@H]1C[C@@H](C)CN(C2=C(NS(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)C1	ZINC000061868509	569609253	/nfs/dbraw/zinc/60/92/53/569609253.db2.gz	KSUCAOVDWMLSGP-HUUCEWRRSA-N	0	0	458.967	3.887	50	30		JHEARN
N#Cc1nc(/C=C2/SC(=S)N(Cc3ccco3)C2=O)oc1N1CCN(Cc2ccccc2)CC1	ZINC000061926947	569609414	/nfs/dbraw/zinc/60/94/14/569609414.db2.gz	KNVNVIYCICVTRP-DEDYPNTBSA-N	0	0	491.598	3.863	50	30		JHEARN
C=CCn1c2nc(-c3ccc(C)cc3)nn2c(=O)c(CC(=O)Nc2ccccc2OCC)c1C	ZINC000064813791	569632096	/nfs/dbraw/zinc/63/20/96/569632096.db2.gz	SIHQXTWKWBKCHH-UHFFFAOYSA-N	0	0	457.534	3.941	50	30		JHEARN
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)c(OC)c1	ZINC000033743116	569633227	/nfs/dbraw/zinc/63/32/27/569633227.db2.gz	YXKPYDKWPRTDEF-NUGMEJGNSA-N	0	0	471.550	3.659	50	30		JHEARN
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OCC)cc1	ZINC000033834356	569636059	/nfs/dbraw/zinc/63/60/59/569636059.db2.gz	HUYPFNZYJFMTMZ-FQQGMQMYSA-N	0	0	485.577	3.668	50	30		JHEARN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(F)c1	ZINC000033834436	569636201	/nfs/dbraw/zinc/63/62/01/569636201.db2.gz	UMCYMLNJGYUUBS-CFSSXQINSA-N	0	0	461.555	3.735	50	30		JHEARN
C=CCN1CCN(C(=O)COc2ccc3c(c2)[C@@H](c2ccccc2)N(C(=O)C(C)(C)C)CC3)CC1	ZINC000034685584	569645200	/nfs/dbraw/zinc/64/52/00/569645200.db2.gz	WBBWTLUYMGMGCU-HHHXNRCGSA-N	0	0	475.633	3.916	50	30		JHEARN
C=CCNC(=O)c1cccn(-c2ccc(NC(=O)c3ccc(Br)cc3)cc2)c1=O	ZINC000065062757	569656118	/nfs/dbraw/zinc/65/61/18/569656118.db2.gz	BGBHIWSALPCFAL-UHFFFAOYSA-N	0	0	452.308	3.768	50	30		JHEARN
Cc1ccc(-c2noc(C(=O)N3CCCCCC3)n2)cc1S(=O)(=O)Nc1ccc(C#N)cc1	ZINC000065319099	569673800	/nfs/dbraw/zinc/67/38/00/569673800.db2.gz	BAEGGAUXSGOXET-UHFFFAOYSA-N	0	0	465.535	3.734	50	30		JHEARN
Cc1cccc(-c2c3c(c4n2C(C)(C)CO[C@H]4c2ccc(C#N)cc2)n(C)c(=O)n(C)c3=O)c1	ZINC000035178745	569677432	/nfs/dbraw/zinc/67/74/32/569677432.db2.gz	JWBFAVSPPNPJRJ-DEOSSOPVSA-N	0	0	454.530	3.741	50	30		JHEARN
Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)CN1C(=O)c2ccccc2N2C(=O)CC[C@]21C	ZINC000071795556	569698550	/nfs/dbraw/zinc/69/85/50/569698550.db2.gz	GVCCTUZNRGYHGM-MHZLTWQESA-N	0	0	481.512	3.992	50	30		JHEARN
C#Cc1cccc(N(Cc2ccco2)C(=O)c2cc(S(=O)(=O)N3CCCCC3)cn2C)c1	ZINC000072240583	569701080	/nfs/dbraw/zinc/70/10/80/569701080.db2.gz	LQWAKCQKIJUVDH-UHFFFAOYSA-N	0	0	451.548	3.621	50	30		JHEARN
Cc1ccc(S(=O)(=O)OC[C@@H]2CO[C@](Cn3cncn3)(c3ccc(Cl)cc3Cl)O2)cc1	ZINC000083319134	569708740	/nfs/dbraw/zinc/70/87/40/569708740.db2.gz	USLNGHIZGCHFQQ-JXFKEZNVSA-N	0	0	484.361	3.567	50	30		JHEARN
CCCCc1nc(N2CCN(CC(=O)N(C)c3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2	ZINC000095478374	569724509	/nfs/dbraw/zinc/72/45/09/569724509.db2.gz	HILJNGZALHLXRQ-UHFFFAOYSA-N	0	0	475.637	3.932	50	30		JHEARN
C=CCn1c(=O)c2c(ncn2Cc2ccc(C(F)(F)F)cc2)n(-c2ccc(F)cc2F)c1=O	ZINC000095538934	569726450	/nfs/dbraw/zinc/72/64/50/569726450.db2.gz	PLWYQTJHAHSTBE-UHFFFAOYSA-N	0	0	462.378	3.880	50	30		JHEARN
C=CCN(CC(=O)N1CCCN(c2ccc(-c3ccc(OC)cc3)nn2)CC1)C(=O)c1ccccc1C	ZINC000095551400	569727714	/nfs/dbraw/zinc/72/77/14/569727714.db2.gz	RJDHFKDKATWINW-UHFFFAOYSA-N	0	0	499.615	3.828	50	30		JHEARN
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cc(OC)ccc2OC)c1	ZINC000096775044	569742879	/nfs/dbraw/zinc/74/28/79/569742879.db2.gz	SSYBLNBYGAMYKE-HSZRJFAPSA-N	0	0	477.517	3.578	50	30		JHEARN
N#Cc1nc(-c2ccco2)oc1N1CCN(Cc2nnc(-c3ccccc3Br)o2)CC1	ZINC000096743042	569742938	/nfs/dbraw/zinc/74/29/38/569742938.db2.gz	ORMALYNBIFASLO-UHFFFAOYSA-N	0	0	481.310	3.941	50	30		JHEARN
CCN1C(=O)/C(=C/c2ccc(OCC(=O)OC)c(OC)c2)S/C1=N/c1ccc(OC)cc1	ZINC000097466964	569745206	/nfs/dbraw/zinc/74/52/06/569745206.db2.gz	QWZQLTJNELHWFG-RLYGRLLTSA-N	0	0	456.520	3.880	50	30		JHEARN
Cc1[nH]c2ccc(OC(F)(F)Cl)cc2c1CCNC(=O)CSc1nc(N)c(C#N)cc1C#N	ZINC000098086791	569750486	/nfs/dbraw/zinc/75/04/86/569750486.db2.gz	YWJVXAZRMWOFRL-UHFFFAOYSA-N	0	0	490.923	3.816	50	30		JHEARN
O=C1CC(c2ccco2)CC(=O)C1=CN[C@@H]1CCCC[C@@H]1NC=C1C(=O)CC(c2ccco2)CC1=O	ZINC000100131526	569753393	/nfs/dbraw/zinc/75/33/93/569753393.db2.gz	NZTNHFQZVGXRPL-YFCHSCLWSA-N	0	0	490.556	3.862	50	30		JHEARN
Cc1cccc(N2/C(=N\C(=O)c3ccc(Br)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000100293409	569756979	/nfs/dbraw/zinc/75/69/79/569756979.db2.gz	HARCZTWHTBQRQI-OOADYSHXSA-N	0	0	465.394	3.673	50	30		JHEARN
CCN1C(=O)/C(=C\c2ccc(OCC(N)=O)c(Br)c2)S/C1=N/c1ccccc1	ZINC000100298806	569756981	/nfs/dbraw/zinc/75/69/81/569756981.db2.gz	HLGAZVJNUHHJOI-ZXMQTSGQSA-N	0	0	460.353	3.937	50	30		JHEARN
O=C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F	ZINC000100803779	569770474	/nfs/dbraw/zinc/77/04/74/569770474.db2.gz	YNHBNZSFNZGDQC-LLVKDONJSA-N	0	0	457.161	3.636	50	30		JHEARN
CCCCCCCn1c(N=NCc2cc(Br)ccc2OC)nc2c1c(=O)[nH]c(=O)n2C	ZINC000100857089	569772495	/nfs/dbraw/zinc/77/24/95/569772495.db2.gz	AZQJLAWOFOXZJJ-YDZHTSKRSA-N	0	0	491.390	3.611	50	30		JHEARN
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/S(=O)(=O)c1ccc(CC)cc1	ZINC000100972980	569778170	/nfs/dbraw/zinc/77/81/70/569778170.db2.gz	QMBPKYGNORHLIL-YPYXJLKGSA-N	0	0	475.567	3.592	50	30		JHEARN
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1	ZINC000100975641	569778481	/nfs/dbraw/zinc/77/84/81/569778481.db2.gz	WWUOGEQGZRGGLG-OCLJWFPGSA-N	0	0	481.958	3.683	50	30		JHEARN
CCCCc1c(C)nc2[nH]c(N(Cc3ccc(C#N)cc3)C(=O)c3ccc(F)cc3)nn2c1=O	ZINC000101878732	569806911	/nfs/dbraw/zinc/80/69/11/569806911.db2.gz	QLTCBTDTJFXNST-UHFFFAOYSA-N	0	0	458.497	3.926	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(N(CC)CC)cc1	ZINC000102009043	569808934	/nfs/dbraw/zinc/80/89/34/569808934.db2.gz	DHWPOWONYQDRSR-QPJICYPMSA-N	0	0	454.567	3.709	50	30		JHEARN
Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)ccc1OCC(C)C	ZINC000102175546	569810715	/nfs/dbraw/zinc/81/07/15/569810715.db2.gz	VETMNUJWHFURHT-IUKMQXEJSA-N	0	0	493.604	3.569	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC3CC3)N2[C@@H]1c1ccccc1OC	ZINC000102745997	569819932	/nfs/dbraw/zinc/81/99/32/569819932.db2.gz	GEHRFSJOFUFJPE-JOCHJYFZSA-N	0	0	453.564	3.916	50	30		JHEARN
CCCOc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	ZINC000102862798	569825231	/nfs/dbraw/zinc/82/52/31/569825231.db2.gz	LUIBOIMLDRLYMC-SBXHHDGASA-N	0	0	464.562	3.619	50	30		JHEARN
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2c2cc(C)on2)c1	ZINC000102869460	569825837	/nfs/dbraw/zinc/82/58/37/569825837.db2.gz	DCWQRHCFQTXJJK-HOGKFDNTSA-N	0	0	464.474	3.944	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(OCC)c(OC)c2)cc1	ZINC000102873064	569825976	/nfs/dbraw/zinc/82/59/76/569825976.db2.gz	NTUSNRMBXVFCQA-MOBKVPTQSA-N	0	0	455.507	3.561	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C	ZINC000102931846	569828680	/nfs/dbraw/zinc/82/86/80/569828680.db2.gz	ZUCYJXURIUTWGU-HOGKFDNTSA-N	0	0	459.458	3.929	50	30		JHEARN
O=C1c2ccccc2/C(=N\S(=O)(=O)c2ccc(Cl)cc2)C=C1NS(=O)(=O)c1ccccc1	ZINC000103613061	569836685	/nfs/dbraw/zinc/83/66/85/569836685.db2.gz	NZEIHZXCWCPVEP-GFMRDNFCSA-N	0	0	486.958	3.577	50	30		JHEARN
Cc1ccc(C)c(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@H](C)O[C@@H](C)C2)c1	ZINC000103927719	569839400	/nfs/dbraw/zinc/83/94/00/569839400.db2.gz	VFZBSUCPYPGXMJ-NPPFBWRTSA-N	0	0	450.564	3.899	50	30		JHEARN
COc1ccc(C)cc1NC(=NC(=O)c1ccc(C(F)(F)F)cc1)NCCN1CCOCC1	ZINC000046134915	569845012	/nfs/dbraw/zinc/84/50/12/569845012.db2.gz	ZJSNPRXZVZBUAB-UHFFFAOYSA-N	0	0	464.488	3.553	50	30		JHEARN
COC(=O)C1C(=O)[C@H](C(=O)OC)[C@@H](c2ccc(C#N)cc2)C(C#N)(C#N)[C@H]1c1ccc(C)cc1	ZINC000106340706	569854049	/nfs/dbraw/zinc/85/40/49/569854049.db2.gz	SWDNLVJVNOMMMY-BHIFYINESA-N	0	0	455.470	3.556	50	30		JHEARN
O=S(=O)(OC[C@@H]1CO[C@@](Cn2cncn2)(c2ccc(F)cc2F)C1)c1ccc(Cl)cc1	ZINC000140123859	569867381	/nfs/dbraw/zinc/86/73/81/569867381.db2.gz	WUPORSBDFSRGHD-XOBRGWDASA-N	0	0	469.897	3.547	50	30		JHEARN
C=CCOC[C@H](O)CN(CC=C)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1	ZINC000169680145	569870161	/nfs/dbraw/zinc/87/01/61/569870161.db2.gz	XVHLLYNPSJWOCB-QPPBQGQZSA-N	0	0	470.635	3.613	50	30		JHEARN
COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1OC	ZINC000226886480	570039070	/nfs/dbraw/zinc/03/90/70/570039070.db2.gz	PLRXHJNRIGJJLF-TZBSWOFLSA-N	0	0	485.496	3.635	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCc1ccccc1)[C@H]2c1cccc([N+](=O)[O-])c1	ZINC000239030671	570048541	/nfs/dbraw/zinc/04/85/41/570048541.db2.gz	CFDURMWOGXLHBU-VSUDMRMVSA-N	0	0	490.512	3.951	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cccc([N+](=O)[O-])c1	ZINC000239338822	570050970	/nfs/dbraw/zinc/05/09/70/570050970.db2.gz	LHBZELCOCGQSJR-YIILKADPSA-N	0	0	468.506	3.694	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(OC)c(OC)c1	ZINC000239415334	570051777	/nfs/dbraw/zinc/05/17/77/570051777.db2.gz	UEPFSLPRCHOJRL-OAJKGFPOSA-N	0	0	483.561	3.803	50	30		JHEARN
C=CCn1cc(C(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21	ZINC000245276964	570061359	/nfs/dbraw/zinc/06/13/59/570061359.db2.gz	ZNOPPWNIKCMECI-JBYIUTFZSA-N	0	0	473.639	3.773	50	30		JHEARN
C#CCOC[C@H](O)C[N@@H+](CC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1	ZINC000245330422	570066675	/nfs/dbraw/zinc/06/66/75/570066675.db2.gz	YKHPRJGYAYSZLC-RCZVLFRGSA-N	0	0	484.662	3.709	50	30		JHEARN
Cc1cc(=Nc2ccc(Cl)cc2[N+](=O)[O-])n2nc(N=C3C(=O)Nc4ccccc43)sc2n1	ZINC000252602762	570085237	/nfs/dbraw/zinc/08/52/37/570085237.db2.gz	FKZLOYIPDUOUCI-UHFFFAOYSA-N	0	0	465.882	3.966	50	30		JHEARN
COc1ccc(C=NN=C2NC(=O)/C(=C\c3ccccc3I)S2)cc1	ZINC000252627825	570088846	/nfs/dbraw/zinc/08/88/46/570088846.db2.gz	SCDRWQLIVCELDT-NULHBRPVSA-N	0	0	463.300	3.894	50	30		JHEARN
C[C@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34CN=Nc3ccccc3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1	ZINC000252695281	570095103	/nfs/dbraw/zinc/09/51/03/570095103.db2.gz	XQYWJIDANYBAFF-CVUGGDJPSA-N	0	0	494.632	3.797	50	30	biogenic	JHEARN
COc1cc(Br)c(C(=O)[C@H]2O[C@@H]2c2cc3c(c(OC)c2OC)OCO3)cc1OC	ZINC000253470904	570099151	/nfs/dbraw/zinc/09/91/51/570099151.db2.gz	IBRWOZCRRUHDGY-IEBWSBKVSA-N	0	0	467.268	3.535	50	30		JHEARN
CC(=O)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](OC(C)=O)C[C@@]21C	ZINC000253533949	570103410	/nfs/dbraw/zinc/10/34/10/570103410.db2.gz	UXIOOFFEDDGBOZ-XDGJUKOHSA-N	0	0	460.542	3.922	50	30		JHEARN
CCCCC(=O)O[C@]1(C(=O)CO)[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	ZINC000253618135	570105124	/nfs/dbraw/zinc/10/51/24/570105124.db2.gz	SNHRLVCMMWUAJD-KECMOKKYSA-N	0	0	476.585	3.637	50	30		JHEARN
COc1cc2c(cc1OC)CN(C(=O)CSc1nc(C)cc(C(F)(F)F)c1C#N)CC2	ZINC000001126013	194036209	/nfs/dbraw/zinc/03/62/09/194036209.db2.gz	IXKFBVDIXKUXRK-UHFFFAOYSA-N	0	0	451.470	3.975	50	30		JHEARN
Cc1ccc(Cn2c(N)c(S(=O)(=O)c3ccc(Cl)cc3)c3nc(C#N)c(C#N)nc32)cc1	ZINC000001320775	194084343	/nfs/dbraw/zinc/08/43/43/194084343.db2.gz	KOQVTKGJJYOONO-UHFFFAOYSA-N	0	0	462.922	3.600	50	30		JHEARN
C=CCN1C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@H](c3cc(OC)c(OC)c(OC)c3)N2C1=S	ZINC000002097777	194156961	/nfs/dbraw/zinc/15/69/61/194156961.db2.gz	XEBXJYUSOZNJQA-AVRDEDQJSA-N	0	0	463.559	3.823	50	30	biogenic	JHEARN
CSCC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1cc(Cl)ccc1C#N	ZINC000003272007	194258770	/nfs/dbraw/zinc/25/87/70/194258770.db2.gz	FEFMMGATXKIEBG-KRWDZBQOSA-N	0	0	480.373	3.898	50	30	aggregator	JHEARN
CSCC[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1cc(Cl)ccc1C#N	ZINC000003272009	194258794	/nfs/dbraw/zinc/25/87/94/194258794.db2.gz	FEFMMGATXKIEBG-QGZVFWFLSA-N	0	0	480.373	3.898	50	30	aggregator	JHEARN
COc1ccccc1-c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)n1N	ZINC000003291571	194267487	/nfs/dbraw/zinc/26/74/87/194267487.db2.gz	RBTFKJDLFJOMGG-UHFFFAOYSA-N	0	0	454.581	3.600	50	30		JHEARN
CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1	ZINC000003295046	194269654	/nfs/dbraw/zinc/26/96/54/194269654.db2.gz	MCSOKBPSJSMDFN-UHFFFAOYSA-N	0	0	489.619	3.715	50	30	aggregator	JHEARN
COCCn1cc(C(=O)c2ccccc2OCC(=O)Nc2ccc(C(F)(F)F)cc2)cc(C#N)c1=O	ZINC000003376823	194308033	/nfs/dbraw/zinc/30/80/33/194308033.db2.gz	HFNLNWUKJKBTDL-UHFFFAOYSA-N	0	0	499.445	3.634	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cccnc1	ZINC000004637818	194393177	/nfs/dbraw/zinc/39/31/77/194393177.db2.gz	XQOAPPQSJLUJBM-FGCOXFRFSA-N	0	0	490.556	3.804	50	30		JHEARN
CCOc1cccc([C@@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)c1	ZINC000004787536	194399043	/nfs/dbraw/zinc/39/90/43/194399043.db2.gz	PQCMKGWGBJOIQN-JFJYTDJESA-N	0	0	485.577	3.667	50	30		JHEARN
CCn1c(=O)c2c(n(Cc3ccccc3)c1=O)NC1=C(C(=O)CCC1)[C@H]2c1ccc(OC)cc1	ZINC000012647962	195074711	/nfs/dbraw/zinc/07/47/11/195074711.db2.gz	KPLHDXBOZALUOC-JOCHJYFZSA-N	0	0	457.530	3.651	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1-c1ccc([N+](=O)[O-])cc1	ZINC000012628236	195060644	/nfs/dbraw/zinc/06/06/44/195060644.db2.gz	CXNNQAYHCAGRAO-UHFFFAOYSA-N	0	0	467.507	3.947	50	30		JHEARN
C=CCN(Cc1cccs1)C(=O)CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1	ZINC000012732799	195099364	/nfs/dbraw/zinc/09/93/64/195099364.db2.gz	PUYNSAWXEAPMRP-UHFFFAOYSA-N	0	0	473.599	3.611	50	30		JHEARN
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)cc1	ZINC000102369204	130123693	/nfs/dbraw/zinc/12/36/93/130123693.db2.gz	HNZSQIKDJQLNRG-MOBKVPTQSA-N	0	0	470.591	3.679	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000102547304	130201518	/nfs/dbraw/zinc/20/15/18/130201518.db2.gz	UVXUQOCGJHAAEE-MRJHHRETSA-N	0	0	454.479	3.840	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc1OC	ZINC000102559624	130208652	/nfs/dbraw/zinc/20/86/52/130208652.db2.gz	KULNVWVBYVBWKQ-JEWAVWJGSA-N	0	0	471.550	3.659	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccc(Cl)c1)c1ccc2c(c1)OCCO2	ZINC000102562712	130210800	/nfs/dbraw/zinc/21/08/00/130210800.db2.gz	DLKXHWXSADNOSV-MOBKVPTQSA-N	0	0	479.920	3.820	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1	ZINC000102694247	130240418	/nfs/dbraw/zinc/24/04/18/130240418.db2.gz	ISEXWFLEKFLIGO-JBCNATCCSA-N	0	0	480.473	3.644	50	30		JHEARN
O=C(C1=C(O)C(=O)N([C@H]2CCS(=O)(=O)C2)[C@@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1	ZINC000102701089	130246494	/nfs/dbraw/zinc/24/64/94/130246494.db2.gz	ARZGTSQPOBQQBX-BBAHXNKTSA-N	0	0	466.342	3.602	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(OC)c2OC)cc1	ZINC000102709721	130256186	/nfs/dbraw/zinc/25/61/86/130256186.db2.gz	GODBWRWLMTXBMK-NHFXJNLRSA-N	0	0	450.447	3.635	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cc(OC)ccc2OC)cc1	ZINC000102718984	130265024	/nfs/dbraw/zinc/26/50/24/130265024.db2.gz	MBJHNYACYHXXIB-MRJHHRETSA-N	0	0	450.447	3.635	50	30		JHEARN
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccccc3F)ccc2O1	ZINC000102735355	130280161	/nfs/dbraw/zinc/28/01/61/130280161.db2.gz	MZUQLKHCLIAKBC-XTNNDJGYSA-N	0	0	461.493	3.858	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@H]2c2ccc(C(C)C)cc2)cc1	ZINC000102867128	130340005	/nfs/dbraw/zinc/34/00/05/130340005.db2.gz	KPHGMFBYWMEMFX-AYWGPLOBSA-N	0	0	453.535	3.639	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(O)c(OC)c1	ZINC000102868273	130341340	/nfs/dbraw/zinc/34/13/40/130341340.db2.gz	DHNVITJJJFWSJU-HOGKFDNTSA-N	0	0	455.507	3.646	50	30		JHEARN
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)cc1C	ZINC000102876685	130349391	/nfs/dbraw/zinc/34/93/91/130349391.db2.gz	WZPOGAMNPUJVKV-NPJIAGGLSA-N	0	0	493.604	3.713	50	30		JHEARN
CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCOC)c1	ZINC000102876917	130349865	/nfs/dbraw/zinc/34/98/65/130349865.db2.gz	KEQYUBOOQVUYJG-FIMCBBJJSA-N	0	0	451.519	3.867	50	30		JHEARN
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(Cl)c2)cc1	ZINC000102882720	130361502	/nfs/dbraw/zinc/36/15/02/130361502.db2.gz	WQAMNLOEXFZXOB-ZHHPLPSFSA-N	0	0	484.980	3.883	50	30		JHEARN
COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)c1	ZINC000102882688	130361612	/nfs/dbraw/zinc/36/16/12/130361612.db2.gz	VZKVDHJAAZZCAW-WZLGSTDNSA-N	0	0	473.529	3.727	50	30		JHEARN
CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OC)c(C)c2)=C(O)C(=O)N1CCCN1CCOCC1	ZINC000102926725	130398190	/nfs/dbraw/zinc/39/81/90/130398190.db2.gz	FIKOGAUVBIHJIR-IUKMQXEJSA-N	0	0	494.588	3.546	50	30		JHEARN
O=C(c1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1Cl	ZINC000102927184	130399654	/nfs/dbraw/zinc/39/96/54/130399654.db2.gz	FZNNVGDLWLTKQO-LFVOPCPISA-N	0	0	465.333	3.730	50	30		JHEARN
C#CCOC[C@@H](O)CN(CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1	ZINC000036303308	518299291	/nfs/dbraw/zinc/29/92/91/518299291.db2.gz	CCNDSUFUPGUMJT-QHCPKHFHSA-N	0	0	481.568	3.825	50	30		JHEARN
C=CCN(C(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)c1nc2c(s1)CCCC2	ZINC000015969087	518730453	/nfs/dbraw/zinc/73/04/53/518730453.db2.gz	CFFDXGDSQISFPR-UHFFFAOYSA-N	0	0	451.639	3.703	50	30		JHEARN
C=CCN(C(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1)c1nc2c(s1)CCCC2	ZINC000015968939	518739132	/nfs/dbraw/zinc/73/91/32/518739132.db2.gz	LZCHNRIEVYCQHT-IAGOWNOFSA-N	0	0	475.636	3.653	50	30		JHEARN
C=CCN(CC(=O)N1CCCN(c2ccc(-c3ccccc3Cl)nn2)CC1)C(=O)C1CCC1	ZINC000036082483	518747950	/nfs/dbraw/zinc/74/79/50/518747950.db2.gz	JYFWBLGBJYPTGM-UHFFFAOYSA-N	0	0	468.001	3.650	50	30		JHEARN
C=CCN(CC(=O)Nc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1)C(=O)CC(C)C	ZINC000036013247	518756847	/nfs/dbraw/zinc/75/68/47/518756847.db2.gz	ABLIZUIKSOIYEE-UHFFFAOYSA-N	0	0	476.621	3.957	50	30		JHEARN
C=CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)Cc1ccc(Br)s1	ZINC000009469701	518757348	/nfs/dbraw/zinc/75/73/48/518757348.db2.gz	NCODPOOPFWYVLZ-UHFFFAOYSA-N	0	0	450.402	3.974	50	30		JHEARN
C=CCN(CC=C)C(=O)c1cn(C[C@@H]2CCCO2)cc(C(=O)NC2CCCCCCC2)c1=O	ZINC000012053351	518769509	/nfs/dbraw/zinc/76/95/09/518769509.db2.gz	AURMTHZQRCNLSG-NRFANRHFSA-N	0	0	455.599	3.684	50	30		JHEARN
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)C=Cc2ccccc2OC)cc1	ZINC000035681139	518773526	/nfs/dbraw/zinc/77/35/26/518773526.db2.gz	BJNIVGNMIYRVPH-GDNBJRDFSA-N	0	0	471.604	3.584	50	30		JHEARN
C=CCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2C[C@H](C)C[C@@H](C)C2)SC1=S	ZINC000009972064	518825151	/nfs/dbraw/zinc/82/51/51/518825151.db2.gz	IPICNEACZIZBBF-MMMBSIAWSA-N	0	0	454.621	3.872	50	30		JHEARN
C=CCN1C(=O)/C(=C\c2ccccc2OS(=O)(=O)c2ccccc2[N+](=O)[O-])SC1=S	ZINC000002966558	518828060	/nfs/dbraw/zinc/82/80/60/518828060.db2.gz	VMCFMSLJOUGOJB-VBKFSLOCSA-N	0	0	462.530	3.750	50	30		JHEARN
C=CCN1C(=O)N[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C1CN1CCC(C(=O)OCC)CC1	ZINC000035991746	518838917	/nfs/dbraw/zinc/83/89/17/518838917.db2.gz	CIAARGHREPSIPQ-QFIPXVFZSA-N	0	0	490.000	3.685	50	30		JHEARN
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C(=O)OCC)cc2)S/C1=N\c1cccc(O)c1	ZINC000016248096	518845966	/nfs/dbraw/zinc/84/59/66/518845966.db2.gz	XFHPSJOWUXKOLF-VWOFGYOZSA-N	0	0	453.520	3.715	50	30		JHEARN
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N\S(=O)(=O)c1ccc(C)cc1	ZINC000018166889	518846146	/nfs/dbraw/zinc/84/61/46/518846146.db2.gz	RVVIOWBNYMRWEU-YQMDHOPXSA-N	0	0	477.995	3.852	50	30		JHEARN
C=CCN1C(=O)c2ccc(C(=O)N3CCN(Cc4csc(-c5ccccc5)n4)CC3)cc2C1=O	ZINC000014368308	518849359	/nfs/dbraw/zinc/84/93/59/518849359.db2.gz	XQCSIQDFRLIHTO-UHFFFAOYSA-N	0	0	472.570	3.550	50	30		JHEARN
C=CCN1c2ccccc2[C@@]2(c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2C[C@H]2CCCO2)C1=O	ZINC000016753225	518879699	/nfs/dbraw/zinc/87/96/99/518879699.db2.gz	JDTSZDWMUITLAS-KWMCUTETSA-N	0	0	470.525	3.821	50	30	biogenic	JHEARN
C=CCNC(=O)c1cn(Cc2ccc(C)o2)cc(C(=O)N2CCC(Cc3ccccc3)CC2)c1=O	ZINC000012330999	518944984	/nfs/dbraw/zinc/94/49/84/518944984.db2.gz	FYMIFHFXCABJPS-UHFFFAOYSA-N	0	0	473.573	3.809	50	30		JHEARN
C=CCN[C@H]1SC=C(c2ccc(OC)cc2)N1NC(=O)COc1ccc(Br)cc1	ZINC000019799008	518961396	/nfs/dbraw/zinc/96/13/96/518961396.db2.gz	PXIIYBBOPOHBLS-OAQYLSRUSA-N	0	0	476.396	3.974	50	30		JHEARN
C=CCOC[C@@H](O)CN(CC=C)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C	ZINC000036309430	518980508	/nfs/dbraw/zinc/98/05/08/518980508.db2.gz	LVAJJECLVILEKJ-UPVQGACJSA-N	0	0	484.662	3.921	50	30		JHEARN
C=CCOc1ccc(-c2nc3s/c(=C\c4cc(Br)ccc4OC)c(=O)n3n2)cc1	ZINC000016736441	519008887	/nfs/dbraw/zinc/00/88/87/519008887.db2.gz	QHPHXILNSPCUOL-PDGQHHTCSA-N	0	0	470.348	3.702	50	30		JHEARN
C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCOC)cc1OCC	ZINC000009460818	519048065	/nfs/dbraw/zinc/04/80/65/519048065.db2.gz	YCGFVNRYDZLYKH-DEOSSOPVSA-N	0	0	495.528	3.646	50	30		JHEARN
C=CCSc1nnc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2c(C)cc(C)cc2C)s1	ZINC000025887784	519088616	/nfs/dbraw/zinc/08/86/16/519088616.db2.gz	VXVCTSDUDHRACB-HNNXBMFYSA-N	0	0	452.627	3.533	50	30		JHEARN
C=CCn1c(=O)c2c(nc1SCC(=O)NC[C@@H]1COc3ccccc3O1)sc1c2CCCC1	ZINC000009957810	519156142	/nfs/dbraw/zinc/15/61/42/519156142.db2.gz	SFLQGTKQPZENHW-OAHLLOKOSA-N	0	0	483.615	3.571	50	30		JHEARN
C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCc1nnc(-c2ccccc2)o1	ZINC000009698989	519177920	/nfs/dbraw/zinc/17/79/20/519177920.db2.gz	SISQJDWJAMZZKC-UHFFFAOYSA-N	0	0	464.526	3.918	50	30		JHEARN
C=CCn1c(CN(C(=O)c2ccccc2F)C2CC2)cnc1S(=O)(=O)Cc1ccccc1	ZINC000036031222	519178421	/nfs/dbraw/zinc/17/84/21/519178421.db2.gz	JAPQGTKSUHVPQY-UHFFFAOYSA-N	0	0	453.539	3.987	50	30		JHEARN
C=CCn1c(SCC(=O)N2CCN(c3ccccc3F)CC2)nnc1-c1ccc(OC)cc1	ZINC000009426875	519203132	/nfs/dbraw/zinc/20/31/32/519203132.db2.gz	WVDWNBOCSNIZST-UHFFFAOYSA-N	0	0	467.570	3.720	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)nnc1-c1cccs1	ZINC000012418164	519212479	/nfs/dbraw/zinc/21/24/79/519212479.db2.gz	XSOPZXAZDNWCOS-UHFFFAOYSA-N	0	0	474.564	3.727	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1[C@@H](C)NC(=O)c1ccccc1	ZINC000002849195	519213903	/nfs/dbraw/zinc/21/39/03/519213903.db2.gz	UFYSQTLBXMRQHT-MRXNPFEDSA-N	0	0	480.550	3.903	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1[C@@H]1COc2ccccc2O1	ZINC000009111776	519217597	/nfs/dbraw/zinc/21/75/97/519217597.db2.gz	CBACUHPNIJKYRV-QFIPXVFZSA-N	0	0	493.589	3.544	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1	ZINC000009302358	519225663	/nfs/dbraw/zinc/22/56/63/519225663.db2.gz	MLLBDCRDGOIKRQ-INIZCTEOSA-N	0	0	483.569	3.763	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CC[C@@H](C)C3)nc2ccccc2c1=O	ZINC000009283158	519228757	/nfs/dbraw/zinc/22/87/57/519228757.db2.gz	KYXJFBJVCPZOTK-CYBMUJFWSA-N	0	0	468.604	3.599	50	30		JHEARN
C=CCn1c(SCc2cc(=O)n3c(C)csc3n2)nnc1[C@H]1COc2ccccc2O1	ZINC000009257987	519237530	/nfs/dbraw/zinc/23/75/30/519237530.db2.gz	OMEWWKCTGZGHQZ-QGZVFWFLSA-N	0	0	453.549	3.647	50	30		JHEARN
C=CCn1c(SCc2ccc(C(=O)NCCOC)cc2)nnc1-c1ccccc1[N+](=O)[O-]	ZINC000037398821	519238909	/nfs/dbraw/zinc/23/89/09/519238909.db2.gz	LPBOHOBDHHITMV-UHFFFAOYSA-N	0	0	453.524	3.708	50	30		JHEARN
C=CCn1c(SCc2nc(-c3cccc(OC)c3)no2)nc2cc3c(cc2c1=O)OCO3	ZINC000033279721	519246956	/nfs/dbraw/zinc/24/69/56/519246956.db2.gz	AVNULSFWPVZCQP-UHFFFAOYSA-N	0	0	450.476	3.662	50	30		JHEARN
C=CCn1c(S[C@@H]2CCCCN(C(=O)c3ccc(F)cc3)C2=O)nnc1-c1ccncc1	ZINC000012782334	519253975	/nfs/dbraw/zinc/25/39/75/519253975.db2.gz	QNBQDAPOBHUFNE-LJQANCHMSA-N	0	0	451.527	3.979	50	30		JHEARN
CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)ON1C(=O)CCC1=O	ZINC000002539228	519388371	/nfs/dbraw/zinc/38/83/71/519388371.db2.gz	QOQFIQIYPSPWHZ-NRFANRHFSA-N	0	0	450.491	3.547	50	30		JHEARN
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(O)cc2)cc1	ZINC000009158123	519762134	/nfs/dbraw/zinc/76/21/34/519762134.db2.gz	QPAKVGZTXGTZTL-RUZDIDTESA-N	0	0	494.588	3.728	50	30		JHEARN
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N([C@H]3CCS(=O)(=O)C3)[C@H]2c2cccc(F)c2)cc1	ZINC000011913806	519762222	/nfs/dbraw/zinc/76/22/22/519762222.db2.gz	NWQSEGWNJIEKEZ-UGKGYDQZSA-N	0	0	487.549	3.626	50	30		JHEARN
CCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(C)cc1)=C(O)C(=O)N2C[C@@H]1CCCO1	ZINC000009556968	519865501	/nfs/dbraw/zinc/86/55/01/519865501.db2.gz	NYYUSSQQJNKMNI-PPHZAIPVSA-N	0	0	460.530	3.663	50	30		JHEARN
CCCCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)c(C)c1	ZINC000009909603	519922418	/nfs/dbraw/zinc/92/24/18/519922418.db2.gz	AVTPZBWDDXFYFL-YUMLTWSLSA-N	0	0	459.431	3.939	50	30		JHEARN
CCCCCCCCCn1c(NN=Cc2cccc([N+](=O)[O-])c2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000001797196	520030844	/nfs/dbraw/zinc/03/08/44/520030844.db2.gz	DBIJWBWXDOTWEP-HZHRSRAPSA-N	0	0	455.519	3.528	50	30		JHEARN
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1	ZINC000020562136	520209935	/nfs/dbraw/zinc/20/99/35/520209935.db2.gz	DAAMAGMFLCQUQU-OWOPXTPDSA-N	0	0	477.941	3.620	50	30		JHEARN
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(OCC)c1	ZINC000020561542	520254831	/nfs/dbraw/zinc/25/48/31/520254831.db2.gz	BNWHBTYZZQZKBY-YTJPUZGESA-N	0	0	485.577	3.668	50	30		JHEARN
CC1(C)CC2=C(C(=O)C1)[C@](NC(=O)c1cccnc1)(C(F)(F)F)C(=O)N2c1ccc(F)cc1	ZINC000009109914	520290372	/nfs/dbraw/zinc/29/03/72/520290372.db2.gz	QZVXKSZCYAPVQS-JOCHJYFZSA-N	0	0	461.415	3.942	50	30		JHEARN
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1C	ZINC000009993788	520329607	/nfs/dbraw/zinc/32/96/07/520329607.db2.gz	YZLPUUYOHSFBFU-DEOSSOPVSA-N	0	0	482.552	3.833	50	30		JHEARN
CCCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	ZINC000009271542	520465587	/nfs/dbraw/zinc/46/55/87/520465587.db2.gz	XHHWGKADPUIAAM-SBXHHDGASA-N	0	0	482.552	3.759	50	30		JHEARN
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccc(OCC)c(OC)c2)C1=O	ZINC000009296147	520531457	/nfs/dbraw/zinc/53/14/57/520531457.db2.gz	AMMFKRFEDUYWKH-RGEXLXHISA-N	0	0	453.516	3.955	50	30		JHEARN
CCCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(C)cc1)=C(O)C(=O)N2CCCOC	ZINC000009556973	520599662	/nfs/dbraw/zinc/59/96/62/520599662.db2.gz	KTUSTDLFXAIAQZ-MHZLTWQESA-N	0	0	462.546	3.911	50	30		JHEARN
CCOc1cc(/C=C2\C(C)=NN(CCC#N)C2=O)cc(I)c1OC(C)C	ZINC000033711684	520629989	/nfs/dbraw/zinc/62/99/89/520629989.db2.gz	ILPMVGXOHLWAAR-OQLLNIDSSA-N	0	0	467.307	3.992	50	30		JHEARN
CCOc1cc(/C=N/NS(=O)(=O)c2ccc(OC)cc2)cc(Br)c1OCC	ZINC000020175629	520639819	/nfs/dbraw/zinc/63/98/19/520639819.db2.gz	OKXKNQIEIJHSRQ-UDWIEESQSA-N	0	0	457.346	3.568	50	30		JHEARN
CCOC(=O)CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(c2ccccn2)CC1	ZINC000004391621	520715028	/nfs/dbraw/zinc/71/50/28/520715028.db2.gz	PQGIMSWFTXCWFG-UHFFFAOYSA-N	0	0	468.561	3.885	50	30		JHEARN
CCOc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)ccc1O	ZINC000004787834	520774145	/nfs/dbraw/zinc/77/41/45/520774145.db2.gz	KLLYSJBNQHOMOE-ZQQNNKCXSA-N	0	0	483.561	3.890	50	30		JHEARN
CCOc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)ccc1O	ZINC000004787828	520774215	/nfs/dbraw/zinc/77/42/15/520774215.db2.gz	KLLYSJBNQHOMOE-OAJKGFPOSA-N	0	0	483.561	3.890	50	30		JHEARN
CCOc1cc([C@@H]2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1OC(C)=O	ZINC000009968584	520774384	/nfs/dbraw/zinc/77/43/84/520774384.db2.gz	NPTFQZABTNULDX-HSZRJFAPSA-N	0	0	471.550	3.804	50	30		JHEARN
CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)ccc1O	ZINC000015952884	520775196	/nfs/dbraw/zinc/77/51/96/520775196.db2.gz	VSVVESFCRKIMBV-XMSQKQJNSA-N	0	0	453.491	3.557	50	30		JHEARN
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)NC(=O)C[C@H]2c1ccc(OC)c(OC)c1	ZINC000012412983	521090190	/nfs/dbraw/zinc/09/01/90/521090190.db2.gz	BIAIUIVLHQMJOU-DFFLPILJSA-N	0	0	455.532	3.559	50	30		JHEARN
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000009380529	521267235	/nfs/dbraw/zinc/26/72/35/521267235.db2.gz	IPUYWTYNVJMUIT-VWLOTQADSA-N	0	0	494.588	3.703	50	30		JHEARN
CCC(CC)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1	ZINC000009242892	521484027	/nfs/dbraw/zinc/48/40/27/521484027.db2.gz	ABUBFPSOHDUKHM-GBUAQGQLSA-N	0	0	450.504	3.623	50	30		JHEARN
CCOC(=O)c1ccc(Nc2nc3nonc3nc2N=NCc2c[nH]nc2-c2ccccc2)cc1	ZINC000006089586	521522297	/nfs/dbraw/zinc/52/22/97/521522297.db2.gz	TVKFPTGOELWLAI-DHRITJCHSA-N	0	0	469.465	3.769	50	30		JHEARN
CCc1ccccc1-n1c(SCC(=O)Nc2sc3c(c2C#N)CCC3)nnc1N1CCOCC1	ZINC000009207785	521805507	/nfs/dbraw/zinc/80/55/07/521805507.db2.gz	RLVYOBDGVGOMOT-UHFFFAOYSA-N	0	0	494.646	3.819	50	30		JHEARN
COc1cc(/C=C/C(=O)NCCN2C(=O)S/C(=C\c3ccccc3F)C2=O)ccc1OCC#N	ZINC000014621598	521927676	/nfs/dbraw/zinc/92/76/76/521927676.db2.gz	KPQATMHJSXTBDY-ODYWDWDXSA-N	0	0	481.505	3.603	50	30		JHEARN
COc1cc(/C=C/C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)ccc1OCC#N	ZINC000009985401	521932142	/nfs/dbraw/zinc/93/21/42/521932142.db2.gz	LDWJCAVIBDKAHX-DHZHZOJOSA-N	0	0	469.563	3.733	50	30		JHEARN
COCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@H]2c1cccc2ccccc21	ZINC000003646353	522054377	/nfs/dbraw/zinc/05/43/77/522054377.db2.gz	ZFNRYHQEMGVCKS-HXUWFJFHSA-N	0	0	451.482	3.501	50	30		JHEARN
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2cccnc2)cc1	ZINC000016731275	522163358	/nfs/dbraw/zinc/16/33/58/522163358.db2.gz	YQBKCLXUQQMYOP-JOCHJYFZSA-N	0	0	476.460	3.794	50	30		JHEARN
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccncc2)cc1	ZINC000016736578	522172513	/nfs/dbraw/zinc/17/25/13/522172513.db2.gz	QPCSMIVCTOPYDY-QFIPXVFZSA-N	0	0	476.460	3.794	50	30		JHEARN
COC[C@H](C)n1c(SCC(=O)N(CCC#N)c2ccc(F)cc2)nc2ccccc2c1=O	ZINC000003456419	522666266	/nfs/dbraw/zinc/66/62/66/522666266.db2.gz	YBCSMPHDOLLAFM-INIZCTEOSA-N	0	0	454.527	3.782	50	30		JHEARN
COC(=O)C1=C(C)N(c2ccc(C)cc2)C(=Cc2ccc(CNS(=O)(=O)c3ccccc3)o2)C1=O	ZINC000009348809	522869251	/nfs/dbraw/zinc/86/92/51/522869251.db2.gz	BFODBTUNXNCYKG-HZHRSRAPSA-N	0	0	492.553	3.944	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(OC)c(O)cc1Br	ZINC000001179086	522887027	/nfs/dbraw/zinc/88/70/27/522887027.db2.gz	LATOPKRDEOVRRG-SFHVURJKSA-N	0	0	456.292	3.905	50	30		JHEARN
COc1cc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3cccc([N+](=O)[O-])c3)C2)cc(OC)c1OC	ZINC000018198242	522921296	/nfs/dbraw/zinc/92/12/96/522921296.db2.gz	DFWATMYSVFGIAM-RCDICMHDSA-N	0	0	477.477	3.628	50	30		JHEARN
COc1cc([C@@H]2CC(=O)N(N(C)C)C3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(OC)c1OC	ZINC000012413958	522924050	/nfs/dbraw/zinc/92/40/50/522924050.db2.gz	YIRNZKZQBKRVBX-HKUYNNGSSA-N	0	0	450.535	3.906	50	30		JHEARN
COc1cc([C@H]2CC(=O)N(N(C)C)C3=C2C(=O)C[C@H](c2ccccc2)C3)cc(OC)c1OC	ZINC000012413957	522959728	/nfs/dbraw/zinc/95/97/28/522959728.db2.gz	YIRNZKZQBKRVBX-IEBWSBKVSA-N	0	0	450.535	3.906	50	30		JHEARN
COc1ccc(-c2n[nH]cc2C=NNS(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)cc1OC	ZINC000022563116	523179346	/nfs/dbraw/zinc/17/93/46/523179346.db2.gz	KBISQQYKOGLFSY-ROTLSHHCSA-N	0	0	456.568	3.948	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000009436783	523278031	/nfs/dbraw/zinc/27/80/31/523278031.db2.gz	FOTVEQUJCFGKGR-NRFANRHFSA-N	0	0	454.479	3.997	50	30		JHEARN
COc1ccc(/C=C2\Oc3c(cc4c(c3C)OCN(CCCN3CCOCC3)C4)C2=O)c(OC)c1	ZINC000020713915	523423443	/nfs/dbraw/zinc/42/34/43/523423443.db2.gz	HXYOZOHBFXNMEW-OYKKKHCWSA-N	0	0	480.561	3.503	50	30		JHEARN
COc1ccc(/C=N/N=C2/NC(=O)/C(=C\c3ccc(I)cc3)S2)cc1	ZINC000014921214	523441146	/nfs/dbraw/zinc/44/11/46/523441146.db2.gz	YRZCBLKGQXBVJE-KHGLHOOQSA-N	0	0	463.300	3.894	50	30		JHEARN
COc1ccc(/C=N/OCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1OC	ZINC000015724222	523450308	/nfs/dbraw/zinc/45/03/08/523450308.db2.gz	YMMSGZRCKXPCPQ-ZTKZIYFRSA-N	0	0	473.573	3.988	50	30		JHEARN
COc1ccc(/C=N/n2c(C)nc3c4ccccc4[nH]c3c2=O)cc1CN1C(=O)c2ccccc2C1=O	ZINC000009331856	523455830	/nfs/dbraw/zinc/45/58/30/523455830.db2.gz	AFYBDRWXYNZRAN-IPPBACCNSA-N	0	0	491.507	3.873	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2Cl)cc1	ZINC000009273572	523551944	/nfs/dbraw/zinc/55/19/44/523551944.db2.gz	CRUYEMASNWMCIT-QFIPXVFZSA-N	0	0	470.953	3.649	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccnc2)cc1Cl	ZINC000009308697	523554994	/nfs/dbraw/zinc/55/49/94/523554994.db2.gz	UGPCLZOFQJIVRJ-FQEVSTJZSA-N	0	0	452.898	3.609	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCc1ccccc1)[C@@H]2c1cccc([N+](=O)[O-])c1	ZINC000020385553	523667006	/nfs/dbraw/zinc/66/70/06/523667006.db2.gz	CFDURMWOGXLHBU-XFEVJDRUSA-N	0	0	490.512	3.951	50	30		JHEARN
CN=C(Nc1ccc(C(=O)OC)cc1)S[C@@H]1CC(=O)N(c2ccc(OC(F)(F)Cl)cc2)C1=O	ZINC000012362807	523672823	/nfs/dbraw/zinc/67/28/23/523672823.db2.gz	HQHWGWKLVYZPLZ-MRXNPFEDSA-N	0	0	497.907	3.913	50	30		JHEARN
COc1ccc(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccc(F)cc2)c(O)c1	ZINC000016621234	523769946	/nfs/dbraw/zinc/76/99/46/523769946.db2.gz	VBQRMYURGZTGPL-UHFFFAOYSA-N	0	0	451.454	3.674	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(OC)c(OC)c1	ZINC000009411291	523793654	/nfs/dbraw/zinc/79/36/54/523793654.db2.gz	ONGRBZVFPSEBKJ-QFIPXVFZSA-N	0	0	455.507	3.716	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C(C)(C)C)cc1	ZINC000016741678	523795188	/nfs/dbraw/zinc/79/51/88/523795188.db2.gz	BMGGQCNAPXMEPQ-QFIPXVFZSA-N	0	0	451.519	3.980	50	30		JHEARN
COc1ccc(CNC(=NOC(=O)Nc2ccc(Cl)c(Cl)c2)c2nonc2N)cc1	ZINC000012420706	524016676	/nfs/dbraw/zinc/01/66/76/524016676.db2.gz	IAAGNRRPLWYBRC-UHFFFAOYSA-N	0	0	451.270	3.667	50	30		JHEARN
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2OC)c1C	ZINC000009375267	524022436	/nfs/dbraw/zinc/02/24/36/524022436.db2.gz	KCVUAAIWKJDYAE-QFIPXVFZSA-N	0	0	475.501	3.600	50	30		JHEARN
CCc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000009357353	524052671	/nfs/dbraw/zinc/05/26/71/524052671.db2.gz	STBQSLJZYVBNNG-VWLOTQADSA-N	0	0	478.589	3.867	50	30		JHEARN
COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccnc1	ZINC000012323840	524192205	/nfs/dbraw/zinc/19/22/05/524192205.db2.gz	FYMDLRUGYGWNLW-HXUWFJFHSA-N	0	0	452.898	3.609	50	30		JHEARN
COc1ccccc1-n1c(SCc2nc3ccccc3c(=O)n2CC#N)nc2ccccc2c1=O	ZINC000009283161	524301720	/nfs/dbraw/zinc/30/17/20/524301720.db2.gz	QGWWTEZUDXIODI-UHFFFAOYSA-N	0	0	481.537	3.920	50	30		JHEARN
COc1ccc(I)cc1[C@@H]1NC(=S)NC(c2ccccc2)=C1C(C)=O	ZINC000001126770	524334678	/nfs/dbraw/zinc/33/46/78/524334678.db2.gz	SFMKJQQXZBPXBS-SFHVURJKSA-N	0	0	464.328	3.819	50	30		JHEARN
Cc1cc(C)n2nc(N(Cc3cccc(C#N)c3)S(=O)(=O)c3ccc(Cl)cc3)nc2n1	ZINC000021660038	524570430	/nfs/dbraw/zinc/57/04/30/524570430.db2.gz	ZBFVRCPIXGQKQY-UHFFFAOYSA-N	0	0	452.927	3.662	50	30		JHEARN
C[C@H]1CN(c2oc(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)nc2C#N)C[C@H](C)O1	ZINC000013776159	524680472	/nfs/dbraw/zinc/68/04/72/524680472.db2.gz	YPVFASATRXVERZ-AXLWBGBUSA-N	0	0	454.577	3.604	50	30		JHEARN
COc1ccc(Nc2nc(N=NCc3ccc(OC)c([N+](=O)[O-])c3)nc(C)c2[N+](=O)[O-])cc1	ZINC000022023339	524719645	/nfs/dbraw/zinc/71/96/45/524719645.db2.gz	LDBWRKXUDWJGCI-SRZZPIQSSA-N	0	0	453.415	3.808	50	30		JHEARN
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2ccc(F)cc2)cc1	ZINC000016400803	525010993	/nfs/dbraw/zinc/01/09/93/525010993.db2.gz	ZLUOUIQIWIWNBW-UHFFFAOYSA-N	0	0	453.495	3.734	50	30		JHEARN
C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)/C=C3\N(C)c4ccccc4C3(C)C)cc2)C[C@H](C)O1	ZINC000035078079	525047802	/nfs/dbraw/zinc/04/78/02/525047802.db2.gz	ITEXILLHVGQCCE-PTUUNUGASA-N	0	0	454.592	3.979	50	30		JHEARN
C[C@@H]1CN(S(=O)(=O)c2cccc(-c3csc(N=NCc4cccc(O)c4)n3)c2)C[C@@H](C)O1	ZINC000009281414	525051065	/nfs/dbraw/zinc/05/10/65/525051065.db2.gz	WMJLSJGIRVOJPV-KHDXFVPLSA-N	0	0	472.592	3.760	50	30		JHEARN
COc1ccc([C@@H]2c3c(=O)[nH][nH]c3NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)cc1O	ZINC000012349484	525279396	/nfs/dbraw/zinc/27/93/96/525279396.db2.gz	IZWKQTWLBNMXQR-QKKBWIMNSA-N	0	0	463.490	3.805	50	30		JHEARN
Cc1ccc(Nc2nc(N=NCc3ccc(O)cc3)nc(N3CCOCC3)n2)c(Br)c1	ZINC000006195197	525327218	/nfs/dbraw/zinc/32/72/18/525327218.db2.gz	IYKQIBUNPROWIC-YDZHTSKRSA-N	0	0	484.358	3.674	50	30		JHEARN
Cc1c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccn2)cnn1-c1ccccc1	ZINC000015962094	525552807	/nfs/dbraw/zinc/55/28/07/525552807.db2.gz	CYHHWQFSDKJYGZ-HSZRJFAPSA-N	0	0	451.486	3.749	50	30		JHEARN
CSCC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)N(CCC#N)c1ccccc1	ZINC000009562075	525591413	/nfs/dbraw/zinc/59/14/13/525591413.db2.gz	PYAMJHPDUOKMQU-FQEVSTJZSA-N	0	0	473.982	3.682	50	30		JHEARN
Cc1c(CCC#N)n2ccccc2c1C(=O)c1cccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)c1	ZINC000009138230	525696352	/nfs/dbraw/zinc/69/63/52/525696352.db2.gz	ICWJJSDMJYOSCA-ROUUACIJSA-N	0	0	465.575	3.733	50	30		JHEARN
COc1cccc(/C=C2\Oc3c(ccc([O-])c3C[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C2=O)c1	ZINC000011865349	525768588	/nfs/dbraw/zinc/76/85/88/525768588.db2.gz	OJLVXKDPZIMHCG-YSPCRFRPSA-N	0	0	470.525	3.798	50	30	biogenic	JHEARN
C[C@H](OC(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1)C(=O)Nc1cccc(C#N)c1	ZINC000022468990	525892690	/nfs/dbraw/zinc/89/26/90/525892690.db2.gz	OSEDANVRIIEJDS-HNNXBMFYSA-N	0	0	467.478	3.682	50	30		JHEARN
C[C@@H](OC(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1)C(=O)Nc1cccc(C#N)c1	ZINC000022468984	525896470	/nfs/dbraw/zinc/89/64/70/525896470.db2.gz	OSEDANVRIIEJDS-OAHLLOKOSA-N	0	0	467.478	3.682	50	30		JHEARN
Cc1ccc(C=CC(=O)c2ccc(N3C(=O)C[C@H](SC(=S)N4CCOCC4)C3=O)cc2)cc1	ZINC000013576784	525953620	/nfs/dbraw/zinc/95/36/20/525953620.db2.gz	ROMCODLMTWYYBW-PQCZLFTGSA-N	0	0	480.611	3.873	50	30		JHEARN
C[C@@H](Sc1nnc(-c2ccccc2Br)n1N)C(=O)N(CCC#N)c1ccccc1	ZINC000013164441	526007768	/nfs/dbraw/zinc/00/77/68/526007768.db2.gz	NSSZCBFMOIMYRZ-CQSZACIVSA-N	0	0	471.384	3.849	50	30		JHEARN
Cc1cc(C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)c(C)n1C[C@@H]1COc2ccccc2O1	ZINC000009647223	526212104	/nfs/dbraw/zinc/21/21/04/526212104.db2.gz	BNQYTZUOWNNNAC-OAQYLSRUSA-N	0	0	487.512	3.837	50	30		JHEARN
Cc1cc(C(=O)CSc2nc(C)c(C)c(C)c2C#N)c(C)n1-c1ccc(S(N)(=O)=O)cc1	ZINC000022718231	526214463	/nfs/dbraw/zinc/21/44/63/526214463.db2.gz	FOGHYOFNEVFYRS-UHFFFAOYSA-N	0	0	468.604	3.908	50	30		JHEARN
N#CCn1c(CSc2nnc(-c3cccs3)n2C[C@H]2CCCO2)nc2ccccc2c1=O	ZINC000003349938	526488173	/nfs/dbraw/zinc/48/81/73/526488173.db2.gz	KRUIEOCWJGKCDA-OAHLLOKOSA-N	0	0	464.576	3.711	50	30		JHEARN
O=C(N[C@]1(C(F)(F)F)NC(=O)N(CCc2ccc(F)cc2)C1=O)c1cccc(C(F)(F)F)c1	ZINC000009209426	527087437	/nfs/dbraw/zinc/08/74/37/527087437.db2.gz	YAZJULIUACKOAV-SFHVURJKSA-N	0	0	477.336	3.832	50	30		JHEARN
O=S(=O)(c1ccc2[nH]cc(/C=N\NC(=S)Nc3cccc(F)c3)c2c1)N1CCCCC1	ZINC000020183263	527279420	/nfs/dbraw/zinc/27/94/20/527279420.db2.gz	OREGAXZFZSDQID-OYKKKHCWSA-N	0	0	459.572	3.802	50	30		JHEARN
O=C(Cc1csc(-c2cccc(F)c2)n1)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1	ZINC000036441024	527332561	/nfs/dbraw/zinc/33/25/61/527332561.db2.gz	YPZLOZWGQMBDIV-UHFFFAOYSA-N	0	0	458.540	3.601	50	30		JHEARN
O=[N+]([O-])c1cccc(Nc2nc(N=NCc3c(O)ccc4ccccc43)nc(N3CCOCC3)n2)c1	ZINC000015133335	527390693	/nfs/dbraw/zinc/39/06/93/527390693.db2.gz	FOCJJJJLWRQCRH-MYYYXRDXSA-N	0	0	486.492	3.665	50	30		JHEARN
O=c1cc(NN2C(=O)C[C@H](c3ccc4c(c3)OCO4)C3=C2CCCC3=O)c(-c2ccccc2)n[nH]1	ZINC000012376899	527482187	/nfs/dbraw/zinc/48/21/87/527482187.db2.gz	OTWQXQZIBFTTHS-QGZVFWFLSA-N	0	0	470.485	3.516	50	30		JHEARN
Cn1cnnc1Sc1ccc(C(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)cc1[N+](=O)[O-]	ZINC000032910290	527529932	/nfs/dbraw/zinc/52/99/32/527529932.db2.gz	WWZBXHQASMVZJX-CIAFOILYSA-N	0	0	493.545	3.912	50	30		JHEARN
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1)c1ccccc1	ZINC000009410931	527662789	/nfs/dbraw/zinc/66/27/89/527662789.db2.gz	LJEADAYZJIPPOT-DQAKALGJSA-N	0	0	456.467	3.500	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(C)c2)[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000102533688	536853483	/nfs/dbraw/zinc/85/34/83/536853483.db2.gz	GYJDKEFMRGIMLL-JBCNATCCSA-N	0	0	454.479	3.759	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1cc(OC)ccc1OC	ZINC000102553629	536854980	/nfs/dbraw/zinc/85/49/80/536854980.db2.gz	MSRLVKDTZNEBBQ-MOBKVPTQSA-N	0	0	455.507	3.559	50	30		JHEARN
COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cc(OC)ccc2OC)c1	ZINC000102714464	537073449	/nfs/dbraw/zinc/07/34/49/537073449.db2.gz	GWZYUDMIRXCKNX-JBCNATCCSA-N	0	0	450.447	3.635	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(I)c(O)c(OC)c1	ZINC000000627149	553714954	/nfs/dbraw/zinc/71/49/54/553714954.db2.gz	GPVDMLHUIBLJQU-KRWDZBQOSA-N	0	0	497.329	3.782	50	30		JHEARN
O=C1c2ccc([N+](=O)[O-])cc2N[C@H](c2ccc3c(c2)OCO3)N1/N=C/c1ccc2c(c1)OCO2	ZINC000000720037	553771510	/nfs/dbraw/zinc/77/15/10/553771510.db2.gz	MBMMYJJLVLQIFK-ZREPJCBASA-N	0	0	460.402	3.653	50	30		JHEARN
C=CCn1c(SCC(=O)NCCc2ccc(OC)cc2)nc2sc3c(c2c1=O)CCCC3	ZINC000000723848	553773248	/nfs/dbraw/zinc/77/32/48/553773248.db2.gz	ZGEQYIYHULFJDT-UHFFFAOYSA-N	0	0	469.632	3.982	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1F)c1ccc(Cl)cc1	ZINC000000906470	553838327	/nfs/dbraw/zinc/83/83/27/553838327.db2.gz	GOYUGWUNMJRYJK-NRFANRHFSA-N	0	0	458.917	3.780	50	30		JHEARN
O=C(c1ccccc1Br)N1CCN(C2=C(Cl)C(=O)c3ccccc3C2=O)CC1	ZINC000001101632	553908146	/nfs/dbraw/zinc/90/81/46/553908146.db2.gz	ULDAKXVLBCNQND-UHFFFAOYSA-N	0	0	459.727	3.737	50	30		JHEARN
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)N(Cc2ccc3c(c2)OCO3)C1=S	ZINC000001125721	553913216	/nfs/dbraw/zinc/91/32/16/553913216.db2.gz	STEMRPSVNUDFFP-QGZVFWFLSA-N	0	0	457.939	3.581	50	30		JHEARN
CCOc1cc(C=C2C(=O)c3ccccc3C2=O)cc(I)c1OCC(=O)OC	ZINC000001143681	553915875	/nfs/dbraw/zinc/91/58/75/553915875.db2.gz	HUNZVUVGNFCKPF-UHFFFAOYSA-N	0	0	492.265	3.704	50	30		JHEARN
COc1cc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2cccnc2)cc(OC)c1OC	ZINC000001155487	553918748	/nfs/dbraw/zinc/91/87/48/553918748.db2.gz	RNWRAYHVIQIISP-OAQYLSRUSA-N	0	0	464.474	3.787	50	30		JHEARN
C[C@H](C(=O)Oc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1)N1C(=O)c2ccccc2C1=O	ZINC000001248808	553937335	/nfs/dbraw/zinc/93/73/35/553937335.db2.gz	LACLIMROGGPSMX-OAHLLOKOSA-N	0	0	451.434	3.739	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2ccc(I)cc2)nnc1-c1cccnc1	ZINC000001429027	553970194	/nfs/dbraw/zinc/97/01/94/553970194.db2.gz	MPCTZOCGQFBQDF-UHFFFAOYSA-N	0	0	477.331	3.862	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000001460868	553975277	/nfs/dbraw/zinc/97/52/77/553975277.db2.gz	LNFJWNBQGAWCKO-AHYKXKOGSA-N	0	0	476.913	3.813	50	30		JHEARN
CCOc1ccc(N2C(=O)C[C@H](Sc3nc(N)c(C#N)c(-c4ccccc4)c3C#N)C2=O)cc1	ZINC000002151170	554069621	/nfs/dbraw/zinc/06/96/21/554069621.db2.gz	ZGFAQFMFMJMFKE-FQEVSTJZSA-N	0	0	469.526	3.897	50	30		JHEARN
COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(C(F)(F)F)c2)CC1	ZINC000002227003	554103837	/nfs/dbraw/zinc/10/38/37/554103837.db2.gz	LEHWXWIMEPPBCA-QGZVFWFLSA-N	0	0	455.440	3.755	50	30		JHEARN
CCOCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCCCCC2)SC1=S	ZINC000002238316	554108402	/nfs/dbraw/zinc/10/84/02/554108402.db2.gz	HSHWKEZRRPRHJW-RGEXLXHISA-N	0	0	474.652	3.574	50	30		JHEARN
CCOC(=O)[C@](O)(c1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c(OC)c1)C(F)(F)F	ZINC000002274815	554128479	/nfs/dbraw/zinc/12/84/79/554128479.db2.gz	AHNFRUGMUUGNMZ-GOSISDBHSA-N	0	0	487.299	3.956	50	30		JHEARN
COC(=O)c1ccc(/C=N/n2c(N)c(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)cc1	ZINC000002410928	554192021	/nfs/dbraw/zinc/19/20/21/554192021.db2.gz	OHPZQAFLVRZONR-DHRITJCHSA-N	0	0	491.554	3.730	50	30		JHEARN
CCOc1cc(CN=Nc2nc(Nc3cc(C)ccc3C)nc(N3CCOCC3)n2)ccc1O	ZINC000006089708	554504008	/nfs/dbraw/zinc/50/40/08/554504008.db2.gz	MRFALKWVNBEWSF-MFKUBSTISA-N	0	0	463.542	3.619	50	30		JHEARN
N#C[C@H](C(=O)c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1Cl)c1ccccn1	ZINC000006143197	554508783	/nfs/dbraw/zinc/50/87/83/554508783.db2.gz	FNUCQXFOJSIHGE-FQEVSTJZSA-N	0	0	451.935	3.972	50	30		JHEARN
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC(C)C)cc2)o1	ZINC000006143985	554509611	/nfs/dbraw/zinc/50/96/11/554509611.db2.gz	DQDRQTPFNALQNE-HSZRJFAPSA-N	0	0	468.550	3.676	50	30		JHEARN
CC(C)(C)c1ccc(OCC(=O)ONC(=N)c2cccc([N+](=O)[O-])c2)c(Br)c1	ZINC000006212362	554520075	/nfs/dbraw/zinc/52/00/75/554520075.db2.gz	KKTHWEQNRPLYMI-UHFFFAOYSA-N	0	0	450.289	3.897	50	30		JHEARN
N#CCOc1ccc(C2=NO[C@@H]3[C@@H]4C[C@H]([C@H]23)[C@H]2C(=O)N(c3sc5c(c3C#N)CCCC5)C(=O)[C@@H]42)cc1	ZINC000008773111	554672814	/nfs/dbraw/zinc/67/28/14/554672814.db2.gz	BXYFOYISGGQXRD-CPIFZSQSSA-N	0	0	498.564	3.576	50	30		JHEARN
CC1(C)SC(=S)N(/N=C/c2ccccc2O)[C@H]1N(O)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000008817785	554700876	/nfs/dbraw/zinc/70/08/76/554700876.db2.gz	ZTECHZGWLSWHCQ-YODDIOPGSA-N	0	0	461.525	3.996	50	30		JHEARN
COc1ccccc1N(CCC#N)C(=O)COC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O	ZINC000008824769	554712104	/nfs/dbraw/zinc/71/21/04/554712104.db2.gz	JWFFYMXOCCQAFK-UHFFFAOYSA-N	0	0	489.528	3.728	50	30		JHEARN
COC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)c1C	ZINC000008827123	554717145	/nfs/dbraw/zinc/71/71/45/554717145.db2.gz	KOLSAVXZRVRJLS-NRFANRHFSA-N	0	0	463.465	3.731	50	30		JHEARN
CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc1	ZINC000008827071	554717160	/nfs/dbraw/zinc/71/71/60/554717160.db2.gz	NECKHDABEGWBJY-DEOSSOPVSA-N	0	0	489.528	3.722	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@@H]1c1ccccc1	ZINC000008834775	554732823	/nfs/dbraw/zinc/73/28/23/554732823.db2.gz	OSBBUFDLGDDCBJ-CKNGIZQFSA-N	0	0	450.947	3.618	50	30		JHEARN
COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)cc1	ZINC000008845730	554743597	/nfs/dbraw/zinc/74/35/97/554743597.db2.gz	LRUNUBCBFPXORM-FKIZINRSSA-N	0	0	463.515	3.961	50	30		JHEARN
C=CCn1c(S[C@@H](C(=O)N2CCOCC2)c2ccccc2)nnc1-c1ccccc1OC	ZINC000008855642	554751363	/nfs/dbraw/zinc/75/13/63/554751363.db2.gz	KBLPVMIKCRTELM-OAQYLSRUSA-N	0	0	450.564	3.832	50	30		JHEARN
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)c1	ZINC000008859917	554756403	/nfs/dbraw/zinc/75/64/03/554756403.db2.gz	LRJNPTLIOCPMFY-JOCHJYFZSA-N	0	0	470.953	3.649	50	30		JHEARN
C[C@@H]1CN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2cccc(Cl)c2)C[C@@H](C)O1	ZINC000008871154	554766097	/nfs/dbraw/zinc/76/60/97/554766097.db2.gz	RRFQSTHCJTWXSZ-STXHMFSFSA-N	0	0	456.955	3.935	50	30		JHEARN
CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC(C)C)cc2)cc1	ZINC000008892623	554781018	/nfs/dbraw/zinc/78/10/18/554781018.db2.gz	YWGIFRKWWNHPPL-RUZDIDTESA-N	0	0	494.588	3.783	50	30		JHEARN
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)s1	ZINC000008896697	554786507	/nfs/dbraw/zinc/78/65/07/554786507.db2.gz	FHZJHYXSMMLOSK-OAQYLSRUSA-N	0	0	483.634	3.968	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)cc1C	ZINC000008926828	554824188	/nfs/dbraw/zinc/82/41/88/554824188.db2.gz	CJZHRRSTRDZFRJ-XMMPIXPASA-N	0	0	464.562	3.694	50	30		JHEARN
C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)O[C@H](C)C(=O)N2CCCC2)c1	ZINC000008980701	554846833	/nfs/dbraw/zinc/84/68/33/554846833.db2.gz	MHCKVIIENPORQI-QGZVFWFLSA-N	0	0	476.982	3.889	50	30		JHEARN
N#CCNS(=O)(=O)c1cccc(C(=O)N2CCC(c3nc4cc(Cl)ccc4s3)CC2)c1	ZINC000008993853	554854133	/nfs/dbraw/zinc/85/41/33/554854133.db2.gz	PAVOLWONBFSQRO-UHFFFAOYSA-N	0	0	474.995	3.771	50	30		JHEARN
CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nc(C)cc(C)c2C#N)c1	ZINC000009127175	554922125	/nfs/dbraw/zinc/92/21/25/554922125.db2.gz	QRBDXPKRBIGLCC-UHFFFAOYSA-N	0	0	467.016	3.985	50	30		JHEARN
COCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccc(C(C)(C)C)cc1	ZINC000009192370	554965299	/nfs/dbraw/zinc/96/52/99/554965299.db2.gz	BTNHBHOWZJETTQ-QFMPWRQOSA-N	0	0	483.572	3.904	50	30		JHEARN
C[C@H]1CN(S(=O)(=O)c2cccc(-c3csc(N=NCc4cccc(O)c4)n3)c2)C[C@H](C)O1	ZINC000009358821	555122879	/nfs/dbraw/zinc/12/28/79/555122879.db2.gz	WMJLSJGIRVOJPV-SWOZNEQSSA-N	0	0	472.592	3.760	50	30		JHEARN
C[C@@H](OC(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N)C(=O)NC(=O)NC1CC1	ZINC000009368626	555131929	/nfs/dbraw/zinc/13/19/29/555131929.db2.gz	VPCMLDHEHNDECA-SNVBAGLBSA-N	0	0	498.508	3.713	50	30		JHEARN
N#Cc1ccccc1NC(=O)COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccs1	ZINC000009402821	555160844	/nfs/dbraw/zinc/16/08/44/555160844.db2.gz	SXASAIJQXDCPHN-NRFANRHFSA-N	0	0	472.526	3.624	50	30		JHEARN
N#Cc1cccc(NC(=O)COC(=O)c2ccc(NS(=O)(=O)/C=C/c3ccccc3)cc2)c1	ZINC000009442111	555213833	/nfs/dbraw/zinc/21/38/33/555213833.db2.gz	SYHFLMAOEJBAIZ-BUHFOSPRSA-N	0	0	461.499	3.766	50	30		JHEARN
CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)c1C	ZINC000009463982	555234930	/nfs/dbraw/zinc/23/49/30/555234930.db2.gz	FIWNUTWPEFNQSO-UHFFFAOYSA-N	0	0	466.494	3.535	50	30		JHEARN
Cc1ccc(NCC(=O)Nc2sc3c(c2C#N)CCC3)cc1S(=O)(=O)N1CCCCC1	ZINC000009469036	555250358	/nfs/dbraw/zinc/25/03/58/555250358.db2.gz	USKZDMDGYFTGNC-UHFFFAOYSA-N	0	0	458.609	3.642	50	30		JHEARN
COC(=O)c1ccc2c(c1)nc(SCC(=O)Nc1ccccc1C#N)n(-c1ccccc1)c2=O	ZINC000013147553	555346383	/nfs/dbraw/zinc/34/63/83/555346383.db2.gz	ZDWDIRPVZXCHLO-UHFFFAOYSA-N	0	0	470.510	3.775	50	30		JHEARN
Cc1c(C)n(Cc2cccs2)c(NC(=O)CSc2nnc3nc(C)cc(C)n32)c1C#N	ZINC000009641300	555351589	/nfs/dbraw/zinc/35/15/89/555351589.db2.gz	BBYUFNKXXRMQQK-UHFFFAOYSA-N	0	0	451.581	3.872	50	30		JHEARN
C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(C#N)c(Cl)c3)cc2)C1	ZINC000013149604	555352893	/nfs/dbraw/zinc/35/28/93/555352893.db2.gz	PRGZKUJDMWKHQI-IYBDPMFKSA-N	0	0	489.981	3.674	50	30		JHEARN
C=CCOc1ccc(CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1OCC	ZINC000013322843	555376061	/nfs/dbraw/zinc/37/60/61/555376061.db2.gz	IQDJIUDZIABMGP-UHFFFAOYSA-N	0	0	450.988	3.810	50	30		JHEARN
Cc1c(C)n(C2CCCCC2)c(NC(=O)CSc2nnnn2-c2ccc(O)cc2)c1C#N	ZINC000009746760	555478761	/nfs/dbraw/zinc/47/87/61/555478761.db2.gz	ISSWVKQJXLDCHY-UHFFFAOYSA-N	0	0	451.556	3.894	50	30		JHEARN
CCCCOC(=O)c1ccc(N2C(=O)C[C@@H](SC(=NC#N)Nc3ccccc3)C2=O)cc1	ZINC000013573259	555511851	/nfs/dbraw/zinc/51/18/51/555511851.db2.gz	LJCTZFBHBXGTOC-LJQANCHMSA-N	0	0	450.520	3.767	50	30		JHEARN
C=CCN1C(=O)[C@@]2(SC1=S)[C@H](c1cccc(OC)c1)CN(C)[C@@]21c2cc(F)ccc2N(C)C1=O	ZINC000013576703	555515897	/nfs/dbraw/zinc/51/58/97/555515897.db2.gz	YQUCBZNVCRATCF-OWAUWMPXSA-N	0	0	497.617	3.520	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3cccs3)C2)[C@H]1c1ccc(OC)c(OC)c1	ZINC000019858228	555519180	/nfs/dbraw/zinc/51/91/80/555519180.db2.gz	XPYGHKKHRUEJIE-UZQPLGKSSA-N	0	0	497.569	3.699	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1	ZINC000019898526	555534106	/nfs/dbraw/zinc/53/41/06/555534106.db2.gz	YJZPVGOYRZVCRZ-XMMPIXPASA-N	0	0	478.589	3.903	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1	ZINC000019922371	555539802	/nfs/dbraw/zinc/53/98/02/555539802.db2.gz	JKBLWFSUMNMWEU-WTIAFYNJSA-N	0	0	461.514	3.629	50	30		JHEARN
N#C/C(C(=O)Nc1cccc(Cl)c1)=c1\s/c(=C/c2ccccc2)c(=O)n1-c1ccccc1	ZINC000013688478	555581685	/nfs/dbraw/zinc/58/16/85/555581685.db2.gz	QITKZAKJPBBHMJ-BSKLEVBYSA-N	0	0	457.942	3.694	50	30		JHEARN
COc1ccc(OC)c([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCn2ccnc2)c1	ZINC000013725676	555600338	/nfs/dbraw/zinc/60/03/38/555600338.db2.gz	BACPIUWQNZHVBR-FQEVSTJZSA-N	0	0	482.562	3.642	50	30		JHEARN
Cc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000020025016	555602928	/nfs/dbraw/zinc/60/29/28/555602928.db2.gz	OBMSSNADUVRNDU-OAQYLSRUSA-N	0	0	485.378	3.668	50	30		JHEARN
COCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1	ZINC000013801862	555621786	/nfs/dbraw/zinc/62/17/86/555621786.db2.gz	OEQMOXBXERJHBB-QFIPXVFZSA-N	0	0	457.578	3.849	50	30		JHEARN
C=CCOc1c(Cl)cc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OC	ZINC000014009382	555669099	/nfs/dbraw/zinc/66/90/99/555669099.db2.gz	DCAWQWBKLHNXGL-WQRHYEAKSA-N	0	0	455.898	3.753	50	30		JHEARN
CCC[C@@H](NC(=O)NCc1ccc(F)cc1)C(=O)OCC(=O)N(CCC#N)c1ccc(OCC)cc1	ZINC000014095944	555688686	/nfs/dbraw/zinc/68/86/86/555688686.db2.gz	NMRWAARVXFZGJR-HSZRJFAPSA-N	0	0	498.555	3.682	50	30		JHEARN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(F)c1	ZINC000020190782	555691697	/nfs/dbraw/zinc/69/16/97/555691697.db2.gz	UMCYMLNJGYUUBS-CYFNAFFESA-N	0	0	461.555	3.735	50	30		JHEARN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000020190634	555691720	/nfs/dbraw/zinc/69/17/20/555691720.db2.gz	LBYIMTCVYKHFHC-VIZZQPHQSA-N	0	0	488.562	3.504	50	30		JHEARN
COc1ccc(-c2nnc(SCC(=O)Nc3ccc(CC#N)cc3)n2C[C@@H]2CCCO2)cc1	ZINC000014136686	555704345	/nfs/dbraw/zinc/70/43/45/555704345.db2.gz	ROCSQXYGMHILDD-NRFANRHFSA-N	0	0	463.563	3.930	50	30		JHEARN
CCCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000020229284	555719707	/nfs/dbraw/zinc/71/97/07/555719707.db2.gz	KMGMIPKFEOTXLK-XMMPIXPASA-N	0	0	464.562	3.776	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(OC)c2)cc1	ZINC000020229087	555719788	/nfs/dbraw/zinc/71/97/88/555719788.db2.gz	NDUCRVDNKMHRHJ-RUZDIDTESA-N	0	0	492.572	3.561	50	30		JHEARN
C[C@@H](OC(=O)c1ccc(C#N)cc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl	ZINC000010807834	555741475	/nfs/dbraw/zinc/74/14/75/555741475.db2.gz	NVZNJVHGSUZBTL-OAHLLOKOSA-N	0	0	475.954	3.570	50	30		JHEARN
CCCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000020263532	555745826	/nfs/dbraw/zinc/74/58/26/555745826.db2.gz	YRKQVHQAFUJCCV-VWLOTQADSA-N	0	0	494.588	3.785	50	30		JHEARN
COCCCn1c(S[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)nc2cc(Cl)ccc2c1=O	ZINC000014248829	555752204	/nfs/dbraw/zinc/75/22/04/555752204.db2.gz	RFYFPLQMZQHOPZ-SPLOXXLWSA-N	0	0	450.992	3.621	50	30		JHEARN
C[NH+](C)CCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2[O-])[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000020309343	555766082	/nfs/dbraw/zinc/76/60/82/555766082.db2.gz	SBUHOMMDGJAFPB-OAQYLSRUSA-N	0	0	461.474	3.594	50	30		JHEARN
CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2[O-])[C@H]1c1ccccc1F	ZINC000020310286	555768414	/nfs/dbraw/zinc/76/84/14/555768414.db2.gz	XZWMOEMWXVUMGV-JOCHJYFZSA-N	0	0	456.514	3.850	50	30		JHEARN
CCCOc1ccc([C@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000020310416	555768861	/nfs/dbraw/zinc/76/88/61/555768861.db2.gz	ZCWFQIIRQMEYMP-VWLOTQADSA-N	0	0	494.588	3.790	50	30		JHEARN
N#Cc1ccc(N2CCC(C(=O)OCc3nc(-c4cccc(Br)c4)no3)CC2)nc1	ZINC000022226257	555885938	/nfs/dbraw/zinc/88/59/38/555885938.db2.gz	RVQCQGCDZOVERH-UHFFFAOYSA-N	0	0	468.311	3.726	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(O)c(OC)c1	ZINC000012139770	555916155	/nfs/dbraw/zinc/91/61/55/555916155.db2.gz	ZMPRRAIYBIUMFA-ZGFCVWDJSA-N	0	0	483.561	3.890	50	30		JHEARN
COc1ccc(NC(=O)c2ccccc2NC(=O)CN2CCN(Cc3ccc(C#N)cc3)CC2)cc1	ZINC000022919222	555973334	/nfs/dbraw/zinc/97/33/34/555973334.db2.gz	PRJCQMHWOPVYJI-UHFFFAOYSA-N	0	0	483.572	3.575	50	30		JHEARN
Cc1ccccc1NC(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2	ZINC000015835652	556020688	/nfs/dbraw/zinc/02/06/88/556020688.db2.gz	LMWUNGVLTRCADC-UHFFFAOYSA-N	0	0	452.580	3.680	50	30		JHEARN
CCN1C/C(=C\c2ccc(N3CCOCC3)cc2)C(=O)/C(=C\c2ccc(N3CCOCC3)cc2)C1	ZINC000023230514	556032740	/nfs/dbraw/zinc/03/27/40/556032740.db2.gz	KXLJHKYAPPXVLJ-GAHATOAQSA-N	0	0	473.617	3.731	50	30		JHEARN
Cc1c(C)n(Cc2ccco2)c(NC(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cn2)c1C#N	ZINC000012554758	556039540	/nfs/dbraw/zinc/03/95/40/556039540.db2.gz	SFXXAKKYEZVEDM-UHFFFAOYSA-N	0	0	499.618	3.528	50	30		JHEARN
COc1ccc(OCCN2CCN(CCC(=O)Nc3sc4c(c3C#N)CCCC4)CC2)cc1	ZINC000023333560	556043710	/nfs/dbraw/zinc/04/37/10/556043710.db2.gz	AGCSDDJCNHMSBU-UHFFFAOYSA-N	0	0	468.623	3.532	50	30		JHEARN
C=CCn1c(-c2ccc(F)cc2)nn(CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1=S	ZINC000023408874	556052223	/nfs/dbraw/zinc/05/22/23/556052223.db2.gz	QMHJXSWATKSOSJ-UHFFFAOYSA-N	0	0	487.626	3.679	50	30		JHEARN
C=CCn1c(COc2ccccc2-c2ccccc2)nnc1S[C@@H](C)C(=O)N1CCNC1=O	ZINC000012762620	556109662	/nfs/dbraw/zinc/10/96/62/556109662.db2.gz	SDVUEXYHOBYDAV-KRWDZBQOSA-N	0	0	463.563	3.743	50	30		JHEARN
C=CCn1c(SCc2c(C(=O)OC)sc(N)c2C(=O)OC)nc2sc(C)c(C)c2c1=O	ZINC000012777689	556111210	/nfs/dbraw/zinc/11/12/10/556111210.db2.gz	BQWLSDZTBRDKRQ-UHFFFAOYSA-N	0	0	479.605	3.770	50	30		JHEARN
C=CCn1c(SCC(=O)N[C@H](C)c2cc(OC)ccc2OC)nnc1[C@@H]1COc2ccccc2O1	ZINC000024924670	556163462	/nfs/dbraw/zinc/16/34/62/556163462.db2.gz	GWLIDANVDYHJOC-ZHRRBRCNSA-N	0	0	496.589	3.963	50	30		JHEARN
C[C@@H]1CCc2c(C#N)c(NC(=O)CN3C(=O)N[C@@](C)(c4ccc(Cl)cc4)C3=O)sc2C1	ZINC000012973988	556165804	/nfs/dbraw/zinc/16/58/04/556165804.db2.gz	QTSOABFVRBLYAV-IPQOISQHSA-N	0	0	456.955	3.804	50	30		JHEARN
COc1cc(-c2nc3n(n2)[C@@H](c2ccc4c(c2)OCO4)C2C(=O)CCCC2=N3)cc(OC)c1OC	ZINC000016943769	556181909	/nfs/dbraw/zinc/18/19/09/556181909.db2.gz	OMHMUCYGMLAKSJ-QFIPXVFZSA-N	0	0	476.489	3.722	50	30		JHEARN
CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1	ZINC000025637685	556228136	/nfs/dbraw/zinc/22/81/36/556228136.db2.gz	QFAPLTKNDUFJHC-UHFFFAOYSA-N	0	0	488.613	3.731	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cc(OC)c(OC)c(OC)c1	ZINC000017180131	556234404	/nfs/dbraw/zinc/23/44/04/556234404.db2.gz	QLUJEBAEWMHFFJ-JOCHJYFZSA-N	0	0	485.533	3.644	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccn1	ZINC000017532917	556262139	/nfs/dbraw/zinc/26/21/39/556262139.db2.gz	SHUOOULDQALPKB-FOVJLYNBSA-N	0	0	490.556	3.804	50	30		JHEARN
COc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000017887287	556270009	/nfs/dbraw/zinc/27/00/09/556270009.db2.gz	ORZCSGVZPMCBKW-RUZDIDTESA-N	0	0	494.588	3.783	50	30		JHEARN
COc1ccc(OC)c([C@H]2C3C(=O)C[C@@H](c4ccc(OC)c(OC)c4)CC3=Nc3ncnn32)c1	ZINC000018198064	556304696	/nfs/dbraw/zinc/30/46/96/556304696.db2.gz	RNOAOOOAKNHSEN-OWJWWREXSA-N	0	0	462.506	3.728	50	30		JHEARN
COc1ccc([C@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@@H]3c3ccccc3Cl)C2)cc1OC	ZINC000018198970	556306328	/nfs/dbraw/zinc/30/63/28/556306328.db2.gz	VHBYNTIBSVBZTO-LRTDBIEQSA-N	0	0	451.914	3.947	50	30		JHEARN
COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nnc(C)s2)cc1OC	ZINC000018213288	556311622	/nfs/dbraw/zinc/31/16/22/556311622.db2.gz	AKWUFBVUHABAKM-LJQANCHMSA-N	0	0	451.504	3.955	50	30		JHEARN
C=CCn1c(SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)nnc1-c1ccncc1	ZINC000013127972	556345553	/nfs/dbraw/zinc/34/55/53/556345553.db2.gz	ULLVQLLNRFVPBY-IBGZPJMESA-N	0	0	463.563	3.753	50	30		JHEARN
CN(CC(=O)Oc1ccc2cc(Br)ccc2c1)S(=O)(=O)c1ccccc1C#N	ZINC000029507488	556352562	/nfs/dbraw/zinc/35/25/62/556352562.db2.gz	KAGOALNKJHWLJC-UHFFFAOYSA-N	0	0	459.321	3.700	50	30		JHEARN
COc1ccc(OC)c(S(=O)(=O)N/N=C\c2ccc(OCc3cccc(F)c3)c(OC)c2)c1	ZINC000032575606	556445521	/nfs/dbraw/zinc/44/55/21/556445521.db2.gz	PRWXCVWJJWTBMN-QFEZKATASA-N	0	0	474.510	3.743	50	30		JHEARN
C[C@H](Sc1nnc(N2CCC(C)CC2)n1C[C@@H]1CCCO1)C(=O)Nc1ccc(C#N)cc1	ZINC000032876393	556519452	/nfs/dbraw/zinc/51/94/52/556519452.db2.gz	RVOZQLBSOFKDHD-PXNSSMCTSA-N	0	0	454.600	3.684	50	30		JHEARN
CC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)Nc1ncc(Cc2ccc(C#N)cc2)s1	ZINC000032907001	556531473	/nfs/dbraw/zinc/53/14/73/556531473.db2.gz	LCIJQAXKHVAPJH-FQEVSTJZSA-N	0	0	472.567	3.686	50	30		JHEARN
C[C@H](OC(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1)C(=O)N(CCC#N)c1ccccc1	ZINC000032947299	556562751	/nfs/dbraw/zinc/56/27/51/556562751.db2.gz	HZAYGPPNEJUQSY-PMACEKPBSA-N	0	0	483.590	3.742	50	30		JHEARN
O=c1[nH]c(=O)n(Cc2ccco2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1ccc(F)cc1)N2	ZINC000008680960	562951179	/nfs/dbraw/zinc/95/11/79/562951179.db2.gz	VUPUMPIRRCKDTH-UHFFFAOYSA-N	0	0	476.308	3.509	50	30	aggregator	JHEARN
CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000008694957	569593337	/nfs/dbraw/zinc/59/33/37/569593337.db2.gz	PELNAYZRXHVFHB-JOCHJYFZSA-N	0	0	452.551	3.878	50	30		JHEARN
NC1=C(c2nc3ccccc3c(=O)[nH]2)C(=O)CN1c1cc(C(F)(F)F)cc(C(F)(F)F)c1	ZINC000008717917	569596889	/nfs/dbraw/zinc/59/68/89/569596889.db2.gz	AGJXPPGSKVDIPZ-UHFFFAOYSA-N	0	0	454.330	3.677	50	30		JHEARN
N#Cc1cccc(NC(=O)Cn2nc3c(Sc4ccccc4)nc4ccccc4n3c2=O)c1	ZINC000033022314	569619341	/nfs/dbraw/zinc/61/93/41/569619341.db2.gz	CLHHFFYVVCQEHZ-UHFFFAOYSA-N	0	0	452.499	3.706	50	30		JHEARN
C=CCn1c2ncccc2nc(N2CCC(NC(=O)Nc3ccc(Br)c(C)c3)CC2)c1=O	ZINC000064579450	569620258	/nfs/dbraw/zinc/62/02/58/569620258.db2.gz	CVFAUDJGZOXKKV-UHFFFAOYSA-N	0	0	497.397	3.839	50	30		JHEARN
COc1cc2c(cc1OCCCN1CCOCC1)ncc(C#N)c2Nc1ccc2cn[nH]c2c1	ZINC000034394106	569640072	/nfs/dbraw/zinc/64/00/72/569640072.db2.gz	RITJETIJBGFZSI-UHFFFAOYSA-N	0	0	458.522	3.836	50	30		JHEARN
COc1ccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1S(=O)(=O)N1CCCC1	ZINC000034443002	569640081	/nfs/dbraw/zinc/64/00/81/569640081.db2.gz	OSHRZMZWWRLNCA-UHFFFAOYSA-N	0	0	457.548	3.608	50	30		JHEARN
C=C1[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)C[C@@H]1n1cnc2c1nc(N)[nH]c2=O	ZINC000034498392	569640283	/nfs/dbraw/zinc/64/02/83/569640283.db2.gz	KROVOOOAPHSWCR-FKBYEOEOSA-N	0	0	457.534	3.621	50	30		JHEARN
C=CCNC(=O)c1ccc(Oc2ccc(NS(=O)(=O)c3cc(C)ccc3NC(C)=O)cc2)nc1	ZINC000065063568	569656803	/nfs/dbraw/zinc/65/68/03/569656803.db2.gz	QFIMTIHGGYSKCD-UHFFFAOYSA-N	0	0	480.546	3.857	50	30		JHEARN
Cc1ccc(Cn2c3ncccc3nc(N3CCC(NC(=O)Nc4cccc(C#N)c4)CC3)c2=O)cc1	ZINC000065113345	569664961	/nfs/dbraw/zinc/66/49/61/569664961.db2.gz	ICMLKTYRRMYHLZ-UHFFFAOYSA-N	0	0	493.571	3.810	50	30		JHEARN
CC(=O)c1ccc(-c2ccc(C(=O)Nc3cccc(S(=O)(=O)N=C4CCCN4)c3)o2)cc1	ZINC000034887541	569668949	/nfs/dbraw/zinc/66/89/49/569668949.db2.gz	BWDMSPWRRQWSBV-UHFFFAOYSA-N	0	0	451.504	3.872	50	30		JHEARN
COc1ccc(C(=O)C2C(=O)C(=O)N(CC(OC)OC)[C@H]2c2cccc(Br)c2)cc1	ZINC000066088839	569676752	/nfs/dbraw/zinc/67/67/52/569676752.db2.gz	CKAKSIHLUITNLQ-IBGZPJMESA-N	0	0	476.323	3.655	50	30		JHEARN
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(C)cc(CN2CCOCC2)c1C	ZINC000066089581	569676932	/nfs/dbraw/zinc/67/69/32/569676932.db2.gz	YNVUUZWELBHOGJ-JOCHJYFZSA-N	0	0	468.594	3.626	50	30		JHEARN
O=C(CCSc1nc2ccccc2s1)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1	ZINC000035279071	569679420	/nfs/dbraw/zinc/67/94/20/569679420.db2.gz	AQFPDDZGBUYPFJ-UHFFFAOYSA-N	0	0	460.606	3.888	50	30		JHEARN
N#Cc1ccc(S(=O)(=O)NCc2ccnc(N3CCN(c4ccc(F)cc4)CC3)c2)cc1Cl	ZINC000068737939	569691911	/nfs/dbraw/zinc/69/19/11/569691911.db2.gz	IOIYADKVBSUGTJ-UHFFFAOYSA-N	0	0	485.972	3.551	50	30		JHEARN
CCc1nc(-c2cc(S(=O)(=O)N3CCC[C@H](C(=O)Nc4cccc(C#N)c4)C3)c(C)s2)no1	ZINC000085650305	569712481	/nfs/dbraw/zinc/71/24/81/569712481.db2.gz	MXVKJOWIALUNNA-INIZCTEOSA-N	0	0	485.591	3.580	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1F	ZINC000095346321	569722478	/nfs/dbraw/zinc/72/24/78/569722478.db2.gz	CXCDSEIHHHPNBZ-OAQYLSRUSA-N	0	0	480.452	3.608	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(F)cc2)cc1F	ZINC000096101599	569732726	/nfs/dbraw/zinc/73/27/26/569732726.db2.gz	BQKVTWUOAZBTPB-OAQYLSRUSA-N	0	0	453.445	3.839	50	30		JHEARN
CCCCCCCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2NCCO)SC1=S	ZINC000097946596	569746789	/nfs/dbraw/zinc/74/67/89/569746789.db2.gz	JMWMDGSOKNYGPF-SDXDJHTJSA-N	0	0	474.652	3.969	50	30		JHEARN
CCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccccc1	ZINC000097949536	569746888	/nfs/dbraw/zinc/74/68/88/569746888.db2.gz	OIJIENQSPVTMNR-GOSISDBHSA-N	0	0	474.627	3.706	50	30		JHEARN
COC(=O)C1=C(Nc2ccc(OC)c(OC)c2)SC(=Cc2cc(OC)cc(OC)c2)C1=O	ZINC000036257564	569758952	/nfs/dbraw/zinc/75/89/52/569758952.db2.gz	KQJZXSCOZVGMRU-VXLYETTFSA-N	0	0	457.504	3.875	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCc1ccc(OC)cc1)[C@@H]2c1ccc(C)o1	ZINC000100549762	569764203	/nfs/dbraw/zinc/76/42/03/569764203.db2.gz	TVFJNTPTSSVBRO-WVRMYWEISA-N	0	0	479.529	3.953	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1sccc1C	ZINC000100673358	569766588	/nfs/dbraw/zinc/76/65/88/569766588.db2.gz	RSSMZKWVGLGUFM-UCNVEGJOSA-N	0	0	481.570	3.999	50	30		JHEARN
C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(C(=O)c2ccccc2)cc1	ZINC000100874628	569773537	/nfs/dbraw/zinc/77/35/37/569773537.db2.gz	HZRHCLRGDXXUAK-LCUIJRPUSA-N	0	0	477.567	3.508	50	30		JHEARN
C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(Oc2ccccc2)cc1	ZINC000100875739	569773647	/nfs/dbraw/zinc/77/36/47/569773647.db2.gz	WWBXZYVOZHKDNT-BZZOAKBMSA-N	0	0	463.540	3.517	50	30		JHEARN
CCOc1ccc([C@H]2[C@@H](C(=O)OC)C(=O)C(C(=O)OC)[C@H](c3ccc(C#N)cc3)C2(C#N)C#N)cc1	ZINC000100914960	569775636	/nfs/dbraw/zinc/77/56/36/569775636.db2.gz	MAIWVGLDMMNKHL-VJBWXMMDSA-N	0	0	485.496	3.646	50	30		JHEARN
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Br)c2)cc1	ZINC000101100190	569782646	/nfs/dbraw/zinc/78/26/46/569782646.db2.gz	UMSQUZRIWCFYKU-MRJHHRETSA-N	0	0	485.378	3.511	50	30		JHEARN
Cc1ccc(S(=O)(=O)N/N=C(/C[C@H]2C(=O)Oc3ccccc32)c2cccc([N+](=O)[O-])c2)cc1	ZINC000101127021	569783828	/nfs/dbraw/zinc/78/38/28/569783828.db2.gz	AJTFDLMYDCDHCX-CCCHMHNHSA-N	0	0	465.487	3.679	50	30		JHEARN
CCOC(=O)[C@@H]1[C@H](c2ccccc2)[C@H](C(=O)OCC)C(N=Nc2ccc([N+](=O)[O-])cc2)C[C@]1(C)O	ZINC000101126282	569783860	/nfs/dbraw/zinc/78/38/60/569783860.db2.gz	APCTVGNZYXWDIB-VNTVQHAVSA-N	0	0	483.521	3.660	50	30		JHEARN
N#CCOc1ccc(C2=NO[C@@H]3[C@@H]4C[C@H]([C@H]23)[C@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]42)cc1	ZINC000101270019	569788615	/nfs/dbraw/zinc/78/86/15/569788615.db2.gz	VVZOMEOMYHNZLO-DJIXWYQQSA-N	0	0	481.430	3.782	50	30		JHEARN
C=CCn1c(=O)c2sc(N3CCCC3)nc2nc1SCC(=O)Nc1ccc(F)c(F)c1	ZINC000040454815	569829577	/nfs/dbraw/zinc/82/95/77/569829577.db2.gz	XCLODTFTFNKCPU-UHFFFAOYSA-N	0	0	463.535	3.648	50	30		JHEARN
COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)c1ccccc1NC=CC(=O)C(F)(F)F	ZINC000103104862	569832871	/nfs/dbraw/zinc/83/28/71/569832871.db2.gz	CLFDVQHTHNSHID-BZYZDCJZSA-N	0	0	481.383	3.844	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)c(OC)c2)c(C)c1	ZINC000103914878	569838931	/nfs/dbraw/zinc/83/89/31/569838931.db2.gz	KGIHTLRBHXGEIX-ZHHPLPSFSA-N	0	0	460.486	3.735	50	30		JHEARN
COc1cc(C(=O)N=C(NC[C@H]2CCCO2)Nc2cccc(Br)c2)cc(OC)c1OC	ZINC000046132818	569845014	/nfs/dbraw/zinc/84/50/14/569845014.db2.gz	AXCYUGFBCZKRJH-QGZVFWFLSA-N	0	0	492.370	3.852	50	30		JHEARN
C=CCN1C(=O)[C@]2(SC1=S)[C@H](c1cccc(F)c1)CN(C)[C@@]21c2cc(F)ccc2N(C)C1=O	ZINC000106021632	569853782	/nfs/dbraw/zinc/85/37/82/569853782.db2.gz	UXQCSAHOXKOJMJ-NTUVXCKYSA-N	0	0	485.581	3.651	50	30		JHEARN
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(OC)c1OC	ZINC000229938573	570042540	/nfs/dbraw/zinc/04/25/40/570042540.db2.gz	SZIDGDDCGRMEME-YEEBJNCVSA-N	0	0	471.550	3.659	50	30		JHEARN
C=CCC[C@H](O)CN(CCOC)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1	ZINC000245280000	570061773	/nfs/dbraw/zinc/06/17/73/570061773.db2.gz	LXMOYNFEOQHFJI-NZQKXSOJSA-N	0	0	476.614	3.668	50	30		JHEARN
C=C(C)CN1c2ccccc2[C@@]2([NH2+][C@H](Cc3ccccc3)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)C1=O	ZINC000248234092	570076474	/nfs/dbraw/zinc/07/64/74/570076474.db2.gz	LWGMZSXGBRSPCX-QUOGVSKYSA-N	0	0	477.564	3.825	50	30		JHEARN
C=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@]2(C)[C@@H]1C[C@@H](OC(C)=O)C1=CCOC1=O	ZINC000252428095	570080337	/nfs/dbraw/zinc/08/03/37/570080337.db2.gz	PUIQSQQJZQROJF-PUFKYLQASA-N	0	0	476.566	3.675	50	30		JHEARN
Cc1cccc(N2C(=NC(=O)c3ccc(Br)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000252607336	570085594	/nfs/dbraw/zinc/08/55/94/570085594.db2.gz	HARCZTWHTBQRQI-IRXDYDNUSA-N	0	0	465.394	3.673	50	30		JHEARN
COc1cc(OC)nc(C(=NN=C(c2ccccc2)c2nc(OC)cc(OC)n2)c2ccccc2)n1	ZINC000252624719	570088057	/nfs/dbraw/zinc/08/80/57/570088057.db2.gz	PTPWMIWWYIKORR-UHFFFAOYSA-N	0	0	484.516	3.591	50	30		JHEARN
COCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)c1=NC(=O)c1ccc(Cl)cc1Cl	ZINC000252670554	570092044	/nfs/dbraw/zinc/09/20/44/570092044.db2.gz	KYZFHONBONLMAG-UHFFFAOYSA-N	0	0	496.354	3.914	50	30		JHEARN
COC(=O)[C@@H]1CCCN1C(=O)CO/N=C1\C=C2CC[C@@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	ZINC000253498863	570100701	/nfs/dbraw/zinc/10/07/01/570100701.db2.gz	ADIJLNHTNIIQSP-IOSVMPJASA-N	0	0	472.626	3.847	50	30	biogenic	JHEARN
CC(=O)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](OC(C)=O)C[C@@]21C	ZINC000253533936	570103436	/nfs/dbraw/zinc/10/34/36/570103436.db2.gz	UXIOOFFEDDGBOZ-BBRKFMRASA-N	0	0	460.542	3.922	50	30		JHEARN
CCCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C	ZINC000253617964	570105159	/nfs/dbraw/zinc/10/51/59/570105159.db2.gz	DGYSDXLCLKPUBR-OXZHHJPLSA-N	0	0	486.605	3.870	50	30		JHEARN
COC(=O)c1ccc(C=Nn2c(N)c(S(=O)(=O)c3cccc(C)c3)c3nc4ccccc4nc32)cc1	ZINC000334158214	570184190	/nfs/dbraw/zinc/18/41/90/570184190.db2.gz	YMXXPBAYYPKRHQ-OLLLEEFCSA-N	0	0	499.552	3.759	50	30		JHEARN
CCOc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000009280125	124081299	/nfs/dbraw/zinc/08/12/99/124081299.db2.gz	XIKCJYXMXYMDNH-IUKMQXEJSA-N	0	0	490.556	3.976	50	30		JHEARN
N#Cc1cc(Br)c(OC(=O)COc2ccc([N+](=O)[O-])cc2)c(Br)c1	ZINC000001049808	194009563	/nfs/dbraw/zinc/00/95/63/194009563.db2.gz	ZHIPBIAWYHLLLQ-UHFFFAOYSA-N	0	0	456.046	3.976	50	30		JHEARN
O=C(Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000003309524	194276252	/nfs/dbraw/zinc/27/62/52/194276252.db2.gz	MFIGLVAYLILQGA-UHFFFAOYSA-N	0	0	450.904	3.751	50	30		JHEARN
C=CCn1c(=O)c2c(nc1SCC(=O)N1CC(=O)Nc3ccccc31)sc1c2CCCCC1	ZINC000003318829	194280018	/nfs/dbraw/zinc/28/00/18/194280018.db2.gz	VKCQRJIHMKMOQT-UHFFFAOYSA-N	0	0	480.615	3.990	50	30		JHEARN
N#Cc1cccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2)C3=O)c1	ZINC000003360346	194300130	/nfs/dbraw/zinc/30/01/30/194300130.db2.gz	SLRZJUQMKJIATN-UHFFFAOYSA-N	0	0	459.845	3.808	50	30		JHEARN
CC(C)[C@@](C)(C#N)NC(=O)CSc1nc2ccc(Br)cc2c(=O)n1Cc1ccco1	ZINC000003374213	194306892	/nfs/dbraw/zinc/30/68/92/194306892.db2.gz	NLKJHRAKFMMSCF-OAQYLSRUSA-N	0	0	489.395	3.947	50	30		JHEARN
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@H](C)C(=O)Nc3ccc(C#N)cc3)n2C)c1	ZINC000003408645	194314831	/nfs/dbraw/zinc/31/48/31/194314831.db2.gz	QCGYFYDSEZWVMF-MRXNPFEDSA-N	0	0	498.634	3.504	50	30		JHEARN
COc1ccccc1N(CCC#N)C(=O)COC(=O)c1c(C)nn(-c2ccccc2)c1Cl	ZINC000003423811	194319674	/nfs/dbraw/zinc/31/96/74/194319674.db2.gz	QJHJZIXLFDCTBQ-UHFFFAOYSA-N	0	0	452.898	3.946	50	30		JHEARN
CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(NC(=O)[C@@H](C)Oc2ccc(C#N)cc2)c1	ZINC000009127189	194553715	/nfs/dbraw/zinc/55/37/15/194553715.db2.gz	IELCQLYGCLNSEM-LJQANCHMSA-N	0	0	484.622	3.985	50	30		JHEARN
COc1cc(/C=C2/SC(=S)N(N)C2=O)cc(Br)c1OCc1ccc(C#N)cc1	ZINC000009235028	194621441	/nfs/dbraw/zinc/62/14/41/194621441.db2.gz	PYVSOJKCDNGWCG-LZYBPNLTSA-N	0	0	476.377	3.983	50	30		JHEARN
CCCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1cccc(OC)c1	ZINC000009222214	194606834	/nfs/dbraw/zinc/60/68/34/194606834.db2.gz	SGTPTNLSQQBZTO-BYNJWEBRSA-N	0	0	455.518	3.769	50	30		JHEARN
N#Cc1c(NC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)sc2c1CCC2	ZINC000009791445	194966756	/nfs/dbraw/zinc/96/67/56/194966756.db2.gz	OUMPYJQNWCBNIR-UHFFFAOYSA-N	0	0	456.527	3.543	50	30		JHEARN
N#Cc1c(NC(=O)COC(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)sc2c1CCC2	ZINC000009963018	195039867	/nfs/dbraw/zinc/03/98/67/195039867.db2.gz	RCWNLDGZQZQRBI-UHFFFAOYSA-N	0	0	481.555	3.705	50	30		JHEARN
C=CCn1c(S[C@H](C)C(=O)Nc2sc3c(c2C(N)=O)CCC3)nnc1-c1ccoc1C	ZINC000012601005	195046297	/nfs/dbraw/zinc/04/62/97/195046297.db2.gz	ACUNXLCTZXOZFY-GFCCVEGCSA-N	0	0	457.581	3.801	50	30		JHEARN
C=CCn1c(SCC(=O)c2cc3c4c(c2)CCCN4C(=O)C3)nnc1[C@H]1COc2ccccc2O1	ZINC000012684652	195085552	/nfs/dbraw/zinc/08/55/52/195085552.db2.gz	YKLGYTYXOPVUFD-JOCHJYFZSA-N	0	0	488.569	3.787	50	30		JHEARN
CC(=O)OCC(=O)[C@@]12O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)[C@@]4(Br)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C	ZINC000012877360	195166841	/nfs/dbraw/zinc/16/68/41/195166841.db2.gz	KUOJQAZLNDYULZ-BCIISTATSA-N	0	0	487.406	3.735	50	30	biogenic	JHEARN
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(-c3ccc(Cl)cc3)o2)CC1	ZINC000012896598	195175548	/nfs/dbraw/zinc/17/55/48/195175548.db2.gz	USZDJRFMVZVRJU-UHFFFAOYSA-N	0	0	455.923	3.618	50	30		JHEARN
COc1cc(C(=O)/C=C/c2cnc3c(c2)c(C)nn3[C@@H]2CCS(=O)(=O)C2)ccc1OC(F)F	ZINC000062590186	195425432	/nfs/dbraw/zinc/42/54/32/195425432.db2.gz	VYRRIAMVHNDGRO-LLCTXKFZSA-N	0	0	477.489	3.605	50	30		JHEARN
N=C(NN=Cc1ccc2c(c1)OCO2)S[C@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1=O	ZINC000102437159	130131502	/nfs/dbraw/zinc/13/15/02/130131502.db2.gz	FTQJIXUGLHTOFJ-KSVWHXBKSA-N	0	0	465.318	3.646	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(Br)cc2)cc1	ZINC000102507849	130162034	/nfs/dbraw/zinc/16/20/34/130162034.db2.gz	QRMJUYCEHNSSIW-LFVOPCPISA-N	0	0	460.324	3.916	50	30		JHEARN
CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000102524511	130176926	/nfs/dbraw/zinc/17/69/26/130176926.db2.gz	ONSOLDFIUWHBER-NPJIAGGLSA-N	0	0	478.589	3.710	50	30		JHEARN
CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OC)cc2C)=C(O)C(=O)N1CCCN1CCOCC1	ZINC000102531298	130185025	/nfs/dbraw/zinc/18/50/25/130185025.db2.gz	QXXKTPPLZBVWAK-IUKMQXEJSA-N	0	0	494.588	3.546	50	30		JHEARN
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)s1	ZINC000102540843	130196423	/nfs/dbraw/zinc/19/64/23/130196423.db2.gz	DOJAORMTSPJZJQ-GHNGSUTGSA-N	0	0	450.476	3.685	50	30		JHEARN
CCc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000102547165	130201361	/nfs/dbraw/zinc/20/13/61/130201361.db2.gz	FEOWMFDDINMKAQ-ZHHPLPSFSA-N	0	0	452.526	3.532	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@@H]2c2ccc(Cl)cc2Cl)cc1	ZINC000102563654	130211364	/nfs/dbraw/zinc/21/13/64/130211364.db2.gz	FSQWFCPMNKEDLO-YDJIHCHBSA-N	0	0	480.344	3.823	50	30		JHEARN
CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccncc2)c1	ZINC000102568595	130213563	/nfs/dbraw/zinc/21/35/63/130213563.db2.gz	GKQQHQAYGYYKFC-SBXHHDGASA-N	0	0	472.497	3.873	50	30		JHEARN
CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCOC)c1	ZINC000102655212	130233439	/nfs/dbraw/zinc/23/34/39/130233439.db2.gz	CEFVADQTJKLJKP-AYWGPLOBSA-N	0	0	467.518	3.705	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(OC)c(OC)c2)cc1OC	ZINC000102701656	130247662	/nfs/dbraw/zinc/24/76/62/130247662.db2.gz	GMLRGEKXOAAKLO-MOBKVPTQSA-N	0	0	480.473	3.644	50	30		JHEARN
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@@H]2c2ccc(O)cc2)nc1C	ZINC000102703505	130249248	/nfs/dbraw/zinc/24/92/48/130249248.db2.gz	BLCYPBGZJZXAQB-WOOAAIBNSA-N	0	0	494.525	3.887	50	30		JHEARN
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccc(N(C)C)cc3)ccc2O1	ZINC000102771151	130295485	/nfs/dbraw/zinc/29/54/85/130295485.db2.gz	ZVUYFBHLURVUES-ONDFOOFZSA-N	0	0	486.572	3.785	50	30		JHEARN
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(Cl)cc2)cc1	ZINC000102801105	130310152	/nfs/dbraw/zinc/31/01/52/130310152.db2.gz	WYVRVEFOIFSOCO-JBCNATCCSA-N	0	0	482.945	3.922	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccc(Br)c1	ZINC000102864631	130336439	/nfs/dbraw/zinc/33/64/39/130336439.db2.gz	KKKNENQTXIPZJP-LFVOPCPISA-N	0	0	460.324	3.916	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(O)c(OC)c1	ZINC000102868270	130341385	/nfs/dbraw/zinc/34/13/85/130341385.db2.gz	DHNVITJJJFWSJU-MOBKVPTQSA-N	0	0	455.507	3.646	50	30		JHEARN
O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(Cl)c1	ZINC000102878727	130352619	/nfs/dbraw/zinc/35/26/19/130352619.db2.gz	LCJLZLMYTGGQOI-MOBKVPTQSA-N	0	0	466.921	3.840	50	30		JHEARN
COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)c1	ZINC000102882694	130361351	/nfs/dbraw/zinc/36/13/51/130361351.db2.gz	VZKVDHJAAZZCAW-GOBYDPEUSA-N	0	0	473.529	3.727	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCOC)cc1OCC	ZINC000102886095	130367592	/nfs/dbraw/zinc/36/75/92/130367592.db2.gz	GKWNHMMVXXJTDG-SBXHHDGASA-N	0	0	497.544	3.713	50	30		JHEARN
CCOc1cc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCOC)ccc1O	ZINC000102897553	130379801	/nfs/dbraw/zinc/37/98/01/130379801.db2.gz	PSAHYWJCNINIOY-AYWGPLOBSA-N	0	0	469.534	3.894	50	30		JHEARN
COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1OC	ZINC000102925576	130396112	/nfs/dbraw/zinc/39/61/12/130396112.db2.gz	UOLRVXQENMHWII-UGYXAWDVSA-N	0	0	457.910	3.958	50	30		JHEARN
C#CCOC[C@@H](O)CN(CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1F	ZINC000036302697	518300957	/nfs/dbraw/zinc/30/09/57/518300957.db2.gz	BSQSXHIPFXZPHH-QFIPXVFZSA-N	0	0	499.558	3.964	50	30		JHEARN
C#CCOc1cc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3ccc(C)cc3)n2)ccc1OC	ZINC000021726834	518319817	/nfs/dbraw/zinc/31/98/17/518319817.db2.gz	SHQVLJPBWMZCCB-HXUWFJFHSA-N	0	0	480.528	3.836	50	30		JHEARN
C#CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3ccc(OC)cc3)n2)cc1	ZINC000015670212	518329552	/nfs/dbraw/zinc/32/95/52/518329552.db2.gz	WVEVINSBMQIKMB-OAQYLSRUSA-N	0	0	466.501	3.527	50	30		JHEARN
C=CCC(O)(CC=C)CNC(=O)CC[C@@]1(Cc2ccc(OC)c3ccccc23)CCC(=O)N1	ZINC000014882513	518686100	/nfs/dbraw/zinc/68/61/00/518686100.db2.gz	BRCYHRJDGRCPON-SANMLTNESA-N	0	0	450.579	3.819	50	30		JHEARN
C=CCCC(=O)NCc1cc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc(C(=O)OC)c1	ZINC000011790103	518694527	/nfs/dbraw/zinc/69/45/27/518694527.db2.gz	HWICKOKXSAQUHZ-UHFFFAOYSA-N	0	0	470.469	3.875	50	30		JHEARN
C=CCN(CC(=O)N1CCCN(c2ccc(-c3ccc(C)cc3)nn2)CC1)C(=O)c1cccc(F)c1	ZINC000036071270	518747786	/nfs/dbraw/zinc/74/77/86/518747786.db2.gz	CGWCLSHVYPYLJA-UHFFFAOYSA-N	0	0	487.579	3.958	50	30		JHEARN
C=CCN(CC(=O)N1CCCN(c2ccc(-c3ccc(C)cc3)nn2)CC1)C(=O)c1ccc(F)cc1	ZINC000036071259	518747803	/nfs/dbraw/zinc/74/78/03/518747803.db2.gz	FPPNWUSDBVXQEG-UHFFFAOYSA-N	0	0	487.579	3.958	50	30		JHEARN
C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1)C[C@H](O)COC(C)C	ZINC000036309004	518751145	/nfs/dbraw/zinc/75/11/45/518751145.db2.gz	CQAYQWHJKFKGMT-URXFXBBRSA-N	0	0	472.651	3.835	50	30		JHEARN
C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C[C@@H](O)COC(C)C	ZINC000036309873	518751308	/nfs/dbraw/zinc/75/13/08/518751308.db2.gz	HWMZBTBNHYVFDS-OFNKIYASSA-N	0	0	476.614	3.666	50	30		JHEARN
C=CCN(CC(=O)Nc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)cc1)C(=O)CC	ZINC000036013531	518757466	/nfs/dbraw/zinc/75/74/66/518757466.db2.gz	YXHPTMKMFRAQBY-UHFFFAOYSA-N	0	0	467.545	3.543	50	30		JHEARN
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)C=Cc2ccc(C)cc2)cc1	ZINC000035681114	518772485	/nfs/dbraw/zinc/77/24/85/518772485.db2.gz	LUHVWPYPTCDYKU-GDNBJRDFSA-N	0	0	455.605	3.884	50	30		JHEARN
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)OCC(=O)NCC)ccc1Cl	ZINC000003500655	518811387	/nfs/dbraw/zinc/81/13/87/518811387.db2.gz	SMTSVACFRRYCJJ-UHFFFAOYSA-N	0	0	471.362	3.668	50	30		JHEARN
C=CCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2C[C@H](C)C[C@@H](C)C2)SC1=S	ZINC000026458694	518824904	/nfs/dbraw/zinc/82/49/04/518824904.db2.gz	XQMGFSJEASRBES-QIWHAVBOSA-N	0	0	454.621	3.872	50	30		JHEARN
C=CCN1C(=O)/C(=C/c2c(Oc3ccccc3OC)nc3ccccn3c2=O)SC1=S	ZINC000009210010	518824993	/nfs/dbraw/zinc/82/49/93/518824993.db2.gz	JASSHDCKXWSDJW-LGMDPLHJSA-N	0	0	451.529	3.883	50	30		JHEARN
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C(=O)OCC)cc2)S/C1=N/c1ccc(O)cc1	ZINC000013661513	518843187	/nfs/dbraw/zinc/84/31/87/518843187.db2.gz	MIWDFAUMRQGEOW-ZSMQMEODSA-N	0	0	453.520	3.715	50	30		JHEARN
C=CCN1C2=C(C(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2)[C@H](c2ccccc2Cl)NC1=O	ZINC000034791862	518854395	/nfs/dbraw/zinc/85/43/95/518854395.db2.gz	OTJRVOVLZRFQGU-QHCPKHFHSA-N	0	0	464.953	3.944	50	30		JHEARN
C=CCN1C2=C(C(=O)N(C[C@@H]3CCCO3)C2)[C@@H](c2cccc(OCc3ccccc3)c2)NC1=O	ZINC000035843493	518856148	/nfs/dbraw/zinc/85/61/48/518856148.db2.gz	WVLYPMMZHCGDOP-WIOPSUGQSA-N	0	0	459.546	3.793	50	30		JHEARN
C=CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(OCC)cc1)=C(O)C(=O)N2C[C@@H]1CCCO1	ZINC000002489186	518877399	/nfs/dbraw/zinc/87/73/99/518877399.db2.gz	QPWLPRDJRLGHQO-MMTVBGGISA-N	0	0	488.540	3.529	50	30		JHEARN
C=CCNC(=O)[C@H]1CCCN(C(=O)c2cccc(NS(=O)(=O)c3c(C)cc(C)cc3C)c2)C1	ZINC000021710514	518929983	/nfs/dbraw/zinc/92/99/83/518929983.db2.gz	ZIWWNKDLNHODFO-NRFANRHFSA-N	0	0	469.607	3.567	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Cl)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	ZINC000016700160	518970417	/nfs/dbraw/zinc/97/04/17/518970417.db2.gz	ADSQAJNQGIYYIY-VOSMRYOYSA-N	0	0	480.973	3.626	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Cl)c3)c(=O)n2[C@@H]1c1ccccc1	ZINC000001822560	518970642	/nfs/dbraw/zinc/97/06/42/518970642.db2.gz	JWDNCBCFEBYQRU-LUDQZLGDSA-N	0	0	450.947	3.618	50	30		JHEARN
C=CCO[C@H]1[C@H](NC(=O)COC)c2ccccc2C12CCN(C(=O)c1ccccc1SC)CC2	ZINC000011786406	518999881	/nfs/dbraw/zinc/99/98/81/518999881.db2.gz	QEYJEDKQSOSOGN-RPBOFIJWSA-N	0	0	480.630	3.971	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2OC)cc1	ZINC000020358058	519018331	/nfs/dbraw/zinc/01/83/31/519018331.db2.gz	TWAGTYCQBMJSOQ-RUZDIDTESA-N	0	0	492.572	3.561	50	30		JHEARN
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(F)cc4)c(=O)n32)cc1	ZINC000002189759	519041417	/nfs/dbraw/zinc/04/14/17/519041417.db2.gz	HMRWDRMMKZWHIW-FQWPPLDYSA-N	0	0	478.545	3.502	50	30		JHEARN
C=CCc1ccccc1OC[C@@H](O)CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O	ZINC000024095230	519144996	/nfs/dbraw/zinc/14/49/96/519144996.db2.gz	OQYUILHXLRFETA-CUBQBAPOSA-N	0	0	456.542	3.845	50	30		JHEARN
C=CCn1c(=O)c2c(-c3ccccc3Cl)csc2nc1SCC(=O)N1CCOCC1	ZINC000000630220	519154754	/nfs/dbraw/zinc/15/47/54/519154754.db2.gz	YMQAKTYGVDSGGQ-UHFFFAOYSA-N	0	0	461.996	3.915	50	30		JHEARN
C=CCn1c(C)cc(-c2csc(NC(=O)CN(C)S(=O)(=O)c3cccs3)n2)c1C	ZINC000010255917	519166974	/nfs/dbraw/zinc/16/69/74/519166974.db2.gz	KKUQHERBJBWXJL-UHFFFAOYSA-N	0	0	450.611	3.735	50	30		JHEARN
C=CCn1c(C)nnc1SCC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl	ZINC000009544503	519172686	/nfs/dbraw/zinc/17/26/86/519172686.db2.gz	FXKNSQGHYBSLJQ-UHFFFAOYSA-N	0	0	484.047	3.721	50	30		JHEARN
C=CCn1c(CC(=O)Nc2ccc(C)cc2C)nnc1SCC(=O)N1CCc2ccccc21	ZINC000009303140	519173880	/nfs/dbraw/zinc/17/38/80/519173880.db2.gz	BOQNQQFCLVOXRH-UHFFFAOYSA-N	0	0	461.591	3.944	50	30		JHEARN
C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cc(C)ccc1OC	ZINC000016447497	519177355	/nfs/dbraw/zinc/17/73/55/519177355.db2.gz	IHBUBMBIYSKSCU-UHFFFAOYSA-N	0	0	483.569	3.624	50	30		JHEARN
C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)c1cc(C)n(-c2nc[nH]n2)c1C	ZINC000009954668	519187318	/nfs/dbraw/zinc/18/73/18/519187318.db2.gz	UHPHFSNAHQFBLU-UHFFFAOYSA-N	0	0	463.567	3.852	50	30		JHEARN
C=CCn1c(SCC(=O)N2CCc3ccccc3C2)nnc1[C@@H](C)NC(=O)c1ccccc1	ZINC000009263240	519202648	/nfs/dbraw/zinc/20/26/48/519202648.db2.gz	VWUVYJRIDDBCLP-GOSISDBHSA-N	0	0	461.591	3.632	50	30		JHEARN
C=CCn1c(SCC(=O)N2CCN(c3ccccc3F)CC2)nnc1[C@@H]1COc2ccccc2O1	ZINC000009208850	519202947	/nfs/dbraw/zinc/20/29/47/519202947.db2.gz	DXFGSDRMJZCGRQ-QFIPXVFZSA-N	0	0	495.580	3.557	50	30		JHEARN
C=CCn1c(SCC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)nnc1[C@@H]1COc2ccccc2O1	ZINC000009579102	519204842	/nfs/dbraw/zinc/20/48/42/519204842.db2.gz	IKHRWGIXFFENKH-KKSFZXQISA-N	0	0	491.573	3.833	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)nnc1-c1ccoc1C	ZINC000003386038	519218706	/nfs/dbraw/zinc/21/87/06/519218706.db2.gz	DQXODOAREURTPN-UHFFFAOYSA-N	0	0	487.607	3.548	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nc2nc(N(CC)CC)sc2c1=O	ZINC000065320054	519219142	/nfs/dbraw/zinc/21/91/42/519219142.db2.gz	VRRJAWUEOAGROX-UHFFFAOYSA-N	0	0	489.623	3.633	50	30		JHEARN
C=CCn1c2ccccc2nc1SCC(=O)Nc1sc(C(N)=O)c(C)c1C(=O)OCC	ZINC000011650951	519266922	/nfs/dbraw/zinc/26/69/22/519266922.db2.gz	SUSXXLZJQIBMMW-UHFFFAOYSA-N	0	0	458.565	3.599	50	30		JHEARN
C=CCn1c2ccccc2nc1S[C@@H](C)C(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C	ZINC000009683494	519269585	/nfs/dbraw/zinc/26/95/85/519269585.db2.gz	GUHHENIKAVHYGW-INIZCTEOSA-N	0	0	458.609	3.900	50	30		JHEARN
CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc32)o1	ZINC000002616579	519829004	/nfs/dbraw/zinc/82/90/04/519829004.db2.gz	VEJBBGJWJUIJOL-VWLOTQADSA-N	0	0	488.573	3.641	50	30		JHEARN
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OCC)cc1	ZINC000033834357	520255464	/nfs/dbraw/zinc/25/54/64/520255464.db2.gz	HUYPFNZYJFMTMZ-VZPUWSDOSA-N	0	0	485.577	3.668	50	30		JHEARN
CC1(C)CC2=C(C(=O)C1)[C@@](NS(=O)(=O)c1ccc(N)cc1)(C(F)(F)F)C(=O)N2c1ccccc1	ZINC000009344408	520290023	/nfs/dbraw/zinc/29/00/23/520290023.db2.gz	APGDULYFNOTYSF-QFIPXVFZSA-N	0	0	493.507	3.538	50	30		JHEARN
CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(F)cc2)c(C)c1	ZINC000009994276	520327345	/nfs/dbraw/zinc/32/73/45/520327345.db2.gz	JULTVCZQOURBNR-DEOSSOPVSA-N	0	0	482.552	3.833	50	30		JHEARN
CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	ZINC000009271521	520430078	/nfs/dbraw/zinc/43/00/78/520430078.db2.gz	KJQHHJOHMWQEJK-NXLSWJSLSA-N	0	0	498.576	3.529	50	30		JHEARN
CCCOc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	ZINC000009302136	520469978	/nfs/dbraw/zinc/46/99/78/520469978.db2.gz	WDGXYZFFVAVAHP-IUKMQXEJSA-N	0	0	494.588	3.628	50	30		JHEARN
CCCOc1cccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1	ZINC000009301985	520470478	/nfs/dbraw/zinc/47/04/78/520470478.db2.gz	YRUDDISUKUUHFL-IUKMQXEJSA-N	0	0	494.588	3.628	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)c(Br)c1	ZINC000033834207	520502817	/nfs/dbraw/zinc/50/28/17/520502817.db2.gz	OCYUWPJOQXDFNO-JPJOULJCSA-N	0	0	492.366	3.634	50	30		JHEARN
CCOc1cc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)ccc1O	ZINC000015952881	520782928	/nfs/dbraw/zinc/78/29/28/520782928.db2.gz	VSVVESFCRKIMBV-AVRDEDQJSA-N	0	0	453.491	3.557	50	30		JHEARN
CCOC(=O)COc1ccc2c(c1)/C(=N/NC(=S)Nc1ccccc1OC)CC(C)(C)O2	ZINC000020685256	520804906	/nfs/dbraw/zinc/80/49/06/520804906.db2.gz	LLQDQPABPGGCCJ-XIEYBQDHSA-N	0	0	457.552	3.889	50	30		JHEARN
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N(CCC#N)c3ccccc3)o2)c1	ZINC000003224629	520816990	/nfs/dbraw/zinc/81/69/90/520816990.db2.gz	CSKDWXJNDSDVEG-UHFFFAOYSA-N	0	0	499.618	3.806	50	30		JHEARN
CCOc1ccc(C2N=NC(=S)N2NN=Cc2cc(Br)c(O)c(OC)c2)cc1	ZINC000016789675	520824075	/nfs/dbraw/zinc/82/40/75/520824075.db2.gz	OWUNQKUMSWGXJW-KEBDBYFISA-N	0	0	464.345	3.687	50	30		JHEARN
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)cc1	ZINC000009192998	520857961	/nfs/dbraw/zinc/85/79/61/520857961.db2.gz	UTCNDRZYWRCUON-XMMPIXPASA-N	0	0	479.577	3.561	50	30		JHEARN
CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)cc1Cl	ZINC000016732462	520878622	/nfs/dbraw/zinc/87/86/22/520878622.db2.gz	IVHWLQUFVCNPQP-JOCHJYFZSA-N	0	0	470.953	3.649	50	30		JHEARN
CCCCOc1cccc(N2C(=NC(=O)Cc3ccccc3OC)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000009423396	520903905	/nfs/dbraw/zinc/90/39/05/520903905.db2.gz	FOMKZOPWWJEXLW-DDYGHQHPSA-N	0	0	488.631	3.718	50	30		JHEARN
CCCCOc1ccccc1[C@@H]1C(C(=O)OCCOC)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@@H](C)C2	ZINC000020561610	520918172	/nfs/dbraw/zinc/91/81/72/520918172.db2.gz	JOAPYTHYJLHCID-POCHDABASA-N	0	0	485.577	3.668	50	30		JHEARN
CCOC(=O)N1C/C(=C\c2ccc(C(=O)OC)cc2)C(=O)/C(=C/c2ccc(C(=O)OC)cc2)C1	ZINC000039326765	520922136	/nfs/dbraw/zinc/92/21/36/520922136.db2.gz	OGSYNAYZFCVZNA-JFMUQQRKSA-N	0	0	463.486	3.768	50	30		JHEARN
CCN(CC)c1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000020606198	520922134	/nfs/dbraw/zinc/92/21/34/520922134.db2.gz	QLYNIWSHLAJEAB-RUZDIDTESA-N	0	0	477.605	3.752	50	30		JHEARN
CCOc1ccc(NC(=NC(=O)c2ccc(NC(C)=O)cc2)NCc2c(C)nn(C)c2C)cc1	ZINC000032972491	521030328	/nfs/dbraw/zinc/03/03/28/521030328.db2.gz	FIPVLNZZMVAQDA-UHFFFAOYSA-N	0	0	462.554	3.792	50	30		JHEARN
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)NC(=O)C[C@@H]2c1ccc(OC)c(OC)c1	ZINC000014943873	521089375	/nfs/dbraw/zinc/08/93/75/521089375.db2.gz	BIAIUIVLHQMJOU-GTQRCTGISA-N	0	0	455.532	3.559	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000009280121	521232524	/nfs/dbraw/zinc/23/25/24/521232524.db2.gz	XIKCJYXMXYMDNH-NPJIAGGLSA-N	0	0	490.556	3.976	50	30		JHEARN
CCCc1ccc(S(=O)(=O)N2CCN(CC(=O)/C=C3/N(C)c4ccccc4C3(C)C)CC2)cc1	ZINC000013042352	521405901	/nfs/dbraw/zinc/40/59/01/521405901.db2.gz	RFOCSCYHQZZNCS-LGUFXXKBSA-N	0	0	481.662	3.826	50	30		JHEARN
CCOC(=O)c1c(NC(=O)COC(=O)/C=C\c2ccc(OCC#N)c(OC)c2)sc2c1CCC2	ZINC000033507534	521408474	/nfs/dbraw/zinc/40/84/74/521408474.db2.gz	CFJHVOPOVJYSAC-NTMALXAHSA-N	0	0	484.530	3.520	50	30		JHEARN
CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N/C(=N/N=C(/C)c3ccc(Cl)s3)S2)cc1	ZINC000012411025	521508090	/nfs/dbraw/zinc/50/80/90/521508090.db2.gz	NUTTZEZAOMWTBG-PGRIZOJTSA-N	0	0	478.983	3.919	50	30		JHEARN
CCOc1ccccc1N1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)O[C@@H](C)COC)CC1	ZINC000009427324	521519052	/nfs/dbraw/zinc/51/90/52/521519052.db2.gz	LBQDLGUGMPHNMD-PMACEKPBSA-N	0	0	489.576	3.540	50	30		JHEARN
CCN1C(C(=O)c2ccccc2)=C(NC(=O)c2ccc(OC)cc2)c2ccccc2S1(=O)=O	ZINC000001410063	521542154	/nfs/dbraw/zinc/54/21/54/521542154.db2.gz	WSAAKZNYLBGFSX-UHFFFAOYSA-N	0	0	462.527	3.701	50	30		JHEARN
CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccncc3)n2CC)c(C#N)c1C	ZINC000002838676	521613429	/nfs/dbraw/zinc/61/34/29/521613429.db2.gz	BXHVHUIFLOJUNW-UHFFFAOYSA-N	0	0	456.553	3.509	50	30		JHEARN
CCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c(C#N)c1C	ZINC000009297819	521613862	/nfs/dbraw/zinc/61/38/62/521613862.db2.gz	CDRUWTYXSGFVBK-UHFFFAOYSA-N	0	0	461.565	3.532	50	30		JHEARN
CCc1ccccc1OCC(=O)N1CCN(CC(=O)Nc2nnc(-c3ccccc3C)s2)CC1	ZINC000021704525	521918237	/nfs/dbraw/zinc/91/82/37/521918237.db2.gz	UCIGINQINUEADC-UHFFFAOYSA-N	0	0	479.606	3.887	50	30		JHEARN
COCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(Cl)cc1Cl	ZINC000003646334	522054130	/nfs/dbraw/zinc/05/41/30/522054130.db2.gz	RPSBFFVGMBOZLP-MRXNPFEDSA-N	0	0	470.312	3.655	50	30		JHEARN
CN(C)c1ccc(C(=NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c2ccc(N(C)C)cc2)cc1	ZINC000009373633	522139610	/nfs/dbraw/zinc/13/96/10/522139610.db2.gz	GYWDSRFOXKXFDZ-UHFFFAOYSA-N	0	0	478.618	3.747	50	30		JHEARN
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2Cc2cccnc2)cc1	ZINC000016730893	522163511	/nfs/dbraw/zinc/16/35/11/522163511.db2.gz	FVWAIMMXDVOIAN-HSZRJFAPSA-N	0	0	488.496	3.664	50	30		JHEARN
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1	ZINC000009239840	522163922	/nfs/dbraw/zinc/16/39/22/522163922.db2.gz	NTWHNPFNUWAAES-AZUAARDMSA-N	0	0	455.894	3.884	50	30		JHEARN
COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)C1CCN(c2oc(-c4ccco4)nc2C#N)CC1)CC3	ZINC000024620109	522179332	/nfs/dbraw/zinc/17/93/32/522179332.db2.gz	JBGWJYHTAPVHHN-UHFFFAOYSA-N	0	0	499.527	3.875	50	30		JHEARN
COc1cc(COC(=O)C2CCN(/C=C/C(=O)C(F)(F)F)CC2)c([N+](=O)[O-])cc1OC(F)F	ZINC000009114237	522497079	/nfs/dbraw/zinc/49/70/79/522497079.db2.gz	ZITLTHUPGJSNSC-QPJJXVBHSA-N	0	0	482.358	3.605	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	ZINC000022611870	522882627	/nfs/dbraw/zinc/88/26/27/522882627.db2.gz	NZPHKKVBAAJIFK-IQMFZBJNSA-N	0	0	462.458	3.858	50	30		JHEARN
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)ccc1O	ZINC000015885023	522919774	/nfs/dbraw/zinc/91/97/74/522919774.db2.gz	DESWPCPTVGFMPK-JOCHJYFZSA-N	0	0	463.442	3.544	50	30		JHEARN
COc1cc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC	ZINC000016426555	522921184	/nfs/dbraw/zinc/92/11/84/522921184.db2.gz	SIKFGSXPSHZSBH-WMLDXEAASA-N	0	0	452.463	3.625	50	30		JHEARN
COc1ccc(-c2csc(C3=C(N)N(Cc4cc(OC)c(OC)c(OC)c4)CC3=O)n2)cc1OC	ZINC000009486579	523162415	/nfs/dbraw/zinc/16/24/15/523162415.db2.gz	HQGACMKQRWURAF-UHFFFAOYSA-N	0	0	497.573	3.565	50	30		JHEARN
COc1ccc(-c2nnc(COc3cccc(NS(=O)(=O)c4ccc(C#N)cc4)c3)o2)cc1	ZINC000033307435	523255272	/nfs/dbraw/zinc/25/52/72/523255272.db2.gz	WQRIDWXAPXVZQR-UHFFFAOYSA-N	0	0	462.487	3.997	50	30		JHEARN
COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(Cc5ccncc5)c4ncn3n2)cc1OC	ZINC000009418993	523451672	/nfs/dbraw/zinc/45/16/72/523451672.db2.gz	SNPDBFMZEDNZGA-KVSWJAHQSA-N	0	0	471.521	3.707	50	30		JHEARN
COc1ccc(/C=N/n2cc([N+](=O)[O-])cn2)cc1COc1ccc(I)cc1	ZINC000020608496	523455379	/nfs/dbraw/zinc/45/53/79/523455379.db2.gz	HSUQKRNTPUZKAJ-AWQFTUOYSA-N	0	0	478.246	3.866	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)c(C)c1	ZINC000009041443	523553448	/nfs/dbraw/zinc/55/34/48/523553448.db2.gz	BMWOAQJNPPFMCM-QHCPKHFHSA-N	0	0	484.980	3.958	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1cccc(Cl)c1	ZINC000020561210	523665820	/nfs/dbraw/zinc/66/58/20/523665820.db2.gz	NXQNRSPFHZPXSQ-JBYOLUDKSA-N	0	0	475.969	3.921	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCc1ccc(OC)cc1)[C@H]2c1ccc(C)o1	ZINC000004014252	523667733	/nfs/dbraw/zinc/66/77/33/523667733.db2.gz	TVFJNTPTSSVBRO-PNPIFTBSSA-N	0	0	479.529	3.953	50	30		JHEARN
CN1C(=O)C[C@H](C(=O)Nc2ccc(I)cc2)S/C1=N\c1ccccc1	ZINC000012417121	523707242	/nfs/dbraw/zinc/70/72/42/523707242.db2.gz	YLBPEXWALZZMEQ-XAIYEJPOSA-N	0	0	465.316	3.881	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(I)cc1	ZINC000009375252	523791460	/nfs/dbraw/zinc/79/14/60/523791460.db2.gz	GIJMDLLZIZYLCS-GOSISDBHSA-N	0	0	477.298	3.824	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1cc(OC)ccc1OC	ZINC000009281698	523792600	/nfs/dbraw/zinc/79/26/00/523792600.db2.gz	HLYVEHBCJQBZIH-HSZRJFAPSA-N	0	0	469.534	3.963	50	30		JHEARN
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(O)c(OC)c1	ZINC000002925142	523968586	/nfs/dbraw/zinc/96/85/86/523968586.db2.gz	AHOMDVUTXYWXEM-SIBVEZHUSA-N	0	0	493.556	3.961	50	30		JHEARN
COc1ccc(CN2C(=O)/C(=C/c3c(C)c(C#N)c(=O)n(C)c3N3CCCCC3)SC2=S)cc1	ZINC000008827539	524018942	/nfs/dbraw/zinc/01/89/42/524018942.db2.gz	AQHAWDLRAABTMM-BKUYFWCQSA-N	0	0	494.642	3.966	50	30		JHEARN
CCc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000009969600	524051919	/nfs/dbraw/zinc/05/19/19/524051919.db2.gz	ROKOOYUFAREVDH-DEOSSOPVSA-N	0	0	460.530	3.906	50	30		JHEARN
CCc1ccc[n+](C2=C(c3c(C)[n-]n(-c4cccc(Cl)c4)c3=O)C(=O)N(C(C)C)C2=O)c1	ZINC000016571110	524061913	/nfs/dbraw/zinc/06/19/13/524061913.db2.gz	BIZMLBWTFXHYIT-UHFFFAOYSA-O	0	0	451.934	3.535	50	30		JHEARN
COc1ccccc1C(=O)N[C@]1(C(F)(F)F)C(=O)N(CCc2ccccc2)C(C)=C1C(C)=O	ZINC000003017448	524354372	/nfs/dbraw/zinc/35/43/72/524354372.db2.gz	PGVAFJMKVUFQHX-QHCPKHFHSA-N	0	0	460.452	3.674	50	30		JHEARN
Cc1cccc(N2CCN(C(=O)c3ccccc3NC(=O)Cn3c(C)cc(C)c(C#N)c3=O)CC2)c1C	ZINC000033048859	524552501	/nfs/dbraw/zinc/55/25/01/524552501.db2.gz	YNNBOTUZDCXRDJ-UHFFFAOYSA-N	0	0	497.599	3.555	50	30		JHEARN
COc1ccc(Nc2nc(N=NCc3cccc(C(F)(F)F)c3)nc(N3CCOCC3)n2)cc1	ZINC000015133640	524719909	/nfs/dbraw/zinc/71/99/09/524719909.db2.gz	BLUWWHMOANPRST-VULFUBBASA-N	0	0	473.459	3.925	50	30		JHEARN
COc1ccccc1[C@@H]1CC(=O)N(Nc2cc(=O)[nH]nc2-c2ccccc2)C2=C1C(=O)CCC2	ZINC000012371736	524749435	/nfs/dbraw/zinc/74/94/35/524749435.db2.gz	JXMLTCCJOUUJEO-SFHVURJKSA-N	0	0	456.502	3.796	50	30		JHEARN
Cc1ccc(NC(=O)/C(C#N)=c2\s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2-c2ccccc2)cc1C	ZINC000012273844	524989487	/nfs/dbraw/zinc/98/94/87/524989487.db2.gz	QTTQRDNNKBEYCC-JVUOWDJMSA-N	0	0	496.548	3.566	50	30		JHEARN
COc1ccc([C@@H]2CC(=O)N(Nc3cc(=O)[nH]nc3-c3ccccc3)C3=C2C(=O)CCC3)cc1OC	ZINC000012371263	525234572	/nfs/dbraw/zinc/23/45/72/525234572.db2.gz	MBISPRNHWGVUFY-SFHVURJKSA-N	0	0	486.528	3.804	50	30		JHEARN
Cc1ccccc1Oc1nc2ccccc2n2c1nn(CC(=O)Nc1cccc(C#N)c1)c2=O	ZINC000035424694	525326305	/nfs/dbraw/zinc/32/63/05/525326305.db2.gz	FNESWMIFMBTVCL-UHFFFAOYSA-N	0	0	450.458	3.655	50	30		JHEARN
C[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCc1cn2ccccc2c1C#N	ZINC000014852587	525506224	/nfs/dbraw/zinc/50/62/24/525506224.db2.gz	SHKZBJRDHYNONC-LBPRGKRZSA-N	0	0	452.319	3.528	50	30		JHEARN
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1	ZINC000015924677	525516334	/nfs/dbraw/zinc/51/63/34/525516334.db2.gz	BAJGZISMZLHZNS-WAIKUNEKSA-N	0	0	488.500	3.783	50	30		JHEARN
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)cc2)cc1C	ZINC000017844034	525597604	/nfs/dbraw/zinc/59/76/04/525597604.db2.gz	HQDYLDYLSUZJJI-UHFFFAOYSA-N	0	0	488.613	3.934	50	30		JHEARN
C[C@H](OC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)C(=O)NC1(C#N)CCCCC1	ZINC000022716826	525880223	/nfs/dbraw/zinc/88/02/23/525880223.db2.gz	NHEZVMSIAKOIPL-HNNXBMFYSA-N	0	0	452.477	3.591	50	30		JHEARN
COc1cccc(Sc2nc3ccccc3n3c2nn(CC(=O)Nc2cccc(C#N)c2)c3=O)c1	ZINC000033022318	526245978	/nfs/dbraw/zinc/24/59/78/526245978.db2.gz	HOIFRXHSVSQRAF-UHFFFAOYSA-N	0	0	482.525	3.714	50	30		JHEARN
O=C(CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1cccs1)N1CCOCC1	ZINC000021722608	526383745	/nfs/dbraw/zinc/38/37/45/526383745.db2.gz	FGFQUQODHJEENU-VWLOTQADSA-N	0	0	465.575	3.894	50	30		JHEARN
N#CCCN(C(=O)COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccccc1	ZINC000003303611	526450654	/nfs/dbraw/zinc/45/06/54/526450654.db2.gz	WGRFLIZPLVZHBB-UHFFFAOYSA-N	0	0	463.515	3.591	50	30		JHEARN
N#Cc1ccc(CN2CCN(C(=O)C[C@H](NC(=O)c3ccccc3)c3ccccc3)CC2)cc1	ZINC000022749431	526613834	/nfs/dbraw/zinc/61/38/34/526613834.db2.gz	MKSDYYPRARAJIT-SANMLTNESA-N	0	0	452.558	3.764	50	30		JHEARN
N#Cc1cccc(NC(=O)Cn2cc(-c3nc(-c4cccc(Br)c4)no3)ccc2=O)c1	ZINC000067289156	526718068	/nfs/dbraw/zinc/71/80/68/526718068.db2.gz	KOOFTEXYCWHHDI-UHFFFAOYSA-N	0	0	476.290	3.838	50	30		JHEARN
Cc1sc(-c2noc(C3CC3)n2)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2cccc(C#N)c2)C1	ZINC000085650351	526865170	/nfs/dbraw/zinc/86/51/70/526865170.db2.gz	CLOLEYLLVCUWSZ-QGZVFWFLSA-N	0	0	497.602	3.895	50	30		JHEARN
O=C(COC(=O)C1CCN(/C=C/C(=O)C(F)(F)F)CC1)NC(c1ccccc1)c1ccccc1	ZINC000009403163	526906132	/nfs/dbraw/zinc/90/61/32/526906132.db2.gz	WVPNVUXOUZMOKO-DTQAZKPQSA-N	0	0	474.479	3.793	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1)c1ccc(Br)cc1	ZINC000009271428	526950788	/nfs/dbraw/zinc/95/07/88/526950788.db2.gz	SAEBLQDMIKRGSS-JBCNATCCSA-N	0	0	485.378	3.593	50	30		JHEARN
O=C(COc1ccccc1Cc1ccccc1)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1	ZINC000034886071	526988160	/nfs/dbraw/zinc/98/81/60/526988160.db2.gz	VKCBWLAFGMAQPP-UHFFFAOYSA-N	0	0	463.559	3.766	50	30		JHEARN
O=C(CSc1ccc([N+](=O)[O-])cc1)Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1	ZINC000002662474	527038205	/nfs/dbraw/zinc/03/82/05/527038205.db2.gz	YXFYGJWHVLJVCC-UHFFFAOYSA-N	0	0	462.553	3.576	50	30		JHEARN
NC1=C(c2nc3ccccc3s2)C(=O)CN1c1cccc(C(=O)N2CCN(c3ccccc3)CC2)c1	ZINC000015345479	527137801	/nfs/dbraw/zinc/13/78/01/527137801.db2.gz	SCDOWWQQYBFDLZ-UHFFFAOYSA-N	0	0	495.608	3.975	50	30		JHEARN
O=C(Nc1nnc(S(=O)(=O)N2CCc3ccccc32)s1)c1ccc(Br)cc1	ZINC000020486240	527296260	/nfs/dbraw/zinc/29/62/60/527296260.db2.gz	YCFXPTRLABTLQY-UHFFFAOYSA-N	0	0	465.354	3.688	50	30		JHEARN
O=[N+]([O-])c1cccc(CN=Nc2ccc3nnc(C(F)(F)C(F)(F)C(F)(F)F)n3n2)c1	ZINC000020457213	527385268	/nfs/dbraw/zinc/38/52/68/527385268.db2.gz	HNXNKAXVGOIZEA-HCGXMYGOSA-N	0	0	451.262	3.768	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	ZINC000102516479	535416796	/nfs/dbraw/zinc/41/67/96/535416796.db2.gz	INAWUJQQKOSWOJ-NPJIAGGLSA-N	0	0	494.588	3.546	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(N(C)C)cc1	ZINC000102648532	536540309	/nfs/dbraw/zinc/54/03/09/536540309.db2.gz	KCDYEEGQGZMELC-LEQIOXTRSA-N	0	0	450.535	3.534	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C)o2)cc1Cl	ZINC000102534693	536565371	/nfs/dbraw/zinc/56/53/71/536565371.db2.gz	ZQAIPTPVZLNABI-NHFXJNLRSA-N	0	0	455.898	3.959	50	30		JHEARN
COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(OC)c2OC)c1	ZINC000102698953	537073343	/nfs/dbraw/zinc/07/33/43/537073343.db2.gz	RPHWMKUDWAQQHY-NHFXJNLRSA-N	0	0	450.447	3.635	50	30		JHEARN
Cc1nn(C)c(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c1Br	ZINC000000650050	553731422	/nfs/dbraw/zinc/73/14/22/553731422.db2.gz	JZTABYBPPOTTRH-MRVPVSSYSA-N	0	0	452.403	3.676	50	30		JHEARN
CCOc1cc2c(cc1/C=C1/S/C(=N\c3ccc(N4CCOCC4)cc3)N(C)C1=O)OCO2	ZINC000001005965	553899209	/nfs/dbraw/zinc/89/92/09/553899209.db2.gz	NRNHQBPJRJEDJJ-HTQRFZLASA-N	0	0	467.547	3.884	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1sccc1C	ZINC000001019369	553900163	/nfs/dbraw/zinc/90/01/63/553900163.db2.gz	RSSMZKWVGLGUFM-NQSCKRDGSA-N	0	0	481.570	3.999	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@@H](C)NC(=O)c1ccccc1F	ZINC000001061780	553903026	/nfs/dbraw/zinc/90/30/26/553903026.db2.gz	HOZFCMQKHJOXNS-OAHLLOKOSA-N	0	0	469.542	3.834	50	30		JHEARN
COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2C[C@H]2CCCO2)cc1OC	ZINC000001100653	553908139	/nfs/dbraw/zinc/90/81/39/553908139.db2.gz	IHDHXQDUWUNWQL-OFJJYEOVSA-N	0	0	479.529	3.785	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(C(=O)OC)cc2)cc1	ZINC000001120267	553911207	/nfs/dbraw/zinc/91/12/07/553911207.db2.gz	IFGGGKUEXNODDI-IFMALSPDSA-N	0	0	465.502	3.629	50	30		JHEARN
COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3sc(=CC(C)=Cc4ccccc4)c(=O)n32)c(OC)c1	ZINC000001187018	553930626	/nfs/dbraw/zinc/93/06/26/553930626.db2.gz	YBPKNAIVPYYBGN-ZNQJGYJJSA-N	0	0	474.582	3.897	50	30		JHEARN
Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccccc3O)c3nc4ccccc4nc32)cc1	ZINC000001269868	553938970	/nfs/dbraw/zinc/93/89/70/553938970.db2.gz	OWAIHDSZPJAHFE-VULFUBBASA-N	0	0	457.515	3.896	50	30		JHEARN
C=CCn1c(CNS(=O)(=O)c2ccc(Cl)cc2)nnc1SCc1cccc(OC)c1	ZINC000001388376	553966361	/nfs/dbraw/zinc/96/63/61/553966361.db2.gz	XWTSFLVUTFDSQG-UHFFFAOYSA-N	0	0	465.000	3.897	50	30		JHEARN
C=CCn1c(SCC(=O)NCCc2ccc(OC)c(OC)c2)nc2sc(C)c(C)c2c1=O	ZINC000001465508	553976283	/nfs/dbraw/zinc/97/62/83/553976283.db2.gz	HZBAIYBJYUHNMZ-UHFFFAOYSA-N	0	0	473.620	3.729	50	30		JHEARN
CCO[P@@]1(=O)N=C(NC2=NC(C(F)(F)F)(C(F)(F)F)N=C(CC)O2)N(C)C1(C)C	ZINC000001884097	554000350	/nfs/dbraw/zinc/00/03/50/554000350.db2.gz	BENSDSDDRCIBDI-GDLZYMKVSA-N	0	0	451.308	3.859	50	30		JHEARN
CC1(C)CC2=C(C(=O)C1)[C@](NC(=O)c1ccccc1F)(C(F)(F)F)C(=O)N2C[C@H]1CCCO1	ZINC000002265801	554124958	/nfs/dbraw/zinc/12/49/58/554124958.db2.gz	NIKYPVXSYUEWCJ-MCMMXHMISA-N	0	0	468.447	3.521	50	30		JHEARN
N#C[C@@H](C(=O)NCCc1ccccc1)c1nc2ccccc2nc1N1CCN(c2ccccc2)CC1	ZINC000002301758	554139613	/nfs/dbraw/zinc/13/96/13/554139613.db2.gz	LZNMHRJGVGRROF-XMMPIXPASA-N	0	0	476.584	3.922	50	30		JHEARN
COc1ccc(N2C(=O)[C@@](NC(=O)c3cccnc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1	ZINC000002403217	554186902	/nfs/dbraw/zinc/18/69/02/554186902.db2.gz	MYVAXYQBXLMFQI-HSZRJFAPSA-N	0	0	473.451	3.811	50	30		JHEARN
Cc1cc(C)cc(C(=O)/N=c2\c(C#N)cc3c(nc4ccccn4c3=O)n2CCCOC(C)C)c1	ZINC000002426474	554201467	/nfs/dbraw/zinc/20/14/67/554201467.db2.gz	FNMKOBUQMWJTKO-BGABXYSRSA-N	0	0	469.545	3.694	50	30		JHEARN
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCc2ccc3c(c2)OCO3)c1	ZINC000002624589	554248417	/nfs/dbraw/zinc/24/84/17/554248417.db2.gz	SNJZLMPYSGRIKN-UHFFFAOYSA-N	0	0	450.516	3.727	50	30		JHEARN
C=CCn1c(=O)c2ccc(C(=O)NCc3ccccc3)cc2n(Cc2ccc(Cl)cc2)c1=O	ZINC000002690032	554285426	/nfs/dbraw/zinc/28/54/26/554285426.db2.gz	GDNPMCICLUKJPE-UHFFFAOYSA-N	0	0	459.933	3.981	50	30		JHEARN
CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(NS(C)(=O)=O)cc2)C[C@@H]1c1ccccc1OCC	ZINC000002699826	554293838	/nfs/dbraw/zinc/29/38/38/554293838.db2.gz	IIYWIXAUGMWQJE-OFNKIYASSA-N	0	0	457.548	3.776	50	30		JHEARN
C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3nc(C)c(C(=O)OCC)s3)nc21	ZINC000002746371	554324324	/nfs/dbraw/zinc/32/43/24/554324324.db2.gz	OGCLAPYVTBPMOS-UHFFFAOYSA-N	0	0	468.564	3.838	50	30		JHEARN
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(CC)cc1)S(=O)(=O)c1ccccc1	ZINC000002837859	554370911	/nfs/dbraw/zinc/37/09/11/554370911.db2.gz	CESNNANJZUMFDY-UHFFFAOYSA-N	0	0	477.586	3.999	50	30		JHEARN
COc1ccccc1C(=O)N[C@]1(C(F)(F)F)C(=O)N(Cc2ccccc2)C2=C1C(=O)CCC2	ZINC000002869285	554394746	/nfs/dbraw/zinc/39/47/46/554394746.db2.gz	AMOPHCFPCSEBHY-QHCPKHFHSA-N	0	0	458.436	3.776	50	30		JHEARN
CCOC(=O)[C@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@@H]1c1ccc(OCC)cc1	ZINC000006155986	554513025	/nfs/dbraw/zinc/51/30/25/554513025.db2.gz	APWCQYHXHRJKKH-FYYLOGMGSA-N	0	0	457.548	3.776	50	30		JHEARN
Cc1ccc(NC(=O)CN2c3ccccc3C(=NNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C2=O)cc1	ZINC000008809398	554688232	/nfs/dbraw/zinc/68/82/32/554688232.db2.gz	OLCDUYMHDPKVPE-ROMGYVFFSA-N	0	0	474.433	3.613	50	30		JHEARN
CC1(C)SC(=S)N(/N=C/c2ccccc2O)[C@@H]1N(O)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000008818203	554701747	/nfs/dbraw/zinc/70/17/47/554701747.db2.gz	ZTECHZGWLSWHCQ-MBTVCVBTSA-N	0	0	461.525	3.996	50	30		JHEARN
C=CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000008859712	554756329	/nfs/dbraw/zinc/75/63/29/554756329.db2.gz	HKJMKBWNBVSPPY-DEOSSOPVSA-N	0	0	462.546	3.552	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2F)c(C)c1	ZINC000008926658	554823649	/nfs/dbraw/zinc/82/36/49/554823649.db2.gz	WVCQQZLDTNWVSK-XMMPIXPASA-N	0	0	482.552	3.833	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)cc2)c(C)c1	ZINC000008926703	554824060	/nfs/dbraw/zinc/82/40/60/554824060.db2.gz	WTWURCOWZIFSLR-XMMPIXPASA-N	0	0	464.562	3.613	50	30		JHEARN
COc1ccccc1[C@@H]1C(C(=O)c2ccc(OC(C)C)c(F)c2)=C(O)C(=O)N1CCN1CCOCC1	ZINC000008972481	554844283	/nfs/dbraw/zinc/84/42/83/554844283.db2.gz	QECUDOGOWZASJF-XMMPIXPASA-N	0	0	498.551	3.532	50	30		JHEARN
COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(OC)c2OC)c1	ZINC000008996199	554856503	/nfs/dbraw/zinc/85/65/03/554856503.db2.gz	NXTWBDCTTHVPFH-FQEVSTJZSA-N	0	0	450.447	3.792	50	30		JHEARN
Cc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000008996977	554858371	/nfs/dbraw/zinc/85/83/71/554858371.db2.gz	TYCIMNFUGBJQKQ-JBCNATCCSA-N	0	0	485.378	3.511	50	30		JHEARN
CC1=C2C(=NC(=O)[C@@H](NC(=O)c3ccccc3)[C@@H]2c2ccc(C#N)cc2)N(c2ccc(C)cc2)N1	ZINC000009223706	554993982	/nfs/dbraw/zinc/99/39/82/554993982.db2.gz	MKFHFJXRWGIWMG-RPBOFIJWSA-N	0	0	461.525	3.986	50	30		JHEARN
CC1=C2C(=NC(=O)[C@H](NC(=O)c3ccccc3)[C@@H]2c2ccc(C#N)cc2)N(c2ccc(C)cc2)N1	ZINC000009223705	554994070	/nfs/dbraw/zinc/99/40/70/554994070.db2.gz	MKFHFJXRWGIWMG-JWQCQUIFSA-N	0	0	461.525	3.986	50	30		JHEARN
N#Cc1ccsc1NC(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1	ZINC000009284817	555058722	/nfs/dbraw/zinc/05/87/22/555058722.db2.gz	IQNVYJJYZACPBO-JXMROGBWSA-N	0	0	493.566	3.566	50	30		JHEARN
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000009380185	555142195	/nfs/dbraw/zinc/14/21/95/555142195.db2.gz	ZBIRXUXQASMUIX-VWLOTQADSA-N	0	0	494.588	3.703	50	30		JHEARN
Cc1c(C)n(Cc2ccco2)c(NC(=O)CN(C)CC(=O)Nc2ccc(F)c(F)c2F)c1C#N	ZINC000009442634	555215047	/nfs/dbraw/zinc/21/50/47/555215047.db2.gz	GJBPRPGBUVVMPC-UHFFFAOYSA-N	0	0	473.455	3.544	50	30		JHEARN
N#Cc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1Cl	ZINC000013145448	555342159	/nfs/dbraw/zinc/34/21/59/555342159.db2.gz	AIXQXMCBNJOSIL-UHFFFAOYSA-N	0	0	475.954	3.572	50	30		JHEARN
Cc1c(C)n(-c2cccc(F)c2)c(NC(=O)CSc2nnnn2-c2cccc(F)c2)c1C#N	ZINC000009546713	555342784	/nfs/dbraw/zinc/34/27/84/555342784.db2.gz	VFILRXQODMUZJT-UHFFFAOYSA-N	0	0	465.489	3.951	50	30		JHEARN
CCOC(=O)c1sc(N)c(C#N)c1CSc1nc2sc3c(c2c(=O)n1C)CCCC3	ZINC000009666113	555377924	/nfs/dbraw/zinc/37/79/24/555377924.db2.gz	KICPPPFTZZCNAO-UHFFFAOYSA-N	0	0	460.606	3.858	50	30		JHEARN
CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(CC)/C(=N/c3ccc(C(=O)OC)cc3)S2)cc1	ZINC000013424108	555398187	/nfs/dbraw/zinc/39/81/87/555398187.db2.gz	GFZFDSFCMKOPBR-VWOFGYOZSA-N	0	0	455.536	3.852	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(F)cc1)c1ccc(Cl)cc1	ZINC000013426775	555399973	/nfs/dbraw/zinc/39/99/73/555399973.db2.gz	JQWRPJCZNCIMAL-NRFANRHFSA-N	0	0	458.917	3.780	50	30		JHEARN
N#Cc1cccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cccc3cccnc32)c1	ZINC000009721520	555453681	/nfs/dbraw/zinc/45/36/81/555453681.db2.gz	HMZIXSDJSQJELT-JOCHJYFZSA-N	0	0	456.527	3.635	50	30		JHEARN
COc1ccccc1-n1nnnc1S[C@@H](C)C(=O)Nc1sc2c(c1C#N)CCCCC2	ZINC000009726728	555460522	/nfs/dbraw/zinc/46/05/22/555460522.db2.gz	VEWUYNLAUIMGFI-ZDUSSCGKSA-N	0	0	454.581	3.992	50	30		JHEARN
COc1ccc(-c2csc(C3=C(N)N(CCc4ccc(OC)c(OC)c4)CC3=O)n2)cc1	ZINC000013550221	555491263	/nfs/dbraw/zinc/49/12/63/555491263.db2.gz	SOCVJCOAZHXHGG-UHFFFAOYSA-N	0	0	451.548	3.591	50	30		JHEARN
COc1ccc([C@H]2c3c4nc(-c5ccccc5O)nn4cnc3OC(C)=C2C(C)=O)cc1OC	ZINC000013572256	555510659	/nfs/dbraw/zinc/51/06/59/555510659.db2.gz	LVRGYXJFRNPCCZ-OAQYLSRUSA-N	0	0	458.474	3.901	50	30		JHEARN
COc1ccc(NC(=O)CSc2nc(N)c(C#N)c(-c3cccs3)c2C#N)c(OC)c1	ZINC000019852371	555511525	/nfs/dbraw/zinc/51/15/25/555511525.db2.gz	HMRNHARLHSNFEA-UHFFFAOYSA-N	0	0	451.533	3.884	50	30		JHEARN
O=C(C=C1NCCc2cc3c(cc21)OCCCO3)c1ccc(S(=O)(=O)N2CCCCCC2)cc1	ZINC000013577126	555516907	/nfs/dbraw/zinc/51/69/07/555516907.db2.gz	SLYUIMDTKLPMED-NKFKGCMQSA-N	0	0	482.602	3.782	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc(OC)c1	ZINC000019922382	555539781	/nfs/dbraw/zinc/53/97/81/555539781.db2.gz	UEEFPPJAORYZBD-FGCOXFRFSA-N	0	0	491.540	3.638	50	30		JHEARN
C=CCNC(=S)N1CCN([C@H]2c3cccc4cccc(c34)[C@@H]2NS(=O)(=O)c2ccccc2)CC1	ZINC000019972561	555574137	/nfs/dbraw/zinc/57/41/37/555574137.db2.gz	RNGULWNDVNHGRR-DQEYMECFSA-N	0	0	492.670	3.592	50	30		JHEARN
COc1cc(/C=C2\Oc3c(ccc4c3CN(C[C@@H]3CCCO3)CO4)C2=O)cc(OC)c1OC	ZINC000013722031	555597747	/nfs/dbraw/zinc/59/77/47/555597747.db2.gz	UIGIOABCCPHSKN-DMOKECBHSA-N	0	0	453.491	3.660	50	30		JHEARN
COc1ccc2c(c1)[nH]c1c2ncn(/N=C/c2ccc(OC)c(COc3ccccn3)c2)c1=O	ZINC000013749660	555608612	/nfs/dbraw/zinc/60/86/12/555608612.db2.gz	NQAJEWIVPZXMNF-XODNFHPESA-N	0	0	455.474	3.751	50	30		JHEARN
C[C@@H](NC(=O)/C(C#N)=c1/s/c(=C/C=C/c2ccccc2)c(=O)n1-c1ccccc1)c1ccccc1	ZINC000013810640	555625873	/nfs/dbraw/zinc/62/58/73/555625873.db2.gz	QXPNXQDMDAUDLO-CGUHQZMUSA-N	0	0	477.589	3.945	50	30		JHEARN
COc1cccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3ccc(Cl)cc3)n(-c3ccccc3)c2=O)c1	ZINC000013811177	555627209	/nfs/dbraw/zinc/62/72/09/555627209.db2.gz	GRTOKUKAXIJRSN-XYRMDKOISA-N	0	0	487.968	3.703	50	30		JHEARN
CC1(C)CC(=O)C2=C(C1)Nc1nc(SCCN3CCOCC3)[nH]c(=O)c1[C@@H]2c1ccc(F)cc1	ZINC000020181727	555689175	/nfs/dbraw/zinc/68/91/75/555689175.db2.gz	JESXYHLOSMLRSV-LJQANCHMSA-N	0	0	484.597	3.534	50	30		JHEARN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(F)cc1	ZINC000020190567	555691793	/nfs/dbraw/zinc/69/17/93/555691793.db2.gz	SIWYGIJNAFTACN-VIZZQPHQSA-N	0	0	461.555	3.735	50	30		JHEARN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1OC	ZINC000020190904	555692154	/nfs/dbraw/zinc/69/21/54/555692154.db2.gz	JSMSICUBZAPARJ-ZKYUUJBMSA-N	0	0	473.591	3.605	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC)cc2)cc1	ZINC000020228820	555719355	/nfs/dbraw/zinc/71/93/55/555719355.db2.gz	SWXVJOWECIOXCO-RUZDIDTESA-N	0	0	492.572	3.561	50	30		JHEARN
C=CCOc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	ZINC000020233031	555723862	/nfs/dbraw/zinc/72/38/62/555723862.db2.gz	COFITUBMMUDHRV-XMMPIXPASA-N	0	0	462.546	3.552	50	30		JHEARN
C=CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000020308603	555764999	/nfs/dbraw/zinc/76/49/99/555764999.db2.gz	TWEZWTSHYGVSJO-VWLOTQADSA-N	0	0	474.557	3.934	50	30		JHEARN
C=CCOc1cccc(C(=O)N2CC(=O)N(C3CCCCC3)C[C@H](OCc3cccnc3)C2)c1	ZINC000014530366	555817063	/nfs/dbraw/zinc/81/70/63/555817063.db2.gz	XOXNVGRSYKADAP-RUZDIDTESA-N	0	0	463.578	3.849	50	30		JHEARN
COc1ccc(NC(=O)/C(C#N)=c2\s/c(=C/c3ccc(Cl)cc3)c(=O)n2-c2ccccc2)cc1	ZINC000012041992	555894440	/nfs/dbraw/zinc/89/44/40/555894440.db2.gz	XSKLTJHOQXZPKS-UMIMOJHWSA-N	0	0	487.968	3.703	50	30		JHEARN
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)oc1NC[C@H]1CCCO1	ZINC000012421302	555978886	/nfs/dbraw/zinc/97/88/86/555978886.db2.gz	ROCASDZUOMROEI-HXUWFJFHSA-N	0	0	464.547	3.551	50	30		JHEARN
CCOC(=O)c1ccc2c(c1)nc(SCC(=O)N1CCN([C@@H](C#N)c3ccccc3)CC1)n2CC	ZINC000012531523	556001498	/nfs/dbraw/zinc/00/14/98/556001498.db2.gz	FAVAHIZVRAAPQV-QHCPKHFHSA-N	0	0	491.617	3.734	50	30		JHEARN
C=CCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)Nc3ccc(N4CCCCC4)cc3)cc2C1=O	ZINC000012553276	556036956	/nfs/dbraw/zinc/03/69/56/556036956.db2.gz	VYLALAKRKRPVEO-KRWDZBQOSA-N	0	0	461.518	3.643	50	30		JHEARN
N#Cc1cccc(NC(=O)CN2N=C(c3ccccc3F)c3cc(Cl)ccc3S2(=O)=O)c1	ZINC000015865237	556041373	/nfs/dbraw/zinc/04/13/73/556041373.db2.gz	WOGZMQUFIMJOIQ-UHFFFAOYSA-N	0	0	468.897	3.746	50	30		JHEARN
O=S(=O)(Nc1cccc(C#Cc2ccccc2)c1)c1ccc(S(=O)(=O)N2CCCC2)cc1	ZINC000012560698	556052984	/nfs/dbraw/zinc/05/29/84/556052984.db2.gz	BNXOICHKPWFMOK-UHFFFAOYSA-N	0	0	466.584	3.672	50	30		JHEARN
O=S(=O)(/N=C(\c1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(F)cc1	ZINC000012560904	556053280	/nfs/dbraw/zinc/05/32/80/556053280.db2.gz	UPPPGGMPSNCEET-IMVLJIQESA-N	0	0	481.549	3.508	50	30		JHEARN
Cc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC(C)C)cc2)cc1	ZINC000012757640	556108056	/nfs/dbraw/zinc/10/80/56/556108056.db2.gz	NUMWDYYAZGVPEX-DEOSSOPVSA-N	0	0	464.562	3.693	50	30		JHEARN
C=CCn1c(COc2ccccc2-c2ccccc2)nnc1S[C@H](C)C(=O)N1CCNC1=O	ZINC000012762614	556109706	/nfs/dbraw/zinc/10/97/06/556109706.db2.gz	SDVUEXYHOBYDAV-QGZVFWFLSA-N	0	0	463.563	3.743	50	30		JHEARN
C=CCc1ccc(OC[C@H](O)CN2C(=O)N[C@](CC)(c3cccc(Cl)c3)C2=O)c(OC)c1	ZINC000012799743	556114252	/nfs/dbraw/zinc/11/42/52/556114252.db2.gz	DBLMMLOZBYAWFI-NTKDMRAZSA-N	0	0	458.942	3.674	50	30		JHEARN
C=CCn1c(SCC(=O)NCC(C)(C)N2CCOCC2)nc2scc(-c3ccccc3)c2c1=O	ZINC000024193323	556126649	/nfs/dbraw/zinc/12/66/49/556126649.db2.gz	CFXPUAFBOUGGNZ-UHFFFAOYSA-N	0	0	498.674	3.630	50	30		JHEARN
N#Cc1c2c(n(-c3ccccc3)c1NC(=O)CSc1nnnn1Cc1ccccc1)CCCC2	ZINC000024570219	556136262	/nfs/dbraw/zinc/13/62/62/556136262.db2.gz	PODGTGOITDLYER-UHFFFAOYSA-N	0	0	469.574	3.993	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(OC)c(OC)c2)cc1Cl	ZINC000016805642	556161672	/nfs/dbraw/zinc/16/16/72/556161672.db2.gz	FULLJJKIWHQIJH-OAQYLSRUSA-N	0	0	475.925	3.981	50	30		JHEARN
C=CCN(Cc1ccc(Br)s1)C(=O)COc1cc(C(=O)OC)cc(C(=O)OC)c1	ZINC000013007898	556199173	/nfs/dbraw/zinc/19/91/73/556199173.db2.gz	MTUAMYALWAPAPH-UHFFFAOYSA-N	0	0	482.352	3.677	50	30		JHEARN
COc1ccc(CC(=O)Nc2ccc(/C(C)=N\NS(=O)(=O)c3ccc(C)cc3)cc2)cc1	ZINC000017136212	556223799	/nfs/dbraw/zinc/22/37/99/556223799.db2.gz	KDGLAEQFLKALAJ-ITYLOYPMSA-N	0	0	451.548	3.887	50	30		JHEARN
COc1ccc(Nc2nc(Nc3ccc(I)cc3)nc(C)c2[N+](=O)[O-])cc1	ZINC000017293296	556251709	/nfs/dbraw/zinc/25/17/09/556251709.db2.gz	BLHMLPYLKIVMCZ-INIZCTEOSA-N	0	0	477.262	3.918	50	30		JHEARN
C=CCN1C(=S)N=NC1c1sc(NC(=O)CCNC(=O)c2ccc(Cl)cc2)nc1C	ZINC000026295898	556251781	/nfs/dbraw/zinc/25/17/81/556251781.db2.gz	MNXMMFVHLPMGGD-UHFFFAOYSA-N	0	0	462.988	3.597	50	30		JHEARN
Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1	ZINC000018010473	556275992	/nfs/dbraw/zinc/27/59/92/556275992.db2.gz	YAQMZXNZVONPIW-UHFFFAOYSA-N	0	0	480.590	3.695	50	30		JHEARN
C/C(=N/NS(=O)(=O)c1ccc(Br)cc1)c1cccc(NC(=O)c2ccco2)c1	ZINC000018194299	556302036	/nfs/dbraw/zinc/30/20/36/556302036.db2.gz	XAWXLYCRNYCQTL-XKZIYDEJSA-N	0	0	462.325	3.997	50	30		JHEARN
COc1ccc([C@H]2C3C(=O)C[C@@H](c4cc(OC)c(OC)c(OC)c4)CC3=Nc3ncnn32)c(OC)c1	ZINC000018198165	556305024	/nfs/dbraw/zinc/30/50/24/556305024.db2.gz	POPVTOPPMIQJPU-BSEYFRJRSA-N	0	0	492.532	3.737	50	30		JHEARN
C=CCn1c(=O)c2ccc(Cl)cc2nc1SCC(=O)N1CCN(CCOc2ccccc2)CC1	ZINC000018956520	556325888	/nfs/dbraw/zinc/32/58/88/556325888.db2.gz	URFHQLHBTQTTPQ-UHFFFAOYSA-N	0	0	499.036	3.551	50	30		JHEARN
C=CCn1c(SCC(=O)N(C)C(c2ccccc2)c2ccccc2)nnc1[C@@H]1CCS(=O)(=O)C1	ZINC000029642890	556354785	/nfs/dbraw/zinc/35/47/85/556354785.db2.gz	NCOMDQKUHFVNOC-OAQYLSRUSA-N	0	0	496.658	3.706	50	30		JHEARN
N#Cc1ccc(CN2CCCN(C(=O)[C@H]3CCCN(C(=O)c4ccccc4OC(F)F)C3)CC2)cc1	ZINC000030034768	556362922	/nfs/dbraw/zinc/36/29/22/556362922.db2.gz	SLKSLEKGSLXFEU-QFIPXVFZSA-N	0	0	496.558	3.746	50	30		JHEARN
CCOC(=O)c1ccc2nc(NC(=O)C3=C(c4ccccc4)S(=O)(=O)CCO3)sc2c1	ZINC000031811260	556406449	/nfs/dbraw/zinc/40/64/49/556406449.db2.gz	FFARWCUUVNIBED-UHFFFAOYSA-N	0	0	458.517	3.875	50	30		JHEARN
CCOC(=O)c1cc(C#N)c(SCCC(=O)Nc2ccc(N3CCCC3=O)cc2)nc1C	ZINC000032882001	556520831	/nfs/dbraw/zinc/52/08/31/556520831.db2.gz	MVNUJPPKADWHKR-UHFFFAOYSA-N	0	0	452.536	3.686	50	30		JHEARN
Cc1ccccc1N=C(NCCc1c[nH]c2ccccc12)NC(=O)CCC(=O)N1CCOCC1	ZINC000032943223	556554139	/nfs/dbraw/zinc/55/41/39/556554139.db2.gz	PIEJFMWELSCUNG-UHFFFAOYSA-N	0	0	461.566	3.892	50	30		JHEARN
COc1cc(/C=C/C(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)ccc1OCC#N	ZINC000009562165	562956634	/nfs/dbraw/zinc/95/66/34/562956634.db2.gz	FKECHVAPBWFCBA-SBJJXXPASA-N	0	0	465.531	3.851	50	30		JHEARN
COc1cc(CCC(=O)Nc2ccc(S(=O)(=O)N=C3CCCCCN3)cc2)cc(OC)c1OC	ZINC000013136571	562961616	/nfs/dbraw/zinc/96/16/16/562961616.db2.gz	CUBRNJVERBSWPP-UHFFFAOYSA-N	0	0	489.594	3.535	50	30		JHEARN
O=C(c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1)N1NC(C(F)F)=C[C@]1(O)C(F)F	ZINC000008454822	569591426	/nfs/dbraw/zinc/59/14/26/569591426.db2.gz	NNULQVDOMTVXAK-INIZCTEOSA-N	0	0	481.353	3.897	50	30		JHEARN
COc1ccc(C)cc1NC(=NC(=O)c1cccc(OC)c1OC)NCc1c(C)nn(C)c1C	ZINC000032972544	569604381	/nfs/dbraw/zinc/60/43/81/569604381.db2.gz	MIANBGHLNDMUMP-UHFFFAOYSA-N	0	0	465.554	3.769	50	30		JHEARN
CCn1nc(C)c(CCNC(=NC(=O)c2cccc(OC)c2OC)Nc2ccc(OC)cc2)c1C	ZINC000032973308	569604873	/nfs/dbraw/zinc/60/48/73/569604873.db2.gz	XKPVXSGAAWRIDM-UHFFFAOYSA-N	0	0	479.581	3.986	50	30		JHEARN
CCn1nc(C)c(CCNC(=NC(=O)c2ccc(F)cc2)Nc2ccc3c(c2)OCCO3)c1C	ZINC000032973461	569604915	/nfs/dbraw/zinc/60/49/15/569604915.db2.gz	PYKWVOSMKSPMLK-UHFFFAOYSA-N	0	0	465.529	3.871	50	30		JHEARN
COc1ccc(NC(=NC(=O)c2cccc(F)c2)NCCc2c(C)nn(C)c2C)cc1OC	ZINC000032973816	569605137	/nfs/dbraw/zinc/60/51/37/569605137.db2.gz	NACKZGYKYQJNNX-UHFFFAOYSA-N	0	0	453.518	3.634	50	30		JHEARN
COC(=O)c1cccc(NC(=NC(=O)c2ccc(C)c(F)c2)NCCc2c(C)nn(C)c2C)c1	ZINC000032973665	569605146	/nfs/dbraw/zinc/60/51/46/569605146.db2.gz	GLDVWXVHBYDHGV-UHFFFAOYSA-N	0	0	465.529	3.712	50	30		JHEARN
Cn1ccnc1Sc1ncc(C(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)cc1Cl	ZINC000062626199	569613666	/nfs/dbraw/zinc/61/36/66/569613666.db2.gz	OZWQRZANVLIAIC-UHFFFAOYSA-N	0	0	492.996	3.622	50	30		JHEARN
C=CCOc1ccccc1CN1C(=O)[C@@]2(SC(NC(C)=O)=NN2C(C)=O)c2ccc(C)c(C)c21	ZINC000033014286	569618019	/nfs/dbraw/zinc/61/80/19/569618019.db2.gz	YHABZYNOAZJFOE-VWLOTQADSA-N	0	0	478.574	3.570	50	30		JHEARN
CC(C)C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)N[C@H](CC=O)CC(C)C	ZINC000064857908	569639042	/nfs/dbraw/zinc/63/90/42/569639042.db2.gz	HWFLPOLDRUQRFC-SMIHKQSGSA-N	0	0	489.657	3.978	50	30	in-vitro	JHEARN
N#Cc1ccc(-c2nc(-c3ccc4c(c3)nnn4CCC(=O)N3CCCCCC3)no2)c(F)c1	ZINC000065076162	569658277	/nfs/dbraw/zinc/65/82/77/569658277.db2.gz	UEHMIOPUOYZKBJ-UHFFFAOYSA-N	0	0	459.485	3.952	50	30		JHEARN
CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(C(N)=O)c(F)c1	ZINC000087529979	569717952	/nfs/dbraw/zinc/71/79/52/569717952.db2.gz	JSFOGZGIBIQRPU-UHFFFAOYSA-N	0	0	450.417	3.732	50	30	in-vitro	JHEARN
N#Cc1c2c(c(NCCCN3CCOCC3)nc1N1CCCCC1)CN(Cc1ccccc1)CC2	ZINC000095346037	569722304	/nfs/dbraw/zinc/72/23/04/569722304.db2.gz	QJZGZHOQBZKNSJ-UHFFFAOYSA-N	0	0	474.653	3.636	50	30		JHEARN
CCCCCCCCCCCCn1c(SCC(=O)OCC)nc2c1c(=O)[nH]c(=O)n2C	ZINC000097949575	569746938	/nfs/dbraw/zinc/74/69/38/569746938.db2.gz	ZKOFPPOHZKGCPI-UHFFFAOYSA-N	0	0	452.621	3.999	50	30		JHEARN
C=CCN(CC(=O)Nc1ccc(N2CCN(C(=O)NC(C)C)CC2)cc1)C(=O)c1ccc(Cl)cc1	ZINC000036005770	569747170	/nfs/dbraw/zinc/74/71/70/569747170.db2.gz	CUKJGGPQOHEJJQ-UHFFFAOYSA-N	0	0	498.027	3.847	50	30		JHEARN
CCCCCCCCCn1c(NN=C(C)c2cccc([N+](=O)[O-])c2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000097976828	569748349	/nfs/dbraw/zinc/74/83/49/569748349.db2.gz	WXZPJKGWWFOHPP-QQXSKIMKSA-N	0	0	469.546	3.918	50	30		JHEARN
CCOC(=O)[C@@](O)(c1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1)C(F)(F)F	ZINC000098042930	569749817	/nfs/dbraw/zinc/74/98/17/569749817.db2.gz	UDTMPYZSWBDQRW-NSHDSACASA-N	0	0	459.236	3.771	50	30		JHEARN
COC(=O)CCCN1C/C(=C/c2csc([N+](=O)[O-])c2)C(=O)/C(=C\c2csc([N+](=O)[O-])c2)C1	ZINC000098009421	569749614	/nfs/dbraw/zinc/74/96/14/569749614.db2.gz	MWISDFDCBKFKSW-KNBRTIFXSA-N	0	0	477.520	3.931	50	30		JHEARN
C=CCN(CC(=O)Nc1nc(-c2ccccc2)cn1-c1ccc(OC)c(OC)c1)C(=O)CC(C)C	ZINC000036049362	569756263	/nfs/dbraw/zinc/75/62/63/569756263.db2.gz	YXWLJXQXQSMWTO-UHFFFAOYSA-N	0	0	476.577	4.556	50	30		JHEARN
O=C(C=CNc1ccccc1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCO2	ZINC000100478286	569761946	/nfs/dbraw/zinc/76/19/46/569761946.db2.gz	JPPLTAAEOCVKRW-QXMHVHEDSA-N	0	0	467.459	3.933	50	30		JHEARN
CCCOc1ccc(N2C(=O)C[C@@H](SC(=NC)Nc3ccc(C(=O)OC)cc3)C2=O)cc1	ZINC000100570683	569765008	/nfs/dbraw/zinc/76/50/08/569765008.db2.gz	NGHDUGGXWVTTED-LJQANCHMSA-N	0	0	455.536	3.534	50	30		JHEARN
C=CCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)S/C1=N/S(=O)(=O)c1ccc(C)cc1	ZINC000100913096	569775500	/nfs/dbraw/zinc/77/55/00/569775500.db2.gz	UWMHZOVSDRYXKE-JHHKTYBCSA-N	0	0	458.561	3.859	50	30		JHEARN
CC(C)n1ncc2c1nc(C1CC1)cc2C(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1	ZINC000036441084	569775852	/nfs/dbraw/zinc/77/58/52/569775852.db2.gz	ISAOMWGCTAVQLV-UHFFFAOYSA-N	0	0	466.567	3.613	50	30		JHEARN
Cc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1	ZINC000036447015	569775948	/nfs/dbraw/zinc/77/59/48/569775948.db2.gz	GHUNBPUTNNVRPB-VWLOTQADSA-N	0	0	474.586	3.553	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NC[C@H]3CCCO3)N2[C@@H]1c1ccc(F)cc1	ZINC000100934719	569776463	/nfs/dbraw/zinc/77/64/63/569776463.db2.gz	KOLZFWAUECZMCQ-DENIHFKCSA-N	0	0	471.554	3.815	50	30		JHEARN
CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/S(=O)(=O)c1ccc(C)cc1	ZINC000100975375	569778412	/nfs/dbraw/zinc/77/84/12/569778412.db2.gz	WPRJSAFCHZZTSM-OLRQPGBRSA-N	0	0	465.984	3.686	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(Br)c1)c1ccccc1	ZINC000101101140	569782840	/nfs/dbraw/zinc/78/28/40/569782840.db2.gz	AGVHFAIHUURORG-JBCNATCCSA-N	0	0	485.378	3.593	50	30		JHEARN
Cc1c(C#N)c2[nH]c3ccccc3n2c(=O)c1CCC(=O)N1CCN(c2cccc(Cl)c2)CC1	ZINC000101490870	569799882	/nfs/dbraw/zinc/79/98/82/569799882.db2.gz	SNINPLLCXIOHDT-UHFFFAOYSA-N	0	0	473.964	3.896	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC3CC3)N2[C@@H]1c1cc(OC)ccc1OC	ZINC000102745978	569819830	/nfs/dbraw/zinc/81/98/30/569819830.db2.gz	XQPODBLCWSNYLB-HSZRJFAPSA-N	0	0	483.590	3.924	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1Cl)c1ccc(F)cc1	ZINC000102871800	569826053	/nfs/dbraw/zinc/82/60/53/569826053.db2.gz	PYKOJVBLLUZVQU-JBCNATCCSA-N	0	0	458.917	3.623	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(I)cc1	ZINC000102927731	569827019	/nfs/dbraw/zinc/82/70/19/569827019.db2.gz	DQXHJXSFGDLRQZ-GROYHEBESA-N	0	0	481.286	3.651	50	30		JHEARN
O=[N+]([O-])c1ccc(N=NCCCCCN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1	ZINC000103582615	569836392	/nfs/dbraw/zinc/83/63/92/569836392.db2.gz	QAUJHIMXYLFORD-NCEWWTOFSA-N	0	0	460.363	3.985	50	30		JHEARN
COC(=O)CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Br)cc2)S/C1=N/c1ccccc1	ZINC000103701722	569837236	/nfs/dbraw/zinc/83/72/36/569837236.db2.gz	JZXZXMBXHUITKV-LWYOUWALSA-N	0	0	490.379	3.973	50	30		JHEARN
COc1ccc([C@@H]2Nc3ncnn3[C@@H](c3ccccc3)[C@@H]2NC=C2C(=O)CC(C)(C)CC2=O)cc1	ZINC000104768386	569846293	/nfs/dbraw/zinc/84/62/93/569846293.db2.gz	YHSGKYOUZNRUQU-GVAUOCQISA-N	0	0	471.561	3.843	50	30		JHEARN
C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/Cc3ccccc3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	ZINC000118920778	569863566	/nfs/dbraw/zinc/86/35/66/569863566.db2.gz	XHCMFPDIAHSYCE-DQZMZWKRSA-N	0	0	493.644	3.970	50	30	biogenic	JHEARN
Cc1cccc(NC(=S)NC[C@@]23C=C[C@@H](O2)[C@@H]2C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]23)c1	ZINC000169293169	569868117	/nfs/dbraw/zinc/86/81/17/569868117.db2.gz	NATUCWNZFXNFMR-ISJRUSPKSA-N	0	0	453.951	3.859	50	30		JHEARN
C=CCC[C@H](O)CN(CCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(C)c1	ZINC000169677860	569868999	/nfs/dbraw/zinc/86/89/99/569868999.db2.gz	BRBIXWAJSZYFIA-URXFXBBRSA-N	0	0	472.651	3.837	50	30		JHEARN
C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1OC)C[C@@H](O)COC(C)C	ZINC000169681703	569870873	/nfs/dbraw/zinc/87/08/73/569870873.db2.gz	DOOKHELTXYJTCM-IFMALSPDSA-N	0	0	488.650	3.535	50	30		JHEARN
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OC)ccc1OC	ZINC000169693413	569871460	/nfs/dbraw/zinc/87/14/60/569871460.db2.gz	RLFAZIBMJGJECW-CDAWJECPSA-N	0	0	471.550	3.659	50	30		JHEARN
C=CCN1C(=O)/C(=C\c2c(=O)n3cc(C)ccc3nc2N2C[C@H](C)C[C@@H](C)C2)SC1=S	ZINC000206226522	569874542	/nfs/dbraw/zinc/87/45/42/569874542.db2.gz	IPICNEACZIZBBF-NLTVTKDGSA-N	0	0	454.621	3.872	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@@H]1c1cccc(OC)c1	ZINC000217601157	569880463	/nfs/dbraw/zinc/88/04/63/569880463.db2.gz	UHACTSFCGPUNLY-MAODMQOUSA-N	0	0	467.543	3.690	50	30		JHEARN
C=CCNC(=O)CCCCCN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@@H]21	ZINC000217868353	569881924	/nfs/dbraw/zinc/88/19/24/569881924.db2.gz	JVLIPHWOXUBFBU-XMMPIXPASA-N	0	0	463.534	3.681	50	30	biogenic	JHEARN
COCCNC(=O)Cn1c(C)c(/C=C2\S/C(=N\c3ccccc3)N(N(C)C)C2=O)c2ccccc21	ZINC000220957182	569883667	/nfs/dbraw/zinc/88/36/67/569883667.db2.gz	DXLKJTVHGIZEML-DUVZRXQJSA-N	0	0	491.617	3.793	50	30		JHEARN
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000229941806	570042698	/nfs/dbraw/zinc/04/26/98/570042698.db2.gz	SCCHKZZHAYOHRT-GEDLKBKPSA-N	0	0	456.495	3.550	50	30		JHEARN
Cc1ccc(Nc2nc(N=NCc3ccccc3)nc(N3CCOCC3)n2)c(Br)c1	ZINC000252608499	570085723	/nfs/dbraw/zinc/08/57/23/570085723.db2.gz	HKUMREIRIAEYEK-UHFFFAOYSA-N	0	0	468.359	3.969	50	30		JHEARN
COC(=O)CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Br)cc2)SC1=Nc1ccccc1	ZINC000252616373	570086700	/nfs/dbraw/zinc/08/67/00/570086700.db2.gz	JZXZXMBXHUITKV-QGZVFWFLSA-N	0	0	490.379	3.973	50	30		JHEARN
CCOc1cc2c(cc1/C=C1\SC(=Nc3ccc(N4CCOCC4)cc3)N(C)C1=O)OCO2	ZINC000252622273	570087590	/nfs/dbraw/zinc/08/75/90/570087590.db2.gz	NRNHQBPJRJEDJJ-ITHWDPAFSA-N	0	0	467.547	3.884	50	30		JHEARN
O=[N+]([O-])c1ccc(OCc2ccc(C=NNS(=O)(=O)c3ccc(Br)cc3)o2)cc1	ZINC000252624792	570088083	/nfs/dbraw/zinc/08/80/83/570088083.db2.gz	PVFFPSYWNZNPMD-UHFFFAOYSA-N	0	0	480.296	3.842	50	30		JHEARN
COc1ccc2ccccc2c1[C@@H]1C(C(C)=O)=C(C)N=c2sc(=Cc3cc(C)[nH]c3C)c(=O)n21	ZINC000252675652	570093314	/nfs/dbraw/zinc/09/33/14/570093314.db2.gz	UPNDKKISNSACFU-VWLOTQADSA-N	0	0	471.582	3.931	50	30		JHEARN
CCCCCn1c2nc3ccccn3c(=O)c2cc(C#N)c1=NC(=O)c1ccccc1OCC	ZINC000252677465	570093958	/nfs/dbraw/zinc/09/39/58/570093958.db2.gz	YVJKERYFSQBVBO-UHFFFAOYSA-N	0	0	455.518	3.851	50	30		JHEARN
COc1cc(Br)c(C(=O)[C@@H]2O[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC	ZINC000253470704	570099001	/nfs/dbraw/zinc/09/90/01/570099001.db2.gz	AIDLVTHEDABKBU-QUCCMNQESA-N	0	0	453.285	3.815	50	30		JHEARN
COc1ccc([C@H]2O[C@H]2C(=O)c2cc(OC)c(OC)c(OC)c2Br)cc1OC	ZINC000253471711	570099511	/nfs/dbraw/zinc/09/95/11/570099511.db2.gz	XSOKVZSNRIPFHE-XLIONFOSSA-N	0	0	453.285	3.815	50	30		JHEARN
COC(=O)[C@@H]1CCCN1C(=O)CO/N=C1\C=C2CC[C@@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1	ZINC000253498861	570100747	/nfs/dbraw/zinc/10/07/47/570100747.db2.gz	ADIJLNHTNIIQSP-DCHNBTSGSA-N	0	0	472.626	3.847	50	30	biogenic	JHEARN
Cc1ccc(C)c(S(=O)(=O)c2c(N)n(N=Cc3cccc(O)c3)c3nc4ccccc4nc32)c1	ZINC000334158000	570184141	/nfs/dbraw/zinc/18/41/41/570184141.db2.gz	HKQCVOCUNNMPRZ-BJOMVJKOSA-N	0	0	471.542	3.986	50	30		JHEARN
Nc1c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc2n1N=Cc1ccc(O)c(O)c1	ZINC000334158336	570184358	/nfs/dbraw/zinc/18/43/58/570184358.db2.gz	HNOCIZBOQJEQDS-UHFFFAOYSA-N	0	0	493.932	3.728	50	30		JHEARN
CCOC(=O)Cc1csc(NC(=O)N[C@]2(C(F)(F)F)Oc3ccc(Cl)cc3O2)n1	ZINC000001470942	194125296	/nfs/dbraw/zinc/12/52/96/194125296.db2.gz	PVHWUCFORPMDPW-MRXNPFEDSA-N	0	0	451.810	3.725	50	30		JHEARN
CC(C)C[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1sc2c(c1C#N)CCCC2	ZINC000003117446	194228102	/nfs/dbraw/zinc/22/81/02/194228102.db2.gz	VPSFZAWAIQCSOH-IBGZPJMESA-N	0	0	453.564	3.825	50	30		JHEARN
CC(C)C[C@@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1sc2c(c1C#N)CCCC2	ZINC000003117447	194228110	/nfs/dbraw/zinc/22/81/10/194228110.db2.gz	VPSFZAWAIQCSOH-LJQANCHMSA-N	0	0	453.564	3.825	50	30		JHEARN
N#Cc1cccc(NC(=O)COC(=O)c2cc(S(=O)(=O)Nc3ccccc3Cl)ccc2O)c1	ZINC000003242798	194248988	/nfs/dbraw/zinc/24/89/88/194248988.db2.gz	SQGOCFDTTKDDDU-UHFFFAOYSA-N	0	0	485.905	3.514	50	30		JHEARN
CCCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1OC	ZINC000004789563	194399817	/nfs/dbraw/zinc/39/98/17/194399817.db2.gz	WOEREEYUBHDLOJ-VQUVXCFPSA-N	0	0	471.550	3.660	50	30		JHEARN
CCOc1cccc([C@@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)c1	ZINC000004787546	194398981	/nfs/dbraw/zinc/39/89/81/194398981.db2.gz	PQCMKGWGBJOIQN-XORNHQRDSA-N	0	0	485.577	3.667	50	30		JHEARN
Cn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)c1ccc(C#N)cc1	ZINC000009095794	194527313	/nfs/dbraw/zinc/52/73/13/194527313.db2.gz	IZSLFBYLXCBGLD-UHFFFAOYSA-N	0	0	460.346	3.899	50	30		JHEARN
Cc1c(C)n(Cc2ccco2)c(NC(=O)COC(=O)[C@@]23CCC(=O)N2c2ccccc2S3)c1C#N	ZINC000009882328	195010232	/nfs/dbraw/zinc/01/02/32/195010232.db2.gz	NXJDBSHTLXKQSN-VWLOTQADSA-N	0	0	490.541	3.729	50	30		JHEARN
C=CCSc1ccccc1NC(=O)CSc1nc2cc(S(N)(=O)=O)ccc2n1CC	ZINC000012603464	195048495	/nfs/dbraw/zinc/04/84/95/195048495.db2.gz	XUNRVLYGFIYXHX-UHFFFAOYSA-N	0	0	462.622	3.713	50	30		JHEARN
COc1ccc(CN2C(=O)CS/C2=N\N=C\c2ccc(O)c(OC)c2)cc1Br	ZINC000012651182	195076206	/nfs/dbraw/zinc/07/62/06/195076206.db2.gz	NWCZFRJYARCQGE-VITKLESHSA-N	0	0	464.341	3.637	50	30		JHEARN
C[C@@H]1CCCC[C@H]1NC(=O)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C#N)cc1	ZINC000012729075	195098131	/nfs/dbraw/zinc/09/81/31/195098131.db2.gz	AQCWNDIQNLDGAJ-OXQOHEQNSA-N	0	0	475.574	3.754	50	30		JHEARN
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1N[C@H](C)C(=O)Nc1sccc1C#N	ZINC000012792044	195132932	/nfs/dbraw/zinc/13/29/32/195132932.db2.gz	SIEGNJCGXOPOIE-OAHLLOKOSA-N	0	0	462.597	3.632	50	30		JHEARN
Cc1c(C)n(C2CCCC2)c(NC(=O)COC(=O)CCC(=O)N2CCC(c3ccccc3)=N2)c1C#N	ZINC000012823963	195150591	/nfs/dbraw/zinc/15/05/91/195150591.db2.gz	IEZCICROXZIVOT-UHFFFAOYSA-N	0	0	489.576	3.990	50	30		JHEARN
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](c3ccc(Cl)cc3)C3CC3)CC2)cc1	ZINC000012903889	195178478	/nfs/dbraw/zinc/17/84/78/195178478.db2.gz	HZWXWADGQRHUGN-QFIPXVFZSA-N	0	0	457.983	3.880	50	30		JHEARN
CCc1nc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)c(C#N)c2c1CSC(C)(C)C2	ZINC000020840248	195229950	/nfs/dbraw/zinc/22/99/50/195229950.db2.gz	HSROYFYDDYHASV-UHFFFAOYSA-N	0	0	465.579	3.954	50	30		JHEARN
COCc1cc(C)nc(OCC2=NN(C(C)=O)[C@H](c3ccc(-c4ccccc4[N+](=O)[O-])o3)O2)c1C#N	ZINC000021091325	195274792	/nfs/dbraw/zinc/27/47/92/195274792.db2.gz	KLNKQXBOXPLBLU-DEOSSOPVSA-N	0	0	491.460	3.846	50	30		JHEARN
CCOc1cc([C@@H]2C(=C(O)C3CC3)C(=O)C(=O)N2c2ccc3c(c2)OCCO3)ccc1OC	ZINC000058306434	195376618	/nfs/dbraw/zinc/37/66/18/195376618.db2.gz	IHKCVDOAMPNEMQ-JOCHJYFZSA-N	0	0	451.475	3.744	50	30		JHEARN
C=CCNC(=O)[C@@H]1CCCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(CCC)cc3)cc2)C1	ZINC000021706815	195319658	/nfs/dbraw/zinc/31/96/58/195319658.db2.gz	WDECSRASGVUSBG-OAQYLSRUSA-N	0	0	469.607	3.594	50	30		JHEARN
CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1	ZINC000096286704	130029723	/nfs/dbraw/zinc/02/97/23/130029723.db2.gz	FBZXTCSDQCEXNH-AFRYVWSKSA-N	0	0	483.659	3.767	50	30		JHEARN
Cc1cc(/C=C\C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c(C)n1-c1ccccc1	ZINC000096305161	130054973	/nfs/dbraw/zinc/05/49/73/130054973.db2.gz	IZEGXVAULRNIRC-SEYXRHQNSA-N	0	0	474.586	3.512	50	30		JHEARN
CCOc1cc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCCOC)ccc1O	ZINC000102490294	130144484	/nfs/dbraw/zinc/14/44/84/130144484.db2.gz	YWFULPXNCABRPT-MOBKVPTQSA-N	0	0	455.507	3.566	50	30		JHEARN
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(OC)c2)c1C	ZINC000102497880	130151598	/nfs/dbraw/zinc/15/15/98/130151598.db2.gz	FKAHCXZKUUWLTK-COUQNMRISA-N	0	0	489.528	3.834	50	30		JHEARN
COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cc(OC)c(OC)c(OC)c2)c1	ZINC000102518327	130171136	/nfs/dbraw/zinc/17/11/36/130171136.db2.gz	YEIALMXFGVKLJU-AYWGPLOBSA-N	0	0	490.512	3.738	50	30		JHEARN
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1	ZINC000102544874	130200252	/nfs/dbraw/zinc/20/02/52/130200252.db2.gz	WACSGWLGYIKEDN-ZHHPLPSFSA-N	0	0	499.560	3.959	50	30		JHEARN
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)s1	ZINC000102645875	130229631	/nfs/dbraw/zinc/22/96/31/130229631.db2.gz	OVHDDALOSZHFOO-LFVOPCPISA-N	0	0	475.998	3.557	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(OC)c2OC)cc1C	ZINC000102704474	130249807	/nfs/dbraw/zinc/24/98/07/130249807.db2.gz	FGLVIVAAHNUHQK-JBCNATCCSA-N	0	0	464.474	3.944	50	30		JHEARN
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccc(F)c1	ZINC000102752195	130291137	/nfs/dbraw/zinc/29/11/37/130291137.db2.gz	LMRMNHZXSZFIKK-JBCNATCCSA-N	0	0	453.445	3.682	50	30		JHEARN
O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(Cl)c1	ZINC000102878730	130353339	/nfs/dbraw/zinc/35/33/39/130353339.db2.gz	LCJLZLMYTGGQOI-HOGKFDNTSA-N	0	0	466.921	3.840	50	30		JHEARN
COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c(OC)c1	ZINC000102883237	130363217	/nfs/dbraw/zinc/36/32/17/130363217.db2.gz	MVABRULKTQEAIS-BQHDEFSVSA-N	0	0	457.910	3.958	50	30		JHEARN
O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(F)cc1	ZINC000102883360	130363785	/nfs/dbraw/zinc/36/37/85/130363785.db2.gz	QPUZORZAOKFIMK-AYWGPLOBSA-N	0	0	464.493	3.716	50	30		JHEARN
O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(F)cc1	ZINC000102883361	130363794	/nfs/dbraw/zinc/36/37/94/130363794.db2.gz	QPUZORZAOKFIMK-ZHHPLPSFSA-N	0	0	464.493	3.716	50	30		JHEARN
COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c1	ZINC000102883376	130364023	/nfs/dbraw/zinc/36/40/23/130364023.db2.gz	XPNKGINVNPBNGN-UGYXAWDVSA-N	0	0	457.910	3.958	50	30		JHEARN
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)cc1	ZINC000102893089	130375483	/nfs/dbraw/zinc/37/54/83/130375483.db2.gz	VDKBLSHLHBQKNJ-YMMFOPJESA-N	0	0	484.508	3.814	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1Cl)c1ccc(Cl)cc1	ZINC000102931758	130410377	/nfs/dbraw/zinc/41/03/77/130410377.db2.gz	UWPSAKPRZRWPHH-NHFXJNLRSA-N	0	0	461.345	3.747	50	30		JHEARN
C#CCOc1cc(Br)c(/C=C2/SC(=O)N([C@@H](C)C(=O)OCC)C2=O)cc1OCC	ZINC000002099110	518317971	/nfs/dbraw/zinc/31/79/71/518317971.db2.gz	LGQYWURRYMLYSU-VAKHEIKFSA-N	0	0	482.352	3.848	50	30		JHEARN
C/C(=N/NS(=O)(=O)c1ccc(Br)cc1)c1cccc(NC(=O)C(F)(F)F)c1	ZINC000020157421	518450827	/nfs/dbraw/zinc/45/08/27/518450827.db2.gz	TYMGKVGODIGWNX-YVNNLAQVSA-N	0	0	464.263	3.652	50	30		JHEARN
C=C(C)C[N@@H+](CC)Cc1cc(I)cc(I)c1[O-]	ZINC000016662829	518598571	/nfs/dbraw/zinc/59/85/71/518598571.db2.gz	YTMMAYMUDNBLQN-UHFFFAOYSA-N	0	0	457.093	3.999	50	30		JHEARN
C=C(C)CN1C(=O)N[C@](CC)(C2CCN(C(=O)c3ccc(N4CCCCC4)cc3)CC2)C1=O	ZINC000012156149	518602046	/nfs/dbraw/zinc/60/20/46/518602046.db2.gz	QESDCPHPFFJAON-AREMUKBSSA-N	0	0	452.599	3.806	50	30		JHEARN
C=CCN(C(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1)c1nc2c(s1)CCCC2	ZINC000015969026	518740003	/nfs/dbraw/zinc/74/00/03/518740003.db2.gz	FRIGORQTLQRSPG-IAGOWNOFSA-N	0	0	475.636	3.653	50	30		JHEARN
C=CCN(CC(=O)N1CCCN(c2ccc(-c3ccc(F)cc3)nn2)CC1)C(=O)c1cccc(F)c1	ZINC000036083284	518747609	/nfs/dbraw/zinc/74/76/09/518747609.db2.gz	PVKSXBBYZSFPTA-UHFFFAOYSA-N	0	0	491.542	3.789	50	30		JHEARN
C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C[C@H](O)COCC(C)C	ZINC000036309889	518750338	/nfs/dbraw/zinc/75/03/38/518750338.db2.gz	DBJIBOFWADNLAH-URXFXBBRSA-N	0	0	490.641	3.914	50	30		JHEARN
C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1OC)C[C@H](O)COC(C)C	ZINC000036309354	518752472	/nfs/dbraw/zinc/75/24/72/518752472.db2.gz	DOOKHELTXYJTCM-UNMCSNQZSA-N	0	0	488.650	3.535	50	30		JHEARN
C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1OC)C(=O)NCCC	ZINC000036122543	518755090	/nfs/dbraw/zinc/75/50/90/518755090.db2.gz	BTUCJIJDZFQPGR-LJQANCHMSA-N	0	0	457.596	3.869	50	30		JHEARN
C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1OC)C(=O)NC(C)C	ZINC000036122537	518755210	/nfs/dbraw/zinc/75/52/10/518755210.db2.gz	VAXABDUVHDSLHI-LJQANCHMSA-N	0	0	457.596	3.868	50	30		JHEARN
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2/sc3cc(F)ccc3n2CC)cc1	ZINC000011726396	518771040	/nfs/dbraw/zinc/77/10/40/518771040.db2.gz	NJYNMQPUUCPHSC-ZNTNEXAZSA-N	0	0	459.568	3.966	50	30		JHEARN
C=CCN(Cc1cnc(S(=O)(=O)Cc2ccc(C)cc2)n1Cc1ccccc1)C(=O)NCC	ZINC000036031593	518791181	/nfs/dbraw/zinc/79/11/81/518791181.db2.gz	MLHYLONFHBQCFH-UHFFFAOYSA-N	0	0	466.607	3.931	50	30		JHEARN
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCCc2ccc3c(c2)OCCO3)c1	ZINC000009671846	518818428	/nfs/dbraw/zinc/81/84/28/518818428.db2.gz	HRVRQDVLWCZBDP-UHFFFAOYSA-N	0	0	478.570	3.812	50	30		JHEARN
C=CCN1C(=O)N[C@H](c2cc(Br)ccc2OC)C(C(=O)Nc2cc(C)on2)=C1C	ZINC000010354321	518841481	/nfs/dbraw/zinc/84/14/81/518841481.db2.gz	LMMICZAGVBXZKK-GOSISDBHSA-N	0	0	461.316	3.919	50	30		JHEARN
C=CCN1C(=O)c2ccc(C(=O)Nc3nc(-c4ccc(NC(C)=O)cc4F)cs3)cc2C1=O	ZINC000010993311	518850355	/nfs/dbraw/zinc/85/03/55/518850355.db2.gz	NPKOMILNIDIXJM-UHFFFAOYSA-N	0	0	464.478	3.942	50	30		JHEARN
C=CCN1C(=O)c2ccc(C(=O)Nc3ccc(S(=O)(=O)N4[C@@H](C)CCC[C@@H]4C)cc3)cc2C1=O	ZINC000015020236	518850496	/nfs/dbraw/zinc/85/04/96/518850496.db2.gz	UNPSXXQRHDVIQX-IRXDYDNUSA-N	0	0	481.574	3.673	50	30		JHEARN
C=CCN1C2=C(C(=O)N([C@@H](Cc3ccccc3)C(=O)NCC(C)C)C2)[C@@H](c2cccc(C)c2)NC1=O	ZINC000035965596	518858148	/nfs/dbraw/zinc/85/81/48/518858148.db2.gz	VBLXTMRZDNQACH-JYFHCDHNSA-N	0	0	486.616	3.727	50	30		JHEARN
C=CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(OCCC)cc1)=C(O)C(=O)N2CCCOC	ZINC000009210217	518876679	/nfs/dbraw/zinc/87/66/79/518876679.db2.gz	RZKIQNPQSCZRNY-NDEPHWFRSA-N	0	0	490.556	3.777	50	30		JHEARN
C=CCNC(=O)c1ccc(Sc2ccc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)cc2)nc1	ZINC000033138554	518937329	/nfs/dbraw/zinc/93/73/29/518937329.db2.gz	YEZWOQABHXOOCX-UHFFFAOYSA-N	0	0	482.587	3.908	50	30		JHEARN
C=CCOC[C@H](O)CN(CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1	ZINC000036302467	518991708	/nfs/dbraw/zinc/99/17/08/518991708.db2.gz	RLFUCNAEWAHTBQ-HSZRJFAPSA-N	0	0	481.593	3.994	50	30		JHEARN
C=CCO[C@H]1[C@H](NC(=O)C2CC2)c2ccccc2C12CCN(C(=O)CSc1nnc(C)s1)CC2	ZINC000012200928	518999734	/nfs/dbraw/zinc/99/97/34/518999734.db2.gz	CHSIEPWTNZBDCN-YADHBBJMSA-N	0	0	498.674	3.651	50	30		JHEARN
C=CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)OC)C2=O)cc1OCC	ZINC000009261197	519001492	/nfs/dbraw/zinc/00/14/92/519001492.db2.gz	KDSXTNHOBPHXHQ-NTEUORMPSA-N	0	0	456.314	3.622	50	30		JHEARN
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(F)cc4)c(=O)n32)cc1	ZINC000002189757	519047025	/nfs/dbraw/zinc/04/70/25/519047025.db2.gz	HMRWDRMMKZWHIW-RNHBDSLOSA-N	0	0	478.545	3.502	50	30		JHEARN
C=CCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	ZINC000009233738	519060334	/nfs/dbraw/zinc/06/03/34/519060334.db2.gz	ARBIASFGMWTFBA-NXLSWJSLSA-N	0	0	480.536	3.535	50	30		JHEARN
C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCOC)c1	ZINC000009453212	519062973	/nfs/dbraw/zinc/06/29/73/519062973.db2.gz	UMSRTRAKHGRVHB-QHCPKHFHSA-N	0	0	465.502	3.637	50	30		JHEARN
C=CCc1ccc(OC[C@H](O)CN2C(=O)N[C@@](CC)(c3cccc(Cl)c3)C2=O)c(OC)c1	ZINC000012799740	519138655	/nfs/dbraw/zinc/13/86/55/519138655.db2.gz	DBLMMLOZBYAWFI-DVECYGJZSA-N	0	0	458.942	3.674	50	30		JHEARN
C=CCc1ccccc1OC(=O)CSc1nc(-c2ccc(OCC)cc2)nc2cc(=O)[nH]n21	ZINC000021885467	519143444	/nfs/dbraw/zinc/14/34/44/519143444.db2.gz	HTLUQRDLZWTRPF-UHFFFAOYSA-N	0	0	462.531	3.910	50	30		JHEARN
C=CCn1c(=O)c2c(nc1SCC(=O)NCCCOCc1ccccc1)sc1c2CCC1	ZINC000011971270	519156943	/nfs/dbraw/zinc/15/69/43/519156943.db2.gz	BHQJOGVAFDRSBN-UHFFFAOYSA-N	0	0	469.632	3.948	50	30		JHEARN
C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1OC	ZINC000023936383	519185201	/nfs/dbraw/zinc/18/52/01/519185201.db2.gz	POELPBHSFWMEQQ-UHFFFAOYSA-N	0	0	473.486	3.830	50	30		JHEARN
C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1ccccc1C(=O)NC1CC1	ZINC000009584907	519187531	/nfs/dbraw/zinc/18/75/31/519187531.db2.gz	OLIJOAKWCRMJRR-UHFFFAOYSA-N	0	0	477.590	3.975	50	30		JHEARN
C=CCn1c(SCC(=O)N(CC(=O)OCC)c2ccccc2)nc2cc(Cl)ccc2c1=O	ZINC000009085718	519198999	/nfs/dbraw/zinc/19/89/99/519198999.db2.gz	XZLVJYDDKNETNI-UHFFFAOYSA-N	0	0	471.966	3.924	50	30		JHEARN
C=CCn1c(SCC(=O)NC(=O)NCCOC)nnc1-c1cc2c(s1)CC[C@@H](C(C)(C)C)C2	ZINC000009944582	519204223	/nfs/dbraw/zinc/20/42/23/519204223.db2.gz	LFYRBACNCAALTF-MRXNPFEDSA-N	0	0	491.683	3.908	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1[C@@H](C)NC(=O)c1cccs1	ZINC000004196575	519221380	/nfs/dbraw/zinc/22/13/80/519221380.db2.gz	KDNSXFQRUGIEBT-CQSZACIVSA-N	0	0	485.591	3.534	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1	ZINC000009261759	519223441	/nfs/dbraw/zinc/22/34/41/519223441.db2.gz	HTGCHEZFXGUHOJ-SFHVURJKSA-N	0	0	479.606	3.932	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2ccccc2C(=O)NC2CC2)nnc1[C@@H]1COc2ccccc2O1	ZINC000009831826	519223741	/nfs/dbraw/zinc/22/37/41/519223741.db2.gz	BOFASPZPFDNDBW-NRFANRHFSA-N	0	0	491.573	3.600	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@H](C)NC(=O)c1ccccc1F	ZINC000001061779	519225989	/nfs/dbraw/zinc/22/59/89/519225989.db2.gz	HOZFCMQKHJOXNS-HNNXBMFYSA-N	0	0	469.542	3.834	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nc2sc(CC)cc2c1=O	ZINC000003308956	519229114	/nfs/dbraw/zinc/22/91/14/519229114.db2.gz	PEYUTOGGSWZZIQ-UHFFFAOYSA-N	0	0	488.660	3.976	50	30		JHEARN
C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(C(N)=O)cc2)nc2sc3c(c2c1=O)CCCC3	ZINC000016046355	519252449	/nfs/dbraw/zinc/25/24/49/519252449.db2.gz	OSOKPBBXZSQDPG-ZDUSSCGKSA-N	0	0	468.604	3.741	50	30		JHEARN
C=CCn1c(S[C@H](C)C(=O)N2CCN(Cc3ccccc3)CC2)nnc1-c1ccc(OC)cc1	ZINC000022019215	519254886	/nfs/dbraw/zinc/25/48/86/519254886.db2.gz	LVYOSBSLHMDDSI-HXUWFJFHSA-N	0	0	477.634	3.965	50	30		JHEARN
C=CCn1c(S[C@H](C)C(=O)N2CCNC2=O)nc2scc(-c3ccc(C)cc3)c2c1=O	ZINC000021664785	519255272	/nfs/dbraw/zinc/25/52/72/519255272.db2.gz	MOLZCNHAMHWGJB-CQSZACIVSA-N	0	0	454.577	3.652	50	30		JHEARN
C=CCn1c2ccccc2n(Cc2ccc(C(=O)NCCCc3ccccc3)cc2)c(=O)c1=O	ZINC000033272726	519265661	/nfs/dbraw/zinc/26/56/61/519265661.db2.gz	MXCFEBWPCYJARM-UHFFFAOYSA-N	0	0	453.542	3.760	50	30		JHEARN
CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(Oc3nnc(C)c(C)c3C#N)cc2)cc1	ZINC000040060502	519730055	/nfs/dbraw/zinc/73/00/55/519730055.db2.gz	HSWUPKCPLWQETG-UHFFFAOYSA-N	0	0	451.508	3.541	50	30		JHEARN
CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1ccccc1SCC(=O)N1CCc2ccccc21	ZINC000013115083	519829007	/nfs/dbraw/zinc/82/90/07/519829007.db2.gz	GYSQGAUEWKBMFF-VWLOTQADSA-N	0	0	465.575	3.579	50	30		JHEARN
CCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(C)c(F)c1)=C(O)C(=O)N2CCCOC	ZINC000009557155	519865590	/nfs/dbraw/zinc/86/55/90/519865590.db2.gz	PWMYOJFPEQQPSL-SANMLTNESA-N	0	0	466.509	3.660	50	30		JHEARN
CCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(C)c(F)c1)=C(O)C(=O)N2C[C@@H]1CCCO1	ZINC000009557483	519865729	/nfs/dbraw/zinc/86/57/29/519865729.db2.gz	CGACINNNNBOWMM-XRHLQHRESA-N	0	0	478.520	3.802	50	30		JHEARN
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(Cl)cc1	ZINC000034701996	519975727	/nfs/dbraw/zinc/97/57/27/519975727.db2.gz	PKMNGALEPPSPIT-YHBQJITHSA-N	0	0	461.942	3.533	50	30		JHEARN
CCCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCSCC2)SC1=S	ZINC000002253320	520177022	/nfs/dbraw/zinc/17/70/22/520177022.db2.gz	KVJCSAGEAQNWOW-ATVHPVEESA-N	0	0	462.666	3.510	50	30		JHEARN
CCC(=[NH+]CCN1CCOCC1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F	ZINC000020828568	520179983	/nfs/dbraw/zinc/17/99/83/520179983.db2.gz	RMBWQJBKWIWYNO-ZMOGYAJESA-N	0	0	453.490	3.738	50	30		JHEARN
CC1(C)CC2=C(C(=O)C1)[C@@](NC(=O)CCc1ccccc1)(C(F)(F)F)C(=O)N2C[C@H]1CCCO1	ZINC000012384422	520288922	/nfs/dbraw/zinc/28/89/22/520288922.db2.gz	MDDNKXFBKAPIEZ-OSPHWJPCSA-N	0	0	478.511	3.701	50	30		JHEARN
CC1(C)CC2=C(C(=O)C1)[C@](NC(=O)CCc1ccccc1)(C(F)(F)F)C(=O)N2C[C@H]1CCCO1	ZINC000012384421	520289624	/nfs/dbraw/zinc/28/96/24/520289624.db2.gz	MDDNKXFBKAPIEZ-MZNJEOGPSA-N	0	0	478.511	3.701	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(N(CC)CC)cc1	ZINC000020608662	520501381	/nfs/dbraw/zinc/50/13/81/520501381.db2.gz	DHWPOWONYQDRSR-ZAOYMGCJSA-N	0	0	454.567	3.709	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(Br)cc1	ZINC000020609401	520501856	/nfs/dbraw/zinc/50/18/56/520501856.db2.gz	LIXIKWOHZARZKV-LSKLOWJMSA-N	0	0	462.340	3.625	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccco3)C2)[C@H]1c1ccc2c(c1)OCO2	ZINC000016393529	520504664	/nfs/dbraw/zinc/50/46/64/520504664.db2.gz	HEGFNWQDWCFZDG-IRBZQWRBSA-N	0	0	493.512	3.722	50	30		JHEARN
CCN(CC)C(=S)SC/C(=N/NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1	ZINC000012346261	520566338	/nfs/dbraw/zinc/56/63/38/520566338.db2.gz	WBXGIEUOUSAVCC-ZZEZOPTASA-N	0	0	466.610	3.637	50	30		JHEARN
CCCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(OCC)cc1)=C(O)C(=O)N2CCOC	ZINC000009556871	520600675	/nfs/dbraw/zinc/60/06/75/520600675.db2.gz	HIXKSBNKOHPXMR-HHHXNRCGSA-N	0	0	478.545	3.611	50	30		JHEARN
CCCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(OC)c(C)c1)=C(O)C(=O)N2CCOC	ZINC000009557206	520601441	/nfs/dbraw/zinc/60/14/41/520601441.db2.gz	VXKSSWGRFLLOBD-HHHXNRCGSA-N	0	0	478.545	3.529	50	30		JHEARN
CCOc1cc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)ccc1O	ZINC000015952883	520782763	/nfs/dbraw/zinc/78/27/63/520782763.db2.gz	VSVVESFCRKIMBV-GCJKJVERSA-N	0	0	453.491	3.557	50	30		JHEARN
CCOc1cc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCCOC)ccc1O	ZINC000009019870	520783453	/nfs/dbraw/zinc/78/34/53/520783453.db2.gz	YMEFQNIJNIHBRI-QFIPXVFZSA-N	0	0	455.507	3.723	50	30		JHEARN
CC1=CC(C)(C)N2C(=O)/C(=N/NC(N)=S)c3cc(OC(=O)c4ccccc4Br)cc1c32	ZINC000012468045	520852698	/nfs/dbraw/zinc/85/26/98/520852698.db2.gz	KGKFBSLJWGXXDY-KOEQRZSOSA-N	0	0	499.390	3.748	50	30		JHEARN
CCCCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	ZINC000016741268	520897132	/nfs/dbraw/zinc/89/71/32/520897132.db2.gz	QTMCVZKOLVVFDU-DEOSSOPVSA-N	0	0	498.576	3.768	50	30		JHEARN
CC1CCN(Cc2nc3sc4c(c3c(NCCCc3[nH]nc(N)c3C#N)n2)CCC4)CC1	ZINC000012506476	521024465	/nfs/dbraw/zinc/02/44/65/521024465.db2.gz	ADLHNSDGDZYVCC-UHFFFAOYSA-N	0	0	450.616	3.634	50	30		JHEARN
CCCCn1nc(C(=O)Nc2cccc(S(=O)(=O)N=C3CCCCCN3)c2)c2ccccc2c1=O	ZINC000013041798	521394342	/nfs/dbraw/zinc/39/43/42/521394342.db2.gz	IYUZGZCNZYXWHS-UHFFFAOYSA-N	0	0	495.605	3.700	50	30		JHEARN
CCCN(C)C(=O)c1ccc(NN=C2C(=O)Nc3cc(C)c(I)cc32)cc1	ZINC000022665529	521472249	/nfs/dbraw/zinc/47/22/49/521472249.db2.gz	CCZGTJXZZIDEAU-UHFFFAOYSA-N	0	0	476.318	3.850	50	30		JHEARN
CCOc1ccccc1[C@@H]1C(C(=O)OCCSCC)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@H](C)C2	ZINC000009672964	521579618	/nfs/dbraw/zinc/57/96/18/521579618.db2.gz	BEBQZTNQSLLUQZ-UPKQVVFYSA-N	0	0	487.618	3.995	50	30		JHEARN
COc1cc(/C=C2\S/C(=N\c3ccccc3)NC2=O)cc(I)c1O	ZINC000033422765	521971135	/nfs/dbraw/zinc/97/11/35/521971135.db2.gz	MJZLVZIYTHJQQS-ZROIWOOFSA-N	0	0	452.273	3.897	50	30		JHEARN
COc1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)cc(I)c1OC	ZINC000002312035	522004996	/nfs/dbraw/zinc/00/49/96/522004996.db2.gz	FDUTZJKDWIVXTH-LSFURLLWSA-N	0	0	495.342	3.841	50	30		JHEARN
COC(=O)c1ccc(COc2c(/C=N/n3c(SC)nnc3C(F)F)cccc2OC)o1	ZINC000002792526	522046655	/nfs/dbraw/zinc/04/66/55/522046655.db2.gz	KKXFZFJOUXUKLY-LSFURLLWSA-N	0	0	452.439	3.787	50	30		JHEARN
COCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@@H]2c1cccc2ccccc21	ZINC000003646351	522054774	/nfs/dbraw/zinc/05/47/74/522054774.db2.gz	ZFNRYHQEMGVCKS-FQEVSTJZSA-N	0	0	451.482	3.501	50	30		JHEARN
CCc1nc(-c2cc(S(=O)(=O)N3CCC(C(=O)Nc4cccc(C#N)c4)CC3)c(C)s2)no1	ZINC000085650108	522141860	/nfs/dbraw/zinc/14/18/60/522141860.db2.gz	ZNPGADRIGHKCSI-UHFFFAOYSA-N	0	0	485.591	3.580	50	30		JHEARN
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccncc2)cc1	ZINC000016736580	522163205	/nfs/dbraw/zinc/16/32/05/522163205.db2.gz	QPCSMIVCTOPYDY-JOCHJYFZSA-N	0	0	476.460	3.794	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(CN2C(=O)c3ccccc3C2=O)o1	ZINC000001032513	522878182	/nfs/dbraw/zinc/87/81/82/522878182.db2.gz	ZMYGDIJVGKFNKV-HSZRJFAPSA-N	0	0	474.513	3.853	50	30		JHEARN
COc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC	ZINC000001155113	522919832	/nfs/dbraw/zinc/91/98/32/522919832.db2.gz	INAYBDSFLZMXIR-HXUWFJFHSA-N	0	0	483.546	3.639	50	30		JHEARN
COc1cc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccco2)ccc1O	ZINC000009403395	522953658	/nfs/dbraw/zinc/95/36/58/522953658.db2.gz	CLSVPYFVJNJMBU-FQEVSTJZSA-N	0	0	450.403	3.681	50	30		JHEARN
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2ccccc2)ccc1O	ZINC000009359649	522954729	/nfs/dbraw/zinc/95/47/29/522954729.db2.gz	ROXCZGVZABALRI-VWLOTQADSA-N	0	0	487.508	3.993	50	30		JHEARN
COc1cc([C@H]2c3c(=O)[nH]c(SC(C)C)nc3NC3=C2C(=O)CCC3)cc(OC)c1OC	ZINC000017113586	522968678	/nfs/dbraw/zinc/96/86/78/522968678.db2.gz	XDBRGIVDWIHGMT-QGZVFWFLSA-N	0	0	457.552	3.861	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(OC)c(OC)c1	ZINC000009086286	523280518	/nfs/dbraw/zinc/28/05/18/523280518.db2.gz	IZOBARCZGWPSJQ-JOCHJYFZSA-N	0	0	455.507	3.636	50	30		JHEARN
COc1ccc(CN=Nc2nc(NCc3ccccc3)nc(N3CCOCC3)n2)cc1Br	ZINC000015220936	523450615	/nfs/dbraw/zinc/45/06/15/523450615.db2.gz	RSBMKHSSKZFYPD-MFKUBSTISA-N	0	0	498.385	3.537	50	30		JHEARN
COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(Cc5ccccn5)c4ncn3n2)cc1OC	ZINC000009419116	523452926	/nfs/dbraw/zinc/45/29/26/523452926.db2.gz	CCKQPVYJOMVVGL-KVSWJAHQSA-N	0	0	471.521	3.707	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cc(OC)ccc2OC)cc1	ZINC000009241002	523562177	/nfs/dbraw/zinc/56/21/77/523562177.db2.gz	XTUDSAYDCKPBNQ-QHCPKHFHSA-N	0	0	460.486	3.886	50	30		JHEARN
CCn1nc(C)c(CNC(=NC(=O)c2ccc(OC)c(OC)c2)Nc2ccc(OC)c(OC)c2)c1C	ZINC000032971743	523642119	/nfs/dbraw/zinc/64/21/19/523642119.db2.gz	AWLAVZFGHRJMHH-UHFFFAOYSA-N	0	0	495.580	3.952	50	30		JHEARN
COc1ccc(C(=O)N2CCN(CC(=O)Nc3nnc(-c4cccc(C)c4)s3)CC2)cc1	ZINC000021704697	523646689	/nfs/dbraw/zinc/64/66/89/523646689.db2.gz	DEWNQCQSZQUASM-UHFFFAOYSA-N	0	0	451.552	3.568	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOc1ccccc1)[C@@H]2c1ccc(O)cc1	ZINC000020561123	523665541	/nfs/dbraw/zinc/66/55/41/523665541.db2.gz	IGVFMMYSNNMKMI-DQLWACAZSA-N	0	0	491.540	3.627	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(OC)cc1OC	ZINC000020387943	523666637	/nfs/dbraw/zinc/66/66/37/523666637.db2.gz	MMUKTECHWONOGB-ZGFCVWDJSA-N	0	0	483.561	3.803	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(O)cc1	ZINC000012320199	523667709	/nfs/dbraw/zinc/66/77/09/523667709.db2.gz	XRQFCXJFNSBLOU-XDCJIHQESA-N	0	0	453.535	3.881	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(OC)cc1OC	ZINC000009360765	523792524	/nfs/dbraw/zinc/79/25/24/523792524.db2.gz	AZCCXDKLCGBQEI-QFIPXVFZSA-N	0	0	455.507	3.716	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(Br)cc1	ZINC000009359275	523792634	/nfs/dbraw/zinc/79/26/34/523792634.db2.gz	VFYWEJYWQGWNJE-LJQANCHMSA-N	0	0	460.324	3.991	50	30		JHEARN
COCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(C(F)(F)F)c2)CC1	ZINC000009380763	523971444	/nfs/dbraw/zinc/97/14/44/523971444.db2.gz	ZLWPRFGBWWBGFJ-IBGZPJMESA-N	0	0	499.493	3.772	50	30		JHEARN
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(Cl)cc2)c1C	ZINC000009065089	524021491	/nfs/dbraw/zinc/02/14/91/524021491.db2.gz	UIFGZQYAOYZPTE-NRFANRHFSA-N	0	0	496.951	3.937	50	30		JHEARN
CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nnc(C)s2)cc1	ZINC000009223172	524052424	/nfs/dbraw/zinc/05/24/24/524052424.db2.gz	IBRPNIYAJDGKAL-FQEVSTJZSA-N	0	0	463.515	3.963	50	30		JHEARN
CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc1	ZINC000009459616	524052436	/nfs/dbraw/zinc/05/24/36/524052436.db2.gz	IICPMEWJQNRDTD-DEOSSOPVSA-N	0	0	473.529	3.885	50	30		JHEARN
COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccnc1	ZINC000012323841	524192086	/nfs/dbraw/zinc/19/20/86/524192086.db2.gz	FYMDLRUGYGWNLW-FQEVSTJZSA-N	0	0	452.898	3.609	50	30		JHEARN
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3cccnc3)oc21	ZINC000016319456	524256819	/nfs/dbraw/zinc/25/68/19/524256819.db2.gz	IQGHFEUIBKRXHF-NRFANRHFSA-N	0	0	458.474	3.702	50	30		JHEARN
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@@H]3c3cccnc3)oc21	ZINC000016319455	524258015	/nfs/dbraw/zinc/25/80/15/524258015.db2.gz	IQGHFEUIBKRXHF-OAQYLSRUSA-N	0	0	458.474	3.702	50	30		JHEARN
COc1ccc(N2C(=O)C[C@@H](SC(=N)NN=C(C)C=Cc3ccc(N(C)C)cc3)C2=O)cc1	ZINC000015162745	524392650	/nfs/dbraw/zinc/39/26/50/524392650.db2.gz	HVPJMPGVPQDOKI-HNGXTQMUSA-N	0	0	465.579	3.740	50	30		JHEARN
C[C@H](NC(=O)/C(C#N)=c1\s/c(=C/c2ccccc2Cl)c(=O)n1-c1ccccc1)c1ccccc1	ZINC000008951709	524876528	/nfs/dbraw/zinc/87/65/28/524876528.db2.gz	RNFXAPOQRJSASY-FSAJXIGKSA-N	0	0	485.996	3.933	50	30		JHEARN
COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cc(OC)c(OC)c(OC)c2)c1	ZINC000009560088	524892077	/nfs/dbraw/zinc/89/20/77/524892077.db2.gz	DAQXYBUOSPNISM-KBXCAEBGSA-N	0	0	467.518	3.734	50	30		JHEARN
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@H]3c3cccc(Cl)c3)ccc2O1	ZINC000009374065	524976728	/nfs/dbraw/zinc/97/67/28/524976728.db2.gz	XSWPUZUWJGLBDO-XDHUDOTRSA-N	0	0	496.991	3.964	50	30		JHEARN
Cc1ccc(NC(=O)/C(C#N)=c2\s/c(=C/c3ccccc3)c(=O)n2-c2ccccc2)cc1C	ZINC000012273846	524989573	/nfs/dbraw/zinc/98/95/73/524989573.db2.gz	NZJFRGBIDRWXGK-QCKPYFJXSA-N	0	0	451.551	3.658	50	30		JHEARN
COc1ccc(S(=O)(=O)N/N=C(/C)c2ccc(NC(=O)c3ccoc3C)cc2)cc1OC	ZINC000022564151	525016099	/nfs/dbraw/zinc/01/60/99/525016099.db2.gz	PVEWLPFJVVAYKK-OYKKKHCWSA-N	0	0	457.508	3.560	50	30		JHEARN
C[C@@H]1CN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2ccc(Cl)cc2)C[C@H](C)O1	ZINC000012062014	525073942	/nfs/dbraw/zinc/07/39/42/525073942.db2.gz	BGMBOBFWENOTFP-MDOVXXIYSA-N	0	0	456.955	3.935	50	30		JHEARN
COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)cc1	ZINC000009461213	525222401	/nfs/dbraw/zinc/22/24/01/525222401.db2.gz	IFDXIJBKIREUNQ-HSZRJFAPSA-N	0	0	458.470	3.640	50	30		JHEARN
COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccc(OC)c(OC)c3OC)C2)cc1OC	ZINC000012349820	525399984	/nfs/dbraw/zinc/39/99/84/525399984.db2.gz	KBCADCKIQIHHIY-CMJOXMDJSA-N	0	0	492.532	3.737	50	30		JHEARN
Cc1[nH]c2ccc(Br)cc2c1CC(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1	ZINC000032667932	525421016	/nfs/dbraw/zinc/42/10/16/525421016.db2.gz	LWBGNQUDMSEFJF-UHFFFAOYSA-N	0	0	489.395	3.891	50	30		JHEARN
Cc1c(C)n(Cc2ccco2)c(NC(=O)CN2CCC(n3c4ccccc4[nH]c3=O)CC2)c1C#N	ZINC000014019778	525684869	/nfs/dbraw/zinc/68/48/69/525684869.db2.gz	YAYZZXIEMOHTIK-UHFFFAOYSA-N	0	0	472.549	3.537	50	30		JHEARN
COc1cccc(/C=N/n2c(N)c(C(=O)NCc3ccccc3)c3nc4ccccc4nc32)c1OC	ZINC000002249504	525774210	/nfs/dbraw/zinc/77/42/10/525774210.db2.gz	VWWMLVJGBQBESG-OKCVXOCRSA-N	0	0	480.528	3.996	50	30		JHEARN
COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2cc(OC)c(OC)c(OC)c2)c1	ZINC000033444981	525782052	/nfs/dbraw/zinc/78/20/52/525782052.db2.gz	ZVONWOKIMGVVMD-QHCPKHFHSA-N	0	0	490.512	3.895	50	30		JHEARN
COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cc(OC)ccc2OC)c1	ZINC000009461040	525785222	/nfs/dbraw/zinc/78/52/22/525785222.db2.gz	KLGCDHFDRYOLDB-NRFANRHFSA-N	0	0	450.447	3.792	50	30		JHEARN
Cc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000020394773	525789221	/nfs/dbraw/zinc/78/92/21/525789221.db2.gz	KEJSRJYBQYJCDP-RUZDIDTESA-N	0	0	478.589	3.940	50	30		JHEARN
Cc1ccc(C(=O)C2=C(O)C(=O)N([C@H]3CCS(=O)(=O)C3)[C@@H]2c2ccc(C(C)C)cc2)cc1	ZINC000011913766	526028909	/nfs/dbraw/zinc/02/89/09/526028909.db2.gz	CEKXSUNKOOOTMI-RBBKRZOGSA-N	0	0	453.560	3.884	50	30		JHEARN
Cc1ccc2nc3c(cc(C#N)c(=O)n3-c3nnc(SCc4ccccc4Cl)s3)c(=O)n2c1	ZINC000008611518	526255739	/nfs/dbraw/zinc/25/57/39/526255739.db2.gz	OSZBQBXKZMGCHM-UHFFFAOYSA-N	0	0	492.973	3.976	50	30		JHEARN
Cc1nn(Cc2ccc(C)cc2)c(C)c1/C=C/C(=O)OCc1nc2ccccc2c(=O)n1CC#N	ZINC000009119752	526289099	/nfs/dbraw/zinc/28/90/99/526289099.db2.gz	DRSARGIINPMAJJ-OUKQBFOZSA-N	0	0	467.529	3.847	50	30		JHEARN
Cc1nnc(N=NCc2cc(Br)cc(Cl)c2OCc2ccc(F)cc2)n1N	ZINC000022635425	526354828	/nfs/dbraw/zinc/35/48/28/526354828.db2.gz	HYSCXYVCPBRJQL-UYOCIXKTSA-N	0	0	453.703	3.880	50	30		JHEARN
O=C(Oc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1)c1cccc(Br)c1	ZINC000004366008	526438740	/nfs/dbraw/zinc/43/87/40/526438740.db2.gz	ZUHURYUHFJEHIL-HYARGMPZSA-N	0	0	459.321	3.981	50	30		JHEARN
N#Cc1ccc(-c2ccc(OC(=O)/C=C\c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)cc1	ZINC000035104106	526581500	/nfs/dbraw/zinc/58/15/00/526581500.db2.gz	NGXCSNQDVPPTNH-RZNTYIFUSA-N	0	0	474.538	3.865	50	30		JHEARN
N#Cc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(-c4noc(C5CCC5)n4)cs3)C2)c1	ZINC000033129686	526720936	/nfs/dbraw/zinc/72/09/36/526720936.db2.gz	UMBFFKXJTHXLMT-QGZVFWFLSA-N	0	0	497.602	3.977	50	30		JHEARN
N#Cc1ccccc1Cn1c2ccsc2c(=O)n(-c2ccc(CC(=O)NCc3ccco3)cc2)c1=O	ZINC000006577873	526739248	/nfs/dbraw/zinc/73/92/48/526739248.db2.gz	HYQBAMMYEMQLLM-UHFFFAOYSA-N	0	0	496.548	3.586	50	30	aggregator	JHEARN
O=C(c1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)cc1Cl	ZINC000009067416	526824396	/nfs/dbraw/zinc/82/43/96/526824396.db2.gz	RRJIXYQOJVOFHS-IBGZPJMESA-N	0	0	465.333	3.887	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(F)cc1)c1ccc(Cl)cc1	ZINC000009173174	526951437	/nfs/dbraw/zinc/95/14/37/526951437.db2.gz	QOBACYUXJDRWJA-MRJHHRETSA-N	0	0	458.917	3.623	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(F)c1)c1ccc(Cl)cc1	ZINC000009066882	526951465	/nfs/dbraw/zinc/95/14/65/526951465.db2.gz	GDOOSHRWYABPLU-MRJHHRETSA-N	0	0	458.917	3.623	50	30		JHEARN
O=C1CCCC2=C1[C@H](c1cccnc1)c1c(=O)[nH]c(SCc3ccc([N+](=O)[O-])cc3)nc1N2	ZINC000020113193	526969858	/nfs/dbraw/zinc/96/98/58/526969858.db2.gz	LAVDUQUOIFDJAJ-SFHVURJKSA-N	0	0	461.503	3.930	50	30		JHEARN
Cc1nn(C)c(C)c1CCNC(=NC(=O)c1ccc(C)c(F)c1)Nc1ccc2c(c1)OCCO2	ZINC000032973843	527623931	/nfs/dbraw/zinc/62/39/31/527623931.db2.gz	SGWDFCGSJNJWQK-UHFFFAOYSA-N	0	0	465.529	3.696	50	30		JHEARN
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1)c1cccc([N+](=O)[O-])c1	ZINC000008859226	527662871	/nfs/dbraw/zinc/66/28/71/527662871.db2.gz	PJZDSXTZZQUBLV-MNZRUBLXSA-N	0	0	485.465	3.529	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(Cl)cc1)c1ccc2c(c1)OCCO2	ZINC000009357901	527672112	/nfs/dbraw/zinc/67/21/12/527672112.db2.gz	ZTQXLZBIQBZBEZ-QFIPXVFZSA-N	0	0	479.920	3.976	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(I)cc1	ZINC000102926543	536539767	/nfs/dbraw/zinc/53/97/67/536539767.db2.gz	ZFSDYZAWQWWIBB-SELCWUDQSA-N	0	0	477.298	3.749	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1Cl	ZINC000102926322	536564355	/nfs/dbraw/zinc/56/43/55/536564355.db2.gz	BPOGRPWRSORVBX-HOGKFDNTSA-N	0	0	488.943	3.632	50	30		JHEARN
COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccc(O)c(OC)c2)cc1	ZINC000102610943	536658569	/nfs/dbraw/zinc/65/85/69/536658569.db2.gz	OGBIYGPAZFHWHO-MOBKVPTQSA-N	0	0	476.441	3.944	50	30		JHEARN
COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1	ZINC000102729020	537074087	/nfs/dbraw/zinc/07/40/87/537074087.db2.gz	GCEYVBTYMGRVSK-JBCNATCCSA-N	0	0	480.473	3.644	50	30		JHEARN
CCn1cc(Br)c(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C)C3)n1	ZINC000000648005	553729107	/nfs/dbraw/zinc/72/91/07/553729107.db2.gz	NPVHXVYBPMGBCY-SECBINFHSA-N	0	0	452.403	3.850	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1OC	ZINC000000702690	553761366	/nfs/dbraw/zinc/76/13/66/553761366.db2.gz	AKKCHXHQMSANAZ-XMSQKQJNSA-N	0	0	455.482	3.990	50	30		JHEARN
C=CCn1c(=O)c2c(-c3ccc(F)cc3)csc2nc1SCC(=O)NC[C@H]1CCCO1	ZINC000001099188	553907256	/nfs/dbraw/zinc/90/72/56/553907256.db2.gz	YKVDRUOGSCVAJG-MRXNPFEDSA-N	0	0	459.568	3.837	50	30		JHEARN
COc1cc([C@@H]2NC(=S)NC3=C2C(=O)CCC3)ccc1OCC(=O)Nc1ccccc1C	ZINC000001110106	553909152	/nfs/dbraw/zinc/90/91/52/553909152.db2.gz	GPERMZMPQNSUOV-QHCPKHFHSA-N	0	0	451.548	3.547	50	30		JHEARN
CCOc1cc(/C=N/n2c(N)c(S(=O)(=O)c3ccccc3)c3nc4ccccc4nc32)ccc1O	ZINC000001283086	553940121	/nfs/dbraw/zinc/94/01/21/553940121.db2.gz	PFGFVYROCHGERF-JFLMPSFJSA-N	0	0	487.541	3.986	50	30		JHEARN
C=CCN1C(C(=O)c2ccccc2)=C(NC(=O)c2ccc(F)cc2)c2ccccc2S1(=O)=O	ZINC000001410067	553966849	/nfs/dbraw/zinc/96/68/49/553966849.db2.gz	HNPJMBSRMHNSIY-UHFFFAOYSA-N	0	0	462.502	3.998	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Br)c(O)c(OC)c1	ZINC000001461689	553975655	/nfs/dbraw/zinc/97/56/55/553975655.db2.gz	CUTMTLJXJBTKQG-KRWDZBQOSA-N	0	0	456.292	3.905	50	30		JHEARN
COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(OC)c1OC	ZINC000002055080	554013049	/nfs/dbraw/zinc/01/30/49/554013049.db2.gz	WPMIGNHBABRYBU-FQEVSTJZSA-N	0	0	459.539	3.506	50	30		JHEARN
C=CCn1c(SCC(=O)N(CC(=O)OCC)c2ccc(C)cc2)nnc1-c1ccncc1	ZINC000002181014	554079834	/nfs/dbraw/zinc/07/98/34/554079834.db2.gz	CAVRFXHUECKTHY-UHFFFAOYSA-N	0	0	451.552	3.523	50	30		JHEARN
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc2c(c1)OCO2	ZINC000002185666	554082731	/nfs/dbraw/zinc/08/27/31/554082731.db2.gz	ITPPLBYMCKMSOS-UQBPGWFLSA-N	0	0	461.514	3.967	50	30		JHEARN
Nc1c(C(=O)NC[C@H]2CCCO2)c2nc3ccccc3nc2n1/N=C/c1cccc(Br)c1	ZINC000002246421	554111668	/nfs/dbraw/zinc/11/16/68/554111668.db2.gz	ZZTWSUOFRFMAJS-WSFCMVBOSA-N	0	0	493.365	3.720	50	30		JHEARN
COc1ccccc1/C=N/n1c(N)c(C(=O)NCc2ccccc2)c2nc3ccccc3nc21	ZINC000002248195	554113032	/nfs/dbraw/zinc/11/30/32/554113032.db2.gz	WFGOELJDXCEVRI-MUFRIFMGSA-N	0	0	450.502	3.988	50	30		JHEARN
COc1ccc(CNC(=O)c2c(N)n(/N=C/c3cccc([N+](=O)[O-])c3)c3nc4ccccc4nc32)cc1	ZINC000002254144	554117460	/nfs/dbraw/zinc/11/74/60/554117460.db2.gz	XIBFWLKTOLQUCD-WKULSOCRSA-N	0	0	495.499	3.896	50	30		JHEARN
COc1ccc(/C=N/n2cnc3c4ccccc4[nH]c3c2=O)cc1CN1C(=O)c2ccccc2C1=O	ZINC000002280685	554130866	/nfs/dbraw/zinc/13/08/66/554130866.db2.gz	POSRVKCGIJYYKK-VFLNYLIXSA-N	0	0	477.480	3.565	50	30		JHEARN
COC(=O)c1c(/N=C/c2cc(I)ccc2O)sc2c1CCN(C)C2	ZINC000002296926	554138163	/nfs/dbraw/zinc/13/81/63/554138163.db2.gz	JPIIFFSGSIHKHC-UFWORHAWSA-N	0	0	456.305	3.583	50	30		JHEARN
COc1ccc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)cc1I	ZINC000002309448	554143207	/nfs/dbraw/zinc/14/32/07/554143207.db2.gz	NWXDRJLZFDIJHT-ZVBGSRNCSA-N	0	0	465.316	3.832	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccccc1	ZINC000002355249	554163683	/nfs/dbraw/zinc/16/36/83/554163683.db2.gz	OQZUFBJKSSHUSF-LUDQZLGDSA-N	0	0	450.947	3.618	50	30		JHEARN
COc1ccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3ccc(Cl)cc3)n(-c3ccccc3)c2=O)cc1	ZINC000002390524	554179369	/nfs/dbraw/zinc/17/93/69/554179369.db2.gz	LTCHFQOLZRXBJM-XYRMDKOISA-N	0	0	487.968	3.703	50	30		JHEARN
Cc1ccc(C)c(S(=O)(=O)c2c(N)n(/N=C/c3ccccn3)c3nc4ccccc4nc32)c1	ZINC000002430643	554204905	/nfs/dbraw/zinc/20/49/05/554204905.db2.gz	YYAOMBXTAOTXOK-MZJWZYIUSA-N	0	0	456.531	3.894	50	30		JHEARN
Cn1ncc(I)c1C(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F	ZINC000002778831	554341128	/nfs/dbraw/zinc/34/11/28/554341128.db2.gz	GLRABVQVFZYVSQ-UHFFFAOYSA-N	0	0	467.082	3.852	50	30		JHEARN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)cc1	ZINC000002806190	554356826	/nfs/dbraw/zinc/35/68/26/554356826.db2.gz	UYYGTRMRLZFQBV-YFZFPPMRSA-N	0	0	473.591	3.605	50	30		JHEARN
C=CCn1c(CNC(=O)c2cccs2)nnc1SCC(=O)Nc1nc2ccccc2s1	ZINC000002860696	554387102	/nfs/dbraw/zinc/38/71/02/554387102.db2.gz	SULCMKXVMLSWLF-UHFFFAOYSA-N	0	0	470.605	3.796	50	30		JHEARN
CC1(C)CC2=C(C(=O)C1)[C@](NC(=O)c1cccnc1)(C(F)(F)F)C(=O)N2Cc1ccc(F)cc1	ZINC000002863487	554389819	/nfs/dbraw/zinc/38/98/19/554389819.db2.gz	SAIOUMPYWODIDA-HSZRJFAPSA-N	0	0	475.442	3.937	50	30		JHEARN
C=CCn1c(CCNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1cccc(F)c1	ZINC000002880886	554402605	/nfs/dbraw/zinc/40/26/05/554402605.db2.gz	KCQPECSRQXZJTM-UHFFFAOYSA-N	0	0	453.543	3.615	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)c(OC)c2)cc1	ZINC000006089800	554504191	/nfs/dbraw/zinc/50/41/91/554504191.db2.gz	CLRZAQHIKBCEGD-HSZRJFAPSA-N	0	0	460.486	3.973	50	30		JHEARN
COc1cc(Br)cc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1O	ZINC000006905963	554561493	/nfs/dbraw/zinc/56/14/93/554561493.db2.gz	VHMXPXRSTUKONW-OEAKJJBVSA-N	0	0	490.406	3.775	50	30		JHEARN
C=C1CC[C@@H]2[C@@](C)(COC(C)=O)[C@@H](OC(C)=O)CC[C@@]2(C)[C@H]1C[C@H](OC(C)=O)C1=CCOC1=O	ZINC000008385178	554568203	/nfs/dbraw/zinc/56/82/03/554568203.db2.gz	PUIQSQQJZQROJF-NVRZZMOUSA-N	0	0	476.566	3.675	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@@H]1c1cccnc1	ZINC000008415659	554578797	/nfs/dbraw/zinc/57/87/97/554578797.db2.gz	JRXLKXBAEPJUQH-FOVJLYNBSA-N	0	0	490.556	3.804	50	30		JHEARN
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)cc1	ZINC000008779708	554677054	/nfs/dbraw/zinc/67/70/54/554677054.db2.gz	IYQMHMZOMWZFOD-QFIPXVFZSA-N	0	0	470.591	3.836	50	30		JHEARN
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@H]3c3ccc(C)cc3)oc21	ZINC000008837326	554738057	/nfs/dbraw/zinc/73/80/57/554738057.db2.gz	MOEZWWDKXQRGTL-AYWGPLOBSA-N	0	0	476.529	3.504	50	30		JHEARN
CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C)cc2)cc1	ZINC000008837708	554738774	/nfs/dbraw/zinc/73/87/74/554738774.db2.gz	NCAGIHNJESESET-DEOSSOPVSA-N	0	0	464.562	3.694	50	30		JHEARN
C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	ZINC000008838132	554739583	/nfs/dbraw/zinc/73/95/83/554739583.db2.gz	SLUZMANFGYNWBT-RUZDIDTESA-N	0	0	492.572	3.561	50	30		JHEARN
Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)c1C#N	ZINC000008860854	554757263	/nfs/dbraw/zinc/75/72/63/554757263.db2.gz	OCJYVEOENNFZGZ-RBBKRZOGSA-N	0	0	464.566	3.702	50	30		JHEARN
C=CCN1c2ccccc2[C@]2(c3c(oc4ccc(C)cc4c3=O)C(=O)N2C[C@@H]2CCCO2)C1=O	ZINC000008917016	554811901	/nfs/dbraw/zinc/81/19/01/554811901.db2.gz	DGDZRPQUDYMEAD-SOKVYYICSA-N	0	0	456.498	3.512	50	30	biogenic	JHEARN
CCOC(=O)c1[nH]c2ccc(OC)cc2c1C=Nn1cc(O)c(-c2nc3ccccc3s2)c1N	ZINC000008991038	554852466	/nfs/dbraw/zinc/85/24/66/554852466.db2.gz	BMIJUCYNSPKEBO-KBKYJPHKSA-N	0	0	475.530	3.509	50	30		JHEARN
C=CCn1c(Cc2ccccc2)nnc1SCC(=O)N1CCN(c2ccc(F)cc2)CC1	ZINC000009096329	554894961	/nfs/dbraw/zinc/89/49/61/554894961.db2.gz	NHNUHXASOVENAS-UHFFFAOYSA-N	0	0	451.571	3.635	50	30		JHEARN
COCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)/C=C/c1ccc(Cl)cc1	ZINC000009222219	554990917	/nfs/dbraw/zinc/99/09/17/554990917.db2.gz	AZFAPZOKWQLRPN-DBBKAJAMSA-N	0	0	487.947	3.660	50	30		JHEARN
CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2ccc(C#N)c(Cl)c2)c1	ZINC000009283714	555055441	/nfs/dbraw/zinc/05/54/41/555055441.db2.gz	GINOSNIZMBQNIO-UHFFFAOYSA-N	0	0	484.361	3.691	50	30		JHEARN
COc1ccc(C(=O)N[C@@H](c2nnc(SCC(=O)c3ccc(C#N)cc3)n2C)C(C)C)cc1	ZINC000009426812	555191466	/nfs/dbraw/zinc/19/14/66/555191466.db2.gz	IGUFCQPMNVXJAS-OAQYLSRUSA-N	0	0	463.563	3.797	50	30		JHEARN
CCCCOc1ccc(C(=O)NCC(=O)OCC(=O)Nc2sc3c(c2C#N)CCCC3)cc1	ZINC000009452981	555224557	/nfs/dbraw/zinc/22/45/57/555224557.db2.gz	UZDVVDSFPBCTMB-UHFFFAOYSA-N	0	0	469.563	3.589	50	30		JHEARN
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)[C@@H](CCSC)NC(=O)c1ccc(Cl)cc1	ZINC000009492131	555271494	/nfs/dbraw/zinc/27/14/94/555271494.db2.gz	YEYSRAQGYGDIOA-MRXNPFEDSA-N	0	0	496.010	3.627	50	30		JHEARN
CCOc1ccc(-c2nc3cc(=O)[nH]n3c(SCC(=O)N(CCC#N)c3ccccc3)n2)cc1	ZINC000009641500	555352005	/nfs/dbraw/zinc/35/20/05/555352005.db2.gz	LWBKSEUFWPTYLP-UHFFFAOYSA-N	0	0	474.546	3.522	50	30		JHEARN
CC(C)CCn1c(SCC(=O)OCC(=O)Nc2sccc2C#N)nc2ccccc2c1=O	ZINC000009593936	555409668	/nfs/dbraw/zinc/40/96/68/555409668.db2.gz	AHBQCNLROBIJTP-UHFFFAOYSA-N	0	0	470.576	3.650	50	30		JHEARN
CC1(C)Cc2c(C#N)c(SCC(=O)c3ccc([N+](=O)[O-])cc3)nc(N3CCOCC3)c2CO1	ZINC000013512070	555483480	/nfs/dbraw/zinc/48/34/80/555483480.db2.gz	BPCPULMWDZDQSV-UHFFFAOYSA-N	0	0	468.535	3.524	50	30		JHEARN
CC(C)Oc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1	ZINC000013534996	555488269	/nfs/dbraw/zinc/48/82/69/555488269.db2.gz	XIHQIEWJLULQBV-QHCPKHFHSA-N	0	0	468.525	3.523	50	30		JHEARN
C[C@H](Sc1ccc(S(=O)(=O)N2CCCCCC2)cn1)C(=O)Nc1sccc1C#N	ZINC000009782527	555503317	/nfs/dbraw/zinc/50/33/17/555503317.db2.gz	WNVBDTQFZFVESM-AWEZNQCLSA-N	0	0	450.611	3.699	50	30		JHEARN
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC(c4nc5ccccc5s4)CC3)CC2)cc1	ZINC000009783443	555504738	/nfs/dbraw/zinc/50/47/38/555504738.db2.gz	AEZSIDIOYQWPSX-UHFFFAOYSA-N	0	0	494.642	3.975	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(F)cccc3Cl)c(=O)n2[C@@H]1c1ccccc1	ZINC000019878965	555524892	/nfs/dbraw/zinc/52/48/92/555524892.db2.gz	DNCQKPPFFNOWNL-UBXANZILSA-N	0	0	468.937	3.757	50	30		JHEARN
N#CCCN1CCN(C2=NC(=O)/C(=C\c3ccccc3OCc3ccc([N+](=O)[O-])cc3)S2)CC1	ZINC000013618264	555537210	/nfs/dbraw/zinc/53/72/10/555537210.db2.gz	QWNLSJLDDKQETE-CJLVFECKSA-N	0	0	477.546	3.675	50	30		JHEARN
C=CC/C=C/COc1cc(OCOC)cc2c1C(=O)c1c(OCOC)cc(OCOC)cc1C2=O	ZINC000019911691	555538062	/nfs/dbraw/zinc/53/80/62/555538062.db2.gz	ZNKMHGJUHZRFSC-BQYQJAHWSA-N	0	0	484.501	3.921	50	30		JHEARN
N#Cc1c(NC(=O)CN2CCN(Cc3ccccc3)CC2)sc2c1CCN(Cc1ccccc1)C2	ZINC000019921329	555539787	/nfs/dbraw/zinc/53/97/87/555539787.db2.gz	DYCBMLRPQNHPLO-UHFFFAOYSA-N	0	0	485.657	3.934	50	30		JHEARN
COc1ccc(CCN2CC(=O)C(c3nc(-c4ccc(OC)c(OC)c4)cs3)=C2N)cc1	ZINC000013655156	555554621	/nfs/dbraw/zinc/55/46/21/555554621.db2.gz	CFJHSLXAJZTVKG-UHFFFAOYSA-N	0	0	451.548	3.591	50	30		JHEARN
COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccncc1	ZINC000013727975	555601867	/nfs/dbraw/zinc/60/18/67/555601867.db2.gz	VZAAGKNGQDVZIL-HXUWFJFHSA-N	0	0	452.898	3.609	50	30		JHEARN
N#Cc1c(COC(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cn2ccccc12	ZINC000010189440	555645387	/nfs/dbraw/zinc/64/53/87/555645387.db2.gz	AVJSCSPLCZOPFD-UHFFFAOYSA-N	0	0	491.491	3.974	50	30		JHEARN
C/C(=N/Oc1cc(NC(=O)CCCn2nc([N+](=O)[O-])cc2C)cc([N+](=O)[O-])c1)c1ccncc1	ZINC000020116354	555653915	/nfs/dbraw/zinc/65/39/15/555653915.db2.gz	FIAATAZCWYHIIZ-MYYYXRDXSA-N	0	0	467.442	3.625	50	30		JHEARN
CCOC(=O)C1=C(CSc2nc(C)cc(C)c2C#N)NC(=O)N[C@@H]1c1ccc(OC)c(COC)c1	ZINC000013960631	555664112	/nfs/dbraw/zinc/66/41/12/555664112.db2.gz	DYTAHPMGXBLAQE-JOCHJYFZSA-N	0	0	496.589	3.689	50	30		JHEARN
COc1ccccc1[C@H]1C(C(=O)c2cc3ccccc3o2)=C(O)C(=O)N1CCCN1CCOCC1	ZINC000020150083	555666100	/nfs/dbraw/zinc/66/61/00/555666100.db2.gz	RMVPYQWZUIKWHT-DEOSSOPVSA-N	0	0	476.529	3.742	50	30		JHEARN
Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1	ZINC000020167608	555678131	/nfs/dbraw/zinc/67/81/31/555678131.db2.gz	FNBMZRBVTKNOGE-QHCPKHFHSA-N	0	0	479.533	3.512	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc1OC	ZINC000020177238	555682744	/nfs/dbraw/zinc/68/27/44/555682744.db2.gz	KULNVWVBYVBWKQ-UPNLOYSTSA-N	0	0	471.550	3.659	50	30		JHEARN
Cc1ccc([C@@H]2c3c(=O)[nH]c(SCCN4CCOCC4)nc3NC3=C2C(=O)CC(C)(C)C3)cc1	ZINC000020181734	555689247	/nfs/dbraw/zinc/68/92/47/555689247.db2.gz	UZFIIHXKLLAYBL-FQEVSTJZSA-N	0	0	480.634	3.703	50	30		JHEARN
Cc1ccc([C@H]2c3c(=O)[nH]c(SCCN4CCOCC4)nc3NC3=C2C(=O)CC(C)(C)C3)cc1	ZINC000020181732	555689268	/nfs/dbraw/zinc/68/92/68/555689268.db2.gz	UZFIIHXKLLAYBL-HXUWFJFHSA-N	0	0	480.634	3.703	50	30		JHEARN
N#Cc1ccccc1S(=O)(=O)N1CCN(c2ncnc3scc(-c4ccc(F)cc4)c32)CC1	ZINC000014129656	555699702	/nfs/dbraw/zinc/69/97/02/555699702.db2.gz	HSXBJTOLTZTUAB-UHFFFAOYSA-N	0	0	479.562	3.880	50	30		JHEARN
N#Cc1ccccc1OCC(=O)N(Cc1nnc(-c2ccccc2Br)o1)C1CC1	ZINC000014165179	555718035	/nfs/dbraw/zinc/71/80/35/555718035.db2.gz	MVTAISUSWWTMAH-UHFFFAOYSA-N	0	0	453.296	3.941	50	30		JHEARN
CCCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	ZINC000020227832	555718433	/nfs/dbraw/zinc/71/84/33/555718433.db2.gz	LYNATCQHYDIGNM-RUZDIDTESA-N	0	0	494.588	3.785	50	30		JHEARN
CCCOc1cccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1	ZINC000020262818	555745061	/nfs/dbraw/zinc/74/50/61/555745061.db2.gz	IEUZFSXJJCTEGV-VWLOTQADSA-N	0	0	494.588	3.785	50	30		JHEARN
CCCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)c1	ZINC000020264390	555746554	/nfs/dbraw/zinc/74/65/54/555746554.db2.gz	PXEPHGDFNOZJRL-JOCHJYFZSA-N	0	0	470.591	3.838	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	ZINC000020264412	555746565	/nfs/dbraw/zinc/74/65/65/555746565.db2.gz	VKDBVQCMGKVUOZ-XMMPIXPASA-N	0	0	498.551	3.534	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)c3cc(Cl)ccc3[O-])=C(O)C(=O)N2CCC[NH+](C)C)cc1	ZINC000020308960	555765389	/nfs/dbraw/zinc/76/53/89/555765389.db2.gz	CVTINSVBHVMUEM-OAQYLSRUSA-N	0	0	458.942	3.974	50	30		JHEARN
CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2[O-])[C@H]1c1ccc(F)cc1	ZINC000020310276	555768401	/nfs/dbraw/zinc/76/84/01/555768401.db2.gz	DPQXQZUWOMGWOC-JOCHJYFZSA-N	0	0	456.514	3.850	50	30		JHEARN
C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1	ZINC000011325432	555772900	/nfs/dbraw/zinc/77/29/00/555772900.db2.gz	GPESRUNUVSDYEL-QGZVFWFLSA-N	0	0	493.541	3.926	50	30		JHEARN
C=CCCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2/sc3cc(OC)ccc3n2C)cc1	ZINC000012139825	555916145	/nfs/dbraw/zinc/91/61/45/555916145.db2.gz	UXVXBYXTQUCISB-WCWDXBQESA-N	0	0	471.604	3.742	50	30		JHEARN
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](c3cccs3)c3ccccc3)CC2)cc1	ZINC000012271792	555947490	/nfs/dbraw/zinc/94/74/90/555947490.db2.gz	OESODSAPCOXAQV-QHCPKHFHSA-N	0	0	465.600	3.926	50	30		JHEARN
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1	ZINC000022867687	555962925	/nfs/dbraw/zinc/96/29/25/555962925.db2.gz	YPWKNKSGGAVYNE-UHFFFAOYSA-N	0	0	475.954	3.628	50	30		JHEARN
N#Cc1ccccc1[C@](C(N)=O)(c1ccccc1)[C@@](C(N)=O)(c1ccccc1)c1ccccc1C#N	ZINC000015800156	556008410	/nfs/dbraw/zinc/00/84/10/556008410.db2.gz	SYCBCLBXXVTPSZ-KYJUHHDHSA-N	0	0	470.532	3.673	50	30		JHEARN
CN(Cc1ccccc1N1CCCCC1)C(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1	ZINC000012594020	556089266	/nfs/dbraw/zinc/08/92/66/556089266.db2.gz	OEFXYKDBUVHPPI-UHFFFAOYSA-N	0	0	480.634	3.608	50	30		JHEARN
C=CCn1c(SCC(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)nnc1C1CC1	ZINC000012738798	556107217	/nfs/dbraw/zinc/10/72/17/556107217.db2.gz	CAAUMGBLGQABIW-UHFFFAOYSA-N	0	0	453.490	3.550	50	30		JHEARN
C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CCCC4)cc2)C[C@H](C)O1	ZINC000016004781	556107471	/nfs/dbraw/zinc/10/74/71/556107471.db2.gz	CIUBUPYLUSXTCY-GASCZTMLSA-N	0	0	459.593	3.549	50	30		JHEARN
CCOC(=O)c1cnn(-c2ccc(NC(=O)COc3ccccc3C#N)cc2)c1C(F)(F)F	ZINC000024646507	556143638	/nfs/dbraw/zinc/14/36/38/556143638.db2.gz	DQFZVTVIYCLLMI-UHFFFAOYSA-N	0	0	458.396	3.957	50	30		JHEARN
Cc1cccc(Cc2cnc(NC(=O)CN(C)S(=O)(=O)c3ccc(C#N)cc3)s2)c1Cl	ZINC000024757200	556150610	/nfs/dbraw/zinc/15/06/10/556150610.db2.gz	SSYHMBVXJSFWEN-UHFFFAOYSA-N	0	0	474.995	3.827	50	30		JHEARN
Cc1ccccc1Nc1nc(CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cs1	ZINC000025572374	556221859	/nfs/dbraw/zinc/22/18/59/556221859.db2.gz	CONJOAUBBDNPJR-UHFFFAOYSA-N	0	0	453.593	3.573	50	30		JHEARN
C=CCn1c(SCC(=O)N2CCN(C(=O)c3cccs3)CC2)nnc1C1CCCCC1	ZINC000013029066	556223596	/nfs/dbraw/zinc/22/35/96/556223596.db2.gz	PIZFGFQBNMDHIL-UHFFFAOYSA-N	0	0	459.641	3.650	50	30		JHEARN
C=CCn1c(SCc2nc3cc(S(=O)(=O)N(CC)CC)ccc3[nH]2)nc2ccsc2c1=O	ZINC000026085326	556240541	/nfs/dbraw/zinc/24/05/41/556240541.db2.gz	JMCHIFOVIBZYFP-UHFFFAOYSA-N	0	0	489.648	3.843	50	30		JHEARN
COc1cc([C@H]2c3c(=O)[nH][nH]c3NC3=C2C(=O)CC(C)(C)C3)cc(I)c1O	ZINC000018195828	556302684	/nfs/dbraw/zinc/30/26/84/556302684.db2.gz	ADOFXDQXNJOYDY-CYBMUJFWSA-N	0	0	481.290	3.635	50	30		JHEARN
CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN(C)C)[C@]23c2ccccc2N(CCC)C3=O)cc1	ZINC000027988036	556311410	/nfs/dbraw/zinc/31/14/10/556311410.db2.gz	ZYNUZQSEBFSRPS-MUUNZHRXSA-N	0	0	491.588	3.526	50	30		JHEARN
C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2C)S/C1=N/S(=O)(=O)c1ccc(C)cc1	ZINC000018246938	556315569	/nfs/dbraw/zinc/31/55/69/556315569.db2.gz	XZOONSALVBJOBV-DRGFOCDESA-N	0	0	457.577	3.507	50	30		JHEARN
COc1ccc(/C=N/n2c(C)nnc2SCC(=O)Nc2ccc(Br)cc2)cc1	ZINC000028114211	556315931	/nfs/dbraw/zinc/31/59/31/556315931.db2.gz	XXUMYKHBQONWLG-SRZZPIQSSA-N	0	0	460.357	3.971	50	30		JHEARN
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OCC)c(OC)c1	ZINC000019723391	556362217	/nfs/dbraw/zinc/36/22/17/556362217.db2.gz	RSMDGKHZUFIEGY-OTPBECDQSA-N	0	0	471.550	3.660	50	30		JHEARN
CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2cc3c(cc2Br)OCO3)C2=C(CCCC2=O)N1	ZINC000019761940	556367134	/nfs/dbraw/zinc/36/71/34/556367134.db2.gz	XVJNJAFDOPPSKS-ASSNKEHSSA-N	0	0	490.350	3.868	50	30		JHEARN
COc1ccc(C=CC(=O)Nc2ccc(S(=O)(=O)N=C3CCCCCN3)cc2)c(OC)c1	ZINC000030679172	556369759	/nfs/dbraw/zinc/36/97/59/556369759.db2.gz	HNZCRNOJFUHSSW-RIYZIHGNSA-N	0	0	457.552	3.607	50	30		JHEARN
C=CCn1c(COc2ccccc2F)nnc1S[C@H](C)C(=O)N1CC(=O)Nc2ccccc21	ZINC000032774378	556490775	/nfs/dbraw/zinc/49/07/75/556490775.db2.gz	CYDKIQMURFCKHX-OAHLLOKOSA-N	0	0	467.526	3.648	50	30		JHEARN
N#Cc1ccc(S(=O)(=O)c2c(C(=O)N3CCSCC3)cnc3ccc(Cl)cc32)cc1	ZINC000032926532	556543580	/nfs/dbraw/zinc/54/35/80/556543580.db2.gz	ODKBAMIZKUCPSC-UHFFFAOYSA-N	0	0	457.964	3.782	50	30		JHEARN
CC(C)CN(C(=O)COC(=O)c1ccccc1Sc1ccccc1C#N)[C@@H]1CCS(=O)(=O)C1	ZINC000008694182	562954669	/nfs/dbraw/zinc/95/46/69/562954669.db2.gz	NIHSJQIXHWDCRR-LJQANCHMSA-N	0	0	486.615	3.538	50	30		JHEARN
O=C(Cc1csc(-c2ccc(F)cc2)n1)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1	ZINC000035421679	563120190	/nfs/dbraw/zinc/12/01/90/563120190.db2.gz	ZHOQHXAXWOABPG-UHFFFAOYSA-N	0	0	458.540	3.601	50	30		JHEARN
C=CCN(c1ccccc1)S(=O)(=O)c1ccc2ncc(C(=O)NCc3ccccc3)c(O)c2c1	ZINC000006296463	569588745	/nfs/dbraw/zinc/58/87/45/569588745.db2.gz	NUARQTOZAMGPME-UHFFFAOYSA-N	0	0	473.554	3.839	50	30		JHEARN
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCOC)cc1OC	ZINC000008433290	569589549	/nfs/dbraw/zinc/58/95/49/569589549.db2.gz	FIZSEDGBRQQSFC-QFIPXVFZSA-N	0	0	455.507	3.636	50	30		JHEARN
N#Cc1nc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)oc1N1CCN(Cc2ccccc2)CC1	ZINC000054358663	569589930	/nfs/dbraw/zinc/58/99/30/569589930.db2.gz	KNVNVIYCICVTRP-MOSHPQCFSA-N	0	0	491.598	3.863	50	30		JHEARN
CCOc1cc(CN=Nc2nncc(-c3ccccc3OC)n2)cc(I)c1O	ZINC000008452849	569591142	/nfs/dbraw/zinc/59/11/42/569591142.db2.gz	VGKLROXCEQFVOH-UFFVCSGVSA-N	0	0	491.289	3.702	50	30		JHEARN
O=C(c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)N1NC(C(F)F)=C[C@]1(O)C(F)F	ZINC000008454832	569591470	/nfs/dbraw/zinc/59/14/70/569591470.db2.gz	RSLXNIDXDGDXIB-SFHVURJKSA-N	0	0	475.324	3.836	50	30		JHEARN
CCn1nc(C)c(CCNC(=NC(=O)c2ccc(OC)cc2)Nc2ccc(OC)c(OC)c2)c1C	ZINC000032973450	569604960	/nfs/dbraw/zinc/60/49/60/569604960.db2.gz	KWKINKPQHUOSOY-UHFFFAOYSA-N	0	0	479.581	3.986	50	30		JHEARN
COc1ccccc1NC(=NC(=O)c1ccc(OC)c(OC)c1)NCCc1c(C)nn(C)c1C	ZINC000032973640	569605096	/nfs/dbraw/zinc/60/50/96/569605096.db2.gz	KITIJAGVCQVIJH-UHFFFAOYSA-N	0	0	465.554	3.503	50	30		JHEARN
C=CCn1c2ccccc2n(Cc2ccc(C(=O)NC[C@@H](C)c3ccccc3)cc2)c(=O)c1=O	ZINC000032977972	569606500	/nfs/dbraw/zinc/60/65/00/569606500.db2.gz	AFHDGBUNTRHGFU-HXUWFJFHSA-N	0	0	453.542	3.931	50	30		JHEARN
CC(C)(NC(=O)OCc1ccccc1)C1=NC(C(=O)NCc2ccc(F)cc2)C(=O)C(=O)N1	ZINC000060324665	569608803	/nfs/dbraw/zinc/60/88/03/569608803.db2.gz	IFTMQWUCVXAFEB-UHFFFAOYSA-N	0	0	454.458	3.693	50	30		JHEARN
C=CCn1c(=O)c(N2CCC(NC(=O)Nc3cccc(Br)c3)CC2)nc2cccnc21	ZINC000064579443	569620234	/nfs/dbraw/zinc/62/02/34/569620234.db2.gz	OLFLKMFFXMARHX-UHFFFAOYSA-N	0	0	483.370	3.531	50	30		JHEARN
C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3nnc(C(F)(F)F)s3)nc21	ZINC000033941849	569639365	/nfs/dbraw/zinc/63/93/65/569639365.db2.gz	OAYUWAMSQCPBLC-UHFFFAOYSA-N	0	0	451.459	3.767	50	30		JHEARN
C=CCn1c(=O)c2c(ncn2Cc2ccc(C(F)(F)F)cc2)n(-c2cccc(OC)c2)c1=O	ZINC000034692777	569646634	/nfs/dbraw/zinc/64/66/34/569646634.db2.gz	YYCDTBOSQONNSP-UHFFFAOYSA-N	0	0	456.424	3.611	50	30		JHEARN
C=CCNC(=O)c1ccc(Oc2ccc(NS(=O)(=O)c3ccc(NC(=O)CC)cc3)cc2)nc1	ZINC000065063546	569656736	/nfs/dbraw/zinc/65/67/36/569656736.db2.gz	HDEDDHOTHRRKCR-UHFFFAOYSA-N	0	0	480.546	3.939	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C(F)(F)F)cc1	ZINC000034771665	569659018	/nfs/dbraw/zinc/65/90/18/569659018.db2.gz	RRTKZAQCWCZBMI-ONUMYQOESA-N	0	0	451.441	3.882	50	30		JHEARN
C=CCn1c(=O)c(N2CCC(NC(=O)Nc3ccccc3C(F)(F)F)CC2)nc2cccnc21	ZINC000065113353	569664927	/nfs/dbraw/zinc/66/49/27/569664927.db2.gz	BWLXWHDWAIJASE-UHFFFAOYSA-N	0	0	472.471	3.787	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nc2nc(N3CCCCC3)sc2c1=O	ZINC000065320139	569674498	/nfs/dbraw/zinc/67/44/98/569674498.db2.gz	PSMADKBXNIFPKL-UHFFFAOYSA-N	0	0	471.608	3.769	50	30		JHEARN
O=C(CCC(=O)c1ccc2c(c1)CCCC2)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1	ZINC000035326333	569680944	/nfs/dbraw/zinc/68/09/44/569680944.db2.gz	NZUIZVATQJHARJ-UHFFFAOYSA-N	0	0	453.564	3.638	50	30		JHEARN
CCc1nc(CC#N)nc(N2CCN(C(=O)N(C)C)CC2)c1Cc1cccc(C(F)(F)F)c1	ZINC000095538629	569726150	/nfs/dbraw/zinc/72/61/50/569726150.db2.gz	SVJUPGJVNGAZLU-UHFFFAOYSA-N	0	0	460.504	3.518	50	30		JHEARN
C=CCN(CC(=O)Nc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)cc1)C(=O)C1CCC1	ZINC000096210748	569738063	/nfs/dbraw/zinc/73/80/63/569738063.db2.gz	ZMNCEXJACXSCPX-UHFFFAOYSA-N	0	0	493.583	3.933	50	30		JHEARN
N=C(N)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=N)N	ZINC000100045038	569751901	/nfs/dbraw/zinc/75/19/01/569751901.db2.gz	XHXXTJKMMCVPCP-UHFFFAOYSA-N	0	0	486.154	3.941	50	30		JHEARN
CC1(C)CC(=O)C(=CNCCN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C(=O)C1	ZINC000100304194	569757207	/nfs/dbraw/zinc/75/72/07/569757207.db2.gz	UHUVFHMGGAOLMV-UHFFFAOYSA-N	0	0	467.397	3.575	50	30		JHEARN
C#CCOC[C@@H](O)CN(CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(OC)cc1	ZINC000036316370	569762884	/nfs/dbraw/zinc/76/28/84/569762884.db2.gz	BOAKAIRIXGQKSD-QHCPKHFHSA-N	0	0	493.604	3.695	50	30		JHEARN
COC(=O)c1ccccc1NC1=CC(=NS(=O)(=O)c2ccc(F)cc2)c2ccccc2C1=O	ZINC000100822255	569771513	/nfs/dbraw/zinc/77/15/13/569771513.db2.gz	KENCPSFMNQKSIO-MEFGMAGPSA-N	0	0	464.474	3.983	50	30		JHEARN
Cc1ccc(N2/C(=N\C(=O)c3ccc(Br)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000100879764	569774144	/nfs/dbraw/zinc/77/41/44/569774144.db2.gz	JPGIZRDFORGMQJ-SFEXGQDGSA-N	0	0	465.394	3.673	50	30		JHEARN
C=CCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)S/C1=N/S(=O)(=O)c1ccc(F)cc1	ZINC000100895778	569774623	/nfs/dbraw/zinc/77/46/23/569774623.db2.gz	LGVHDLZRPYSAOA-XMFNYGHISA-N	0	0	462.524	3.690	50	30		JHEARN
C=CCn1c2c(cccc2OC)s/c1=N\C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1	ZINC000100909590	569775065	/nfs/dbraw/zinc/77/50/65/569775065.db2.gz	PLJRSVXTANYKFD-VHXPQNKSSA-N	0	0	471.604	3.813	50	30		JHEARN
COC(=O)C1C(=O)[C@@H](C(=O)OC)[C@H](c2ccc(C#N)cc2)C(C#N)(C#N)[C@@H]1c1ccc(C)cc1	ZINC000100914881	569775504	/nfs/dbraw/zinc/77/55/04/569775504.db2.gz	SWDNLVJVNOMMMY-BDTNDASRSA-N	0	0	455.470	3.556	50	30		JHEARN
C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1	ZINC000101313361	569792022	/nfs/dbraw/zinc/79/20/22/569792022.db2.gz	BMNRDEINCBKBED-ZHHPLPSFSA-N	0	0	482.964	3.659	50	30		JHEARN
CCOC(=O)[C@@H]1[C@H](c2ccccc2)NC(=S)N[C@]1(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000101388212	569795663	/nfs/dbraw/zinc/79/56/63/569795663.db2.gz	WYFGGVSUGAVBJA-OUJBWJOFSA-N	0	0	498.367	3.542	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCOCC3)N2[C@H]1c1cccc(C)c1	ZINC000101711734	569803184	/nfs/dbraw/zinc/80/31/84/569803184.db2.gz	JKRNSEXHHIWBMV-QFIPXVFZSA-N	0	0	453.564	3.548	50	30		JHEARN
COC(=O)c1ccc(NC2=CC(=NS(=O)(=O)c3cccs3)c3ccccc3C2=O)cc1	ZINC000102014142	569809075	/nfs/dbraw/zinc/80/90/75/569809075.db2.gz	BWRDRJXLTAYQCR-HKOYGPOVSA-N	0	0	452.513	3.905	50	30		JHEARN
CCOc1cccc([C@@H]2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)c1	ZINC000102010003	569809078	/nfs/dbraw/zinc/80/90/78/569809078.db2.gz	PQCMKGWGBJOIQN-FQQGMQMYSA-N	0	0	485.577	3.667	50	30		JHEARN
N#Cc1c(F)cccc1NCCNC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1	ZINC000040122789	569816815	/nfs/dbraw/zinc/81/68/15/569816815.db2.gz	MDWVSUDLNOGHJJ-UHFFFAOYSA-N	0	0	474.464	3.618	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC3CC3)N2[C@H]1c1cccc(OC)c1OC	ZINC000102745985	569819910	/nfs/dbraw/zinc/81/99/10/569819910.db2.gz	FYDRSVIHPQYECF-QFIPXVFZSA-N	0	0	483.590	3.924	50	30		JHEARN
CCOc1cc(C#N)ccc1O[C@H]1C(=O)N(C2CCN(C(=O)c3ccco3)CC2)[C@@H]1c1cscn1	ZINC000040157711	569821706	/nfs/dbraw/zinc/82/17/06/569821706.db2.gz	BPFCOLIGZGSBRE-DHIUTWEWSA-N	0	0	492.557	3.642	50	30		JHEARN
CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCOC)c1	ZINC000102928639	569827474	/nfs/dbraw/zinc/82/74/74/569827474.db2.gz	UHCQXMXNRLBZGV-LEQIOXTRSA-N	0	0	451.519	3.867	50	30		JHEARN
CC1(C)CS/C(=N\Cc2ccccc2)N1C(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1	ZINC000103018859	569831873	/nfs/dbraw/zinc/83/18/73/569831873.db2.gz	JJLCLAAIAXOYLI-OCJQDMQDSA-N	0	0	465.575	3.721	50	30		JHEARN
COC(=O)CCN1C(=O)[C@H](CC(=O)Nc2ccc(Br)cc2)S/C1=N/c1ccccc1	ZINC000103701718	569837238	/nfs/dbraw/zinc/83/72/38/569837238.db2.gz	JZXZXMBXHUITKV-NPNYCVGBSA-N	0	0	490.379	3.973	50	30		JHEARN
CCc1ccc(NC(=NC(=O)c2ccc(CN3CCOCC3)cc2)NCc2ccncc2)cc1	ZINC000045940589	569840432	/nfs/dbraw/zinc/84/04/32/569840432.db2.gz	RQRQTEVPNMQOQI-UHFFFAOYSA-N	0	0	457.578	3.874	50	30		JHEARN
O=C(N=C(NCCN1CCOCC1)Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1	ZINC000046140708	569845057	/nfs/dbraw/zinc/84/50/57/569845057.db2.gz	ZQVCUCXFKWQDDI-UHFFFAOYSA-N	0	0	454.880	3.889	50	30		JHEARN
CN(C)S(=O)(=O)c1ccc(-c2ccc(/C=C/C(=O)c3ccc(N4CCOCC4)cc3)o2)cc1	ZINC000048303606	569845704	/nfs/dbraw/zinc/84/57/04/569845704.db2.gz	IBBYRUSMVXUFGR-UKTHLTGXSA-N	0	0	466.559	3.930	50	30		JHEARN
N#Cc1ccccc1N1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)N3CCc4ccccc4C3)[C@@H]2C1	ZINC000104920670	569847423	/nfs/dbraw/zinc/84/74/23/569847423.db2.gz	PCHVUJJRXDWRMS-NAKRPHOHSA-N	0	0	493.567	3.919	50	30		JHEARN
C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)C[C@H](O)COCC(C)C	ZINC000105004480	569849834	/nfs/dbraw/zinc/84/98/34/569849834.db2.gz	GKKPJRJKIVLCBZ-XUZZJYLKSA-N	0	0	490.641	3.914	50	30		JHEARN
C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C[C@H](O)COC(C)C	ZINC000105004901	569850029	/nfs/dbraw/zinc/85/00/29/569850029.db2.gz	HWMZBTBNHYVFDS-NZQKXSOJSA-N	0	0	476.614	3.666	50	30		JHEARN
COC(=O)C1C(=O)[C@H](C(=O)OC)[C@@H](c2ccc(C#N)cc2)C(C#N)(C#N)[C@@H]1c1ccc(C)cc1	ZINC000106340715	569854029	/nfs/dbraw/zinc/85/40/29/569854029.db2.gz	SWDNLVJVNOMMMY-YPAWHYETSA-N	0	0	455.470	3.556	50	30		JHEARN
COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2C[C@H]2CCCO2)c(OC)c1	ZINC000238950808	570048341	/nfs/dbraw/zinc/04/83/41/570048341.db2.gz	ZQYFALOTDQCFPJ-ZCLJVBCSSA-N	0	0	479.529	3.785	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@H]2c1ccc(OC)c(O)c1	ZINC000245235229	570057002	/nfs/dbraw/zinc/05/70/02/570057002.db2.gz	INBQNYDSBYCKSP-OAJKGFPOSA-N	0	0	483.561	3.890	50	30		JHEARN
N#C[C@@]1(C(N)=O)[C@H]2C=Cc3ccccc3N2[C@H](C(=O)c2ccc(Cl)cc2)[C@H]1c1cccnc1	ZINC000245256401	570060417	/nfs/dbraw/zinc/06/04/17/570060417.db2.gz	QAEVWXIPTVGIPC-KWNHSTDBSA-N	0	0	454.917	3.981	50	30		JHEARN
C=C(C)CN1c2ccccc2[C@@]2([NH2+][C@H](Cc3ccccc3)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)C1=O	ZINC000248234095	570076422	/nfs/dbraw/zinc/07/64/22/570076422.db2.gz	LWGMZSXGBRSPCX-SOFFMGJWSA-N	0	0	477.564	3.825	50	30		JHEARN
C=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@]2(C)[C@H]1C[C@H](OC(C)=O)C1=CCOC1=O	ZINC000252428097	570080312	/nfs/dbraw/zinc/08/03/12/570080312.db2.gz	PUIQSQQJZQROJF-ZFQPURHXSA-N	0	0	476.566	3.675	50	30		JHEARN
Brc1cccc(Nc2nc(N=NCc3ccccc3)nc(N3CCOCC3)n2)c1	ZINC000252594812	570084417	/nfs/dbraw/zinc/08/44/17/570084417.db2.gz	BUZIATOXUSDZEN-UHFFFAOYSA-N	0	0	454.332	3.660	50	30		JHEARN
CN(C)c1ccc(C=NNC(=N)S[C@@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2=O)cc1	ZINC000252608596	570085731	/nfs/dbraw/zinc/08/57/31/570085731.db2.gz	HLQLUCNFMBPXSS-QGZVFWFLSA-N	0	0	464.378	3.983	50	30		JHEARN
CCOc1cc(/C=C2/SC(=Nc3ccc(C(=O)OC)cc3)N(C)C2=O)ccc1OCC(=O)OC	ZINC000252607385	570085749	/nfs/dbraw/zinc/08/57/49/570085749.db2.gz	HBZPMFFIDUSIEG-WMNDBZMJSA-N	0	0	484.530	3.658	50	30		JHEARN
CCC[C@@H]1SC(=NN=Cc2cc(C)ccc2OS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)NC1=O	ZINC000252608819	570085888	/nfs/dbraw/zinc/08/58/88/570085888.db2.gz	HNPAAFFCJYLONK-IBGZPJMESA-N	0	0	490.563	3.701	50	30		JHEARN
Cc1cccn2c1nc1c(cc(C#N)c(=NC(=O)c3ccccc3Br)n1CC(C)C)c2=O	ZINC000252670576	570092030	/nfs/dbraw/zinc/09/20/30/570092030.db2.gz	LAUZFVGEAJJHNJ-UHFFFAOYSA-N	0	0	490.361	3.989	50	30		JHEARN
COc1ccc2ccccc2c1[C@H]1C(C(C)=O)=C(C)N=c2sc(=Cc3cc(C)[nH]c3C)c(=O)n21	ZINC000252675651	570093335	/nfs/dbraw/zinc/09/33/35/570093335.db2.gz	UPNDKKISNSACFU-RUZDIDTESA-N	0	0	471.582	3.931	50	30		JHEARN
COc1ccc2ccccc2c1[C@@H]1C(C(C)=O)=C(C)N=c2sc(=Cc3ccc(O)cc3)c(=O)n21	ZINC000252677303	570093866	/nfs/dbraw/zinc/09/38/66/570093866.db2.gz	YHAWWZKDDVHZQS-VWLOTQADSA-N	0	0	470.550	3.692	50	30		JHEARN
COc1ccc([C@H]2O[C@@H]2C(=O)c2c(Br)c3c(c(OC)c2OC)OCO3)cc1OC	ZINC000253470537	570099036	/nfs/dbraw/zinc/09/90/36/570099036.db2.gz	CIBNEMZCWYHNPO-CRAIPNDOSA-N	0	0	467.268	3.535	50	30		JHEARN
Cc1ccc(S(=O)(=O)c2c(N)n(N=Cc3cccc(O)c3)c3nc4ccccc4nc32)cc1C	ZINC000334158060	570184224	/nfs/dbraw/zinc/18/42/24/570184224.db2.gz	LZZNQKQCWHAIMU-BJOMVJKOSA-N	0	0	471.542	3.986	50	30		JHEARN
Cc1ccc(S(=O)(=O)c2c(N)n(N=Cc3ccccc3O)c3nc4ccccc4nc32)cc1	ZINC000334158326	570184323	/nfs/dbraw/zinc/18/43/23/570184323.db2.gz	GZCQEPYMHDKUNA-UHFFFAOYSA-N	0	0	457.515	3.678	50	30		JHEARN
CC1=C(C(=O)N2CCOCC2)[C@@H](c2ccccc2Br)C2=C(CC(C)(C)CC2=O)N1	ZINC000001133942	194040698	/nfs/dbraw/zinc/04/06/98/194040698.db2.gz	CRULTSLBJJDUEW-HXUWFJFHSA-N	0	0	459.384	3.912	50	30		JHEARN
CCc1ccc(/N=C2/S/C(=C\c3ccccc3OCC(=O)N3CCOCC3)C(=O)N2C)cc1	ZINC000001134812	194041329	/nfs/dbraw/zinc/04/13/29/194041329.db2.gz	ITQFSVQUVGJLOV-QRPQPOARSA-N	0	0	465.575	3.720	50	30		JHEARN
O=C(OC[C@H]1C=C(OC(=O)c2ccccc2)C(=O)[C@H](OC(=O)c2ccccc2)O1)c1ccccc1	ZINC000001567722	194128067	/nfs/dbraw/zinc/12/80/67/194128067.db2.gz	NOKKFSNWQIZOKQ-ZBLYBZFDSA-N	0	0	472.449	3.735	50	30		JHEARN
C=CCn1c(SCc2ccc(Cl)cc2)nc2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2c1=O	ZINC000003052272	194219732	/nfs/dbraw/zinc/21/97/32/194219732.db2.gz	RKBDWUUKYVTFBU-UHFFFAOYSA-N	0	0	497.020	3.866	50	30		JHEARN
C=C(C)CN(CC)C(=O)COC(=O)c1cc(S(=O)(=O)N(C)c2ccc(F)cc2)ccc1Cl	ZINC000003347449	194294163	/nfs/dbraw/zinc/29/41/63/194294163.db2.gz	PJGKUMJYDLVIMP-UHFFFAOYSA-N	0	0	482.961	3.886	50	30		JHEARN
CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccccc2C#N)cc1	ZINC000003378948	194308916	/nfs/dbraw/zinc/30/89/16/194308916.db2.gz	YYGMXLIUNZFPFM-UHFFFAOYSA-N	0	0	463.515	3.569	50	30		JHEARN
O=C1N/C(=N/N=C/c2ccc([N+](=O)[O-])cc2)S/C1=C\c1ccc(Br)c([N+](=O)[O-])c1	ZINC000003659982	194354875	/nfs/dbraw/zinc/35/48/75/194354875.db2.gz	XOTDLBGNRNYRHC-UVKJQNLVSA-N	0	0	476.268	3.860	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=C2S[C@@H](CC)C(=O)N2[C@H]1c1ccc(OC(C)=O)c(OCC)c1	ZINC000003636888	194346210	/nfs/dbraw/zinc/34/62/10/194346210.db2.gz	XCJMLEBEJCQWKC-ICSRJNTNSA-N	0	0	458.536	3.779	50	30		JHEARN
C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1C	ZINC000004008662	194369197	/nfs/dbraw/zinc/36/91/97/194369197.db2.gz	CORYWUUZPLHWEF-RUZDIDTESA-N	0	0	476.573	3.779	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)cc1	ZINC000004041523	194371931	/nfs/dbraw/zinc/37/19/31/194371931.db2.gz	QLWLGFBKMVGVCF-DEOSSOPVSA-N	0	0	462.546	3.552	50	30		JHEARN
CN(C)c1ccc(C=NN=c2nc3[nH]onc-3nc2Nc2ccc(Br)cc2)cc1[N+](=O)[O-]	ZINC000004046614	194372210	/nfs/dbraw/zinc/37/22/10/194372210.db2.gz	KQSOZIDAEBGNMP-UFFVCSGVSA-N	0	0	498.301	3.939	50	30		JHEARN
COCCCNC(=O)c1c(N)n(/N=C/c2cccc(Br)c2)c2nc3ccccc3nc21	ZINC000004650887	194393437	/nfs/dbraw/zinc/39/34/37/194393437.db2.gz	ZJSPKTABDYKQTI-LGJNPRDNSA-N	0	0	481.354	3.578	50	30		JHEARN
N#Cc1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)cc1Cl	ZINC000009665360	194863868	/nfs/dbraw/zinc/86/38/68/194863868.db2.gz	KSXNWBKFAZIHAT-UHFFFAOYSA-N	0	0	495.944	3.759	50	30		JHEARN
Cc1c(C)n(Cc2ccco2)c(NC(=O)COC(=O)c2ccc(N3CCCC3=O)cc2)c1C#N	ZINC000009958119	195037462	/nfs/dbraw/zinc/03/74/62/195037462.db2.gz	ARYNMPCKTGNDSS-UHFFFAOYSA-N	0	0	460.490	3.540	50	30		JHEARN
N#Cc1ccccc1OCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(F)(F)F	ZINC000012645602	195074296	/nfs/dbraw/zinc/07/42/96/195074296.db2.gz	CSUGBWZYSLQOGG-UHFFFAOYSA-N	0	0	497.495	3.691	50	30		JHEARN
C=CCn1c(N)cc(=O)nc1S[C@H](CC)C(=O)Nc1sc2c(c1C(=O)OCC)CCCC2	ZINC000012630081	195062327	/nfs/dbraw/zinc/06/23/27/195062327.db2.gz	KZSAZZGZFLIYOB-CQSZACIVSA-N	0	0	476.624	3.638	50	30		JHEARN
COc1cc2c(cc1OC)C(NN=C1NC(C)(C)Cc3cc(OC)c(OC)cc31)=NC(C)(C)C2	ZINC000012660450	195080449	/nfs/dbraw/zinc/08/04/49/195080449.db2.gz	ZLNIPMHTWFRRRR-UHFFFAOYSA-N	0	0	466.582	3.678	50	30	biogenic	JHEARN
N#CCCN(C(=O)COC(=O)CNC(=O)c1ccc(Oc2ccccc2)cc1)c1ccccc1	ZINC000012685785	195086029	/nfs/dbraw/zinc/08/60/29/195086029.db2.gz	CKNDGSYLLXHZRF-UHFFFAOYSA-N	0	0	457.486	3.699	50	30		JHEARN
COc1ccc(CCNc2c(C#N)c3c(c4nncn42)CN(Cc2ccccc2)CC3)cc1OC	ZINC000020676733	195201663	/nfs/dbraw/zinc/20/16/63/195201663.db2.gz	MWLCSJXAKJWTPT-UHFFFAOYSA-N	0	0	468.561	3.831	50	30		JHEARN
Cc1cc(C)n(CC(=O)Nc2cccc(C(=O)NCc3ccccc3C(F)(F)F)c2)c(=O)c1C#N	ZINC000021354295	195297314	/nfs/dbraw/zinc/29/73/14/195297314.db2.gz	CEUDVRFJGULNLD-UHFFFAOYSA-N	0	0	482.462	3.924	50	30		JHEARN
C=CCN(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2ccccc2N2C(=O)CC[C@@]21C	ZINC000057995567	195361373	/nfs/dbraw/zinc/36/13/73/195361373.db2.gz	FQNGFRKYAFLQIR-HHHXNRCGSA-N	0	0	461.562	3.989	50	30		JHEARN
Cc1nc(C2(NCC(=O)Nc3c(C#N)c(C)c(C)n3Cc3ccc(F)cc3)CCCC2)no1	ZINC000058129071	195365196	/nfs/dbraw/zinc/36/51/96/195365196.db2.gz	NOBZIZRVODESGT-UHFFFAOYSA-N	0	0	450.518	3.853	50	30		JHEARN
Cc1ccc([C@H](NC(=O)CN2C(=O)N[C@@](C)(c3cccc(C#N)c3)C2=O)c2cccs2)cc1	ZINC000058197649	195373126	/nfs/dbraw/zinc/37/31/26/195373126.db2.gz	JBEITZCEKYQQGC-DHLKQENFSA-N	0	0	458.543	3.601	50	30		JHEARN
O=C1c2ccccc2C(=O)C(N2CCCCC2)=C1NS(=O)(=O)c1ccc(Br)cc1	ZINC000095546904	129909731	/nfs/dbraw/zinc/90/97/31/129909731.db2.gz	MFGVSLGNIKSJIW-UHFFFAOYSA-N	0	0	475.364	3.504	50	30		JHEARN
O=[N+]([O-])c1ccc(NC(=S)N=C(NCS(=O)(=O)c2ccccc2)c2ccccc2)cc1	ZINC000096463896	130094805	/nfs/dbraw/zinc/09/48/05/130094805.db2.gz	CSEXDRXVSWMPMN-UHFFFAOYSA-N	0	0	454.533	3.759	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1	ZINC000096471177	130095902	/nfs/dbraw/zinc/09/59/02/130095902.db2.gz	OXHANPYPJHOQCB-HSZRJFAPSA-N	0	0	477.517	3.578	50	30		JHEARN
O=C(/C=C\c1cn(C[C@@H](O)CN2CCOCC2)c2ccccc12)c1ccc(Br)cc1	ZINC000096498656	130108069	/nfs/dbraw/zinc/10/80/69/130108069.db2.gz	JUERSMYNENOUMR-UKSYNSBOSA-N	0	0	469.379	3.993	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(OC)c2OC)cc1	ZINC000102436395	130131084	/nfs/dbraw/zinc/13/10/84/130131084.db2.gz	FESIHKONJPCTNZ-HOGKFDNTSA-N	0	0	460.486	3.729	50	30		JHEARN
CCCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	ZINC000102483716	130137077	/nfs/dbraw/zinc/13/70/77/130137077.db2.gz	CKOWALJGTYYVOO-IUKMQXEJSA-N	0	0	478.589	3.928	50	30		JHEARN
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(OC)c2)c1C	ZINC000102497871	130151659	/nfs/dbraw/zinc/15/16/59/130151659.db2.gz	FKAHCXZKUUWLTK-BUANBSPESA-N	0	0	489.528	3.834	50	30		JHEARN
CCc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000102517853	130170818	/nfs/dbraw/zinc/17/08/18/130170818.db2.gz	JJBQPZWJFFJAFJ-HOGKFDNTSA-N	0	0	499.405	3.765	50	30		JHEARN
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C)cc2)c1C	ZINC000102533744	130187382	/nfs/dbraw/zinc/18/73/82/130187382.db2.gz	UUCZQUZUSSMQIZ-BUANBSPESA-N	0	0	490.560	3.825	50	30		JHEARN
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C)cc2)c1C	ZINC000102533749	130187897	/nfs/dbraw/zinc/18/78/97/130187897.db2.gz	UUCZQUZUSSMQIZ-COUQNMRISA-N	0	0	490.560	3.825	50	30		JHEARN
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2F)cc1	ZINC000102543886	130199836	/nfs/dbraw/zinc/19/98/36/130199836.db2.gz	BEGILWZNRIAGOO-SBXHHDGASA-N	0	0	482.552	3.759	50	30		JHEARN
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OCC)cc2)cc1	ZINC000102543544	130199931	/nfs/dbraw/zinc/19/99/31/130199931.db2.gz	XVGHNYKNJJTCES-IUKMQXEJSA-N	0	0	494.588	3.628	50	30		JHEARN
CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCOC)c1	ZINC000102655208	130233521	/nfs/dbraw/zinc/23/35/21/130233521.db2.gz	CEFVADQTJKLJKP-ZHHPLPSFSA-N	0	0	467.518	3.705	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccnc2)c(OC)c1	ZINC000102741416	130285484	/nfs/dbraw/zinc/28/54/84/130285484.db2.gz	UURQCDZHSZVKDC-WOOAAIBNSA-N	0	0	451.504	3.798	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@@H]2c2ccc(C(C)C)cc2)cc1	ZINC000102867130	130340066	/nfs/dbraw/zinc/34/00/66/130340066.db2.gz	KPHGMFBYWMEMFX-ZHHPLPSFSA-N	0	0	453.535	3.639	50	30		JHEARN
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCOC)cc1OC	ZINC000102879650	130354835	/nfs/dbraw/zinc/35/48/35/130354835.db2.gz	FLRWEMWRKOBKED-MOBKVPTQSA-N	0	0	455.507	3.561	50	30		JHEARN
COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)c1	ZINC000102882692	130361408	/nfs/dbraw/zinc/36/14/08/130361408.db2.gz	VZKVDHJAAZZCAW-IYGWJSLMSA-N	0	0	473.529	3.727	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1ccc(O)cc1)c1ccc2c(c1)OCCO2	ZINC000102890336	130371731	/nfs/dbraw/zinc/37/17/31/130371731.db2.gz	YBALACCOPAMBIN-NXLSWJSLSA-N	0	0	457.482	3.828	50	30		JHEARN
O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2	ZINC000102892721	130374754	/nfs/dbraw/zinc/37/47/54/130374754.db2.gz	UGOJQUYTQBMXBW-ZHHPLPSFSA-N	0	0	472.453	3.988	50	30		JHEARN
COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1OC	ZINC000102925577	130395911	/nfs/dbraw/zinc/39/59/11/130395911.db2.gz	UOLRVXQENMHWII-BQHDEFSVSA-N	0	0	457.910	3.958	50	30		JHEARN
C#CCOC[C@H](O)CN(CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1F	ZINC000036304051	518307289	/nfs/dbraw/zinc/30/72/89/518307289.db2.gz	GRYPYWNCEPQLMU-JOCHJYFZSA-N	0	0	485.531	3.710	50	30		JHEARN
C#CCOc1cc(Br)c(/C=C2\NC(=O)N(Cc3ccccc3F)C2=O)cc1OC	ZINC000033348705	518318070	/nfs/dbraw/zinc/31/80/70/518318070.db2.gz	AJPWDVORXITZKK-MFOYZWKCSA-N	0	0	459.271	3.702	50	30		JHEARN
C#CCOc1cc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3cccc(OC)c3)n2)ccc1OC	ZINC000021726838	518318669	/nfs/dbraw/zinc/31/86/69/518318669.db2.gz	UUYNBEJNBAJZLL-HXUWFJFHSA-N	0	0	496.527	3.536	50	30		JHEARN
C#CCOc1ccc([C@@H]2CC(=O)Nc3c2c(=O)nc(SCc2cccc(C)c2)n3C)cc1OC	ZINC000046017087	518328393	/nfs/dbraw/zinc/32/83/93/518328393.db2.gz	VQZTWKSVPVGZAJ-IBGZPJMESA-N	0	0	475.570	3.876	50	30		JHEARN
C#CCOc1ccc([C@@H]2c3c(C)nn(C)c3NC(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)cc1OCC	ZINC000013097897	518328970	/nfs/dbraw/zinc/32/89/70/518328970.db2.gz	OSZNBOZBKXMKKQ-PKTZIBPZSA-N	0	0	492.963	3.675	50	30		JHEARN
C#CCOc1ccc([C@H]2CC(=O)Nc3c2cnn3-c2nc3ccc(OC)cc3s2)cc1OC	ZINC000033088186	518331194	/nfs/dbraw/zinc/33/11/94/518331194.db2.gz	TXSLFPMKXBJHNQ-MRXNPFEDSA-N	0	0	460.515	3.985	50	30		JHEARN
CC(N=Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C/C=C\c1ccccc1)c1ccc(Cl)cc1	ZINC000008636865	518453406	/nfs/dbraw/zinc/45/34/06/518453406.db2.gz	IVLHFYUJCHTBTC-KNLLMTNSSA-N	0	0	462.941	3.637	50	30		JHEARN
C=CCN(C(=O)[C@H]1CC(=O)N(C2CCCC2)C1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1	ZINC000009466329	518736779	/nfs/dbraw/zinc/73/67/79/518736779.db2.gz	WLROPEACNPFGLS-KRWDZBQOSA-N	0	0	473.620	3.524	50	30		JHEARN
C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1)C(=O)NCCC	ZINC000036122401	518753646	/nfs/dbraw/zinc/75/36/46/518753646.db2.gz	XMHVHLARAKLDNT-OAQYLSRUSA-N	0	0	457.596	3.869	50	30		JHEARN
C=CCN(CC(=O)NC(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(OC)cc1	ZINC000012796575	518755599	/nfs/dbraw/zinc/75/55/99/518755599.db2.gz	GKKBPYIIMAEEHZ-UHFFFAOYSA-N	0	0	450.560	3.778	50	30		JHEARN
C=CCN(CC(=O)Nc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1)C(=O)NC(C)C	ZINC000036013595	518757453	/nfs/dbraw/zinc/75/74/53/518757453.db2.gz	JZASIKVBPINCRR-UHFFFAOYSA-N	0	0	477.609	3.502	50	30		JHEARN
C=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2F)n1C[C@@H]1CCCO1)C(=O)CC(C)C	ZINC000036030788	518794984	/nfs/dbraw/zinc/79/49/84/518794984.db2.gz	LLAYUIVXFBCQBB-NRFANRHFSA-N	0	0	477.602	3.736	50	30		JHEARN
CC(C)(C)OC(=O)NCC(=O)OC1=C[C@@H]2OC(C(F)(F)F)=C(Oc3ccccc3)C(=O)[C@@H]2C=C1	ZINC000009430342	518825331	/nfs/dbraw/zinc/82/53/31/518825331.db2.gz	LWCMEDSZJVJAMU-CVEARBPZSA-N	0	0	481.423	3.945	50	30		JHEARN
C=CCN1C(=O)/C(=C/c2cccc(OS(=O)(=O)c3ccc(NC(C)=O)cc3)c2)SC1=S	ZINC000016116002	518827973	/nfs/dbraw/zinc/82/79/73/518827973.db2.gz	CTFDZGHTINPHDX-UYRXBGFRSA-N	0	0	474.585	3.800	50	30		JHEARN
C=CCN1C(=O)C(=Cc2cc(I)c(OC(C)C)c(OC)c2)C(=O)NC1=S	ZINC000016575587	518831767	/nfs/dbraw/zinc/83/17/67/518831767.db2.gz	SMPBGSAGVUBLNN-GHXNOFRVSA-N	0	0	486.331	3.740	50	30		JHEARN
C=CCN1C2=C(C(=O)N([C@@H](CC(C)C)C(=O)NCc3ccco3)C2)[C@@H](c2ccc(C)cc2C)NC1=O	ZINC000035971437	518855688	/nfs/dbraw/zinc/85/56/88/518855688.db2.gz	JFSRQZTTYGVRLS-WIOPSUGQSA-N	0	0	490.604	3.976	50	30		JHEARN
C=CCN1C2=C(C(=O)N([C@@H](C(=O)N3CCCC3)C(C)C)C2)[C@H](c2ccccc2C(F)(F)F)NC1=O	ZINC000035971644	518856236	/nfs/dbraw/zinc/85/62/36/518856236.db2.gz	KMCBCPOYTUEOAQ-LEWJYISDSA-N	0	0	490.526	3.701	50	30		JHEARN
C=CCNC(=O)CSc1nnc(-c2cc(Br)c(Br)s2)n1CC	ZINC000002790974	518898443	/nfs/dbraw/zinc/89/84/43/518898443.db2.gz	GDJAJCWCWMCEPJ-UHFFFAOYSA-N	0	0	466.224	3.946	50	30		JHEARN
C=CCNC(=O)c1ccc(Sc2ccc(NS(=O)(=O)c3cccc(OC)c3)cc2)nc1	ZINC000033138583	518937907	/nfs/dbraw/zinc/93/79/07/518937907.db2.gz	PEQXERUYZRWGOB-UHFFFAOYSA-N	0	0	455.561	3.958	50	30		JHEARN
C=CCNC(=S)N/N=C/c1cc(Br)c(OC(=O)c2cccs2)c(OC)c1	ZINC000008722503	518949448	/nfs/dbraw/zinc/94/94/48/518949448.db2.gz	CFZUZAFGYRLOIZ-KEBDBYFISA-N	0	0	454.371	3.722	50	30		JHEARN
C=CCNC(=S)Nc1ccc(OCc2c(Br)c(=O)n(-c3ccccc3)n2C)cc1	ZINC000002571226	518950568	/nfs/dbraw/zinc/95/05/68/518950568.db2.gz	CSMUYIAXKXFLOH-UHFFFAOYSA-N	0	0	473.396	3.990	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(O)c(OCC)c2)cc1	ZINC000016731706	519020652	/nfs/dbraw/zinc/02/06/52/519020652.db2.gz	FIYZXXSBDYDBEM-QHCPKHFHSA-N	0	0	467.518	3.971	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(OCC)c(OC)c2)cc1	ZINC000016735007	519020731	/nfs/dbraw/zinc/02/07/31/519020731.db2.gz	TZXHZZUEZFGFRQ-HSZRJFAPSA-N	0	0	467.518	3.883	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1	ZINC000009375020	519022622	/nfs/dbraw/zinc/02/26/22/519022622.db2.gz	WGYKGSQLMRXQGA-QFIPXVFZSA-N	0	0	483.517	3.502	50	30		JHEARN
C=CCOc1ccc(CN(C)[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1	ZINC000009491292	519031733	/nfs/dbraw/zinc/03/17/33/519031733.db2.gz	CYHSSENNVOEMEA-HXUWFJFHSA-N	0	0	471.623	3.885	50	30		JHEARN
C=CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	ZINC000016730606	519043153	/nfs/dbraw/zinc/04/31/53/519043153.db2.gz	ZPVYNKGBKFOWAR-RUZDIDTESA-N	0	0	492.572	3.561	50	30		JHEARN
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCOC)cc1OC	ZINC000016734646	519043327	/nfs/dbraw/zinc/04/33/27/519043327.db2.gz	TZPLJBBEIMLEDW-VOIUYBSRSA-N	0	0	479.529	3.808	50	30		JHEARN
C=CCOc1cccc(C(=O)N2CCC3(C[C@@H]3C(=O)Nc3cccc(N4CCNC4=O)c3)CC2)c1	ZINC000011788668	519051756	/nfs/dbraw/zinc/05/17/56/519051756.db2.gz	GUAFZMCJJCUBLH-HSZRJFAPSA-N	0	0	474.561	3.662	50	30		JHEARN
C=CCOc1cccc(C(=O)N2CCC([C@@]3(CC)NC(=O)N(CCc4scnc4C)C3=O)CC2)c1	ZINC000011910545	519051888	/nfs/dbraw/zinc/05/18/88/519051888.db2.gz	GNBYXSAFEAVQIN-AREMUKBSSA-N	0	0	496.633	3.812	50	30		JHEARN
C=CCSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1[C@H](C)c1ccccc1	ZINC000012353425	519082663	/nfs/dbraw/zinc/08/26/63/519082663.db2.gz	OSIYOWVQLPIJKZ-GOSISDBHSA-N	0	0	470.620	3.853	50	30		JHEARN
C=CCSc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)s1	ZINC000009971575	519090146	/nfs/dbraw/zinc/09/01/46/519090146.db2.gz	QYJPRXKAUUAMPJ-UHFFFAOYSA-N	0	0	452.627	3.942	50	30		JHEARN
C=CCn1c(-c2ccc(Cl)cc2)cnc1SCC(=O)NN1C(=O)N[C@@](C)(c2ccccc2)C1=O	ZINC000009492552	519148788	/nfs/dbraw/zinc/14/87/88/519148788.db2.gz	XVFBCAKROJRROB-DEOSSOPVSA-N	0	0	495.992	3.980	50	30		JHEARN
C=CCn1c(CC(=O)Nc2ccccc2Cl)nnc1SCC(=O)N1CCc2ccccc2C1	ZINC000009303143	519176371	/nfs/dbraw/zinc/17/63/71/519176371.db2.gz	UGXLSXSKASSJSJ-UHFFFAOYSA-N	0	0	482.009	3.976	50	30		JHEARN
C=CCn1c(CCC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1cccc(OC)c1	ZINC000009304278	519176381	/nfs/dbraw/zinc/17/63/81/519176381.db2.gz	YEAXZSUENAQVLF-UHFFFAOYSA-N	0	0	469.542	3.914	50	30		JHEARN
C=CCn1c(SCC(=O)N2CCC(c3ccccc3)=N2)nnc1[C@H]1COc2ccccc2O1	ZINC000009581541	519200570	/nfs/dbraw/zinc/20/05/70/519200570.db2.gz	QWUWAWJGTWRGBI-OAQYLSRUSA-N	0	0	461.547	3.705	50	30		JHEARN
C=CCn1c(SCC(=O)N2CCc3ccccc3C2)nnc1[C@H](C)NC(=O)c1ccccc1F	ZINC000009263149	519202191	/nfs/dbraw/zinc/20/21/91/519202191.db2.gz	GAVSMSNGHSSRHN-KRWDZBQOSA-N	0	0	479.581	3.771	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nc2nc(N3CCCCC3)sc2c1=O	ZINC000065320129	519214672	/nfs/dbraw/zinc/21/46/72/519214672.db2.gz	XFAUYHQOBRDHIJ-UHFFFAOYSA-N	0	0	483.619	3.963	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)nnc1-c1ccccc1OC	ZINC000009442769	519220867	/nfs/dbraw/zinc/22/08/67/519220867.db2.gz	VELSGFAUFHXVQD-UHFFFAOYSA-N	0	0	450.480	3.650	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2ccccc2C(=O)NC2CCCC2)nnc1-c1cccnc1	ZINC000008778034	519224185	/nfs/dbraw/zinc/22/41/85/519224185.db2.gz	LZAGXIZCWAZMCE-UHFFFAOYSA-N	0	0	462.579	3.929	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)nc2sc(C)c(C)c2c1=O	ZINC000002619516	519228877	/nfs/dbraw/zinc/22/88/77/519228877.db2.gz	HCPBMRTVWRAJAT-UHFFFAOYSA-N	0	0	474.633	3.641	50	30		JHEARN
C=CCn1c(SCC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)nnc1[C@@H]1COc2ccccc2O1	ZINC000009994670	519230659	/nfs/dbraw/zinc/23/06/59/519230659.db2.gz	OHQGZIOGBMGAPL-NRFANRHFSA-N	0	0	479.562	3.516	50	30		JHEARN
C=CCn1c(S[C@@H](C)C(=O)N2CCN(Cc3ccccc3)CC2)nnc1-c1ccccc1OC	ZINC000022024844	519250783	/nfs/dbraw/zinc/25/07/83/519250783.db2.gz	BIPVQMKFAMCKSA-FQEVSTJZSA-N	0	0	477.634	3.965	50	30		JHEARN
C=CCn1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	ZINC000016682468	519275149	/nfs/dbraw/zinc/27/51/49/519275149.db2.gz	RJHIGQMYPMJXSO-ZMIGGIFCSA-N	0	0	483.593	3.939	50	30		JHEARN
C=CCn1cc(C(=O)NCCC(C)C)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21	ZINC000009731281	519276351	/nfs/dbraw/zinc/27/63/51/519276351.db2.gz	YMGSHFPIIINVJD-UHFFFAOYSA-N	0	0	459.612	3.528	50	30		JHEARN
CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(C(=O)CCOc3ccccc3)CC2)C1=O	ZINC000011882499	519339706	/nfs/dbraw/zinc/33/97/06/519339706.db2.gz	IBPRLDCGGRQAAY-LJAQVGFWSA-N	0	0	487.600	3.641	50	30		JHEARN
CC(=O)NCc1ccc(C(=O)NC(=NCc2ccccn2)Nc2cccc(Br)c2)cc1	ZINC000015828059	519676132	/nfs/dbraw/zinc/67/61/32/519676132.db2.gz	FEZQSUFCMRCJQF-UHFFFAOYSA-N	0	0	480.366	3.688	50	30		JHEARN
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N([C@H]3CCS(=O)(=O)C3)[C@H]2c2ccccc2F)cc1	ZINC000011913786	519762246	/nfs/dbraw/zinc/76/22/46/519762246.db2.gz	HLAJWIZSXPEGPG-JTSKRJEESA-N	0	0	487.549	3.626	50	30		JHEARN
CCCN1C(C(C)=O)=C(OC(=O)c2ccccc2Br)c2ccccc2S1(=O)=O	ZINC000021149318	519841730	/nfs/dbraw/zinc/84/17/30/519841730.db2.gz	SUPBEIXRDRSNPM-UHFFFAOYSA-N	0	0	464.337	3.978	50	30		JHEARN
CCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(OCC)cc1)=C(O)C(=O)N2CCCOC	ZINC000009556843	519865391	/nfs/dbraw/zinc/86/53/91/519865391.db2.gz	FYRUEFBCWFBBAX-MHZLTWQESA-N	0	0	478.545	3.611	50	30		JHEARN
CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1ccccc1NC=CC(=O)C(F)(F)F	ZINC000003311299	520244298	/nfs/dbraw/zinc/24/42/98/520244298.db2.gz	VOFXZLCRMWYVKV-VAWYXSNFSA-N	0	0	475.423	3.664	50	30		JHEARN
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)cc1	ZINC000020562114	520255362	/nfs/dbraw/zinc/25/53/62/520255362.db2.gz	MSYUYYBHQOOXSG-SAWYMBPVSA-N	0	0	455.551	3.578	50	30		JHEARN
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(Cl)c1	ZINC000020561476	520255394	/nfs/dbraw/zinc/25/53/94/520255394.db2.gz	YPFQWSAIHWNSJP-UQIDSAAFSA-N	0	0	475.969	3.923	50	30		JHEARN
CC1(C)CC2=C(C(=O)C1)[C@@](NC(=O)C1CCCCC1)(C(F)(F)F)C(=O)N2C[C@H]1CCCO1	ZINC000012384418	520287559	/nfs/dbraw/zinc/28/75/59/520287559.db2.gz	ZJKPUXAWBHIFRL-QRQCRPRQSA-N	0	0	456.505	3.648	50	30		JHEARN
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1	ZINC000008858467	520327358	/nfs/dbraw/zinc/32/73/58/520327358.db2.gz	JGPYVDORTWTXHP-QHCPKHFHSA-N	0	0	468.525	3.525	50	30		JHEARN
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2F)cc1	ZINC000008858480	520327629	/nfs/dbraw/zinc/32/76/29/520327629.db2.gz	AQNSVOWQEBSBHE-HSZRJFAPSA-N	0	0	468.525	3.525	50	30		JHEARN
CCN(CC(=O)Nc1ccccc1C(F)(F)F)S(=O)(=O)c1c(F)c(F)c(OC)c(F)c1F	ZINC000012977583	520367670	/nfs/dbraw/zinc/36/76/70/520367670.db2.gz	MPMYNHAUTNBCGW-UHFFFAOYSA-N	0	0	488.381	3.920	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(Br)c1	ZINC000033834216	520503361	/nfs/dbraw/zinc/50/33/61/520503361.db2.gz	QUFNYXARENJLGC-XNAIMREJSA-N	0	0	462.340	3.625	50	30		JHEARN
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3cccc(Cl)c3)C2)[C@@]12c1ccccc1NC2=O	ZINC000012412763	520530188	/nfs/dbraw/zinc/53/01/88/520530188.db2.gz	YLPBOKVDGCPPPI-PWECECGKSA-N	0	0	464.905	3.694	50	30		JHEARN
CCOC(=O)C1CCN(C(=O)C2CCN(c3c(C#N)cnc4ccc(Cl)cc43)CC2)CC1	ZINC000035457548	520556425	/nfs/dbraw/zinc/55/64/25/520556425.db2.gz	QVDODBNNLTTXRY-UHFFFAOYSA-N	0	0	454.958	3.778	50	30		JHEARN
CC1(C)Cc2cccc(OCC(=O)Nc3ccc(S(=O)(=O)N=C4CCCCCN4)cc3)c2O1	ZINC000002664461	520582524	/nfs/dbraw/zinc/58/25/24/520582524.db2.gz	JTQKUYRYYNTJKT-UHFFFAOYSA-N	0	0	471.579	3.668	50	30		JHEARN
CCOc1cc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCOC)ccc1O	ZINC000009271883	520783630	/nfs/dbraw/zinc/78/36/30/520783630.db2.gz	CODRWCXAACUMAN-QFIPXVFZSA-N	0	0	455.507	3.723	50	30		JHEARN
CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(NC(=O)c2ccc(NC(=O)CC#N)cc2)c1	ZINC000009492448	520801456	/nfs/dbraw/zinc/80/14/56/520801456.db2.gz	ALADCNBHMJDEKN-UHFFFAOYSA-N	0	0	497.621	3.812	50	30		JHEARN
CCOc1ccc(-n2c(SCC(=O)N(C)CCC#N)nnc2-c2ccc(OC)cc2)cc1	ZINC000009509696	520833279	/nfs/dbraw/zinc/83/32/79/520833279.db2.gz	YMZISNUJZXUHEU-UHFFFAOYSA-N	0	0	451.552	3.806	50	30		JHEARN
CCOc1ccc(C(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccc(C)cc3)cc2OC)cc1	ZINC000002531907	520921834	/nfs/dbraw/zinc/92/18/34/520921834.db2.gz	WPOWPGKMBLIICO-PCLIKHOPSA-N	0	0	468.531	3.934	50	30		JHEARN
CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)O[C@H](C)C(=O)NC3(C#N)CCCCC3)cc2)cc1	ZINC000009672372	521211788	/nfs/dbraw/zinc/21/17/88/521211788.db2.gz	XUFBUOAWZZHCLQ-GOSISDBHSA-N	0	0	499.589	3.774	50	30		JHEARN
CCOc1ccccc1-n1nnnc1SCC(=O)Nc1sc2c(c1C#N)CCCCC2	ZINC000009478410	521445995	/nfs/dbraw/zinc/44/59/95/521445995.db2.gz	NZQFAOZUXJDPJV-UHFFFAOYSA-N	0	0	454.581	3.994	50	30		JHEARN
CCOc1ccccc1/C=c1/s/c(=C(/C#N)C(=O)N[C@@H](C)c2ccccc2)n(-c2ccccc2)c1=O	ZINC000008951693	521450682	/nfs/dbraw/zinc/45/06/82/521450682.db2.gz	RFEXXKFFKLUVTR-JMMFEVANSA-N	0	0	495.604	3.678	50	30		JHEARN
CCOc1ccccc1/C=c1/s/c(=C(\C#N)C(=O)Nc2cccc(C)c2)n(-c2ccccc2)c1=O	ZINC000013810838	521451047	/nfs/dbraw/zinc/45/10/47/521451047.db2.gz	DALFKJWPESGNFP-LSYYLFBPSA-N	0	0	481.577	3.748	50	30		JHEARN
CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S/C1=N\c1ccc(OC)cc1OC	ZINC000013388860	521529193	/nfs/dbraw/zinc/52/91/93/521529193.db2.gz	JLIKGTJFKCARQN-GLEDVZQVSA-N	0	0	458.496	3.592	50	30		JHEARN
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2cc(C)c(C#N)c3nc4ccccc4n32)c1	ZINC000009032137	521979159	/nfs/dbraw/zinc/97/91/59/521979159.db2.gz	KUQGKEMFMAKLFH-UHFFFAOYSA-N	0	0	488.525	3.972	50	30		JHEARN
COCCn1c(SCC(=O)Nc2cccc(C#N)c2)nc2c(-c3ccccc3)cn(C)c2c1=O	ZINC000033114534	522073421	/nfs/dbraw/zinc/07/34/21/522073421.db2.gz	ITROMMHWLXCAAX-UHFFFAOYSA-N	0	0	473.558	3.651	50	30		JHEARN
CN(C)c1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC(=O)N4)CC2)cc1	ZINC000015936501	522155260	/nfs/dbraw/zinc/15/52/60/522155260.db2.gz	UAKSYFLJEPCBNF-UHFFFAOYSA-N	0	0	484.622	3.585	50	30		JHEARN
COc1cc(NC(=O)c2ccco2)c(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCC3)cc1OC	ZINC000008825498	522727403	/nfs/dbraw/zinc/72/74/03/522727403.db2.gz	JIWWLKWOMOPUCT-UHFFFAOYSA-N	0	0	495.513	3.766	50	30		JHEARN
COc1cc(OC)c(OC)cc1/C=C1\S/C(=N\c2ccc(N3CCOCC3)cc2)N(C)C1=O	ZINC000013286276	522820758	/nfs/dbraw/zinc/82/07/58/522820758.db2.gz	XLGXEPJDKUENGU-BTRCZGFISA-N	0	0	469.563	3.783	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)cc1	ZINC000009186556	523375424	/nfs/dbraw/zinc/37/54/24/523375424.db2.gz	QTFQAZLQWIYWIQ-SBXHHDGASA-N	0	0	464.562	3.573	50	30		JHEARN
COc1ccc(CN=Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1Br	ZINC000008695499	523449605	/nfs/dbraw/zinc/44/96/05/523449605.db2.gz	HOAMRLWJKRYTJH-OEAKJJBVSA-N	0	0	484.358	3.669	50	30		JHEARN
CCn1nc(C)c(CNC(=NC(=O)c2cc(OC)c(OC)c(OC)c2)Nc2cccc(OC)c2)c1C	ZINC000032972231	523636622	/nfs/dbraw/zinc/63/66/22/523636622.db2.gz	AFIQOIVJMPFNJO-UHFFFAOYSA-N	0	0	495.580	3.952	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc2c(c1)OCO2	ZINC000020363129	523662905	/nfs/dbraw/zinc/66/29/05/523662905.db2.gz	ZYIYQHDZKJBLOP-BKAZIGDYSA-N	0	0	481.545	3.904	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCC1)[C@@H]2c1ccc(OC)c(O)c1	ZINC000020569582	523667023	/nfs/dbraw/zinc/66/70/23/523667023.db2.gz	INBQNYDSBYCKSP-ZGFCVWDJSA-N	0	0	483.561	3.890	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cc(OC)c(O)c(OC)c1	ZINC000020363256	523667071	/nfs/dbraw/zinc/66/70/71/523667071.db2.gz	WAKDZFYFKWNUJD-XOJPMGEXSA-N	0	0	499.560	3.508	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cc(OC)ccc1OC	ZINC000020569520	523667542	/nfs/dbraw/zinc/66/75/42/523667542.db2.gz	KDURLVCWLAKEBY-ZGFCVWDJSA-N	0	0	483.561	3.803	50	30		JHEARN
COc1ccc(C2=CSC3=C(C(=O)c4cccc(S(=O)(=O)N5CCOCC5)c4)CCN23)cc1	ZINC000009402966	523873836	/nfs/dbraw/zinc/87/38/36/523873836.db2.gz	ZRKZVZYEWXDXGV-UHFFFAOYSA-N	0	0	484.599	3.562	50	30		JHEARN
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(Cl)c2)c1C	ZINC000009135541	524020930	/nfs/dbraw/zinc/02/09/30/524020930.db2.gz	ZHEILSABGIENCF-NRFANRHFSA-N	0	0	496.951	3.937	50	30		JHEARN
CCc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000009334520	524033445	/nfs/dbraw/zinc/03/34/45/524033445.db2.gz	VAABWMBGHSZQTI-HOGKFDNTSA-N	0	0	454.954	3.656	50	30		JHEARN
Cc1cccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cccc(Br)c2)c1	ZINC000008954939	524160569	/nfs/dbraw/zinc/16/05/69/524160569.db2.gz	JTXKHDHVKXZCIO-OVGZCAFISA-N	0	0	465.394	3.673	50	30		JHEARN
Cc1ccc(C)c(OCC(=O)N2CCN(CC(=O)Nc3nnc(-c4ccccc4C)s3)CC2)c1	ZINC000021704519	524166369	/nfs/dbraw/zinc/16/63/69/524166369.db2.gz	BPAUOWMFOUAFLB-UHFFFAOYSA-N	0	0	479.606	3.942	50	30		JHEARN
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@H]3c3ccccc3)oc21	ZINC000008835775	524257161	/nfs/dbraw/zinc/25/71/61/524257161.db2.gz	KJTJQAYXQGJQNL-QHCPKHFHSA-N	0	0	476.529	3.742	50	30		JHEARN
COc1ccccc1-n1c(S[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)nnc1N1CCCCC1	ZINC000026614138	524302003	/nfs/dbraw/zinc/30/20/03/524302003.db2.gz	DPGHDDAKOZMKKO-UZUQRXQVSA-N	0	0	456.616	3.801	50	30		JHEARN
COc1ccccc1CN=Nc1nc(Nc2cccc(Br)c2)nc(N2CCOCC2)n1	ZINC000008872726	524327282	/nfs/dbraw/zinc/32/72/82/524327282.db2.gz	IUNMVHZVUNOSAT-OEAKJJBVSA-N	0	0	484.358	3.669	50	30		JHEARN
COc1ccccc1/C=c1\s/c(=C(/C#N)C(=O)Nc2cccc(Cl)c2)n(-c2ccccc2)c1=O	ZINC000002240589	524329446	/nfs/dbraw/zinc/32/94/46/524329446.db2.gz	VJEGTYKXKLNUIQ-WHGIRICVSA-N	0	0	487.968	3.703	50	30		JHEARN
COc1ccccc1CCN1CC(=O)C(c2nc(-c3ccc(OC)c(OC)c3)cs2)=C1N	ZINC000013683947	524410307	/nfs/dbraw/zinc/41/03/07/524410307.db2.gz	GEYOILYOGVKHDL-UHFFFAOYSA-N	0	0	451.548	3.591	50	30		JHEARN
COc1ccccc1[C@H]1C(C(=O)c2ccc(OCC(C)C)cc2)=C(O)C(=O)N1CCN1CCOCC1	ZINC000009160947	524802432	/nfs/dbraw/zinc/80/24/32/524802432.db2.gz	PCPFOVISUFKFNO-VWLOTQADSA-N	0	0	494.588	3.641	50	30		JHEARN
COc1ccccc1[C@H]1CC(=O)N(Nc2cc(=O)[nH]nc2-c2ccccc2)C2=C1C(=O)CCC2	ZINC000012371737	524804095	/nfs/dbraw/zinc/80/40/95/524804095.db2.gz	JXMLTCCJOUUJEO-GOSISDBHSA-N	0	0	456.502	3.796	50	30		JHEARN
C[C@H](NC(=O)/C(C#N)=c1/s/c(=C/c2ccccc2Cl)c(=O)n1-c1ccccc1)c1ccccc1	ZINC000013806321	524874952	/nfs/dbraw/zinc/87/49/52/524874952.db2.gz	RNFXAPOQRJSASY-RNKNLRPYSA-N	0	0	485.996	3.933	50	30		JHEARN
COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2Cc2cccnc2)cc1	ZINC000009008985	525389151	/nfs/dbraw/zinc/38/91/51/525389151.db2.gz	JWQXLCHNROTGTD-QHCPKHFHSA-N	0	0	460.486	3.886	50	30		JHEARN
COc1ccc([C@H]2CC(=O)N(Nc3cc(=O)[nH]nc3-c3ccccc3)C3=C2C(=O)CCC3)cc1OC	ZINC000012371264	525401656	/nfs/dbraw/zinc/40/16/56/525401656.db2.gz	MBISPRNHWGVUFY-GOSISDBHSA-N	0	0	486.528	3.804	50	30		JHEARN
COc1ccc2[nH]cc(CCNC(=NC(=O)c3ccccc3N)Nc3nc(C)cc(C)n3)c2c1	ZINC000013297920	525489539	/nfs/dbraw/zinc/48/95/39/525489539.db2.gz	GQTIZJMUWUHFIK-UHFFFAOYSA-N	0	0	457.538	3.606	50	30		JHEARN
COc1ccc2ncc(C#N)c(N3CCC(C(=O)NCc4ccc(OC)c(OC)c4)CC3)c2c1	ZINC000044166847	525683021	/nfs/dbraw/zinc/68/30/21/525683021.db2.gz	JDRKPISQSHZJSA-UHFFFAOYSA-N	0	0	460.534	3.665	50	30		JHEARN
Cc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Br)cc2)cc1	ZINC000009018941	526022109	/nfs/dbraw/zinc/02/21/09/526022109.db2.gz	MILNYBVKSNWIDQ-OAQYLSRUSA-N	0	0	485.378	3.668	50	30		JHEARN
N#CCn1c(CSc2nnc(-c3ccc(F)cc3)n2C[C@H]2CCCO2)nc2ccccc2c1=O	ZINC000009492218	526488719	/nfs/dbraw/zinc/48/87/19/526488719.db2.gz	BEFHOXYYBVBGDF-GOSISDBHSA-N	0	0	476.537	3.789	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(F)c1)c1ccc(Cl)cc1	ZINC000009066874	526950717	/nfs/dbraw/zinc/95/07/17/526950717.db2.gz	GDOOSHRWYABPLU-JBCNATCCSA-N	0	0	458.917	3.623	50	30		JHEARN
O=C(Nc1cccc(C(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)c1)c1cccs1	ZINC000035278847	527330188	/nfs/dbraw/zinc/33/01/88/527330188.db2.gz	VMMANYLQLWBSHX-UHFFFAOYSA-N	0	0	468.560	3.723	50	30		JHEARN
O=[N+]([O-])c1ccc(Nc2nc(N=NCc3cc(Cl)ccc3O)nc(N3CCCC3)n2)cc1	ZINC000008872743	527369464	/nfs/dbraw/zinc/36/94/64/527369464.db2.gz	HBCLCNKLBANNGC-WSDLNYQXSA-N	0	0	454.878	3.929	50	30		JHEARN
O=C(C#Cc1ccccc1)N1CCN(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)CC1	ZINC000020508945	527663690	/nfs/dbraw/zinc/66/36/90/527663690.db2.gz	OHCVRVQCYGVTEW-UHFFFAOYSA-N	0	0	453.907	3.799	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000102492246	535417816	/nfs/dbraw/zinc/41/78/16/535417816.db2.gz	DYSVYAXRWPCKOG-SBXHHDGASA-N	0	0	476.529	3.585	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(F)c2)cc1F	ZINC000102740613	536566333	/nfs/dbraw/zinc/56/63/33/536566333.db2.gz	XOABDOPRVMFBAY-JBCNATCCSA-N	0	0	453.445	3.682	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(I)c(O)c(OC)c1	ZINC000000627145	553714968	/nfs/dbraw/zinc/71/49/68/553714968.db2.gz	GPVDMLHUIBLJQU-QGZVFWFLSA-N	0	0	497.329	3.782	50	30		JHEARN
CCOC(=O)C1=C(N)N(c2cccc([N+](=O)[O-])c2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(O)c1	ZINC000000713952	553767695	/nfs/dbraw/zinc/76/76/95/553767695.db2.gz	MZECMCIJASRYJR-NRFANRHFSA-N	0	0	479.489	3.653	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc2c(cc1Br)OCO2	ZINC000000797891	553783110	/nfs/dbraw/zinc/78/31/10/553783110.db2.gz	RQUDCOIAWXKGLN-SFHVURJKSA-N	0	0	454.276	3.919	50	30		JHEARN
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)COc2ccc(Br)cc2)cc1	ZINC000001004087	553899105	/nfs/dbraw/zinc/89/91/05/553899105.db2.gz	STLVUINGUWYULU-UHFFFAOYSA-N	0	0	465.369	3.829	50	30		JHEARN
COc1cc([C@H]2NC(=S)NC3=C2C(=O)CCC3)ccc1OCC(=O)Nc1ccccc1C	ZINC000001110107	553909164	/nfs/dbraw/zinc/90/91/64/553909164.db2.gz	GPERMZMPQNSUOV-HSZRJFAPSA-N	0	0	451.548	3.547	50	30		JHEARN
COc1ccc(I)cc1[C@H]1NC(=S)NC(c2ccccc2)=C1C(C)=O	ZINC000001126772	553913240	/nfs/dbraw/zinc/91/32/40/553913240.db2.gz	SFMKJQQXZBPXBS-GOSISDBHSA-N	0	0	464.328	3.819	50	30		JHEARN
CCOc1ccc(S(=O)(=O)N/N=C2\C(=O)Nc3ccc(Br)cc32)c2ccccc12	ZINC000001196934	553931069	/nfs/dbraw/zinc/93/10/69/553931069.db2.gz	LXTFNRXDWKOZCO-UHFFFAOYSA-N	0	0	474.336	3.636	50	30		JHEARN
Cc1c(/N=C/c2ccc(Sc3nnnn3-c3ccccc3)o2)c(=O)n(-c2ccccc2)n1C	ZINC000001445201	553973046	/nfs/dbraw/zinc/97/30/46/553973046.db2.gz	SGCCNZLDOXSEHZ-BUVRLJJBSA-N	0	0	457.519	3.955	50	30		JHEARN
CCOc1cc(/C=N/n2c(N)c(C(=O)NCCC(C)C)c3nc4ccccc4nc32)ccc1O	ZINC000001871543	553999838	/nfs/dbraw/zinc/99/98/38/553999838.db2.gz	JNIWPUAVWGPYNY-CCVNUDIWSA-N	0	0	460.538	3.929	50	30		JHEARN
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4c[nH]c5ccccc45)c(=O)n32)cc1	ZINC000002189705	554085206	/nfs/dbraw/zinc/08/52/06/554085206.db2.gz	VSIKNHUKYKVPJC-GJFKPFFXSA-N	0	0	499.592	3.844	50	30		JHEARN
CC(C)NC(=O)c1ccc(NC(=O)C(F)(F)[C@]2(F)OC(F)(F)C(F)(F)C2(F)F)cc1	ZINC000002191255	554086230	/nfs/dbraw/zinc/08/62/30/554086230.db2.gz	NHJVFTJDNKOQCK-HNNXBMFYSA-N	0	0	452.273	3.958	50	30		JHEARN
C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1	ZINC000002618243	554242741	/nfs/dbraw/zinc/24/27/41/554242741.db2.gz	VCZKRPFKQZOHKC-UHFFFAOYSA-N	0	0	464.551	3.506	50	30		JHEARN
C=CCSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)s1	ZINC000002627719	554250985	/nfs/dbraw/zinc/25/09/85/554250985.db2.gz	JVYUTNIQQUZJBM-UHFFFAOYSA-N	0	0	458.590	3.820	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)nnc1-c1ccc(Cl)cc1	ZINC000002651748	554267697	/nfs/dbraw/zinc/26/76/97/554267697.db2.gz	XZMSCNJTAJDAGO-UHFFFAOYSA-N	0	0	492.026	3.766	50	30		JHEARN
Cc1ccc(-n2c(=O)c3ccc(C(=O)NCc4ccco4)cc3n(Cc3ccccc3C#N)c2=O)cc1	ZINC000002691833	554287992	/nfs/dbraw/zinc/28/79/92/554287992.db2.gz	WBKHIUFBZJULFY-UHFFFAOYSA-N	0	0	490.519	3.904	50	30		JHEARN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC(C)=O)c(OC)c1	ZINC000002758172	554329856	/nfs/dbraw/zinc/32/98/56/554329856.db2.gz	HNJCYLGEDGSASC-QFIPXVFZSA-N	0	0	459.564	3.885	50	30		JHEARN
C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2	ZINC000002859517	554386116	/nfs/dbraw/zinc/38/61/16/554386116.db2.gz	SAPPQHMXUOCTMO-UHFFFAOYSA-N	0	0	482.591	3.530	50	30		JHEARN
COC(=O)[C@@](O)(c1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c(C)c1)C(F)(F)F	ZINC000002871807	554396174	/nfs/dbraw/zinc/39/61/74/554396174.db2.gz	TWXMAFXPOIQKBD-KRWDZBQOSA-N	0	0	457.273	3.866	50	30		JHEARN
Cc1ccc(C=NN=c2nc3[nH]onc-3nc2Nc2ccc(I)cc2)o1	ZINC000006281079	554525092	/nfs/dbraw/zinc/52/50/92/554525092.db2.gz	KBDZBHANSTWAJC-QGMBQPNBSA-N	0	0	461.223	3.708	50	30		JHEARN
CCOC(=O)c1ccc(/N=C2/S[C@H](C(=O)Nc3ccc(OCC)cc3)CC(=O)N2C)cc1	ZINC000006601178	554555883	/nfs/dbraw/zinc/55/58/83/554555883.db2.gz	PJWCAOPTSGIQSV-UOVSXWEZSA-N	0	0	455.536	3.852	50	30		JHEARN
C=CCn1c(SCC(=O)NC(=O)Nc2ccccc2)nnc1-c1cc(OC)c(OC)c(OC)c1	ZINC000008382989	554566117	/nfs/dbraw/zinc/56/61/17/554566117.db2.gz	HFZSPNHWNLZDQV-UHFFFAOYSA-N	0	0	483.550	3.597	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccn1	ZINC000008416297	554578967	/nfs/dbraw/zinc/57/89/67/554578967.db2.gz	SHUOOULDQALPKB-WDJPJFJCSA-N	0	0	490.556	3.804	50	30		JHEARN
COc1ccc(Br)cc1CN=Nc1nc(NCc2ccccc2)nc(N2CCOCC2)n1	ZINC000008427415	554582676	/nfs/dbraw/zinc/58/26/76/554582676.db2.gz	PICKASZSLBCHSG-MFKUBSTISA-N	0	0	498.385	3.537	50	30		JHEARN
CCOc1cc(/C=C2\S/C(=N/c3ccc(C(=O)OC)cc3)N(C)C2=O)ccc1OCC(=O)OC	ZINC000008438909	554589956	/nfs/dbraw/zinc/58/99/56/554589956.db2.gz	HBZPMFFIDUSIEG-BJYWAJGPSA-N	0	0	484.530	3.658	50	30		JHEARN
COc1ccccc1[C@H]1C(C(=O)c2ccc3c(c2)OCCO3)=C(O)C(=O)N1Cc1cccnc1	ZINC000008739859	554641481	/nfs/dbraw/zinc/64/14/81/554641481.db2.gz	ARXPJQHFRPJUKF-QHCPKHFHSA-N	0	0	458.470	3.640	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1	ZINC000008740969	554643200	/nfs/dbraw/zinc/64/32/00/554643200.db2.gz	IKMYANIBFAFSGK-HSZRJFAPSA-N	0	0	490.512	3.895	50	30		JHEARN
COc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1	ZINC000008740904	554643270	/nfs/dbraw/zinc/64/32/70/554643270.db2.gz	WXPNTRGYWTULDF-NRFANRHFSA-N	0	0	491.371	3.913	50	30		JHEARN
COc1ccc2c(CCNC(=NC(=O)COc3ccccc3)Nc3nc(C)cc(C)n3)c[nH]c2c1	ZINC000008758467	554660246	/nfs/dbraw/zinc/66/02/46/554660246.db2.gz	RBXIXIKFUUAVEZ-UHFFFAOYSA-N	0	0	472.549	3.789	50	30		JHEARN
C=CCOc1ccccc1/C=C1/SC(N2CCN(c3ccccc3[N+](=O)[O-])CC2)=NC1=O	ZINC000008836230	554736117	/nfs/dbraw/zinc/73/61/17/554736117.db2.gz	DPXUMZZGGCPPKY-LTGZKZEYSA-N	0	0	450.520	3.952	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)cc1Cl	ZINC000008859533	554756053	/nfs/dbraw/zinc/75/60/53/554756053.db2.gz	XCXGROKXYYEELS-QFIPXVFZSA-N	0	0	470.953	3.649	50	30		JHEARN
COc1ccc(Br)cc1CN=Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1	ZINC000008872337	554768603	/nfs/dbraw/zinc/76/86/03/554768603.db2.gz	FJAZXTQRGRRPIP-OEAKJJBVSA-N	0	0	484.358	3.669	50	30		JHEARN
COc1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCn2ccnc2)cc1OC	ZINC000008903403	554797520	/nfs/dbraw/zinc/79/75/20/554797520.db2.gz	IBLZRNICNFSBIZ-HXUWFJFHSA-N	0	0	482.562	3.642	50	30		JHEARN
CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC	ZINC000008905017	554799237	/nfs/dbraw/zinc/79/92/37/554799237.db2.gz	FHKZWKNDEKCPIG-QHCPKHFHSA-N	0	0	461.518	3.959	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)c(C)c1	ZINC000008926676	554823692	/nfs/dbraw/zinc/82/36/92/554823692.db2.gz	RKBAOSZVNBHQTA-RUZDIDTESA-N	0	0	476.573	3.860	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)c(C)c1	ZINC000008926656	554823789	/nfs/dbraw/zinc/82/37/89/554823789.db2.gz	CRUSFGLJWLAMSY-XMMPIXPASA-N	0	0	482.552	3.833	50	30		JHEARN
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl)c1ccc2c(c1)OCO2	ZINC000008993451	554853687	/nfs/dbraw/zinc/85/36/87/554853687.db2.gz	QWLGKCUJSPLBPO-REIJGHJJSA-N	0	0	485.370	3.637	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(OC)c2OC)cc1OC	ZINC000008996258	554856656	/nfs/dbraw/zinc/85/66/56/554856656.db2.gz	VUVMZDLWZWOJCL-OAQYLSRUSA-N	0	0	480.473	3.800	50	30		JHEARN
CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(NC(=O)[C@H](C)Oc2ccc(C#N)cc2)c1	ZINC000009127190	554922130	/nfs/dbraw/zinc/92/21/30/554922130.db2.gz	IELCQLYGCLNSEM-IBGZPJMESA-N	0	0	484.622	3.985	50	30		JHEARN
CCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccc(OCC)cc1	ZINC000009222981	554992898	/nfs/dbraw/zinc/99/28/98/554992898.db2.gz	WDYHUPOPJJOXEZ-BYNJWEBRSA-N	0	0	455.518	3.769	50	30		JHEARN
COc1ccc(Cl)cc1NC(=O)CN(C)CC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2	ZINC000009491476	555268976	/nfs/dbraw/zinc/26/89/76/555268976.db2.gz	QEBDNJKJDWTCNI-ZDUSSCGKSA-N	0	0	460.987	3.916	50	30		JHEARN
N#Cc1c2c(sc1NC(=O)CSc1nnc(Cc3cccc4ccccc43)n1N)CCC2	ZINC000009507216	555291366	/nfs/dbraw/zinc/29/13/66/555291366.db2.gz	ZPQAUJQJXRELFE-UHFFFAOYSA-N	0	0	460.588	3.889	50	30		JHEARN
Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4ccc(C#N)cc4)cc3C2=O)c1	ZINC000009665050	555375289	/nfs/dbraw/zinc/37/52/89/555375289.db2.gz	CLUVYSRSFOVFGH-UHFFFAOYSA-N	0	0	453.454	3.771	50	30		JHEARN
C=CCNC(=O)C1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(CCC)cc3)cc2)CC1	ZINC000013352866	555381226	/nfs/dbraw/zinc/38/12/26/555381226.db2.gz	WPOAUKVISQGPMQ-UHFFFAOYSA-N	0	0	469.607	3.594	50	30		JHEARN
C=CCNC(=O)C1CCN(C(=O)c2cccc(NS(=O)(=O)c3ccc(CCC)cc3)c2)CC1	ZINC000013357141	555384041	/nfs/dbraw/zinc/38/40/41/555384041.db2.gz	SFOVDHAHAXXORG-UHFFFAOYSA-N	0	0	469.607	3.594	50	30		JHEARN
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2Cl)cc1	ZINC000013451953	555400939	/nfs/dbraw/zinc/40/09/39/555400939.db2.gz	XWFGENJSSFEWOP-QFIPXVFZSA-N	0	0	454.954	3.949	50	30		JHEARN
Cc1ccc(S(=O)(=O)N2CCCc3ccc(NC(=O)C(=O)Nc4ccccc4C#N)cc32)cc1	ZINC000009739136	555470678	/nfs/dbraw/zinc/47/06/78/555470678.db2.gz	WSRJEELAHRNMOD-UHFFFAOYSA-N	0	0	474.542	3.585	50	30		JHEARN
C=CCNc1nc(SCC(=O)NC(=O)NC)nc2nnc(-c3ccccc3)c(-c3ccccc3)c21	ZINC000019897632	555533226	/nfs/dbraw/zinc/53/32/26/555533226.db2.gz	LQCXFQLNMVEDLV-UHFFFAOYSA-N	0	0	485.573	3.899	50	30		JHEARN
CCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(C/C=C/c2ccccc2)CC1	ZINC000013786105	555618715	/nfs/dbraw/zinc/61/87/15/555618715.db2.gz	JANKJYYEEMFQPY-JYLQPTBZSA-N	0	0	468.605	3.989	50	30		JHEARN
CCOc1ccc(C(=O)/N=c2\c(C#N)cc3c(nc4c(C)cccn4c3=O)n2CCCOC(C)C)cc1	ZINC000013786993	555619457	/nfs/dbraw/zinc/61/94/57/555619457.db2.gz	ZKMBTOXEWFHWQV-QCKNELIISA-N	0	0	499.571	3.784	50	30		JHEARN
C=CCN1C(=O)/C(=C2\c3ccccc3N(CC(=O)Nc3ccc(OCC)cc3)C2=O)SC1=S	ZINC000013810536	555625847	/nfs/dbraw/zinc/62/58/47/555625847.db2.gz	FVTAOZOEIZPVCI-MRCUWXFGSA-N	0	0	479.583	3.828	50	30		JHEARN
CC1(C)CC2=C(C(=O)C1)[C@@](NC(=O)c1ccc(F)cc1)(C(F)(F)F)C(=O)N2C[C@H]1CCCO1	ZINC000020069858	555627037	/nfs/dbraw/zinc/62/70/37/555627037.db2.gz	QWZIZBBIKPEFCG-QRQCRPRQSA-N	0	0	468.447	3.521	50	30		JHEARN
COc1ccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3ccc(C)c(C)c3)n(-c3ccccc3)c2=O)cc1	ZINC000013811218	555627448	/nfs/dbraw/zinc/62/74/48/555627448.db2.gz	PNXGJEZVTXIHKD-CZRYGKRYSA-N	0	0	481.577	3.666	50	30		JHEARN
CC(C)c1ccc(CN=Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3CCOCC3)n2)cc1	ZINC000020072673	555628199	/nfs/dbraw/zinc/62/81/99/555628199.db2.gz	GBKIPTYHKAMCEC-BUVRLJJBSA-N	0	0	462.514	3.929	50	30		JHEARN
CCc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000020083608	555631323	/nfs/dbraw/zinc/63/13/23/555631323.db2.gz	MCQZXTOISRTGOC-QFIPXVFZSA-N	0	0	499.405	3.922	50	30		JHEARN
COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(Cl)c1OS(=O)(=O)c1ccccc1	ZINC000013940805	555651731	/nfs/dbraw/zinc/65/17/31/555651731.db2.gz	JTOXQYDXPKURPR-OEAKJJBVSA-N	0	0	494.978	3.737	50	30		JHEARN
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1OC(C)C	ZINC000020169212	555680113	/nfs/dbraw/zinc/68/01/13/555680113.db2.gz	KKKZJFPTHVGLFC-YTJPUZGESA-N	0	0	485.577	3.667	50	30		JHEARN
CCC[C@H](NC(=O)NCc1ccc(F)cc1)C(=O)OCC(=O)N(CCC#N)c1ccc(OCC)cc1	ZINC000014095945	555688691	/nfs/dbraw/zinc/68/86/91/555688691.db2.gz	NMRWAARVXFZGJR-QHCPKHFHSA-N	0	0	498.555	3.682	50	30		JHEARN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OC)cc1	ZINC000020190614	555691702	/nfs/dbraw/zinc/69/17/02/555691702.db2.gz	UYYGTRMRLZFQBV-ZKYUUJBMSA-N	0	0	473.591	3.605	50	30		JHEARN
CCCOc1ccc([C@H]2C(C(=O)C=Cc3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000020218929	555712764	/nfs/dbraw/zinc/71/27/64/555712764.db2.gz	FJFVKGRUJJSFGN-VSFTXHECSA-N	0	0	480.561	3.769	50	30		JHEARN
CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)nc1C(F)(F)F	ZINC000020230290	555721103	/nfs/dbraw/zinc/72/11/03/555721103.db2.gz	KPLNYUZFFLYVGL-UHFFFAOYSA-N	0	0	466.847	3.765	50	30		JHEARN
N#CC1(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C[C@H]2CCCO2)CCCC1	ZINC000014237459	555739900	/nfs/dbraw/zinc/73/99/00/555739900.db2.gz	SJWHIQXLGWXCTH-MRXNPFEDSA-N	0	0	450.568	3.650	50	30		JHEARN
CCCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1	ZINC000020262849	555745001	/nfs/dbraw/zinc/74/50/01/555745001.db2.gz	KDHQCTSFYFOCGZ-HSZRJFAPSA-N	0	0	468.525	3.525	50	30		JHEARN
CCCOc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN2CCOCC2)c1	ZINC000020264190	555746504	/nfs/dbraw/zinc/74/65/04/555746504.db2.gz	QUKHCYBAGYXJJY-QHCPKHFHSA-N	0	0	468.550	3.677	50	30		JHEARN
Cc1c(C#N)c(=O)n(C)c(N2C[C@@H](C)O[C@H](C)C2)c1/C=C1\SC(=S)N(Cc2ccccc2)C1=O	ZINC000011614270	555790455	/nfs/dbraw/zinc/79/04/55/555790455.db2.gz	QMKZCWIQVHSOGF-SKZDGECLSA-N	0	0	494.642	3.580	50	30		JHEARN
N#Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccccc4)nc4ccccc43)CC2)cc1	ZINC000015118424	555878650	/nfs/dbraw/zinc/87/86/50/555878650.db2.gz	SEUYXGKIQSSYRP-UHFFFAOYSA-N	0	0	455.543	3.679	50	30		JHEARN
CCOc1ccc(/C=c2/s/c(=C(/C#N)C(=O)N[C@H](C)c3ccccc3)n(-c3ccccc3)c2=O)cc1	ZINC000015401582	555903814	/nfs/dbraw/zinc/90/38/14/555903814.db2.gz	XXOCMRUCIZRFLB-NYEJGYRBSA-N	0	0	495.604	3.678	50	30		JHEARN
CCOc1cccc2sc(N(CCCN3CCOCC3)C(=O)c3ccc(C#N)cc3)nc21	ZINC000022997388	555997017	/nfs/dbraw/zinc/99/70/17/555997017.db2.gz	MUGSLOTUDIMWHC-UHFFFAOYSA-N	0	0	450.564	3.936	50	30		JHEARN
CCOC(=O)c1ccc2c(c1)nc(SCC(=O)N1CCN([C@H](C#N)c3ccccc3)CC1)n2CC	ZINC000012531526	556001519	/nfs/dbraw/zinc/00/15/19/556001519.db2.gz	FAVAHIZVRAAPQV-HSZRJFAPSA-N	0	0	491.617	3.734	50	30		JHEARN
Cn1c(N)c(C(=O)CSC(=Nc2ccccc2Cl)Nc2ccccc2Cl)c(=O)n(C)c1=O	ZINC000012566261	556064087	/nfs/dbraw/zinc/06/40/87/556064087.db2.gz	RFTRJPDWVGUVAS-UHFFFAOYSA-N	0	0	492.388	3.689	50	30		JHEARN
Cc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC(C)C)cc2)cc1	ZINC000012757648	556108610	/nfs/dbraw/zinc/10/86/10/556108610.db2.gz	NUMWDYYAZGVPEX-XMMPIXPASA-N	0	0	464.562	3.693	50	30		JHEARN
C=CCn1c(SCC(=O)c2ccc3c(c2)CCC(=O)N3)nnc1[C@@H]1COc2ccccc2O1	ZINC000012785628	556112855	/nfs/dbraw/zinc/11/28/55/556112855.db2.gz	PELNVBSENNSUCA-NRFANRHFSA-N	0	0	462.531	3.836	50	30		JHEARN
O=C(CN1CCN(C(=O)c2cccnc2OCC(F)(F)F)CC1)Nc1ccccc1Cl	ZINC000024569707	556135868	/nfs/dbraw/zinc/13/58/68/556135868.db2.gz	DYNRCZVDWFDRKR-UHFFFAOYSA-N	0	0	456.852	3.722	50	30		JHEARN
C=CCN(Cc1cccs1)C(=O)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1	ZINC000024639148	556143265	/nfs/dbraw/zinc/14/32/65/556143265.db2.gz	SSLJNZBZIRWDIF-UHFFFAOYSA-N	0	0	470.572	3.784	50	30		JHEARN
C=CCn1c(SCC(=O)c2cc(C)n(Cc3cccs3)c2C)nnc1[C@H]1CCS(=O)(=O)C1	ZINC000024928282	556164128	/nfs/dbraw/zinc/16/41/28/556164128.db2.gz	YUSSYFCMVZXZFL-KRWDZBQOSA-N	0	0	490.676	3.869	50	30		JHEARN
N#CCCN(C(=O)CSc1nc(CN2CCOCC2)nc2ccccc21)c1ccccc1F	ZINC000024991581	556170959	/nfs/dbraw/zinc/17/09/59/556170959.db2.gz	BCVWRBLBOQMUHQ-UHFFFAOYSA-N	0	0	465.554	3.640	50	30		JHEARN
N#Cc1c(N)n(-c2ccc(F)cc2)nc1CCCNC(=O)CCc1ncc(-c2ccccc2)o1	ZINC000025164116	556201583	/nfs/dbraw/zinc/20/15/83/556201583.db2.gz	YZFPIEDGDPRATC-UHFFFAOYSA-N	0	0	458.497	3.802	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(OC)c(OC)c1	ZINC000017045716	556211156	/nfs/dbraw/zinc/21/11/56/556211156.db2.gz	SYPDVLDUMJAFPD-JOCHJYFZSA-N	0	0	455.507	3.636	50	30		JHEARN
Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(O)cc2)ccc1OC(C)C	ZINC000017194807	556238081	/nfs/dbraw/zinc/23/80/81/556238081.db2.gz	YOJXTWBPHOWDRZ-VWLOTQADSA-N	0	0	494.588	3.788	50	30		JHEARN
COc1cc([C@@H]2c3c(=O)[nH]c(SC)nc3NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC	ZINC000017242266	556243258	/nfs/dbraw/zinc/24/32/58/556243258.db2.gz	LLSXOSGMXORJKH-INIZCTEOSA-N	0	0	457.552	3.718	50	30		JHEARN
N#Cc1ccc(CN2CCN(C(=O)Cc3csc(COc4ccc(F)cc4)n3)CC2)cc1	ZINC000013049448	556250112	/nfs/dbraw/zinc/25/01/12/556250112.db2.gz	DURRKGKFLKMYKB-UHFFFAOYSA-N	0	0	450.539	3.620	50	30		JHEARN
COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1OC	ZINC000017784057	556266589	/nfs/dbraw/zinc/26/65/89/556266589.db2.gz	PLRXHJNRIGJJLF-RQTOMXEWSA-N	0	0	485.496	3.635	50	30		JHEARN
N#Cc1oc2ccccc2c1NC(=O)CSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1	ZINC000013075698	556277426	/nfs/dbraw/zinc/27/74/26/556277426.db2.gz	VUPYQOBOJYWTJW-HNNXBMFYSA-N	0	0	460.515	3.924	50	30		JHEARN
C/C(CCc1ccc2c(c1)OCO2)=N\N=C1/NC(=O)C[C@H](C(=O)Nc2ccc(Cl)cc2)S1	ZINC000018137663	556292930	/nfs/dbraw/zinc/29/29/30/556292930.db2.gz	DKOARVRESPVBSX-KXQYEYADSA-N	0	0	472.954	3.994	50	30		JHEARN
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@@H]3c2cccc(OC)c2O)cc1OC	ZINC000018197771	556304436	/nfs/dbraw/zinc/30/44/36/556304436.db2.gz	JFDPARCZVLHYJW-RNODOKPDSA-N	0	0	463.490	3.805	50	30		JHEARN
COc1ccc([C@@H]2C3C(=O)C[C@@H](c4ccc(OC)c(OC)c4)CC3=Nc3ncnn32)c(OC)c1	ZINC000018198055	556304710	/nfs/dbraw/zinc/30/47/10/556304710.db2.gz	UGDQBCJGELIVBX-IZHWHUGBSA-N	0	0	462.506	3.728	50	30		JHEARN
COc1ccc(OC)c([C@@H]2C3C(=O)C[C@@H](c4cc(OC)c(OC)c(OC)c4)CC3=Nc3ncnn32)c1	ZINC000018198239	556305237	/nfs/dbraw/zinc/30/52/37/556305237.db2.gz	OEBZKNYURFOXKH-LFPIHBKWSA-N	0	0	492.532	3.737	50	30		JHEARN
O=c1[nH]c(=O)c2c([nH]1)NC1=C(C(=O)C[C@H](c3ccco3)C1)[C@@H]2c1ccc(F)c(Br)c1	ZINC000018200353	556307766	/nfs/dbraw/zinc/30/77/66/556307766.db2.gz	QIVRHMLHKLUXGZ-HWPZZCPQSA-N	0	0	472.270	3.516	50	30		JHEARN
COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)CN(C)Cc2ccccc2N2CCOCC2)cc1	ZINC000028638766	556338650	/nfs/dbraw/zinc/33/86/50/556338650.db2.gz	KRMZQBBCPMNXMW-UHFFFAOYSA-N	0	0	487.604	3.882	50	30		JHEARN
N#Cc1nc(COc2ccc(Br)cc2)oc1N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2	ZINC000032124113	556426661	/nfs/dbraw/zinc/42/66/61/556426661.db2.gz	AZNBYPIBSBLXMX-CABCVRRESA-N	0	0	467.323	3.673	50	30	biogenic	JHEARN
COc1ccc(/C=N\NS(=O)(=O)c2ccc(C)cc2)cc1COc1ccccc1[N+](=O)[O-]	ZINC000032573533	556445203	/nfs/dbraw/zinc/44/52/03/556445203.db2.gz	KUFWUPARUJQZGE-UCQKPKSFSA-N	0	0	455.492	3.803	50	30		JHEARN
C=CCn1c(COc2ccccc2F)nnc1S[C@@H](C)C(=O)N1CC(=O)Nc2ccccc21	ZINC000032774380	556490673	/nfs/dbraw/zinc/49/06/73/556490673.db2.gz	CYDKIQMURFCKHX-HNNXBMFYSA-N	0	0	467.526	3.648	50	30		JHEARN
C=CCN(CC=C)[C@H](CNC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN21)C(C)C	ZINC000032810028	556500064	/nfs/dbraw/zinc/50/00/64/556500064.db2.gz	FFQAHPFELYOMTK-OAQYLSRUSA-N	0	0	458.628	3.596	50	30		JHEARN
CN(CC(=O)Nc1cc(C2CCCC2)nn1-c1ccccc1)S(=O)(=O)c1ccc(C#N)cc1	ZINC000032909624	556532882	/nfs/dbraw/zinc/53/28/82/556532882.db2.gz	WYANTSRCAOPDDU-UHFFFAOYSA-N	0	0	463.563	3.661	50	30		JHEARN
COc1ccc(-n2c(SCC(=O)NCCC#N)nc3sc4c(c3c2=O)CCCS4)cc1	ZINC000032954476	556569304	/nfs/dbraw/zinc/56/93/04/556569304.db2.gz	IXTOXKFFRVECLJ-UHFFFAOYSA-N	0	0	472.617	3.616	50	30		JHEARN
CC1(C)SC(=S)N(/N=C/c2ccc(O)cc2)[C@H]1N(O)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000008666699	562948891	/nfs/dbraw/zinc/94/88/91/562948891.db2.gz	FOJCZXNHBXQOAU-YODDIOPGSA-N	0	0	461.525	3.996	50	30		JHEARN
COc1cc(/C=C2\CN(C)C/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC	ZINC000013303125	562961912	/nfs/dbraw/zinc/96/19/12/562961912.db2.gz	OGEWTDITEXRGCF-GCBPPVMSSA-N	0	0	469.534	3.720	50	30		JHEARN
Cc1ccc(CNC(N)=NC(=O)c2nc(Cl)c(NCc3ccc(Cl)cc3)nc2N)c(C)c1	ZINC000036413271	563130076	/nfs/dbraw/zinc/13/00/76/563130076.db2.gz	MGLQFHOCPGELNL-UHFFFAOYSA-N	0	0	472.380	3.839	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(O)c(OCC)c2)cc1	ZINC000008440553	569590077	/nfs/dbraw/zinc/59/00/77/569590077.db2.gz	CIIWNVKIAWTUIX-JOCHJYFZSA-N	0	0	453.491	3.580	50	30		JHEARN
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000008440918	569590172	/nfs/dbraw/zinc/59/01/72/569590172.db2.gz	LGPCTSCDOMBRBR-RUZDIDTESA-N	0	0	492.572	3.561	50	30		JHEARN
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1	ZINC000008695048	569593472	/nfs/dbraw/zinc/59/34/72/569593472.db2.gz	ABUKRPSUFMURSK-JOCHJYFZSA-N	0	0	454.954	3.949	50	30		JHEARN
C=CCOC(=O)C1=C(C)Nc2nc(SCC=C)[nH]c(=O)c2[C@H]1c1ccc(OC)c(OC)c1	ZINC000008718086	569596877	/nfs/dbraw/zinc/59/68/77/569596877.db2.gz	XUVDFLUGXKVNCB-SFHVURJKSA-N	0	0	455.536	3.626	50	30		JHEARN
Cc1nn(C)c(C)c1CNC(=NC(=O)c1cccc(Br)c1)Nc1ccc2c(c1)OCCO2	ZINC000032972624	569604371	/nfs/dbraw/zinc/60/43/71/569604371.db2.gz	INZMCUULFIZOGP-UHFFFAOYSA-N	0	0	498.381	3.969	50	30		JHEARN
CCn1nc(C)c(CCNC(=NC(=O)c2cccc(F)c2)Nc2ccc3c(c2)OCCO3)c1C	ZINC000032973462	569604965	/nfs/dbraw/zinc/60/49/65/569604965.db2.gz	XRNSWVCXJYCMHS-UHFFFAOYSA-N	0	0	465.529	3.871	50	30		JHEARN
Cc1nn(C)c(C)c1CCNC(=NC(=O)c1cccc(Cl)c1)Nc1ccc2c(c1)OCCO2	ZINC000032973831	569605166	/nfs/dbraw/zinc/60/51/66/569605166.db2.gz	PRZMAGNSJQORRB-UHFFFAOYSA-N	0	0	467.957	3.902	50	30		JHEARN
Cc1sc(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)c(C#N)c1C	ZINC000032986043	569608697	/nfs/dbraw/zinc/60/86/97/569608697.db2.gz	GEAURXXSFUBBRD-UHFFFAOYSA-N	0	0	480.615	4.000	50	30		JHEARN
C=CCn1c2ncccc2nc(N2CCC(NC(=O)Nc3cccc(Cl)c3C)CC2)c1=O	ZINC000064579444	569620246	/nfs/dbraw/zinc/62/02/46/569620246.db2.gz	BOIXJZPSQZAUGN-UHFFFAOYSA-N	0	0	452.946	3.730	50	30		JHEARN
CC1CCN(C(=O)c2cnn3ccc(C4CCN(S(=O)(=O)c5cccc(C#N)c5)CC4)cc23)CC1	ZINC000064761688	569626250	/nfs/dbraw/zinc/62/62/50/569626250.db2.gz	DVFNAXYFIHLGNE-UHFFFAOYSA-N	0	0	491.617	3.646	50	30		JHEARN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(N(C)C)cc1	ZINC000033787119	569634990	/nfs/dbraw/zinc/63/49/90/569634990.db2.gz	UYSUSEWPZPDVEL-QPJICYPMSA-N	0	0	486.634	3.662	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)c(Br)c1	ZINC000033834206	569635861	/nfs/dbraw/zinc/63/58/61/569635861.db2.gz	OCYUWPJOQXDFNO-BAXPTACRSA-N	0	0	492.366	3.634	50	30		JHEARN
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(OC)c1OC	ZINC000033834289	569635974	/nfs/dbraw/zinc/63/59/74/569635974.db2.gz	SZIDGDDCGRMEME-QWUQOBSTSA-N	0	0	471.550	3.659	50	30		JHEARN
C=CCN1C2=C(C(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2)[C@@H](c2ccccc2Cl)NC1=O	ZINC000034791863	569660473	/nfs/dbraw/zinc/66/04/73/569660473.db2.gz	OTJRVOVLZRFQGU-HSZRJFAPSA-N	0	0	464.953	3.944	50	30		JHEARN
C=CCn1c(SCC(=O)NCc2ccccc2Cl)nc2nc(N(CC)CC)sc2c1=O	ZINC000065320077	569674419	/nfs/dbraw/zinc/67/44/19/569674419.db2.gz	NJTUGMANPRKDJE-UHFFFAOYSA-N	0	0	478.043	3.947	50	30		JHEARN
Cc1cccc(Oc2nc3ccccc3n3c2nn(CC(=O)Nc2ccc(C#N)cc2)c3=O)c1C	ZINC000085644520	569712034	/nfs/dbraw/zinc/71/20/34/569712034.db2.gz	IMUYVVBRFIZUFS-UHFFFAOYSA-N	0	0	464.485	3.964	50	30		JHEARN
CCOc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCCn2ccnc2)cc1	ZINC000085945451	569716634	/nfs/dbraw/zinc/71/66/34/569716634.db2.gz	JFADHMBEUJJOCO-QHCPKHFHSA-N	0	0	461.518	3.959	50	30		JHEARN
COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC	ZINC000095393474	569722934	/nfs/dbraw/zinc/72/29/34/569722934.db2.gz	LKLXWIJYCMRKGV-QHCPKHFHSA-N	0	0	461.518	3.877	50	30		JHEARN
CN(C)C(=O)N1CCN(c2nc(CC#N)nc(C(F)(F)F)c2Cc2cccc(Cl)c2)CC1	ZINC000095541095	569726570	/nfs/dbraw/zinc/72/65/70/569726570.db2.gz	LOTUGVQVFAVYAE-UHFFFAOYSA-N	0	0	466.895	3.609	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccncc2)cc1Cl	ZINC000095948598	569731351	/nfs/dbraw/zinc/73/13/51/569731351.db2.gz	FUSVVWLSYADYAJ-OAQYLSRUSA-N	0	0	466.925	3.999	50	30		JHEARN
COc1ccc(-c2csc(C(C#N)C(=O)CCCC[C@@H]3SC[C@H]4NC(=O)N[C@@H]43)n2)cc1	ZINC000095956296	569731597	/nfs/dbraw/zinc/73/15/97/569731597.db2.gz	SFZWSODSTVTUPT-BEKAIBRUSA-N	0	0	456.593	3.721	50	30		JHEARN
CCOC(=O)[C@](O)(c1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1)C(F)(F)F	ZINC000100228593	569755884	/nfs/dbraw/zinc/75/58/84/569755884.db2.gz	LFBSPNZSMTUBTK-QGZVFWFLSA-N	0	0	457.273	3.947	50	30		JHEARN
COC(=O)C1=C(Nc2ccc(OC)c(OC)c2)SC(=Cc2cc(OC)ccc2OC)C1=O	ZINC000036257573	569758903	/nfs/dbraw/zinc/75/89/03/569758903.db2.gz	ISURSMQDVRRVAT-YBFXNURJSA-N	0	0	457.504	3.875	50	30		JHEARN
COc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2c2cc(C)on2)c1	ZINC000100446430	569761329	/nfs/dbraw/zinc/76/13/29/569761329.db2.gz	HVKBSBDOTRTLKJ-JBCNATCCSA-N	0	0	450.447	3.635	50	30		JHEARN
C#CCOC[C@H](O)CN(CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F	ZINC000036346006	569768765	/nfs/dbraw/zinc/76/87/65/569768765.db2.gz	UIQRRSRSNQOJRM-JOCHJYFZSA-N	0	0	467.541	3.571	50	30		JHEARN
COC(=O)c1ccccc1NC1=CC(=NS(=O)(=O)c2ccc(OC)cc2)c2ccccc2C1=O	ZINC000100822264	569771405	/nfs/dbraw/zinc/77/14/05/569771405.db2.gz	CEQAUAWBHYAZRA-QYQHSDTDSA-N	0	0	476.510	3.852	50	30		JHEARN
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(Cl)ccc3n2C)cc1	ZINC000100837514	569772053	/nfs/dbraw/zinc/77/20/53/569772053.db2.gz	MMQQFZCUDYDHLH-LNVKXUELSA-N	0	0	461.996	3.997	50	30		JHEARN
CCOc1ccc([C@@H]2[C@H](C(=O)OC)C(=O)C(C(=O)OC)[C@H](c3ccc(C#N)cc3)C2(C#N)C#N)cc1	ZINC000100914953	569775647	/nfs/dbraw/zinc/77/56/47/569775647.db2.gz	MAIWVGLDMMNKHL-RJGXRXQPSA-N	0	0	485.496	3.646	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NC[C@@H]3CCCO3)N2[C@H]1c1cccc(C)c1	ZINC000100937613	569776726	/nfs/dbraw/zinc/77/67/26/569776726.db2.gz	TYNRQQBRAXAERY-REWPJTCUSA-N	0	0	467.591	3.984	50	30		JHEARN
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ncc(C(F)(F)F)cc3Cl)CC1)/C(=N\O)C2	ZINC000100947239	569777612	/nfs/dbraw/zinc/77/76/12/569777612.db2.gz	UEXQYFZZCQJFAT-VEUDKXNTSA-N	0	0	494.967	3.862	50	30		JHEARN
CCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)S/C1=N/S(=O)(=O)c1ccc(F)cc1	ZINC000100973724	569778329	/nfs/dbraw/zinc/77/83/29/569778329.db2.gz	PKJHOOLEVXJIIR-CFDZAGTRSA-N	0	0	450.513	3.524	50	30		JHEARN
O=C(Oc1ccccc1CN=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	ZINC000100996194	569778857	/nfs/dbraw/zinc/77/88/57/569778857.db2.gz	MGSRYMCUMWEZBX-NHDPSOOVSA-N	0	0	496.348	3.985	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccnc1)c1ccc(Br)cc1	ZINC000101062548	569780754	/nfs/dbraw/zinc/78/07/54/569780754.db2.gz	RWHPVKPSPACSEH-WOOAAIBNSA-N	0	0	467.323	3.553	50	30		JHEARN
Cc1ccc(S(=O)(=O)OC[C@]23COC[C@]2(COS(=O)(=O)c2ccc(C)cc2)CC=CC3)cc1	ZINC000101143852	569784429	/nfs/dbraw/zinc/78/44/29/569784429.db2.gz	ALBXJQQSNIPUDZ-ZEQRLZLVSA-N	0	0	492.615	3.767	50	30		JHEARN
CCNC(=O)[C@]1(OCc2ccccc2C#N)C[C@H]2OC(C)(C)O[C@H]2[C@H](OCc2ccccc2F)C1	ZINC000037422142	569788715	/nfs/dbraw/zinc/78/87/15/569788715.db2.gz	NVMPYVYKDGURQK-CHQSNSNVSA-N	0	0	482.552	3.988	50	30		JHEARN
C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1	ZINC000101313506	569792262	/nfs/dbraw/zinc/79/22/62/569792262.db2.gz	AMKHLFHRBMPLCB-SBXHHDGASA-N	0	0	473.529	3.969	50	30		JHEARN
CCOc1ccc(N(CCC#N)C(=O)COC(=O)/C=C/c2c(Cl)nc3sccn23)cc1	ZINC000039607821	569811045	/nfs/dbraw/zinc/81/10/45/569811045.db2.gz	MFJPBDONIHJHTI-CMDGGOBGSA-N	0	0	458.927	3.951	50	30		JHEARN
CN1CCC/C1=N/S(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1	ZINC000040139103	569817555	/nfs/dbraw/zinc/81/75/55/569817555.db2.gz	KICBOVXRHAUFKM-FXBPSFAMSA-N	0	0	462.380	3.607	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NC3CC3)N2[C@@H]1c1ccc(OC)c(OC)c1	ZINC000102745210	569819744	/nfs/dbraw/zinc/81/97/44/569819744.db2.gz	GYXVYISPBLDYGS-JOCHJYFZSA-N	0	0	469.563	3.677	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NC3CC3)N2[C@@H]1c1cccc(OC)c1OC	ZINC000102745238	569819763	/nfs/dbraw/zinc/81/97/63/569819763.db2.gz	INXSWOWGAQLXER-OAQYLSRUSA-N	0	0	469.563	3.677	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC3CC3)N2[C@H]1c1ccc(OC)cc1OC	ZINC000102745980	569819867	/nfs/dbraw/zinc/81/98/67/569819867.db2.gz	JZUYUNNULSZMBR-QHCPKHFHSA-N	0	0	483.590	3.924	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)c(OC)c2)cc1C	ZINC000102859392	569824830	/nfs/dbraw/zinc/82/48/30/569824830.db2.gz	VZIXPLCNEUUQRZ-ZHHPLPSFSA-N	0	0	460.486	3.735	50	30		JHEARN
CCCCCCCC(=O)N1CCN(C(=O)[C@H](NC(=O)c2ccc(OC)cc2)[C@@H](C)CC)CC1	ZINC000102992229	569830739	/nfs/dbraw/zinc/83/07/39/569830739.db2.gz	TWVZZQLSHQCAEW-GBXCKJPGSA-N	0	0	459.631	3.871	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3cccs3)C2)[C@@H]1c1cccc(OC)c1	ZINC000103011196	569831641	/nfs/dbraw/zinc/83/16/41/569831641.db2.gz	UHACTSFCGPUNLY-ZLGUVYLKSA-N	0	0	467.543	3.690	50	30		JHEARN
COc1ccccc1NC(=NC(=O)c1cc(OC)c(OC)c(OC)c1)NCc1ccncc1	ZINC000045940220	569840485	/nfs/dbraw/zinc/84/04/85/569840485.db2.gz	VBGSWGDNHYDAQQ-UHFFFAOYSA-N	0	0	450.495	3.514	50	30		JHEARN
COc1ccc(Cl)cc1NC(=NC(=O)c1ccc(C)c(NC(C)=O)c1)NC[C@H]1CCCO1	ZINC000046129885	569844839	/nfs/dbraw/zinc/84/48/39/569844839.db2.gz	MQQPBTGWPFYVEO-GOSISDBHSA-N	0	0	458.946	3.992	50	30		JHEARN
N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)COc2ccc(C(=O)c3ccccc3)cc2)CC1	ZINC000049590258	569849287	/nfs/dbraw/zinc/84/92/87/569849287.db2.gz	MCVRTZMKJPUHGF-RUZDIDTESA-N	0	0	457.505	3.845	50	30		JHEARN
CC1(C)OC(=O)C([C@@H]2C(=O)C(Br)=C[C@@H]2Nc2ccc(OC(F)(F)F)cc2)C(=O)O1	ZINC000135661388	569864407	/nfs/dbraw/zinc/86/44/07/569864407.db2.gz	CWGSFSCTIVESMO-NWDGAFQWSA-N	0	0	478.217	3.923	50	30		JHEARN
CC1(C)OC(=O)C([C@@H]2C(=O)C(Br)=C[C@H]2Nc2ccc(OC(F)(F)F)cc2)C(=O)O1	ZINC000135661309	569864410	/nfs/dbraw/zinc/86/44/10/569864410.db2.gz	CWGSFSCTIVESMO-VXGBXAGGSA-N	0	0	478.217	3.923	50	30		JHEARN
CC(C)c1c(C#N)c(N)nc(SCC(=O)OC2CCN(C(=O)Nc3ccccc3)CC2)c1C#N	ZINC000215749378	569877679	/nfs/dbraw/zinc/87/76/79/569877679.db2.gz	FOENAEKQYBQJEH-UHFFFAOYSA-N	0	0	478.578	3.862	50	30		JHEARN
COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2C[C@H]2CCCO2)cc1OC	ZINC000238900258	570047384	/nfs/dbraw/zinc/04/73/84/570047384.db2.gz	IHDHXQDUWUNWQL-ZCLJVBCSSA-N	0	0	479.529	3.785	50	30		JHEARN
N#C[C@@]1(C(N)=O)[C@@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccc(Cl)cc2)[C@H]1c1cccnc1	ZINC000245256403	570060379	/nfs/dbraw/zinc/06/03/79/570060379.db2.gz	QAEVWXIPTVGIPC-NZCWTCFWSA-N	0	0	454.917	3.981	50	30		JHEARN
CCN1C(=O)/C(=C\c2cc3c(cc2OC)OCO3)SC1=Nc1ccc(N2CCOCC2)cc1	ZINC000245310029	570063094	/nfs/dbraw/zinc/06/30/94/570063094.db2.gz	GTGJYMAQOWKJSJ-GKHGIVLLSA-N	0	0	467.547	3.884	50	30		JHEARN
Ic1ccc(CN=Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1	ZINC000252601953	570085197	/nfs/dbraw/zinc/08/51/97/570085197.db2.gz	FENDPMMHXFTRBG-UHFFFAOYSA-N	0	0	491.381	3.903	50	30		JHEARN
CCCOc1ccc(NC(=O)[C@H]2CC(=O)N(C)C(=Nc3ccc(C(=O)OC)cc3)S2)cc1	ZINC000252616848	570086611	/nfs/dbraw/zinc/08/66/11/570086611.db2.gz	KGVCOLBTJYGJPA-LJQANCHMSA-N	0	0	455.536	3.852	50	30		JHEARN
COc1ccc([C@@H]2O[C@H]2C(=O)c2c(Br)c3c(c(OC)c2OC)OCO3)cc1OC	ZINC000253470540	570099033	/nfs/dbraw/zinc/09/90/33/570099033.db2.gz	CIBNEMZCWYHNPO-YJBOKZPZSA-N	0	0	467.268	3.535	50	30		JHEARN
COc1cc(Br)c(C(=O)[C@H]2O[C@H]2c2cc3c(c(OC)c2OC)OCO3)cc1OC	ZINC000253470907	570099218	/nfs/dbraw/zinc/09/92/18/570099218.db2.gz	IBRWOZCRRUHDGY-PKOBYXMFSA-N	0	0	467.268	3.535	50	30		JHEARN
COC(=O)[C@@H]1CCCN1C(=O)CO/N=C1\C=C2CC[C@@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1	ZINC000253498867	570100737	/nfs/dbraw/zinc/10/07/37/570100737.db2.gz	ADIJLNHTNIIQSP-KNJWEDETSA-N	0	0	472.626	3.847	50	30	biogenic	JHEARN
CCOC(=O)[C@@]1(C(N)=O)O[C@@]12CC[C@@H]1[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C	ZINC000253499485	570100986	/nfs/dbraw/zinc/10/09/86/570100986.db2.gz	IJGRNPPRKDQZNS-AZMWJWKKSA-N	0	0	461.599	3.517	50	30	biogenic	JHEARN
Cc1ccc(C)c(S(=O)(=O)c2c(N)n(N=Cc3ccc(O)c(O)c3)c3nc4ccccc4nc32)c1	ZINC000334158071	570184153	/nfs/dbraw/zinc/18/41/53/570184153.db2.gz	MSVIUKKDFKJVJR-UHFFFAOYSA-N	0	0	487.541	3.692	50	30		JHEARN
Cc1ccc(S(=O)(=O)c2c(N)n(N=Cc3ccc(O)c(O)c3)c3nc4ccccc4nc32)cc1C	ZINC000334158505	570184327	/nfs/dbraw/zinc/18/43/27/570184327.db2.gz	SDMDLDCDLLERQK-UHFFFAOYSA-N	0	0	487.541	3.692	50	30		JHEARN
CCOc1cc(C#N)c(NC(=O)c2ccc(OC)c(S(=O)(=O)NCc3ccco3)c2)cc1OCC	ZINC000001421125	194117757	/nfs/dbraw/zinc/11/77/57/194117757.db2.gz	WZPUZHVDRFUTIR-UHFFFAOYSA-N	0	0	499.545	3.688	50	30		JHEARN
COc1ccc(C)cc1-n1nnnc1SCC(=O)Nc1sc2c(c1C#N)CCCCC2	ZINC000003295585	194270106	/nfs/dbraw/zinc/27/01/06/194270106.db2.gz	WCAIEODWWNGFMW-UHFFFAOYSA-N	0	0	454.581	3.912	50	30		JHEARN
C=CCN(CC(=O)NCCc1ccc(OC)cc1)S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl	ZINC000003424058	194319697	/nfs/dbraw/zinc/31/96/97/194319697.db2.gz	AMWTXNIZADVLFI-UHFFFAOYSA-N	0	0	490.931	3.903	50	30		JHEARN
CCOc1cccc(NC(=O)[C@@H]2CC(=O)N=C(NN=C(C)c3ccc(OC)c(F)c3)S2)c1	ZINC000006631326	194433578	/nfs/dbraw/zinc/43/35/78/194433578.db2.gz	MOPFUDNRILBZDY-JMJNUIHMSA-N	0	0	458.515	3.573	50	30		JHEARN
C=CCn1c(CCCN2C(=O)c3cccc4cccc(c43)C2=O)nnc1SCC(=O)OCC	ZINC000008432993	194446104	/nfs/dbraw/zinc/44/61/04/194446104.db2.gz	MIZZWRMIRJSRRY-UHFFFAOYSA-N	0	0	464.547	3.501	50	30		JHEARN
C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1S[C@H](C)C(=O)Nc1nc(C)c(C)s1	ZINC000009095904	194527493	/nfs/dbraw/zinc/52/74/93/194527493.db2.gz	SUTMCSQEGHDMNZ-MRXNPFEDSA-N	0	0	470.624	3.895	50	30		JHEARN
N#Cc1c(N)n(-c2ccc(Br)cc2)c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3nc12	ZINC000009145003	194566499	/nfs/dbraw/zinc/56/64/99/194566499.db2.gz	ZPJDRPGBWCOTOF-UHFFFAOYSA-N	0	0	454.200	3.606	50	30		JHEARN
CCCCCn1c2nc3ccccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccc(C)c([N+](=O)[O-])c1	ZINC000009222946	194608559	/nfs/dbraw/zinc/60/85/59/194608559.db2.gz	MJXGZDBNTSBZFV-XAYXJRQQSA-N	0	0	470.489	3.669	50	30		JHEARN
C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3cc(Cl)ccc3C#N)cc2)C1	ZINC000009664328	194862044	/nfs/dbraw/zinc/86/20/44/194862044.db2.gz	DSEMXHQZOZUQJN-HZPDHXFCSA-N	0	0	489.981	3.674	50	30		JHEARN
Cc1c(C)n(Cc2ccco2)c(NC(=O)COC(=O)[C@]23CCC(=O)N2c2ccccc2S3)c1C#N	ZINC000009882330	195010184	/nfs/dbraw/zinc/01/01/84/195010184.db2.gz	NXJDBSHTLXKQSN-RUZDIDTESA-N	0	0	490.541	3.729	50	30		JHEARN
C=CCCN(C(=O)CN1C(=O)c2ccccc2C1=O)C1(C(=O)Nc2ccc(F)cc2)CCCC1	ZINC000012625522	195059431	/nfs/dbraw/zinc/05/94/31/195059431.db2.gz	QNJVKNGUMHVTNW-UHFFFAOYSA-N	0	0	463.509	3.778	50	30		JHEARN
O=S(=O)(N=C1CCCN1)c1cccc(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1	ZINC000012640362	195070304	/nfs/dbraw/zinc/07/03/04/195070304.db2.gz	JVMPGQYWQLUSMW-UHFFFAOYSA-N	0	0	481.905	3.630	50	30		JHEARN
C=CCn1c(SCCOc2ccc(S(=O)(=O)N(C)C)cc2)nnc1C1CCCCC1	ZINC000012733066	195099359	/nfs/dbraw/zinc/09/93/59/195099359.db2.gz	SUHXJSFRTQPUOD-UHFFFAOYSA-N	0	0	450.630	3.933	50	30		JHEARN
C[C@@H](Sc1nc(N)c(C(=O)Nc2ccccc2)cc1C#N)C(=O)Nc1ccc2c(c1)OCO2	ZINC000012771516	195117940	/nfs/dbraw/zinc/11/79/40/195117940.db2.gz	AIQZYXFDRCAEDR-CYBMUJFWSA-N	0	0	461.503	3.636	50	30		JHEARN
COc1ccc(CCC2CCN(C(=O)C3CCN(S(=O)(=O)c4ccccc4C#N)CC3)CC2)cc1	ZINC000012792923	195133490	/nfs/dbraw/zinc/13/34/90/195133490.db2.gz	CZQSDKMTCNUSPS-UHFFFAOYSA-N	0	0	495.645	3.839	50	30		JHEARN
Cc1c(C#N)c(=O)n(C)c(N2CCCC2)c1/C=C1/SC(=S)N(Cc2ccc(F)cc2)C1=O	ZINC000012899595	195176785	/nfs/dbraw/zinc/17/67/85/195176785.db2.gz	RMPAWNKLVMAPQV-YBFXNURJSA-N	0	0	468.579	3.706	50	30		JHEARN
Cc1cc(C)n(CC(=O)Nc2ccc(C(=O)NCc3ccccc3C(F)(F)F)cc2)c(=O)c1C#N	ZINC000021354668	195297188	/nfs/dbraw/zinc/29/71/88/195297188.db2.gz	STSQFFHFFMOIAP-UHFFFAOYSA-N	0	0	482.462	3.924	50	30		JHEARN
N#Cc1ccc(S(=O)(=O)Nc2cccc(-c3nnc(Cc4ccc5c(c4)OCO5)o3)c2)cc1	ZINC000021358857	195298491	/nfs/dbraw/zinc/29/84/91/195298491.db2.gz	OIVICTSUSVEQAO-UHFFFAOYSA-N	0	0	460.471	3.729	50	30		JHEARN
CCS(=O)(=O)c1ccc2oc(-c3ccccc3OS(=O)(=O)c3ccccc3C#N)nc2c1	ZINC000096279089	130022108	/nfs/dbraw/zinc/02/21/08/130022108.db2.gz	RGMFSMPCDGJZQF-UHFFFAOYSA-N	0	0	468.512	3.928	50	30		JHEARN
CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1	ZINC000096286705	130029735	/nfs/dbraw/zinc/02/97/35/130029735.db2.gz	FBZXTCSDQCEXNH-GWAYXRLQSA-N	0	0	483.659	3.767	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OC)c(OC)c2)cc1	ZINC000096471178	130095941	/nfs/dbraw/zinc/09/59/41/130095941.db2.gz	OXHANPYPJHOQCB-QHCPKHFHSA-N	0	0	477.517	3.578	50	30		JHEARN
CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000102374212	130124559	/nfs/dbraw/zinc/12/45/59/130124559.db2.gz	OOVOVGTWBHLTMK-SBXHHDGASA-N	0	0	482.552	3.757	50	30		JHEARN
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)cc1	ZINC000102489428	130143279	/nfs/dbraw/zinc/14/32/79/130143279.db2.gz	UGKSENZOLHRGSP-SBXHHDGASA-N	0	0	464.562	3.619	50	30		JHEARN
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2OC)nc1C	ZINC000102696632	130243261	/nfs/dbraw/zinc/24/32/61/130243261.db2.gz	GVWANAFIIUZKGB-GHNGSUTGSA-N	0	0	464.499	3.873	50	30		JHEARN
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1	ZINC000102698316	130244944	/nfs/dbraw/zinc/24/49/44/130244944.db2.gz	PJQWCRHTGAPTSB-AYWGPLOBSA-N	0	0	461.518	3.802	50	30		JHEARN
COc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1OC	ZINC000102723566	130268523	/nfs/dbraw/zinc/26/85/23/130268523.db2.gz	NULSFNAWPCEPPB-HOGKFDNTSA-N	0	0	461.518	3.721	50	30		JHEARN
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccccc3F)ccc2O1	ZINC000102735352	130280014	/nfs/dbraw/zinc/28/00/14/130280014.db2.gz	MZUQLKHCLIAKBC-KZVIGXRYSA-N	0	0	461.493	3.858	50	30		JHEARN
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)cc1C	ZINC000102877774	130351818	/nfs/dbraw/zinc/35/18/18/130351818.db2.gz	SLDKLRYNNZBJRT-NPJIAGGLSA-N	0	0	493.604	3.713	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(OC)c(OC)c1	ZINC000102885709	130366700	/nfs/dbraw/zinc/36/67/00/130366700.db2.gz	WZURLZOFYFTPRL-ZHHPLPSFSA-N	0	0	469.534	3.949	50	30		JHEARN
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(O)c(OC)c2)cc1	ZINC000102890470	130371617	/nfs/dbraw/zinc/37/16/17/130371617.db2.gz	VIDHHXUOEGIZKC-AYWGPLOBSA-N	0	0	468.550	3.563	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(OCCC(C)C)c1	ZINC000102892894	130375265	/nfs/dbraw/zinc/37/52/65/130375265.db2.gz	PGMBKXCCKAWTLP-SBXHHDGASA-N	0	0	481.545	3.951	50	30		JHEARN
N#C[C@@]1(C(N)=O)[C@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccc(Cl)cc2)[C@H]1c1cccnc1	ZINC000103029655	130461320	/nfs/dbraw/zinc/46/13/20/130461320.db2.gz	QAEVWXIPTVGIPC-ICLZECGLSA-N	0	0	454.917	3.981	50	30		JHEARN
C#CCOC[C@@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1)C1CC1	ZINC000036303880	518303359	/nfs/dbraw/zinc/30/33/59/518303359.db2.gz	COIOIUFLWGBSCY-QHCPKHFHSA-N	0	0	461.562	3.957	50	30		JHEARN
C#CCOc1ccc(Cl)cc1C(=O)N1CCN(C(=O)c2cc(Cl)ccc2OCC#C)CC1	ZINC000003106234	518326048	/nfs/dbraw/zinc/32/60/48/518326048.db2.gz	NISBWKLOIGIBNF-UHFFFAOYSA-N	0	0	471.340	3.616	50	30		JHEARN
C=CCN(C(=O)/C=C/c1ccc(OC)c(S(=O)(=O)N(C)C)c1)c1nc2c(s1)CCCC2	ZINC000009986938	518728839	/nfs/dbraw/zinc/72/88/39/518728839.db2.gz	ASLRZENXCSMLNK-ACCUITESSA-N	0	0	461.609	3.513	50	30		JHEARN
C=CCN(CC(=O)N1CCCN(c2ccc(-c3cccc(OC)c3)nn2)CC1)C(=O)c1ccc(C)cc1	ZINC000036071575	518747576	/nfs/dbraw/zinc/74/75/76/518747576.db2.gz	ZWFNVHMPSMVLLG-UHFFFAOYSA-N	0	0	499.615	3.828	50	30		JHEARN
C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)c(C)c1)C(=O)COC	ZINC000036116385	518749130	/nfs/dbraw/zinc/74/91/30/518749130.db2.gz	RVJMODGZXGBDCS-FQEVSTJZSA-N	0	0	462.999	3.876	50	30		JHEARN
C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(OC)cc1)C[C@@H](O)COC(C)C	ZINC000036310073	518751324	/nfs/dbraw/zinc/75/13/24/518751324.db2.gz	MKTUHGNWRPQFPJ-YKSBVNFPSA-N	0	0	488.650	3.535	50	30		JHEARN
C=CCN(CC=C)C(=O)[C@H]1CCCN(c2cccc3c2C(=O)N(CCc2cccc(OC)c2)C3=O)C1	ZINC000012244054	518766550	/nfs/dbraw/zinc/76/65/50/518766550.db2.gz	PYBHVUBCMIHCHL-QFIPXVFZSA-N	0	0	487.600	3.951	50	30		JHEARN
C=CCN(Cc1cnc(S(=O)(=O)Cc2cccc(Cl)c2)n1C(C)C)C(=S)NCC	ZINC000036042908	518794116	/nfs/dbraw/zinc/79/41/16/518794116.db2.gz	JOLQGAJMZDYEDN-UHFFFAOYSA-N	0	0	455.049	3.974	50	30		JHEARN
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)O[C@H]2CCOC2=O)c1	ZINC000003498028	518811226	/nfs/dbraw/zinc/81/12/26/518811226.db2.gz	VEUWXTBDPVJPKV-SFHVURJKSA-N	0	0	470.330	3.847	50	30		JHEARN
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C(=O)OCC)cc2)S/C1=N\c1cccc(O)c1	ZINC000016248097	518842605	/nfs/dbraw/zinc/84/26/05/518842605.db2.gz	XFHPSJOWUXKOLF-APPAOHSRSA-N	0	0	453.520	3.715	50	30		JHEARN
C=CCN1C2=C(C(=O)N([C@H](C(=O)NCC(C)C)c3ccccc3)C2)[C@H](c2cccc(F)c2)NC1=O	ZINC000035968660	518857830	/nfs/dbraw/zinc/85/78/30/518857830.db2.gz	RXCJLCSBMKOIHN-ZEQRLZLVSA-N	0	0	476.552	3.688	50	30		JHEARN
C=CCN1c2ccc(NS(=O)(=O)c3ccc(NC(=O)CC)cc3)cc2OCC(C)(C)C1=O	ZINC000009167134	518876206	/nfs/dbraw/zinc/87/62/06/518876206.db2.gz	NORQKZRCUNWXDR-UHFFFAOYSA-N	0	0	457.552	3.774	50	30		JHEARN
C=CCNC(=O)[C@H](NC(=O)c1ccccc1)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1	ZINC000036212668	518928149	/nfs/dbraw/zinc/92/81/49/518928149.db2.gz	DJPVBLIBWXQINK-OAQYLSRUSA-N	0	0	473.495	3.658	50	30		JHEARN
C=CCNC(=O)c1cn(C2CCCC2)cc(C(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)c1=O	ZINC000015007406	518943704	/nfs/dbraw/zinc/94/37/04/518943704.db2.gz	KPBKGLJORBQZNU-UHFFFAOYSA-N	0	0	473.577	3.775	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@H]1c1ccc(OC)cc1	ZINC000016699962	518971409	/nfs/dbraw/zinc/97/14/09/518971409.db2.gz	JHSFBTFTNQFKGP-FGGAIWKESA-N	0	0	480.973	3.626	50	30		JHEARN
C=CCOC[C@@H](O)CN(CC=C)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)cc1	ZINC000036309289	518981064	/nfs/dbraw/zinc/98/10/64/518981064.db2.gz	OBAOACMVZYTKHV-REWPJTCUSA-N	0	0	491.053	3.958	50	30		JHEARN
C=CCOC[C@@H](O)CN(CCCOC)Cc1nc(=O)c2c(-c3cccc(Cl)c3)csc2[nH]1	ZINC000036207938	518983059	/nfs/dbraw/zinc/98/30/59/518983059.db2.gz	WKERPSXLIXMWOW-SFHVURJKSA-N	0	0	478.014	3.707	50	30		JHEARN
C=CCOC[C@@H](O)CN(CC=C)CC(=O)N1CCc2sccc2[C@H]1COc1cccc(C)c1	ZINC000036309026	518983445	/nfs/dbraw/zinc/98/34/45/518983445.db2.gz	HOYDYUQCQOSOHD-XUZZJYLKSA-N	0	0	470.635	3.613	50	30		JHEARN
C=CCO[C@H]1[C@H](NC(=O)COC)c2ccccc2C12CCN(C(=O)c1cc3cc(F)ccc3[nH]1)CC2	ZINC000012281545	519000100	/nfs/dbraw/zinc/00/01/00/519000100.db2.gz	IWWNWONJPUURKD-FTJBHMTQSA-N	0	0	491.563	3.870	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2F)cc1C	ZINC000009994051	519018088	/nfs/dbraw/zinc/01/80/88/519018088.db2.gz	NAVDRRYNGXCRMG-RUZDIDTESA-N	0	0	494.563	4.000	50	30		JHEARN
C=CCOc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1	ZINC000064985418	519039688	/nfs/dbraw/zinc/03/96/88/519039688.db2.gz	CCRBNPTWVKYHEP-QHCPKHFHSA-N	0	0	450.516	3.846	50	30		JHEARN
C=CCOc1ccc([C@@H]2SCC(=O)Nc3c2c(C)nn3-c2nc(C)cc(C)n2)cc1OC	ZINC000021523776	519044498	/nfs/dbraw/zinc/04/44/98/519044498.db2.gz	IUZIHUPSMGXNPE-NRFANRHFSA-N	0	0	451.552	3.936	50	30		JHEARN
CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000020437080	519049548	/nfs/dbraw/zinc/04/95/48/519049548.db2.gz	OOQZNITXPHJXLT-QHCPKHFHSA-N	0	0	463.578	3.680	50	30		JHEARN
C=CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCN2CCOCC2)cc1	ZINC000020308897	519050080	/nfs/dbraw/zinc/05/00/80/519050080.db2.gz	UXFUIMAEMZHULR-DEOSSOPVSA-N	0	0	460.530	3.544	50	30		JHEARN
C=CCOc1ccccc1CN(C(=O)CN1C(=O)COc2ccccc21)c1ccc2c(c1)OCO2	ZINC000009671944	519067353	/nfs/dbraw/zinc/06/73/53/519067353.db2.gz	ZWSSUTPJDQZXLY-UHFFFAOYSA-N	0	0	472.497	3.939	50	30		JHEARN
C=CCc1cccc([C@H]2OCC(C)(C)n3c(-c4ccccc4)c4c(c32)n(C)c(=O)n(C)c4=O)c1O	ZINC000021176178	519143492	/nfs/dbraw/zinc/14/34/92/519143492.db2.gz	HBNLWWBYWSTCJD-RUZDIDTESA-N	0	0	471.557	3.995	50	30		JHEARN
C=CCn1c(=O)c(=O)n(Cc2ccc(C(=O)NCc3cccc(Cl)c3)cc2)c2ccccc21	ZINC000033272712	519151887	/nfs/dbraw/zinc/15/18/87/519151887.db2.gz	DYDWTRLGQDBXJA-UHFFFAOYSA-N	0	0	459.933	3.981	50	30		JHEARN
C=CCn1c(COc2ccccc2F)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2	ZINC000009396706	519191005	/nfs/dbraw/zinc/19/10/05/519191005.db2.gz	YIYNTTDNWLLPEZ-UHFFFAOYSA-N	0	0	456.499	3.684	50	30		JHEARN
C=CCn1c(SCC(=O)N(CC(=O)OCC)c2ccc(F)cc2)nnc1-c1ccc([N+](=O)[O-])cc1	ZINC000009634984	519199520	/nfs/dbraw/zinc/19/95/20/519199520.db2.gz	QOBQLMOVBQOWKB-UHFFFAOYSA-N	0	0	499.524	3.867	50	30		JHEARN
C=CCn1c(SCC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)nnc1C1CCCCC1	ZINC000009168018	519200878	/nfs/dbraw/zinc/20/08/78/519200878.db2.gz	CINNBBDVYCRYMI-HXUWFJFHSA-N	0	0	474.652	3.824	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2OC)nnc1C1CCCCC1	ZINC000013137456	519214741	/nfs/dbraw/zinc/21/47/41/519214741.db2.gz	JRWJQMMHYSHFBM-UHFFFAOYSA-N	0	0	493.655	3.502	50	30		JHEARN
C=CCn1c(SCc2nc(-c3cc(OC)cc(OC)c3)no2)nc2cc3c(cc2c1=O)OCO3	ZINC000033279718	519246932	/nfs/dbraw/zinc/24/69/32/519246932.db2.gz	WIPRVJBVIAAVFK-UHFFFAOYSA-N	0	0	480.502	3.671	50	30		JHEARN
C=CCn1c(SCc2nc3cc(C(=O)OC)ccc3c(=O)[nH]2)nc2sc(CC)cc2c1=O	ZINC000012514859	519247491	/nfs/dbraw/zinc/24/74/91/519247491.db2.gz	HKQJIGWKJAKGMB-UHFFFAOYSA-N	0	0	468.560	3.522	50	30		JHEARN
C=CCn1c2ccccc2n(Cc2ccc(C(=O)NCc3ccc(OCC)cc3)cc2)c(=O)c1=O	ZINC000033272786	519266054	/nfs/dbraw/zinc/26/60/54/519266054.db2.gz	JABCTTPVIZGGOT-UHFFFAOYSA-N	0	0	469.541	3.726	50	30		JHEARN
C=CCn1cc(C(=O)N[C@H]2CCCC[C@H]2C)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21	ZINC000009731206	519275042	/nfs/dbraw/zinc/27/50/42/519275042.db2.gz	WABNZVYSNPGXHO-UTKZUKDTSA-N	0	0	459.612	3.527	50	30		JHEARN
C=CCn1cc(C(=O)NCc2cccs2)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21	ZINC000009731301	519275948	/nfs/dbraw/zinc/27/59/48/519275948.db2.gz	ZLNJXNMANJGTEI-UHFFFAOYSA-N	0	0	485.631	3.744	50	30		JHEARN
CC#CCN1C(=O)N[C@@](CCCc2ccccc2)(C2CCN(C(=O)C=Cc3ccccn3)CC2)C1=O	ZINC000011782701	519337787	/nfs/dbraw/zinc/33/77/87/519337787.db2.gz	CCTSULWRYLXPMR-IZEFHHPKSA-N	0	0	484.600	3.670	50	30		JHEARN
CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(C(=O)CCOc3ccccc3)CC2)C1=O	ZINC000011882500	519342344	/nfs/dbraw/zinc/34/23/44/519342344.db2.gz	IBPRLDCGGRQAAY-GDLZYMKVSA-N	0	0	487.600	3.641	50	30		JHEARN
CC(=O)NCc1ccc(C(=O)NC(=NCc2ccccn2)Nc2ccc(Br)cc2)cc1	ZINC000015828042	519675853	/nfs/dbraw/zinc/67/58/53/519675853.db2.gz	DXUABZMILCTHOP-UHFFFAOYSA-N	0	0	480.366	3.688	50	30		JHEARN
CC(=O)NCc1ccc(C(=O)N/C(=N/c2cccc(Br)c2)NCc2cccnc2)cc1	ZINC000015828103	519676011	/nfs/dbraw/zinc/67/60/11/519676011.db2.gz	DRZLYFZVQCHFBS-UHFFFAOYSA-N	0	0	480.366	3.688	50	30		JHEARN
CCCC(=O)N1CCN(c2oc(-c3ccc(COc4ccc(OC)cc4)o3)nc2C#N)CC1	ZINC000033011678	519869297	/nfs/dbraw/zinc/86/92/97/519869297.db2.gz	ZTTXXVZSBHKJKO-UHFFFAOYSA-N	0	0	450.495	3.843	50	30		JHEARN
CCN(C(=O)COC(=O)/C=C\c1ccc(OCC#N)c(OC)c1)c1nc2ccccc2s1	ZINC000033499312	519916346	/nfs/dbraw/zinc/91/63/46/519916346.db2.gz	ZHVSBBICAJEDMQ-LUAWRHEFSA-N	0	0	451.504	3.817	50	30		JHEARN
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000033834301	520211542	/nfs/dbraw/zinc/21/15/42/520211542.db2.gz	QELDAYDXUHGIPF-JPJOULJCSA-N	0	0	476.913	3.814	50	30		JHEARN
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2F)c(C)c1	ZINC000009994277	520328887	/nfs/dbraw/zinc/32/88/87/520328887.db2.gz	GLFFEYJQAIRBNJ-XMMPIXPASA-N	0	0	482.552	3.833	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](c3ccccc3OC)C2)[C@@H]1c1cccnc1	ZINC000008415653	520501273	/nfs/dbraw/zinc/50/12/73/520501273.db2.gz	JRXLKXBAEPJUQH-IEXUWNMDSA-N	0	0	490.556	3.804	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3cccc(OC)c3)C2)[C@@H]1c1ccccn1	ZINC000008416289	520504557	/nfs/dbraw/zinc/50/45/57/520504557.db2.gz	WBDABIIUOARSBV-CTUHWIOQSA-N	0	0	490.556	3.804	50	30		JHEARN
CCOC(=O)C1=C(Nc2ccc(OC)c(OC)c2)SC(=Cc2ccc(OC)c(O)c2)C1=O	ZINC000036301298	520532972	/nfs/dbraw/zinc/53/29/72/520532972.db2.gz	JIZUJMVQXHMAIK-YBFXNURJSA-N	0	0	457.504	3.962	50	30		JHEARN
CCOc1cc(C#N)ccc1O[C@@H]1C(=O)N(C2CCN(C(=O)c3ccco3)CC2)[C@@H]1c1cscn1	ZINC000040157712	520653226	/nfs/dbraw/zinc/65/32/26/520653226.db2.gz	BPFCOLIGZGSBRE-PKTZIBPZSA-N	0	0	492.557	3.642	50	30		JHEARN
CCOC(=O)COc1ccc2c(c1)/C(=N/NC(=S)Nc1ccc(OC)cc1)CC(C)(C)O2	ZINC000020685224	520805888	/nfs/dbraw/zinc/80/58/88/520805888.db2.gz	XONPPAKBKAPPEP-NCELDCMTSA-N	0	0	457.552	3.889	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(O)c(OCC)c2)cc1	ZINC000016732882	520877904	/nfs/dbraw/zinc/87/79/04/520877904.db2.gz	MYXDXYSQCUVFQP-WMZHIEFXSA-N	0	0	467.518	3.947	50	30		JHEARN
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)NC(=O)C[C@H]2c1cc(OC)ccc1OC	ZINC000012412954	521089746	/nfs/dbraw/zinc/08/97/46/521089746.db2.gz	AJYKHPDOGBUQEZ-WCJKSRRJSA-N	0	0	455.532	3.559	50	30		JHEARN
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCOC)cc1OC	ZINC000009272625	521267709	/nfs/dbraw/zinc/26/77/09/521267709.db2.gz	IJTASIIXOYQBDR-QFIPXVFZSA-N	0	0	455.507	3.636	50	30		JHEARN
CCOC(=O)[C@H]1CCCN(CCOc2ccc3c(c2)O/C(=C\c2ccc(OC)cc2)C3=O)C1	ZINC000011865139	521297289	/nfs/dbraw/zinc/29/72/89/521297289.db2.gz	NDZNKTHCJRJZMB-OQLNFPPLSA-N	0	0	451.519	3.965	50	30		JHEARN
CCOc1cccc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)c1	ZINC000009672772	521415305	/nfs/dbraw/zinc/41/53/05/521415305.db2.gz	OUUXMPZGTPJTOU-UPKQVVFYSA-N	0	0	487.618	3.995	50	30		JHEARN
CCN1C(=O)[C@H](CC(=O)Nc2ccc(I)cc2)S/C1=N\C1CCCC1	ZINC000009763654	521532527	/nfs/dbraw/zinc/53/25/27/521532527.db2.gz	GEISUQPZMGOCAK-BAOKRACBSA-N	0	0	471.364	3.882	50	30		JHEARN
CCOc1ccccc1[C@@H]1C(C(=O)OCCSCC)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@@H](C)C2	ZINC000009672962	521579155	/nfs/dbraw/zinc/57/91/55/521579155.db2.gz	BEBQZTNQSLLUQZ-GJULWVSJSA-N	0	0	487.618	3.995	50	30		JHEARN
COC(=O)c1cc(N2C(=O)[C@H]3[C@@H](C2=O)C2(C=O)c4ccccc4C3c3ccccc32)ccc1Cl	ZINC000000653679	521876073	/nfs/dbraw/zinc/87/60/73/521876073.db2.gz	NTWLZRJKFNFNJM-FPAXGFGJSA-N	0	0	471.896	3.876	50	30		JHEARN
COc1cc(CN=Nc2nc(Nc3cc(C)ccc3C)nc(N3CCOCC3)n2)cc(OC)c1OC	ZINC000006244704	521996915	/nfs/dbraw/zinc/99/69/15/521996915.db2.gz	XYTWMXBZFULAMJ-CVKSISIWSA-N	0	0	493.568	3.540	50	30		JHEARN
COc1cc(/C=N/n2cnnc2)cc(I)c1OCCOc1ccc(C)c(C)c1	ZINC000012345678	522004094	/nfs/dbraw/zinc/00/40/94/522004094.db2.gz	XMGDBPQHZXKCQW-BHGWPJFGSA-N	0	0	492.317	3.848	50	30		JHEARN
COc1cc(Br)c(/C=C\C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1OC	ZINC000033474346	522021503	/nfs/dbraw/zinc/02/15/03/522021503.db2.gz	DJRMLKTXGSUOCD-YFHOEESVSA-N	0	0	454.342	3.613	50	30		JHEARN
COCCn1c(SCC(=O)Nc2ccc(C#N)cc2)nc2c(-c3ccccc3)cn(C)c2c1=O	ZINC000033114533	522073449	/nfs/dbraw/zinc/07/34/49/522073449.db2.gz	XLZAICGWNZGYNU-UHFFFAOYSA-N	0	0	473.558	3.651	50	30		JHEARN
COc1cc(C(=O)NC2=N/C(=C(/C(C)=O)C(=O)OC(C)(C)C)c3ccccc32)cc(OC)c1OC	ZINC000001889233	522100899	/nfs/dbraw/zinc/10/08/99/522100899.db2.gz	RIFZVPMAJZXMDZ-MRCUWXFGSA-N	0	0	480.517	3.544	50	30		JHEARN
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccncc2)cc1	ZINC000015837074	522170872	/nfs/dbraw/zinc/17/08/72/522170872.db2.gz	BQVOOZGVXSZEQJ-FYSMJZIKSA-N	0	0	484.508	3.970	50	30		JHEARN
CNc1ccc(C(=O)c2ccccc2C(=O)O[C@H](C)C(=O)NC2(C#N)CCCCC2)cc1[N+](=O)[O-]	ZINC000009469789	522602628	/nfs/dbraw/zinc/60/26/28/522602628.db2.gz	CQEOWYIVROFYGO-MRXNPFEDSA-N	0	0	478.505	3.755	50	30		JHEARN
COc1cc(NC(=NC(=O)c2ccc(F)cc2)NCCc2c(C)nn(C)c2C)cc(OC)c1	ZINC000032973826	522629214	/nfs/dbraw/zinc/62/92/14/522629214.db2.gz	ZANFUHIVTJRLQQ-UHFFFAOYSA-N	0	0	453.518	3.634	50	30		JHEARN
COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@@H](c2ccc(Br)cc2)N2NN=NC2=N1	ZINC000000626124	522864358	/nfs/dbraw/zinc/86/43/58/522864358.db2.gz	BCUQXASZCUQCKT-QGZVFWFLSA-N	0	0	454.284	3.666	50	30		JHEARN
COc1cc2c(cc1OC)C(=CC(=O)c1ccc(Cl)c(S(=O)(=O)N3CCCC3)c1)NCC2	ZINC000009129548	523018985	/nfs/dbraw/zinc/01/89/85/523018985.db2.gz	TWMJDONFVXEMLK-RGEXLXHISA-N	0	0	476.982	3.511	50	30		JHEARN
COc1ccc(-c2nnc(SCc3nc4ccccc4c(=O)n3CC#N)n2C[C@H]2CCCO2)cc1	ZINC000009336388	523264911	/nfs/dbraw/zinc/26/49/11/523264911.db2.gz	PJEYVKWKFMUOGD-LJQANCHMSA-N	0	0	488.573	3.658	50	30		JHEARN
COc1ccc(Br)cc1CN=Nc1nc(Nc2ccc(C)cc2)nc(N2CCOCC2)n1	ZINC000015133346	523492359	/nfs/dbraw/zinc/49/23/59/523492359.db2.gz	MYOWQXMFELNQDP-ZVHZXABRSA-N	0	0	498.385	3.977	50	30		JHEARN
CCn1nnc2cc(C(=O)OCC(=O)Nc3c(C#N)c(C)c(C)n3Cc3ccc(F)cc3)ccc21	ZINC000016664890	523762563	/nfs/dbraw/zinc/76/25/63/523762563.db2.gz	ZUHTYQAKYADASX-UHFFFAOYSA-N	0	0	474.496	3.724	50	30		JHEARN
COc1ccc(C2=NN(C(=O)CN3CCN(Cc4ccc(C#N)cc4)CC3)[C@H](c3ccco3)C2)cc1	ZINC000022798992	523877434	/nfs/dbraw/zinc/87/74/34/523877434.db2.gz	BIOGAYKFROJQTH-SANMLTNESA-N	0	0	483.572	3.655	50	30		JHEARN
CN(C(=O)c1ccccn1)[C@H](Cc1ccccc1)C1CCN(C(=O)C2=CC(=O)CC(C)(C)O2)CC1	ZINC000012332691	523950137	/nfs/dbraw/zinc/95/01/37/523950137.db2.gz	MKPTVKYVNYPKAZ-XMMPIXPASA-N	0	0	475.589	3.655	50	30		JHEARN
COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	ZINC000002055417	523968970	/nfs/dbraw/zinc/96/89/70/523968970.db2.gz	KIVAHOZXYXRDFW-OAQYLSRUSA-N	0	0	459.539	3.506	50	30		JHEARN
CN(C)/C=N/C(=O)c1ncc(C(F)(F)F)cc1S(=O)(=O)/C(=C/N(C)C)c1ccc(Cl)cc1	ZINC000029763538	523969088	/nfs/dbraw/zinc/96/90/88/523969088.db2.gz	WYHVTEFIORTCRH-PZIQFQRPSA-N	0	0	488.919	3.818	50	30		JHEARN
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc2c(c1)OCO2	ZINC000002923296	523969836	/nfs/dbraw/zinc/96/98/36/523969836.db2.gz	YGKLFQGNMZGNPV-BCHFMIIMSA-N	0	0	491.540	3.975	50	30		JHEARN
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)c(OC)c1	ZINC000033743114	524007916	/nfs/dbraw/zinc/00/79/16/524007916.db2.gz	YXKPYDKWPRTDEF-DWXWKNJNSA-N	0	0	471.550	3.659	50	30		JHEARN
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1coc2ccccc2c1=O	ZINC000034688246	524008441	/nfs/dbraw/zinc/00/84/41/524008441.db2.gz	VCPCJKKYEPENLL-DWXWKNJNSA-N	0	0	479.529	3.748	50	30		JHEARN
COc1cccc([C@@H]2C(C(=O)c3ccc(OC(C)C)c(F)c3)=C(O)C(=O)N2CCN2CCOCC2)c1	ZINC000009110497	524111941	/nfs/dbraw/zinc/11/19/41/524111941.db2.gz	LOCRGLFLEYZWRZ-XMMPIXPASA-N	0	0	498.551	3.532	50	30		JHEARN
Cc1cc(C)cc(NC(=O)/C(C#N)=c2/s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2-c2ccccc2)c1	ZINC000013806836	524415291	/nfs/dbraw/zinc/41/52/91/524415291.db2.gz	LADIRNFJKHLZQT-AATFJMSOSA-N	0	0	496.548	3.566	50	30		JHEARN
Cc1cc(C)cc(Oc2nc3ccccc3n3c2nn(CC(=O)Nc2ccc(C#N)cc2)c3=O)c1	ZINC000035425356	524457920	/nfs/dbraw/zinc/45/79/20/524457920.db2.gz	FJLJKWKGGXEYJQ-UHFFFAOYSA-N	0	0	464.485	3.964	50	30		JHEARN
COc1ccccc1CNC(=O)c1cccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)c1	ZINC000015739300	524483159	/nfs/dbraw/zinc/48/31/59/524483159.db2.gz	FPALTJMAVDKILN-UHFFFAOYSA-N	0	0	470.554	3.952	50	30		JHEARN
COc1ccccc1N(CCC#N)C(=O)COC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1	ZINC000008824823	524529507	/nfs/dbraw/zinc/52/95/07/524529507.db2.gz	ZBPUAVXISDCPDX-UHFFFAOYSA-N	0	0	483.480	3.599	50	30		JHEARN
C[C@@H]1CCc2c(sc3nc(SCC(=O)NCCC#N)n(-c4ccccc4F)c(=O)c23)C1	ZINC000009481926	524726520	/nfs/dbraw/zinc/72/65/20/524726520.db2.gz	IOSOUVIGAIRNNY-CYBMUJFWSA-N	0	0	456.568	3.833	50	30		JHEARN
C[C@H](NC(=O)/C(C#N)=c1/s/c(=C/C=C/c2ccccc2)c(=O)n1-c1ccccc1)c1ccccc1	ZINC000013810641	524872663	/nfs/dbraw/zinc/87/26/63/524872663.db2.gz	QXPNXQDMDAUDLO-GXTDRQKGSA-N	0	0	477.589	3.945	50	30		JHEARN
COc1ccc(S(=O)(=O)N/N=C\c2ccc(OC)c(COc3ccc(C)cc3[N+](=O)[O-])c2)cc1	ZINC000030860486	525018546	/nfs/dbraw/zinc/01/85/46/525018546.db2.gz	DYHFAXLRWJHHNW-OYKKKHCWSA-N	0	0	485.518	3.812	50	30		JHEARN
COc1ccc([C@@H]2c3c4nc(-c5ccncc5)nn4cnc3OC3=C2C(=O)CCC3)cc1OC	ZINC000009253320	525279899	/nfs/dbraw/zinc/27/98/99/525279899.db2.gz	LMGMJSGAWPEVKI-FQEVSTJZSA-N	0	0	455.474	3.735	50	30		JHEARN
COc1cccc(/C=C2\Oc3c(cc4c(c3C)OCN(CCCN3CCOCC3)C4)C2=O)c1OC	ZINC000012390140	525764479	/nfs/dbraw/zinc/76/44/79/525764479.db2.gz	QHHOKRXPYYRZHE-HAHDFKILSA-N	0	0	480.561	3.503	50	30		JHEARN
COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1	ZINC000009068006	525783295	/nfs/dbraw/zinc/78/32/95/525783295.db2.gz	MYEQRBKHUFHCCO-HSZRJFAPSA-N	0	0	490.512	3.895	50	30		JHEARN
Cc1ccc([C@H]2C(C(=O)c3nc4ccccc4s3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000015230929	525984472	/nfs/dbraw/zinc/98/44/72/525984472.db2.gz	RHZYSYFAGLESBO-QFIPXVFZSA-N	0	0	477.586	3.905	50	30		JHEARN
Cc1ccc(C(=O)NCCC23CC4CC(CC(C4)C2)C3)cc1NC1=N[C@@H]2CS(=O)(=O)C[C@@H]2S1	ZINC000020618180	526160280	/nfs/dbraw/zinc/16/02/80/526160280.db2.gz	JSAPNYKZGSKELG-SVRULCTHSA-N	0	0	487.691	3.821	50	30		JHEARN
Oc1ccccc1/C=N/CCN1CCN(CC/N=C/c2ccccc2O)C1c1ccccc1O	ZINC000084459803	526369736	/nfs/dbraw/zinc/36/97/36/526369736.db2.gz	KDSMPPGYUMXFDK-JUWMQZRYSA-N	0	0	458.562	3.658	50	30		JHEARN
Fc1cccc(CN=Nc2nc(Nc3cccc(Br)c3)nc(N3CCOCC3)n2)c1	ZINC000036020369	526381606	/nfs/dbraw/zinc/38/16/06/526381606.db2.gz	BOUWIYKZTBTODA-QRVIBDJDSA-N	0	0	472.322	3.799	50	30		JHEARN
N#CCCN(C(=O)COC(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1)c1ccccc1	ZINC000003262585	526450685	/nfs/dbraw/zinc/45/06/85/526450685.db2.gz	KVKPWZOIBIBOLL-UHFFFAOYSA-N	0	0	499.495	3.869	50	30		JHEARN
N#CCn1c(COC(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)nc2ccccc2c1=O	ZINC000009285572	526488342	/nfs/dbraw/zinc/48/83/42/526488342.db2.gz	HUDZALAOEPWTGL-UHFFFAOYSA-N	0	0	461.478	3.566	50	30		JHEARN
N#C[C@@H](c1nc2ccccc2nc1N1CCN(c2ccccc2)CC1)S(=O)(=O)c1ccccc1	ZINC000006150931	526497783	/nfs/dbraw/zinc/49/77/83/526497783.db2.gz	UFQSVCWHWLRCKP-DEOSSOPVSA-N	0	0	469.570	3.995	50	30		JHEARN
N#Cc1c(NC(=O)CCS(=O)(=O)c2ccccc2)sc2c1CCN(Cc1ccccc1)C2	ZINC000022610524	526527319	/nfs/dbraw/zinc/52/73/19/526527319.db2.gz	SMHQFGUBHPWENU-UHFFFAOYSA-N	0	0	465.600	3.981	50	30		JHEARN
N#Cc1ccc(CSc2ccccc2C(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)cc1	ZINC000024774757	526632937	/nfs/dbraw/zinc/63/29/37/526632937.db2.gz	VAFIYXOHIKPYCB-VWLOTQADSA-N	0	0	499.592	3.975	50	30		JHEARN
O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(Cl)c1	ZINC000008893266	526639840	/nfs/dbraw/zinc/63/98/40/526639840.db2.gz	RDAJRVKCCNBVEN-JOCHJYFZSA-N	0	0	466.921	3.997	50	30		JHEARN
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NC1(c2cccc(Br)c2)CCOCC1	ZINC000048368434	527091841	/nfs/dbraw/zinc/09/18/41/527091841.db2.gz	ZCFCSCQZLGWTIC-UHFFFAOYSA-N	0	0	482.382	3.735	50	30		JHEARN
Cc1nc2c(C)cccn2c1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@@H]1c1cccc(Br)c1	ZINC000009073559	527091855	/nfs/dbraw/zinc/09/18/55/527091855.db2.gz	JPCBKVGIOUFQGK-HXUWFJFHSA-N	0	0	497.393	3.854	50	30		JHEARN
O=C1c2ccccc2C(=O)C(N2CCN(c3ccc(F)cc3)CC2)C1=NS(=O)(=O)c1cccs1	ZINC000006142888	527131166	/nfs/dbraw/zinc/13/11/66/527131166.db2.gz	TUVKKPXHOPUGPG-QLYXXIJNSA-N	0	0	497.573	3.962	50	30		JHEARN
O=c1[nH]c(=O)n(-c2ccccc2F)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1cccs1)N2	ZINC000015304823	527435087	/nfs/dbraw/zinc/43/50/87/527435087.db2.gz	BIWCPRNJXSWWCV-UHFFFAOYSA-N	0	0	478.349	3.919	50	30		JHEARN
O=C(/C=C1\NCCc2cc3c(cc21)OCCCO3)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O	ZINC000008995574	527652885	/nfs/dbraw/zinc/65/28/85/527652885.db2.gz	UWDXDLZFAYZROQ-IURUZKCNSA-N	0	0	494.547	3.811	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1Cl)c1ccc(Cl)cc1	ZINC000020057950	527672351	/nfs/dbraw/zinc/67/23/51/527672351.db2.gz	URNDYMXMZNPBOZ-HXUWFJFHSA-N	0	0	461.345	3.904	50	30		JHEARN
CCOc1ccccc1[C@@H]1C(C(=O)c2ccc(OC)cc2C)=C(O)C(=O)N1CCCN1CCOCC1	ZINC000102531289	535545226	/nfs/dbraw/zinc/54/52/26/535545226.db2.gz	QXXKTPPLZBVWAK-NPJIAGGLSA-N	0	0	494.588	3.546	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(F)cc2)cc1F	ZINC000102754561	536565057	/nfs/dbraw/zinc/56/50/57/536565057.db2.gz	SWOGMNWGBAVLBD-JBCNATCCSA-N	0	0	453.445	3.682	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1cc(OC)c(OC)c(OC)c1	ZINC000102561006	536854508	/nfs/dbraw/zinc/85/45/08/536854508.db2.gz	VEKFVGGPJNDSGI-ZHHPLPSFSA-N	0	0	499.560	3.815	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(C(=O)OC)c(OC)cc1OC	ZINC000000628458	553715993	/nfs/dbraw/zinc/71/59/93/553715993.db2.gz	UQRLSWNOMNRWQZ-OAQYLSRUSA-N	0	0	457.523	3.658	50	30		JHEARN
COC(=O)c1cc(N2C(=O)[C@H]3[C@H](C2=O)C2(C=O)c4ccccc4C3c3ccccc32)ccc1Cl	ZINC000000653677	553734305	/nfs/dbraw/zinc/73/43/05/553734305.db2.gz	NTWLZRJKFNFNJM-KWMZMRFFSA-N	0	0	471.896	3.876	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@@H](C)NC(=O)c1ccccc1	ZINC000001113999	553910501	/nfs/dbraw/zinc/91/05/01/553910501.db2.gz	IIVXXBGEYDBAIC-MRXNPFEDSA-N	0	0	451.552	3.695	50	30		JHEARN
C=CCN1C(=O)S/C(=C/c2cc(OC)c(OCC(=O)OCC)cc2Br)C1=O	ZINC000001133010	553914790	/nfs/dbraw/zinc/91/47/90/553914790.db2.gz	IIZXOKMUJOERTC-OVCLIPMQSA-N	0	0	456.314	3.622	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1C	ZINC000001154757	553918226	/nfs/dbraw/zinc/91/82/26/553918226.db2.gz	XTNKHNSGFXIMKE-DEOSSOPVSA-N	0	0	482.552	3.833	50	30		JHEARN
COc1ccc(C(=O)Oc2c(Cl)cc(/C=N/NS(=O)(=O)c3ccccc3)cc2OC)cc1	ZINC000001177520	553926697	/nfs/dbraw/zinc/92/66/97/553926697.db2.gz	LAXXKBHYUFBNET-ZVHZXABRSA-N	0	0	474.922	3.889	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3cccs3)C2)[C@@H]1c1ccc(OC)c(OC)c1	ZINC000001424284	553969907	/nfs/dbraw/zinc/96/99/07/553969907.db2.gz	XPYGHKKHRUEJIE-ITEAAPOESA-N	0	0	497.569	3.699	50	30		JHEARN
CC(C)OCCCNC(=O)c1c(N)n(/N=C/c2cccc([N+](=O)[O-])c2)c2nc3ccccc3nc21	ZINC000001859776	553997709	/nfs/dbraw/zinc/99/77/09/553997709.db2.gz	OAOQOVQGVVZXDK-MZJWZYIUSA-N	0	0	475.509	3.502	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)nc2sc3c(c2c1=O)CCC3	ZINC000001895885	554001396	/nfs/dbraw/zinc/00/13/96/554001396.db2.gz	VMNLECJYGVBVFA-UHFFFAOYSA-N	0	0	486.644	3.513	50	30		JHEARN
COc1ccc(/C=N/n2c(N)c(C(=O)NCc3ccccc3)c3nc4ccccc4nc32)cc1OC	ZINC000002255413	554118399	/nfs/dbraw/zinc/11/83/99/554118399.db2.gz	OLNQKXJIYIMOHQ-OKCVXOCRSA-N	0	0	480.528	3.996	50	30		JHEARN
COc1ccc(-c2c(C#N)c(SCC(N)=O)nc(C)c2C(=O)Nc2ccccc2)cc1OC	ZINC000002309725	554143152	/nfs/dbraw/zinc/14/31/52/554143152.db2.gz	FFCRSAIYXXGAPM-UHFFFAOYSA-N	0	0	462.531	3.776	50	30		JHEARN
COc1ccccc1/C=N/n1c(N)c(C(=O)NCCCOC(C)C)c2nc3ccccc3nc21	ZINC000002388511	554178567	/nfs/dbraw/zinc/17/85/67/554178567.db2.gz	WROSYJAHZLOHAZ-RWPZCVJISA-N	0	0	460.538	3.602	50	30		JHEARN
C=CCN1C(C(=O)c2ccccc2)=C(NC(=O)c2ccc(OC)cc2)c2ccccc2S1(=O)=O	ZINC000002479270	554225769	/nfs/dbraw/zinc/22/57/69/554225769.db2.gz	IPHNQDSZAHCVEP-UHFFFAOYSA-N	0	0	474.538	3.867	50	30		JHEARN
Cc1ccc(-c2cc(-c3nnc(SCC(=O)N(C)CCC#N)n3N)c3ccccc3n2)cc1	ZINC000002636762	554257273	/nfs/dbraw/zinc/25/72/73/554257273.db2.gz	XDOIQISZPBNZDT-UHFFFAOYSA-N	0	0	457.563	3.647	50	30		JHEARN
CCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(C)c(F)c1)=C(O)C(=O)N2C[C@H]1CCCO1	ZINC000002705072	554295073	/nfs/dbraw/zinc/29/50/73/554295073.db2.gz	CGACINNNNBOWMM-DNOBIOAJSA-N	0	0	478.520	3.802	50	30		JHEARN
Cn1cc(-c2cc(C(F)(F)F)nc(-n3ccc(C(=O)Nc4sc5c(c4C#N)CCC5)n3)n2)cn1	ZINC000002731106	554315146	/nfs/dbraw/zinc/31/51/46/554315146.db2.gz	XSYPRIFHVYFDTQ-UHFFFAOYSA-N	0	0	484.467	3.756	50	30		JHEARN
COc1ccc(/C=N/n2c(SC)nnc2C(F)F)cc1Cn1cc(Br)cn1	ZINC000002791893	554347445	/nfs/dbraw/zinc/34/74/45/554347445.db2.gz	FJKFFBCYMNVGGY-AERZKKPOSA-N	0	0	457.304	3.836	50	30		JHEARN
CCn1cc(Br)c(C(=O)NC(=S)Nc2sc3c(c2C#N)CCCCC3)n1	ZINC000002805843	554356434	/nfs/dbraw/zinc/35/64/34/554356434.db2.gz	FVGJBZZYGDWEHK-UHFFFAOYSA-N	0	0	452.403	3.994	50	30		JHEARN
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)N[C@H](C)c1ccccc1	ZINC000002859383	554385917	/nfs/dbraw/zinc/38/59/17/554385917.db2.gz	MTWJSSFPPGRSMR-MRXNPFEDSA-N	0	0	453.543	3.503	50	30		JHEARN
C=CCn1c(SCC(=O)N2CCc3cc(OC)c(OC)cc3C2)nc2sc3c(c2c1=O)CCC3	ZINC000002889288	554407834	/nfs/dbraw/zinc/40/78/34/554407834.db2.gz	QRKWZZCJYWTHCB-UHFFFAOYSA-N	0	0	497.642	3.827	50	30		JHEARN
Cc1c(N2C(=O)C(C)(C)S/C2=N\N=C\c2ccc(N(C)C)cc2)c(=O)n(-c2ccccc2)n1C	ZINC000006142325	554508509	/nfs/dbraw/zinc/50/85/09/554508509.db2.gz	MQBSMKHCVMSSJO-IJWDOUJDSA-N	0	0	476.606	3.799	50	30		JHEARN
CCOC(=O)c1cc(/C(C)=N/NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)on1	ZINC000006161644	554513689	/nfs/dbraw/zinc/51/36/89/554513689.db2.gz	CLRARCPSVJFEFX-LIMNOBDPSA-N	0	0	473.351	3.591	50	30		JHEARN
CCN1C(=O)/C(=C\c2cc3c(cc2OC)OCO3)S/C1=N\c1ccc(N2CCOCC2)cc1	ZINC000008396365	554571246	/nfs/dbraw/zinc/57/12/46/554571246.db2.gz	GTGJYMAQOWKJSJ-HTQRFZLASA-N	0	0	467.547	3.884	50	30		JHEARN
CCOc1cc(C=NNc2ccc([N+](=O)[O-])cc2)cc(I)c1OC(C)=O	ZINC000008398544	554573509	/nfs/dbraw/zinc/57/35/09/554573509.db2.gz	HIJAAERQBMNGSK-VXLYETTFSA-N	0	0	469.235	3.969	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccccc3OC)C2)[C@@H]1c1cccnc1	ZINC000008415655	554578800	/nfs/dbraw/zinc/57/88/00/554578800.db2.gz	JRXLKXBAEPJUQH-CTUHWIOQSA-N	0	0	490.556	3.804	50	30		JHEARN
CN(C)c1ccc(CN=Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCOCC3)n2)cc1	ZINC000008427604	554582933	/nfs/dbraw/zinc/58/29/33/554582933.db2.gz	CGRLELWJFIKMDF-JFLMPSFJSA-N	0	0	486.502	3.983	50	30		JHEARN
C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OCC)cc3)C2=O)cc1OC	ZINC000008451791	554597809	/nfs/dbraw/zinc/59/78/09/554597809.db2.gz	MKGQHFDJBBIXHA-KGENOOAVSA-N	0	0	466.515	3.781	50	30		JHEARN
COc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1	ZINC000008740905	554643232	/nfs/dbraw/zinc/64/32/32/554643232.db2.gz	WXPNTRGYWTULDF-OAQYLSRUSA-N	0	0	491.371	3.913	50	30		JHEARN
C=CCn1c(=O)c2ccc(Cl)cc2nc1S[C@H](C(=O)N1CCOCC1)c1ccccc1	ZINC000008750331	554652464	/nfs/dbraw/zinc/65/24/64/554652464.db2.gz	SYBXSHVPKJWKSK-FQEVSTJZSA-N	0	0	455.967	3.928	50	30		JHEARN
C=CCc1c2c3ccnc4c3n(c2ccc1OCC(=O)NC[C@@H]1CCCO1)c(=O)c1ccccc14	ZINC000008764750	554665364	/nfs/dbraw/zinc/66/53/64/554665364.db2.gz	IZASCCMIWCETGH-KRWDZBQOSA-N	0	0	467.525	3.994	50	30	biogenic	JHEARN
COc1ccc(/C=N/n2c(N)c(S(=O)(=O)c3ccccc3)c3nc4ccccc4nc32)cc1OC	ZINC000008818484	554702605	/nfs/dbraw/zinc/70/26/05/554702605.db2.gz	ZQEJENFMEXTXCL-JFLMPSFJSA-N	0	0	487.541	3.899	50	30		JHEARN
FC(F)(F)c1ccccc1CN=Nc1nc(NCc2ccccc2)nc(N2CCOCC2)n1	ZINC000008826672	554716480	/nfs/dbraw/zinc/71/64/80/554716480.db2.gz	SQLBMLFQBJBGCI-JFLMPSFJSA-N	0	0	457.460	3.785	50	30		JHEARN
Cc1nc2c(C)cccn2c1C(=O)C1C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1	ZINC000008826988	554716749	/nfs/dbraw/zinc/71/67/49/554716749.db2.gz	UVBNKKZCCRWTLE-JOCHJYFZSA-N	0	0	494.979	3.515	50	30		JHEARN
COC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)c1C	ZINC000008827122	554717127	/nfs/dbraw/zinc/71/71/27/554717127.db2.gz	KOLSAVXZRVRJLS-OAQYLSRUSA-N	0	0	463.465	3.731	50	30		JHEARN
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2F)c1C	ZINC000008838333	554739911	/nfs/dbraw/zinc/73/99/11/554739911.db2.gz	KVWCGXGGIFCLOX-QFIPXVFZSA-N	0	0	494.523	3.812	50	30		JHEARN
COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)cc1	ZINC000008845733	554743764	/nfs/dbraw/zinc/74/37/64/554743764.db2.gz	LRUNUBCBFPXORM-ODXCJYRJSA-N	0	0	463.515	3.961	50	30		JHEARN
C=CCn1c(S[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)nnc1[C@H]1COc2ccccc2O1	ZINC000008862497	554760649	/nfs/dbraw/zinc/76/06/49/554760649.db2.gz	FSFBLGZXOLEGGA-YCRPNKLZSA-N	0	0	480.546	3.502	50	30		JHEARN
O=[N+]([O-])c1ccc(CN=Nc2nc(Nc3cccc(Br)c3)nc(N3CCOCC3)n2)cc1	ZINC000008872730	554769561	/nfs/dbraw/zinc/76/95/61/554769561.db2.gz	OXMDVFVKNUVMQE-LPYMAVHISA-N	0	0	499.329	3.569	50	30		JHEARN
CCCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1	ZINC000008922435	554819367	/nfs/dbraw/zinc/81/93/67/554819367.db2.gz	XYLRYSSYEYBVSU-NXLSWJSLSA-N	0	0	464.562	3.538	50	30		JHEARN
CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)c1ccc(C#N)cc1	ZINC000009095791	554893704	/nfs/dbraw/zinc/89/37/04/554893704.db2.gz	GKZFCTMCMANZNQ-UHFFFAOYSA-N	0	0	484.379	3.837	50	30		JHEARN
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)CC1	ZINC000009125796	554918623	/nfs/dbraw/zinc/91/86/23/554918623.db2.gz	YKKIZNLFZVOSMX-UHFFFAOYSA-N	0	0	489.475	3.984	50	30		JHEARN
C=CCn1c(SCC(=O)N(C)c2ccccc2C(=O)NCc2ccco2)nnc1-c1ccncc1	ZINC000009155178	554945232	/nfs/dbraw/zinc/94/52/32/554945232.db2.gz	OIIOAQUFIHSVKS-UHFFFAOYSA-N	0	0	488.573	3.804	50	30		JHEARN
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)/C=C/c4ccc(Cl)cc4)n(C[C@@H]4CCCO4)c3nc12	ZINC000009222221	554990976	/nfs/dbraw/zinc/99/09/76/554990976.db2.gz	YHXAFDIUGAATPB-GDTCTMAWSA-N	0	0	499.958	3.802	50	30		JHEARN
CCOc1cc(C=C2C(=O)N(CC)C(=S)N(CC)C2=O)ccc1OCc1ccccc1C#N	ZINC000009233746	555006819	/nfs/dbraw/zinc/00/68/19/555006819.db2.gz	YTLOHYAATNSHTK-UHFFFAOYSA-N	0	0	463.559	3.915	50	30		JHEARN
N#Cc1c2c(sc1NC(=O)CCSc1nnc(COc3ccccc3F)n1N)CCCC2	ZINC000009256010	555032593	/nfs/dbraw/zinc/03/25/93/555032593.db2.gz	GXHPYUVEGBQQJS-UHFFFAOYSA-N	0	0	472.571	3.643	50	30		JHEARN
CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1	ZINC000009284102	555056346	/nfs/dbraw/zinc/05/63/46/555056346.db2.gz	XAPADRPMIRQBAU-UHFFFAOYSA-N	0	0	476.536	3.747	50	30		JHEARN
CC(C)Cn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)c1ccc(C#N)cc1	ZINC000009328373	555099089	/nfs/dbraw/zinc/09/90/89/555099089.db2.gz	WPLRMKCFMHPQCN-UHFFFAOYSA-N	0	0	451.527	3.850	50	30		JHEARN
Cc1c(C)n(-c2cccc(F)c2)c(NC(=O)CSc2nnnn2-c2ccc(O)cc2)c1C#N	ZINC000009368130	555131030	/nfs/dbraw/zinc/13/10/30/555131030.db2.gz	LXCJLBDEDSIXBT-UHFFFAOYSA-N	0	0	463.498	3.517	50	30		JHEARN
CC(=O)c1ccc(NC(=O)CN2CCN(c3nc(CC(C)C)c4c(c3C#N)CCC4)CC2)cc1	ZINC000009410446	555176910	/nfs/dbraw/zinc/17/69/10/555176910.db2.gz	KTLFNEHMXXCJPE-UHFFFAOYSA-N	0	0	459.594	3.604	50	30		JHEARN
COc1ccc(NC(=O)CN2CCN(c3nc(C(C)C)c4c(c3C#N)CC(C)(C)OC4)CC2)cc1	ZINC000009410770	555177657	/nfs/dbraw/zinc/17/76/57/555177657.db2.gz	PYVMWUFHOIRLJP-UHFFFAOYSA-N	0	0	477.609	3.697	50	30		JHEARN
COc1ccc(N2CCN(C(=O)CCc3c(C)c(C#N)c4nc5ccccc5n4c3O)CC2)cc1	ZINC000009422367	555187704	/nfs/dbraw/zinc/18/77/04/555187704.db2.gz	SGGRQQXGSGBJKI-UHFFFAOYSA-N	0	0	469.545	3.663	50	30		JHEARN
C=CCOc1ccccc1CN(C(=O)Cc1n[nH]c(=O)c2ccccc12)c1ccc2c(c1)OCO2	ZINC000009634120	555338518	/nfs/dbraw/zinc/33/85/18/555338518.db2.gz	QKDTVCBVIBEATA-UHFFFAOYSA-N	0	0	469.497	3.993	50	30		JHEARN
C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(C#N)c(Cl)c3)cc2)C1	ZINC000013149605	555352946	/nfs/dbraw/zinc/35/29/46/555352946.db2.gz	PRGZKUJDMWKHQI-HOTGVXAUSA-N	0	0	489.981	3.674	50	30		JHEARN
C=CCNC(=O)C1CCN(C(=O)c2cccc(NS(=O)(=O)c3c(C)cc(C)cc3C)c2)CC1	ZINC000013357144	555384079	/nfs/dbraw/zinc/38/40/79/555384079.db2.gz	GAXWTIFMFUCESC-UHFFFAOYSA-N	0	0	469.607	3.567	50	30		JHEARN
N#Cc1c2c(sc1NC(=O)CSc1ccc(S(=O)(=O)N3CCCCCC3)cn1)CCC2	ZINC000009603535	555430283	/nfs/dbraw/zinc/43/02/83/555430283.db2.gz	DDHXCNZOXAWNAH-UHFFFAOYSA-N	0	0	476.649	3.799	50	30		JHEARN
CCOC(=O)CN1C(=O)C[C@@H](C(=O)Nc2ccc(OC)cc2)S/C1=N\c1ccc(Cl)cc1	ZINC000013552603	555492845	/nfs/dbraw/zinc/49/28/45/555492845.db2.gz	ATLRUOKHJJHBRJ-FGGSVNHKSA-N	0	0	475.954	3.872	50	30		JHEARN
COc1ccc2c(CCN3C(=O)[C@@](NC(C)=O)(C(F)(F)F)C4=C3CC(C)(C)CC4=O)c[nH]c2c1	ZINC000013554604	555493448	/nfs/dbraw/zinc/49/34/48/555493448.db2.gz	KIXTXWBSQHWJEA-HSZRJFAPSA-N	0	0	477.483	3.642	50	30		JHEARN
CCc1cccc(-n2c(SCC(=O)Nc3sc4c(c3C#N)CCC4)nnc2N2CCOCC2)c1	ZINC000009779948	555499216	/nfs/dbraw/zinc/49/92/16/555499216.db2.gz	UZYGIGZVRNDCFY-UHFFFAOYSA-N	0	0	494.646	3.819	50	30		JHEARN
Cc1c(C)n(Cc2cccs2)c(NC(=O)CSc2nc3nc(C)cc(C)n3n2)c1C#N	ZINC000009833381	555535835	/nfs/dbraw/zinc/53/58/35/555535835.db2.gz	WQVUJQWUBIEPIZ-UHFFFAOYSA-N	0	0	451.581	3.872	50	30		JHEARN
COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccn1	ZINC000013693469	555588305	/nfs/dbraw/zinc/58/83/05/555588305.db2.gz	ODBNZPDJCSGXIS-HXUWFJFHSA-N	0	0	452.898	3.609	50	30		JHEARN
C[C@@H]1CN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccc(Cl)cc2)C[C@H](C)O1	ZINC000013769687	555613976	/nfs/dbraw/zinc/61/39/76/555613976.db2.gz	BGMBOBFWENOTFP-QEEYODRMSA-N	0	0	456.955	3.935	50	30		JHEARN
C[C@@H]1CN(c2oc(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)nc2C#N)C[C@H](C)O1	ZINC000013776157	555616363	/nfs/dbraw/zinc/61/63/63/555616363.db2.gz	YPVFASATRXVERZ-CWKSZPSFSA-N	0	0	454.577	3.604	50	30		JHEARN
CCOc1ccc(NC(=O)/C(C#N)=c2/s/c(=C/c3cccs3)c(=O)n2-c2ccccc2)cc1	ZINC000013811306	555627736	/nfs/dbraw/zinc/62/77/36/555627736.db2.gz	GOCGEOQDUYHLDF-WQVDJDJCSA-N	0	0	473.579	3.501	50	30		JHEARN
O=C1c2ccccc2C(=O)C(N2CCN(Cc3ccccc3)CC2)C1=NS(=O)(=O)c1cccs1	ZINC000020081337	555630176	/nfs/dbraw/zinc/63/01/76/555630176.db2.gz	KAUHNDXFWSWAHN-ROMGYVFFSA-N	0	0	493.610	3.819	50	30		JHEARN
CCc1ccc(S(=O)(=O)/N=C2\S/C(=C\c3ccc(OC)cc3OC)C(=O)N2CC)cc1	ZINC000013843772	555632602	/nfs/dbraw/zinc/63/26/02/555632602.db2.gz	OBEOJCBMKISVHV-JDJFWADASA-N	0	0	460.577	3.947	50	30		JHEARN
C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)N1CCCc2ccccc21	ZINC000013845056	555633391	/nfs/dbraw/zinc/63/33/91/555633391.db2.gz	KXNDMIBHMYNWQI-UHFFFAOYSA-N	0	0	479.581	3.647	50	30		JHEARN
COc1ccccc1[C@@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1CCCN1CCOCC1	ZINC000020101048	555633835	/nfs/dbraw/zinc/63/38/35/555633835.db2.gz	FBHUPXVGOVSZSQ-JOCHJYFZSA-N	0	0	470.953	3.649	50	30		JHEARN
C#CCN1C(=O)S/C(=C\c2cc(I)c(OCC=C)c(OCC)c2)C1=O	ZINC000013939658	555649631	/nfs/dbraw/zinc/64/96/31/555649631.db2.gz	NAXRTODGKXMVNB-PTNGSMBKSA-N	0	0	469.300	3.924	50	30		JHEARN
CCOc1c(Br)cc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)cc1OC	ZINC000020175452	555681593	/nfs/dbraw/zinc/68/15/93/555681593.db2.gz	XIXNVWKOCJOIGD-VXLYETTFSA-N	0	0	492.189	3.931	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2ccccc2C(=O)NC2CCCC2)nnc1-c1ccncc1	ZINC000014135711	555703834	/nfs/dbraw/zinc/70/38/34/555703834.db2.gz	JWDRPSIDXSYMCF-UHFFFAOYSA-N	0	0	462.579	3.929	50	30		JHEARN
CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	ZINC000020263914	555746264	/nfs/dbraw/zinc/74/62/64/555746264.db2.gz	FMZZQRSUDYMMLK-DEOSSOPVSA-N	0	0	498.551	3.534	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(OC(C)C)cc2)c([O-])c1	ZINC000020309787	555767142	/nfs/dbraw/zinc/76/71/42/555767142.db2.gz	GEEGRXYBVRTEGJ-QHCPKHFHSA-N	0	0	468.550	3.718	50	30		JHEARN
CCCOc1cccc([C@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)c1	ZINC000020310409	555768823	/nfs/dbraw/zinc/76/88/23/555768823.db2.gz	JJOGSPWNKWDTSE-VWLOTQADSA-N	0	0	494.588	3.790	50	30		JHEARN
COc1ccc(-c2csc3ncnc(N4CCN(S(=O)(=O)c5ccccc5C#N)CC4)c23)cc1	ZINC000015171063	555881831	/nfs/dbraw/zinc/88/18/31/555881831.db2.gz	ACHURCNISHFVCG-UHFFFAOYSA-N	0	0	491.598	3.749	50	30		JHEARN
CCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCc3ccc4c(c3)OCO4)o2)cc1	ZINC000012421060	555978162	/nfs/dbraw/zinc/97/81/62/555978162.db2.gz	GVFZWVBDAQYWRE-UHFFFAOYSA-N	0	0	454.508	3.585	50	30		JHEARN
C=CCc1ccc(OC[C@@H](O)CN(c2ccccc2)S(=O)(=O)c2ccc(C#N)cc2)c(OC)c1	ZINC000012771560	556110396	/nfs/dbraw/zinc/11/03/96/556110396.db2.gz	COZQBCDTVDWFAN-QHCPKHFHSA-N	0	0	478.570	3.931	50	30		JHEARN
COc1cc(C=CC(=O)Nc2cccc(S(=O)(=O)N=C3CCCCCN3)c2)ccc1OCC#N	ZINC000012881828	556123660	/nfs/dbraw/zinc/12/36/60/556123660.db2.gz	VVSHLIGDTVEQCL-ZRDIBKRKSA-N	0	0	482.562	3.500	50	30		JHEARN
COc1ccc2cc(CN(C)C(=O)C3CCN(S(=O)(=O)c4ccccc4C#N)CC3)ccc2c1	ZINC000012926866	556144947	/nfs/dbraw/zinc/14/49/47/556144947.db2.gz	LOUKSIOYRZZYLE-UHFFFAOYSA-N	0	0	477.586	3.779	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(C(=O)OC)cc2)cc1	ZINC000016805749	556162063	/nfs/dbraw/zinc/16/20/63/556162063.db2.gz	SDNMIEQAHLXOHF-JOCHJYFZSA-N	0	0	465.502	3.653	50	30		JHEARN
C=CCn1c(SCC(=O)NCC2(N3CCOCC3)CCCCC2)nnc1C1CCCCC1	ZINC000012980390	556173660	/nfs/dbraw/zinc/17/36/60/556173660.db2.gz	DCZKGSLUQBZANH-UHFFFAOYSA-N	0	0	461.676	3.755	50	30		JHEARN
COc1ccc(-c2nc(C)c(C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)s2)cc1OC	ZINC000012985415	556178998	/nfs/dbraw/zinc/17/89/98/556178998.db2.gz	AJMLMDYQIPJRHZ-UHFFFAOYSA-N	0	0	462.575	3.965	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(OCC)c(OC)c2)cc1	ZINC000017122859	556219810	/nfs/dbraw/zinc/21/98/10/556219810.db2.gz	BAJUPEGXRNDIGG-JOCHJYFZSA-N	0	0	455.507	3.717	50	30		JHEARN
COc1ccc(C(=O)Nc2cccc(/C(C)=N\NS(=O)(=O)c3ccc(C)cc3)c2)cc1OC	ZINC000017136221	556223761	/nfs/dbraw/zinc/22/37/61/556223761.db2.gz	GAPGDTHLKYVWOE-ONUIUJJFSA-N	0	0	467.547	3.967	50	30		JHEARN
O=C1CCCC2=C1[C@@H](c1ccncc1)c1c(=O)[nH]c(SCc3ccc([N+](=O)[O-])cc3)nc1N2	ZINC000017155950	556228686	/nfs/dbraw/zinc/22/86/86/556228686.db2.gz	QLNPSPQCYVHUCS-GOSISDBHSA-N	0	0	461.503	3.930	50	30		JHEARN
COc1ccc([C@@H]2C3C(=O)C[C@@H](c4cc(OC)c(OC)c(OC)c4)CC3=Nc3ncnn32)c(OC)c1	ZINC000018198163	556305019	/nfs/dbraw/zinc/30/50/19/556305019.db2.gz	POPVTOPPMIQJPU-LFPIHBKWSA-N	0	0	492.532	3.737	50	30		JHEARN
COc1cc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccc(N(C)C)cc3)C2)cc(OC)c1OC	ZINC000018198250	556305348	/nfs/dbraw/zinc/30/53/48/556305348.db2.gz	SOVFBTIZRNXPSW-VOIUYBSRSA-N	0	0	475.549	3.786	50	30		JHEARN
O=c1[nH]c(=O)c2c([nH]1)NC1=C(C(=O)C[C@@H](c3cccs3)C1)[C@H]2c1ccc(OC(F)(F)F)cc1	ZINC000018200285	556307891	/nfs/dbraw/zinc/30/78/91/556307891.db2.gz	MKBYGLGQXHYGKT-MEDUHNTESA-N	0	0	475.448	3.982	50	30		JHEARN
C=CCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)N1CCCc2ccccc21	ZINC000018201372	556308888	/nfs/dbraw/zinc/30/88/88/556308888.db2.gz	HCNIXTKZAVNQBM-UHFFFAOYSA-N	0	0	465.554	3.856	50	30		JHEARN
C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]21C(=O)OCc1cc(=O)oc2cc(C)c(C)cc12	ZINC000018760867	556324168	/nfs/dbraw/zinc/32/41/68/556324168.db2.gz	MDSISWZRRDVSCN-MHZLTWQESA-N	0	0	472.497	3.618	50	30		JHEARN
Cc1oc(-n2cccc2)c(C#N)c1C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1C	ZINC000013120645	556333545	/nfs/dbraw/zinc/33/35/45/556333545.db2.gz	XOZFAIVZJJRXFE-UHFFFAOYSA-N	0	0	452.536	3.986	50	30		JHEARN
O=[N+]([O-])c1ccc(CN=Nc2nc(Nc3cccc4ccccc43)nc(N3CCOCC3)n2)cc1	ZINC000030072268	556363412	/nfs/dbraw/zinc/36/34/12/556363412.db2.gz	BDTFKCZGABLYBK-XYGWBWBKSA-N	0	0	470.493	3.959	50	30		JHEARN
O=C1/C(=C/N/N=C(/C=N\O)c2ccccc2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccccc1	ZINC000030976788	556390626	/nfs/dbraw/zinc/39/06/26/556390626.db2.gz	JEWAVXCNATZMRM-IAUBQJAGSA-N	0	0	454.446	3.684	50	30		JHEARN
Cc1ccc(-c2noc(CCC(=O)NCCCc3nn(-c4ccc(F)cc4)c(N)c3C#N)n2)cc1	ZINC000031796755	556404708	/nfs/dbraw/zinc/40/47/08/556404708.db2.gz	OOORXHUQIYYOOC-UHFFFAOYSA-N	0	0	473.512	3.505	50	30		JHEARN
Cc1nc(NC(=O)C2=C(c3ccccc3)S(=O)(=O)CCO2)sc1C(=O)OCC(C)C	ZINC000031808855	556405930	/nfs/dbraw/zinc/40/59/30/556405930.db2.gz	NEUPKQHTBQQQHS-UHFFFAOYSA-N	0	0	450.538	3.666	50	30		JHEARN
CN1c2ccccc2C(C)(C)C1=CC(=O)CN1C(=O)N[C@@](C)(c2ccc(OC(F)F)cc2)C1=O	ZINC000032666267	556466669	/nfs/dbraw/zinc/46/66/69/556466669.db2.gz	CQBSMPJWGFOHGW-JUKZXFSCSA-N	0	0	469.488	3.936	50	30		JHEARN
C=CCN(CC=C)[C@@H](CNC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN21)C(C)C	ZINC000032810029	556500184	/nfs/dbraw/zinc/50/01/84/556500184.db2.gz	FFQAHPFELYOMTK-NRFANRHFSA-N	0	0	458.628	3.596	50	30		JHEARN
CC(C)[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)Nc1ncc(Cc2ccc(C#N)cc2)s1	ZINC000032907000	556531576	/nfs/dbraw/zinc/53/15/76/556531576.db2.gz	LCIJQAXKHVAPJH-HXUWFJFHSA-N	0	0	472.567	3.686	50	30		JHEARN
N#Cc1c(N)n(-c2ccc(F)cc2)nc1CCCNS(=O)(=O)c1cc(Cl)ccc1Cl	ZINC000032911913	556536423	/nfs/dbraw/zinc/53/64/23/556536423.db2.gz	BEJAIDKAKVOENP-UHFFFAOYSA-N	0	0	468.341	3.683	50	30		JHEARN
CC(=NN=C(N)Sc1cc(O)n(-c2ccc(Br)cc2)c1O)c1cccs1	ZINC000008682372	562951427	/nfs/dbraw/zinc/95/14/27/562951427.db2.gz	DWFVUIWEJUAGOA-ANKPHQHTSA-N	0	0	451.371	3.615	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccccc1Cl)c1ccc(Br)cc1	ZINC000008438677	569589745	/nfs/dbraw/zinc/58/97/45/569589745.db2.gz	HZMKLDPZBYERTI-GOSISDBHSA-N	0	0	480.742	3.690	50	30		JHEARN
COCCCN1C(=O)/C(=C\c2ccc(OCC(=O)OC)c(OC)c2)S/C1=N\c1ccccc1	ZINC000008722255	569598883	/nfs/dbraw/zinc/59/88/83/569598883.db2.gz	FRCMJXZARBAZHJ-LPCFMYKTSA-N	0	0	470.547	3.888	50	30		JHEARN
CCCn1cc(CNC(=NC(=O)c2ccc(OC)cc2)Nc2ccc3c(c2)OCCO3)c(C)n1	ZINC000032973104	569604610	/nfs/dbraw/zinc/60/46/10/569604610.db2.gz	UOZYOYXLTFHBQV-UHFFFAOYSA-N	0	0	463.538	3.779	50	30		JHEARN
COC(=O)c1cccc(NC(=NC(=O)c2cc(C)cc(C)c2)NCCc2c(C)nn(C)c2C)c1	ZINC000032973661	569605211	/nfs/dbraw/zinc/60/52/11/569605211.db2.gz	QRDCUUMNHCJKSN-UHFFFAOYSA-N	0	0	461.566	3.881	50	30		JHEARN
C=CCn1c(=O)c(N2CCC(NC(=O)Nc3ccc(F)c(Cl)c3)CC2)nc2cccnc21	ZINC000064579437	569620263	/nfs/dbraw/zinc/62/02/63/569620263.db2.gz	OGXDFGJPOPWCNC-UHFFFAOYSA-N	0	0	456.909	3.561	50	30		JHEARN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1[N+](=O)[O-]	ZINC000033834193	569635874	/nfs/dbraw/zinc/63/58/74/569635874.db2.gz	GVXNVYPYHZWHLG-YHBQJITHSA-N	0	0	488.562	3.504	50	30		JHEARN
CC(C)n1c2ccc(S(=O)(=O)N3CCC(C(=O)Nc4cccc(C#N)c4)CC3)cc2sc1=O	ZINC000065022246	569648856	/nfs/dbraw/zinc/64/88/56/569648856.db2.gz	BWXALMOSELJDMK-UHFFFAOYSA-N	0	0	484.603	3.555	50	30		JHEARN
N#Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(-c4noc(C5CCC5)n4)cs3)CC2)cc1	ZINC000065035111	569652736	/nfs/dbraw/zinc/65/27/36/569652736.db2.gz	NWKMCNPFOKMYPO-UHFFFAOYSA-N	0	0	497.602	3.977	50	30		JHEARN
C=CCNC(=O)[C@@H](C(C)C)N1CC2=C(C1=O)[C@H](c1cccc(Oc3ccccc3)c1)NC(=O)N2CC	ZINC000034791176	569660329	/nfs/dbraw/zinc/66/03/29/569660329.db2.gz	VZEAPFBAJXUHPO-LOSJGSFVSA-N	0	0	488.588	3.988	50	30		JHEARN
C=CCNC(=O)[C@H](Cc1ccccc1)N1CC2=C(C1=O)[C@H](c1ccc(Cl)cc1)NC(=O)N2CC=C	ZINC000034791921	569660476	/nfs/dbraw/zinc/66/04/76/569660476.db2.gz	LRPUYQLJFXQBKC-URXFXBBRSA-N	0	0	490.991	3.602	50	30		JHEARN
C=CCNC(=O)[C@H](Cc1ccccc1)N1CC2=C(C1=O)[C@@H](c1ccc(Cl)cc1)NC(=O)N2CC=C	ZINC000034791923	569660489	/nfs/dbraw/zinc/66/04/89/569660489.db2.gz	LRPUYQLJFXQBKC-XUZZJYLKSA-N	0	0	490.991	3.602	50	30		JHEARN
C=CCn1c(SCC(=O)NCc2ccc(C)cc2)nc2nc(N(CC)CC)sc2c1=O	ZINC000065320078	569674435	/nfs/dbraw/zinc/67/44/35/569674435.db2.gz	CSUUPMSGAJKSEV-UHFFFAOYSA-N	0	0	457.625	3.602	50	30		JHEARN
Cc1nn(-c2ccccc2)c(C)c1SCC(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1	ZINC000035269304	569679214	/nfs/dbraw/zinc/67/92/14/569679214.db2.gz	FUFZEKQSYAANTG-UHFFFAOYSA-N	0	0	483.619	3.691	50	30		JHEARN
O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1ccc(OCc2cn3ccccc3n2)cc1	ZINC000035351411	569681657	/nfs/dbraw/zinc/68/16/57/569681657.db2.gz	BDZZSBKCUYKTRO-UHFFFAOYSA-N	0	0	489.557	3.636	50	30		JHEARN
N#Cc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc3c(c2)OCO3)c1	ZINC000067291188	569685281	/nfs/dbraw/zinc/68/52/81/569685281.db2.gz	LNZHWBRDUPZCLM-UHFFFAOYSA-N	0	0	470.510	3.776	50	30		JHEARN
CC(C)c1cc(C(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)c2cnn(C(C)C)c2n1	ZINC000035421631	569692409	/nfs/dbraw/zinc/69/24/09/569692409.db2.gz	YVPKYIKUQIQHNU-UHFFFAOYSA-N	0	0	468.583	3.859	50	30		JHEARN
N#Cc1ccccc1N1CCN2c3ccc(C(F)(F)F)cc3C[C@H](C(=O)NC[C@@H]3CCCO3)[C@@H]2C1	ZINC000035908029	569723586	/nfs/dbraw/zinc/72/35/86/569723586.db2.gz	GKHKJXIEIZTIMG-HFMPRLQTSA-N	0	0	484.522	3.740	50	30		JHEARN
Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc1	ZINC000095483301	569725193	/nfs/dbraw/zinc/72/51/93/569725193.db2.gz	MQUNNVUIRQJBKQ-QHCPKHFHSA-N	0	0	459.502	3.631	50	30		JHEARN
CCCCCCCCCn1c(N2CCN(c3ccc(OC)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000097954505	569747724	/nfs/dbraw/zinc/74/77/24/569747724.db2.gz	QAJROSGNOOGZIM-UHFFFAOYSA-N	0	0	482.629	3.509	50	30		JHEARN
CCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccc(Cl)cc1	ZINC000098023329	569749868	/nfs/dbraw/zinc/74/98/68/569749868.db2.gz	KJSSSVNDMZTHSM-QGZVFWFLSA-N	0	0	495.045	3.969	50	30		JHEARN
CCCCCCCCN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2NCCO)SC1=S	ZINC000100854795	569772447	/nfs/dbraw/zinc/77/24/47/569772447.db2.gz	GNJRTLWIHFQVSM-BMRADRMJSA-N	0	0	460.625	3.660	50	30		JHEARN
C=CCn1c2ccc(S(N)(=O)=O)cc2sc1=NC(=O)C(c1ccccc1)c1ccccc1	ZINC000100874780	569773520	/nfs/dbraw/zinc/77/35/20/569773520.db2.gz	XLIJIXJPMWJLKV-LCUIJRPUSA-N	0	0	463.584	3.796	50	30		JHEARN
CCCCCCCCn1c(N=NC(C)c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000101127411	569783840	/nfs/dbraw/zinc/78/38/40/569783840.db2.gz	ORNXRJMHOSKAJX-MYYYXRDXSA-N	0	0	455.519	3.528	50	30		JHEARN
COc1ccc(-c2cc3c4nnc(SCC(=O)Nc5ccc(C#N)cc5)n4ccn3n2)cc1	ZINC000038487013	569801662	/nfs/dbraw/zinc/80/16/62/569801662.db2.gz	OXQNDPXNPKCWLE-UHFFFAOYSA-N	0	0	455.503	3.655	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NC3CC3)N2[C@H]1c1ccc(OC)c(OC)c1	ZINC000102745204	569819699	/nfs/dbraw/zinc/81/96/99/569819699.db2.gz	GYXVYISPBLDYGS-QFIPXVFZSA-N	0	0	469.563	3.677	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NC3CC3)N2[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000102745226	569819727	/nfs/dbraw/zinc/81/97/27/569819727.db2.gz	MPQAMAFIBCVRQX-FQEVSTJZSA-N	0	0	454.508	3.568	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NC3CC3)N2[C@@H]1c1cc(OC)cc(OC)c1	ZINC000102745221	569819799	/nfs/dbraw/zinc/81/97/99/569819799.db2.gz	WSZFROSMDNKQAB-JOCHJYFZSA-N	0	0	469.563	3.677	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC3CC3)N2[C@@H]1c1cccc(OC)c1OC	ZINC000102745988	569819836	/nfs/dbraw/zinc/81/98/36/569819836.db2.gz	FYDRSVIHPQYECF-JOCHJYFZSA-N	0	0	483.590	3.924	50	30		JHEARN
CCOc1cc(C#N)ccc1O[C@H]1C(=O)N(C2CCN(C(=O)c3ccco3)CC2)[C@H]1c1cscn1	ZINC000040157709	569821636	/nfs/dbraw/zinc/82/16/36/569821636.db2.gz	BPFCOLIGZGSBRE-XZOQPEGZSA-N	0	0	492.557	3.642	50	30		JHEARN
CCOc1cc(C#N)ccc1O[C@@H]1C(=O)N(C2CCN(C(=O)c3ccco3)CC2)[C@H]1c1cscn1	ZINC000040157710	569821655	/nfs/dbraw/zinc/82/16/55/569821655.db2.gz	BPFCOLIGZGSBRE-GOTSBHOMSA-N	0	0	492.557	3.642	50	30		JHEARN
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2cc3c(cc2[N+](=O)[O-])OCCO3)c1	ZINC000040160261	569822538	/nfs/dbraw/zinc/82/25/38/569822538.db2.gz	VRFCXCFVHIBBEI-UHFFFAOYSA-N	0	0	495.513	4.000	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)c(OC)c2)cc1C	ZINC000102859387	569824791	/nfs/dbraw/zinc/82/47/91/569824791.db2.gz	VZIXPLCNEUUQRZ-AYWGPLOBSA-N	0	0	460.486	3.735	50	30		JHEARN
COc1cc(C2=NO[C@]3(c4ccccc4NC3=O)[C@H]2C(=O)c2cccs2)ccc1OCC#N	ZINC000102898473	569826679	/nfs/dbraw/zinc/82/66/79/569826679.db2.gz	XAZLUXUTSOPIRU-HYBUGGRVSA-N	0	0	459.483	3.740	50	30		JHEARN
CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000102931651	569828381	/nfs/dbraw/zinc/82/83/81/569828381.db2.gz	ZDXRHIXABFYAFF-AYWGPLOBSA-N	0	0	463.578	3.523	50	30		JHEARN
CC1(C)CS/C(=N\Cc2ccccc2)N1C(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1	ZINC000103018861	569831858	/nfs/dbraw/zinc/83/18/58/569831858.db2.gz	JJLCLAAIAXOYLI-GPSJWWCRSA-N	0	0	465.575	3.721	50	30		JHEARN
COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)c1ccccc1NC=CC(=O)C(F)(F)F	ZINC000103104857	569832860	/nfs/dbraw/zinc/83/28/60/569832860.db2.gz	CLFDVQHTHNSHID-VMPCVLLUSA-N	0	0	481.383	3.844	50	30		JHEARN
CCOC(=O)[C@@H]1[C@H](c2ccccc2)NC(=S)N[C@@]1(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000103406613	569834920	/nfs/dbraw/zinc/83/49/20/569834920.db2.gz	WYFGGVSUGAVBJA-KWBADKCTSA-N	0	0	498.367	3.542	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1F)c1ccc(Cl)cc1	ZINC000104240838	569843811	/nfs/dbraw/zinc/84/38/11/569843811.db2.gz	ZLPVEYJGKXDECX-JBCNATCCSA-N	0	0	458.917	3.623	50	30		JHEARN
CC(=O)Nc1cccc(C(=O)N=C(NC[C@H]2CCCO2)Nc2cccc(Br)c2)c1	ZINC000046132795	569844880	/nfs/dbraw/zinc/84/48/80/569844880.db2.gz	DDQULELGWPOIHD-LJQANCHMSA-N	0	0	459.344	3.784	50	30		JHEARN
COc1ccc(Cl)cc1NC(=NC(=O)c1ccc(C(F)(F)F)cc1)NCCN1CCOCC1	ZINC000046133854	569845015	/nfs/dbraw/zinc/84/50/15/569845015.db2.gz	XTSAVFXUUWBXTA-UHFFFAOYSA-N	0	0	484.906	3.898	50	30		JHEARN
N#CN=C(Nc1ccccc1)S[C@@H]1CC(=O)N(c2ccc(I)cc2)C1=O	ZINC000113481793	569861854	/nfs/dbraw/zinc/86/18/54/569861854.db2.gz	XTEVCSHWOKOLFC-OAHLLOKOSA-N	0	0	476.299	3.605	50	30		JHEARN
COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C#N)cc4)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1OC	ZINC000137523414	569864984	/nfs/dbraw/zinc/86/49/84/569864984.db2.gz	PLRXHJNRIGJJLF-SGIRGMQISA-N	0	0	485.496	3.635	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccccc1	ZINC000169620961	569868424	/nfs/dbraw/zinc/86/84/24/569868424.db2.gz	JKBLWFSUMNMWEU-WWPVKYPJSA-N	0	0	461.514	3.629	50	30		JHEARN
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000169693566	569871445	/nfs/dbraw/zinc/87/14/45/569871445.db2.gz	SCCHKZZHAYOHRT-STJTYLQHSA-N	0	0	456.495	3.550	50	30		JHEARN
Cc1cccn2c1nc(Sc1ccccc1)c(/C=N/c1ccc(S(N)(=O)=O)cc1)c2=O	ZINC000170621876	569873201	/nfs/dbraw/zinc/87/32/01/569873201.db2.gz	RDQLMWVXBRATIP-ZVHZXABRSA-N	0	0	450.545	3.552	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3cccs3)C2)[C@@H]1c1ccccc1C	ZINC000217604468	569880513	/nfs/dbraw/zinc/88/05/13/569880513.db2.gz	HMGCNXMRZAIPFU-ZLGUVYLKSA-N	0	0	451.544	3.990	50	30		JHEARN
CCOc1ccc([C@@H]2[C@H](C(=O)OC)C(=O)C(C(=O)OC)[C@@H](c3ccc(C#N)cc3)C2(C#N)C#N)cc1	ZINC000221572572	569883744	/nfs/dbraw/zinc/88/37/44/569883744.db2.gz	MAIWVGLDMMNKHL-YTFSRNRJSA-N	0	0	485.496	3.646	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cc(Cl)c(O)c(OC)c1	ZINC000239235703	570049690	/nfs/dbraw/zinc/04/96/90/570049690.db2.gz	WNOWJXMUURPORJ-WOVYWWTOSA-N	0	0	477.941	3.619	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc2c(c1)OCO2	ZINC000239339219	570051105	/nfs/dbraw/zinc/05/11/05/570051105.db2.gz	LVZAWGXKFNVHAI-ZTHZXAOBSA-N	0	0	467.518	3.514	50	30		JHEARN
Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCO3)c1C#N	ZINC000239377581	570051319	/nfs/dbraw/zinc/05/13/19/570051319.db2.gz	OCJYVEOENNFZGZ-IRLDBZIGSA-N	0	0	464.566	3.702	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(N(C)C)cc1	ZINC000239412576	570051807	/nfs/dbraw/zinc/05/18/07/570051807.db2.gz	SWOQGWSKBZGDIY-LDLFBNOTSA-N	0	0	466.578	3.851	50	30		JHEARN
N#Cc1ccccc1N1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NC3CCCCC3)[C@H]2C1	ZINC000247662621	570068707	/nfs/dbraw/zinc/06/87/07/570068707.db2.gz	UGOQLXKXZNPJME-WIOPSUGQSA-N	0	0	459.550	3.783	50	30		JHEARN
COc1cc2c(cc1/C=C1/SC(=Nc3ccccc3)N(CCCN3CCOCC3)C1=O)OCO2	ZINC000252327503	570079964	/nfs/dbraw/zinc/07/99/64/570079964.db2.gz	ILVMJPXSWREJPR-ZQXLJOGCSA-N	0	0	481.574	3.750	50	30		JHEARN
COC(=O)C1=C(N)n2c(=O)c(=Cc3ccc(C(C)C)cc3)sc2=C(C#N)[C@H]1c1ccc(C(C)C)cc1	ZINC000252675919	570093431	/nfs/dbraw/zinc/09/34/31/570093431.db2.gz	VKZJERGLTYMWTL-XMMPIXPASA-N	0	0	499.636	3.757	50	30		JHEARN
COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C\c2cccnc2)C4=O)cc2c1OCCO2	ZINC000263585843	570171388	/nfs/dbraw/zinc/17/13/88/570171388.db2.gz	NEBALBXHONNDTO-DUPIZPNJSA-N	0	0	457.438	3.919	50	30	biogenic	JHEARN
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000009123659	124031655	/nfs/dbraw/zinc/03/16/55/124031655.db2.gz	AEDJYONUYZYFJO-IUKMQXEJSA-N	0	0	494.588	3.626	50	30		JHEARN
O=C(OC[C@@H]1C=C(OC(=O)c2ccccc2)C(=O)[C@@H](OC(=O)c2ccccc2)O1)c1ccccc1	ZINC000001567721	194128129	/nfs/dbraw/zinc/12/81/29/194128129.db2.gz	NOKKFSNWQIZOKQ-KDYSTLNUSA-N	0	0	472.449	3.735	50	30		JHEARN
CCc1c(C#N)c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2c1C(=O)CC(C)(C)C2	ZINC000002890669	194167453	/nfs/dbraw/zinc/16/74/53/194167453.db2.gz	NMAJLIJOSWGPGD-UHFFFAOYSA-N	0	0	451.548	3.808	50	30		JHEARN
CCOc1cc(/C=N/n2cnnc2)cc(Br)c1OCCOc1ccccc1OC	ZINC000002958103	194180547	/nfs/dbraw/zinc/18/05/47/194180547.db2.gz	LGWRFCVCBVWWGJ-WYMPLXKRSA-N	0	0	461.316	3.788	50	30		JHEARN
N#Cc1ccc(NC(=O)COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(F)cc2)cc1	ZINC000003285020	194264142	/nfs/dbraw/zinc/26/41/42/194264142.db2.gz	HSIHCDQLVPIGAA-DEOSSOPVSA-N	0	0	484.487	3.702	50	30		JHEARN
COc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)Nc2ccc(C#N)cc2)cc1OC	ZINC000003392983	194311778	/nfs/dbraw/zinc/31/17/78/194311778.db2.gz	SULYZMRVKPVDND-UHFFFAOYSA-N	0	0	465.487	3.685	50	30		JHEARN
O=[N+]([O-])c1ccc(N=NCc2cc(Br)ccc2OS(=O)(=O)c2ccccc2)nc1	ZINC000004082499	194376003	/nfs/dbraw/zinc/37/60/03/194376003.db2.gz	CYBOEDAWKQPSDY-SRZZPIQSSA-N	0	0	477.296	3.966	50	30		JHEARN
C=CCNC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Br)cc1	ZINC000008452776	194452196	/nfs/dbraw/zinc/45/21/96/194452196.db2.gz	NOEOFSFKUAEUSM-UHFFFAOYSA-N	0	0	457.777	3.596	50	30		JHEARN
Cc1ccc(NC(=O)/C(C#N)=c2/s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2-c2ccccc2)cc1C	ZINC000009159025	194575495	/nfs/dbraw/zinc/57/54/95/194575495.db2.gz	BORBOWXFMRBBLY-AATFJMSOSA-N	0	0	496.548	3.566	50	30		JHEARN
Cc1ccc(NC(=O)/C(C#N)=c2/s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2-c2ccccc2)cc1C	ZINC000009356575	194711697	/nfs/dbraw/zinc/71/16/97/194711697.db2.gz	QTTQRDNNKBEYCC-AATFJMSOSA-N	0	0	496.548	3.566	50	30		JHEARN
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)CC1	ZINC000009780824	194959186	/nfs/dbraw/zinc/95/91/86/194959186.db2.gz	BMMBWNUNLOOXSS-HXUWFJFHSA-N	0	0	494.642	3.975	50	30		JHEARN
Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)c1C#N	ZINC000012623778	195058454	/nfs/dbraw/zinc/05/84/54/195058454.db2.gz	FJLKBKYMLQZDAB-INIZCTEOSA-N	0	0	481.534	3.665	50	30		JHEARN
CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccccc3OC)CC(=O)N2CC)cc1	ZINC000012628613	195060980	/nfs/dbraw/zinc/06/09/80/195060980.db2.gz	ZIYJGHZSSNMJDV-OAFDPHIXSA-N	0	0	455.536	3.852	50	30		JHEARN
C[C@H](Sc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N)C(=O)N(C)[C@H]1CCS(=O)(=O)C1	ZINC000012634788	195066352	/nfs/dbraw/zinc/06/63/52/195066352.db2.gz	YFXNSCCZGFELPK-RYUDHWBXSA-N	0	0	489.566	3.827	50	30		JHEARN
C=CCN(Cc1ccc(Cl)s1)C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1	ZINC000012694398	195089549	/nfs/dbraw/zinc/08/95/49/195089549.db2.gz	ZMFNUVMTYGVLKQ-UHFFFAOYSA-N	0	0	497.038	3.948	50	30		JHEARN
CC(=O)Nc1cccc(CN2C(=O)[C@H](Oc3cccc([N+](=O)[O-])c3)[C@H]2c2ccc(C#N)cc2)c1	ZINC000058064269	195364082	/nfs/dbraw/zinc/36/40/82/195364082.db2.gz	QJPMGFQCWBQGMC-DNQXCXABSA-N	0	0	456.458	3.956	50	30		JHEARN
CCOc1cc([C@H]2C(=C(O)C3CC3)C(=O)C(=O)N2c2ccc3c(c2)OCCO3)ccc1OC	ZINC000058306436	195376713	/nfs/dbraw/zinc/37/67/13/195376713.db2.gz	IHKCVDOAMPNEMQ-QFIPXVFZSA-N	0	0	451.475	3.744	50	30		JHEARN
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC(C)C)cc2)cc1	ZINC000102374147	130124103	/nfs/dbraw/zinc/12/41/03/130124103.db2.gz	MDVBIWRCJBDGLQ-NXLSWJSLSA-N	0	0	464.562	3.536	50	30		JHEARN
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)c(C)c1	ZINC000102489872	130144105	/nfs/dbraw/zinc/14/41/05/130144105.db2.gz	HXFUENUJEMBOFJ-NPJIAGGLSA-N	0	0	493.604	3.713	50	30		JHEARN
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000102490180	130144403	/nfs/dbraw/zinc/14/44/03/130144403.db2.gz	SQWMBUZXBZZGFH-SBXHHDGASA-N	0	0	482.552	3.759	50	30		JHEARN
O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1	ZINC000102508777	130163041	/nfs/dbraw/zinc/16/30/41/130163041.db2.gz	ZLUBUQNHIFPJOT-HOGKFDNTSA-N	0	0	466.921	3.840	50	30		JHEARN
COc1ccc(OC)c([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccco2)c1	ZINC000102581464	130216455	/nfs/dbraw/zinc/21/64/55/130216455.db2.gz	YTHWLPINFJFTSA-MRJHHRETSA-N	0	0	464.430	3.827	50	30		JHEARN
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@H]3c3cccc(Cl)c3)oc21	ZINC000102642377	130229029	/nfs/dbraw/zinc/22/90/29/130229029.db2.gz	AUYPLLUZGBLSGO-MOBKVPTQSA-N	0	0	496.947	3.849	50	30		JHEARN
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2OC)nc1C	ZINC000102696626	130243198	/nfs/dbraw/zinc/24/31/98/130243198.db2.gz	GVWANAFIIUZKGB-SELCWUDQSA-N	0	0	464.499	3.873	50	30		JHEARN
CCOc1cc([C@H]2C(C(=O)c3ccc(OC(C)C)c(C)c3)=C(O)C(=O)N2CCOC)ccc1O	ZINC000102702206	130248315	/nfs/dbraw/zinc/24/83/15/130248315.db2.gz	GRGBRUWUFWKXFY-AYWGPLOBSA-N	0	0	469.534	3.955	50	30		JHEARN
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3C)[C@H]2c2ccc(O)cc2)nc1C	ZINC000102703509	130249198	/nfs/dbraw/zinc/24/91/98/130249198.db2.gz	BLCYPBGZJZXAQB-LFVOPCPISA-N	0	0	494.525	3.887	50	30		JHEARN
COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc(OC)c1OC	ZINC000102722956	130267879	/nfs/dbraw/zinc/26/78/79/130267879.db2.gz	UDGLXJBBHKUKRM-HOGKFDNTSA-N	0	0	460.486	3.729	50	30		JHEARN
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)cc1	ZINC000102857846	130327596	/nfs/dbraw/zinc/32/75/96/130327596.db2.gz	JZCJXFIFMDDLCD-YMMFOPJESA-N	0	0	484.508	3.814	50	30		JHEARN
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1	ZINC000102873723	130345679	/nfs/dbraw/zinc/34/56/79/130345679.db2.gz	SVQMEAOGMUGEOD-HOGKFDNTSA-N	0	0	454.954	3.792	50	30		JHEARN
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(Cl)c2)c1C	ZINC000102877383	130350324	/nfs/dbraw/zinc/35/03/24/130350324.db2.gz	UCIZWGYKAMVIGF-OBVHCKHUSA-N	0	0	496.951	3.780	50	30		JHEARN
COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)c1	ZINC000102882690	130361292	/nfs/dbraw/zinc/36/12/92/130361292.db2.gz	VZKVDHJAAZZCAW-VAGBDARLSA-N	0	0	473.529	3.727	50	30		JHEARN
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@H]3c3ccc(Cl)cc3)oc21	ZINC000102882660	130361382	/nfs/dbraw/zinc/36/13/82/130361382.db2.gz	SSUHNERLUFIEAK-MOBKVPTQSA-N	0	0	496.947	3.849	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1ccc(O)cc1)c1ccc2c(c1)OCCO2	ZINC000102890333	130371719	/nfs/dbraw/zinc/37/17/19/130371719.db2.gz	YBALACCOPAMBIN-SBXHHDGASA-N	0	0	457.482	3.828	50	30		JHEARN
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(O)c(OC)c2)cc1	ZINC000102892985	130375298	/nfs/dbraw/zinc/37/52/98/130375298.db2.gz	YRIWHPQLKQLAFY-MOBKVPTQSA-N	0	0	455.507	3.648	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCOC)cc1OCC	ZINC000102926917	130398941	/nfs/dbraw/zinc/39/89/41/130398941.db2.gz	MBMVEIFQNPHHKQ-YMMFOPJESA-N	0	0	481.545	3.876	50	30		JHEARN
C#CCOC[C@@H](O)CN(CCOC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(C)cc1	ZINC000036303081	518299736	/nfs/dbraw/zinc/29/97/36/518299736.db2.gz	VSIZVRORLMSHBC-DEOSSOPVSA-N	0	0	477.605	3.995	50	30		JHEARN
C#CCOC[C@@H](O)CN(CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1	ZINC000036304684	518299816	/nfs/dbraw/zinc/29/98/16/518299816.db2.gz	ROJMAGWPGDYFDP-DEOSSOPVSA-N	0	0	463.578	3.741	50	30		JHEARN
C#CCOc1cc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3ccccc3)n2)ccc1OC	ZINC000015868016	518319983	/nfs/dbraw/zinc/31/99/83/518319983.db2.gz	KFZUBDXXOBIDJF-IBGZPJMESA-N	0	0	466.501	3.527	50	30		JHEARN
C#CCOc1ccc([C@@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccc(C)cc2)n3C)cc1OC	ZINC000046017167	518327592	/nfs/dbraw/zinc/32/75/92/518327592.db2.gz	GDTGGYIIEMPQJV-IBGZPJMESA-N	0	0	475.570	3.876	50	30		JHEARN
C#CCOc1ccc([C@@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccc(F)cc2)n3C)cc1OC	ZINC000046017540	518327923	/nfs/dbraw/zinc/32/79/23/518327923.db2.gz	SJRMTWRFSATNDJ-SFHVURJKSA-N	0	0	479.533	3.706	50	30		JHEARN
C#CCOc1ccc([C@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccc(F)cc2)n3C)cc1OC	ZINC000046017543	518329967	/nfs/dbraw/zinc/32/99/67/518329967.db2.gz	SJRMTWRFSATNDJ-GOSISDBHSA-N	0	0	479.533	3.706	50	30		JHEARN
C#CCOc1cccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3ccc(C)cc3)n2)c1	ZINC000021726713	518332803	/nfs/dbraw/zinc/33/28/03/518332803.db2.gz	XBQBRXGBTPCEAB-OAQYLSRUSA-N	0	0	450.502	3.827	50	30		JHEARN
C#CCn1c2c(cccc2F)s/c1=N\C(=O)c1ccc(S(=O)(=O)N(C)Cc2ccco2)cc1	ZINC000010131608	518340752	/nfs/dbraw/zinc/34/07/52/518340752.db2.gz	LAXOLJKJUORYMC-BZZOAKBMSA-N	0	0	483.546	3.630	50	30		JHEARN
C=C(C)COc1ccc2c(C)c(CC(=O)N3CCN(c4ccccc4OC)CC3)c(=O)oc2c1	ZINC000009418937	518614430	/nfs/dbraw/zinc/61/44/30/518614430.db2.gz	HXFLZLSFTTZSCN-UHFFFAOYSA-N	0	0	462.546	3.956	50	30		JHEARN
C=C(Cl)CSc1nnc(CCNC(=O)c2n[nH]c3c2CCCC3)n1-c1ccc(F)cc1	ZINC000012218017	518650531	/nfs/dbraw/zinc/65/05/31/518650531.db2.gz	BZSGKWCRAVYNBV-UHFFFAOYSA-N	0	0	460.966	3.825	50	30		JHEARN
C=C(Cl)CSc1nnc(CNC(=O)[C@@H]2CCOC(C)(C)C2)n1-c1ccc(OC)cc1	ZINC000014994831	518652365	/nfs/dbraw/zinc/65/23/65/518652365.db2.gz	HILOKCXTFJQUOR-OAHLLOKOSA-N	0	0	450.992	3.942	50	30		JHEARN
C=CCC[C@@H](O)CN(CCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(OC)c1	ZINC000036308931	518714972	/nfs/dbraw/zinc/71/49/72/518714972.db2.gz	FJUJCHPENAQJOB-YKSBVNFPSA-N	0	0	488.650	3.537	50	30		JHEARN
C=CCN(C(=O)[C@@H]1CC(=O)N(C2CCCC2)C1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1	ZINC000009466328	518735954	/nfs/dbraw/zinc/73/59/54/518735954.db2.gz	WLROPEACNPFGLS-QGZVFWFLSA-N	0	0	473.620	3.524	50	30		JHEARN
C=CCN(CC(=O)NCc1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1	ZINC000009506720	518755100	/nfs/dbraw/zinc/75/51/00/518755100.db2.gz	SIFCOKKZKVJNOB-UHFFFAOYSA-N	0	0	476.904	3.861	50	30		JHEARN
C=CCN(CC(=O)Nc1ccc(Br)c(C)c1)S(=O)(=O)c1ccc(OC)cc1	ZINC000021471723	518756960	/nfs/dbraw/zinc/75/69/60/518756960.db2.gz	LVDBWTZGOHIKFB-UHFFFAOYSA-N	0	0	453.358	3.582	50	30		JHEARN
C=CCN(CC(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)cc1)C(=O)C1CCC1	ZINC000036013354	518757827	/nfs/dbraw/zinc/75/78/27/518757827.db2.gz	YUZRIRITYHMDKL-UHFFFAOYSA-N	0	0	478.568	3.541	50	30		JHEARN
C=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2)n1CC=C)C(=O)c1ccc2c(c1)OCO2	ZINC000036031337	518793778	/nfs/dbraw/zinc/79/37/78/518793778.db2.gz	SDQSXSDPTRZSAI-UHFFFAOYSA-N	0	0	479.558	3.600	50	30		JHEARN
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)N2CCOCC2)ccc1Cl	ZINC000009316833	518810581	/nfs/dbraw/zinc/81/05/81/518810581.db2.gz	CKODGXPUIRGBFA-UHFFFAOYSA-N	0	0	455.363	3.847	50	30		JHEARN
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NC[C@H]2COc3ccccc3O2)c1	ZINC000009952208	518818330	/nfs/dbraw/zinc/81/83/30/518818330.db2.gz	JKCTZZOIMJBHDB-NRFANRHFSA-N	0	0	464.543	3.638	50	30		JHEARN
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccccc2C#N)c1	ZINC000009385722	518818438	/nfs/dbraw/zinc/81/84/38/518818438.db2.gz	XXEIKJHWPNAFCJ-UHFFFAOYSA-N	0	0	475.526	3.735	50	30		JHEARN
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N(CC)CC(=O)NCc2cccs2)c1	ZINC000014867761	518818612	/nfs/dbraw/zinc/81/86/12/518818612.db2.gz	BNDCEDCNDNACRV-UHFFFAOYSA-N	0	0	497.642	3.908	50	30		JHEARN
C=CCN1C(=O)[C@@]2(SC1=S)[C@@H](c1ccco1)CN(C)[C@@]21c2cc(Cl)ccc2N(C)C1=O	ZINC000020572756	518845977	/nfs/dbraw/zinc/84/59/77/518845977.db2.gz	ABRCIZNUNFFRMD-RTOPAQNCSA-N	0	0	474.007	3.619	50	30		JHEARN
C=CCN1C(=O)[C@](O)(CC(=O)c2cc(Br)c(Br)o2)c2ccccc21	ZINC000010059215	518849721	/nfs/dbraw/zinc/84/97/21/518849721.db2.gz	OWNOFOHSYBKJNQ-KRWDZBQOSA-N	0	0	455.102	3.798	50	30		JHEARN
C=CCN1C2=C(C(=O)N([C@H](Cc3ccccc3)C(=O)NCC(C)C)C2)[C@H](c2ccc(C)cc2)NC1=O	ZINC000035969774	518856903	/nfs/dbraw/zinc/85/69/03/518856903.db2.gz	YJOFCQXUXUFQKB-BVAGGSTKSA-N	0	0	486.616	3.727	50	30		JHEARN
C=CCNC(=O)[C@@H](CC(C)C)N1CC2=C(C1=O)[C@@H](c1ccccc1C(F)(F)F)NC(=O)N2CC	ZINC000034791480	518916285	/nfs/dbraw/zinc/91/62/85/518916285.db2.gz	XXOPWDJMIWEDLW-YLJYHZDGSA-N	0	0	478.515	3.605	50	30		JHEARN
C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)C1	ZINC000008869639	518929627	/nfs/dbraw/zinc/92/96/27/518929627.db2.gz	ZUKPNGHRWDWDCY-AWEZNQCLSA-N	0	0	462.333	3.666	50	30		JHEARN
C=CCNC(=O)[C@H]1CCCN(C(=O)c2cccc(NS(=O)(=O)c3ccc(C(C)C)cc3)c2)C1	ZINC000021710495	518930107	/nfs/dbraw/zinc/93/01/07/518930107.db2.gz	DTMOCDXCPIIZHH-NRFANRHFSA-N	0	0	469.607	3.765	50	30		JHEARN
C=CCNc1nc(C(=O)OCC(=O)Nc2sc3c(c2C(=O)OCC)CC[C@@H](C)C3)cs1	ZINC000009587172	518962278	/nfs/dbraw/zinc/96/22/78/518962278.db2.gz	JOZCOLBFQXGDQO-GFCCVEGCSA-N	0	0	463.581	3.900	50	30		JHEARN
C=CCNc1nnc(SCC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)s1	ZINC000016043935	518966105	/nfs/dbraw/zinc/96/61/05/518966105.db2.gz	XIRKJRMQZIHRHK-UHFFFAOYSA-N	0	0	475.621	3.692	50	30		JHEARN
C=CCOC[C@@H](O)CN(Cc1ccccc1Cl)C[C@@H]1CC(c2ccc3c(c2)OCO3)=NO1	ZINC000036146629	518988409	/nfs/dbraw/zinc/98/84/09/518988409.db2.gz	UFJYKXFJYARCBW-PMACEKPBSA-N	0	0	458.942	3.627	50	30		JHEARN
C=CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)OC)C2=O)cc1Br	ZINC000009261191	519001891	/nfs/dbraw/zinc/00/18/91/519001891.db2.gz	KKMPSZHBYPYXRY-KPKJPENVSA-N	0	0	491.157	3.986	50	30		JHEARN
C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCOC)[C@@]23c2ccccc2N(CC)C3=O)cc1C	ZINC000009557610	519021575	/nfs/dbraw/zinc/02/15/75/519021575.db2.gz	LVVQOHCJBDLSJE-NDEPHWFRSA-N	0	0	490.556	3.695	50	30		JHEARN
C=CCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)/C=C/c2ccc(C(N)=O)cc2)cc1OC	ZINC000013008660	519033543	/nfs/dbraw/zinc/03/35/43/519033543.db2.gz	LTGDOWKBDMAPBG-XAYKGCCJSA-N	0	0	450.535	3.580	50	30		JHEARN
C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)cc1OC	ZINC000016742315	519047444	/nfs/dbraw/zinc/04/74/44/519047444.db2.gz	IFQKDXXZUQNUEZ-RUZDIDTESA-N	0	0	490.556	3.634	50	30		JHEARN
C=CCOc1cccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)c1	ZINC000020308617	519060773	/nfs/dbraw/zinc/06/07/73/519060773.db2.gz	FMDODIFLUKCCIK-RUZDIDTESA-N	0	0	474.557	3.934	50	30		JHEARN
C=CCOc1ccccc1/C=C1\SC(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)=NC1=O	ZINC000009161198	519065012	/nfs/dbraw/zinc/06/50/12/519065012.db2.gz	FVFQWMUTRFZRRP-PGMHBOJBSA-N	0	0	450.520	3.952	50	30		JHEARN
C=CCn1c(-c2ccc(OC)cc2)nn(CN(CCCC)[C@@H]2CCS(=O)(=O)C2)c1=S	ZINC000012884381	519151052	/nfs/dbraw/zinc/15/10/52/519151052.db2.gz	WJXBAHCODZJIDO-GOSISDBHSA-N	0	0	450.630	3.522	50	30		JHEARN
C=CCn1c(=O)c2ccc(Cl)cc2nc1SCC(=O)N1CCN(Cc2ccccc2)CC1	ZINC000022405903	519160926	/nfs/dbraw/zinc/16/09/26/519160926.db2.gz	LIPVAEJMXPFWKY-UHFFFAOYSA-N	0	0	469.010	3.672	50	30		JHEARN
C=CCn1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)c1C	ZINC000021554825	519171471	/nfs/dbraw/zinc/17/14/71/519171471.db2.gz	FKILLVYORTUWSJ-UHFFFAOYSA-N	0	0	480.634	3.698	50	30		JHEARN
C=CCn1c(CC(=O)Nc2ccc(C)c(C)c2)nnc1SCC(=O)N1CCc2ccccc21	ZINC000009263719	519174808	/nfs/dbraw/zinc/17/48/08/519174808.db2.gz	OYRQHNIVAUTNEQ-UHFFFAOYSA-N	0	0	461.591	3.944	50	30		JHEARN
C=CCn1c(CC(=O)Nc2cccc(SC)c2)nnc1SCc1nc2ccccc2c(=O)[nH]1	ZINC000067189991	519175530	/nfs/dbraw/zinc/17/55/30/519175530.db2.gz	WNRPXIWHEZFHKJ-UHFFFAOYSA-N	0	0	478.603	3.896	50	30		JHEARN
C=CCn1c(CNC(=O)c2ccc(F)cc2)nnc1SCC(=O)Nc1cc(C)ccc1OC	ZINC000016361413	519181094	/nfs/dbraw/zinc/18/10/94/519181094.db2.gz	KHDRDGNNVAVYBX-UHFFFAOYSA-N	0	0	469.542	3.581	50	30		JHEARN
C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)c1ccc(C#N)cc1	ZINC000009328321	519181115	/nfs/dbraw/zinc/18/11/15/519181115.db2.gz	KIDAJJAHDVBXGD-UHFFFAOYSA-N	0	0	451.939	3.894	50	30		JHEARN
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(CC)cc1	ZINC000009260476	519181827	/nfs/dbraw/zinc/18/18/27/519181827.db2.gz	HGLWIYDGGWHRKF-UHFFFAOYSA-N	0	0	465.579	3.696	50	30		JHEARN
C=CCn1c(Cc2ccc(OC)cc2)nnc1S[C@H](C)C(=O)Nc1ccc2c(c1)OCO2	ZINC000009303639	519191490	/nfs/dbraw/zinc/19/14/90/519191490.db2.gz	YNCCKCVQVJAJIN-OAHLLOKOSA-N	0	0	452.536	3.912	50	30		JHEARN
C=CCn1c(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)nnc1[C@@H]1COc2ccccc2O1	ZINC000009379150	519202807	/nfs/dbraw/zinc/20/28/07/519202807.db2.gz	GISHUPLEPSYREH-QFIPXVFZSA-N	0	0	495.580	3.557	50	30		JHEARN
C=CCn1c(SCC(=O)N2CCN(C(=O)OCC)CC2)nnc1-c1ccc(C(C)(C)C)cc1	ZINC000009961982	519202843	/nfs/dbraw/zinc/20/28/43/519202843.db2.gz	ZFIZVAWPELFGNU-UHFFFAOYSA-N	0	0	471.627	3.821	50	30		JHEARN
C=CCn1c(SCC(=O)NC(=O)NCc2ccco2)nc2scc(-c3ccco3)c2c1=O	ZINC000009509012	519204557	/nfs/dbraw/zinc/20/45/57/519204557.db2.gz	XNWALLLOCXGPEP-UHFFFAOYSA-N	0	0	470.532	3.615	50	30		JHEARN
C=CCn1c(SCC(=O)NCCc2ccc(OC)c(OC)c2)nc2c3ccccc3[nH]c2c1=O	ZINC000010245357	519205539	/nfs/dbraw/zinc/20/55/39/519205539.db2.gz	DYBCOOMNYNHAKT-UHFFFAOYSA-N	0	0	478.574	3.532	50	30		JHEARN
C=CCn1c(SCC(=O)N[C@H](C)C(=O)NCCC)nc2scc(-c3ccc(C)cc3)c2c1=O	ZINC000011019425	519209471	/nfs/dbraw/zinc/20/94/71/519209471.db2.gz	JMTFHVBCFZRRTB-MRXNPFEDSA-N	0	0	484.647	3.742	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccc(OC)cc1	ZINC000006157206	519217491	/nfs/dbraw/zinc/21/74/91/519217491.db2.gz	FERDYAGWNLODEM-UHFFFAOYSA-N	0	0	465.579	3.707	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1	ZINC000009261756	519224353	/nfs/dbraw/zinc/22/43/53/519224353.db2.gz	HTGCHEZFXGUHOJ-GOSISDBHSA-N	0	0	479.606	3.932	50	30		JHEARN
C=CCn1c(SCc2ncc(-c3cccc(Cl)c3)o2)nnc1[C@@H]1CCS(=O)(=O)C1	ZINC000025208660	519248482	/nfs/dbraw/zinc/24/84/82/519248482.db2.gz	ZISWSWLJZMQBOK-CQSZACIVSA-N	0	0	450.973	3.967	50	30		JHEARN
C=CCn1c(S[C@@H](C)C(=O)N2CCNC2=O)nc2scc(-c3ccc(C)cc3)c2c1=O	ZINC000021664787	519250018	/nfs/dbraw/zinc/25/00/18/519250018.db2.gz	MOLZCNHAMHWGJB-AWEZNQCLSA-N	0	0	454.577	3.652	50	30		JHEARN
C=CCn1c2ccccc2n(Cc2ccc(C(=O)NCCc3ccccc3C)cc2)c(=O)c1=O	ZINC000032977974	519265834	/nfs/dbraw/zinc/26/58/34/519265834.db2.gz	IVDKJMTWVDNSJR-UHFFFAOYSA-N	0	0	453.542	3.678	50	30		JHEARN
CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(Cc3nc4ccccc4[nH]3)CC2)C1=O	ZINC000011789397	519339192	/nfs/dbraw/zinc/33/91/92/519339192.db2.gz	ZPSUOXJHELZCGE-NDEPHWFRSA-N	0	0	469.589	3.722	50	30		JHEARN
CC#CCN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CCN(Cc3ccc(F)cc3F)CC2)C1=O	ZINC000011840299	519340019	/nfs/dbraw/zinc/34/00/19/519340019.db2.gz	HAJITYKDQYSXSX-SANMLTNESA-N	0	0	469.507	3.873	50	30		JHEARN
CC(C)Cn1c(=O)[nH]c(=O)c2c1NC(c1ccc(F)cc1)=NC2(C(F)(F)F)C(F)(F)F	ZINC000012401543	519483074	/nfs/dbraw/zinc/48/30/74/519483074.db2.gz	KSZZUBUPEUCUOC-UHFFFAOYSA-N	0	0	452.330	3.524	50	30		JHEARN
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N([C@@H]3CCS(=O)(=O)C3)[C@@H]2c2ccccc2F)cc1	ZINC000011913783	519762308	/nfs/dbraw/zinc/76/23/08/519762308.db2.gz	HLAJWIZSXPEGPG-VGOFRKELSA-N	0	0	487.549	3.626	50	30		JHEARN
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1C	ZINC000020561864	520254896	/nfs/dbraw/zinc/25/48/96/520254896.db2.gz	RAANMZJSQKEBOM-SAWYMBPVSA-N	0	0	455.551	3.578	50	30		JHEARN
CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OCC)cc1	ZINC000020561852	520254909	/nfs/dbraw/zinc/25/49/09/520254909.db2.gz	HUYPFNZYJFMTMZ-POCHDABASA-N	0	0	485.577	3.668	50	30		JHEARN
CC1(C)CC2=C(C(=O)C1)[C@](NC(=O)c1ccncc1)(C(F)(F)F)C(=O)N2CCc1ccccc1	ZINC000012402185	520289832	/nfs/dbraw/zinc/28/98/32/520289832.db2.gz	QBYLYLIFQNYNJQ-XMMPIXPASA-N	0	0	471.479	3.841	50	30		JHEARN
CCOC(=O)C1=C(N)N(c2cccc([N+](=O)[O-])c2)C2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(O)c1	ZINC000000713950	520529837	/nfs/dbraw/zinc/52/98/37/520529837.db2.gz	MZECMCIJASRYJR-OAQYLSRUSA-N	0	0	479.489	3.653	50	30		JHEARN
CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc(OC)c(O)c(OC)c2)C1=O	ZINC000009295962	520532414	/nfs/dbraw/zinc/53/24/14/520532414.db2.gz	YRXBXJHZHUVTDZ-PDGQHHTCSA-N	0	0	469.515	3.579	50	30		JHEARN
CCCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc3c(c1)C[C@@H](C)O3)=C(O)C(=O)N2CCOC	ZINC000009557569	520601021	/nfs/dbraw/zinc/60/10/21/520601021.db2.gz	UJKPPWYISRGIRB-JYRCXFKTSA-N	0	0	490.556	3.536	50	30		JHEARN
CC1(C)S/C(=N/N=C/c2ccc(OS(=O)(=O)c3ccc(Br)cc3)cc2)NC1=O	ZINC000008387077	520617327	/nfs/dbraw/zinc/61/73/27/520617327.db2.gz	ORJHSNFUZJVRRB-RGVLZGJSSA-N	0	0	482.381	3.548	50	30		JHEARN
CC[NH+](CC)CCN1C(=O)C(=O)C(=C([O-])c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(Cl)cc1	ZINC000009233307	520647723	/nfs/dbraw/zinc/64/77/23/520647723.db2.gz	FWSTZVJRIKPDRK-PGVNHDJNSA-N	0	0	487.984	3.835	50	30		JHEARN
CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCCOC)ccc1O	ZINC000009019869	520774955	/nfs/dbraw/zinc/77/49/55/520774955.db2.gz	YMEFQNIJNIHBRI-JOCHJYFZSA-N	0	0	455.507	3.723	50	30		JHEARN
CC1([N+](=O)[O-])C(Br)=C(Br)C(=O)C(Br)=C1Br	ZINC000004262011	520780370	/nfs/dbraw/zinc/78/03/70/520780370.db2.gz	KKWDBDVGMIDKLP-UHFFFAOYSA-N	0	0	468.721	3.607	50	30		JHEARN
CCOc1cc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2cc(C)on2)ccc1O	ZINC000009312741	520783094	/nfs/dbraw/zinc/78/30/94/520783094.db2.gz	IDYNJJQQVJXZNH-NRFANRHFSA-N	0	0	450.447	3.879	50	30		JHEARN
CCN(CC)S(=O)(=O)c1ccc2oc(SCC(=O)N(CCC#N)c3ccccc3)nc2c1	ZINC000003224363	520817154	/nfs/dbraw/zinc/81/71/54/520817154.db2.gz	CZKHJHZDJFIORT-UHFFFAOYSA-N	0	0	472.592	3.897	50	30		JHEARN
CCOc1ccc(N2C(=O)c3ccc(C(=O)O[C@H](C)C(=O)NC4(C#N)CCCCC4)cc3C2=O)cc1	ZINC000011175098	521040563	/nfs/dbraw/zinc/04/05/63/521040563.db2.gz	KHOVURNJJBIWFT-QGZVFWFLSA-N	0	0	489.528	3.774	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCOC)cc1OC	ZINC000009086273	521238917	/nfs/dbraw/zinc/23/89/17/521238917.db2.gz	KYGSFQZBELTJMI-JOCHJYFZSA-N	0	0	455.507	3.717	50	30		JHEARN
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2OC)c1C	ZINC000009292880	521360565	/nfs/dbraw/zinc/36/05/65/521360565.db2.gz	LATFXVWNKKHDCN-HSZRJFAPSA-N	0	0	489.528	3.990	50	30		JHEARN
CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)c1	ZINC000009358336	521425006	/nfs/dbraw/zinc/42/50/06/521425006.db2.gz	PQBBCIYKZNYHJX-DEOSSOPVSA-N	0	0	489.528	3.722	50	30		JHEARN
CCOC(=O)c1ccc(/N=C2\S/C(=C/c3cccc(OCC(=O)OC)c3)C(=O)N2C)cc1	ZINC000009260779	521463880	/nfs/dbraw/zinc/46/38/80/521463880.db2.gz	BIROBCSGOGGYDC-CUFOLSQRSA-N	0	0	454.504	3.649	50	30		JHEARN
CCN1C(=O)[C@@H](CC(=O)Nc2ccc(I)cc2)S/C1=N\C1CCCC1	ZINC000009763655	521529729	/nfs/dbraw/zinc/52/97/29/521529729.db2.gz	GEISUQPZMGOCAK-XAIYEJPOSA-N	0	0	471.364	3.882	50	30		JHEARN
CCCn1c2ccccc2nc1SCC(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1	ZINC000028616944	521640653	/nfs/dbraw/zinc/64/06/53/521640653.db2.gz	SEVHOGBAXFTJCV-UHFFFAOYSA-N	0	0	471.608	3.648	50	30		JHEARN
CCOCCC[NH+]=C(Nc1ccc(C(=O)[O-])cc1)N1CCN(c2ccc(C(C)=O)cc2)CC1	ZINC000021046255	521677881	/nfs/dbraw/zinc/67/78/81/521677881.db2.gz	MCYYWRAYVMMAAE-UHFFFAOYSA-N	0	0	452.555	3.604	50	30		JHEARN
CCCN1C(=O)C(c2c(CC)[n-]n(-c3ccc(Cl)cc3)c2=O)=C([n+]2cc(C)cc(C)c2)C1=O	ZINC000016571200	521699005	/nfs/dbraw/zinc/69/90/05/521699005.db2.gz	LGXCRXXPCIQSKU-UHFFFAOYSA-O	0	0	465.961	3.845	50	30		JHEARN
COc1c(Br)cc(C(=N)NOC(=O)c2cccnc2SC)cc1Br	ZINC000012369636	521777165	/nfs/dbraw/zinc/77/71/65/521777165.db2.gz	UEGGCDRPJPZBOC-UHFFFAOYSA-N	0	0	475.162	3.814	50	30		JHEARN
COc1c2c(cc3c1[C@@H](C#CCOc1ccc(Br)cc1C=O)N(C)CC3)OCO2	ZINC000020411223	521884553	/nfs/dbraw/zinc/88/45/53/521884553.db2.gz	ZMTAAPYHMJABGU-QGZVFWFLSA-N	0	0	458.308	3.610	50	30	biogenic	JHEARN
COc1cc(/C=C/C(=O)OCC(=O)Nc2ncc(Cl)c(C)c2Cl)ccc1OCC#N	ZINC000003352950	521933741	/nfs/dbraw/zinc/93/37/41/521933741.db2.gz	OVTCJTJKXKJSAN-GQCTYLIASA-N	0	0	450.278	3.803	50	30		JHEARN
COc1cc(C=CC(=O)OCC(=O)c2cc(C)n(C[C@@H]3CCCO3)c2C)ccc1OCC#N	ZINC000009539989	521935185	/nfs/dbraw/zinc/93/51/85/521935185.db2.gz	UHQNJCKHUWBZKA-JCOOBLOPSA-N	0	0	452.507	3.634	50	30		JHEARN
COC(=O)c1ccc(/C=N/n2c(N)c(C(=O)NCc3cccs3)c3nc4ccccc4nc32)cc1	ZINC000002361220	521940024	/nfs/dbraw/zinc/94/00/24/521940024.db2.gz	OIHPVNFMAHFSCL-XODNFHPESA-N	0	0	484.541	3.827	50	30		JHEARN
COc1cc(/C=C2\CN(C)C/C(=C/c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC	ZINC000033650578	521966107	/nfs/dbraw/zinc/96/61/07/521966107.db2.gz	OGEWTDITEXRGCF-NCEWWTOFSA-N	0	0	469.534	3.720	50	30		JHEARN
COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(I)c1OC	ZINC000009730828	521998895	/nfs/dbraw/zinc/99/88/95/521998895.db2.gz	WBNAEZJXCIXKGQ-FYJGNVAPSA-N	0	0	452.292	3.896	50	30		JHEARN
CCn1c(SCC(=O)Nc2cccc(C#N)c2)nnc1-c1cn(C)nc1-c1cccc(OC)c1	ZINC000065099115	523228447	/nfs/dbraw/zinc/22/84/47/523228447.db2.gz	MCRSGMBGGVDKOA-UHFFFAOYSA-N	0	0	473.562	3.977	50	30		JHEARN
COP(=O)(OC)c1nc(CN=Nc2nc(-c3ccc(Cl)cc3)cs2)oc1N1CCOCC1	ZINC000027025304	523308183	/nfs/dbraw/zinc/30/81/83/523308183.db2.gz	CYAPEWXQDWNQSS-SRZZPIQSSA-N	0	0	497.901	3.845	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC(C)C)cc2)cc1	ZINC000009271233	523375603	/nfs/dbraw/zinc/37/56/03/523375603.db2.gz	IGUHMCSUWYYFSO-NPJIAGGLSA-N	0	0	494.588	3.626	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1Cl	ZINC000009046762	523552367	/nfs/dbraw/zinc/55/23/67/523552367.db2.gz	DPKURRHPQMAQRO-JOCHJYFZSA-N	0	0	488.943	3.788	50	30		JHEARN
CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)N(CCC#N)c2ccccc2)c1	ZINC000003229248	523652304	/nfs/dbraw/zinc/65/23/04/523652304.db2.gz	AMBYHYRIRNRXPH-UHFFFAOYSA-N	0	0	477.542	3.615	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@@H]2c1ccc(Cl)cc1	ZINC000020561992	523662984	/nfs/dbraw/zinc/66/29/84/523662984.db2.gz	CCEAPBNRUALIJI-JBYOLUDKSA-N	0	0	475.969	3.921	50	30		JHEARN
CN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2S1(=O)=O	ZINC000003644635	523737948	/nfs/dbraw/zinc/73/79/48/523737948.db2.gz	YFEVJBROYNBIQN-UHFFFAOYSA-N	0	0	464.455	3.637	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1cccc(OC)c1OC	ZINC000009210151	523793837	/nfs/dbraw/zinc/79/38/37/523793837.db2.gz	YUTUHDSAKCAFEM-QFIPXVFZSA-N	0	0	469.534	3.963	50	30		JHEARN
COCCOC(=NC(=O)c1cccc(C(F)(F)F)c1)NCCc1ccc(OC)c(OC)c1	ZINC000035817296	523967931	/nfs/dbraw/zinc/96/79/31/523967931.db2.gz	XZTXWPGOSXSFDI-UHFFFAOYSA-N	0	0	454.445	3.714	50	30	biogenic	JHEARN
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C)cc2)c1C	ZINC000009353815	524020905	/nfs/dbraw/zinc/02/09/05/524020905.db2.gz	QIZZMTYIWLEMIX-JOCHJYFZSA-N	0	0	476.533	3.592	50	30		JHEARN
CN1c2ccccc2C(C)(C)/C1=C\C(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-]	ZINC000009464312	524035094	/nfs/dbraw/zinc/03/50/94/524035094.db2.gz	VOCZUSLUZWTHMD-OEAKJJBVSA-N	0	0	485.562	3.639	50	30		JHEARN
COc1ccccc1N(CCC#N)C(=O)CN1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1	ZINC000013038428	524529782	/nfs/dbraw/zinc/52/97/82/524529782.db2.gz	NAQXLGVFVJHPQJ-UHFFFAOYSA-N	0	0	491.470	3.691	50	30		JHEARN
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1	ZINC000015924683	524978581	/nfs/dbraw/zinc/97/85/81/524978581.db2.gz	BAJGZISMZLHZNS-HJPURHCSSA-N	0	0	488.500	3.783	50	30		JHEARN
COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CSc2nc(N)c(C#N)cc2C#N)cc1	ZINC000016097346	525238269	/nfs/dbraw/zinc/23/82/69/525238269.db2.gz	URYYUWZDDZNUKH-QFIPXVFZSA-N	0	0	468.542	3.886	50	30		JHEARN
Cc1ccc(Nc2nc(N=NCc3ccccc3O)nc(N3CCOCC3)n2)c(Br)c1	ZINC000008855037	525327408	/nfs/dbraw/zinc/32/74/08/525327408.db2.gz	JIPKUFXNIIUADX-YDZHTSKRSA-N	0	0	484.358	3.674	50	30		JHEARN
Cc1ccc(S(=O)(=O)N=C2NC(=O)C(=C3C(=O)Nc4ccc(Br)cc43)S2)cc1	ZINC000016677272	525482924	/nfs/dbraw/zinc/48/29/24/525482924.db2.gz	PTLAHNSSRSLGOW-PFONDFGASA-N	0	0	478.349	3.869	50	30		JHEARN
COc1ccc2cc(CN(C)C(=O)C3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)ccc2c1	ZINC000016502395	525625432	/nfs/dbraw/zinc/62/54/32/525625432.db2.gz	YTDOKXIXJMRYDW-UHFFFAOYSA-N	0	0	477.586	3.779	50	30		JHEARN
Cc1c(C)n(Cc2ccco2)c(NC(=O)COC(=O)[C@H]2CCCN(C(=O)OC(C)(C)C)C2)c1C#N	ZINC000016330109	525685686	/nfs/dbraw/zinc/68/56/86/525685686.db2.gz	OWZPOYBHQBSRPR-SFHVURJKSA-N	0	0	484.553	3.747	50	30		JHEARN
COc1cccc(/C=N/N2CC(=O)N3[C@@H](Cc4c5ccccc5[nH]c4[C@@H]3c3ccccc3)C2=O)c1OC	ZINC000002098179	525773077	/nfs/dbraw/zinc/77/30/77/525773077.db2.gz	BXWKMFIHGDQMFB-FIWDHQDFSA-N	0	0	494.551	3.904	50	30	biogenic	JHEARN
COc1cccc(C(=O)[C@@H]2[C@H](c3ccncc3)[C@@](C#N)(C(N)=O)[C@H]3C=Cc4cc(C)ccc4N32)c1	ZINC000012462583	525841032	/nfs/dbraw/zinc/84/10/32/525841032.db2.gz	LQQSASWYZCEUBT-RBOWJBJUSA-N	0	0	464.525	3.645	50	30		JHEARN
Cc1ccc(-c2nnc(NC(=O)CN3CCN(S(=O)(=O)c4ccc(C)cc4C)CC3)s2)cc1	ZINC000021704772	525843159	/nfs/dbraw/zinc/84/31/59/525843159.db2.gz	FIZADRGXQYXJJK-UHFFFAOYSA-N	0	0	485.635	3.725	50	30		JHEARN
COc1cccc(NC(=O)[C@@H]2CC(=O)N=C(NN=Cc3ccc(Cl)cc3Cl)S2)c1	ZINC000009850448	526197617	/nfs/dbraw/zinc/19/76/17/526197617.db2.gz	DKJFNTDPNJORRO-CPHRPENTSA-N	0	0	451.335	3.952	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccncc1)c1ccc(OCc2ccccc2)cc1	ZINC000009158207	526268222	/nfs/dbraw/zinc/26/82/22/526268222.db2.gz	LLFAVFDZIYPLAH-SANMLTNESA-N	0	0	499.567	3.571	50	30		JHEARN
N#CCCN(C(=O)COC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCc2ccccc21)c1ccccc1	ZINC000020854900	526449704	/nfs/dbraw/zinc/44/97/04/526449704.db2.gz	WCJQIVRQNNMVGY-DHIUTWEWSA-N	0	0	459.546	3.872	50	30		JHEARN
N#CCCn1cc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)c2ccccc21	ZINC000009865970	526466974	/nfs/dbraw/zinc/46/69/74/526466974.db2.gz	BTBMITORCWMQGF-ZRDIBKRKSA-N	0	0	488.613	3.590	50	30		JHEARN
N#CCOc1ccccc1C1=NO[C@@H]2[C@@H]3C[C@H]([C@H]12)[C@H]1C(=O)N(c2ccc(F)c(Cl)c2)C(=O)[C@@H]31	ZINC000013816433	526475814	/nfs/dbraw/zinc/47/58/14/526475814.db2.gz	MISWCEUIGXCGJL-AOZBIIBSSA-N	0	0	465.868	3.556	50	30		JHEARN
N#CCSc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O	ZINC000009128181	526479432	/nfs/dbraw/zinc/47/94/32/526479432.db2.gz	SUFMNXPGUZEZSL-UHFFFAOYSA-N	0	0	499.548	3.936	50	30		JHEARN
N#Cc1cccc(S(=O)(=O)N2CCC[C@H]2c2nnc(C(=O)Nc3ccc(Cl)cc3)s2)c1	ZINC000064931033	526730473	/nfs/dbraw/zinc/73/04/73/526730473.db2.gz	GGDVNCBIBZUVCI-KRWDZBQOSA-N	0	0	473.967	3.841	50	30		JHEARN
O=C1CCCC2=C1[C@@H](c1cccnc1)c1c(=O)[nH]c(SCc3ccc([N+](=O)[O-])cc3)nc1N2	ZINC000002719244	526968564	/nfs/dbraw/zinc/96/85/64/526968564.db2.gz	LAVDUQUOIFDJAJ-GOSISDBHSA-N	0	0	461.503	3.930	50	30		JHEARN
Cc1nc2c(C)cccn2c1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@H]1c1cccc(Cl)c1	ZINC000009070481	527092611	/nfs/dbraw/zinc/09/26/11/527092611.db2.gz	UOWYMKGPUQPHLM-FQEVSTJZSA-N	0	0	452.942	3.744	50	30		JHEARN
Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(Br)cc1	ZINC000009271280	527176305	/nfs/dbraw/zinc/17/63/05/527176305.db2.gz	FBZCISIGHMJBAF-HXUWFJFHSA-N	0	0	483.366	3.545	50	30		JHEARN
Nc1c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc2n1/N=C/c1ccc(O)c(O)c1	ZINC000001900377	527436560	/nfs/dbraw/zinc/43/65/60/527436560.db2.gz	GDBVIJRJUXWVSP-RPPGKUMJSA-N	0	0	493.932	3.946	50	30		JHEARN
O=C(/C=C/c1cc2ccccc2nc1N1CCOCC1)c1ccc(S(=O)(=O)N2CCCC2)cc1	ZINC000033530395	527602912	/nfs/dbraw/zinc/60/29/12/527602912.db2.gz	IMUYIQYDWNBPOS-FMIVXFBMSA-N	0	0	477.586	3.752	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(Cl)c2)cc1Cl	ZINC000102542329	536567490	/nfs/dbraw/zinc/56/74/90/536567490.db2.gz	KIVJYMIFCNTYNH-JBCNATCCSA-N	0	0	491.371	3.756	50	30		JHEARN
C=CCn1c(Oc2ccc(Oc3ncc(Cl)cc3Cl)cc2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000000718562	553770480	/nfs/dbraw/zinc/77/04/80/553770480.db2.gz	HWIBBSOGRIWPPQ-UHFFFAOYSA-N	0	0	474.304	3.906	50	30		JHEARN
COc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCn2ccnc2)c1OC	ZINC000001155098	553918634	/nfs/dbraw/zinc/91/86/34/553918634.db2.gz	WEBXAQHAQRGVKL-LJQANCHMSA-N	0	0	453.520	3.630	50	30		JHEARN
CCOc1cc(/C=N/N2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1ccccc1OC	ZINC000001163792	553919969	/nfs/dbraw/zinc/91/99/69/553919969.db2.gz	DDAXVXBNJZZZMT-JFLMPSFJSA-N	0	0	473.485	3.742	50	30		JHEARN
COc1ccc(C=NNC2=NC(=O)C[C@H](C(=O)Nc3ccc(Cl)c(Cl)c3)S2)cc1	ZINC000001293862	553940749	/nfs/dbraw/zinc/94/07/49/553940749.db2.gz	WPQDNEZMTXIIJO-YJCKXXIQSA-N	0	0	451.335	3.952	50	30		JHEARN
Cc1cccc(S(=O)(=O)c2c(N)n(/N=C/c3ccc(O)c(O)c3)c3nc4ccccc4nc32)c1	ZINC000001785030	553989119	/nfs/dbraw/zinc/98/91/19/553989119.db2.gz	TWECKLWXHJNGGP-LGJNPRDNSA-N	0	0	473.514	3.601	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3)c(=O)n2[C@H]1c1ccccc1	ZINC000001822072	553992939	/nfs/dbraw/zinc/99/29/39/553992939.db2.gz	NNZZWQFIIKDXEN-LDCGKNLRSA-N	0	0	487.625	3.811	50	30		JHEARN
C=CCN1CC(=O)N2[C@@H](Cc3c4ccccc4[nH]c3[C@@H]2c2cccc(Br)c2)C1=O	ZINC000002159567	554074069	/nfs/dbraw/zinc/07/40/69/554074069.db2.gz	QZMATKHXFYOUTB-UGKGYDQZSA-N	0	0	450.336	3.801	50	30	biogenic	JHEARN
COc1ccc(C(=O)OC2=C(C(=O)c3ccccc3)N(C)S(=O)(=O)c3ccccc32)cc1OC	ZINC000002207476	554093426	/nfs/dbraw/zinc/09/34/26/554093426.db2.gz	KFNKDWIMNMAVOL-UHFFFAOYSA-N	0	0	479.510	3.746	50	30		JHEARN
Cc1c(C#N)c(=O)n(C)c(N2CCSCC2)c1/C=C1\SC(=S)N(CCc2ccccc2)C1=O	ZINC000002253502	554116965	/nfs/dbraw/zinc/11/69/65/554116965.db2.gz	LSIYVCJZVDVJCX-ZHZULCJRSA-N	0	0	496.683	3.563	50	30		JHEARN
COc1ccccc1C(=O)N[C@]1(C(F)(F)F)C(=O)N(CC(C)C)C2=C1C(=O)CC(C)(C)C2	ZINC000002405165	554187986	/nfs/dbraw/zinc/18/79/86/554187986.db2.gz	RHJZLSLEVACLJK-QFIPXVFZSA-N	0	0	452.473	3.868	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc2c(c1)OCO2)c1ccc(Cl)cc1	ZINC000002501449	554229253	/nfs/dbraw/zinc/22/92/53/554229253.db2.gz	NHMDSPLTPGUCHX-OAQYLSRUSA-N	0	0	465.893	3.934	50	30		JHEARN
CC1(C)CC2=C(C(=O)C1)[C@@](NC(=O)c1cccs1)(C(F)(F)F)C(=O)N2Cc1ccccn1	ZINC000002503970	554230301	/nfs/dbraw/zinc/23/03/01/554230301.db2.gz	JOHOGOBZQUSLJE-NRFANRHFSA-N	0	0	463.481	3.860	50	30		JHEARN
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(O)c(OC)c1	ZINC000002776380	554339752	/nfs/dbraw/zinc/33/97/52/554339752.db2.gz	DKTKIOIDABVGDI-KBMIEXCESA-N	0	0	463.530	3.952	50	30		JHEARN
Cc1nn(C)c(C(=O)NC(=S)Nc2sc3c(c2C#N)CCCCC3)c1Br	ZINC000002797331	554351311	/nfs/dbraw/zinc/35/13/11/554351311.db2.gz	DHRHHMZAGYSXAF-UHFFFAOYSA-N	0	0	452.403	3.820	50	30		JHEARN
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000002805692	554356482	/nfs/dbraw/zinc/35/64/82/554356482.db2.gz	CGUHWNAREWAALB-AOMKIAJQSA-N	0	0	452.463	3.739	50	30		JHEARN
C=CCn1c(CCNC(=O)c2ccccc2C)nnc1SCC(=O)c1ccc(OC)cc1	ZINC000002859399	554386177	/nfs/dbraw/zinc/38/61/77/554386177.db2.gz	GMRKWDGYVPBGGI-UHFFFAOYSA-N	0	0	450.564	3.729	50	30		JHEARN
CN(CCN(C)/N=C/c1cc(Br)ccc1O)/N=C/c1cc(Br)ccc1O	ZINC000002902847	554410298	/nfs/dbraw/zinc/41/02/98/554410298.db2.gz	BAWJTAURHBVCGI-XHQRYOPUSA-N	0	0	484.192	3.854	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(OC)c2OC)cc1	ZINC000008742609	554645091	/nfs/dbraw/zinc/64/50/91/554645091.db2.gz	YOWFSPUXMLWRPB-QFIPXVFZSA-N	0	0	477.517	3.578	50	30		JHEARN
N#Cc1c(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)sc2c1CCCC2	ZINC000008747620	554650758	/nfs/dbraw/zinc/65/07/58/554650758.db2.gz	NTLZQRKCARRRFB-UHFFFAOYSA-N	0	0	454.508	3.802	50	30		JHEARN
C=CCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1[C@@H]1COc2ccccc2O1	ZINC000008766804	554667299	/nfs/dbraw/zinc/66/72/99/554667299.db2.gz	DKDSZYGGCNBTAT-NRFANRHFSA-N	0	0	451.504	3.723	50	30		JHEARN
Cc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)o1	ZINC000008779215	554676152	/nfs/dbraw/zinc/67/61/52/554676152.db2.gz	SYLYWIUNQCOISN-HSZRJFAPSA-N	0	0	468.550	3.676	50	30		JHEARN
O=C(c1ccccc1)C1C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Cl)c(Cl)c1	ZINC000008834784	554732794	/nfs/dbraw/zinc/73/27/94/554732794.db2.gz	KJDPOWRHITXLES-HXUWFJFHSA-N	0	0	461.345	3.904	50	30		JHEARN
CC(C)CNC(=O)c1c(N)n(/N=C/c2cc(Br)ccc2O)c2nc3ccccc3nc12	ZINC000008836174	554735867	/nfs/dbraw/zinc/73/58/67/554735867.db2.gz	DOLRRBDTAGHONC-KBKYJPHKSA-N	0	0	481.354	3.903	50	30		JHEARN
N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)Nc2ccc(-n3cnnn3)cc2)c1	ZINC000008848080	554746152	/nfs/dbraw/zinc/74/61/52/554746152.db2.gz	HVKFRDPDIVIOLM-UHFFFAOYSA-N	0	0	455.503	3.517	50	30		JHEARN
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1	ZINC000008858466	554755527	/nfs/dbraw/zinc/75/55/27/554755527.db2.gz	JGPYVDORTWTXHP-HSZRJFAPSA-N	0	0	468.525	3.525	50	30		JHEARN
O=[N+]([O-])c1cccc(Nc2nc(N=NCc3c(O)ccc4ccccc43)nc(N3CCOCC3)n2)c1	ZINC000008872109	554768318	/nfs/dbraw/zinc/76/83/18/554768318.db2.gz	FOCJJJJLWRQCRH-MFKUBSTISA-N	0	0	486.492	3.665	50	30		JHEARN
COC(=O)C(C(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)o1)=C1Nc2ccccc2N1	ZINC000008877652	554773190	/nfs/dbraw/zinc/77/31/90/554773190.db2.gz	MNMAQIJMNHVYQQ-UHFFFAOYSA-N	0	0	474.445	3.921	50	30		JHEARN
CCOc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000008893277	554781952	/nfs/dbraw/zinc/78/19/52/554781952.db2.gz	CXDMQKMPEZVGJO-XMMPIXPASA-N	0	0	476.529	3.742	50	30		JHEARN
O=C(c1ccco1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccc(Br)c1	ZINC000008905445	554799919	/nfs/dbraw/zinc/79/99/19/554799919.db2.gz	GSUDRZSQEPAZSH-SFHVURJKSA-N	0	0	456.296	3.907	50	30		JHEARN
COc1ccc(CN2c3ccccc3[C@](O)(CC(=O)C=Cc3ccc4c(c3)OCO4)C2=O)cc1OC	ZINC000008919095	554815963	/nfs/dbraw/zinc/81/59/63/554815963.db2.gz	QZIXLYZSBDVJRD-NRTJEHLZSA-N	0	0	487.508	3.840	50	30		JHEARN
COc1ccc(CN2c3ccccc3[C@@](O)(CC(=O)C=Cc3ccc4c(c3)OCO4)C2=O)cc1OC	ZINC000008919101	554815998	/nfs/dbraw/zinc/81/59/98/554815998.db2.gz	QZIXLYZSBDVJRD-WBYFNBFHSA-N	0	0	487.508	3.840	50	30		JHEARN
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)c1	ZINC000008919923	554816611	/nfs/dbraw/zinc/81/66/11/554816611.db2.gz	KEGMQZVKAWCVQU-IUKMQXEJSA-N	0	0	478.589	3.963	50	30		JHEARN
Cc1cc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)ccc1OC(C)C	ZINC000008996348	554856915	/nfs/dbraw/zinc/85/69/15/554856915.db2.gz	KZKQYESGDXXLKH-XMMPIXPASA-N	0	0	464.562	3.693	50	30		JHEARN
Cc1c(NC(=O)c2cccc(NC(=O)COc3ccc(C#N)cc3)c2)c(=O)n(-c2ccccc2)n1C	ZINC000009056567	554875272	/nfs/dbraw/zinc/87/52/72/554875272.db2.gz	JCCMVWBAIIEOKZ-UHFFFAOYSA-N	0	0	481.512	3.626	50	30		JHEARN
CCCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccc(OC)cc1	ZINC000009157963	554947139	/nfs/dbraw/zinc/94/71/39/554947139.db2.gz	JNHZBXBDBAFRAS-BYNJWEBRSA-N	0	0	455.518	3.769	50	30		JHEARN
C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)N[C@H](c2ccccc2)c2ccc(Cl)cc2)C1=O	ZINC000009222568	554991860	/nfs/dbraw/zinc/99/18/60/554991860.db2.gz	OYAGWMOUMIBEKH-BVAGGSTKSA-N	0	0	472.932	3.884	50	30		JHEARN
Cc1cccn2c1nc1c(cc(C#N)/c(=N\C(=O)c3ccccc3F)n1CCCOC(C)C)c2=O	ZINC000009222918	554992763	/nfs/dbraw/zinc/99/27/63/554992763.db2.gz	WYTQXQAWVCVOCU-JJKYIXSRSA-N	0	0	473.508	3.525	50	30		JHEARN
CCCCCn1c2nc3ccccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccc(OCC)cc1	ZINC000009222965	554992918	/nfs/dbraw/zinc/99/29/18/554992918.db2.gz	SGCWJNWKPBPFJK-BYNJWEBRSA-N	0	0	455.518	3.851	50	30		JHEARN
CC1=C2C(=NC(=O)[C@H](NC(=O)c3ccccc3)[C@H]2c2ccc(C#N)cc2)N(c2ccc(C)cc2)N1	ZINC000009223707	554994088	/nfs/dbraw/zinc/99/40/88/554994088.db2.gz	MKFHFJXRWGIWMG-LOSJGSFVSA-N	0	0	461.525	3.986	50	30		JHEARN
Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CSc2n[nH]c(-c3ccccc3F)n2)c1C#N	ZINC000009257482	555033750	/nfs/dbraw/zinc/03/37/50/555033750.db2.gz	XKQVSVNZBMCLMW-OAHLLOKOSA-N	0	0	454.531	3.811	50	30		JHEARN
Cc1c(C)n(Cc2ccco2)c(NC(=O)COC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c1C#N	ZINC000009467640	555245293	/nfs/dbraw/zinc/24/52/93/555245293.db2.gz	WUXYXZCXJMQJPC-UHFFFAOYSA-N	0	0	491.504	3.922	50	30		JHEARN
Cc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)NCCCc3n[nH]c(N)c3C#N)cc12	ZINC000009642798	555355633	/nfs/dbraw/zinc/35/56/33/555355633.db2.gz	QZPUXDOIMDNETC-UHFFFAOYSA-N	0	0	453.959	3.648	50	30		JHEARN
Cc1c(C)n(Cc2ccccc2)c(NC(=O)CSc2nnnn2-c2cccc(F)c2)c1C#N	ZINC000013163922	555363177	/nfs/dbraw/zinc/36/31/77/555363177.db2.gz	PAOOGPZNRPURFT-UHFFFAOYSA-N	0	0	461.526	3.871	50	30		JHEARN
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)c1	ZINC000009664968	555374808	/nfs/dbraw/zinc/37/48/08/555374808.db2.gz	YKPHDJLBZDOLRF-UHFFFAOYSA-N	0	0	494.525	3.592	50	30		JHEARN
C[C@@H](Sc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1)C(=O)Nc1ccc(C#N)cc1	ZINC000009579197	555382566	/nfs/dbraw/zinc/38/25/66/555382566.db2.gz	MRAAVFRTLCWFRR-OAHLLOKOSA-N	0	0	470.576	3.993	50	30		JHEARN
N=C(NOC(=O)c1ccc(Cl)c(Cl)c1)c1cccc(CS(=O)(=O)c2ccccn2)c1	ZINC000013466042	555401783	/nfs/dbraw/zinc/40/17/83/555401783.db2.gz	QIMPGXOEFKHHFW-UHFFFAOYSA-N	0	0	464.330	3.840	50	30		JHEARN
COc1ccc(CCn2c(C)cc(C(=O)CN3C(=O)N[C@@](C)(c4ccc(C#N)cc4)C3=O)c2C)cc1	ZINC000009779059	555498182	/nfs/dbraw/zinc/49/81/82/555498182.db2.gz	XBHFWGPVYCZQQT-NDEPHWFRSA-N	0	0	484.556	3.878	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2OC)cc1OC	ZINC000013571602	555510039	/nfs/dbraw/zinc/51/00/39/555510039.db2.gz	QKDMSMPNIAWWHF-NRFANRHFSA-N	0	0	450.447	3.792	50	30		JHEARN
COc1ccc([C@@H]2c3c4nc(-c5ccccc5O)nn4cnc3OC(C)=C2C(C)=O)cc1OC	ZINC000013572259	555510678	/nfs/dbraw/zinc/51/06/78/555510678.db2.gz	LVRGYXJFRNPCCZ-NRFANRHFSA-N	0	0	458.474	3.901	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1	ZINC000019885014	555528441	/nfs/dbraw/zinc/52/84/41/555528441.db2.gz	ZJCPRHLHRCCVIV-OAQYLSRUSA-N	0	0	485.924	3.549	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccc1	ZINC000019922374	555539884	/nfs/dbraw/zinc/53/98/84/555539884.db2.gz	JKBLWFSUMNMWEU-OIBXWCBGSA-N	0	0	461.514	3.629	50	30		JHEARN
COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccncc1	ZINC000013727979	555601931	/nfs/dbraw/zinc/60/19/31/555601931.db2.gz	VZAAGKNGQDVZIL-FQEVSTJZSA-N	0	0	452.898	3.609	50	30		JHEARN
CCn1c(SCc2ccc(C#N)cc2)nnc1-c1cccc(S(=O)(=O)N2CCCC2)c1	ZINC000014069294	555678118	/nfs/dbraw/zinc/67/81/18/555678118.db2.gz	XZEHGCGXHMREQU-UHFFFAOYSA-N	0	0	453.593	3.913	50	30		JHEARN
C=C(C)c1cccc(C(C)(C)NC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2O)c1	ZINC000014071080	555678871	/nfs/dbraw/zinc/67/88/71/555678871.db2.gz	BBMKBUHWZROGHG-UHFFFAOYSA-N	0	0	459.568	3.503	50	30		JHEARN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000020190824	555692167	/nfs/dbraw/zinc/69/21/67/555692167.db2.gz	ZAZVCFATRGNQGW-CYFNAFFESA-N	0	0	488.562	3.504	50	30		JHEARN
COc1ccc([C@@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000020191949	555693104	/nfs/dbraw/zinc/69/31/04/555693104.db2.gz	TXVNDGKGDOZMJR-XMMPIXPASA-N	0	0	464.562	3.613	50	30		JHEARN
Cc1c(C)n(-c2ccc(F)cc2)c(NC(=O)COC(=O)c2ccc(Cn3cncn3)cc2)c1C#N	ZINC000014148787	555708189	/nfs/dbraw/zinc/70/81/89/555708189.db2.gz	FCLZQNQRWMXQBC-UHFFFAOYSA-N	0	0	472.480	3.540	50	30		JHEARN
CCCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	ZINC000020227830	555718414	/nfs/dbraw/zinc/71/84/14/555718414.db2.gz	LYNATCQHYDIGNM-VWLOTQADSA-N	0	0	494.588	3.785	50	30		JHEARN
CCCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1	ZINC000020263102	555745328	/nfs/dbraw/zinc/74/53/28/555745328.db2.gz	IRNQRQNRYBYMJY-XMMPIXPASA-N	0	0	464.562	3.694	50	30		JHEARN
CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OCC	ZINC000020263575	555745820	/nfs/dbraw/zinc/74/58/20/555745820.db2.gz	MRQWFPGJZOMUKZ-VWLOTQADSA-N	0	0	494.588	3.785	50	30		JHEARN
CCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OCC	ZINC000020265281	555747571	/nfs/dbraw/zinc/74/75/71/555747571.db2.gz	AGCQEDXCJMPGRZ-DEOSSOPVSA-N	0	0	498.576	3.686	50	30		JHEARN
O=C(CNC(=O)c1ccc(Cl)cc1Cl)NCC(=O)Nc1cccc(C#Cc2cccs2)c1	ZINC000014250343	555753081	/nfs/dbraw/zinc/75/30/81/555753081.db2.gz	IMRODYQWNPOTGC-UHFFFAOYSA-N	0	0	486.380	3.939	50	30		JHEARN
Cc1ccc(O)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)c1	ZINC000020309333	555766025	/nfs/dbraw/zinc/76/60/25/555766025.db2.gz	YNVIEBDWRAETCV-QFIPXVFZSA-N	0	0	470.953	3.655	50	30		JHEARN
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3cccs3)c3ccccc3)CC2)cc1	ZINC000012271795	555947493	/nfs/dbraw/zinc/94/74/93/555947493.db2.gz	OESODSAPCOXAQV-HSZRJFAPSA-N	0	0	465.600	3.926	50	30		JHEARN
N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCc1nc(N)nc(N2CCOCC2)n1	ZINC000012374995	555961902	/nfs/dbraw/zinc/96/19/02/555961902.db2.gz	GUQFEUMVDXFPQW-UHFFFAOYSA-N	0	0	479.513	3.597	50	30		JHEARN
COc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)c3ccc(C#N)cc3)nc21	ZINC000022997878	555997707	/nfs/dbraw/zinc/99/77/07/555997707.db2.gz	CBHJVJHQXNFFAZ-UHFFFAOYSA-N	0	0	450.564	3.854	50	30		JHEARN
C=CCN(Cc1cccs1)C(=O)CSc1nnc(N2CCOCC2)n1-c1ccccc1C	ZINC000012537335	556010353	/nfs/dbraw/zinc/01/03/53/556010353.db2.gz	IACCORXVQOCDJT-UHFFFAOYSA-N	0	0	469.636	3.781	50	30		JHEARN
N#CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1	ZINC000023149992	556023545	/nfs/dbraw/zinc/02/35/45/556023545.db2.gz	ICJUNHSLVPGFRO-UHFFFAOYSA-N	0	0	467.469	3.647	50	30		JHEARN
C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)n1c(CS(C)(=O)=O)nc2ccccc21	ZINC000012548342	556026203	/nfs/dbraw/zinc/02/62/03/556026203.db2.gz	FNFOKYHTPJPWHF-AWEZNQCLSA-N	0	0	456.593	3.983	50	30		JHEARN
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)[C@H]3c3cccc([N+](=O)[O-])c3)ccc2O1	ZINC000015934767	556072224	/nfs/dbraw/zinc/07/22/24/556072224.db2.gz	OOCSGYWKKWHOTR-HJPURHCSSA-N	0	0	488.500	3.783	50	30		JHEARN
COc1cc(C(=O)NCCCCCc2[nH]nc(N)c2C#N)cc(OC)c1OCc1ccccc1	ZINC000012580380	556078725	/nfs/dbraw/zinc/07/87/25/556078725.db2.gz	XVTOJPBCRAZHQY-UHFFFAOYSA-N	0	0	463.538	3.603	50	30		JHEARN
C=CCn1c(C)cc(C(=O)CSc2nc3cc(C(=O)OC)ccc3c(=O)n2C[C@@H]2CCCO2)c1C	ZINC000023598673	556079992	/nfs/dbraw/zinc/07/99/92/556079992.db2.gz	TXQWKNXVZCJJTQ-IBGZPJMESA-N	0	0	495.601	3.941	50	30		JHEARN
CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccccc3OC)CC(=O)N2CC)cc1	ZINC000012628610	556093379	/nfs/dbraw/zinc/09/33/79/556093379.db2.gz	ZIYJGHZSSNMJDV-QNBCRBJRSA-N	0	0	455.536	3.852	50	30		JHEARN
CN(Cc1nc2scc(-c3ccccc3)c2c(=O)n1CC#N)C[C@H]1COc2ccccc2O1	ZINC000023957192	556106530	/nfs/dbraw/zinc/10/65/30/556106530.db2.gz	RRNNTCNBAHRTIC-SFHVURJKSA-N	0	0	458.543	3.920	50	30		JHEARN
C=CCn1c(SCc2nc(=O)c3c(C)c(C(=O)OC)sc3[nH]2)nnc1-c1ccoc1C	ZINC000023967699	556107280	/nfs/dbraw/zinc/10/72/80/556107280.db2.gz	HWNXBIAJXOAMQO-UHFFFAOYSA-N	0	0	457.537	3.718	50	30		JHEARN
N#CCCNS(=O)(=O)c1cccc(C(=O)N2CCc3sccc3[C@H]2c2cccs2)c1	ZINC000012766155	556109727	/nfs/dbraw/zinc/10/97/27/556109727.db2.gz	JXEADDSNQYLXTR-FQEVSTJZSA-N	0	0	457.602	3.789	50	30		JHEARN
C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(N4CCc5c(C#N)c(N)sc5C4)c23)C1	ZINC000023989309	556112521	/nfs/dbraw/zinc/11/25/21/556112521.db2.gz	RFHIPOUWJOEPRX-CQSZACIVSA-N	0	0	480.663	3.726	50	30		JHEARN
C=CCN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)S(=O)(=O)c1ccc(C(C)=O)cc1	ZINC000012895324	556125347	/nfs/dbraw/zinc/12/53/47/556125347.db2.gz	LFJBYWHOBONLLI-UHFFFAOYSA-N	0	0	456.442	3.603	50	30		JHEARN
C=CCn1c(SCC(=O)N2CCN(CCOc3ccccc3)CC2)nc2sc(C)c(C)c2c1=O	ZINC000024496872	556132635	/nfs/dbraw/zinc/13/26/35/556132635.db2.gz	HCKGOGYCPCOOEY-UHFFFAOYSA-N	0	0	498.674	3.576	50	30		JHEARN
CCCc1cc(C(=O)OCC(=O)N2CCN([C@@H](C#N)c3ccc(OC)cc3)CC2)sc1C	ZINC000024528550	556134853	/nfs/dbraw/zinc/13/48/53/556134853.db2.gz	JLBKBXKIZITXEA-NRFANRHFSA-N	0	0	455.580	3.584	50	30		JHEARN
CCOC(=O)N1CCc2c(C#N)c(NC(=O)CSc3nc(C)cc(C)c3C#N)sc2C1	ZINC000012924127	556142780	/nfs/dbraw/zinc/14/27/80/556142780.db2.gz	ZZQFBAZGYMMXES-UHFFFAOYSA-N	0	0	455.565	3.749	50	30		JHEARN
CC(C)(C)c1ccc(-c2ccnc3nc(N4CCN(C(=O)c5cccc(C#N)c5)CC4)nn32)cc1	ZINC000025145051	556183859	/nfs/dbraw/zinc/18/38/59/556183859.db2.gz	LSVMYOXPTXFLAQ-UHFFFAOYSA-N	0	0	465.561	3.923	50	30		JHEARN
CC(=O)NCc1ccc(-c2csc(NC(=O)C3CCN(c4ccc(C#N)cn4)CC3)n2)s1	ZINC000025282741	556207209	/nfs/dbraw/zinc/20/72/09/556207209.db2.gz	VBBPIGHZEQDJIE-UHFFFAOYSA-N	0	0	466.592	3.629	50	30		JHEARN
Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)ccc1OCC(C)C	ZINC000017123461	556220190	/nfs/dbraw/zinc/22/01/90/556220190.db2.gz	FZIBXIDOEBWECC-VWLOTQADSA-N	0	0	493.604	3.725	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)c(OC)c2)cc1C	ZINC000017124039	556220702	/nfs/dbraw/zinc/22/07/02/556220702.db2.gz	GVEBNVKQAXLZNS-QHCPKHFHSA-N	0	0	460.486	3.891	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(OC)cc1OC	ZINC000017180592	556234740	/nfs/dbraw/zinc/23/47/40/556234740.db2.gz	KQMIDNABPXSAPR-QFIPXVFZSA-N	0	0	455.507	3.636	50	30		JHEARN
C[C@H](NCC(=O)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1)c1ccccc1Cl	ZINC000013040148	556242632	/nfs/dbraw/zinc/24/26/32/556242632.db2.gz	LQUODAMVTJDSNL-INIZCTEOSA-N	0	0	463.003	3.880	50	30		JHEARN
COc1cc([C@H]2c3c(=O)[nH]c(SC)nc3NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC	ZINC000017242261	556243208	/nfs/dbraw/zinc/24/32/08/556243208.db2.gz	LLSXOSGMXORJKH-MRXNPFEDSA-N	0	0	457.552	3.718	50	30		JHEARN
CCOc1ccc(N(CCC#N)C(=O)CN(C)Cc2ccc(C(=O)NCC(F)(F)F)cc2)cc1	ZINC000027305279	556276022	/nfs/dbraw/zinc/27/60/22/556276022.db2.gz	DEDWFDKVUNTEIS-UHFFFAOYSA-N	0	0	476.499	3.756	50	30		JHEARN
CC[S@@](=O)c1ccccc1C(=O)OCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccccc1	ZINC000027427119	556278369	/nfs/dbraw/zinc/27/83/69/556278369.db2.gz	CVWDJFOEHABMDK-XIFFEERXSA-N	0	0	463.559	3.948	50	30		JHEARN
CCOC(=O)C(N=Nc1c(Br)cc(Br)cc1Br)C(C)=O	ZINC000018038297	556278744	/nfs/dbraw/zinc/27/87/44/556278744.db2.gz	IJMPACAHCDZPTA-YBEGLDIGSA-N	0	0	470.943	3.894	50	30		JHEARN
COc1cc(C=CC(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)ccc1OC(C)C	ZINC000013097003	556292689	/nfs/dbraw/zinc/29/26/89/556292689.db2.gz	PTPGEZDCJIERCF-ZRDIBKRKSA-N	0	0	457.552	3.605	50	30		JHEARN
O=c1[nH]c2cc([N+](=O)[O-])ccc2nc1C(N=Nc1ccccc1)[C@H](O)c1ccc2c(c1)OCO2	ZINC000018143176	556293564	/nfs/dbraw/zinc/29/35/64/556293564.db2.gz	CZLSLCSHFUTIIE-FILJVYHVSA-N	0	0	459.418	3.522	50	30		JHEARN
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][nH]c(=O)c2[C@H]3c2ccc([N+](=O)[O-])cc2)cc1OC	ZINC000018197092	556303714	/nfs/dbraw/zinc/30/37/14/556303714.db2.gz	FMCMMDCULPFGGF-XOBRGWDASA-N	0	0	462.462	3.999	50	30		JHEARN
COc1ccc([C@@H]2C3C(=O)C[C@H](c4cc(OC)c(OC)c(OC)c4)CC3=Nc3ncnn32)c(OC)c1	ZINC000018198159	556305039	/nfs/dbraw/zinc/30/50/39/556305039.db2.gz	POPVTOPPMIQJPU-JBEBIEQOSA-N	0	0	492.532	3.737	50	30		JHEARN
COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)ON=C(C)C)n1	ZINC000018209912	556310480	/nfs/dbraw/zinc/31/04/80/556310480.db2.gz	DWLDLQDDLMAFEU-UHFFFAOYSA-N	0	0	459.446	3.664	50	30		JHEARN
COCCCn1c(SCC(=O)[C@@H](C#N)c2nc(C)cs2)nnc1-c1ccc(OC)c(OC)c1	ZINC000019314511	556340115	/nfs/dbraw/zinc/34/01/15/556340115.db2.gz	FWXXUXTXXRNRKZ-MRXNPFEDSA-N	0	0	487.607	3.732	50	30		JHEARN
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)ccc1O	ZINC000013127157	556342670	/nfs/dbraw/zinc/34/26/70/556342670.db2.gz	NFHBIZBUKMPGNB-GYCJOSAFSA-N	0	0	489.528	3.589	50	30		JHEARN
CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)c1	ZINC000013134142	556361642	/nfs/dbraw/zinc/36/16/42/556361642.db2.gz	IQRPTOPSBLOANO-UHFFFAOYSA-N	0	0	489.619	3.715	50	30		JHEARN
N#Cc1c(COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cn2ccccc12	ZINC000032682317	556470418	/nfs/dbraw/zinc/47/04/18/556470418.db2.gz	NHNGKYWAUJLFTD-UHFFFAOYSA-N	0	0	457.939	3.996	50	30		JHEARN
CC(C)(C)c1ccc(S(=O)(=O)NCCC(=O)NCCSCc2ccccc2C#N)cc1	ZINC000032736782	556478186	/nfs/dbraw/zinc/47/81/86/556478186.db2.gz	WMUBDCFRRKQBPF-UHFFFAOYSA-N	0	0	459.637	3.574	50	30		JHEARN
CCN(C(=O)[C@@H]1CC(=O)N(c2cc(OC)c(OC)c(OC)c2)C1)[C@@H](C)c1ccc(C#N)cc1	ZINC000032800898	556496676	/nfs/dbraw/zinc/49/66/76/556496676.db2.gz	GQCMVQQPIHVFTG-QFBILLFUSA-N	0	0	451.523	3.547	50	30		JHEARN
CN1CCCN(C(=O)C2CCN(c3oc(-c4ccco4)nc3C#N)CC2)c2nc3ccccc3nc21	ZINC000032809618	556499420	/nfs/dbraw/zinc/49/94/20/556499420.db2.gz	YGRVLDIDQIYMHL-UHFFFAOYSA-N	0	0	483.532	3.839	50	30		JHEARN
CC1(C)SC(=S)N(/N=C/c2ccc(O)cc2)[C@@H]1N(O)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000008666701	562948886	/nfs/dbraw/zinc/94/88/86/562948886.db2.gz	FOJCZXNHBXQOAU-MBTVCVBTSA-N	0	0	461.525	3.996	50	30		JHEARN
COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@H]3O[C@@H]2[C@@H]2OC(=O)[C@]3(C)C=CC(=O)[C@@]1(C)[C@@H]23	ZINC000039205816	563136412	/nfs/dbraw/zinc/13/64/12/563136412.db2.gz	JZIQWNPPBKFOPT-LSYMHUITSA-N	0	0	466.530	3.743	50	30	biogenic,in-vitro	JHEARN
COCCN1C(=O)/C(=C\c2cc(OC)c(OC)cc2OC)S/C1=N/c1ccc(OC)cc1	ZINC000008722260	569598907	/nfs/dbraw/zinc/59/89/07/569598907.db2.gz	VPPZONVZRFJSKX-XDDJCLIKSA-N	0	0	458.536	3.971	50	30		JHEARN
COc1cc(NC(=NC(=O)c2cccc(F)c2)NCCc2c(C)nn(C)c2C)cc(OC)c1	ZINC000032973827	569605169	/nfs/dbraw/zinc/60/51/69/569605169.db2.gz	KUETZNOXVKEFPL-UHFFFAOYSA-N	0	0	453.518	3.634	50	30		JHEARN
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000033834300	569635886	/nfs/dbraw/zinc/63/58/86/569635886.db2.gz	QELDAYDXUHGIPF-BAXPTACRSA-N	0	0	476.913	3.814	50	30		JHEARN
C=CCn1c(=O)c2c(ncn2CC(=O)c2cccc(OC)c2)n(-c2ccc(C(C)C)cc2)c1=O	ZINC000034693295	569646817	/nfs/dbraw/zinc/64/68/17/569646817.db2.gz	RKGJULQEILTUDM-UHFFFAOYSA-N	0	0	458.518	3.550	50	30		JHEARN
N#Cc1ccccc1Cn1cnc2c1c(=O)n(Cc1ccccc1F)c(=O)n2-c1ccc(F)cc1	ZINC000034694481	569647357	/nfs/dbraw/zinc/64/73/57/569647357.db2.gz	YYAKHGCIJFREET-UHFFFAOYSA-N	0	0	469.451	3.595	50	30		JHEARN
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(C)cc(CN2CCOCC2)c1C	ZINC000066089579	569676982	/nfs/dbraw/zinc/67/69/82/569676982.db2.gz	YNVUUZWELBHOGJ-QFIPXVFZSA-N	0	0	468.594	3.626	50	30		JHEARN
Cc1cccc(-c2c3c(c4n2C(C)(C)CO[C@@H]4c2ccc(C#N)cc2)n(C)c(=O)n(C)c3=O)c1	ZINC000035178743	569677406	/nfs/dbraw/zinc/67/74/06/569677406.db2.gz	JWBFAVSPPNPJRJ-XMMPIXPASA-N	0	0	454.530	3.741	50	30		JHEARN
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(OCC)cc3)C2=O)cc1OC	ZINC000035305393	569679958	/nfs/dbraw/zinc/67/99/58/569679958.db2.gz	MKGQHFDJBBIXHA-STZFKDTASA-N	0	0	466.515	3.781	50	30		JHEARN
CCN(CC)C(=O)c1ccc2oc(CN3CCN(C(=O)Nc4ccc(F)cc4F)CC3)nc2c1	ZINC000082087981	569708177	/nfs/dbraw/zinc/70/81/77/569708177.db2.gz	IMDSBRJIXWEBDV-UHFFFAOYSA-N	0	0	471.508	3.951	50	30		JHEARN
CC[C@@H](C)[C@@H](NC(=O)Nc1cccc(C#N)c1)C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1	ZINC000035729434	569709041	/nfs/dbraw/zinc/70/90/41/569709041.db2.gz	RSNKGIKQOLNQET-BFUOFWGJSA-N	0	0	478.534	3.980	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccc(Cl)c1)c1ccc2c(c1)OCCO2	ZINC000095483874	569725356	/nfs/dbraw/zinc/72/53/56/569725356.db2.gz	XKVWKCJYFALKEM-JOCHJYFZSA-N	0	0	479.920	3.976	50	30		JHEARN
COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3SCCC#N)CC2)cc1	ZINC000095953554	569731624	/nfs/dbraw/zinc/73/16/24/569731624.db2.gz	FWVNAKWRPLJJLB-UHFFFAOYSA-N	0	0	459.593	3.740	50	30		JHEARN
COc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2ccncc2)cc2c1OCO2	ZINC000096335806	569740205	/nfs/dbraw/zinc/74/02/05/569740205.db2.gz	VNIKNCHCIQRNDM-LJQANCHMSA-N	0	0	450.472	3.659	50	30		JHEARN
COc1ccc(/C=C2/Oc3c(cc4c(c3C)OCN(CCCN3CCOCC3)C4)C2=O)cc1OC	ZINC000096600540	569742352	/nfs/dbraw/zinc/74/23/52/569742352.db2.gz	VGFFJCTUKPPANR-ZVHZXABRSA-N	0	0	480.561	3.503	50	30		JHEARN
C[C@@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1	ZINC000096797849	569743172	/nfs/dbraw/zinc/74/31/72/569743172.db2.gz	WOLSJZNYBSTLIU-AWEZNQCLSA-N	0	0	475.427	3.854	50	30		JHEARN
CCCc1nc(N2CCN(CC(=O)N[C@@H](C)Cc3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2	ZINC000097513863	569745405	/nfs/dbraw/zinc/74/54/05/569745405.db2.gz	BYCHIQZVRIVGJC-NRFANRHFSA-N	0	0	489.664	3.626	50	30		JHEARN
COc1c2ccccc2c(OC)c2cc(S(=O)(=O)ON3C(=O)c4ccccc4C3=O)ccc21	ZINC000098086367	569750424	/nfs/dbraw/zinc/75/04/24/569750424.db2.gz	OXDMGXBESOWGSU-UHFFFAOYSA-N	0	0	463.467	3.927	50	30		JHEARN
Cc1cccc(N2/C(=N\C(=O)c3ccc(Br)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000100293402	569756916	/nfs/dbraw/zinc/75/69/16/569756916.db2.gz	HARCZTWHTBQRQI-SFEXGQDGSA-N	0	0	465.394	3.673	50	30		JHEARN
O=C1CC(c2ccccc2)CC(=O)C1=CNCCN1CCN(C(=S)Nc2cccc(Cl)c2)CC1	ZINC000100488919	569761998	/nfs/dbraw/zinc/76/19/98/569761998.db2.gz	JIWSLXVUUBSAJV-UHFFFAOYSA-N	0	0	497.064	3.844	50	30		JHEARN
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2/sc3ccc(C)c(C)c3n2C)cc1	ZINC000100821323	569771281	/nfs/dbraw/zinc/77/12/81/569771281.db2.gz	YCTIADOAXCFVTM-WCWDXBQESA-N	0	0	455.605	3.960	50	30		JHEARN
C#CCn1c2c(cccc2Cl)s/c1=N\C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1	ZINC000100893303	569774502	/nfs/dbraw/zinc/77/45/02/569774502.db2.gz	UAMWRKFGZNHESU-LNVKXUELSA-N	0	0	459.980	3.515	50	30		JHEARN
COC(=O)C1C(=O)[C@@H](C(=O)OC)[C@H](c2ccc(C#N)cc2)C(C#N)(C#N)[C@H]1c1ccc(C)cc1	ZINC000100914882	569775523	/nfs/dbraw/zinc/77/55/23/569775523.db2.gz	SWDNLVJVNOMMMY-FKBYEOEOSA-N	0	0	455.470	3.556	50	30		JHEARN
COc1ccc([C@H]2c3c(=N)n(CCCn4ccnc4)cnc3OC3=C2C(=O)CC(C)(C)C3)cc1	ZINC000101158925	569784997	/nfs/dbraw/zinc/78/49/97/569784997.db2.gz	VQTZGMNKFIGIAX-OAQYLSRUSA-N	0	0	459.550	3.825	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000101286980	569789113	/nfs/dbraw/zinc/78/91/13/569789113.db2.gz	DZBZWTQELGOVIC-AYWGPLOBSA-N	0	0	488.500	3.868	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000101286994	569789231	/nfs/dbraw/zinc/78/92/31/569789231.db2.gz	QUDAUEQBQGEGNM-AYWGPLOBSA-N	0	0	488.500	3.868	50	30		JHEARN
CCOC(=O)[C@@H]1[C@@H](c2ccccc2)NC(=S)N[C@]1(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000101388215	569795671	/nfs/dbraw/zinc/79/56/71/569795671.db2.gz	WYFGGVSUGAVBJA-OPQQBVKSSA-N	0	0	498.367	3.542	50	30		JHEARN
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)cc1	ZINC000102170078	569810534	/nfs/dbraw/zinc/81/05/34/569810534.db2.gz	IEINFSPXWLBMMR-NPJIAGGLSA-N	0	0	478.589	3.865	50	30		JHEARN
C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)c1	ZINC000039850450	569812111	/nfs/dbraw/zinc/81/21/11/569812111.db2.gz	CDAKHXZDXPUNOP-FOOJEKODSA-N	0	0	474.582	3.672	50	30		JHEARN
COc1ccc(C(=O)[C@@H]2C(c3ccccc3OCC#N)=NO[C@]23c2ccccc2NC3=O)cc1	ZINC000102898516	569826640	/nfs/dbraw/zinc/82/66/40/569826640.db2.gz	ICKJCDGAPQAZLY-BKMJKUGQSA-N	0	0	453.454	3.679	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)c(C)c1	ZINC000102930614	569828030	/nfs/dbraw/zinc/82/80/30/569828030.db2.gz	PMYCQLYYFPSCBU-ZHHPLPSFSA-N	0	0	484.980	3.801	50	30		JHEARN
CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000102931647	569828469	/nfs/dbraw/zinc/82/84/69/569828469.db2.gz	ZDXRHIXABFYAFF-ZHHPLPSFSA-N	0	0	463.578	3.523	50	30		JHEARN
COc1ccc(OC)c([C@H]2c3c(=O)[nH]c(=O)n(Cc4ccccc4)c3NC3=C2C(=O)CC(C)(C)C3)c1	ZINC000044974023	569839869	/nfs/dbraw/zinc/83/98/69/569839869.db2.gz	OVBKTXYRDRRGBY-JOCHJYFZSA-N	0	0	487.556	3.803	50	30		JHEARN
COc1ccc(Cl)cc1NC(=NCc1ccncc1)NC(=O)c1ccc(OC)c(OC)c1	ZINC000045939546	569840345	/nfs/dbraw/zinc/84/03/45/569840345.db2.gz	ABNQIUIEXCRJHV-UHFFFAOYSA-N	0	0	454.914	3.968	50	30		JHEARN
CCc1cccc(NC(=NC(=O)c2ccc(CN3CCOCC3)cc2)NCc2ccncc2)c1	ZINC000045940137	569840385	/nfs/dbraw/zinc/84/03/85/569840385.db2.gz	AHBAFYDVAJPVCH-UHFFFAOYSA-N	0	0	457.578	3.874	50	30		JHEARN
COc1cc([C@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)cc(OC)c1OC	ZINC000104164930	569842209	/nfs/dbraw/zinc/84/22/09/569842209.db2.gz	SSOBZQLESBNXPE-KRWDZBQOSA-N	0	0	461.474	3.583	50	30		JHEARN
Cc1ccc(NC(=O)CN2CCN(C(Nc3cccc(C(=O)[O-])c3)=[NH+]Cc3ccccc3)CC2)cc1	ZINC000046021857	569842346	/nfs/dbraw/zinc/84/23/46/569842346.db2.gz	MCVXVFDQHREXFA-UHFFFAOYSA-N	0	0	485.588	3.727	50	30		JHEARN
COc1cc(OC)cc(C(=O)N=C(NC[C@@H]2CCCO2)Nc2ccc(Br)cc2)c1	ZINC000046129456	569844850	/nfs/dbraw/zinc/84/48/50/569844850.db2.gz	ZGRDCOILCFILRD-KRWDZBQOSA-N	0	0	462.344	3.843	50	30		JHEARN
COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccc5c(c3)n(C)c(=O)n5C)CC(=O)O4)C2=O)cc1	ZINC000217710759	569881158	/nfs/dbraw/zinc/88/11/58/569881158.db2.gz	BQGZPZICQDLDOS-OLRBPVQESA-N	0	0	482.492	3.943	50	30	biogenic	JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccc(Cl)cc1	ZINC000239030581	570048565	/nfs/dbraw/zinc/04/85/65/570048565.db2.gz	CCEAPBNRUALIJI-XWRIVVANSA-N	0	0	475.969	3.921	50	30		JHEARN
C=CCOC[C@@H](O)C[N@H+](CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C(C)C	ZINC000245330647	570067002	/nfs/dbraw/zinc/06/70/02/570067002.db2.gz	ZYAQFKLLJPJQTR-NZQKXSOJSA-N	0	0	476.614	3.666	50	30		JHEARN
CCC[C@H]1SC(=NN=Cc2cc(C)ccc2OS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)NC1=O	ZINC000252608820	570085931	/nfs/dbraw/zinc/08/59/31/570085931.db2.gz	HNPAAFFCJYLONK-LJQANCHMSA-N	0	0	490.563	3.701	50	30		JHEARN
O=[N+]([O-])c1cc2c(cc1C=NN=c1nc3[nH]onc-3nc1Nc1ccc(Br)cc1)OCO2	ZINC000252616752	570086625	/nfs/dbraw/zinc/08/66/25/570086625.db2.gz	KEUBQZDQKAYNCH-UHFFFAOYSA-N	0	0	499.241	3.602	50	30		JHEARN
CCOC(=O)c1c2c(sc1NC(C)=O)C(=NOC(=O)c1cc(OC)c(OC)c(OC)c1)CCC2	ZINC000252625323	570088304	/nfs/dbraw/zinc/08/83/04/570088304.db2.gz	QHMPULKEKSEUOE-UHFFFAOYSA-N	0	0	490.534	3.806	50	30		JHEARN
COc1ccc(C(=O)Nc2ccc(C(C)=NNS(=O)(=O)Cc3ccccc3)cc2)cc1OC	ZINC000252631491	570089358	/nfs/dbraw/zinc/08/93/58/570089358.db2.gz	VLIYLWUQAFEHLK-UHFFFAOYSA-N	0	0	467.547	3.800	50	30		JHEARN
CCOC(=O)COc1ccc(/C=C2\SC(=Nc3ccccc3)N(CCOC)C2=O)cc1OC	ZINC000252633731	570089623	/nfs/dbraw/zinc/08/96/23/570089623.db2.gz	WGAYQSGEFRVJBD-AQAUNXFGSA-N	0	0	470.547	3.888	50	30		JHEARN
COC(=O)C1=C(N)n2c(=O)c(=Cc3ccc(C(C)C)cc3)sc2=C(C#N)[C@@H]1c1ccc(C(C)C)cc1	ZINC000252675918	570093435	/nfs/dbraw/zinc/09/34/35/570093435.db2.gz	VKZJERGLTYMWTL-DEOSSOPVSA-N	0	0	499.636	3.757	50	30		JHEARN
C=CCn1c(=O)c(=C2Sc3ccccc3N2C)sc1=C1C(=O)N(c2ccc(Cl)cc2)N=C1C	ZINC000252676414	570093691	/nfs/dbraw/zinc/09/36/91/570093691.db2.gz	XAGMZRBSLDWBRG-UHFFFAOYSA-N	0	0	495.029	3.630	50	30		JHEARN
C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/Cc3ccccc3)[C@]1(O)CC[C@H]2C1=CC(=O)OC1	ZINC000253530756	570102981	/nfs/dbraw/zinc/10/29/81/570102981.db2.gz	XHCMFPDIAHSYCE-ZSXCUHAKSA-N	0	0	493.644	3.970	50	30	biogenic	JHEARN
COc1ccc(OC)c(C(=O)C2=Cc3c(OC)c4c(c(Br)c3CCN2C)OCO4)c1	ZINC000263584874	570170752	/nfs/dbraw/zinc/17/07/52/570170752.db2.gz	BSKIBSSUBNBSGY-UHFFFAOYSA-N	0	0	476.323	3.915	50	30	biogenic	JHEARN
CCOc1ccc(-n2c(N)c(S(=O)(=O)c3ccc(Cl)cc3)c3nc(C#N)c(C#N)nc32)cc1	ZINC000001907201	194154756	/nfs/dbraw/zinc/15/47/56/194154756.db2.gz	KSAJRSLYZSJALK-UHFFFAOYSA-N	0	0	478.921	3.631	50	30		JHEARN
CSCC[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1sc2c(c1C#N)CCCC2	ZINC000002855167	194166521	/nfs/dbraw/zinc/16/65/21/194166521.db2.gz	DDROYVCERFRCBS-SFHVURJKSA-N	0	0	471.604	3.532	50	30	biogenic	JHEARN
C=CCSc1nnc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)s1	ZINC000003345987	194293171	/nfs/dbraw/zinc/29/31/71/194293171.db2.gz	GASMBTUWRDLTFW-UHFFFAOYSA-N	0	0	490.632	3.967	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nnc1-c1ccccc1	ZINC000003360081	194299941	/nfs/dbraw/zinc/29/99/41/194299941.db2.gz	KNXFZEJYMPSCHT-UHFFFAOYSA-N	0	0	453.593	3.901	50	30		JHEARN
COc1ccc(-n2c(SCC(=O)Nc3cccc(C#N)c3)nc3ccc(O)cc3c2=O)cc1OC	ZINC000003438254	194324576	/nfs/dbraw/zinc/32/45/76/194324576.db2.gz	YSFAHUYZFQOMDS-UHFFFAOYSA-N	0	0	488.525	3.711	50	30		JHEARN
C=CCOC(=O)C1=C(C)N=C2S[C@H](CC)C(=O)N2[C@H]1c1ccc(OC(C)=O)c(OCC)c1	ZINC000003636890	194346145	/nfs/dbraw/zinc/34/61/45/194346145.db2.gz	XCJMLEBEJCQWKC-QUCCMNQESA-N	0	0	458.536	3.779	50	30		JHEARN
COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/[C@H]2CCS(=O)(=O)C2)cc1Br	ZINC000004008738	194369209	/nfs/dbraw/zinc/36/92/09/194369209.db2.gz	PBGUOGPNEYBMAX-FZJZADEZSA-N	0	0	474.380	3.916	50	30		JHEARN
CCOC(=O)c1nn(-c2ccccc2)c(=NC(N=Nc2ccccc2)C(=O)OCC)n1-c1ccccc1	ZINC000008386495	194439524	/nfs/dbraw/zinc/43/95/24/194439524.db2.gz	UPGHRTLFELNYMF-JAWDDBLISA-N	0	0	498.543	3.729	50	30		JHEARN
CCOC(=O)C1=C(N)N(c2ccc([N+](=O)[O-])cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccnc1	ZINC000008405737	194442521	/nfs/dbraw/zinc/44/25/21/194442521.db2.gz	VHYMAHCVFIHEKS-HXUWFJFHSA-N	0	0	462.506	3.970	50	30		JHEARN
COc1ccc(CCn2c(N)c(-c3nc4ccccc4[nH]3)c3nc(C#N)c(C#N)nc32)cc1OC	ZINC000009086957	194523217	/nfs/dbraw/zinc/52/32/17/194523217.db2.gz	OUFJMMXWZVKTTR-UHFFFAOYSA-N	0	0	464.489	3.560	50	30		JHEARN
C[C@H](Oc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	ZINC000012788834	195130130	/nfs/dbraw/zinc/13/01/30/195130130.db2.gz	QPELPJXOAVOLQV-FQEVSTJZSA-N	0	0	475.570	3.526	50	30		JHEARN
CCOc1cc(C#N)cc(Br)c1OC(=O)c1ccc2c(c1)nc(C)c(=O)n2CC	ZINC000012887238	195170870	/nfs/dbraw/zinc/17/08/70/195170870.db2.gz	VVFAGFOIHNJMLY-UHFFFAOYSA-N	0	0	456.296	3.977	50	30		JHEARN
CCOC(=O)CCN1C/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)C1	ZINC000058264049	195375135	/nfs/dbraw/zinc/37/51/35/195375135.db2.gz	RRRBAHMLURRZAB-UHWBUFEVSA-N	0	0	465.462	3.808	50	30		JHEARN
CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000102374184	130124056	/nfs/dbraw/zinc/12/40/56/130124056.db2.gz	XHHLPWHQHSYHHF-ZHHPLPSFSA-N	0	0	484.980	3.881	50	30		JHEARN
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2)c1C	ZINC000102497428	130151044	/nfs/dbraw/zinc/15/10/44/130151044.db2.gz	QBZBODGDLXHIST-HFEWCJDKSA-N	0	0	476.533	3.517	50	30		JHEARN
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OCC)cc2)cc1	ZINC000102543551	130199905	/nfs/dbraw/zinc/19/99/05/130199905.db2.gz	XVGHNYKNJJTCES-NPJIAGGLSA-N	0	0	494.588	3.628	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2OC)cc1OC	ZINC000102733491	130277493	/nfs/dbraw/zinc/27/74/93/130277493.db2.gz	ZMOQVQUJQMZERD-MRJHHRETSA-N	0	0	450.447	3.635	50	30		JHEARN
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1	ZINC000102799396	130308064	/nfs/dbraw/zinc/30/80/64/130308064.db2.gz	UUAHJFWYUQWONV-UYAGBXLBSA-N	0	0	455.894	3.727	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccc(Br)c1	ZINC000102864635	130336547	/nfs/dbraw/zinc/33/65/47/130336547.db2.gz	KKKNENQTXIPZJP-WOOAAIBNSA-N	0	0	460.324	3.916	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1C	ZINC000102866219	130339580	/nfs/dbraw/zinc/33/95/80/130339580.db2.gz	CBZPLGVOVUTZGV-HOGKFDNTSA-N	0	0	459.458	3.929	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1OC	ZINC000102874204	130346246	/nfs/dbraw/zinc/34/62/46/130346246.db2.gz	VUOROKBEYIMLBV-MOBKVPTQSA-N	0	0	475.457	3.629	50	30		JHEARN
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(Cl)c2)c1C	ZINC000102877381	130350351	/nfs/dbraw/zinc/35/03/51/130350351.db2.gz	UCIZWGYKAMVIGF-PGVNHDJNSA-N	0	0	496.951	3.780	50	30		JHEARN
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2OC)c1C	ZINC000102882230	130360426	/nfs/dbraw/zinc/36/04/26/130360426.db2.gz	ILFPBAPLQMQJSW-COUQNMRISA-N	0	0	489.528	3.834	50	30		JHEARN
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1	ZINC000102894819	130377359	/nfs/dbraw/zinc/37/73/59/130377359.db2.gz	ZTTSNHGGDURPBS-ZHHPLPSFSA-N	0	0	499.560	3.959	50	30		JHEARN
C#CCOC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)C1CC1	ZINC000036304519	518309938	/nfs/dbraw/zinc/30/99/38/518309938.db2.gz	PADBBXZHHAOSFD-HSZRJFAPSA-N	0	0	461.562	3.957	50	30		JHEARN
C#CCOC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C1CC1	ZINC000036302157	518310192	/nfs/dbraw/zinc/31/01/92/518310192.db2.gz	FKCKRVKUSHSDCI-HSZRJFAPSA-N	0	0	461.562	3.957	50	30		JHEARN
C#CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3ccc(F)cc3)n2)cc1OC	ZINC000015670592	518327766	/nfs/dbraw/zinc/32/77/66/518327766.db2.gz	ZLKFOKQLDCXKQG-IBGZPJMESA-N	0	0	484.491	3.667	50	30		JHEARN
C/C(=N\S(=O)(=O)c1ccc(C)cc1)N1CCCN(S(=O)(=O)c2ccc(C)cc2)[C@H]1C(C)C	ZINC000003640854	518472086	/nfs/dbraw/zinc/47/20/86/518472086.db2.gz	HDDJUVBJYOPNFT-OSSILQDYSA-N	0	0	477.652	3.789	50	30		JHEARN
C=CCC[C@@H](O)CN(CCOC)CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1OC	ZINC000036308981	518716163	/nfs/dbraw/zinc/71/61/63/518716163.db2.gz	JRPKXCPZFSKBHO-IRLDBZIGSA-N	0	0	488.650	3.537	50	30		JHEARN
C=CCN(CC(=O)N1CCCN(c2ccc(-c3ccccc3)nn2)CC1)C(=O)c1ccccc1C	ZINC000036072770	518747173	/nfs/dbraw/zinc/74/71/73/518747173.db2.gz	ZECBYLXTXTVMSI-UHFFFAOYSA-N	0	0	469.589	3.819	50	30		JHEARN
C=CCN(CC(=O)N1CCCN(c2ccc(-c3ccc(F)cc3)nn2)CC1)C(=O)c1ccc(C)cc1	ZINC000036083282	518747395	/nfs/dbraw/zinc/74/73/95/518747395.db2.gz	BYMFMSUATJKHPR-UHFFFAOYSA-N	0	0	487.579	3.958	50	30		JHEARN
C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)c(C)c1)C(=O)COC	ZINC000036116384	518754343	/nfs/dbraw/zinc/75/43/43/518754343.db2.gz	RVJMODGZXGBDCS-HXUWFJFHSA-N	0	0	462.999	3.876	50	30		JHEARN
C=CCN(CC(=O)Nc1cc2c(cc1Cl)OCCO2)S(=O)(=O)c1cccc(C(F)(F)F)c1	ZINC000010858517	518755118	/nfs/dbraw/zinc/75/51/18/518755118.db2.gz	XAMDMRIJYLRRHZ-UHFFFAOYSA-N	0	0	490.887	3.945	50	30		JHEARN
C=CCN(CC(=O)Nc1ccc(N2CCN(C(=O)NC(C)(C)C)CC2)cc1)C(=O)c1ccccc1	ZINC000036016545	518757323	/nfs/dbraw/zinc/75/73/23/518757323.db2.gz	YHLSSWFDAGGEGD-UHFFFAOYSA-N	0	0	477.609	3.584	50	30		JHEARN
C=CCN(CC=C)C(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N(CCc2cccc(OC)c2)C3=O)C1	ZINC000012244053	518767032	/nfs/dbraw/zinc/76/70/32/518767032.db2.gz	PYBHVUBCMIHCHL-JOCHJYFZSA-N	0	0	487.600	3.951	50	30		JHEARN
C=CCN1C(=O)/C(=C/c2c(NC[C@@H](O)c3ccccc3)nc3c(C)cccn3c2=O)SC1=S	ZINC000009346442	518824041	/nfs/dbraw/zinc/82/40/41/518824041.db2.gz	DBIQQGIIDFHOAT-ZJYZBMPFSA-N	0	0	478.599	3.536	50	30		JHEARN
C=CCN1C(=O)/C(=C/c2ccccc2OS(=O)(=O)c2ccccc2[N+](=O)[O-])SC1=S	ZINC000006192609	518834298	/nfs/dbraw/zinc/83/42/98/518834298.db2.gz	VMCFMSLJOUGOJB-FOWTUZBSSA-N	0	0	462.530	3.750	50	30		JHEARN
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N\c1c(C)n(C)n(-c2ccccc2)c1=O	ZINC000013153524	518843101	/nfs/dbraw/zinc/84/31/01/518843101.db2.gz	DYGYXSOVQRKBPI-PCCZYRSZSA-N	0	0	475.574	3.631	50	30		JHEARN
C=CCN1C(=O)[C@@H](CC(C)C)NC12CCN(S(=O)(=O)c1cccc(Cl)c1Cl)CC2	ZINC000036038475	518843391	/nfs/dbraw/zinc/84/33/91/518843391.db2.gz	RFKPQZWAQFQSNJ-MRXNPFEDSA-N	0	0	460.427	3.507	50	30		JHEARN
C=CCN1C(=O)c2ccc(C(=O)N(CC)CC(=O)Nc3c(Cl)cccc3Cl)cc2C1=O	ZINC000012481185	518849808	/nfs/dbraw/zinc/84/98/08/518849808.db2.gz	WAIFYWZCNOXCQG-UHFFFAOYSA-N	0	0	460.317	3.876	50	30		JHEARN
C=CCN1C(=O)c2ccc(C(=O)Nc3ccc(S(=O)(=O)N4[C@H](C)CCC[C@H]4C)cc3)cc2C1=O	ZINC000015020231	518851204	/nfs/dbraw/zinc/85/12/04/518851204.db2.gz	UNPSXXQRHDVIQX-IAGOWNOFSA-N	0	0	481.574	3.673	50	30		JHEARN
C=CCN1C2=C(C(=O)N(CC(=O)NCC(C)C)C2)[C@H](c2cccc(Oc3ccccc3)c2)NC1=O	ZINC000035969623	518854566	/nfs/dbraw/zinc/85/45/66/518854566.db2.gz	NCGCENOZSBMZTO-VWLOTQADSA-N	0	0	474.561	3.600	50	30		JHEARN
C=CCN1C2=C(C(=O)N([C@@H](C(=O)NCC(C)C)c3ccccc3)C2)[C@H](c2cccc(F)c2)NC1=O	ZINC000035968658	518856274	/nfs/dbraw/zinc/85/62/74/518856274.db2.gz	RXCJLCSBMKOIHN-BJKOFHAPSA-N	0	0	476.552	3.688	50	30		JHEARN
C=CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)OCCCC)=C(N)OC1=C2C(=O)CC(C)(C)C1	ZINC000009088683	518877593	/nfs/dbraw/zinc/87/75/93/518877593.db2.gz	HKZQNJRYLXAYTE-SANMLTNESA-N	0	0	450.535	3.644	50	30		JHEARN
C=CCNc1nc2ccc(C)cn2c(=O)c1/C=C1/SC(=S)N(Cc2ccc3c(c2)OCO3)C1=O	ZINC000033381655	518963917	/nfs/dbraw/zinc/96/39/17/518963917.db2.gz	MWWFYZCDVXQVQR-VXLYETTFSA-N	0	0	492.582	3.731	50	30		JHEARN
C=CCOC(=O)c1sc2[nH]c(CN(Cc3ccccc3)C[C@H](O)COCC(C)C)nc(=O)c2c1C	ZINC000036206779	518980437	/nfs/dbraw/zinc/98/04/37/518980437.db2.gz	VXUFHFAVFRGLIE-FQEVSTJZSA-N	0	0	499.633	3.672	50	30		JHEARN
C=CCOC[C@@H](O)CN(Cc1ccco1)Cc1nc(=O)c2c(-c3ccccc3OC)csc2[nH]1	ZINC000036207122	518990265	/nfs/dbraw/zinc/99/02/65/518990265.db2.gz	MNVOIAPSXCSIIB-KRWDZBQOSA-N	0	0	481.574	3.819	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1C	ZINC000009994050	519018039	/nfs/dbraw/zinc/01/80/39/519018039.db2.gz	MHNCTGMATNOQLP-VWLOTQADSA-N	0	0	494.563	4.000	50	30		JHEARN
C=CCOc1ccccc1CN1C(=O)[C@]2(SC(NC(C)=O)=NN2C(C)=O)c2cc(C)cc(C)c21	ZINC000009872139	519067790	/nfs/dbraw/zinc/06/77/90/519067790.db2.gz	PHBSHVQZSBFRHT-RUZDIDTESA-N	0	0	478.574	3.570	50	30		JHEARN
C=CCOc1ccccc1CN1c2ccc(Cl)cc2[C@@]2(SC(NC(C)=O)=NN2C(C)=O)C1=O	ZINC000009871952	519072675	/nfs/dbraw/zinc/07/26/75/519072675.db2.gz	CBPLPHIGZZYXDL-HSZRJFAPSA-N	0	0	484.965	3.607	50	30		JHEARN
C=CCn1c(CC(=O)Nc2ccccc2CC)nnc1SCc1nc2ccccc2c(=O)[nH]1	ZINC000067189962	519176736	/nfs/dbraw/zinc/17/67/36/519176736.db2.gz	OAPKVBIPKZFYFC-UHFFFAOYSA-N	0	0	460.563	3.737	50	30		JHEARN
C=CCn1c(CN(CC2CC2)S(=O)(=O)c2ccc(C)cc2)cnc1S(=O)(=O)Cc1ccccc1	ZINC000036032472	519179495	/nfs/dbraw/zinc/17/94/95/519179495.db2.gz	DEPOWAUQXTVZIG-UHFFFAOYSA-N	0	0	499.658	3.952	50	30		JHEARN
C=CCn1c(CN(C[C@H]2CCCO2)C(=O)c2ccccc2)cnc1S(=O)(=O)Cc1ccccc1	ZINC000036031258	519180555	/nfs/dbraw/zinc/18/05/55/519180555.db2.gz	RKNRQYAHNQVLBI-XMMPIXPASA-N	0	0	479.602	3.864	50	30		JHEARN
C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C	ZINC000016345964	519187136	/nfs/dbraw/zinc/18/71/36/519187136.db2.gz	NYAMJBRMNRIQJJ-UHFFFAOYSA-N	0	0	469.523	3.999	50	30		JHEARN
C=CCn1c(SCC(=O)N(C)c2ccccc2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1	ZINC000003418406	519200054	/nfs/dbraw/zinc/20/00/54/519200054.db2.gz	ZKTBNAYKONUNRE-UHFFFAOYSA-N	0	0	499.662	3.917	50	30		JHEARN
C=CCn1c(SCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)nnc1C1CCCCC1	ZINC000022835712	519202073	/nfs/dbraw/zinc/20/20/73/519202073.db2.gz	JYCUDGOSZYWCSM-UHFFFAOYSA-N	0	0	483.638	3.677	50	30		JHEARN
C=CCn1c(SCC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)nnc1-c1ccc(OC)cc1	ZINC000010404896	519209697	/nfs/dbraw/zinc/20/96/97/519209697.db2.gz	YLZKTRPVDGOKGN-INIZCTEOSA-N	0	0	466.563	3.880	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)nnc1[C@@H](C)NC(=O)c1ccccc1	ZINC000002880169	519215756	/nfs/dbraw/zinc/21/57/56/519215756.db2.gz	NKKXGPJCMDEYBL-MRXNPFEDSA-N	0	0	480.550	3.903	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1	ZINC000009262309	519218696	/nfs/dbraw/zinc/21/86/96/519218696.db2.gz	GJLZFNMGJZRTSS-OAHLLOKOSA-N	0	0	496.549	3.603	50	30		JHEARN
C=CCn1c(SCc2nc(-c3ccc(OC)c(OC)c3)no2)nc2cc3c(cc2c1=O)OCO3	ZINC000033279714	519246835	/nfs/dbraw/zinc/24/68/35/519246835.db2.gz	LANGAHPEXLGMOQ-UHFFFAOYSA-N	0	0	480.502	3.671	50	30		JHEARN
C=CCn1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1[C@H]1COc2ccccc2O1	ZINC000009503200	519251656	/nfs/dbraw/zinc/25/16/56/519251656.db2.gz	RVJOXHDNASAHNF-VBKZILBWSA-N	0	0	466.519	3.825	50	30		JHEARN
C=CCn1c(S[C@@H](C)C(=O)c2ccc(NS(C)(=O)=O)cc2)nnc1-c1ccccc1OC	ZINC000009467460	519254114	/nfs/dbraw/zinc/25/41/14/519254114.db2.gz	UBWFECVQSNYCRX-HNNXBMFYSA-N	0	0	472.592	3.875	50	30		JHEARN
C=CCn1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1[C@H](C)NC(=O)c1ccccc1F	ZINC000009328912	519256626	/nfs/dbraw/zinc/25/66/26/519256626.db2.gz	NCNJVAOHIMZGQG-LSDHHAIUSA-N	0	0	497.552	3.942	50	30		JHEARN
C=CCn1c2ccccc2nc1SCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	ZINC000011650668	519268236	/nfs/dbraw/zinc/26/82/36/519268236.db2.gz	YDJZSUZGYSQSKL-UHFFFAOYSA-N	0	0	491.038	3.501	50	30		JHEARN
C=CCn1cnnc1SCC(=O)Nc1cccc(-c2nc3sc(C)c(C)c3c(=O)[nH]2)c1	ZINC000022712429	519285302	/nfs/dbraw/zinc/28/53/02/519285302.db2.gz	WULBUPRFCJRVBG-UHFFFAOYSA-N	0	0	452.565	3.777	50	30		JHEARN
CCCCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)c(C)c1	ZINC000009909605	519922154	/nfs/dbraw/zinc/92/21/54/519922154.db2.gz	AVTPZBWDDXFYFL-SKOAFDGASA-N	0	0	459.431	3.939	50	30		JHEARN
CCCOc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1	ZINC000009069410	520469223	/nfs/dbraw/zinc/46/92/23/520469223.db2.gz	FNRRBBNVTGZGJC-AYWGPLOBSA-N	0	0	484.980	3.883	50	30		JHEARN
CCOc1cc(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1OC(=O)c1ccco1	ZINC000009296454	520642318	/nfs/dbraw/zinc/64/23/18/520642318.db2.gz	LTPKWRICMQAIAE-YZSQISJMSA-N	0	0	491.552	3.729	50	30		JHEARN
CCOc1cc(/C=N/O)cc(I)c1OS(=O)(=O)c1ccc(C)cc1	ZINC000016688755	520645310	/nfs/dbraw/zinc/64/53/10/520645310.db2.gz	CKUSWGXAQWROAZ-VCHYOVAHSA-N	0	0	461.277	3.574	50	30		JHEARN
CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)ccc1O	ZINC000015952882	520775314	/nfs/dbraw/zinc/77/53/14/520775314.db2.gz	VSVVESFCRKIMBV-PGRDOPGGSA-N	0	0	453.491	3.557	50	30		JHEARN
CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1C	ZINC000009993569	520878925	/nfs/dbraw/zinc/87/89/25/520878925.db2.gz	PFQCVDKJNYMYAQ-HSZRJFAPSA-N	0	0	484.980	3.958	50	30		JHEARN
CCCCOc1cccc(N2C(=NC(=O)Cc3ccccc3OC)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000009423394	520902426	/nfs/dbraw/zinc/90/24/26/520902426.db2.gz	FOMKZOPWWJEXLW-MUBXWAQPSA-N	0	0	488.631	3.718	50	30		JHEARN
CCOc1ccc(NC(=Nc2nc(C)cc(C)n2)NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1	ZINC000006142629	521032870	/nfs/dbraw/zinc/03/28/70/521032870.db2.gz	LMYGHAVBZKKSFJ-UHFFFAOYSA-N	0	0	482.566	3.719	50	30		JHEARN
CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)cc1OC	ZINC000009042603	521269712	/nfs/dbraw/zinc/26/97/12/521269712.db2.gz	WNZVDANQWGIUAH-NRFANRHFSA-N	0	0	451.479	3.552	50	30		JHEARN
CCOC(=O)c1c(C)c(C)sc1NC(=O)COC(=O)/C=C\c1ccc(OCC#N)c(OC)c1	ZINC000033797445	521389598	/nfs/dbraw/zinc/38/95/98/521389598.db2.gz	KUMJNBJIOAXORG-CLFYSBASSA-N	0	0	472.519	3.648	50	30		JHEARN
CCOc1cccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)c1	ZINC000006143607	521422238	/nfs/dbraw/zinc/42/22/38/521422238.db2.gz	HSXIFSXFMGTQAI-DEOSSOPVSA-N	0	0	476.529	3.742	50	30		JHEARN
CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(C(=O)OCC)cc3)CC(=O)N2C)cc1	ZINC000009122344	521463414	/nfs/dbraw/zinc/46/34/14/521463414.db2.gz	QKZAEYUDNYPISY-BOKVAXDPSA-N	0	0	483.546	3.630	50	30		JHEARN
CCOc1ccccc1N1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)O[C@H](C)COC)CC1	ZINC000009356770	521517884	/nfs/dbraw/zinc/51/78/84/521517884.db2.gz	LBQDLGUGMPHNMD-UXHICEINSA-N	0	0	489.576	3.540	50	30		JHEARN
CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N\S(=O)(=O)c1ccc(C)cc1	ZINC000011851613	521533302	/nfs/dbraw/zinc/53/33/02/521533302.db2.gz	WPRJSAFCHZZTSM-DVCONVQISA-N	0	0	465.984	3.686	50	30		JHEARN
CCCc1noc(Cn2cnc3c4cc(OC)ccc4n(Cc4cccc(C#N)c4)c3c2=O)n1	ZINC000033311864	521591188	/nfs/dbraw/zinc/59/11/88/521591188.db2.gz	REIQXQQFKOGWOY-UHFFFAOYSA-N	0	0	454.490	3.664	50	30		JHEARN
CC[C@@H](C#C[C@H](CC)OS(=O)(=O)c1ccc(C)cc1)OS(=O)(=O)c1ccc(C)cc1	ZINC000003132637	521802418	/nfs/dbraw/zinc/80/24/18/521802418.db2.gz	OVBIBSDMEDIKRE-PMACEKPBSA-N	0	0	450.578	3.975	50	30		JHEARN
COc1cc(CN=Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCOCC3)n2)ccc1O	ZINC000014920027	521996488	/nfs/dbraw/zinc/99/64/88/521996488.db2.gz	WXEMYLHDDXIYGK-LGJNPRDNSA-N	0	0	489.458	3.631	50	30		JHEARN
COc1cc(/C=N\c2ccc3c(c2)OCCOCCOCCO3)cc(I)c1O	ZINC000003038290	522010896	/nfs/dbraw/zinc/01/08/96/522010896.db2.gz	GFEHWKVXOCSOPC-XKZIYDEJSA-N	0	0	499.301	3.560	50	30		JHEARN
COC(=O)c1ccc(OCC(=O)Nc2c(C#N)c(C)c(C)n2-c2cccc(F)c2)c([N+](=O)[O-])c1	ZINC000016679332	522141753	/nfs/dbraw/zinc/14/17/53/522141753.db2.gz	KEFZBWBBTXNTFA-UHFFFAOYSA-N	0	0	466.425	3.817	50	30		JHEARN
COC(=O)c1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccco2)cc1	ZINC000009428315	522163755	/nfs/dbraw/zinc/16/37/55/522163755.db2.gz	SCMIGXUTDRSEHK-HXUWFJFHSA-N	0	0	462.414	3.753	50	30		JHEARN
CC[C@@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1	ZINC000022699846	522312499	/nfs/dbraw/zinc/31/24/99/522312499.db2.gz	YOROMCUQUMIFJE-WZONZLPQSA-N	0	0	484.622	3.721	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	ZINC000022611872	522883708	/nfs/dbraw/zinc/88/37/08/522883708.db2.gz	NZPHKKVBAAJIFK-CMJOXMDJSA-N	0	0	462.458	3.858	50	30		JHEARN
COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@H]1c1ccccc1C	ZINC000015319638	522884202	/nfs/dbraw/zinc/88/42/02/522884202.db2.gz	HMGCNXMRZAIPFU-TYCQWZJGSA-N	0	0	451.544	3.990	50	30		JHEARN
COc1ccc(-c2nc(C(=O)N3CCN([C@H](C#N)c4ccc(F)cc4)CC3)cs2)cc1OC	ZINC000016172265	523189235	/nfs/dbraw/zinc/18/92/35/523189235.db2.gz	YAAMVYZNZYKHDQ-HXUWFJFHSA-N	0	0	466.538	3.989	50	30		JHEARN
COc1ccc(-c2nnc(COc3ccc(NS(=O)(=O)c4cccc(C#N)c4)cc3)o2)cc1	ZINC000033308213	523254216	/nfs/dbraw/zinc/25/42/16/523254216.db2.gz	WOJUKOIOONSEJF-UHFFFAOYSA-N	0	0	462.487	3.997	50	30		JHEARN
COc1ccc(-c2nnc(SCc3nc4ccccc4c(=O)n3CC#N)n2C[C@@H]2CCCO2)cc1	ZINC000009336387	523264230	/nfs/dbraw/zinc/26/42/30/523264230.db2.gz	PJEYVKWKFMUOGD-IBGZPJMESA-N	0	0	488.573	3.658	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(N(C)C)cc1	ZINC000009313313	523283113	/nfs/dbraw/zinc/28/31/13/523283113.db2.gz	RFWHHQZDLSRNHR-QMHKHESXSA-N	0	0	450.535	3.691	50	30		JHEARN
CCn1cc(C(=O)Nc2nnc(C(C)C)s2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21	ZINC000020828822	523303003	/nfs/dbraw/zinc/30/30/03/523303003.db2.gz	DFYGDNCJQCLFLA-UHFFFAOYSA-N	0	0	458.563	3.524	50	30		JHEARN
COc1ccc(/C(C)=N\OCc2nc3c4cnn(-c5ccc(C)cc5)c4ncn3n2)cc1OC	ZINC000009331055	523368238	/nfs/dbraw/zinc/36/82/38/523368238.db2.gz	FDURHJVADBAVOW-MWLSYYOVSA-N	0	0	457.494	3.730	50	30		JHEARN
COc1ccc(C=c2sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(C)=O)=C(C)N=3)c2ccccc12	ZINC000000708122	523465034	/nfs/dbraw/zinc/46/50/34/523465034.db2.gz	CYTCYAFMFFPTSB-RISWYLRJSA-N	0	0	484.577	3.995	50	30		JHEARN
COc1ccc(Br)cc1C(=O)CCC(=O)O[C@@H](C)C(=O)NC1(C#N)CCCCC1	ZINC000021171086	523491759	/nfs/dbraw/zinc/49/17/59/523491759.db2.gz	RMUXZUHGRSQRGK-AWEZNQCLSA-N	0	0	465.344	3.695	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(OC)cc1	ZINC000020569543	523667534	/nfs/dbraw/zinc/66/75/34/523667534.db2.gz	VBHRPQVUOXZALY-XDCJIHQESA-N	0	0	453.535	3.794	50	30		JHEARN
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCCOC(C)C)[C@H]2c1ccc(C)s1	ZINC000004763164	523667803	/nfs/dbraw/zinc/66/78/03/523667803.db2.gz	LWPPVZVMWIOXDN-LZHZSBQWSA-N	0	0	461.580	3.638	50	30		JHEARN
COc1ccc(C(=O)Nc2cccc(/C(C)=N\NS(=O)(=O)c3ccccc3)c2)cc1OC	ZINC000000668975	523755530	/nfs/dbraw/zinc/75/55/30/523755530.db2.gz	FHYMEEZLYCREKR-XYGWBWBKSA-N	0	0	453.520	3.659	50	30		JHEARN
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1cc(OC)ccc1OC	ZINC000009282214	523792469	/nfs/dbraw/zinc/79/24/69/523792469.db2.gz	HLYVEHBCJQBZIH-QHCPKHFHSA-N	0	0	469.534	3.963	50	30		JHEARN
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(N(C)C)cc1	ZINC000035898282	524007659	/nfs/dbraw/zinc/00/76/59/524007659.db2.gz	BCZVEWBCIIAWSG-BGXPRYDISA-N	0	0	454.567	3.707	50	30		JHEARN
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)ccc1OC	ZINC000035898328	524008077	/nfs/dbraw/zinc/00/80/77/524008077.db2.gz	RLFAZIBMJGJECW-DWXWKNJNSA-N	0	0	471.550	3.659	50	30		JHEARN
Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)O[C@H](C)C(=O)NC4(C#N)CCCCC4)cc3C2=O)c1	ZINC000011185658	524122111	/nfs/dbraw/zinc/12/21/11/524122111.db2.gz	QSHOBBMOGLLEGI-GOSISDBHSA-N	0	0	473.529	3.992	50	30		JHEARN
Cc1cccc(-c2nnc(NC(=O)CN3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)s2)c1	ZINC000021704740	524124506	/nfs/dbraw/zinc/12/45/06/524124506.db2.gz	CNUKEUJCRZIVMC-UHFFFAOYSA-N	0	0	485.635	3.725	50	30		JHEARN
Cc1cccc(-n2c(SCC(=O)Nc3sc4c(c3C#N)CCCC4)nnc2N2CCOCC2)c1	ZINC000008720428	524139345	/nfs/dbraw/zinc/13/93/45/524139345.db2.gz	GUHNWTGAPIKNQD-UHFFFAOYSA-N	0	0	494.646	3.955	50	30		JHEARN
Cc1ccc(Cn2cc(C(=O)NCCCc3[nH]nc(N)c3C#N)c(-c3ccc(C)cc3)n2)cc1	ZINC000009378411	524772470	/nfs/dbraw/zinc/77/24/70/524772470.db2.gz	VXYNTPRMLRRDCB-UHFFFAOYSA-N	0	0	453.550	3.755	50	30		JHEARN
COc1ccc(S(=O)(=O)N/N=C(/C)c2ccc(NC(=O)c3ccc(F)cc3)cc2)c(OC)c1	ZINC000020568939	525015379	/nfs/dbraw/zinc/01/53/79/525015379.db2.gz	QCEHOTCJHGAZEQ-YSMPRRRNSA-N	0	0	471.510	3.798	50	30		JHEARN
Cc1ccccc1-c1nnc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)s1	ZINC000021704625	525015816	/nfs/dbraw/zinc/01/58/16/525015816.db2.gz	PPFASEFASZLRNZ-UHFFFAOYSA-N	0	0	492.026	3.761	50	30		JHEARN
COc1ccc(S(=O)(=O)N/N=C\c2ccc(OC)c(OCc3cccc(C)c3)c2)c(OC)c1	ZINC000032577082	525017888	/nfs/dbraw/zinc/01/78/88/525017888.db2.gz	CZLPORKGZCVZFX-MYYYXRDXSA-N	0	0	470.547	3.912	50	30		JHEARN
COc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	ZINC000009042231	525212851	/nfs/dbraw/zinc/21/28/51/525212851.db2.gz	ZOYLFSMDQZZQAJ-SBXHHDGASA-N	0	0	476.529	3.585	50	30		JHEARN
Cc1cc(NC(=O)[C@H](C)SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)no1	ZINC000015315413	525228398	/nfs/dbraw/zinc/22/83/98/525228398.db2.gz	JHGNNPJNSTUSHU-INIZCTEOSA-N	0	0	480.612	3.896	50	30		JHEARN
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc1OC	ZINC000009559885	525395832	/nfs/dbraw/zinc/39/58/32/525395832.db2.gz	DABUTMDPQBTAQG-NVXWUHKLSA-N	0	0	467.518	3.734	50	30		JHEARN
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cc(OC)c(OC)c(OC)c2)cc1OC	ZINC000009559883	525396724	/nfs/dbraw/zinc/39/67/24/525396724.db2.gz	DABUTMDPQBTAQG-WBVHZDCISA-N	0	0	467.518	3.734	50	30		JHEARN
COc1cccc(NC(=O)C(C#N)=c2sc(=Cc3cccc([N+](=O)[O-])c3)c(=O)n2-c2ccccc2)c1	ZINC000008741952	525777325	/nfs/dbraw/zinc/77/73/25/525777325.db2.gz	GEBCHUOQZYVAEX-RPBGBGCUSA-N	0	0	498.520	3.607	50	30		JHEARN
C[C@H](Sc1nnc(-c2ccccc2Br)n1N)C(=O)N(CCC#N)c1ccccc1	ZINC000013164442	526008307	/nfs/dbraw/zinc/00/83/07/526008307.db2.gz	NSSZCBFMOIMYRZ-AWEZNQCLSA-N	0	0	471.384	3.849	50	30		JHEARN
CSc1ccccc1-c1nnc(NC(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)o1	ZINC000009707572	526145217	/nfs/dbraw/zinc/14/52/17/526145217.db2.gz	LNIQKLLIQGNPCN-UHFFFAOYSA-N	0	0	496.574	3.529	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1cccc(O)c1)c1ccc2c(c1)OCCO2	ZINC000009452183	526268398	/nfs/dbraw/zinc/26/83/98/526268398.db2.gz	UCMCNPMFGHDCSD-XMMPIXPASA-N	0	0	457.482	3.984	50	30		JHEARN
N#CCCN(C(=O)COC(=O)[C@H]1CCCC[C@H]1C(=O)N1CCc2ccccc21)c1ccccc1	ZINC000020854905	526449826	/nfs/dbraw/zinc/44/98/26/526449826.db2.gz	WCJQIVRQNNMVGY-PKTZIBPZSA-N	0	0	459.546	3.872	50	30		JHEARN
N#Cc1ccc(Cl)cc1NC(=O)CN1CCN(Cc2ccc(Br)s2)CC1	ZINC000022918705	526635489	/nfs/dbraw/zinc/63/54/89/526635489.db2.gz	ANAYHEHRUDBDLN-UHFFFAOYSA-N	0	0	453.793	3.792	50	30		JHEARN
N#Cc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(-c4noc(C5CCC5)n4)cs3)C2)cc1	ZINC000033129684	526656462	/nfs/dbraw/zinc/65/64/62/526656462.db2.gz	MNHWPKNRRXJXFR-QGZVFWFLSA-N	0	0	497.602	3.977	50	30		JHEARN
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)s1	ZINC000009375364	526690304	/nfs/dbraw/zinc/69/03/04/526690304.db2.gz	UBUDQOQDVMMIOE-GOSISDBHSA-N	0	0	450.476	3.842	50	30		JHEARN
N#Cc1ccccc1Cn1c2ccsc2c(=O)n(CCC(=O)NCCc2ccc(Cl)cc2)c1=O	ZINC000020151642	526738601	/nfs/dbraw/zinc/73/86/01/526738601.db2.gz	VLNAEWOQZNVMDO-UHFFFAOYSA-N	0	0	492.988	3.547	50	30		JHEARN
Cc1sc2ncnc(SCC(=O)Nc3cccc(S(=O)(=O)N=C4CCCN4)c3)c2c1C	ZINC000036442646	526901587	/nfs/dbraw/zinc/90/15/87/526901587.db2.gz	NZMJYLSDWGUREL-UHFFFAOYSA-N	0	0	475.621	3.510	50	30		JHEARN
O=C1CCCC2=C1[C@@H](c1ccc(OC(F)F)cc1)c1c(=O)[nH]c(=O)n(Cc3ccccc3)c1N2	ZINC000009508452	526967076	/nfs/dbraw/zinc/96/70/76/526967076.db2.gz	VXXVBPYDXXNKMO-LJQANCHMSA-N	0	0	465.456	3.751	50	30		JHEARN
Cc1nc(SCC(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)n(C2CCCC2)c1C	ZINC000009378327	527019464	/nfs/dbraw/zinc/01/94/64/527019464.db2.gz	TXCSRISXRUMKDU-UHFFFAOYSA-N	0	0	475.640	3.816	50	30		JHEARN
Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc(OCc2ccccc2)cc1	ZINC000009489340	527025029	/nfs/dbraw/zinc/02/50/29/527025029.db2.gz	VWKNPKREBYRROP-QFIPXVFZSA-N	0	0	471.557	3.864	50	30		JHEARN
O=C1c2ccccc2C(=O)C(N2CCCC2)=C1NS(=O)(=O)c1ccc(Br)cc1	ZINC000009310202	527132022	/nfs/dbraw/zinc/13/20/22/527132022.db2.gz	GNWOWUDCSNBCHL-XLNRJJMWSA-N	0	0	461.337	3.798	50	30		JHEARN
Cc1nn(C)c(C)c1CCNC(=NC(=O)c1ccc(Cl)cc1)Nc1ccc2c(c1)OCCO2	ZINC000032973829	527623731	/nfs/dbraw/zinc/62/37/31/527623731.db2.gz	QPXLADPOSLJVAJ-UHFFFAOYSA-N	0	0	467.957	3.902	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(Cl)cc1)c1ccc2c(c1)OCCO2	ZINC000009357898	527671997	/nfs/dbraw/zinc/67/19/97/527671997.db2.gz	ZTQXLZBIQBZBEZ-JOCHJYFZSA-N	0	0	479.920	3.976	50	30		JHEARN
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(Cl)c2)cc1	ZINC000102710858	534968564	/nfs/dbraw/zinc/96/85/64/534968564.db2.gz	SNQDLRBGIVNGSW-ZHHPLPSFSA-N	0	0	484.980	3.881	50	30		JHEARN
C=CCn1c(SCC(=O)NCCc2ccc(OC)cc2)nc2sc3c(c2c1=O)CCC3	ZINC000000632084	553718895	/nfs/dbraw/zinc/71/88/95/553718895.db2.gz	WJRLHOAIWOWAGG-UHFFFAOYSA-N	0	0	455.605	3.592	50	30		JHEARN
C=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)Nc1cccc(Br)c1	ZINC000000671560	553745694	/nfs/dbraw/zinc/74/56/94/553745694.db2.gz	WMCSDJXNFODRAT-UHFFFAOYSA-N	0	0	484.383	3.750	50	30		JHEARN
COC(=O)c1ccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1	ZINC000000707983	553764649	/nfs/dbraw/zinc/76/46/49/553764649.db2.gz	PDLBCUJMFNJLLE-XMSQKQJNSA-N	0	0	453.535	3.799	50	30		JHEARN
C=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)Nc1ccc(Br)cc1	ZINC000000997880	553898169	/nfs/dbraw/zinc/89/81/69/553898169.db2.gz	BZFRACBMRYQUKL-UHFFFAOYSA-N	0	0	484.383	3.750	50	30		JHEARN
Cc1c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)cnn1-c1ccccc1	ZINC000001110502	553909097	/nfs/dbraw/zinc/90/90/97/553909097.db2.gz	UBSTXBGXCOCIFW-HSZRJFAPSA-N	0	0	451.486	3.749	50	30		JHEARN
CCc1ccccc1/N=C1/S/C(=C\c2ccccc2OCC(=O)N2CCOCC2)C(=O)N1C	ZINC000001128569	553913762	/nfs/dbraw/zinc/91/37/62/553913762.db2.gz	BMHOXMKUSSKJLV-QRPQPOARSA-N	0	0	465.575	3.720	50	30		JHEARN
COc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1OC	ZINC000001153942	553917473	/nfs/dbraw/zinc/91/74/73/553917473.db2.gz	JLPATMJMTUVGMD-NRFANRHFSA-N	0	0	465.481	3.708	50	30		JHEARN
COc1cc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O	ZINC000001453845	553974068	/nfs/dbraw/zinc/97/40/68/553974068.db2.gz	ASHXLUYWXGRTBW-VBKZILBWSA-N	0	0	492.366	3.853	50	30		JHEARN
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc2c(c1)OCO2	ZINC000002185665	554082723	/nfs/dbraw/zinc/08/27/23/554082723.db2.gz	ITPPLBYMCKMSOS-CLOONOSVSA-N	0	0	461.514	3.967	50	30		JHEARN
COc1ccccc1NC(=O)/C(C#N)=c1\s/c(=C\c2ccccc2Cl)c(=O)n1-c1ccccc1	ZINC000002211400	554095401	/nfs/dbraw/zinc/09/54/01/554095401.db2.gz	SMBRCAHQDKBEFR-XYCFDIFQSA-N	0	0	487.968	3.703	50	30		JHEARN
COC(=O)c1ccc(/C=N/n2c(N)c(C(=O)NCc3ccc(F)cc3)c3nc4ccccc4nc32)cc1	ZINC000002251206	554115225	/nfs/dbraw/zinc/11/52/25/554115225.db2.gz	VTWHATYVOMXUFA-IBBHUPRXSA-N	0	0	496.502	3.905	50	30		JHEARN
Cc1c(C#N)c(=O)n(C)c(N2CCCC2)c1/C=C1\SC(=S)N(Cc2ccc(F)cc2)C1=O	ZINC000002257569	554119631	/nfs/dbraw/zinc/11/96/31/554119631.db2.gz	RMPAWNKLVMAPQV-ODLFYWEKSA-N	0	0	468.579	3.706	50	30		JHEARN
C=C(C)Cn1c(S[C@@H](C)C(=O)N(CC)CC)nc2ccc(I)cc2c1=O	ZINC000002387110	554178255	/nfs/dbraw/zinc/17/82/55/554178255.db2.gz	XQPCHGLUKHAFFK-ZDUSSCGKSA-N	0	0	485.391	3.926	50	30		JHEARN
COc1cccc(/C=N/n2c(N)c(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)c1OC	ZINC000002398073	554183911	/nfs/dbraw/zinc/18/39/11/554183911.db2.gz	NLGTUEHPOCXZNF-DHRITJCHSA-N	0	0	493.570	3.960	50	30		JHEARN
COc1ccc(-n2c(SCC(=O)N[C@](C)(C#N)C(C)C)nc3ccccc3c2=O)cc1OC	ZINC000002618549	554243001	/nfs/dbraw/zinc/24/30/01/554243001.db2.gz	NSCRMNLGZFUDHI-XMMPIXPASA-N	0	0	466.563	3.549	50	30		JHEARN
C=C(C)CSc1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1-c1cc(OC)ccc1OC	ZINC000002619519	554244227	/nfs/dbraw/zinc/24/42/27/554244227.db2.gz	FJJLOGXCONQPFN-UHFFFAOYSA-N	0	0	474.608	3.870	50	30		JHEARN
CC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2sc3c(c2C#N)CCCCC3)C1=O	ZINC000002630455	554252933	/nfs/dbraw/zinc/25/29/33/554252933.db2.gz	SFOGRFHSTUGXBN-HSZRJFAPSA-N	0	0	454.527	3.824	50	30		JHEARN
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NC2CC2)c1	ZINC000002634761	554255638	/nfs/dbraw/zinc/25/56/38/554255638.db2.gz	NSWUUZNOHFQYGB-UHFFFAOYSA-N	0	0	483.373	3.810	50	30		JHEARN
CCOc1cc(/C=N/n2c(C)nnc2SCn2nc(C)c([N+](=O)[O-])c2C)ccc1OC(F)F	ZINC000002733101	554317447	/nfs/dbraw/zinc/31/74/47/554317447.db2.gz	XKNBXBUWEPXQBN-LSFURLLWSA-N	0	0	481.485	3.940	50	30		JHEARN
C=CCn1c(SCC(=O)Nc2nccs2)nnc1-c1cc(Br)ccc1O	ZINC000002851711	554380047	/nfs/dbraw/zinc/38/00/47/554380047.db2.gz	HCTVNIXJHPPBGI-UHFFFAOYSA-N	0	0	452.359	3.787	50	30		JHEARN
COc1ccccc1C(=O)N[C@@]1(C(F)(F)F)C(=O)N(Cc2ccccc2)C2=C1C(=O)CCC2	ZINC000002869286	554394812	/nfs/dbraw/zinc/39/48/12/554394812.db2.gz	AMOPHCFPCSEBHY-HSZRJFAPSA-N	0	0	458.436	3.776	50	30		JHEARN
CC(=O)C1=C(C)N(C[C@@H]2CCCO2)C(=O)[C@]1(NC(=O)c1ccc(C(C)(C)C)cc1)C(F)(F)F	ZINC000002872193	554396568	/nfs/dbraw/zinc/39/65/68/554396568.db2.gz	PVFXMFCZRGUKQY-MBSDFSHPSA-N	0	0	466.500	3.899	50	30		JHEARN
CCOc1cc(C=NNc2[nH]c(=O)nnc2C)ccc1OCc1ccc(Br)cc1	ZINC000006143378	554508773	/nfs/dbraw/zinc/50/87/73/554508773.db2.gz	BUJKSKZJLFSCTQ-SSDVNMTOSA-N	0	0	458.316	3.660	50	30		JHEARN
CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCOC)cc1	ZINC000006355365	554532537	/nfs/dbraw/zinc/53/25/37/554532537.db2.gz	NJHIXHGSUCQOPL-QHCPKHFHSA-N	0	0	467.518	3.861	50	30		JHEARN
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cc(OC)c(OC)c(OC)c1	ZINC000008383919	554567371	/nfs/dbraw/zinc/56/73/71/554567371.db2.gz	UOICDYGANCZNMU-NPMXOYFQSA-N	0	0	497.544	3.651	50	30		JHEARN
COc1cc(/C=C2/S/C(=N/c3ccccc3)NC2=O)cc(I)c1O	ZINC000008443365	554593091	/nfs/dbraw/zinc/59/30/91/554593091.db2.gz	MJZLVZIYTHJQQS-NTEUORMPSA-N	0	0	452.273	3.897	50	30		JHEARN
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1	ZINC000008743822	554646703	/nfs/dbraw/zinc/64/67/03/554646703.db2.gz	FWRJABIOEXAZKK-QHCPKHFHSA-N	0	0	461.518	3.959	50	30		JHEARN
Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)Nc3cccc(C#N)c3)CC2)c1C	ZINC000008775486	554673947	/nfs/dbraw/zinc/67/39/47/554673947.db2.gz	VUPYPPGAFRMCSS-HXUWFJFHSA-N	0	0	497.617	3.763	50	30		JHEARN
C=CCN(CC=C)C(=O)CSc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc32)o1	ZINC000008803439	554687532	/nfs/dbraw/zinc/68/75/32/554687532.db2.gz	TWPLANCDDSHUQN-UHFFFAOYSA-N	0	0	473.558	3.788	50	30		JHEARN
Cc1nc2ccccn2c1C(=O)C1C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(C(C)C)cc1	ZINC000008826932	554716770	/nfs/dbraw/zinc/71/67/70/554716770.db2.gz	HVSWSYXJSFSQEO-RUZDIDTESA-N	0	0	488.588	3.677	50	30		JHEARN
COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2ccnc2)c1	ZINC000008837852	554739105	/nfs/dbraw/zinc/73/91/05/554739105.db2.gz	STFJOCHVRAZQHZ-QFIPXVFZSA-N	0	0	465.481	3.708	50	30		JHEARN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)cc1OC	ZINC000008858461	554755621	/nfs/dbraw/zinc/75/56/21/554755621.db2.gz	ZKARRNKCULNVAK-VWLOTQADSA-N	0	0	494.588	3.738	50	30		JHEARN
COc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc3ccccc32)cc1	ZINC000008926814	554824036	/nfs/dbraw/zinc/82/40/36/554824036.db2.gz	PSXCXBHUJCBZAE-RUZDIDTESA-N	0	0	472.541	3.759	50	30		JHEARN
CCOC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(OC)c2)c1C	ZINC000009192780	554966154	/nfs/dbraw/zinc/96/61/54/554966154.db2.gz	JNCDDEHHYFWXTE-QHCPKHFHSA-N	0	0	489.528	3.990	50	30		JHEARN
CCOCCCn1c2nc3ccccn3c(=O)c2cc(C#N)/c1=N\C(=O)/C=C/c1ccc(Cl)cc1	ZINC000009222216	554990927	/nfs/dbraw/zinc/99/09/27/554990927.db2.gz	ROQFWSZBYWLXDQ-VHCIBYIHSA-N	0	0	487.947	3.742	50	30		JHEARN
CC(C)OCCCn1c2nc3ccccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccccc1Cl	ZINC000009222319	554991081	/nfs/dbraw/zinc/99/10/81/554991081.db2.gz	KYZHQLXVNNIXNA-QUPMIFSKSA-N	0	0	475.936	3.730	50	30		JHEARN
CC1=C2C(=NC(=O)[C@@H](NC(=O)c3ccccc3)[C@H]2c2ccc(C#N)cc2)N(c2ccc(C)cc2)N1	ZINC000009223708	554994050	/nfs/dbraw/zinc/99/40/50/554994050.db2.gz	MKFHFJXRWGIWMG-DQEYMECFSA-N	0	0	461.525	3.986	50	30		JHEARN
CCCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccccc1[N+](=O)[O-]	ZINC000009291818	555066606	/nfs/dbraw/zinc/06/66/06/555066606.db2.gz	YUXNNYUEPVNKAP-XAYXJRQQSA-N	0	0	470.489	3.669	50	30		JHEARN
COc1cccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3ccc(C)c(C)c3)n(-c3ccccc3)c2=O)c1	ZINC000009344732	555110039	/nfs/dbraw/zinc/11/00/39/555110039.db2.gz	YOVBKLUIZCQNKL-CZRYGKRYSA-N	0	0	481.577	3.666	50	30		JHEARN
N#Cc1c2c(sc1NC(=O)COC(=O)/C(=C/c1ccco1)n1nnnc1-c1ccccc1)CCC2	ZINC000009463302	555233356	/nfs/dbraw/zinc/23/33/56/555233356.db2.gz	CZJBEZFIQHBTOR-UNOMPAQXSA-N	0	0	486.513	3.535	50	30		JHEARN
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)[C@H](CCSC)NC(=O)c1ccc(Cl)cc1	ZINC000009492132	555271437	/nfs/dbraw/zinc/27/14/37/555271437.db2.gz	YEYSRAQGYGDIOA-INIZCTEOSA-N	0	0	496.010	3.627	50	30		JHEARN
N#Cc1ccc(CSc2nnc(NC(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)s2)cc1	ZINC000009641664	555352384	/nfs/dbraw/zinc/35/23/84/555352384.db2.gz	WRNCXDPKMROTCL-UHFFFAOYSA-N	0	0	485.616	3.739	50	30		JHEARN
O=C(O/N=C(\Cn1nnc(N2CCOCC2)n1)c1ccc(Cl)cc1)c1ccc(Cl)cc1Cl	ZINC000013468254	555402162	/nfs/dbraw/zinc/40/21/62/555402162.db2.gz	CKUOOKCPFYOLDR-NLRVBDNBSA-N	0	0	495.754	3.731	50	30		JHEARN
Cc1cccc(-n2c(SCC(=O)Nc3sc4c(c3C#N)CCC4)nnc2N2CCOCC2)c1	ZINC000009746749	555478786	/nfs/dbraw/zinc/47/87/86/555478786.db2.gz	BVXVPNXOLCJHGY-UHFFFAOYSA-N	0	0	480.619	3.565	50	30		JHEARN
COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cc(OC)c(OC)c(OC)c2)c1	ZINC000013552251	555492479	/nfs/dbraw/zinc/49/24/79/555492479.db2.gz	OCLPGSSEYUZQOT-NRFANRHFSA-N	0	0	480.473	3.800	50	30		JHEARN
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@@H](c4nc5ccccc5s4)C3)CC2)cc1	ZINC000009783783	555505314	/nfs/dbraw/zinc/50/53/14/555505314.db2.gz	USXOTFOHGALYEO-HXUWFJFHSA-N	0	0	494.642	3.975	50	30		JHEARN
O=c1[nH]c(=O)n(-c2ccccc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1ccc(F)cc1)N2	ZINC000019848627	555510215	/nfs/dbraw/zinc/51/02/15/555510215.db2.gz	RJDRIEWERHSMQZ-UHFFFAOYSA-N	0	0	472.320	3.857	50	30		JHEARN
C=CCN1C(=O)[C@@]2(SC1=S)[C@H](c1ccco1)CN(C)[C@@]21c2cc(Cl)ccc2N(C)C1=O	ZINC000013592456	555527555	/nfs/dbraw/zinc/52/75/55/555527555.db2.gz	ABRCIZNUNFFRMD-ARBPTSGCSA-N	0	0	474.007	3.619	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1	ZINC000019885016	555528391	/nfs/dbraw/zinc/52/83/91/555528391.db2.gz	ZJCPRHLHRCCVIV-NRFANRHFSA-N	0	0	485.924	3.549	50	30		JHEARN
Cc1c(C)n(Cc2ccc(F)cc2)c(NC(=O)CSc2nnnn2C2CCCC2)c1C#N	ZINC000009832133	555534993	/nfs/dbraw/zinc/53/49/93/555534993.db2.gz	VGIRCLVVIYHSSC-UHFFFAOYSA-N	0	0	453.547	3.996	50	30		JHEARN
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(Cl)c2)c1	ZINC000013618954	555537615	/nfs/dbraw/zinc/53/76/15/555537615.db2.gz	HNEKAAODVIQWLH-JOCHJYFZSA-N	0	0	470.953	3.649	50	30		JHEARN
Cc1ccc(C)c(NC(=O)/C(C#N)=c2/s/c(=C/c3ccc(F)cc3)c(=O)n2-c2ccccc2)c1	ZINC000013807007	555623797	/nfs/dbraw/zinc/62/37/97/555623797.db2.gz	RXQJOMUGICESJR-TUECKBEMSA-N	0	0	469.541	3.797	50	30		JHEARN
C[C@@H](NC(=O)/C(C#N)=c1/s/c(=C/c2ccccc2Cl)c(=O)n1-c1ccccc1)c1ccccc1	ZINC000013806318	555623827	/nfs/dbraw/zinc/62/38/27/555623827.db2.gz	RNFXAPOQRJSASY-KIUYGIQQSA-N	0	0	485.996	3.933	50	30		JHEARN
COc1ccc([C@@H]2c3c(=O)[nH][nH]c3NC3=C2C(=O)C[C@H](c2cc(OC)c(OC)c(OC)c2)C3)cc1O	ZINC000020102604	555634876	/nfs/dbraw/zinc/63/48/76/555634876.db2.gz	RCEREDDSPORZDT-ASSNKEHSSA-N	0	0	493.516	3.814	50	30		JHEARN
Cc1cccc(NS(=O)(=O)c2cccc(C(=O)O[C@H](C)C(=O)Nc3ccccc3C#N)c2)c1	ZINC000010190367	555645389	/nfs/dbraw/zinc/64/53/89/555645389.db2.gz	NZIARKSLWWPNBO-QGZVFWFLSA-N	0	0	463.515	3.852	50	30		JHEARN
Cc1cccc(NS(=O)(=O)c2cccc(C(=O)O[C@@H](C)C(=O)Nc3ccccc3C#N)c2)c1	ZINC000010190362	555645438	/nfs/dbraw/zinc/64/54/38/555645438.db2.gz	NZIARKSLWWPNBO-KRWDZBQOSA-N	0	0	463.515	3.852	50	30		JHEARN
N#Cc1ccc(OC[C@H](O)CSc2nnc(CN3CCCCC3)n2-c2ccc(F)cc2)cc1	ZINC000014044190	555674787	/nfs/dbraw/zinc/67/47/87/555674787.db2.gz	CGIMCDMGVVNPOM-NRFANRHFSA-N	0	0	467.570	3.796	50	30		JHEARN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(F)c1	ZINC000020190785	555691732	/nfs/dbraw/zinc/69/17/32/555691732.db2.gz	UMCYMLNJGYUUBS-VIZZQPHQSA-N	0	0	461.555	3.735	50	30		JHEARN
Cc1c2cc(Br)ccc2oc1C(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	ZINC000010451549	555716713	/nfs/dbraw/zinc/71/67/13/555716713.db2.gz	TVBYNCXQRQTUTK-UHFFFAOYSA-N	0	0	488.363	3.522	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC)cc2)cc1	ZINC000020228817	555719448	/nfs/dbraw/zinc/71/94/48/555719448.db2.gz	SWXVJOWECIOXCO-VWLOTQADSA-N	0	0	492.572	3.561	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)cc2)cc1	ZINC000020232073	555722057	/nfs/dbraw/zinc/72/20/57/555722057.db2.gz	VVIRKHRILKEQNU-VWLOTQADSA-N	0	0	476.573	3.860	50	30		JHEARN
COCCCn1c(S[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)nc2cc(Cl)ccc2c1=O	ZINC000014248825	555751912	/nfs/dbraw/zinc/75/19/12/555751912.db2.gz	RFYFPLQMZQHOPZ-SZNDQCEHSA-N	0	0	450.992	3.621	50	30		JHEARN
Cc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)c(F)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1	ZINC000020308651	555765013	/nfs/dbraw/zinc/76/50/13/555765013.db2.gz	UJCIHGBNTYAHGA-DEOSSOPVSA-N	0	0	482.552	3.832	50	30		JHEARN
C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1	ZINC000011325431	555772544	/nfs/dbraw/zinc/77/25/44/555772544.db2.gz	GPESRUNUVSDYEL-KRWDZBQOSA-N	0	0	493.541	3.926	50	30		JHEARN
C=CCN1C(=S)N=NC1c1sc(NC(=O)c2nc(C)n(-c3ccc(Cl)cc3)n2)nc1C	ZINC000022972860	555994440	/nfs/dbraw/zinc/99/44/40/555994440.db2.gz	BZICBEQXGCOGBP-UHFFFAOYSA-N	0	0	472.987	3.980	50	30		JHEARN
Cc1cc(SCC(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)nc2ccccc12	ZINC000023564353	556078774	/nfs/dbraw/zinc/07/87/74/556078774.db2.gz	MSKXBXPJRONPDM-UHFFFAOYSA-N	0	0	454.577	3.745	50	30		JHEARN
N#C[C@H](c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1	ZINC000023866112	556094504	/nfs/dbraw/zinc/09/45/04/556094504.db2.gz	IUNKFYNDNRQOFR-QGZVFWFLSA-N	0	0	472.767	3.813	50	30		JHEARN
CCOC(=O)[C@@]1(C(N)=O)O[C@@]12CC[C@@H]1[C@@H]3CC[C@@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C	ZINC000012657688	556099824	/nfs/dbraw/zinc/09/98/24/556099824.db2.gz	IJGRNPPRKDQZNS-HEJCUPLJSA-N	0	0	461.599	3.517	50	30	biogenic	JHEARN
C=CCc1ccc(OC[C@H](O)CN(c2ccccc2)S(=O)(=O)c2ccc(C#N)cc2)c(OC)c1	ZINC000012771564	556110345	/nfs/dbraw/zinc/11/03/45/556110345.db2.gz	COZQBCDTVDWFAN-HSZRJFAPSA-N	0	0	478.570	3.931	50	30		JHEARN
C[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1cccc(C#Cc2cccs2)c1	ZINC000012879211	556123138	/nfs/dbraw/zinc/12/31/38/556123138.db2.gz	CVSVUBMKKLJWJG-QGZVFWFLSA-N	0	0	482.583	3.615	50	30		JHEARN
N#Cc1cccc(C(=O)N(CCC2=CCCCC2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1	ZINC000012879361	556123160	/nfs/dbraw/zinc/12/31/60/556123160.db2.gz	UIDLODFNZDELCD-UHFFFAOYSA-N	0	0	469.545	3.576	50	30		JHEARN
CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)C1CCN(c2ccc(C#N)cn2)CC1	ZINC000024294001	556128554	/nfs/dbraw/zinc/12/85/54/556128554.db2.gz	OFQJKNVZEQYKRF-UHFFFAOYSA-N	0	0	460.365	3.964	50	30		JHEARN
COc1cccc(-n2nc(C)c(CCC(=O)Nc3cccc(S(=O)(=O)N=C4CCCN4)c3)c2C)c1	ZINC000012940394	556154353	/nfs/dbraw/zinc/15/43/53/556154353.db2.gz	SJDNQCBAUFSSSA-UHFFFAOYSA-N	0	0	495.605	3.540	50	30		JHEARN
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCOC)cc1OC	ZINC000016734801	556155889	/nfs/dbraw/zinc/15/58/89/556155889.db2.gz	XELCZPLQOGJNCA-HSZRJFAPSA-N	0	0	467.518	3.883	50	30		JHEARN
C=CCN1C(=O)c2ccc(C(=O)N(CC)CC(=O)Nc3ccccc3C(F)(F)F)cc2C1=O	ZINC000012977439	556170262	/nfs/dbraw/zinc/17/02/62/556170262.db2.gz	UCVORHBXHUGDMN-UHFFFAOYSA-N	0	0	459.424	3.588	50	30		JHEARN
COc1ccc([C@H](C#N)N2CCN(C(=O)CSc3nnc(C(C)C)n3Cc3ccco3)CC2)cc1	ZINC000012997204	556189730	/nfs/dbraw/zinc/18/97/30/556189730.db2.gz	NIPSNZREUAMUKM-QFIPXVFZSA-N	0	0	494.621	3.553	50	30		JHEARN
CN(C(=O)CN1C(=O)N[C@@](C)(c2ccc(C#N)cc2)C1=O)C(c1ccccc1)c1ccccc1	ZINC000012998272	556190991	/nfs/dbraw/zinc/19/09/91/556190991.db2.gz	JSVRMKZCSCEEOY-MHZLTWQESA-N	0	0	452.514	3.573	50	30		JHEARN
COc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2/C=N/N=C2\NC(=O)[C@H](C)S2)cc1	ZINC000017186366	556235457	/nfs/dbraw/zinc/23/54/57/556235457.db2.gz	NDXIMVGZUPERNZ-WQEJZQBCSA-N	0	0	469.544	3.558	50	30		JHEARN
COCCCN1C(=O)/C(=C/c2ccc3ccccc3n2)S/C1=N\S(=O)(=O)c1ccccc1	ZINC000013043439	556249758	/nfs/dbraw/zinc/24/97/58/556249758.db2.gz	MCYSHIDIUMRPSY-MXHYXOMCSA-N	0	0	467.572	3.933	50	30		JHEARN
CCCSc1nc2c(c(=O)[nH]1)[C@@H](c1cc(OC)c(OC)c(OC)c1)C1=C(CCCC1=O)N2	ZINC000017287190	556251167	/nfs/dbraw/zinc/25/11/67/556251167.db2.gz	KVXVORMCVGVFNB-KRWDZBQOSA-N	0	0	457.552	3.862	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccccn1	ZINC000017532925	556262111	/nfs/dbraw/zinc/26/21/11/556262111.db2.gz	SHUOOULDQALPKB-IEXUWNMDSA-N	0	0	490.556	3.804	50	30		JHEARN
N#Cc1nc(COc2ccc(Cl)cc2)oc1N1CCN(Cc2ccc3c(c2)OCO3)CC1	ZINC000027742874	556304774	/nfs/dbraw/zinc/30/47/74/556304774.db2.gz	XEQGFJPIBOPMPP-UHFFFAOYSA-N	0	0	452.898	3.830	50	30		JHEARN
COc1ccc([C@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@H]3c3ccccc3Cl)C2)cc1OC	ZINC000018198974	556306259	/nfs/dbraw/zinc/30/62/59/556306259.db2.gz	VHBYNTIBSVBZTO-ASSNKEHSSA-N	0	0	451.914	3.947	50	30		JHEARN
COc1cc([C@H]2C3=C(Nc4[nH]c(=O)[nH]c(=O)c42)c2ccccc2C3=O)ccc1OCc1ccccc1	ZINC000018201123	556308528	/nfs/dbraw/zinc/30/85/28/556308528.db2.gz	PNOUELMHUCTTNZ-NRFANRHFSA-N	0	0	479.492	3.816	50	30		JHEARN
COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccc(OC)c(OC)c3)C2)cc1OC	ZINC000018200896	556308690	/nfs/dbraw/zinc/30/86/90/556308690.db2.gz	ZQWOSVBVBAKTGE-GYCJOSAFSA-N	0	0	462.506	3.728	50	30		JHEARN
C=CCn1c(SCc2ccc(OC)c(OC)c2)nnc(Nc2ccc3c(c2)OCO3)c1=O	ZINC000028538294	556335339	/nfs/dbraw/zinc/33/53/39/556335339.db2.gz	YYHLFRJRAMDNAV-UHFFFAOYSA-N	0	0	454.508	3.606	50	30		JHEARN
C[C@@H]1CCc2c(C#N)c(NC(=O)CN3CCC[C@@H](c4nnc5n4CCCCC5)C3)sc2C1	ZINC000032894949	556525097	/nfs/dbraw/zinc/52/50/97/556525097.db2.gz	RRLCMVXGWQTKSY-IAGOWNOFSA-N	0	0	452.628	3.881	50	30		JHEARN
C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)NCC(=O)Nc1cccc(C)c1C	ZINC000032943408	556555103	/nfs/dbraw/zinc/55/51/03/556555103.db2.gz	ODLWWCNUKIHZDW-UHFFFAOYSA-N	0	0	483.569	3.646	50	30		JHEARN
C=CCn1c(=O)c2ccc(C(=O)NCc3ccccc3)cc2n(Cc2cccc(Cl)c2)c1=O	ZINC000008690967	562953934	/nfs/dbraw/zinc/95/39/34/562953934.db2.gz	RHWIAOAXGLNJPE-UHFFFAOYSA-N	0	0	459.933	3.981	50	30		JHEARN
Cc1cccc(-n2ccnc2SCC(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)c1C	ZINC000035421600	563120155	/nfs/dbraw/zinc/12/01/55/563120155.db2.gz	GQHYDNIKRDICHY-UHFFFAOYSA-N	0	0	483.619	3.691	50	30		JHEARN
C[C@H](Oc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	ZINC000008705246	569594039	/nfs/dbraw/zinc/59/40/39/569594039.db2.gz	WVBSPVNWPNBWEL-IBGZPJMESA-N	0	0	491.569	3.652	50	30		JHEARN
CN(C)S(=O)(=O)c1ccc2oc(SCC(=O)c3cn(CCC#N)c4ccccc34)nc2c1	ZINC000008705969	569594364	/nfs/dbraw/zinc/59/43/64/569594364.db2.gz	WKSDBWZCSOAXNF-UHFFFAOYSA-N	0	0	468.560	3.921	50	30		JHEARN
CCCn1cc(CNC(=NC(=O)c2ccc(OC)c(OC)c2)Nc2ccc3c(c2)OCCO3)c(C)n1	ZINC000032973094	569604641	/nfs/dbraw/zinc/60/46/41/569604641.db2.gz	LSFZNPWSYGNQJI-UHFFFAOYSA-N	0	0	493.564	3.788	50	30		JHEARN
C=C(C)COc1ccc2c(C)c(CCC(=O)N[C@@H](Cc3ccccc3)C(=O)OC)c(=O)oc2c1	ZINC000062001501	569610194	/nfs/dbraw/zinc/61/01/94/569610194.db2.gz	YUNLXVKOXSRZAB-QHCPKHFHSA-N	0	0	463.530	3.889	50	30	biogenic	JHEARN
C=CCn1c(=O)c(N2CCC(NC(=O)Nc3ccc(Br)cc3)CC2)nc2cccnc21	ZINC000064579390	569620269	/nfs/dbraw/zinc/62/02/69/569620269.db2.gz	PDRKMZIRWNININ-UHFFFAOYSA-N	0	0	483.370	3.531	50	30		JHEARN
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C(F)(F)F)cc1	ZINC000033741000	569633101	/nfs/dbraw/zinc/63/31/01/569633101.db2.gz	YZILFXWJJAFNOW-CFSSXQINSA-N	0	0	495.494	3.898	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(Br)c1	ZINC000033834217	569635857	/nfs/dbraw/zinc/63/58/57/569635857.db2.gz	QUFNYXARENJLGC-ONUMYQOESA-N	0	0	462.340	3.625	50	30		JHEARN
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000033834411	569636007	/nfs/dbraw/zinc/63/60/07/569636007.db2.gz	SCCHKZZHAYOHRT-YNXJIDDESA-N	0	0	456.495	3.550	50	30		JHEARN
C=CCN1CCN(C(=O)[C@@H](CC)Oc2ccc3c(c2)[C@H](c2ccccc2)N(C(C)=O)CC3)CC1	ZINC000034685680	569645116	/nfs/dbraw/zinc/64/51/16/569645116.db2.gz	XDXSOCVRZDKKLI-SXOMAYOGSA-N	0	0	461.606	3.668	50	30		JHEARN
C=CCN1CCN(C(=O)[C@H](CC)Oc2ccc3c(c2)[C@@H](c2ccccc2)N(C(C)=O)CC3)CC1	ZINC000034685681	569645126	/nfs/dbraw/zinc/64/51/26/569645126.db2.gz	XDXSOCVRZDKKLI-RRPNLBNLSA-N	0	0	461.606	3.668	50	30		JHEARN
C=CCNC(=O)[C@H](C(C)C)N1CC2=C(C1=O)[C@H](c1cccc(Oc3ccccc3)c1)NC(=O)N2CC	ZINC000034791172	569660351	/nfs/dbraw/zinc/66/03/51/569660351.db2.gz	VZEAPFBAJXUHPO-DQEYMECFSA-N	0	0	488.588	3.988	50	30		JHEARN
C=CCN1C2=C(C(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2)[C@H](c2cccc(Cl)c2)NC1=O	ZINC000034792174	569660577	/nfs/dbraw/zinc/66/05/77/569660577.db2.gz	USXWXUVCFCNNNO-QHCPKHFHSA-N	0	0	464.953	3.944	50	30		JHEARN
C=CCn1c(SCC(=O)N2CCOc3ccc(C)cc32)nc2nc(N(CC)CC)sc2c1=O	ZINC000065320098	569674554	/nfs/dbraw/zinc/67/45/54/569674554.db2.gz	VKWAPEDLQWUQFI-UHFFFAOYSA-N	0	0	485.635	3.711	50	30		JHEARN
CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC)cc2)[C@@H]1c1ccccc1[N+](=O)[O-]	ZINC000066091541	569677012	/nfs/dbraw/zinc/67/70/12/569677012.db2.gz	OOFPKFKCIPQCLL-NRFANRHFSA-N	0	0	454.479	3.998	50	30		JHEARN
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000035333700	569681037	/nfs/dbraw/zinc/68/10/37/569681037.db2.gz	LBYIMTCVYKHFHC-CFSSXQINSA-N	0	0	488.562	3.504	50	30		JHEARN
C[C@H](Oc1ccc(C#N)cc1)C(=O)N1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1	ZINC000035355144	569682053	/nfs/dbraw/zinc/68/20/53/569682053.db2.gz	VPRLQRSBPLVZJW-HNNXBMFYSA-N	0	0	494.901	3.781	50	30		JHEARN
Cc1ccc(S(=O)(=O)On2cc(I)c3cc(Br)cnc32)cc1	ZINC000071788829	569698360	/nfs/dbraw/zinc/69/83/60/569698360.db2.gz	METFLOUWNHFRKY-UHFFFAOYSA-N	0	0	493.120	3.529	50	30		JHEARN
C#CCOc1cccc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2cccs2)c1	ZINC000072273235	569701475	/nfs/dbraw/zinc/70/14/75/569701475.db2.gz	HWKHQTJAFZOHPI-NRFANRHFSA-N	0	0	452.557	3.514	50	30		JHEARN
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccc(Cl)c1)c1ccc2c(c1)OCCO2	ZINC000095483875	569725317	/nfs/dbraw/zinc/72/53/17/569725317.db2.gz	XKVWKCJYFALKEM-QFIPXVFZSA-N	0	0	479.920	3.976	50	30		JHEARN
CCOC(=O)[C@](O)(c1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1)C(F)(F)F	ZINC000098042931	569749815	/nfs/dbraw/zinc/74/98/15/569749815.db2.gz	UDTMPYZSWBDQRW-LLVKDONJSA-N	0	0	459.236	3.771	50	30		JHEARN
Cc1c(N/N=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)c(=O)n(-c2ccccc2)n1C	ZINC000100271324	569756632	/nfs/dbraw/zinc/75/66/32/569756632.db2.gz	UFBCBQQPFSWGKZ-COOPMVRXSA-N	0	0	450.502	3.703	50	30		JHEARN
CN1C(=O)C[C@@H](C(=O)NCCc2ccccc2)S/C1=N/c1ccc(I)cc1	ZINC000100312919	569757240	/nfs/dbraw/zinc/75/72/40/569757240.db2.gz	BXKHQOWNVJUGHE-OLRQPGBRSA-N	0	0	493.370	3.602	50	30		JHEARN
CN1C(=O)C[C@H](C(=O)NCCc2ccccc2)S/C1=N/c1ccc(I)cc1	ZINC000100312912	569757242	/nfs/dbraw/zinc/75/72/42/569757242.db2.gz	BXKHQOWNVJUGHE-LRWZUSMTSA-N	0	0	493.370	3.602	50	30		JHEARN
COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc2c(cc1Br)OCO2	ZINC000100495989	569762496	/nfs/dbraw/zinc/76/24/96/569762496.db2.gz	KAYSRIRJOPZUIT-HXUWFJFHSA-N	0	0	492.366	3.971	50	30		JHEARN
O=C(Nc1ccccc1)N1CCN(CCNC=C2C(=O)CC(c3ccc(Cl)cc3)CC2=O)CC1	ZINC000100683154	569766812	/nfs/dbraw/zinc/76/68/12/569766812.db2.gz	LHYSKYQBACMANY-UHFFFAOYSA-N	0	0	480.996	3.679	50	30		JHEARN
CCCCCCCN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CCOCC2)SC1=S	ZINC000100854863	569772556	/nfs/dbraw/zinc/77/25/56/569772556.db2.gz	LVTKJNKGPNKDGU-FBMGVBCBSA-N	0	0	472.636	3.703	50	30		JHEARN
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1	ZINC000100975638	569778502	/nfs/dbraw/zinc/77/85/02/569778502.db2.gz	WWUOGEQGZRGGLG-OVJLLXBISA-N	0	0	481.958	3.683	50	30		JHEARN
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1	ZINC000100975645	569778517	/nfs/dbraw/zinc/77/85/17/569778517.db2.gz	OOCLIWRJCKTXOK-JQBIEYAESA-N	0	0	493.994	3.552	50	30		JHEARN
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)[C@@H](C(=O)C=Cc1ccccc1)[C@H]1OC(=O)c2ccccc21	ZINC000101078157	569781729	/nfs/dbraw/zinc/78/17/29/569781729.db2.gz	NADTWEFFTYQYFR-KCDGJHONSA-N	0	0	495.447	3.784	50	30		JHEARN
C=CCn1c(SCc2ccc(C(=O)N3CCN(C)CC3)cc2)nnc1-c1ccccc1[N+](=O)[O-]	ZINC000037398476	569787195	/nfs/dbraw/zinc/78/71/95/569787195.db2.gz	NSZPOBQJNVFEAS-UHFFFAOYSA-N	0	0	478.578	3.719	50	30		JHEARN
CCCCCCCCOC(=O)C1C(C)=Nc2nnnn2[C@H]1c1cc(OC)c(OC)cc1OC	ZINC000101284491	569789129	/nfs/dbraw/zinc/78/91/29/569789129.db2.gz	NZHOXWNWHHUHBU-NRFANRHFSA-N	0	0	459.547	3.892	50	30		JHEARN
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OC)cc2)cc1	ZINC000101287591	569789553	/nfs/dbraw/zinc/78/95/53/569789553.db2.gz	XBEMRECGYOQODU-SBXHHDGASA-N	0	0	473.529	3.969	50	30		JHEARN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(N(CC)CC)cc1	ZINC000102009041	569808928	/nfs/dbraw/zinc/80/89/28/569808928.db2.gz	DHWPOWONYQDRSR-RBQRDFNRSA-N	0	0	454.567	3.709	50	30		JHEARN
C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)c1	ZINC000039850449	569812121	/nfs/dbraw/zinc/81/21/21/569812121.db2.gz	CDAKHXZDXPUNOP-FVIVVMBBSA-N	0	0	474.582	3.672	50	30		JHEARN
COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2c2cc(C)on2)c1	ZINC000102869458	569825872	/nfs/dbraw/zinc/82/58/72/569825872.db2.gz	DCWQRHCFQTXJJK-MOBKVPTQSA-N	0	0	464.474	3.944	50	30		JHEARN
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(OCC)c(OC)c2)cc1	ZINC000102873066	569825931	/nfs/dbraw/zinc/82/59/31/569825931.db2.gz	NTUSNRMBXVFCQA-HOGKFDNTSA-N	0	0	455.507	3.561	50	30		JHEARN
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	ZINC000102874530	569826088	/nfs/dbraw/zinc/82/60/88/569826088.db2.gz	FFSSDNJJEMYJGL-NPJIAGGLSA-N	0	0	494.588	3.546	50	30		JHEARN
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)cc1	ZINC000102932685	569828788	/nfs/dbraw/zinc/82/87/88/569828788.db2.gz	FXVHJHBLNHGXDM-HOGKFDNTSA-N	0	0	470.591	3.681	50	30		JHEARN
COc1ccc(Cl)cc1NC(=NCc1ccncc1)NC(=O)c1cccc(NC(C)=O)c1	ZINC000045940628	569840441	/nfs/dbraw/zinc/84/04/41/569840441.db2.gz	PNJMSOYGMGOBKQ-UHFFFAOYSA-N	0	0	451.914	3.909	50	30		JHEARN
COc1cc([C@@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)cc(OC)c1OC	ZINC000104164925	569842256	/nfs/dbraw/zinc/84/22/56/569842256.db2.gz	SSOBZQLESBNXPE-QGZVFWFLSA-N	0	0	461.474	3.583	50	30		JHEARN
O=C(N=C(NCc1ccccn1)Nc1cccc(Br)c1)c1ccc2c(c1)OCO2	ZINC000046126726	569844747	/nfs/dbraw/zinc/84/47/47/569844747.db2.gz	BEZBKYPGZSCYQU-UHFFFAOYSA-N	0	0	453.296	3.971	50	30		JHEARN
C=CCOC[C@@H](O)CN(CC=C)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1	ZINC000105002879	569849136	/nfs/dbraw/zinc/84/91/36/569849136.db2.gz	OBAOACMVZYTKHV-NZQKXSOJSA-N	0	0	491.053	3.958	50	30		JHEARN
C=CCOC[C@H](O)CN(CC=C)CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C	ZINC000169677942	569869045	/nfs/dbraw/zinc/86/90/45/569869045.db2.gz	LVAJJECLVILEKJ-VWNXMTODSA-N	0	0	484.662	3.921	50	30		JHEARN
C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(OC)c1)C[C@@H](O)COC(C)C	ZINC000169677960	569869051	/nfs/dbraw/zinc/86/90/51/569869051.db2.gz	XDZXHLSYPYXAME-HYBUGGRVSA-N	0	0	488.650	3.535	50	30		JHEARN
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1[N+](=O)[O-]	ZINC000169693424	569871463	/nfs/dbraw/zinc/87/14/63/569871463.db2.gz	YKUNGWPTQJSVOV-STJTYLQHSA-N	0	0	456.495	3.550	50	30		JHEARN
COC(=O)COc1ccccc1[C@@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1cccnc1)C3=O	ZINC000218125888	569882827	/nfs/dbraw/zinc/88/28/27/569882827.db2.gz	FANBUHYPZURWOZ-DUQUIBLKSA-N	0	0	457.438	3.691	50	30	biogenic	JHEARN
NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1C1CCN(Cc2nc3ccccc3[nH]2)CC1	ZINC000218503101	569883445	/nfs/dbraw/zinc/88/34/45/569883445.db2.gz	VISGVCJKYMQBIK-UHFFFAOYSA-N	0	0	470.602	3.863	50	30		JHEARN
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(N(C)C)cc1	ZINC000229939473	570042501	/nfs/dbraw/zinc/04/25/01/570042501.db2.gz	BCZVEWBCIIAWSG-QYZKDEOYSA-N	0	0	454.567	3.707	50	30		JHEARN
C=CCOC[C@H](O)CN(CC=C)CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1	ZINC000230111140	570045089	/nfs/dbraw/zinc/04/50/89/570045089.db2.gz	XVHLLYNPSJWOCB-ZJSXRUAMSA-N	0	0	470.635	3.613	50	30		JHEARN
CCCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)c1=NC(=O)c1cccc(OC)c1	ZINC000252674537	570093233	/nfs/dbraw/zinc/09/32/33/570093233.db2.gz	SGTPTNLSQQBZTO-UHFFFAOYSA-N	0	0	455.518	3.769	50	30		JHEARN
COc1ccc([C@@H]2O[C@H]2C(=O)c2c(Br)c(OC)c3c(c2OC)OCO3)cc1OC	ZINC000253471666	570099471	/nfs/dbraw/zinc/09/94/71/570099471.db2.gz	WYCAVTDVMLMKGF-YJBOKZPZSA-N	0	0	467.268	3.535	50	30		JHEARN
CCOC(=O)[C@@]1(C(N)=O)O[C@@]12CC[C@@H]1[C@@H]3CC[C@@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C	ZINC000253499487	570100930	/nfs/dbraw/zinc/10/09/30/570100930.db2.gz	IJGRNPPRKDQZNS-MVBOEADISA-N	0	0	461.599	3.517	50	30	biogenic	JHEARN
C=C1[C@H](C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]2(O)[C@H](/C=C/C[C@H](C)CCC[C@@H]2CCC(=O)O2)[C@H]1O	ZINC000253591985	570104065	/nfs/dbraw/zinc/10/40/65/570104065.db2.gz	VJQJWFGRYRQFRH-XPYQWYFXSA-N	0	0	481.633	3.716	50	30		JHEARN