smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc(C(=O)[O-])cc1-c1ccc(CN=Nc2ccc(C(F)(F)F)cn2)o1	ZINC000409107569	231162204	/nfs/dbraw/zinc/16/22/04/231162204.db2.gz	WVGQCELNVSUSGZ-YSURURNPSA-N	-1	0	389.333	4.813	40	30		GJEBRM
COc1cc(/C=N\c2ccc(Cl)cc2)ccc1OCc1ccc(C(=O)[O-])o1	ZINC000409385504	533484622	/nfs/dbraw/zinc/48/46/22/533484622.db2.gz	MROZHXCTJBQFPQ-JJFYIABZSA-N	-1	0	385.803	4.969	40	30		GJEBRM
Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1cc(C(F)(F)F)ccc1Cl	ZINC000012618186	520896821	/nfs/dbraw/zinc/89/68/21/520896821.db2.gz	JOEDFTXUMNBTFO-HAHDFKILSA-N	-1	0	380.757	4.549	40	30		GJEBRM
COc1ccccc1/N=C(\C)c1c([O-])c2ccccc2n(-c2ccccc2)c1=O	ZINC000100643569	524328489	/nfs/dbraw/zinc/32/84/89/524328489.db2.gz	IBKWOLKAEQILPR-PCLIKHOPSA-N	-1	0	384.435	4.846	40	30		GJEBRM
O=C1NC(=Nc2ccc(F)cc2)S/C1=C/c1cc(Cl)cc(Cl)c1[O-]	ZINC000408960148	534782419	/nfs/dbraw/zinc/78/24/19/534782419.db2.gz	CLUWMVOAHFCJAH-AWNIVKPZSA-N	-1	0	383.231	4.730	40	30		GJEBRM
C=CCc1cc(/C=N\c2ccc(C(C)(C)C)cc2)cc(OC)c1OCC(=O)[O-]	ZINC000408853592	527230378	/nfs/dbraw/zinc/23/03/78/527230378.db2.gz	QCVCJSIJXZRXMZ-OYKKKHCWSA-N	-1	0	381.472	4.935	40	30		GJEBRM
CCOC(=O)c1cccc(/N=C\c2ccc(-c3ccc(C(=O)[O-])cc3C)o2)c1	ZINC000408959913	528246658	/nfs/dbraw/zinc/24/66/58/528246658.db2.gz	AFVMDEPRJGOAHA-QRVIBDJDSA-N	-1	0	377.396	4.881	40	30		GJEBRM
Cc1ccc(S(=O)(=O)[N-]c2ccccc2/N=C/c2cc(C)ccc2O)cc1	ZINC000004939321	570418920	/nfs/dbraw/zinc/41/89/20/570418920.db2.gz	PIAYDIKLZHXXAT-HYARGMPZSA-N	-1	0	380.469	4.560	40	30		GJEBRM
C[C@@H](Oc1ccc(/C=N/c2ccc(Br)c(Cl)c2)cc1)C(=O)[O-]	ZINC000039557398	570445226	/nfs/dbraw/zinc/44/52/26/570445226.db2.gz	FMSRUIMKDWXZBS-XTTRTJGBSA-N	-1	0	382.641	4.705	40	30		GJEBRM
Cc1cc(/C=N\c2cc(C(=O)[O-])ccc2C)c(C)n1-c1cccc([N+](=O)[O-])c1	ZINC000408771649	570681874	/nfs/dbraw/zinc/68/18/74/570681874.db2.gz	IMENGQULEZPNDV-UUYOSTAYSA-N	-1	0	377.400	4.760	40	30		GJEBRM
Cc1cc(/C=N/c2cccc(C(=O)[O-])c2C)c(C)n1-c1cccc([N+](=O)[O-])c1	ZINC000408774636	570682720	/nfs/dbraw/zinc/68/27/20/570682720.db2.gz	WTNUHOVYTZKPRK-WSDLNYQXSA-N	-1	0	377.400	4.760	40	30		GJEBRM
COc1ccc(C=Nn2c(=S)[n-]nc2-c2ccc(C(C)(C)C)cc2)c(OC)c1	ZINC000013941008	210095716	/nfs/dbraw/zinc/09/57/16/210095716.db2.gz	RKYBAESJLBUUON-XKZIYDEJSA-N	-1	0	396.516	4.805	40	30		GJEBRM
COc1ccc(/C=C/C(=O)c2c([O-])c3ccccc3n(-c3ccccc3)c2=O)cc1	ZINC000100641186	523400432	/nfs/dbraw/zinc/40/04/32/523400432.db2.gz	RCMQRGULIXZHIX-DTQAZKPQSA-N	-1	0	397.430	4.601	40	30		GJEBRM
Cc1cc(OCc2ccc(C=Nn3c(=S)[n-]nc3C(F)F)o2)ccc1Cl	ZINC000036611114	525373754	/nfs/dbraw/zinc/37/37/54/525373754.db2.gz	BAUNMCXNBURBPH-IFRROFPPSA-N	-1	0	398.822	4.520	40	30		GJEBRM
CC(C)(C)[C@@H]1CCc2c(C#N)c(/N=C/c3cccc(OCC(=O)[O-])c3)sc2C1	ZINC000409081041	526675286	/nfs/dbraw/zinc/67/52/86/526675286.db2.gz	JIZGDNUVLWIHNM-ZIFAQYRBSA-N	-1	0	396.512	4.985	40	30		GJEBRM
CC(C)(C)[C@H]1CCc2c(C#N)c(/N=C/c3ccc(OCC(=O)[O-])cc3)sc2C1	ZINC000409089877	526734974	/nfs/dbraw/zinc/73/49/74/526734974.db2.gz	KVGICTZMAPMAMV-ZWGXDWAISA-N	-1	0	396.512	4.985	40	30		GJEBRM
C=CCc1cc(/C=N\c2ccc(Cl)c(Cl)c2)cc(OC)c1OCC(=O)[O-]	ZINC000408851871	527231231	/nfs/dbraw/zinc/23/12/31/527231231.db2.gz	AXZPINFCYUQBTH-YVNNLAQVSA-N	-1	0	394.254	4.945	40	30		GJEBRM
CCOc1ccc(-n2c(C)cc(/C=N/Cc3ccc(C(=O)[O-])cc3)c2C)cc1	ZINC000409187049	528358493	/nfs/dbraw/zinc/35/84/93/528358493.db2.gz	LJRJFOUXISBXMI-BUVRLJJBSA-N	-1	0	376.456	4.810	40	30		GJEBRM
CCN1C(=O)/C(=C\c2ccc(C(=O)[O-])cc2)S/C1=N\c1c(C)cccc1C	ZINC000211011697	570262917	/nfs/dbraw/zinc/26/29/17/570262917.db2.gz	YRYNNYOXIAWTAF-RTPPHFGYSA-N	-1	0	380.469	4.626	40	30		GJEBRM
Clc1ccccc1-c1ccc(C=NNc2nnc3c4ccccc4nc-3[n-]2)o1	ZINC000005704879	570451880	/nfs/dbraw/zinc/45/18/80/570451880.db2.gz	JCJRHQUBHWJYJT-SSDVNMTOSA-N	-1	0	388.818	4.866	40	30		GJEBRM
N=C1SC(=Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)C([O-])=C1c1nccs1	ZINC000136742534	570497413	/nfs/dbraw/zinc/49/74/13/570497413.db2.gz	UZFQOAVPARKGHN-SMHQWKPTSA-N	-1	0	397.437	4.729	40	30		GJEBRM
CCCC(=O)Nc1ccc(Cl)c(/N=C/c2cc([N+](=O)[O-])cc(C)c2[O-])c1	ZINC000036000626	570550896	/nfs/dbraw/zinc/55/08/96/570550896.db2.gz	UDXRTGCTAXXUPU-KEBDBYFISA-N	-1	0	375.812	4.751	40	30		GJEBRM
Cc1cc(Br)ccc1/N=C\c1cccn1-c1cccc(C(=O)[O-])c1	ZINC000409096070	231159136	/nfs/dbraw/zinc/15/91/36/231159136.db2.gz	JFHWBNZIGVLXAY-MTJSOVHGSA-N	-1	0	383.245	4.997	40	30		GJEBRM
COc1ccccc1/N=C/c1cccc(OC)c1OCc1ccc(C(=O)[O-])cc1	ZINC000409188258	231176219	/nfs/dbraw/zinc/17/62/19/231176219.db2.gz	XWVITUTXSBQIQL-ZVHZXABRSA-N	-1	0	391.423	4.732	40	30		GJEBRM
Cc1ccc(/N=C\c2cccn2-c2ccc(C(=O)[O-])cc2)c(Br)c1	ZINC000409227066	231183280	/nfs/dbraw/zinc/18/32/80/231183280.db2.gz	OMLVUVYEJQRPBJ-MTJSOVHGSA-N	-1	0	383.245	4.997	40	30		GJEBRM
CCOc1ccccc1/N=C\c1ccc(OCc2ccc(C(=O)[O-])o2)c(OC)c1	ZINC000409384475	231198470	/nfs/dbraw/zinc/19/84/70/231198470.db2.gz	CQSNVQWCOUYIIC-QRVIBDJDSA-N	-1	0	395.411	4.715	40	30		GJEBRM
COc1cc(/C=N\OCc2ccccc2)ccc1OCc1cccc(C(=O)[O-])c1	ZINC000408859426	533485071	/nfs/dbraw/zinc/48/50/71/533485071.db2.gz	UFHVWTJUHUKRLH-OYKKKHCWSA-N	-1	0	391.423	4.523	40	30		GJEBRM
CCCCCCCCCCCCCC(=O)N[C@H](C(=O)[O-])[C@H](O)c1ccccc1	ZINC000100550854	519989087	/nfs/dbraw/zinc/98/90/87/519989087.db2.gz	ZXMNHEQMEIEJGC-FCHUYYIVSA-N	-1	0	391.552	4.991	40	30		GJEBRM
O=C([O-])CCC(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000095682138	527573141	/nfs/dbraw/zinc/57/31/41/527573141.db2.gz	QOUXPUNWZRSOCX-UHFFFAOYSA-N	-1	0	392.111	4.795	40	30		GJEBRM
Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N\c2ccccc2[S-])cc1	ZINC000104203846	570272611	/nfs/dbraw/zinc/27/26/11/570272611.db2.gz	WHMNYDFSNPQMJK-STZFKDTASA-N	-1	0	382.510	4.835	40	30		GJEBRM
Cc1ccc(O)c(/C=N/c2c(Br)cc([O-])cc2Br)c1	ZINC000038162486	570346321	/nfs/dbraw/zinc/34/63/21/570346321.db2.gz	MMNIIRHGJDPEQB-REZTVBANSA-N	-1	0	385.055	4.682	40	30		GJEBRM
CC(C)(C)c1cc(/N=C/C2=CC(=O)CC(C)(C)C2)n(-c2ccc(C(=O)[O-])cc2)n1	ZINC000009925828	570562586	/nfs/dbraw/zinc/56/25/86/570562586.db2.gz	DRAHDVYSQUBVOC-ZVHZXABRSA-N	-1	0	393.487	4.886	40	30		GJEBRM
Cc1cc(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])ccc1-c1ccc(CO)o1	ZINC000020352855	570946105	/nfs/dbraw/zinc/94/61/05/570946105.db2.gz	RRMZEPLZGWWMCI-ZVBGSRNCSA-N	-1	0	386.791	4.765	40	30		GJEBRM
Cc1cc(/C=N\c2cccc([N+](=O)[O-])c2)c(C)n1-c1ccc(C(=O)[O-])cc1C	ZINC000408912282	231129279	/nfs/dbraw/zinc/12/92/79/231129279.db2.gz	DWBAGFQQKGKMSB-UUYOSTAYSA-N	-1	0	377.400	4.760	40	30		GJEBRM
Cc1ccc(COc2c(Br)cc(/C=N/O)cc2Br)cc1	ZINC000409041910	231150853	/nfs/dbraw/zinc/15/08/53/231150853.db2.gz	KUHAWFYVZHADOB-QGMBQPNBSA-N	-1	0	399.082	4.907	40	30		GJEBRM
Cc1ccc(Cl)cc1/N=C/c1ccc(OCC(=O)[O-])c(Br)c1	ZINC000409218163	231182669	/nfs/dbraw/zinc/18/26/69/231182669.db2.gz	YZFQGYUVDDWQCF-UFWORHAWSA-N	-1	0	382.641	4.625	40	30		GJEBRM
O=C(/C=C/c1cc(Cl)cc([N+](=O)[O-])c1[O-])c1ccc(Br)cc1	ZINC000035188688	210677216	/nfs/dbraw/zinc/67/72/16/210677216.db2.gz	CDDBMBXUMCWFRE-ZZXKWVIFSA-N	-1	0	382.597	4.612	40	30		GJEBRM
COc1cc(/C=N\c2ccc(C)cc2C)ccc1OCc1ccc(C(=O)[O-])o1	ZINC000409385086	533485065	/nfs/dbraw/zinc/48/50/65/533485065.db2.gz	IZOBSHAWRNKQNR-FMCGGJTJSA-N	-1	0	379.412	4.933	40	30		GJEBRM
Cc1ccc(C)n1-c1ccc(/N=C\c2ccc(OCC(=O)[O-])c(Cl)c2)cc1	ZINC000408850489	533718103	/nfs/dbraw/zinc/71/81/03/533718103.db2.gz	AVUCUVNBRGAJBR-FMCGGJTJSA-N	-1	0	382.847	4.962	40	30		GJEBRM
CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N)ccc1C(=O)[O-]	ZINC000022056467	520690335	/nfs/dbraw/zinc/69/03/35/520690335.db2.gz	OSCVKZCOJUTUFD-IBGZPJMESA-N	-1	0	384.476	4.652	40	30	world	GJEBRM
COc1cccc(/N=C(\C)c2c([O-])c3ccccc3n(-c3ccccc3)c2=O)c1	ZINC000100370416	525777660	/nfs/dbraw/zinc/77/76/60/525777660.db2.gz	KPBRXLYKFQIDCA-PCLIKHOPSA-N	-1	0	384.435	4.846	40	30		GJEBRM
CCN1C(=O)/C(=C\c2ccc([O-])c([N+](=O)[O-])c2)S/C1=N\c1cc(C)ccc1C	ZINC000408909930	528944579	/nfs/dbraw/zinc/94/45/79/528944579.db2.gz	IYSPJXIISDMPPX-QFAYSNGYSA-N	-1	0	397.456	4.541	40	30		GJEBRM
Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1sc2c(c1C#N)CCCC2	ZINC000100535692	570512164	/nfs/dbraw/zinc/51/21/64/570512164.db2.gz	PAUWAWDGHMBVJO-BOPFTXTBSA-N	-1	0	396.903	4.870	40	30		GJEBRM
COc1ccc(-c2cc(-c3ccccc3)nc(S[C@H](C)C(=O)[O-])c2C#N)cc1	ZINC000000873359	570679296	/nfs/dbraw/zinc/67/92/96/570679296.db2.gz	DGGYASFKJKXFGZ-CQSZACIVSA-N	-1	0	390.464	4.861	40	30		GJEBRM
Cc1ccc([O-])c([N+](=O)N=C2[CH]C=CC=C2N=Nc2c(O)ccc3ccccc32)c1	ZINC000330094182	570997107	/nfs/dbraw/zinc/99/71/07/570997107.db2.gz	PMLAFPVSMDKJHO-UHFFFAOYSA-O	-1	0	398.422	4.744	40	30		GJEBRM
COc1cc(/C=N/c2ccc(F)cc2)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000408966787	231137157	/nfs/dbraw/zinc/13/71/57/231137157.db2.gz	ODKDPOXHDMUSBA-ZMOGYAJESA-N	-1	0	379.387	4.862	40	30		GJEBRM
Cc1ccc(C(=O)[O-])cc1-c1ccc(/C=N/c2ccc(N3CCOCC3)cc2)o1	ZINC000408931140	231133400	/nfs/dbraw/zinc/13/34/00/231133400.db2.gz	HQGLTEGSLWANPO-BUVRLJJBSA-N	-1	0	390.439	4.540	40	30		GJEBRM
CC[C@H]1CCc2c(C#N)c(NC(=O)[C@@H]3CC(C)=C(C)C[C@@H]3C(=O)[O-])sc2C1	ZINC000017078958	210202887	/nfs/dbraw/zinc/20/28/87/210202887.db2.gz	XXZMGUWKZQIIBU-IMJJTQAJSA-N	-1	0	386.517	4.520	40	30		GJEBRM
COc1ccc(-c2ccc(C#N)c(S[C@@H](C(=O)[O-])c3ccccc3)n2)cc1	ZINC000012249731	204387616	/nfs/dbraw/zinc/38/76/16/204387616.db2.gz	FABWCDWWVBLBPB-LJQANCHMSA-N	-1	0	376.437	4.547	40	30		GJEBRM
COC(=O)c1ccc(/N=C/c2ccccc2OCc2ccc(C(=O)[O-])cc2)cc1	ZINC000408959878	533964423	/nfs/dbraw/zinc/96/44/23/533964423.db2.gz	HHMIFKUUHKWXEV-ZVHZXABRSA-N	-1	0	389.407	4.501	40	30		GJEBRM
CCCCCCCCC[C@H](O)CCC[C@@H](O)[C@H](O)CCCCCCC(=O)[O-]	ZINC000100114089	520030614	/nfs/dbraw/zinc/03/06/14/520030614.db2.gz	JHAAEJPYWGVVFN-PWRODBHTSA-N	-1	0	388.589	4.805	40	30		GJEBRM
COc1cccc(C=Nn2c(=S)[n-]nc2-c2ccc(C(C)(C)C)cc2)c1OC	ZINC000019860987	525778453	/nfs/dbraw/zinc/77/84/53/525778453.db2.gz	DDCMCTTWNIMUCV-XKZIYDEJSA-N	-1	0	396.516	4.805	40	30		GJEBRM
C=CCOc1ccc(Cl)cc1C=C1C(=O)[N-]C(=O)N(c2ccc(C)cc2)C1=O	ZINC000083318136	570462865	/nfs/dbraw/zinc/46/28/65/570462865.db2.gz	RFBDFYSCOGJYNY-SFQUDFHCSA-N	-1	0	396.830	4.720	40	30		GJEBRM
O=C([O-])c1cccc(-c2ccc(CN=Nc3ccc(C(F)(F)F)cn3)o2)c1	ZINC000409107055	570700063	/nfs/dbraw/zinc/70/00/63/570700063.db2.gz	PXSPGEXLYIFAKI-RMORIDSASA-N	-1	0	375.306	4.505	40	30		GJEBRM
Cc1cc(/C=N\OCc2ccccc2)c(C)n1-c1ccc(C(=O)[O-])c(Cl)c1	ZINC000408853979	231121689	/nfs/dbraw/zinc/12/16/89/231121689.db2.gz	UXQNTOMSKWCPCG-FMCGGJTJSA-N	-1	0	382.847	4.996	40	30		GJEBRM
O=C([O-])c1ccc(-c2ccc(CN=Nc3ccc(C(F)(F)F)cn3)o2)cc1	ZINC000409108131	231162413	/nfs/dbraw/zinc/16/24/13/231162413.db2.gz	VGCZMVPTKMBGDJ-AUEPDCJTSA-N	-1	0	375.306	4.505	40	30		GJEBRM
CCC(=O)Nc1ccc(/N=C/c2cc(Br)cc(Cl)c2[O-])cc1	ZINC000005614551	204142733	/nfs/dbraw/zinc/14/27/33/204142733.db2.gz	LRMKCXIYPNGWLC-DJKKODMXSA-N	-1	0	381.657	4.907	40	30		GJEBRM
COc1cccc(/C=N/c2cccc(F)c2)c1OCc1ccc(C(=O)[O-])cc1	ZINC000409185043	533389549	/nfs/dbraw/zinc/38/95/49/533389549.db2.gz	QLOFVQAPRXTOIS-ZMOGYAJESA-N	-1	0	379.387	4.862	40	30		GJEBRM
CC(C)(C)c1ccc(OCCCN2c3ccc(Cl)cc3/C(=N/[O-])C2=O)cc1	ZINC000101102062	519039914	/nfs/dbraw/zinc/03/99/14/519039914.db2.gz	HCMNRPVUNUEHEJ-NMWGTECJSA-N	-1	0	386.879	4.632	40	30		GJEBRM
Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1N=Nc1cccc(C(F)(F)F)c1	ZINC000017063258	520894489	/nfs/dbraw/zinc/89/44/89/520894489.db2.gz	ARZWFGBRXXXGPD-HZHRSRAPSA-N	-1	0	380.757	4.549	40	30		GJEBRM
Cc1oc(/N=C/c2cc(Br)c([O-])c(Br)c2)c(C#N)c1C	ZINC000408723184	534536355	/nfs/dbraw/zinc/53/63/55/534536355.db2.gz	OHKGREPPOKLALB-NGYBGAFCSA-N	-1	0	398.054	4.749	40	30		GJEBRM
COc1ccc(/C=C/C(=O)c2c([O-])c(CC=C(C)C)c(OC)cc2OC)cc1	ZINC000004104679	523399821	/nfs/dbraw/zinc/39/98/21/523399821.db2.gz	NWEANQPEFZILBL-UKTHLTGXSA-N	-1	0	382.456	4.823	40	30	biogenic,in-vitro	GJEBRM
O=C1c2ccccc2C/C1=C\c1cc(Br)cc(Br)c1[O-]	ZINC000409373054	534852659	/nfs/dbraw/zinc/85/26/59/534852659.db2.gz	SKORZCDWOSMYDW-UXBLZVDNSA-N	-1	0	394.062	4.740	40	30		GJEBRM
Cc1cc(/C=N/c2nc3ccc(Br)cc3s2)c([O-])c([N+](=O)[O-])c1	ZINC000038175881	526095408	/nfs/dbraw/zinc/09/54/08/526095408.db2.gz	PTWTTYMHUBJRHX-REZTVBANSA-N	-1	0	392.234	4.732	40	30		GJEBRM
O=c1oc2ccccc2c([O-])c1[C@@H](C/C(=N\O)c1ccccc1)c1ccccc1	ZINC000104168446	570298579	/nfs/dbraw/zinc/29/85/79/570298579.db2.gz	JVLKJJUUXZSGTK-UINQJLALSA-N	-1	0	385.419	4.899	40	30		GJEBRM
O=C([O-])c1ccc(Cn2cc(/C=N\c3ccc([N+](=O)[O-])cc3)c3ccccc32)o1	ZINC000408543133	231056459	/nfs/dbraw/zinc/05/64/59/231056459.db2.gz	PITWDCOGBBAHNR-JJFYIABZSA-N	-1	0	389.367	4.640	40	30		GJEBRM
N#C[C@]1(C(=O)Nc2cccc(C(=O)[O-])c2)CC2c3ccccc3C1c1ccccc12	ZINC000001437170	209328375	/nfs/dbraw/zinc/32/83/75/209328375.db2.gz	XDPXAQJYIBTAAH-XUNZJTMSSA-N	-1	0	394.430	4.514	40	30		GJEBRM
COC(=O)c1ccc(/N=C/c2ccc(-c3ccc(C(=O)[O-])cc3C)o2)c(C)c1	ZINC000408960454	533962604	/nfs/dbraw/zinc/96/26/04/533962604.db2.gz	FWSFPEINWXTFOE-FSJBWODESA-N	-1	0	377.396	4.799	40	30		GJEBRM
CC(C)(C)[C@@H]1CCc2c(C#N)c(/N=C/c3ccc(OCC(=O)[O-])cc3)sc2C1	ZINC000409089875	526674348	/nfs/dbraw/zinc/67/43/48/526674348.db2.gz	KVGICTZMAPMAMV-ZIFAQYRBSA-N	-1	0	396.512	4.985	40	30		GJEBRM
CCn1c(=O)c(/C(C)=N/c2cccc(Br)c2)c([O-])c2ccccc21	ZINC000101161047	570281495	/nfs/dbraw/zinc/28/14/95/570281495.db2.gz	UHDUKWAVOWHFJV-CIAFOILYSA-N	-1	0	385.261	4.630	40	30		GJEBRM
CCc1nnc(C2=C([O-])C(=Cc3ccc(-c4ccc(F)cc4)o3)SC2=N)s1	ZINC000135946318	570493794	/nfs/dbraw/zinc/49/37/94/570493794.db2.gz	CMZCCEDQICGLRC-JAVZXRLNSA-N	-1	0	399.472	4.917	40	30		GJEBRM
[O-]c1c(Cl)cccc1/C=N/c1ccc(N2CCOCC2)cc1C(F)(F)F	ZINC000059475486	570657649	/nfs/dbraw/zinc/65/76/49/570657649.db2.gz	ZJEPCHQPYOOSNR-FOKLQQMPSA-N	-1	0	384.785	4.652	40	30		GJEBRM
CC1=Nc2ccccc2[N-]C(=NC(=O)CN2CCCCC2)[C@H]1c1ccc(F)cc1	ZINC000014607994	570893696	/nfs/dbraw/zinc/89/36/96/570893696.db2.gz	DOJJJYCEVKABKU-JOCHJYFZSA-N	-1	0	392.478	4.538	40	30		GJEBRM
O=C([O-])c1ccc(COc2ccccc2/C=N\c2ccc([N+](=O)[O-])cc2)cc1	ZINC000408858301	231122490	/nfs/dbraw/zinc/12/24/90/231122490.db2.gz	RQIXWVVUSUIVCM-XKZIYDEJSA-N	-1	0	376.368	4.623	40	30		GJEBRM
Cc1cc(Br)ccc1/N=C\c1cccn1-c1ccc(C(=O)[O-])cc1	ZINC000409238365	231185765	/nfs/dbraw/zinc/18/57/65/231185765.db2.gz	XEXABDCGFJAUDG-MTJSOVHGSA-N	-1	0	383.245	4.997	40	30		GJEBRM
COc1ccc(-c2ccc(C#N)c(S[C@H](C(=O)[O-])c3ccccc3)n2)cc1	ZINC000012249732	209926238	/nfs/dbraw/zinc/92/62/38/209926238.db2.gz	FABWCDWWVBLBPB-IBGZPJMESA-N	-1	0	376.437	4.547	40	30		GJEBRM
COC(=O)c1cccc(/N=C\c2cc(C)n(-c3ccc(C(=O)[O-])cc3C)c2C)c1	ZINC000408910641	534252898	/nfs/dbraw/zinc/25/28/98/534252898.db2.gz	LCIXYAOZQFQBCW-CFRMEGHHSA-N	-1	0	390.439	4.638	40	30		GJEBRM
CCCCCCCCC[C@@H](O)CCC[C@H](O)[C@H](O)CCCCCCC(=O)[O-]	ZINC000100114086	520029957	/nfs/dbraw/zinc/02/99/57/520029957.db2.gz	JHAAEJPYWGVVFN-NJYVYQBISA-N	-1	0	388.589	4.805	40	30		GJEBRM
O=C([O-])c1cc(/C=N\c2ccc([N+](=O)[O-])cc2)ccc1OCc1ccccc1	ZINC000409046633	534541251	/nfs/dbraw/zinc/54/12/51/534541251.db2.gz	KRNSBEBTTDJNED-XKZIYDEJSA-N	-1	0	376.368	4.623	40	30		GJEBRM
CC(=O)c1ccc(N=Cc2cn(Cc3ccc(C(=O)[O-])o3)c3ccccc23)cc1	ZINC000408542048	527222249	/nfs/dbraw/zinc/22/22/49/527222249.db2.gz	JPWBEEDNVRLQFU-WYMPLXKRSA-N	-1	0	386.407	4.934	40	30		GJEBRM
CCCN1C(=O)/C(=C\c2ccc(C(=O)[O-])cc2)S/C1=N\c1ccc(C)cc1	ZINC000408912744	528163940	/nfs/dbraw/zinc/16/39/40/528163940.db2.gz	LPZSTQXWGXYGLO-DLTWUOELSA-N	-1	0	380.469	4.707	40	30		GJEBRM
CCCC(=O)Nc1ccc(Cl)c(/N=C/c2cc(C)cc([N+](=O)[O-])c2[O-])c1	ZINC000006263829	570740378	/nfs/dbraw/zinc/74/03/78/570740378.db2.gz	DMFXSRABNZTWMN-KEBDBYFISA-N	-1	0	375.812	4.751	40	30		GJEBRM
N#Cc1c(N)nc2c(c1-c1ccc(-c3ccc(C(=O)[O-])c(Cl)c3)o1)CCCC2	ZINC000408807359	231116352	/nfs/dbraw/zinc/11/63/52/231116352.db2.gz	CAPJHWTWAAWASG-UHFFFAOYSA-N	-1	0	393.830	4.523	40	30		GJEBRM
Cc1cc(C(=O)[O-])ccc1-c1ccc(CN=Nc2ccc(C(F)(F)F)cn2)o1	ZINC000408961522	231135849	/nfs/dbraw/zinc/13/58/49/231135849.db2.gz	MVOQZVMWAMJIOD-VROXFSQNSA-N	-1	0	389.333	4.813	40	30		GJEBRM
COc1cc(/C=N/c2cccc(F)c2)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000408964155	231137117	/nfs/dbraw/zinc/13/71/17/231137117.db2.gz	CARQMTCRQMDPED-ZMOGYAJESA-N	-1	0	379.387	4.862	40	30		GJEBRM
Cc1c(/N=C/c2cccn2-c2cccc(Br)c2)cccc1C(=O)[O-]	ZINC000409016538	231147070	/nfs/dbraw/zinc/14/70/70/231147070.db2.gz	DGTRLEBLNYGOOY-CIAFOILYSA-N	-1	0	383.245	4.997	40	30		GJEBRM
CCCCOc1ccc(CN=Nc2cc(C)nc(-c3ccccc3[O-])n2)cc1	ZINC000036237444	520854531	/nfs/dbraw/zinc/85/45/31/520854531.db2.gz	VJVNVBSOPJUHJQ-HAHDFKILSA-N	-1	0	376.460	4.783	40	30		GJEBRM
CC(=O)Nc1ccc(/N=C/c2ccccc2OCc2ccc(C(=O)[O-])cc2)cc1	ZINC000408843249	526938500	/nfs/dbraw/zinc/93/85/00/526938500.db2.gz	CWKSOLVSKAKDPY-ZVHZXABRSA-N	-1	0	388.423	4.673	40	30		GJEBRM
CCCN1C(=O)/C(=C\c2ccc([O-])c([N+](=O)[O-])c2)S/C1=N\c1ccc(C)cc1	ZINC000408911292	528163360	/nfs/dbraw/zinc/16/33/60/528163360.db2.gz	JWJCIEWFHLWGNP-KDWIEBRMSA-N	-1	0	397.456	4.623	40	30		GJEBRM
N#C[C@@H](C(=N/O)/C(=N/[O-])[C@@H](C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1	ZINC000102961643	570293476	/nfs/dbraw/zinc/29/34/76/570293476.db2.gz	SAYXXJMIMHHQDN-JSCKBJCWSA-N	-1	0	387.226	4.568	40	30		GJEBRM
CC(C)(C)[C@H]1CCc2c(sc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])c2C#N)C1	ZINC000005383756	570574191	/nfs/dbraw/zinc/57/41/91/570574191.db2.gz	KWCGJTBHOVISKH-CFVMTHIKSA-N	-1	0	388.533	4.600	40	30		GJEBRM
COc1cc(/C=N/c2cccc(F)c2)ccc1OCc1cccc(C(=O)[O-])c1	ZINC000059250524	570652943	/nfs/dbraw/zinc/65/29/43/570652943.db2.gz	BKAUXVZBWXOVGS-ZMOGYAJESA-N	-1	0	379.387	4.862	40	30		GJEBRM
[O-]c1c(Cl)cc(Br)cc1C=NNc1ccc(C(F)(F)F)cn1	ZINC000409095959	231159243	/nfs/dbraw/zinc/15/92/43/231159243.db2.gz	BYVPQZNKLSJRNE-SDPNRITHSA-N	-1	0	394.578	4.668	40	30		GJEBRM
CC[C@H]1CCc2c(C#N)c(NC(=O)[C@H]3CC(C)=C(C)C[C@@H]3C(=O)[O-])sc2C1	ZINC000017078960	210202388	/nfs/dbraw/zinc/20/23/88/210202388.db2.gz	XXZMGUWKZQIIBU-BPUTZDHNSA-N	-1	0	386.517	4.520	40	30		GJEBRM
O=C([O-])c1cc(-c2ccc(C=NN=c3[nH]c4ccccc4[nH]3)o2)ccc1Cl	ZINC000005615223	204143118	/nfs/dbraw/zinc/14/31/18/204143118.db2.gz	FQMNHZAKZUAKIO-FBHDLOMBSA-N	-1	0	380.791	4.621	40	30		GJEBRM
C/C(=N\c1ccccc1[N+](=O)[O-])c1c([O-])c2ccccc2n(-c2ccccc2)c1=O	ZINC000100643574	518474379	/nfs/dbraw/zinc/47/43/79/518474379.db2.gz	RZFRKOWBWJWZDV-BUVRLJJBSA-N	-1	0	399.406	4.745	40	30		GJEBRM
N#CCOc1ccc([C@@H]2Nc3c(Cl)cc(C(=O)[O-])cc3[C@@H]3C=CC[C@@H]32)cc1	ZINC000408837776	534697617	/nfs/dbraw/zinc/69/76/17/534697617.db2.gz	NIODCXCJLDNXJZ-GJYPPUQNSA-N	-1	0	380.831	4.767	40	30		GJEBRM
O=C(CC1=C(O)c2ccccc2C1=C1C(=O)c2ccccc2C1=O)c1ccccc1	ZINC000103013698	570293984	/nfs/dbraw/zinc/29/39/84/570293984.db2.gz	WSIXRANOLJEHJJ-FQEVSTJZSA-N	-1	0	392.410	4.605	40	30		GJEBRM
[O-]/N=C/c1cc(Br)ccc1OCc1cccc(Br)c1	ZINC000226327671	570459864	/nfs/dbraw/zinc/45/98/64/570459864.db2.gz	JVMGFPDHWDXEJQ-CAOOACKPSA-N	-1	0	385.055	4.599	40	30		GJEBRM
O=C([O-])c1ccc(Cl)c(/N=C/c2cc(Br)c(N3CCCC3)o2)c1	ZINC000059679627	570660969	/nfs/dbraw/zinc/66/09/69/570660969.db2.gz	CFDRBLJASOFDDE-DJKKODMXSA-N	-1	0	397.656	4.745	40	30		GJEBRM
COc1ccc(/N=C/c2cc(Br)c([O-])c(Br)c2)cc1	ZINC000005513505	570733605	/nfs/dbraw/zinc/73/36/05/570733605.db2.gz	NJIXPJYKKCFPCO-CAOOACKPSA-N	-1	0	385.055	4.676	40	30		GJEBRM
Cc1ccc(/N=C/c2cc(Br)ccc2OCC(=O)[O-])cc1Cl	ZINC000409213036	231181481	/nfs/dbraw/zinc/18/14/81/231181481.db2.gz	RYLOOGSYKWTZMR-UFWORHAWSA-N	-1	0	382.641	4.625	40	30		GJEBRM
CCCCCCCCS(=O)(=O)NCCCCCCCCCCC(=O)[O-]	ZINC000100922045	211392734	/nfs/dbraw/zinc/39/27/34/211392734.db2.gz	XFJONVKWGPZBGW-UHFFFAOYSA-N	-1	0	377.591	4.862	40	30		GJEBRM
COc1ccc(C/N=C\c2ccccc2OCc2ccc(C(=O)[O-])cc2)cc1	ZINC000408960799	533421755	/nfs/dbraw/zinc/42/17/55/533421755.db2.gz	ODODNCUKQVRHDS-IWIPYMOSSA-N	-1	0	375.424	4.592	40	30		GJEBRM
C/C(=N\c1cc(C)ccc1O)c1c([O-])c2ccccc2n(-c2ccccc2)c1=O	ZINC000100370451	518472726	/nfs/dbraw/zinc/47/27/26/518472726.db2.gz	CNVMHMHMJRALDH-PCLIKHOPSA-N	-1	0	384.435	4.851	40	30		GJEBRM
O=C([O-])c1cc(NN=Cc2cc([N+](=O)[O-])c(Cl)cc2Cl)ccc1Cl	ZINC000409216749	534543559	/nfs/dbraw/zinc/54/35/59/534543559.db2.gz	LEEXJFUXMNQXES-FXBPXSCXSA-N	-1	0	388.594	4.699	40	30		GJEBRM
CCOc1ccc(-n2c(C)cc(/C=N\c3ccc(O)c(C(=O)[O-])c3)c2C)cc1	ZINC000409187473	528359241	/nfs/dbraw/zinc/35/92/41/528359241.db2.gz	QXBRMXMFXJLMAV-QRVIBDJDSA-N	-1	0	378.428	4.647	40	30		GJEBRM
CC[C@H](C)Oc1c(Cl)cc(/C=N\c2ccc(O)c(C(=O)[O-])c2)cc1OC	ZINC000409376007	529186692	/nfs/dbraw/zinc/18/66/92/529186692.db2.gz	RZPLSVHMBDKKDW-GVHCZZSVSA-N	-1	0	377.824	4.680	40	30		GJEBRM
N#C[C@@]1(C(=O)Nc2cccc(C(=O)[O-])c2)CC2c3ccccc3C1c1ccccc12	ZINC000001437171	570263056	/nfs/dbraw/zinc/26/30/56/570263056.db2.gz	XDPXAQJYIBTAAH-OWWUNANSSA-N	-1	0	394.430	4.514	40	30		GJEBRM
CCc1nnc(C2=C([O-])C(=Cc3ccc(OC)c4ccccc34)SC2=N)s1	ZINC000136080152	570495107	/nfs/dbraw/zinc/49/51/07/570495107.db2.gz	GTJQFEBTAJVBND-AIUYMRRNSA-N	-1	0	395.509	4.680	40	30		GJEBRM
COc1cc(/C=N/Cc2ccccc2)ccc1OCc1cccc(C(=O)[O-])c1	ZINC000059678364	570660943	/nfs/dbraw/zinc/66/09/43/570660943.db2.gz	BTWMMZNFZFJQJI-BUVRLJJBSA-N	-1	0	375.424	4.592	40	30		GJEBRM
O=[N+]([O-])c1ccc([O-])c(/N=C/c2cccn2-c2cccc(C(F)(F)F)c2)c1	ZINC000408930959	231132372	/nfs/dbraw/zinc/13/23/72/231132372.db2.gz	FJMDIXIHHUGKHI-SSDVNMTOSA-N	-1	0	375.306	4.861	40	30		GJEBRM
CCCCCCCC(=O)Nc1ccc(C(=O)Nc2ccccc2C(=O)[O-])cc1	ZINC000003088126	203984744	/nfs/dbraw/zinc/98/47/44/203984744.db2.gz	LICMRRMABLJLSA-UHFFFAOYSA-N	-1	0	382.460	4.936	40	30		GJEBRM
COc1cc(/C=N/c2ccc(-c3ccccc3)cc2)ccc1O[C@H](C)C(=O)[O-]	ZINC000409013009	533482467	/nfs/dbraw/zinc/48/24/67/533482467.db2.gz	LYJHKZQFUNOUBD-DTVDJLOLSA-N	-1	0	375.424	4.965	40	30		GJEBRM
Cc1[nH]c2ccccc2c1CC=Nc1ccccc1-c1n[nH]c(=S)[n-]c1=O	ZINC000054363781	525441870	/nfs/dbraw/zinc/44/18/70/525441870.db2.gz	LMBKCVZQQDYNHQ-SRZZPIQSSA-N	-1	0	375.457	4.642	40	30		GJEBRM
CCOC(=O)c1cccc(-n2c(C)cc(/C=N/c3ccc(C(=O)[O-])cc3)c2C)c1	ZINC000408967555	528246183	/nfs/dbraw/zinc/24/61/83/528246183.db2.gz	QVPZILHLUBMFRR-ZVHZXABRSA-N	-1	0	390.439	4.720	40	30		GJEBRM
CCN(CC)c1ccc(/N=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])cc1	ZINC000409098185	528293630	/nfs/dbraw/zinc/29/36/30/528293630.db2.gz	ODMSWRYTXFIRHJ-YBFXNURJSA-N	-1	0	392.253	4.660	40	30		GJEBRM
CCCCCCCCCCCCCCCCN(CCO)C(=O)/C=C\C(=O)[O-]	ZINC000100924210	570279296	/nfs/dbraw/zinc/27/92/96/570279296.db2.gz	JVTYNOCSBACKDS-MSUUIHNZSA-N	-1	0	383.573	4.929	40	30		GJEBRM
O=c1oc2ccccc2c([O-])c1[C@H](C/C(=N\O)c1ccccc1)c1ccccc1	ZINC000104168436	570298554	/nfs/dbraw/zinc/29/85/54/570298554.db2.gz	JVLKJJUUXZSGTK-ZBCDYPQOSA-N	-1	0	385.419	4.899	40	30		GJEBRM
Cc1cc(/C=N\c2ccc([N+](=O)[O-])cc2)c(C)n1-c1ccc(C(=O)[O-])cc1C	ZINC000015224774	570904282	/nfs/dbraw/zinc/90/42/82/570904282.db2.gz	ITOGNZWAJLWSBK-UUYOSTAYSA-N	-1	0	377.400	4.760	40	30		GJEBRM
Cc1ccc(/N=C\c2ccccc2OCc2ccc(C(=O)[O-])cc2)cc1[N+](=O)[O-]	ZINC000408858292	231122283	/nfs/dbraw/zinc/12/22/83/231122283.db2.gz	RMGNPOJRYHZAFK-QRVIBDJDSA-N	-1	0	390.395	4.931	40	30		GJEBRM
COc1cc(/C=N/c2cccc(Cl)c2)ccc1OCc1ccc(C(=O)[O-])o1	ZINC000409387170	231199444	/nfs/dbraw/zinc/19/94/44/231199444.db2.gz	ZYKVEBVUDXCVHR-SSDVNMTOSA-N	-1	0	385.803	4.969	40	30		GJEBRM
CN1C(=O)/C(=C\c2ccc(C(C)(C)C)cc2)S/C1=N\c1cccc(C(=O)[O-])c1	ZINC000409061259	530039631	/nfs/dbraw/zinc/03/96/31/530039631.db2.gz	YOWGQEICLGEUIP-HPJGCCTDSA-N	-1	0	394.496	4.916	40	30		GJEBRM
C[C@@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C	ZINC000118924920	533516491	/nfs/dbraw/zinc/51/64/91/533516491.db2.gz	KDKHHTADLRSZAE-CXNSYJKMSA-N	-1	0	386.532	4.814	40	30		GJEBRM
COC(=O)c1cccc(-n2c(C)cc(/C=N/c3ccc(C(=O)[O-])cc3)c2C)c1C	ZINC000408908365	534253145	/nfs/dbraw/zinc/25/31/45/534253145.db2.gz	BXGCEPWMBLUHEB-ZMOGYAJESA-N	-1	0	390.439	4.638	40	30		GJEBRM
COC(=O)c1ccccc1/N=C\c1ccccc1OCc1ccc(C(=O)[O-])cc1	ZINC000408961045	534286890	/nfs/dbraw/zinc/28/68/90/534286890.db2.gz	QHFSUKOHPKQRGR-OYKKKHCWSA-N	-1	0	389.407	4.501	40	30		GJEBRM
Cc1[n-]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1N=Nc1cccc(C)c1	ZINC000100150608	520899264	/nfs/dbraw/zinc/89/92/64/520899264.db2.gz	WJIANKIZOSLBMK-LYBHJNIJSA-N	-1	0	389.484	4.618	40	30		GJEBRM
C=C1C[C@H](O)[C@H](/C=C/[C@@H](O)C(C)(C)CCCC)[C@H]1C/C=C\CCCC(=O)[O-]	ZINC000027640091	570308442	/nfs/dbraw/zinc/30/84/42/570308442.db2.gz	WMLGLMGSFIXSGO-YSCGVAMCSA-N	-1	0	378.553	4.874	40	30	in-vitro	GJEBRM
O=[N+]([O-])c1cc(Br)cc(/C=N/c2ccccc2C(F)(F)F)c1[O-]	ZINC000006863737	570497135	/nfs/dbraw/zinc/49/71/35/570497135.db2.gz	BATWNAYHYDCNGP-FBCYGCLPSA-N	-1	0	389.127	4.832	40	30		GJEBRM
O=C([O-])c1ccc(/N=C/c2cc(Br)c(N3CCCC3)o2)cc1Cl	ZINC000059249490	570652558	/nfs/dbraw/zinc/65/25/58/570652558.db2.gz	OGSXXTSKSPRGGW-DJKKODMXSA-N	-1	0	397.656	4.745	40	30		GJEBRM
[O-]c1c(Cl)cc(C=NNc2ccc(C(F)(F)F)cn2)cc1Br	ZINC000409103028	570699314	/nfs/dbraw/zinc/69/93/14/570699314.db2.gz	CQGFPYVCFKCBCB-DENHBWNVSA-N	-1	0	394.578	4.668	40	30		GJEBRM
Cc1cc(C(=O)[O-])ccc1/N=C/c1cccn1-c1ccc(Br)cc1	ZINC000001101231	570714619	/nfs/dbraw/zinc/71/46/19/570714619.db2.gz	IJUWZHBWWKIZSF-CIAFOILYSA-N	-1	0	383.245	4.997	40	30		GJEBRM
O=C([O-])c1ccc(COc2cccc(/C=N\c3ccc([N+](=O)[O-])cc3)c2)cc1	ZINC000409073060	231155356	/nfs/dbraw/zinc/15/53/56/231155356.db2.gz	XARJLDLWOOCNGD-XKZIYDEJSA-N	-1	0	376.368	4.623	40	30		GJEBRM
O=C([O-])c1ccc(COc2ccc(/C=N/c3ccc([N+](=O)[O-])cc3)cc2)cc1	ZINC000409071782	231155512	/nfs/dbraw/zinc/15/55/12/231155512.db2.gz	LKUZLPJFXIWUHK-LPYMAVHISA-N	-1	0	376.368	4.623	40	30		GJEBRM
CCc1ccccc1/N=C1\S/C(=C/c2ccc(C(=O)[O-])cc2)C(=O)N1CC	ZINC000408911311	529564086	/nfs/dbraw/zinc/56/40/86/529564086.db2.gz	JXCYIXDKGNKGBU-DLTWUOELSA-N	-1	0	380.469	4.571	40	30		GJEBRM
CCCCc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(C(=O)[O-])cc3)S2)cc1	ZINC000005372898	209590900	/nfs/dbraw/zinc/59/09/00/209590900.db2.gz	OFGBCFBLNKHIJR-AQTBWJFISA-N	-1	0	380.469	4.619	40	30		GJEBRM
COc1cccc(-c2nc3cc(/N=C/c4cc(C(=O)[O-])ccc4O)ccc3o2)c1	ZINC000001425117	212061525	/nfs/dbraw/zinc/06/15/25/212061525.db2.gz	ZPGPUFIPXTUXTM-FSJBWODESA-N	-1	0	388.379	4.658	40	30		GJEBRM
C/C(=N\c1ccc([N+](=O)[O-])cc1)c1c([O-])c2ccccc2n(-c2ccccc2)c1=O	ZINC000100643575	518474006	/nfs/dbraw/zinc/47/40/06/518474006.db2.gz	GPIWLTHFWGGHCS-BUVRLJJBSA-N	-1	0	399.406	4.745	40	30		GJEBRM
C=CCOc1ccc([C@@H]2Nc3ccc(C(=O)[O-])cc3[C@@H]3C=CC[C@@H]32)cc1OC	ZINC000408736419	526894733	/nfs/dbraw/zinc/89/47/33/526894733.db2.gz	RKZMYRPYSXNRLV-JLHGSKIFSA-N	-1	0	377.440	4.785	40	30		GJEBRM
O=c1c(N=Nc2ccc3ncsc3c2)c(-c2ccccc2)[n-]n1-c1ccccc1	ZINC000102994531	526947889	/nfs/dbraw/zinc/94/78/89/526947889.db2.gz	YWVMTOPYAHBJFX-NJNXFGOHSA-N	-1	0	397.463	4.515	40	30		GJEBRM
O=C([O-])/C=C/C(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000095682137	527544583	/nfs/dbraw/zinc/54/45/83/527544583.db2.gz	VMBSSRTXPFBWQQ-OWOJBTEDSA-N	-1	0	390.095	4.571	40	30		GJEBRM
O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc3oc(-c4ccccc4F)nc3c2)c1	ZINC000000802268	570482784	/nfs/dbraw/zinc/48/27/84/570482784.db2.gz	IMNPUSLEMBYLJN-SSDVNMTOSA-N	-1	0	377.331	4.998	40	30		GJEBRM
COc1ccc(-c2cc(-c3ccc(C)cc3)c(C#N)c(SCC(=O)[O-])n2)cc1	ZINC000022868311	570557394	/nfs/dbraw/zinc/55/73/94/570557394.db2.gz	MKWUNLIXHKKKEN-UHFFFAOYSA-N	-1	0	390.464	4.781	40	30		GJEBRM
O=C1N=C(N2N=C(c3ccccc3)C[C@H]2c2ccc(Cl)cc2)/C(=N/[O-])S1	ZINC000036633778	570566136	/nfs/dbraw/zinc/56/61/36/570566136.db2.gz	UPQOEVSSXPYRDC-AKKXKAEUSA-N	-1	0	384.848	4.544	40	30		GJEBRM
[O-]c1c(Cl)cc(Br)cc1C=NN=c1[nH]c2ccccc2s1	ZINC000059514297	570660039	/nfs/dbraw/zinc/66/00/39/570660039.db2.gz	FKOUTJIRIHWWCO-REZTVBANSA-N	-1	0	382.670	4.864	40	30		GJEBRM
C=CCN1C(=O)S/C(=C/c2ccc(-c3cc(C(=O)[O-])ccc3Cl)o2)C1=O	ZINC000409102571	570699004	/nfs/dbraw/zinc/69/90/04/570699004.db2.gz	DKBVRIRULVFNGQ-OQLLNIDSSA-N	-1	0	389.816	4.521	40	30		GJEBRM
Cc1ccc(S(=O)(=O)[N-]c2ccccc2/N=C/c2ccc(N(C)C)cc2)cc1	ZINC000016920331	570935250	/nfs/dbraw/zinc/93/52/50/570935250.db2.gz	KNVDURYSOFVXMO-XQNSMLJCSA-N	-1	0	393.512	4.612	40	30		GJEBRM
O=S(=O)([N-]c1cccnc1)c1ccc(/N=C/c2cccc3ccccc23)cc1	ZINC000020060646	570940814	/nfs/dbraw/zinc/94/08/14/570940814.db2.gz	MZRUQVRWIOKBDP-BUVRLJJBSA-N	-1	0	387.464	4.786	40	30		GJEBRM
Cc1cc(/C=N/c2ccc3c(c2)OCO3)c(C)n1-c1cc(C(=O)[O-])ccc1Cl	ZINC000408911728	231129790	/nfs/dbraw/zinc/12/97/90/231129790.db2.gz	CTNUZTPZKQQQKZ-AUEPDCJTSA-N	-1	0	396.830	4.925	40	30		GJEBRM
Cc1c(C(=O)[O-])cccc1-c1ccc(/C=N/c2ccc(N3CCOCC3)cc2)o1	ZINC000408931904	231133142	/nfs/dbraw/zinc/13/31/42/231133142.db2.gz	RUXYMVVZBNABRH-BUVRLJJBSA-N	-1	0	390.439	4.540	40	30		GJEBRM
O=C([O-])c1ccccc1-c1ccc(C=NNc2ccc(Br)cc2)o1	ZINC000409201075	231178972	/nfs/dbraw/zinc/17/89/72/231178972.db2.gz	LPNSUWYYCBJGPP-JAIQZWGSSA-N	-1	0	385.217	4.853	40	30		GJEBRM
COc1cc(/C=N/c2ccc(C#N)cc2)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000408967221	533482406	/nfs/dbraw/zinc/48/24/06/533482406.db2.gz	RBRUFJSGIFSXST-AFUMVMLFSA-N	-1	0	386.407	4.595	40	30		GJEBRM
C/C(=N\c1ccc(O)c(C)c1)c1c([O-])c2ccccc2n(-c2ccccc2)c1=O	ZINC000100370384	518471762	/nfs/dbraw/zinc/47/17/62/518471762.db2.gz	DRZLVCMWCAYIBE-PCLIKHOPSA-N	-1	0	384.435	4.851	40	30		GJEBRM
C/C(=N\c1ccc(O)cc1C)c1c([O-])c2ccccc2n(-c2ccccc2)c1=O	ZINC000100643589	518471934	/nfs/dbraw/zinc/47/19/34/518471934.db2.gz	KDDNSGSPYBAYDO-PCLIKHOPSA-N	-1	0	384.435	4.851	40	30		GJEBRM
N#CCn1cc(/C=C(\Sc2nc3ccccc3o2)C(=O)[O-])c2ccccc21	ZINC000408633292	534735546	/nfs/dbraw/zinc/73/55/46/534735546.db2.gz	JRXCGWHOOMNDHG-WQRHYEAKSA-N	-1	0	375.409	4.524	40	30		GJEBRM
[O-]c1c(Br)cc(Br)cc1C=Nc1ccc2[nH]cnc2c1	ZINC000005942189	526322795	/nfs/dbraw/zinc/32/27/95/526322795.db2.gz	YIMZPTKKGTWFCJ-UBKPWBPPSA-N	-1	0	395.054	4.544	40	30		GJEBRM
CC(C)(C)OC(=O)C(C#N)=C([O-])c1c(Cl)cc(C(F)(F)F)cc1Cl	ZINC000255187194	526496788	/nfs/dbraw/zinc/49/67/88/526496788.db2.gz	BVJMZBGTVDVEOP-QMMMGPOBSA-N	-1	0	382.165	4.676	40	30		GJEBRM
O=C(C(C=Nc1ccc(Cl)c(F)c1)=C([O-])c1cccs1)C(F)(F)F	ZINC000100038597	527591091	/nfs/dbraw/zinc/59/10/91/527591091.db2.gz	LRTQTQODOMLIPR-CLFYSBASSA-N	-1	0	377.746	4.851	40	30		GJEBRM
O=C([O-])c1c(C(F)(F)F)nc2ccc(OC(F)(F)F)cc2c1C(F)(F)F	ZINC000096171846	570218782	/nfs/dbraw/zinc/21/87/82/570218782.db2.gz	WSLIYVBCRNRLPQ-UHFFFAOYSA-N	-1	0	393.161	4.869	40	30		GJEBRM
O=C([O-])c1ccc2[nH]c(=O)c(CC(=O)c3ccc(C4CCCCC4)cc3)nc2c1	ZINC000016401262	570923907	/nfs/dbraw/zinc/92/39/07/570923907.db2.gz	LVQAABBFDZEAPJ-MOSHPQCFSA-N	-1	0	390.439	4.563	40	30		GJEBRM
Cc1cc(/C=N\c2ccc(O)c(C(=O)[O-])c2)c(C)n1-c1ccc2ncccc2c1	ZINC000408968517	231138435	/nfs/dbraw/zinc/13/84/35/231138435.db2.gz	ZZBJAMCKXGASAC-MXAYSNPKSA-N	-1	0	385.423	4.797	40	30		GJEBRM
Cc1cc(/C=N/c2ccc3c(c2)OCO3)c(C)n1-c1cccc(C(=O)[O-])c1C	ZINC000408914521	231130060	/nfs/dbraw/zinc/13/00/60/231130060.db2.gz	QGAWITRUWIOKJG-FOKLQQMPSA-N	-1	0	376.412	4.580	40	30		GJEBRM
Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=N/c2ccc(N3CCOCC3)cc2)o1	ZINC000408931115	231133410	/nfs/dbraw/zinc/13/34/10/231133410.db2.gz	HIUKAUXXROLARW-BUVRLJJBSA-N	-1	0	390.439	4.540	40	30		GJEBRM
Cc1ccc(Cl)cc1/N=C/c1cc(Br)ccc1OCC(=O)[O-]	ZINC000409213444	231181605	/nfs/dbraw/zinc/18/16/05/231181605.db2.gz	VHKNTYFMVTVPMX-UFWORHAWSA-N	-1	0	382.641	4.625	40	30		GJEBRM
O=C(Nc1ccc(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])cc1)c1ccco1	ZINC000005581104	204141096	/nfs/dbraw/zinc/14/10/96/204141096.db2.gz	LDKNCHKQGZVDIC-KEBDBYFISA-N	-1	0	385.763	4.550	40	30		GJEBRM
COc1cccc(/C=N\OCc2ccccc2)c1OCc1ccc(C(=O)[O-])cc1	ZINC000016228210	533389755	/nfs/dbraw/zinc/38/97/55/533389755.db2.gz	FFUSANWNZCHXBF-OYKKKHCWSA-N	-1	0	391.423	4.523	40	30		GJEBRM
Cc1ccc(/N=C2\S/C(=C/c3ccc(C(=O)[O-])cc3)C(=O)N2C(C)C)cc1	ZINC000408912110	534251775	/nfs/dbraw/zinc/25/17/75/534251775.db2.gz	LEGWTTZCRMCQRL-WBCKRXDOSA-N	-1	0	380.469	4.706	40	30		GJEBRM
CC(C)(C)[C@@H]1CCc2c(C#N)c(/N=C\c3ccccc3OCC(=O)[O-])sc2C1	ZINC000409213595	526674477	/nfs/dbraw/zinc/67/44/77/526674477.db2.gz	SHKIZSXIUFPJON-DMLJIOBRSA-N	-1	0	396.512	4.985	40	30		GJEBRM
C[C@H](Oc1ccc(/C=N/c2ccc(Br)c(Cl)c2)cc1)C(=O)[O-]	ZINC000039557397	570445176	/nfs/dbraw/zinc/44/51/76/570445176.db2.gz	FMSRUIMKDWXZBS-XPAGJJBOSA-N	-1	0	382.641	4.705	40	30		GJEBRM
CC(C)(C)c1ccc(O)c(/N=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])c1	ZINC000000793929	570481805	/nfs/dbraw/zinc/48/18/05/570481805.db2.gz	NSLMEOYAZBCMJU-DJKKODMXSA-N	-1	0	393.237	4.817	40	30		GJEBRM
CC[C@@H](C)Oc1c(Cl)cc(/C=N\c2ccc(O)c(C(=O)[O-])c2)cc1OC	ZINC000409376008	529379020	/nfs/dbraw/zinc/37/90/20/529379020.db2.gz	RZPLSVHMBDKKDW-VARIZKOUSA-N	-1	0	377.824	4.680	40	30		GJEBRM
Cc1cc(/N=C/c2cccn2-c2ccc(C(=O)[O-])cc2)ccc1Br	ZINC000408938827	231133513	/nfs/dbraw/zinc/13/35/13/231133513.db2.gz	SJEVBLKQFNILHK-CIAFOILYSA-N	-1	0	383.245	4.997	40	30		GJEBRM
COc1cc(/C=N/c2ccc(F)c(C)c2)ccc1OCc1ccc(C(=O)[O-])o1	ZINC000409384448	231198426	/nfs/dbraw/zinc/19/84/26/231198426.db2.gz	CBLWWBPXQZGICC-FOKLQQMPSA-N	-1	0	383.375	4.764	40	30		GJEBRM
CN(C)c1ccc(/N=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2[O-])cc1	ZINC000016186405	221358421	/nfs/dbraw/zinc/35/84/21/221358421.db2.gz	BUBWEFNVPUZQNK-HZHRSRAPSA-N	-1	0	375.428	4.708	40	30		GJEBRM
COc1ccc(/N=C\c2ccc(OCc3ccc(C(=O)[O-])cc3)c(OC)c2)cc1	ZINC000408968444	533250917	/nfs/dbraw/zinc/25/09/17/533250917.db2.gz	YWKHWTJMKBFEQO-OYKKKHCWSA-N	-1	0	391.423	4.732	40	30		GJEBRM
COc1cccc(/C=N/c2ccc(-c3ccccc3)cc2)c1O[C@H](C)C(=O)[O-]	ZINC000409247582	533390337	/nfs/dbraw/zinc/39/03/37/533390337.db2.gz	ILPGELFBMWGZRX-DTVDJLOLSA-N	-1	0	375.424	4.965	40	30		GJEBRM
C/C(=N\c1cccc([N+](=O)[O-])c1)c1c([O-])c2ccccc2n(-c2ccccc2)c1=O	ZINC000100370412	518473800	/nfs/dbraw/zinc/47/38/00/518473800.db2.gz	LYRDEMUKXYJAFF-BUVRLJJBSA-N	-1	0	399.406	4.745	40	30		GJEBRM
CCOC(=O)c1ccc(/N=C/c2ccc(-c3ccc(C(=O)[O-])cc3C)o2)cc1	ZINC000408962303	528195923	/nfs/dbraw/zinc/19/59/23/528195923.db2.gz	YJPWJVWXKZSMQS-YDZHTSKRSA-N	-1	0	377.396	4.881	40	30		GJEBRM
CCCCN1C(=O)/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)SC1=Nc1ccccc1	ZINC000408964283	528450389	/nfs/dbraw/zinc/45/03/89/528450389.db2.gz	QMWPKVUXUUQFOC-JEFZPDFESA-N	-1	0	397.456	4.705	40	30		GJEBRM
N#C[C@@H](C(=N\O)/C(=N/[O-])[C@@H](C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1	ZINC000104285920	570300873	/nfs/dbraw/zinc/30/08/73/570300873.db2.gz	SAYXXJMIMHHQDN-MJRVMXSOSA-N	-1	0	387.226	4.568	40	30		GJEBRM
C=C1C[C@H](O)[C@H](/C=C/[C@H](O)C(C)(C)CCCC)[C@H]1C/C=C\CCCC(=O)[O-]	ZINC000027640085	570308447	/nfs/dbraw/zinc/30/84/47/570308447.db2.gz	WMLGLMGSFIXSGO-BXCHAHQVSA-N	-1	0	378.553	4.874	40	30	in-vitro	GJEBRM
CCN(CC)c1ccc(N=Nc2c(=O)n(-c3ccccc3)[n-]c2C(C)(C)C)cc1	ZINC000100998572	570596122	/nfs/dbraw/zinc/59/61/22/570596122.db2.gz	NXQGGZOJPLUPOU-QQTULTPQSA-N	-1	0	391.519	4.750	40	30		GJEBRM
CCCCOC(=O)c1ccc(/N=C/c2ccc(OCC(=O)[O-])c(Cl)c2)cc1	ZINC000059679610	570660915	/nfs/dbraw/zinc/66/09/15/570660915.db2.gz	HUVRERWXYXYZPN-WSDLNYQXSA-N	-1	0	389.835	4.511	40	30		GJEBRM
COc1ccccc1/N=C/c1ccc(OCc2ccc(C(=O)[O-])cc2)c(OC)c1	ZINC000408967227	231138391	/nfs/dbraw/zinc/13/83/91/231138391.db2.gz	RFOPSLSHPAUNJU-ZVHZXABRSA-N	-1	0	391.423	4.732	40	30		GJEBRM
Cc1cccc(O)c1/N=C/c1cc(Br)cc(Br)c1[O-]	ZINC000004411953	209119292	/nfs/dbraw/zinc/11/92/92/209119292.db2.gz	JJGXBSUYRAOHPI-REZTVBANSA-N	-1	0	385.055	4.682	40	30		GJEBRM
O=[N+]([O-])c1cc(Cl)cc(/C=N\c2cccc(-c3nc4ncccc4o3)c2)c1[O-]	ZINC000005740747	206628152	/nfs/dbraw/zinc/62/81/52/206628152.db2.gz	BIALOGORZPKZNQ-YVNNLAQVSA-N	-1	0	394.774	4.908	40	30		GJEBRM
O=[N+]([O-])c1cc(Br)c([O-])c(/C=N/c2nc3cc(Cl)ccc3o2)c1	ZINC000005005176	220810437	/nfs/dbraw/zinc/81/04/37/220810437.db2.gz	HSRXJTRINJPFLW-UBKPWBPPSA-N	-1	0	396.584	4.608	40	30		GJEBRM
Cc1nn(-c2ccccc2Cl)c(Cl)c1C=NNc1ccc(C(=O)[O-])cc1	ZINC000007890695	221015431	/nfs/dbraw/zinc/01/54/31/221015431.db2.gz	YMSZFYRDQPMXTI-UFFVCSGVSA-N	-1	0	389.242	4.632	40	30		GJEBRM
COc1cc(/C=N/c2ccc(-c3ccccc3)cc2)ccc1O[C@@H](C)C(=O)[O-]	ZINC000409013011	533483102	/nfs/dbraw/zinc/48/31/02/533483102.db2.gz	LYJHKZQFUNOUBD-WTJYETQFSA-N	-1	0	375.424	4.965	40	30		GJEBRM
COc1cc(/C=N\c2ccccc2F)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000408968385	533484633	/nfs/dbraw/zinc/48/46/33/533484633.db2.gz	YIDDDKCOGQFJRD-CFRMEGHHSA-N	-1	0	379.387	4.862	40	30		GJEBRM
CC(C)/N=C1\S/C(=C/c2ccc(-c3cccc(C(=O)[O-])c3)o2)C(=O)N1C(C)C	ZINC000100992427	222466277	/nfs/dbraw/zinc/46/62/77/222466277.db2.gz	SLNJCYBENSICPY-ZIKOHYJISA-N	-1	0	398.484	4.734	40	30		GJEBRM
CCOc1cc(CC(=O)N[C@H](CC(C)C)c2ccccc2N)ccc1C(=O)[O-]	ZINC000095618791	520690189	/nfs/dbraw/zinc/69/01/89/520690189.db2.gz	OSCVKZCOJUTUFD-LJQANCHMSA-N	-1	0	384.476	4.652	40	30	world	GJEBRM
Cc1ccc(S(=O)(=O)[N-]c2ccccc2/N=C\c2ccc(N(C)C)cc2)cc1	ZINC000103808520	525615487	/nfs/dbraw/zinc/61/54/87/525615487.db2.gz	KNVDURYSOFVXMO-KQWNVCNZSA-N	-1	0	393.512	4.612	40	30		GJEBRM
O=c1oc2ccccc2c([O-])c1[C@@H](C/C(=N/O)c1ccccc1)c1ccccc1	ZINC000104168449	570298594	/nfs/dbraw/zinc/29/85/94/570298594.db2.gz	JVLKJJUUXZSGTK-RPYJSOBJSA-N	-1	0	385.419	4.899	40	30		GJEBRM
O=[N+]([O-])c1cc(Br)c([O-])c(/C=N/c2c(O)ccc3ccccc32)c1	ZINC000005518363	570443995	/nfs/dbraw/zinc/44/39/95/570443995.db2.gz	NMJKWDDLQVQYRP-DJKKODMXSA-N	-1	0	387.189	4.672	40	30		GJEBRM
COC(=O)c1ccc(/N=C/c2ccc(-c3ccc(C)c(C(=O)[O-])c3)o2)c(C)c1	ZINC000059105078	570649614	/nfs/dbraw/zinc/64/96/14/570649614.db2.gz	OUPMAJUWROZBMB-FSJBWODESA-N	-1	0	377.396	4.799	40	30		GJEBRM
O=[N+]([O-])c1cc(Br)cc(/C=N/c2cccc(C(F)(F)F)c2)c1[O-]	ZINC000016386069	570924211	/nfs/dbraw/zinc/92/42/11/570924211.db2.gz	HIQWGZORAPFCRP-FBCYGCLPSA-N	-1	0	389.127	4.832	40	30		GJEBRM
O=C([O-])c1cccc(-c2ccc(C=NNc3ccc(Br)cc3)o2)c1	ZINC000409200387	231179115	/nfs/dbraw/zinc/17/91/15/231179115.db2.gz	IMFREPMDSNTHJH-RGVLZGJSSA-N	-1	0	385.217	4.853	40	30		GJEBRM
COc1ccc(/C=N\c2ccccc2[N-]S(=O)(=O)c2ccc(C)cc2)cc1	ZINC000101347597	523462219	/nfs/dbraw/zinc/46/22/19/523462219.db2.gz	CFAGABLRFKUFRN-JCMHNJIXSA-N	-1	0	380.469	4.555	40	30		GJEBRM
C=CCc1cc(/C=N/c2cccc3ccccc32)cc(OC)c1OCC(=O)[O-]	ZINC000408846555	527230804	/nfs/dbraw/zinc/23/08/04/527230804.db2.gz	OAALSRANXFRHSV-ZVHZXABRSA-N	-1	0	375.424	4.791	40	30		GJEBRM
C=C[C@H](C)N1C(=O)S/C(=C\c2ccc(-c3ccc(C(=O)[O-])cc3C)o2)C1=O	ZINC000408960609	527553543	/nfs/dbraw/zinc/55/35/43/527553543.db2.gz	HEWQDJURUKEWQM-NJPLLEPOSA-N	-1	0	383.425	4.564	40	30		GJEBRM
CCCCCCCCCCCCS(=O)(=O)[N-]c1cc(N)ccc1[N+](=O)[O-]	ZINC000100959385	528125371	/nfs/dbraw/zinc/12/53/71/528125371.db2.gz	HOMJOSJDXQKOOQ-UHFFFAOYSA-N	-1	0	385.530	4.840	40	30		GJEBRM
CCN(CC)c1ccc(/N=C/c2cc(Br)cc([N+](=O)[O-])c2[O-])cc1	ZINC000409101143	528293119	/nfs/dbraw/zinc/29/31/19/528293119.db2.gz	AAXHPRLPEJIDLT-YBFXNURJSA-N	-1	0	392.253	4.660	40	30		GJEBRM
Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1N=Nc1cccc(C(F)(F)F)c1	ZINC000104192077	570298926	/nfs/dbraw/zinc/29/89/26/570298926.db2.gz	ARZWFGBRXXXGPD-HAHDFKILSA-N	-1	0	380.757	4.549	40	30		GJEBRM
C=C1C[C@@H](O)[C@H](/C=C/[C@H](O)C(C)(C)CCCC)[C@H]1C/C=C\CCCC(=O)[O-]	ZINC000027640095	570308394	/nfs/dbraw/zinc/30/83/94/570308394.db2.gz	WMLGLMGSFIXSGO-NIMHKSIDSA-N	-1	0	378.553	4.874	40	30	in-vitro	GJEBRM
CCC(=O)Nc1cccc(/N=C/c2cc(Br)cc(Cl)c2[O-])c1	ZINC000005500994	570443145	/nfs/dbraw/zinc/44/31/45/570443145.db2.gz	MVUPYMPHLQNZBA-DJKKODMXSA-N	-1	0	381.657	4.907	40	30		GJEBRM
CCCCCCCCCCCCn1c2ccccc2nc2c(=O)[n-]c(=O)nc1-2	ZINC000001582354	570503527	/nfs/dbraw/zinc/50/35/27/570503527.db2.gz	DYOODHYGYGNQRY-UHFFFAOYSA-N	-1	0	382.508	4.506	40	30		GJEBRM
Cc1ccc(C(=O)[O-])cc1/N=C/c1cccn1-c1ccc(Br)cc1	ZINC000059302013	570655090	/nfs/dbraw/zinc/65/50/90/570655090.db2.gz	INMYBMLVTDAWFX-CIAFOILYSA-N	-1	0	383.245	4.997	40	30		GJEBRM
O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc(-c3nnc(-c4ccccc4)o3)cc2)c1	ZINC000408718008	231104889	/nfs/dbraw/zinc/10/48/89/231104889.db2.gz	BCIJPJZBOJPRRG-LPYMAVHISA-N	-1	0	386.367	4.768	40	30		GJEBRM
Cc1cc(/C=N/c2ccc3c(c2)OCO3)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1	ZINC000408914756	231130305	/nfs/dbraw/zinc/13/03/05/231130305.db2.gz	YUYMMHOXIYGOHV-AUEPDCJTSA-N	-1	0	396.830	4.925	40	30		GJEBRM
Cc1c(C(=O)[O-])cccc1-c1ccc(CN=Nc2ccc(C(F)(F)F)cn2)o1	ZINC000409089668	231157852	/nfs/dbraw/zinc/15/78/52/231157852.db2.gz	OPMLNAXOBRTYIP-YSURURNPSA-N	-1	0	389.333	4.813	40	30		GJEBRM
COc1cc(/C=N/c2ccc(F)cc2F)ccc1OCc1ccc(C(=O)[O-])o1	ZINC000409385930	231199833	/nfs/dbraw/zinc/19/98/33/231199833.db2.gz	OOMUPWNIVGTDCD-AUEPDCJTSA-N	-1	0	387.338	4.594	40	30		GJEBRM
COc1cccc(/C=N/c2ccc(C#N)cc2)c1OCc1ccc(C(=O)[O-])cc1	ZINC000409185434	533390179	/nfs/dbraw/zinc/39/01/79/533390179.db2.gz	YXCKPQDSCYKFSN-AFUMVMLFSA-N	-1	0	386.407	4.595	40	30		GJEBRM
COc1cccc(/N=C/c2cccc(OC)c2OCc2ccc(C(=O)[O-])cc2)c1	ZINC000409186942	533391485	/nfs/dbraw/zinc/39/14/85/533391485.db2.gz	JWQQBEYEMGCIHN-ZVHZXABRSA-N	-1	0	391.423	4.732	40	30		GJEBRM
C=CCc1cc(/C=N\c2ccc(Cl)cc2Cl)cc(OC)c1OCC(=O)[O-]	ZINC000408858550	527231080	/nfs/dbraw/zinc/23/10/80/527231080.db2.gz	TUPXCUDLXFEDSM-YVNNLAQVSA-N	-1	0	394.254	4.945	40	30		GJEBRM
O=c1oc2ccccc2c([O-])c1[C@H](C/C(=N/O)c1ccccc1)c1ccccc1	ZINC000104168440	570298651	/nfs/dbraw/zinc/29/86/51/570298651.db2.gz	JVLKJJUUXZSGTK-XZSXMJNUSA-N	-1	0	385.419	4.899	40	30		GJEBRM
O=[N+]([O-])c1ccc([O-])c(/N=C/c2cccn2-c2ccc(Br)cc2)c1	ZINC000059301871	570655156	/nfs/dbraw/zinc/65/51/56/570655156.db2.gz	BJXFQTRNSDGGQL-YBFXNURJSA-N	-1	0	386.205	4.604	40	30		GJEBRM
Cc1cc(/C=N/c2ccc(C(=O)[O-])cc2C)c(C)n1-c1cccc([N+](=O)[O-])c1	ZINC000408775747	570682734	/nfs/dbraw/zinc/68/27/34/570682734.db2.gz	RTNAKKXUMBIPLV-WSDLNYQXSA-N	-1	0	377.400	4.760	40	30		GJEBRM
Cc1cc(/C=N\c2ccc3c(c2)OCO3)c(C)n1-c1ccc(C(=O)[O-])c(Cl)c1	ZINC000408818904	231118891	/nfs/dbraw/zinc/11/88/91/231118891.db2.gz	RBFTTWPVCRVNKT-RMORIDSASA-N	-1	0	396.830	4.925	40	30		GJEBRM
Cc1cc(/N=C/c2cccn2-c2cccc(C(=O)[O-])c2)ccc1Br	ZINC000409101565	231160939	/nfs/dbraw/zinc/16/09/39/231160939.db2.gz	YINABKABOMUYHI-CIAFOILYSA-N	-1	0	383.245	4.997	40	30		GJEBRM
[O-]c1c(Br)cc(Cl)cc1C=NNc1ccc(C(F)(F)F)cn1	ZINC000409109188	231162729	/nfs/dbraw/zinc/16/27/29/231162729.db2.gz	ZHMVLAWAYCZBGB-DENHBWNVSA-N	-1	0	394.578	4.668	40	30		GJEBRM
COC(=O)c1ccc(-n2c(C)cc(/C=N/c3ccc(C(=O)[O-])cc3)c2C)c(C)c1	ZINC000408911996	533951238	/nfs/dbraw/zinc/95/12/38/533951238.db2.gz	PIMYIYJBZXCUFE-ZMOGYAJESA-N	-1	0	390.439	4.638	40	30		GJEBRM
Cc1ccc(/N=C/c2ccc(OCC(=O)[O-])c(Br)c2)cc1Cl	ZINC000409200555	534251972	/nfs/dbraw/zinc/25/19/72/534251972.db2.gz	IERPSLDPYQGEAA-UFWORHAWSA-N	-1	0	382.641	4.625	40	30		GJEBRM
CCCCN1C(=O)/C(=C\c2ccc(C(=O)[O-])cc2)S/C1=N/c1ccccc1	ZINC000096610606	520556046	/nfs/dbraw/zinc/55/60/46/520556046.db2.gz	KKKKIVASUWCYSU-ULYVCNGISA-N	-1	0	380.469	4.789	40	30		GJEBRM
Cc1oc(/N=C/c2cc(Br)cc(Br)c2[O-])c(C#N)c1C	ZINC000409084873	534536657	/nfs/dbraw/zinc/53/66/57/534536657.db2.gz	NFQASMWUSQLICH-NGYBGAFCSA-N	-1	0	398.054	4.749	40	30		GJEBRM
CCN1C(=O)/C(=C\C=C\c2ccccc2)S/C1=N\c1ccc(C(=O)[O-])cc1	ZINC000035656950	570540915	/nfs/dbraw/zinc/54/09/15/570540915.db2.gz	DBEUFNFQEZOEMA-OLDUXTPLSA-N	-1	0	378.453	4.565	40	30		GJEBRM
O=C([O-])c1ccc(C/N=C/c2cccn2-c2ccc(Br)cc2)cc1	ZINC000059302962	570655167	/nfs/dbraw/zinc/65/51/67/570655167.db2.gz	FMTVKPYUTBYJIG-FYJGNVAPSA-N	-1	0	383.245	4.557	40	30		GJEBRM
O=c1oc(=S)[n-]nc1-c1ccccc1N=Cc1ccc(Cl)c(Cl)c1	ZINC000054363831	570741965	/nfs/dbraw/zinc/74/19/65/570741965.db2.gz	GMRJXGFUXACUPI-UFWORHAWSA-N	-1	0	378.240	4.817	40	30		GJEBRM
C#C[C@]1(O)CC[C@H]2[C@@H]3CC=C4C=C(C(C)(C)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118915178	570992718	/nfs/dbraw/zinc/99/27/18/570992718.db2.gz	NFVZMTPMHRVCTP-MWGRHRFLSA-N	-1	0	382.544	4.961	40	30		GJEBRM
O=C([O-])c1ccc(COc2ccccc2/C=N\c2cccc([N+](=O)[O-])c2)cc1	ZINC000408852976	231121326	/nfs/dbraw/zinc/12/13/26/231121326.db2.gz	XWUUUKDCRISVGH-XKZIYDEJSA-N	-1	0	376.368	4.623	40	30		GJEBRM
COc1ccccc1/N=C/c1ccc(OCc2cccc(C(=O)[O-])c2)c(OC)c1	ZINC000408849110	231121606	/nfs/dbraw/zinc/12/16/06/231121606.db2.gz	USPVAXWWAGRSSU-ZVHZXABRSA-N	-1	0	391.423	4.732	40	30		GJEBRM
O=C1CCCC2=C1C(c1cc(Cl)cc(Cl)c1[O-])C1=C(CCCC1=O)O2	ZINC000409036164	231149105	/nfs/dbraw/zinc/14/91/05/231149105.db2.gz	ABOWDSFUQCLCIP-UHFFFAOYSA-N	-1	0	379.239	4.827	40	30		GJEBRM
COc1ccc(/N=C\c2cccc(OC)c2OCc2ccc(C(=O)[O-])cc2)cc1	ZINC000409189951	533251548	/nfs/dbraw/zinc/25/15/48/533251548.db2.gz	OEWKOVKKYSHOFY-OYKKKHCWSA-N	-1	0	391.423	4.732	40	30		GJEBRM
COc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)c([O-])c(Cl)c3)S2)cc1	ZINC000408963614	534025259	/nfs/dbraw/zinc/02/52/59/534025259.db2.gz	CUEBJAPDDZDKNM-RIYZIHGNSA-N	-1	0	395.267	4.599	40	30		GJEBRM
Cc1ccc(/N=C2\S/C(=C/c3ccc([O-])c([N+](=O)[O-])c3)C(=O)N2C(C)C)cc1	ZINC000408915719	534252100	/nfs/dbraw/zinc/25/21/00/534252100.db2.gz	QUCGISJADPWDKM-QFAYSNGYSA-N	-1	0	397.456	4.621	40	30		GJEBRM
COC(=O)c1cccc(/N=C\c2ccccc2OCc2ccc(C(=O)[O-])cc2)c1	ZINC000408960060	534253140	/nfs/dbraw/zinc/25/31/40/534253140.db2.gz	IVPRRSMOQXYICC-OYKKKHCWSA-N	-1	0	389.407	4.501	40	30		GJEBRM
Cc1[n-]n(-c2nc(-c3ccccc3)cs2)c(=O)c1N=Nc1cccc(C)c1C	ZINC000100538373	520899037	/nfs/dbraw/zinc/89/90/37/520899037.db2.gz	KCYJGJVFAAFWJA-LYBHJNIJSA-N	-1	0	389.484	4.618	40	30		GJEBRM
C=CCc1cc(/C=N\c2ccc3ccccc3c2)cc(OC)c1OCC(=O)[O-]	ZINC000408854783	527231073	/nfs/dbraw/zinc/23/10/73/527231073.db2.gz	BDYPRCSGEJBYEU-OYKKKHCWSA-N	-1	0	375.424	4.791	40	30		GJEBRM
CCc1nnc(C2=C([O-])C(=Cc3ccc(Cl)cc3Cl)SC2=N)s1	ZINC000136782567	570368330	/nfs/dbraw/zinc/36/83/30/570368330.db2.gz	RJIJOZSUVKSBHG-NXTHYYAMSA-N	-1	0	384.313	4.825	40	30		GJEBRM
Cc1cc(/N=C/c2ccc(OCC(=O)[O-])c(Cl)c2)ccc1Br	ZINC000408859422	231122525	/nfs/dbraw/zinc/12/25/25/231122525.db2.gz	UEXJSUOIQOZSHF-UFWORHAWSA-N	-1	0	382.641	4.625	40	30		GJEBRM
COc1cc(/C=N/c2ccc(F)cc2)ccc1OCc1cccc(C(=O)[O-])c1	ZINC000408858002	231122836	/nfs/dbraw/zinc/12/28/36/231122836.db2.gz	QZAVZZMNLREBFX-ZMOGYAJESA-N	-1	0	379.387	4.862	40	30		GJEBRM
COC(=O)c1ccc(-n2c(C)cc(/C=N/c3cc(C(=O)[O-])ccc3C)c2C)cc1	ZINC000408742124	533952101	/nfs/dbraw/zinc/95/21/01/533952101.db2.gz	NEGGWQZDHYKERV-ZMOGYAJESA-N	-1	0	390.439	4.638	40	30		GJEBRM
COc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)cc(Cl)c3[O-])S2)cc1	ZINC000408960104	534024324	/nfs/dbraw/zinc/02/43/24/534024324.db2.gz	BTOLQTIJLVNIKE-VGOFMYFVSA-N	-1	0	395.267	4.599	40	30		GJEBRM
CCCCCCCCCCCCCC(=O)N[C@H](C(=O)[O-])[C@@H](O)c1ccccc1	ZINC000100550859	519988990	/nfs/dbraw/zinc/98/89/90/519988990.db2.gz	ZXMNHEQMEIEJGC-VXKWHMMOSA-N	-1	0	391.552	4.991	40	30		GJEBRM
COc1ccc(/N=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2[O-])c(OC)c1	ZINC000006145639	523466433	/nfs/dbraw/zinc/46/64/33/523466433.db2.gz	YEQFWWYVZQYINR-OEAKJJBVSA-N	-1	0	392.411	4.659	40	30		GJEBRM
[O-]c1ccc(/N=C/c2ccc(N3CCOCC3)cc2)cc1-c1nc2ccccc2o1	ZINC000016545303	526342340	/nfs/dbraw/zinc/34/23/40/526342340.db2.gz	FNZNXFKCIZHTFH-PCLIKHOPSA-N	-1	0	399.450	4.788	40	30		GJEBRM
N#C[C@@H](C(=N\O)/C(=N\[O-])[C@@H](C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1	ZINC000006512610	570482388	/nfs/dbraw/zinc/48/23/88/570482388.db2.gz	SAYXXJMIMHHQDN-HTEAYFOZSA-N	-1	0	387.226	4.568	40	30		GJEBRM
COc1cc(/C=N/c2ccc(C#N)cc2)ccc1OCc1cccc(C(=O)[O-])c1	ZINC000059302682	570655172	/nfs/dbraw/zinc/65/51/72/570655172.db2.gz	RMLQNKAKXKUBJN-AFUMVMLFSA-N	-1	0	386.407	4.595	40	30		GJEBRM
O=C([O-])c1cc(/C=N/c2c3ccccc3nc3ccccc32)c2c(c1)COCO2	ZINC000005660820	206624273	/nfs/dbraw/zinc/62/42/73/206624273.db2.gz	ZMAFSNMALHMOBB-BHGWPJFGSA-N	-1	0	384.391	4.703	40	30		GJEBRM
COc1ccc(/N=C\c2cc(C)n(-c3ccc(Cl)c(C(=O)[O-])c3)c2C)cn1	ZINC000408954468	533251892	/nfs/dbraw/zinc/25/18/92/533251892.db2.gz	WYYVDVFLAYCUAB-YVNNLAQVSA-N	-1	0	383.835	4.600	40	30		GJEBRM
COc1cc(/C=N/c2ccc(C)c(C)c2)ccc1OCc1ccc(C(=O)[O-])o1	ZINC000409385935	533483444	/nfs/dbraw/zinc/48/34/44/533483444.db2.gz	OQWYWUHJNUGBAC-FSJBWODESA-N	-1	0	379.412	4.933	40	30		GJEBRM
COc1cc(/C=N\c2cc(C)ccc2C)ccc1OCc1ccc(C(=O)[O-])o1	ZINC000409386991	533483983	/nfs/dbraw/zinc/48/39/83/533483983.db2.gz	YEDQDOMZHBTZOC-FMCGGJTJSA-N	-1	0	379.412	4.933	40	30		GJEBRM
CCCCCCCCC[C@H](O)CCC[C@H](O)[C@H](O)CCCCCCC(=O)[O-]	ZINC000100114084	520031924	/nfs/dbraw/zinc/03/19/24/520031924.db2.gz	JHAAEJPYWGVVFN-HBMCJLEFSA-N	-1	0	388.589	4.805	40	30		GJEBRM
COc1ccc(-c2nc3cc(/N=C/c4cc([N+](=O)[O-])ccc4[O-])ccc3o2)cc1	ZINC000005004556	570423301	/nfs/dbraw/zinc/42/33/01/570423301.db2.gz	XAPAGMXWSVXITM-WSDLNYQXSA-N	-1	0	389.367	4.868	40	30		GJEBRM
C=CCOc1ccc(Cl)cc1C=C1C(=O)[N-]C(=O)N(c2cccc(C)c2)C1=O	ZINC000083327752	570462645	/nfs/dbraw/zinc/46/26/45/570462645.db2.gz	LJGICQSTWJOHNK-SFQUDFHCSA-N	-1	0	396.830	4.720	40	30		GJEBRM
O=S(=O)([N-]c1ccccn1)c1ccc(/N=C/c2cccc3ccccc23)cc1	ZINC000004454611	570992016	/nfs/dbraw/zinc/99/20/16/570992016.db2.gz	NJSCROQYPGAQRQ-LFVJCYFKSA-N	-1	0	387.464	4.786	40	30		GJEBRM
Cc1cc(/C=N\OCc2ccccc2)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1	ZINC000408954473	231135029	/nfs/dbraw/zinc/13/50/29/231135029.db2.gz	XANJAYYHEDAMDX-FMCGGJTJSA-N	-1	0	382.847	4.996	40	30		GJEBRM
CC1=Nc2ccccc2[N-]C(=NC(=O)CN2CCCCC2)[C@@H]1c1ccc(F)cc1	ZINC000014607993	221313330	/nfs/dbraw/zinc/31/33/30/221313330.db2.gz	DOJJJYCEVKABKU-QFIPXVFZSA-N	-1	0	392.478	4.538	40	30		GJEBRM
COC(=O)c1ccc(-n2c(C)cc(/C=N/c3cccc(C(=O)[O-])c3C)c2C)cc1	ZINC000408742097	533951270	/nfs/dbraw/zinc/95/12/70/533951270.db2.gz	MYFVZIXWKLAIGL-ZMOGYAJESA-N	-1	0	390.439	4.638	40	30		GJEBRM
CCC(N=Nc1nc(-c2ccccc2)c(CC(=O)[O-])s1)c1ccc(C)cc1	ZINC000006782390	520178915	/nfs/dbraw/zinc/17/89/15/520178915.db2.gz	ASVAJTZOGQWQNY-QJOMJCCJSA-N	-1	0	379.485	4.972	40	30		GJEBRM
O=C([O-])c1cc(/N=C\c2cc(Br)c(N3CCCC3)o2)ccc1Cl	ZINC000408819809	534541978	/nfs/dbraw/zinc/54/19/78/534541978.db2.gz	RXQATSHMJFMUQF-OCKHKDLRSA-N	-1	0	397.656	4.745	40	30		GJEBRM
C=CCN1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)C1=O	ZINC000409121871	526407799	/nfs/dbraw/zinc/40/77/99/526407799.db2.gz	YRLSNIKVHGALGL-DHDCSXOGSA-N	-1	0	389.816	4.521	40	30		GJEBRM
CC(C)(C)[C@H]1CCc2c(C#N)c(/N=C\c3ccccc3OCC(=O)[O-])sc2C1	ZINC000409213591	526734989	/nfs/dbraw/zinc/73/49/89/526734989.db2.gz	SHKIZSXIUFPJON-AHLOAVPJSA-N	-1	0	396.512	4.985	40	30		GJEBRM
N#C[C@@H](C(=N/O)/C(=N\[O-])[C@@H](C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1	ZINC000008653134	570536394	/nfs/dbraw/zinc/53/63/94/570536394.db2.gz	SAYXXJMIMHHQDN-BMDLJMCGSA-N	-1	0	387.226	4.568	40	30		GJEBRM
CC(C)c1ccc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1	ZINC000100936721	570712113	/nfs/dbraw/zinc/71/21/13/570712113.db2.gz	RDUCHSREGMKCCF-NOQVSKCTSA-N	-1	0	380.469	4.742	40	30		GJEBRM
COc1cccc(C=Nn2c(=S)[n-]nc2-c2ccc(C(C)(C)C)cc2)c1OC	ZINC000254384663	570736063	/nfs/dbraw/zinc/73/60/63/570736063.db2.gz	DDCMCTTWNIMUCV-UHFFFAOYSA-N	-1	0	396.516	4.805	40	30		GJEBRM
CCC(=O)NC(=S)Nc1ccc(/N=C/c2cc(Cl)cc(Cl)c2[O-])cc1	ZINC000006386250	570743702	/nfs/dbraw/zinc/74/37/02/570743702.db2.gz	MGVRJOWRGIFZDX-AWQFTUOYSA-N	-1	0	396.299	4.673	40	30		GJEBRM
CC(C)c1ccc(/C=N/c2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)cc1	ZINC000020060644	570940852	/nfs/dbraw/zinc/94/08/52/570940852.db2.gz	HRJWPPQOSSRTMX-OEAKJJBVSA-N	-1	0	379.485	4.756	40	30		GJEBRM
Cc1ccc(/N=C\c2cccn2-c2cccc(C(=O)[O-])c2)c(Br)c1	ZINC000409099260	231159788	/nfs/dbraw/zinc/15/97/88/231159788.db2.gz	KOISJRCVWGVRQF-MTJSOVHGSA-N	-1	0	383.245	4.997	40	30		GJEBRM
CN(C)c1ccc(/N=C\c2cn(Cc3ccc(C(=O)[O-])o3)c3ccccc23)cc1	ZINC000408543714	529775094	/nfs/dbraw/zinc/77/50/94/529775094.db2.gz	SIONEYVLPZPGMQ-CFRMEGHHSA-N	-1	0	387.439	4.797	40	30		GJEBRM
COc1ccc(/N=C\c2cc(C)n(-c3ccc(C(=O)[O-])c(Cl)c3)c2C)cn1	ZINC000408814553	533251712	/nfs/dbraw/zinc/25/17/12/533251712.db2.gz	HHZMYTHJZCNVSI-YVNNLAQVSA-N	-1	0	383.835	4.600	40	30		GJEBRM
COC(=O)c1ccc(C)c(/N=C/c2ccc(-c3ccc(C(=O)[O-])cc3C)o2)c1	ZINC000408960416	534051375	/nfs/dbraw/zinc/05/13/75/534051375.db2.gz	FQHXOSGERIXSTD-FSJBWODESA-N	-1	0	377.396	4.799	40	30		GJEBRM
Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1cccc(C(=O)[O-])c1C	ZINC000408912398	534144959	/nfs/dbraw/zinc/14/49/59/534144959.db2.gz	FRWDZYGUSHVIAT-UHFFFAOYSA-N	-1	0	385.419	4.563	40	30		GJEBRM
Cc1ccc(/N=C2\S/C(=C/c3ccc(C(=O)[O-])cc3)C(=O)N2CC(C)C)cc1	ZINC000408908506	534252107	/nfs/dbraw/zinc/25/21/07/534252107.db2.gz	FKIHGECFBNHQGH-FFXWWKDOSA-N	-1	0	394.496	4.953	40	30		GJEBRM
CC(C)(C)[C@H]1CCc2c(C#N)c(/N=C/c3cccc(OCC(=O)[O-])c3)sc2C1	ZINC000409081043	526734512	/nfs/dbraw/zinc/73/45/12/526734512.db2.gz	JIZGDNUVLWIHNM-ZWGXDWAISA-N	-1	0	396.512	4.985	40	30		GJEBRM
O=C([O-])c1cc(-c2ccc(C=C3C(=O)c4ccccc4C3=O)o2)ccc1Cl	ZINC000005648195	570449894	/nfs/dbraw/zinc/44/98/94/570449894.db2.gz	TXRGRQDYAYQVQI-UHFFFAOYSA-N	-1	0	378.767	4.761	40	30		GJEBRM
Cc1c(/N=C/c2cc(Br)c(Br)o2)cccc1C(=O)[O-]	ZINC000408951784	231135254	/nfs/dbraw/zinc/13/52/54/231135254.db2.gz	KCVCZUXSVRZRAA-OMCISZLKSA-N	-1	0	387.027	4.562	40	30		GJEBRM
CCc1ccc(/N=C/c2ccc(OCc3ccc(C(=O)[O-])o3)c(OC)c2)cc1	ZINC000409386675	529589928	/nfs/dbraw/zinc/58/99/28/529589928.db2.gz	WNAIDEPSHQCZBF-YDZHTSKRSA-N	-1	0	379.412	4.878	40	30		GJEBRM
COc1cccc(/N=C/c2ccc(OCc3ccc(C(=O)[O-])cc3)c(OC)c2)c1	ZINC000408964125	533390835	/nfs/dbraw/zinc/39/08/35/533390835.db2.gz	BUJPTHNNQNAAAO-ZVHZXABRSA-N	-1	0	391.423	4.732	40	30		GJEBRM
COc1cc(C=Nc2ccc3[nH]c(-c4ccccc4)nc3c2)cc([N+](=O)[O-])c1[O-]	ZINC000059843795	522001238	/nfs/dbraw/zinc/00/12/38/522001238.db2.gz	CXPSMLJOENIAJS-WSDLNYQXSA-N	-1	0	388.383	4.603	40	30		GJEBRM
COc1ccc(/N=C(\C)c2c([O-])c3ccccc3n(-c3ccccc3)c2=O)cc1	ZINC000100643571	523463674	/nfs/dbraw/zinc/46/36/74/523463674.db2.gz	AYDIXHLHPPMCQJ-PCLIKHOPSA-N	-1	0	384.435	4.846	40	30		GJEBRM
CCCCCCCCCCS(=O)(=O)c1nc(N=Nc2ccc(O)cc2)n[n-]1	ZINC000103764375	528126739	/nfs/dbraw/zinc/12/67/39/528126739.db2.gz	NUTWNGUBNYWXHE-QZQOTICOSA-N	-1	0	393.513	4.840	40	30		GJEBRM
CCCN(CCC)c1ccc(C=[NH+][N-]c2nnc3c4ccccc4nc-3[n-]2)cc1	ZINC000006078061	570465686	/nfs/dbraw/zinc/46/56/86/570465686.db2.gz	MWUGUVCXNPJFDN-HZHRSRAPSA-N	-1	0	387.491	4.579	40	30		GJEBRM
Cc1cc(C=C2SC(=N)C(c3nccs3)=C2[O-])c(C)n1-c1ccccc1	ZINC000033538137	570645556	/nfs/dbraw/zinc/64/55/56/570645556.db2.gz	FQTULIKWFAPTHX-OXYLHNFMSA-N	-1	0	379.510	4.969	40	30		GJEBRM
N#Cc1c2[nH]c(=O)cc([O-])c2sc1SCc1ccc(Cl)c(Cl)c1	ZINC000004945398	570646113	/nfs/dbraw/zinc/64/61/13/570646113.db2.gz	ORQBPCHHOODGTO-UHFFFAOYSA-N	-1	0	383.281	4.766	40	30		GJEBRM
O=C([O-])COc1ccc(/C=N/N(c2ccccc2)c2ccccc2)cc1Cl	ZINC000059678774	570660917	/nfs/dbraw/zinc/66/09/17/570660917.db2.gz	IJOVVKJXYXCOFJ-OEAKJJBVSA-N	-1	0	380.831	4.976	40	30		GJEBRM
O=C([O-])c1ccc(-c2ccc(C=NN=c3[nH]c4ccccc4[nH]3)o2)cc1Cl	ZINC000409037300	231149292	/nfs/dbraw/zinc/14/92/92/231149292.db2.gz	MSSFGJUPXHFVPE-UFFVCSGVSA-N	-1	0	380.791	4.621	40	30		GJEBRM
Cc1sc([N-]S(=O)(=O)c2cccc3cccc(Cl)c32)c(C#N)c1C	ZINC000409110459	231163532	/nfs/dbraw/zinc/16/35/32/231163532.db2.gz	CFPJEFSPQWTFQX-UHFFFAOYSA-N	-1	0	376.890	4.844	40	30		GJEBRM
CN1C2=C(C(=O)CCC2)C(c2cc(Cl)cc(Cl)c2[O-])C2=C1CCCC2=O	ZINC000409044737	530046678	/nfs/dbraw/zinc/04/66/78/530046678.db2.gz	OWXYYWSWUZHUPQ-UHFFFAOYSA-N	-1	0	392.282	4.742	40	30		GJEBRM
COc1cccc(/C=N\c2ccccc2F)c1OCc1ccc(C(=O)[O-])cc1	ZINC000409187433	533390846	/nfs/dbraw/zinc/39/08/46/533390846.db2.gz	QHLVZLFBKBTSCV-CFRMEGHHSA-N	-1	0	379.387	4.862	40	30		GJEBRM
COc1cc(/C=N\c2ccccc2F)ccc1OCc1cccc(C(=O)[O-])c1	ZINC000408806177	533485010	/nfs/dbraw/zinc/48/50/10/533485010.db2.gz	ACQLDWKHPIQJPU-CFRMEGHHSA-N	-1	0	379.387	4.862	40	30		GJEBRM
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000034202695	518219471	/nfs/dbraw/zinc/21/94/71/518219471.db2.gz	PPELYUTTZHLIAZ-HZZOJEDPSA-N	-1	0	387.520	4.612	40	30		GJEBRM
CCOc1ccc(-n2c(C)cc(/C=N/c3cc([N+](=O)[O-])ccc3[O-])c2C)cc1	ZINC000409187936	528359199	/nfs/dbraw/zinc/35/91/99/528359199.db2.gz	VUPPRUPGTCMZSK-LPYMAVHISA-N	-1	0	379.416	4.857	40	30		GJEBRM
CCN1C(=O)/C(=C\c2ccc([O-])c([N+](=O)[O-])c2)S/C1=N\c1c(C)cccc1C	ZINC000408915382	528944541	/nfs/dbraw/zinc/94/45/41/528944541.db2.gz	ZYIOFOWWYIGLMS-OUYOUGTCSA-N	-1	0	397.456	4.541	40	30		GJEBRM
COc1ccc(Br)cc1C=Nn1c(=S)[n-]nc1C1CCCCC1	ZINC000002339394	570283199	/nfs/dbraw/zinc/28/31/99/570283199.db2.gz	NHSPBIKJFCKUIC-ZDLGFXPLSA-N	-1	0	395.326	4.642	40	30		GJEBRM
O=C(C=C([O-])c1ccc(Br)cc1)C(F)(F)C(F)(F)C(F)(F)F	ZINC000004894766	570336689	/nfs/dbraw/zinc/33/66/89/570336689.db2.gz	GNPOCMFJFFHINC-YVMONPNESA-N	-1	0	395.068	4.750	40	30		GJEBRM
C=CCc1cc(/C=N/c2ccc(CCCC)cc2)cc(OC)c1OCC(=O)[O-]	ZINC000059249365	570652562	/nfs/dbraw/zinc/65/25/62/570652562.db2.gz	ODGLPCAGGLJVHM-BUVRLJJBSA-N	-1	0	381.472	4.980	40	30		GJEBRM
Cc1cc(/N=C/c2c3c(cc(Br)c2[O-])oc2c3CCCC2)no1	ZINC000003176330	570955351	/nfs/dbraw/zinc/95/53/51/570955351.db2.gz	GHJIMZWRNPVVPV-UFWORHAWSA-N	-1	0	375.222	4.827	40	30		GJEBRM
O=C([O-])c1ccc(Cn2cc(/C=N\c3cccc([N+](=O)[O-])c3)c3ccccc32)o1	ZINC000408542022	231055429	/nfs/dbraw/zinc/05/54/29/231055429.db2.gz	JDARYOAFOJZAEZ-JJFYIABZSA-N	-1	0	389.367	4.640	40	30		GJEBRM
Cc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)cc(Cl)c3[O-])S2)cc1	ZINC000408966009	231137149	/nfs/dbraw/zinc/13/71/49/231137149.db2.gz	YPRRVXVVZXTKTJ-VGOFMYFVSA-N	-1	0	379.268	4.899	40	30		GJEBRM
Cc1cc(/C=N\c2ccc(N(C)C)cc2)c(C)n1-c1ccc(C(=O)[O-])cc1C	ZINC000408913142	231130598	/nfs/dbraw/zinc/13/05/98/231130598.db2.gz	LEIGKGDLFHWMSX-OYKKKHCWSA-N	-1	0	375.472	4.917	40	30		GJEBRM
Cc1ccc(C(=O)[O-])cc1/N=C\c1cc(Br)c(Br)o1	ZINC000408953991	231134768	/nfs/dbraw/zinc/13/47/68/231134768.db2.gz	RGZPCWLPWJVYEJ-SOFYXZRVSA-N	-1	0	387.027	4.562	40	30		GJEBRM
N#Cc1c2[nH]c(=O)cc([O-])c2sc1SCc1c(Cl)cccc1Cl	ZINC000004945723	220797929	/nfs/dbraw/zinc/79/79/29/220797929.db2.gz	SDUULZYUEFUHSV-UHFFFAOYSA-N	-1	0	383.281	4.766	40	30		GJEBRM
COc1cc(/C=N/Cc2ccccc2)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000408965453	533480697	/nfs/dbraw/zinc/48/06/97/533480697.db2.gz	HOVYNGJJEKUBEV-BUVRLJJBSA-N	-1	0	375.424	4.592	40	30		GJEBRM
CCCCCCCCCCCCCC(=O)N[C@@H](C(=O)[O-])[C@H](O)c1ccccc1	ZINC000100550856	519987635	/nfs/dbraw/zinc/98/76/35/519987635.db2.gz	ZXMNHEQMEIEJGC-FGZHOGPDSA-N	-1	0	391.552	4.991	40	30		GJEBRM
COc1cc(/C=N\OCc2ccccc2)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000034829100	522010276	/nfs/dbraw/zinc/01/02/76/522010276.db2.gz	NZTIBPAAFNQNHN-OYKKKHCWSA-N	-1	0	391.423	4.523	40	30		GJEBRM
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000299888595	527150754	/nfs/dbraw/zinc/15/07/54/527150754.db2.gz	PPELYUTTZHLIAZ-CSPZMSETSA-N	-1	0	387.520	4.612	40	30		GJEBRM
O=C1c2ccc(/C=N/[O-])cc2C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21	ZINC000004265561	570364357	/nfs/dbraw/zinc/36/43/57/570364357.db2.gz	LKLZIHVTXLMWTO-LRNAUUFOSA-N	-1	0	389.021	4.884	40	30		GJEBRM
Cc1cc([N-]C(=S)SCc2ccc3c(c2)OCO3)c([N+](=O)[O-])cc1C	ZINC000006484364	570481584	/nfs/dbraw/zinc/48/15/84/570481584.db2.gz	RFVUSECYNSSSHB-UHFFFAOYSA-N	-1	0	376.459	4.791	40	30		GJEBRM
O=C1N=C(N2N=C(c3ccccc3)C[C@@H]2c2ccc(Cl)cc2)/C(=N/[O-])S1	ZINC000036633779	570566119	/nfs/dbraw/zinc/56/61/19/570566119.db2.gz	UPQOEVSSXPYRDC-XQEBGNCTSA-N	-1	0	384.848	4.544	40	30		GJEBRM
O=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1cc(Cl)c([O-])c(Cl)c1	ZINC000059105860	570649157	/nfs/dbraw/zinc/64/91/57/570649157.db2.gz	KPSZCYYCPHYMQM-NTUHNPAUSA-N	-1	0	383.231	4.730	40	30		GJEBRM
COc1ccc(-c2nc3cc(/N=C/c4cccc([N+](=O)[O-])c4[O-])ccc3o2)cc1	ZINC000005004564	570652723	/nfs/dbraw/zinc/65/27/23/570652723.db2.gz	UBLXKHSNMZWWCM-WSDLNYQXSA-N	-1	0	389.367	4.868	40	30		GJEBRM
Cc1c(/N=C/c2cccn2-c2ccc(Br)cc2)cccc1C(=O)[O-]	ZINC000059302732	570655074	/nfs/dbraw/zinc/65/50/74/570655074.db2.gz	WBGAFYMBMGQQOC-CIAFOILYSA-N	-1	0	383.245	4.997	40	30		GJEBRM
C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C	ZINC000013546994	570851717	/nfs/dbraw/zinc/85/17/17/570851717.db2.gz	KDKHHTADLRSZAE-ZITKWAPYSA-N	-1	0	386.532	4.814	40	30		GJEBRM
Cc1cc(Br)ccc1/N=C\c1ccc(OCC(=O)[O-])c(Cl)c1	ZINC000408847320	231120774	/nfs/dbraw/zinc/12/07/74/231120774.db2.gz	TWTAXBYHERCBPJ-UWVJOHFNSA-N	-1	0	382.641	4.625	40	30		GJEBRM
Cc1ccc(/N=C\c2ccc(OCC(=O)[O-])c(Cl)c2)c(Br)c1	ZINC000408843720	231120850	/nfs/dbraw/zinc/12/08/50/231120850.db2.gz	FUELZLXLSQRBBC-UWVJOHFNSA-N	-1	0	382.641	4.625	40	30		GJEBRM
COc1ccc(/N=C\c2ccc(OCc3cccc(C(=O)[O-])c3)c(OC)c2)cc1	ZINC000408849231	533251009	/nfs/dbraw/zinc/25/10/09/533251009.db2.gz	VUMJAEQSCLDGFZ-OYKKKHCWSA-N	-1	0	391.423	4.732	40	30		GJEBRM
COc1cccc(/C=N/c2ccc(-c3ccccc3)cc2)c1O[C@@H](C)C(=O)[O-]	ZINC000409247584	533389538	/nfs/dbraw/zinc/38/95/38/533389538.db2.gz	ILPGELFBMWGZRX-WTJYETQFSA-N	-1	0	375.424	4.965	40	30		GJEBRM
COc1cccc(/N=C/c2ccc(OCc3cccc(C(=O)[O-])c3)c(OC)c2)c1	ZINC000059248227	533390583	/nfs/dbraw/zinc/39/05/83/533390583.db2.gz	LSKYXQSOSOKPED-ZVHZXABRSA-N	-1	0	391.423	4.732	40	30		GJEBRM
COc1cc(/C=N\c2ccccc2Cl)ccc1OCc1ccc(C(=O)[O-])o1	ZINC000409385919	533484210	/nfs/dbraw/zinc/48/42/10/533484210.db2.gz	OKUKAMUYIKEJPW-JJFYIABZSA-N	-1	0	385.803	4.969	40	30		GJEBRM
COc1ccc(/N=C\c2ccccc2)c([N-]S(=O)(=O)c2ccc(C)cc2)c1	ZINC000104101068	523471559	/nfs/dbraw/zinc/47/15/59/523471559.db2.gz	XNKVFIMTZHMZAK-JCMHNJIXSA-N	-1	0	380.469	4.555	40	30		GJEBRM
COc1ccc(C=Nn2c(=S)[n-]nc2C2CCCCC2)cc1Br	ZINC000002300946	570281558	/nfs/dbraw/zinc/28/15/58/570281558.db2.gz	BUIISBPREAAGCM-ZDLGFXPLSA-N	-1	0	395.326	4.642	40	30		GJEBRM
CCc1nnc(C2=C([O-])C(=Cc3cccc(Cl)c3Cl)SC2=N)s1	ZINC000137383829	570500098	/nfs/dbraw/zinc/50/00/98/570500098.db2.gz	UCPKGIBDIXCKCS-LIWMPSKCSA-N	-1	0	384.313	4.825	40	30		GJEBRM
O=C(/C=C/c1cc(Br)c([O-])c(Br)c1)c1ccccc1	ZINC000084415183	570647186	/nfs/dbraw/zinc/64/71/86/570647186.db2.gz	WWZOZGUCTFZUAM-VOTSOKGWSA-N	-1	0	382.051	4.813	40	30		GJEBRM
C=CCn1c(-c2ccccc2Cl)cs/c1=N\c1ccc(O)c(C(=O)[O-])c1	ZINC000006856501	206230827	/nfs/dbraw/zinc/23/08/27/206230827.db2.gz	KKPDGTBYYUVPQS-VZCXRCSSSA-N	-1	0	386.860	4.692	40	30		GJEBRM
COc1cccc(/C=N/c2ccc(F)cc2)c1OCc1ccc(C(=O)[O-])cc1	ZINC000409186634	533390172	/nfs/dbraw/zinc/39/01/72/533390172.db2.gz	FUEIWLAHSJZBKY-ZMOGYAJESA-N	-1	0	379.387	4.862	40	30		GJEBRM
COc1cccc(/C=N/Cc2ccccc2)c1OCc1ccc(C(=O)[O-])cc1	ZINC000409187116	533390260	/nfs/dbraw/zinc/39/02/60/533390260.db2.gz	MGCRGYDYZDCUSY-BUVRLJJBSA-N	-1	0	375.424	4.592	40	30		GJEBRM
O=C([O-])c1cc(/N=C/c2ccc3c(ccn3Cc3cccc(F)c3)c2)ccc1O	ZINC000409247840	534541278	/nfs/dbraw/zinc/54/12/78/534541278.db2.gz	OHHGPLJCVRSYBV-DHRITJCHSA-N	-1	0	388.398	4.983	40	30		GJEBRM
CCOC(=O)c1cccc(-n2c(C)cc(/C=N/c3cccc(C(=O)[O-])c3)c2C)c1	ZINC000408966266	528246016	/nfs/dbraw/zinc/24/60/16/528246016.db2.gz	KZKCBFLCPHTVMH-ZVHZXABRSA-N	-1	0	390.439	4.720	40	30		GJEBRM
CCOc1cc(C#N)ccc1C([O-])=Cc1cc(Cl)c(Cl)cc1[N+](=O)[O-]	ZINC000098175228	570237839	/nfs/dbraw/zinc/23/78/39/570237839.db2.gz	USMBUTVSASHPPZ-UHFFFAOYSA-N	-1	0	379.199	4.597	40	30		GJEBRM
Cc1cccc(/C=N/c2c(Br)cc([O-])cc2Br)c1O	ZINC000038162484	570346267	/nfs/dbraw/zinc/34/62/67/570346267.db2.gz	NQHUOJSARJJOIH-REZTVBANSA-N	-1	0	385.055	4.682	40	30		GJEBRM
Cc1[n-]n(-c2ccc(C)cc2C)c(=O)c1C=Nc1sc2c(c1C#N)CCCC2	ZINC000100507686	570506147	/nfs/dbraw/zinc/50/61/47/570506147.db2.gz	DOVIPLHGNQPNGK-PDGQHHTCSA-N	-1	0	390.512	4.834	40	30		GJEBRM
O=[N+]([O-])c1cccc(/C=N/c2ccc3oc(-c4ccc(F)cc4)nc3c2)c1[O-]	ZINC000005005925	570652592	/nfs/dbraw/zinc/65/25/92/570652592.db2.gz	YGKOIYORVZVAID-SSDVNMTOSA-N	-1	0	377.331	4.998	40	30		GJEBRM
COc1ccc(/N=C/c2ccccc2)c([N-]S(=O)(=O)c2ccc(C)cc2)c1	ZINC000016921225	570935288	/nfs/dbraw/zinc/93/52/88/570935288.db2.gz	XNKVFIMTZHMZAK-PXLXIMEGSA-N	-1	0	380.469	4.555	40	30		GJEBRM
O=C([O-])c1ccc(/N=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)cc1O	ZINC000408733089	231107370	/nfs/dbraw/zinc/10/73/70/231107370.db2.gz	VXBXAGBGUKSMCE-AWQFTUOYSA-N	-1	0	386.747	4.663	40	30		GJEBRM
Cc1cc(C(=O)[O-])ccc1/N=C/c1cc(Br)c(Br)o1	ZINC000408950019	231134247	/nfs/dbraw/zinc/13/42/47/231134247.db2.gz	DCRDYRFDFXVTAA-OMCISZLKSA-N	-1	0	387.027	4.562	40	30		GJEBRM
COc1cc(C=Nc2ccc(C(C)=O)cc2)ccc1OCc1ccc(C(=O)[O-])o1	ZINC000409385000	533483472	/nfs/dbraw/zinc/48/34/72/533483472.db2.gz	HISSFGPURUGPFU-FSJBWODESA-N	-1	0	393.395	4.519	40	30		GJEBRM
CCCCCCCCC[C@@H](O)CCC[C@@H](O)[C@H](O)CCCCCCC(=O)[O-]	ZINC000100114092	520030285	/nfs/dbraw/zinc/03/02/85/520030285.db2.gz	JHAAEJPYWGVVFN-NJDAHSKKSA-N	-1	0	388.589	4.805	40	30		GJEBRM
CC(C)(C)OC(=O)C(C#N)=C([O-])c1c(Cl)cc(C(F)(F)F)cc1Cl	ZINC000255187193	526516128	/nfs/dbraw/zinc/51/61/28/526516128.db2.gz	BVJMZBGTVDVEOP-MRVPVSSYSA-N	-1	0	382.165	4.676	40	30		GJEBRM
C=CCc1cc(/C=N\c2cccc(Cl)c2Cl)cc(OC)c1OCC(=O)[O-]	ZINC000408857154	527230282	/nfs/dbraw/zinc/23/02/82/527230282.db2.gz	NGHINADCCIZHGI-YVNNLAQVSA-N	-1	0	394.254	4.945	40	30		GJEBRM
C=C[C@@H](C)N1C(=O)S/C(=C\c2ccc(-c3ccc(C(=O)[O-])cc3C)o2)C1=O	ZINC000408960608	527395742	/nfs/dbraw/zinc/39/57/42/527395742.db2.gz	HEWQDJURUKEWQM-HJPCULJESA-N	-1	0	383.425	4.564	40	30		GJEBRM
Cc1cc(C=C2SC(=N)C(c3nccs3)=C2[O-])c(C)n1-c1ccccc1	ZINC000136548371	570497001	/nfs/dbraw/zinc/49/70/01/570497001.db2.gz	FQTULIKWFAPTHX-IZDDVYCDSA-N	-1	0	379.510	4.969	40	30		GJEBRM
COc1ccc(-c2cc(-c3ccccc3)nc(S[C@@H](C)C(=O)[O-])c2C#N)cc1	ZINC000000873358	570679150	/nfs/dbraw/zinc/67/91/50/570679150.db2.gz	DGGYASFKJKXFGZ-AWEZNQCLSA-N	-1	0	390.464	4.861	40	30		GJEBRM