smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN1C(=O)/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)SC1=Nc1ccc(Cl)cc1	ZINC000408963695	530039763	/nfs/dbraw/zinc/03/97/63/530039763.db2.gz	ONLFWJWGNVEQDS-ZMMCEODWSA-N	-1	0	389.820	4.188	40	30		GIEBRM
Cc1[n-]n(-c2ccccc2)c(=O)c1[C@@H](c1ccc(C(F)(F)F)cc1)C(C#N)C#N	ZINC000005416500	204130792	/nfs/dbraw/zinc/13/07/92/204130792.db2.gz	NGELDEVXXJTSEB-OALUTQOASA-N	-1	0	396.372	4.491	40	30		GIEBRM
Cc1oc(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3C(=O)[O-])o2)c(C#N)c1C	ZINC000409091685	534536644	/nfs/dbraw/zinc/53/66/44/534536644.db2.gz	RLKJGBKWTIZLFP-ZVBGSRNCSA-N	-1	0	379.328	4.385	40	30		GIEBRM
Cc1c(C#N)c2nc3ccccc3n2c(=O)c1=CNc1cccc(C=CC(=O)[O-])c1	ZINC000017970258	525534240	/nfs/dbraw/zinc/53/42/40/525534240.db2.gz	LPTYUCOPJWYEMG-BJRNYMFBSA-N	-1	0	396.406	4.222	40	30		GIEBRM
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccccc3C(=O)[O-])c2C)SC1=S	ZINC000408820655	526388234	/nfs/dbraw/zinc/38/82/34/526388234.db2.gz	XTYNNIREZBGBKU-BOPFTXTBSA-N	-1	0	398.509	4.180	40	30		GIEBRM
CC/N=C1\S/C(=C\c2cc(C)n(-c3ccc(C(=O)[O-])cc3)c2C)C(=O)N1CC	ZINC000408854925	528829894	/nfs/dbraw/zinc/82/98/94/528829894.db2.gz	KUUQWCXTYCNRRS-VOSKWGSBSA-N	-1	0	397.500	4.104	40	30		GIEBRM
O=[N+]([O-])c1cc(Br)cc(/C=N/C23CC4CC(CC(C4)C2)C3)c1[O-]	ZINC000038179912	570411798	/nfs/dbraw/zinc/41/17/98/570411798.db2.gz	XHCDUNJDOGZWCW-DJKKODMXSA-N	-1	0	379.254	4.451	40	30		GIEBRM
O=[N+]([O-])c1cc(Br)cc(/C=N/c2ccccc2N2CCCC2)c1[O-]	ZINC000006615553	570484829	/nfs/dbraw/zinc/48/48/29/570484829.db2.gz	ZWISVKQCQDIYBQ-YBFXNURJSA-N	-1	0	390.237	4.414	40	30		GIEBRM
COc1cc(Cl)c(C=C2SC(=N)C(c3nccs3)=C2[O-])cc1OC	ZINC000136431413	570496809	/nfs/dbraw/zinc/49/68/09/570496809.db2.gz	WKWDOIBJOXROHK-GIHWDFNMSA-N	-1	0	380.878	4.232	40	30		GIEBRM
COc1cccc(/C=N/c2ccccc2[N-]S(=O)(=O)c2ccc(C)cc2)c1O	ZINC000016923199	570935162	/nfs/dbraw/zinc/93/51/62/570935162.db2.gz	ZGHZQDIFNXNVEW-HYARGMPZSA-N	-1	0	396.468	4.261	40	30		GIEBRM
C=CCOc1ccc(/C=C2\SC(=S)N([C@@H](CCCC)C(=O)[O-])C2=O)cc1	ZINC000005372140	571043491	/nfs/dbraw/zinc/04/34/91/571043491.db2.gz	AKCMIKIAPLFUMW-JORMNFRLSA-N	-1	0	391.514	4.096	40	30		GIEBRM
COc1cc(-c2c(C#N)c(N)ncc2-c2ccccc2)cc(Br)c1O	ZINC000408976253	231140018	/nfs/dbraw/zinc/14/00/18/231140018.db2.gz	AEPWMVOERLJYGA-UHFFFAOYSA-N	-1	0	396.244	4.177	40	30		GIEBRM
O=C([O-])c1ccccc1-c1ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)o1	ZINC000409040655	231150726	/nfs/dbraw/zinc/15/07/26/231150726.db2.gz	TXDSOZXXCBJZGR-FINSYCMTSA-N	-1	0	398.234	4.359	40	30		GIEBRM
O=C([O-])c1ccc(Cl)c(-c2ccc(CN=Nc3ncccc3[N+](=O)[O-])o2)c1	ZINC000409066933	231154288	/nfs/dbraw/zinc/15/42/88/231154288.db2.gz	DRJLMYCPWRUHAO-AWQFTUOYSA-N	-1	0	386.751	4.047	40	30		GIEBRM
COc1ccc(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])cc1Br	ZINC000006736683	204197243	/nfs/dbraw/zinc/19/72/43/204197243.db2.gz	VCCKIOZUNQWODZ-REZTVBANSA-N	-1	0	385.601	4.476	40	30		GIEBRM
O=C1N/C(=N/c2cccc3ccccc32)S/C1=C/c1cc([N+](=O)[O-])ccc1[O-]	ZINC000006829887	206220187	/nfs/dbraw/zinc/22/01/87/206220187.db2.gz	OXUGXWWTPMVFGM-WOJGMQOQSA-N	-1	0	391.408	4.345	40	30		GIEBRM
COc1cccc(/C=N\c2ccccc2O)c1OCc1ccc(C(=O)[O-])cc1	ZINC000409186476	533391362	/nfs/dbraw/zinc/39/13/62/533391362.db2.gz	CMCYPRZVLGGKPS-QRVIBDJDSA-N	-1	0	377.396	4.429	40	30		GIEBRM
COc1cc(/C=N/c2ccc(Br)cc2)ccc1O[C@H](C)C(=O)[O-]	ZINC000409016175	533483080	/nfs/dbraw/zinc/48/30/80/533483080.db2.gz	UVCIGWPXXJOEGD-VURRPDKYSA-N	-1	0	378.222	4.060	40	30		GIEBRM
CCCCC(=O)Nc1ccc(/N=C/c2cc([N+](=O)[O-])cc(C)c2[O-])cc1OC	ZINC000032115359	519914197	/nfs/dbraw/zinc/91/41/97/519914197.db2.gz	KGQXBCBTQOEZCY-CIAFOILYSA-N	-1	0	385.420	4.497	40	30		GIEBRM
CCOc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(CC)C2=O)cc1	ZINC000409060448	528369974	/nfs/dbraw/zinc/36/99/74/528369974.db2.gz	VFJRYDVHCXERKA-DLTWUOELSA-N	-1	0	396.468	4.407	40	30		GIEBRM
CCN1C(=O)/C(=C\c2ccc(C)c(OC)c2)S/C1=N\c1cccc(C(=O)[O-])c1	ZINC000409055100	528944324	/nfs/dbraw/zinc/94/43/24/528944324.db2.gz	CKEKAVWLGZZZIR-ZIKOHYJISA-N	-1	0	396.468	4.326	40	30		GIEBRM
C=C(C)Cc1c2c3ccnc4c3n(c2ccc1OCC(=O)[O-])c(=O)c1ccccc14	ZINC000019701817	570468289	/nfs/dbraw/zinc/46/82/89/570468289.db2.gz	NWLWTKBTJPTWRO-UHFFFAOYSA-N	-1	0	398.418	4.174	40	30		GIEBRM
Cc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(O[C@@H](C)C(=O)[O-])cc3)S2)c(C)c1	ZINC000059248640	570652667	/nfs/dbraw/zinc/65/26/67/570652667.db2.gz	SCOVLXODMDLQMZ-DZBQEORWSA-N	-1	0	396.468	4.047	40	30		GIEBRM
CN1C(=O)/C(=C/c2coc3ccccc23)S/C1=N/c1ccc(C(=O)[O-])cc1	ZINC000100259268	530039755	/nfs/dbraw/zinc/03/97/55/530039755.db2.gz	SSAMBJACVJDWBS-KQHCDTJNSA-N	-1	0	378.409	4.365	40	30		GIEBRM
CCCCOC(=O)c1ccc(/N=C/c2cc([N+](=O)[O-])cc(OCC)c2[O-])cc1	ZINC000006778492	204204673	/nfs/dbraw/zinc/20/46/73/204204673.db2.gz	QTOHDZDNJDQDDO-FYJGNVAPSA-N	-1	0	386.404	4.407	40	30		GIEBRM
COc1cccc(C=NNc2ccccc2)c1OCc1ccc(C(=O)[O-])cc1	ZINC000409189940	533389952	/nfs/dbraw/zinc/38/99/52/533389952.db2.gz	NYHPROBQXSLARY-OEAKJJBVSA-N	-1	0	376.412	4.418	40	30		GIEBRM
COc1cccc(/C=N/c2ccc(Br)c(C)c2)c1O[C@@H](C)C(=O)[O-]	ZINC000409230690	533390081	/nfs/dbraw/zinc/39/00/81/533390081.db2.gz	FMXJJAWHVMYDJL-QDBSGRMGSA-N	-1	0	392.249	4.369	40	30		GIEBRM
COc1cccc(/C=N\c2ccc(C)cc2Br)c1O[C@H](C)C(=O)[O-]	ZINC000409235125	533390209	/nfs/dbraw/zinc/39/02/09/533390209.db2.gz	ALZHJWJZPHCSBG-SVKBEJCWSA-N	-1	0	392.249	4.369	40	30		GIEBRM
COc1cc(/C=N\c2cccc(O)c2)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000408967057	533484838	/nfs/dbraw/zinc/48/48/38/533484838.db2.gz	PQGLRYLIGXZDQM-QRVIBDJDSA-N	-1	0	377.396	4.429	40	30		GIEBRM
Cc1cc(/C=N/c2cc([N+](=O)[O-])ccc2[O-])c(C)n1-c1cccc([N+](=O)[O-])c1	ZINC000100116540	534016370	/nfs/dbraw/zinc/01/63/70/534016370.db2.gz	HOTBYPSZIZURHD-RGVLZGJSSA-N	-1	0	380.360	4.367	40	30		GIEBRM
CCOc1ccccc1/C=C1/S/C(=N\c2cccc(C(=O)[O-])c2)N(CC)C1=O	ZINC000033309047	521447444	/nfs/dbraw/zinc/44/74/44/521447444.db2.gz	ZAFIEIKXNMZNOF-DLTWUOELSA-N	-1	0	396.468	4.407	40	30		GIEBRM
COc1ccc(/C=C\C(=O)c2c([O-])c(Br)c(OC)cc2OC)cc1	ZINC000017328284	523431696	/nfs/dbraw/zinc/43/16/96/523431696.db2.gz	ATIOPZIMMBXWPT-TWGQIWQCSA-N	-1	0	393.233	4.077	40	30		GIEBRM
COc1ccc(O)c(/C=N/c2ccccc2[N-]S(=O)(=O)c2ccc(C)cc2)c1	ZINC000104099738	524724443	/nfs/dbraw/zinc/72/44/43/524724443.db2.gz	HOZUZQCGQCUPSG-HYARGMPZSA-N	-1	0	396.468	4.261	40	30		GIEBRM
COc1cccc(-c2n[n-]c(=S)n2N=Cc2ccccc2OC(F)F)c1	ZINC000006679416	525717472	/nfs/dbraw/zinc/71/74/72/525717472.db2.gz	FKIJJRNLYRZVTP-KEBDBYFISA-N	-1	0	376.388	4.100	40	30		GIEBRM
C=CCn1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(CC)cc3)C2=O)c2ccccc21	ZINC000408981612	527363229	/nfs/dbraw/zinc/36/32/29/527363229.db2.gz	BZRCCNNKVWQFAN-ZHZULCJRSA-N	-1	0	399.450	4.056	40	30		GIEBRM
CC(C)N1C(=O)/C(=C\c2cccc(OCC(=O)[O-])c2)S/C1=N\c1ccccc1	ZINC000408905452	528968621	/nfs/dbraw/zinc/96/86/21/528968621.db2.gz	AJKHOQIRAVTRBM-WBCKRXDOSA-N	-1	0	396.468	4.162	40	30		GIEBRM
O=[N+]([O-])c1cc(Br)cc(C=NN=c2[nH]c3ccccc3s2)c1[O-]	ZINC000059514227	570659985	/nfs/dbraw/zinc/65/99/85/570659985.db2.gz	CQRNKGXXVOHBCY-FRKPEAEDSA-N	-1	0	393.222	4.119	40	30		GIEBRM
C/C(=N\[O-])c1sc(Br)c(Br)c1Br	ZINC000096525477	570755845	/nfs/dbraw/zinc/75/58/45/570755845.db2.gz	XLORCBPWSYOERD-WTDSWWLTSA-N	-1	0	377.883	4.234	40	30		GIEBRM
C=CCc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(CC)cc3)C2=O)ccc1O	ZINC000038162072	821094770	/nfs/dbraw/zinc/09/47/70/821094770.db2.gz	PFXPMZMUTXWDDU-AQTBWJFISA-N	-1	0	376.412	4.190	40	30		GIEBRM
Cc1cc(C=NNc2ccc([N+](=O)[O-])cc2)c(C)n1-c1cccc(C(=O)[O-])c1	ZINC000408914524	231130740	/nfs/dbraw/zinc/13/07/40/231130740.db2.gz	YGHOYXHZSVMGLP-MTJSOVHGSA-N	-1	0	378.388	4.147	40	30		GIEBRM
CC[C@@H](C)c1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)cc1	ZINC000408752024	529430054	/nfs/dbraw/zinc/43/00/54/529430054.db2.gz	BGTQBPMODPUHSQ-VTUXOVBNSA-N	-1	0	393.512	4.275	40	30		GIEBRM
COc1cccc(/C=N/c2ccc(Br)cc2)c1O[C@@H](C)C(=O)[O-]	ZINC000409236083	533390284	/nfs/dbraw/zinc/39/02/84/533390284.db2.gz	RRDPRKVYEHXYLD-VSMYLPJWSA-N	-1	0	378.222	4.060	40	30		GIEBRM
COc1cc(/C=N/c2ccc(C)c(C)c2)cc(Br)c1OCC(=O)[O-]	ZINC000409215800	533482782	/nfs/dbraw/zinc/48/27/82/533482782.db2.gz	AZJMPPVQRCYYPR-AWQFTUOYSA-N	-1	0	392.249	4.289	40	30		GIEBRM
COc1cc(/C=N\c2ccc([N+](=O)[O-])cc2)ccc1OCc1ccc(C(=O)[O-])o1	ZINC000409385399	533483876	/nfs/dbraw/zinc/48/38/76/533483876.db2.gz	KTBYRPPWEUFQDI-NHDPSOOVSA-N	-1	0	396.355	4.224	40	30		GIEBRM
COC(=O)c1ccc(-n2c(C)cc(/C=N/c3ccc(O)c(C(=O)[O-])c3)c2C)cc1	ZINC000408741692	533951009	/nfs/dbraw/zinc/95/10/09/533951009.db2.gz	KPWZGTPSJBTCBP-FSJBWODESA-N	-1	0	392.411	4.035	40	30		GIEBRM
C=C(C)[C@]1(c2c(C)[n-]n(-c3ccccc3)c2=O)C(C)=NN(c2ccccc2)C1=O	ZINC000102572683	518646693	/nfs/dbraw/zinc/64/66/93/518646693.db2.gz	MPHZLOIHMMVPQQ-NFBKMPQASA-N	-1	0	386.455	4.011	40	30		GIEBRM
C=CCCC[C@](C)(C(=O)[O-])N(C=O)OCC1c2ccccc2-c2ccccc21	ZINC000095611358	518702339	/nfs/dbraw/zinc/70/23/39/518702339.db2.gz	LISRMFGFPARVTL-HSZRJFAPSA-N	-1	0	379.456	4.389	40	30		GIEBRM
O=C1CCCC(=O)N1c1ccc(/N=C/c2cc(Cl)cc(Cl)c2[O-])cc1	ZINC000103187776	526965979	/nfs/dbraw/zinc/96/59/79/526965979.db2.gz	NFESEAVIUXGIJM-UFFVCSGVSA-N	-1	0	377.227	4.493	40	30		GIEBRM
O=C1c2ccccc2S/C1=C/c1cc(Br)cc([N+](=O)[O-])c1[O-]	ZINC000033339293	527136164	/nfs/dbraw/zinc/13/61/64/527136164.db2.gz	FPHJFSFYBNFBIG-AWNIVKPZSA-N	-1	0	378.203	4.392	40	30		GIEBRM
N=C1SC(=Cc2cc(Br)ccc2O)C([O-])=C1c1nccs1	ZINC000136311764	570495912	/nfs/dbraw/zinc/49/59/12/570495912.db2.gz	WOWLWWZFGIYJBK-MPFDYLAPSA-N	-1	0	381.276	4.029	40	30		GIEBRM
[O-]c1c(Cl)cc(Cl)cc1/C=N\NC(=S)N[C@H]1CCc2ccccc21	ZINC000016919402	570934883	/nfs/dbraw/zinc/93/48/83/570934883.db2.gz	VUSKLHYALKQAMN-CIYLQVQQSA-N	-1	0	380.300	4.185	40	30		GIEBRM
O=[N+]([O-])c1cc(Br)c([O-])c(/C=N/c2ccc(N3CCCC3)cc2)c1	ZINC000003213517	817422678	/nfs/dbraw/zinc/42/26/78/817422678.db2.gz	YPHMMWUIKJUGMQ-YBFXNURJSA-N	-1	0	390.237	4.414	40	30		GIEBRM
O=C1Nc2ccccc2Oc2ccc(/N=C/c3cccc([N+](=O)[O-])c3[O-])cc21	ZINC000038162207	821094646	/nfs/dbraw/zinc/09/46/46/821094646.db2.gz	OVLWBKDKRNNCMQ-SRZZPIQSSA-N	-1	0	375.340	4.409	40	30		GIEBRM
CC(C)(C)[C@@H]1CCc2c(C#N)c(NC(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C(=O)[O-])sc2C1	ZINC000225751567	206072835	/nfs/dbraw/zinc/07/28/35/206072835.db2.gz	NHOLDGJSIDSXOK-YXCOWNBQSA-N	-1	0	398.528	4.232	40	30		GIEBRM
COc1cc(/C=N/c2ccc(C#N)cc2)ccc1OCc1ccc(C(=O)[O-])o1	ZINC000409385443	533482445	/nfs/dbraw/zinc/48/24/45/533482445.db2.gz	LWZWKYHNBIXWOM-FSJBWODESA-N	-1	0	376.368	4.188	40	30		GIEBRM
CC(=O)O[C@@H]1C[C@H]2C(C)(C)CCC[C@]2(C)[C@@H]2C(=O)C(=O)C(C(C)C)=C([O-])[C@@H]12	ZINC000104075143	519757404	/nfs/dbraw/zinc/75/74/04/519757404.db2.gz	GZGFNUROSGAIJU-WOFRMQIFSA-N	-1	0	376.493	4.007	40	30		GIEBRM
Cc1ccc(S(=O)(=O)[N-]c2ccccc2/N=C/c2ccccc2[N+](=O)[O-])cc1	ZINC000018059756	525615560	/nfs/dbraw/zinc/61/55/60/525615560.db2.gz	HOMSXZQIKFFISV-KGENOOAVSA-N	-1	0	395.440	4.455	40	30		GIEBRM
C=CCc1cc(/C=N\c2cc(C)c(C)c([N+](=O)[O-])c2)cc(OC)c1OCC(=O)[O-]	ZINC000408820451	527231239	/nfs/dbraw/zinc/23/12/39/527231239.db2.gz	XUSNEPITBDTBJH-JJFYIABZSA-N	-1	0	398.415	4.163	40	30		GIEBRM
O=C([O-])/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000095681705	527544168	/nfs/dbraw/zinc/54/41/68/527544168.db2.gz	PYWWUCKTKBAQOL-OWOJBTEDSA-N	-1	0	390.095	4.366	40	30		GIEBRM
COC(=O)c1ccc(/N=C/c2cccn2-c2ccc(C(=O)[O-])cc2)cc1Cl	ZINC000408933724	570686751	/nfs/dbraw/zinc/68/67/51/570686751.db2.gz	KJQVSDVUDABOIP-WSDLNYQXSA-N	-1	0	382.803	4.366	40	30		GIEBRM
Cc1cc(CN=Nc2nc(C)cc(C)n2)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1	ZINC000408936036	570686901	/nfs/dbraw/zinc/68/69/01/570686901.db2.gz	FCDDTFDKQHEFSU-YVNNLAQVSA-N	-1	0	397.866	4.299	40	30		GIEBRM
O=C([O-])C(C(=O)/C=C/c1ccc(Br)cc1)=C1SCCCS1	ZINC000062716088	823645049	/nfs/dbraw/zinc/64/50/49/823645049.db2.gz	IVBAOMKYGUFXEM-QPJJXVBHSA-N	-1	0	385.304	4.198	40	30		GIEBRM
Cc1ccc(C(=O)[O-])cc1/N=C/c1cc(Br)c(N2CCCC2)o1	ZINC000059301922	230943806	/nfs/dbraw/zinc/94/38/06/230943806.db2.gz	VLIDQGZNUWLMJS-VXLYETTFSA-N	-1	0	377.238	4.400	40	30		GIEBRM
O=C([O-])c1ccc(COc2cccc(/C=C3\C(=O)ON=C3c3ccccc3)c2)cc1	ZINC000409079231	231155804	/nfs/dbraw/zinc/15/58/04/231155804.db2.gz	KPAZOIVOUPBBQA-KGENOOAVSA-N	-1	0	399.402	4.308	40	30		GIEBRM
O=C([O-])c1ccc(-c2ccc(CN=Nc3ncccc3[N+](=O)[O-])o2)cc1Cl	ZINC000409099188	231160455	/nfs/dbraw/zinc/16/04/55/231160455.db2.gz	SKFVMCPARLUGJJ-AWQFTUOYSA-N	-1	0	386.751	4.047	40	30		GIEBRM
CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C(=O)[O-])sc2C1	ZINC000225751598	206071939	/nfs/dbraw/zinc/07/19/39/206071939.db2.gz	NHOLDGJSIDSXOK-VQOQZMAISA-N	-1	0	398.528	4.232	40	30		GIEBRM
C=CCCC[C@@](C)(C(=O)[O-])N(C=O)OCC1c2ccccc2-c2ccccc21	ZINC000095611356	518702359	/nfs/dbraw/zinc/70/23/59/518702359.db2.gz	LISRMFGFPARVTL-QHCPKHFHSA-N	-1	0	379.456	4.389	40	30		GIEBRM
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000036496908	525313295	/nfs/dbraw/zinc/31/32/95/525313295.db2.gz	VUVNLXFEGKNTAK-LBSQEVOPSA-N	-1	0	375.509	4.157	40	30		GIEBRM
CCCN1C2=C(C(=O)CCC2)C(c2ccc([O-])c([N+](=O)[O-])c2)C2=C1CCCC2=O	ZINC000409036686	528175508	/nfs/dbraw/zinc/17/55/08/528175508.db2.gz	LIYZUMHLBRUQRW-UHFFFAOYSA-N	-1	0	396.443	4.124	40	30		GIEBRM
CCOc1ccc(/C=N/c2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)cc1	ZINC000100243443	528374572	/nfs/dbraw/zinc/37/45/72/528374572.db2.gz	SCRODJGEPLVOTK-HYARGMPZSA-N	-1	0	381.457	4.032	40	30		GIEBRM
CCOc1cccc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(CC)C2=O)c1	ZINC000409056103	528626129	/nfs/dbraw/zinc/62/61/29/528626129.db2.gz	GEWGQMSNVWCQLI-WBCKRXDOSA-N	-1	0	396.468	4.407	40	30		GIEBRM
CC/N=C1\S/C(=C\c2cc(C)n(-c3ccccc3C(=O)[O-])c2C)C(=O)N1CC	ZINC000409212950	528830106	/nfs/dbraw/zinc/83/01/06/528830106.db2.gz	SMPXNBMBXYPUHX-VOSKWGSBSA-N	-1	0	397.500	4.104	40	30		GIEBRM
NC(=S)Nc1ccc(/N=C/c2cc(Cl)cc(Br)c2[O-])cc1	ZINC000006276584	570475566	/nfs/dbraw/zinc/47/55/66/570475566.db2.gz	IVPMYGCULZVXQQ-CNHKJKLMSA-N	-1	0	384.686	4.214	40	30		GIEBRM
C=CCc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)ccc1OC	ZINC000059135902	570650306	/nfs/dbraw/zinc/65/03/06/570650306.db2.gz	HBTQKKZUJHSSDI-NTCAYCPXSA-N	-1	0	396.443	4.234	40	30		GIEBRM
O=C([O-])c1ccc(C/N=C/c2cc(Br)c(Br)o2)cc1	ZINC000408950544	231133676	/nfs/dbraw/zinc/13/36/76/231133676.db2.gz	GGZCEPDBUMJGDZ-FRKPEAEDSA-N	-1	0	387.027	4.122	40	30		GIEBRM
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)[O-]	ZINC000004025723	203824698	/nfs/dbraw/zinc/82/46/98/203824698.db2.gz	CJQNBXFUHQZFOE-VYAQIDIUSA-N	-1	0	388.504	4.295	40	30	in-vivo	GIEBRM
COc1ccc(/N=C\c2ccc(OCc3ccc(C(=O)[O-])cc3)c(OC)c2)cn1	ZINC000408967487	533251872	/nfs/dbraw/zinc/25/18/72/533251872.db2.gz	SHNNVEXFSDAVOK-FMCGGJTJSA-N	-1	0	392.411	4.127	40	30		GIEBRM
COc1cccc(/C=N/c2ccc(O)cc2)c1OCc1ccc(C(=O)[O-])cc1	ZINC000409188465	533389557	/nfs/dbraw/zinc/38/95/57/533389557.db2.gz	ZKOQPWQCRGFYGJ-YDZHTSKRSA-N	-1	0	377.396	4.429	40	30		GIEBRM
COc1cccc(/C=N\c2ccc(Br)cc2C)c1O[C@H](C)C(=O)[O-]	ZINC000409239853	533389988	/nfs/dbraw/zinc/38/99/88/533389988.db2.gz	RAYRBVVMFFKJLY-SVKBEJCWSA-N	-1	0	392.249	4.369	40	30		GIEBRM
COc1ccc(Cl)cc1/N=C/c1cc([N+](=O)[O-])cc(Br)c1[O-]	ZINC000409101870	533835765	/nfs/dbraw/zinc/83/57/65/533835765.db2.gz	BULFMLGGYGUVQL-REZTVBANSA-N	-1	0	385.601	4.476	40	30		GIEBRM
Cc1ccc(/N=C\c2cc([N+](=O)[O-])cc(Br)c2[O-])cc1[N+](=O)[O-]	ZINC000409095402	534252140	/nfs/dbraw/zinc/25/21/40/534252140.db2.gz	CINWHBJPTDPEJX-APSNUPSMSA-N	-1	0	380.154	4.030	40	30		GIEBRM
O=C([O-])c1cc(-c2ccc(CN=Nc3ncccc3[N+](=O)[O-])o2)ccc1Cl	ZINC000409104713	534540632	/nfs/dbraw/zinc/54/06/32/534540632.db2.gz	FDWWRGZPRKHGAG-UKWGHVSLSA-N	-1	0	386.751	4.047	40	30		GIEBRM
O=C1C(=O)N(c2nccs2)[C@@H](c2cccc(F)c2)C1=C([O-])c1cccs1	ZINC000085409793	526834075	/nfs/dbraw/zinc/83/40/75/526834075.db2.gz	FVARNEFHRUDIHC-AWEZNQCLSA-N	-1	0	386.429	4.127	40	30		GIEBRM
CC/N=C1\S/C(=C\c2cc(Cl)cc(Br)c2[O-])C(=O)N1CC	ZINC000408853573	528829883	/nfs/dbraw/zinc/82/98/83/528829883.db2.gz	PSPMLOLYOUCTCZ-AJEADFGNSA-N	-1	0	389.702	4.120	40	30		GIEBRM
CCN1C(=O)/C(=C\c2c[nH]c3ccccc23)S/C1=N\c1ccc(C(=O)[O-])cc1	ZINC000409060628	528944461	/nfs/dbraw/zinc/94/44/61/528944461.db2.gz	VOWISDMQNQUKRB-UXTWZOPHSA-N	-1	0	391.452	4.490	40	30		GIEBRM
Cc1[n-]n(-c2ccccc2)c(=O)c1[C@H](c1ccc(C(F)(F)F)cc1)C(C#N)C#N	ZINC000104815662	570303572	/nfs/dbraw/zinc/30/35/72/570303572.db2.gz	NGELDEVXXJTSEB-RTBURBONSA-N	-1	0	396.372	4.491	40	30		GIEBRM
C#CCOc1ccc(/C=C(\Sc2nc3ccccc3o2)C(=O)[O-])cc1OC	ZINC000211510026	570491769	/nfs/dbraw/zinc/49/17/69/570491769.db2.gz	LDFLLJSJBOBVGX-PDGQHHTCSA-N	-1	0	381.409	4.066	40	30		GIEBRM
Cc1ccc(Cl)cc1/N=C1\NC(=O)/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)S1	ZINC000059224274	230942843	/nfs/dbraw/zinc/94/28/43/230942843.db2.gz	LXZSMVCZJURMNJ-CHHVJCJISA-N	-1	0	389.820	4.154	40	30		GIEBRM
O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1cccc2ccccc21	ZINC000408538183	231055387	/nfs/dbraw/zinc/05/53/87/231055387.db2.gz	YYQNADGTHNNWEE-QGZVFWFLSA-N	-1	0	391.814	4.095	40	30		GIEBRM
Cc1ccc(N2C(=O)C(=CNc3ccc(C(C)(C)C)cc3)C(=O)[N-]C2=S)cc1	ZINC000408764192	231112365	/nfs/dbraw/zinc/11/23/65/231112365.db2.gz	QMRVONAINIVMLA-XNQWGTPPSA-N	-1	0	393.512	4.059	40	30		GIEBRM
N#Cc1ccc(-c2ccccc2)nc1SCC(=O)Nc1ccc(C(=O)[O-])cc1	ZINC000005741175	204149880	/nfs/dbraw/zinc/14/98/80/204149880.db2.gz	YPDPXIDLSHIALM-UHFFFAOYSA-N	-1	0	389.436	4.049	40	30		GIEBRM
Cc1nc(N)c(C#N)c(-c2cc(Br)ccc2[O-])c1-c1ccccc1	ZINC000408977018	533594380	/nfs/dbraw/zinc/59/43/80/533594380.db2.gz	CCPOMIFDLKVJNQ-UHFFFAOYSA-N	-1	0	380.245	4.476	40	30		GIEBRM
[O-]c1c(Cl)cc(Br)cc1/C=N/c1ccc(N2CCOCC2)cc1	ZINC000000864799	136193111	/nfs/dbraw/zinc/19/31/11/136193111.db2.gz	MQEGMSPGABXAMS-RGVLZGJSSA-N	-1	0	395.684	4.395	40	30		GIEBRM
CC(C)c1ccc(/C=C\c2c(C#N)c(=O)n(-c3ccccc3)nc2C(=O)[O-])cc1	ZINC000409194248	528056708	/nfs/dbraw/zinc/05/67/08/528056708.db2.gz	IRSHJWUEYHOZMQ-RAXLEYEMSA-N	-1	0	385.423	4.096	40	30		GIEBRM
N#CC(=C([O-])C(=O)NC1C2CC3CC(C2)CC1C3)c1c(Cl)cccc1Cl	ZINC000001613834	570266020	/nfs/dbraw/zinc/26/60/20/570266020.db2.gz	UORPQFNFXXOTQB-INBLFIHXSA-N	-1	0	391.298	4.111	40	30		GIEBRM
CCc1nnc(C2=C([O-])C(=Cc3ccc(N4CCCCC4)o3)SC2=N)s1	ZINC000136583069	570496840	/nfs/dbraw/zinc/49/68/40/570496840.db2.gz	JTTLQUCQNBRYMZ-OPIFLLQFSA-N	-1	0	388.518	4.102	40	30		GIEBRM
CCN1C(=O)/C(=C\c2ccc(N(C)C)cc2)S/C1=N\c1cccc(C(=O)[O-])c1	ZINC000035656753	570541042	/nfs/dbraw/zinc/54/10/42/570541042.db2.gz	YOAARIQFOWCWSR-WBCKRXDOSA-N	-1	0	395.484	4.075	40	30		GIEBRM
O=C([O-])c1ccc(Cl)c(/N=C/c2ccccc2I)c1	ZINC000408550255	231057467	/nfs/dbraw/zinc/05/74/67/231057467.db2.gz	FHBKGQIPDNBDOL-CAOOACKPSA-N	-1	0	385.588	4.393	40	30		GIEBRM
O=C([O-])c1ccc(COc2ccccc2C=NNc2ccc([N+](=O)[O-])cc2)cc1	ZINC000408912362	231129096	/nfs/dbraw/zinc/12/90/96/231129096.db2.gz	QMRXJNCQNNDVSI-XKZIYDEJSA-N	-1	0	391.383	4.318	40	30		GIEBRM
COc1cc(N2CCCC2)c(OC)cc1/C=N\c1ccc(Cl)c(C(=O)[O-])c1	ZINC000409085561	231156773	/nfs/dbraw/zinc/15/67/73/231156773.db2.gz	DJSALXGNABDUGS-UUYOSTAYSA-N	-1	0	388.851	4.406	40	30		GIEBRM
Cc1ccc(NC(=O)COc2ccc(Br)cc2/C=N\[O-])cc1Cl	ZINC000409258285	231188171	/nfs/dbraw/zinc/18/81/71/231188171.db2.gz	SSTMREJQNUTVQW-UWVJOHFNSA-N	-1	0	397.656	4.237	40	30		GIEBRM
C=CCOc1ccccc1/C=C1\SC(=S)N(c2cccc(C(=O)[O-])c2)C1=O	ZINC000005552587	206228881	/nfs/dbraw/zinc/22/88/81/206228881.db2.gz	VLXNLYFOSIENSG-ATVHPVEESA-N	-1	0	397.477	4.355	40	30		GIEBRM
COC(=O)c1cccc(-n2c(C)cc(/C=N/c3ccc(C(=O)[O-])cc3)c2C)c1	ZINC000408912488	534253082	/nfs/dbraw/zinc/25/30/82/534253082.db2.gz	GWXUVPAEJFZKQK-YDZHTSKRSA-N	-1	0	376.412	4.330	40	30		GIEBRM
CC(=O)OCC1=CC(=O)C[C@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC[C@@H](C)CC(=O)[O-]	ZINC000031166353	519755558	/nfs/dbraw/zinc/75/55/58/519755558.db2.gz	OLDFOHABNQZMKB-ZMMCYVGWSA-N	-1	0	378.509	4.398	40	30	biogenic,in-vitro	GIEBRM
O=C([O-])/C=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000100046022	527549689	/nfs/dbraw/zinc/54/96/89/527549689.db2.gz	PYWWUCKTKBAQOL-UPHRSURJSA-N	-1	0	390.095	4.366	40	30		GIEBRM
CCN1C(=O)/C(=C\c2ccc(OC)cc2)S/C1=N\c1ccc(C(=O)[O-])cc1	ZINC000035657221	570542350	/nfs/dbraw/zinc/54/23/50/570542350.db2.gz	WZXNRETYCDXBKM-MSYUKONTSA-N	-1	0	382.441	4.017	40	30		GIEBRM
CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])sc2C1	ZINC000004155222	817506864	/nfs/dbraw/zinc/50/68/64/817506864.db2.gz	QPLLVENXOUMKGH-CFVMTHIKSA-N	-1	0	386.517	4.376	40	30		GIEBRM
Cc1cc(C=NNc2ccc([N+](=O)[O-])cc2)c(C)n1-c1ccc(C(=O)[O-])cc1	ZINC000408909229	231129458	/nfs/dbraw/zinc/12/94/58/231129458.db2.gz	FUDUYDIFLKIRKW-MTJSOVHGSA-N	-1	0	378.388	4.147	40	30		GIEBRM
O=C1[N-]C(=S)N(c2ccccc2)C(=O)C1=CNc1ccc(-c2ccccc2)cc1	ZINC000408741465	231110880	/nfs/dbraw/zinc/11/08/80/231110880.db2.gz	PXGSNZKNXNKCCU-FBTHGLLTSA-N	-1	0	399.475	4.120	40	30		GIEBRM
Cc1ccc(-n2nc(C(=O)[O-])c(/C=C\c3ccc(C(C)C)cc3)c(C#N)c2=O)cc1	ZINC000409193537	231177479	/nfs/dbraw/zinc/17/74/79/231177479.db2.gz	FZWHSWGLZVFBSF-JYRVWZFOSA-N	-1	0	399.450	4.405	40	30		GIEBRM
COc1ccccc1/N=C/c1ccc(OCc2ccc(C(=O)[O-])o2)c(OC)c1	ZINC000409386772	231199877	/nfs/dbraw/zinc/19/98/77/231199877.db2.gz	XMHWDGSKZYRYSA-WSDLNYQXSA-N	-1	0	381.384	4.325	40	30		GIEBRM
CC[C@@H](C)c1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)cc1	ZINC000408752019	529429920	/nfs/dbraw/zinc/42/99/20/529429920.db2.gz	BGTQBPMODPUHSQ-AKKBVVCLSA-N	-1	0	393.512	4.275	40	30		GIEBRM
CC(C)C1=C[C@@]23CC[C@@H]4[C@H](C(=O)[O-])CCC[C@@H]4[C@@H]2C[C@@H]1[C@H]1C(=O)C=CC(=O)[C@H]13	ZINC000033373380	519558912	/nfs/dbraw/zinc/55/89/12/519558912.db2.gz	SEJQNAXGAIWJAW-RRFDIJKJSA-N	-1	0	382.500	4.056	40	30		GIEBRM
O=[N+]([O-])c1ccc(-c2ccc(C=NNc3nnc4c5ccccc5nc-4[n-]3)o2)cc1	ZINC000033940581	527342989	/nfs/dbraw/zinc/34/29/89/527342989.db2.gz	KHPMEKXYQOBSGK-NHDPSOOVSA-N	-1	0	399.370	4.120	40	30		GIEBRM
CCN1C(=O)/C(=C\c2ccc([O-])c([N+](=O)[O-])c2)S/C1=N\c1ccc(C)cc1	ZINC000408907013	528944787	/nfs/dbraw/zinc/94/47/87/528944787.db2.gz	FXXHLWXMWLFWRJ-KRICTJEJSA-N	-1	0	383.429	4.233	40	30		GIEBRM
CC(=O)NC(=S)Nc1ccc(/N=C/c2cc(Cl)cc(Cl)c2[O-])cc1	ZINC000006238371	570473109	/nfs/dbraw/zinc/47/31/09/570473109.db2.gz	KDUWSHUKWBXWEI-UFWORHAWSA-N	-1	0	382.272	4.283	40	30		GIEBRM
COc1ccc(C=C2SC(=N)C(c3nccs3)=C2[O-])cc1Br	ZINC000137372160	570499237	/nfs/dbraw/zinc/49/92/37/570499237.db2.gz	CGFGQQNHCLVLQD-LVUZNEBMSA-N	-1	0	395.303	4.332	40	30		GIEBRM
CCCCc1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)cc1	ZINC000408755827	570545029	/nfs/dbraw/zinc/54/50/29/570545029.db2.gz	NGRLZXDVSCFFKZ-CSMVZQPBSA-N	-1	0	393.512	4.104	40	30		GIEBRM
CCCOc1ccccc1/C=C1/S/C(=N\c2cccc(C(=O)[O-])c2)N(C)C1=O	ZINC000409052135	570696096	/nfs/dbraw/zinc/69/60/96/570696096.db2.gz	GOHOEQBPYZJLDI-DLTWUOELSA-N	-1	0	396.468	4.407	40	30		GIEBRM
Cc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)cc([N+](=O)[O-])c3[O-])S2)cc1	ZINC000408964063	231137109	/nfs/dbraw/zinc/13/71/09/231137109.db2.gz	FOHRHHHOESHAID-VGOFMYFVSA-N	-1	0	389.820	4.154	40	30		GIEBRM
[O-]c1c(Br)cc(Cl)cc1/C=N/c1ccc(N2CCOCC2)cc1	ZINC000100502950	136196061	/nfs/dbraw/zinc/19/60/61/136196061.db2.gz	CPGGDWIBCBJPIR-RGVLZGJSSA-N	-1	0	395.684	4.395	40	30		GIEBRM
C=CCN1C(=O)/C(=C/c2ccc(-c3cc(C(=O)[O-])ccc3C)o2)SC1=S	ZINC000408812979	526389781	/nfs/dbraw/zinc/38/97/81/526389781.db2.gz	CMJXAVZTGWVDEH-YBEGLDIGSA-N	-1	0	385.466	4.340	40	30		GIEBRM
Cc1ccc(N=Cc2ccc(C=Cc3[nH]c(=O)[n-]c(=O)c3[N+](=O)[O-])cc2)cc1	ZINC000005543289	570444766	/nfs/dbraw/zinc/44/47/66/570444766.db2.gz	FINYSLVZLFHIAU-GIDSKACHSA-N	-1	0	376.372	4.025	40	30		GIEBRM
Cc1sc(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])c(C#N)c1-c1ccc(C)cc1	ZINC000035897681	570472740	/nfs/dbraw/zinc/47/27/40/570472740.db2.gz	QGYCFTTWTKCJOW-OHQAAIJDSA-N	-1	0	392.480	4.365	40	30		GIEBRM
C=CCc1cc(C=C2SC(=N)C(c3nccs3)=C2[O-])cc(OCC)c1O	ZINC000136627519	570497387	/nfs/dbraw/zinc/49/73/87/570497387.db2.gz	WWKQIEPCBQXAPF-NNKJPTEXSA-N	-1	0	386.498	4.394	40	30		GIEBRM
CCCCCCCCCCCCC/C=C/[C@H](O)[C@H]([NH3+])COP(=O)([O-])[O-]	ZINC000040164194	570595917	/nfs/dbraw/zinc/59/59/17/570595917.db2.gz	DUYSYHSSBDVJSM-MCXRAWCPSA-N	-1	0	379.478	4.041	40	30	endogenous,in-man	GIEBRM
COC(=O)c1ccccc1C([O-])=C(C(c1ccccc1)c1ccccc1)[N+](=O)[O-]	ZINC000008205790	570765380	/nfs/dbraw/zinc/76/53/80/570765380.db2.gz	LYAMKHPZLQUGHE-OAQYLSRUSA-N	-1	0	389.407	4.133	40	30		GIEBRM
Cc1cc(C=NNc2ccc([N+](=O)[O-])cc2)c(C)n1-c1ccccc1C(=O)[O-]	ZINC000408909166	231129431	/nfs/dbraw/zinc/12/94/31/231129431.db2.gz	FJOJKWUKVHPKHU-MTJSOVHGSA-N	-1	0	378.388	4.147	40	30		GIEBRM
COc1cc(N2CCCC2)c(OC)cc1/C=N/c1cc(C(=O)[O-])ccc1Cl	ZINC000409106727	231161370	/nfs/dbraw/zinc/16/13/70/231161370.db2.gz	TXXDUJAMZBEKIY-WSDLNYQXSA-N	-1	0	388.851	4.406	40	30		GIEBRM
[O-]c1c(Cl)cc(Cl)cc1/C=N/NC(=S)N[C@@H]1CCc2ccccc21	ZINC000001709435	206390763	/nfs/dbraw/zinc/39/07/63/206390763.db2.gz	VUSKLHYALKQAMN-UPWAIKHBSA-N	-1	0	380.300	4.185	40	30		GIEBRM
COc1cc(CC/N=C/c2cc(Cl)cc(Cl)c2[O-])c([N+](=O)[O-])cc1OC	ZINC000017128843	207084498	/nfs/dbraw/zinc/08/44/98/207084498.db2.gz	VJQXOISOAAINCC-AWQFTUOYSA-N	-1	0	399.230	4.286	40	30		GIEBRM
COc1cc(/C=N\c2cccc([N+](=O)[O-])c2)ccc1OCc1ccc(C(=O)[O-])o1	ZINC000409384441	533484895	/nfs/dbraw/zinc/48/48/95/533484895.db2.gz	BXCNVESSSFOMHW-NHDPSOOVSA-N	-1	0	396.355	4.224	40	30		GIEBRM
COC(=O)c1ccc(-n2c(C)cc(/C=N/c3cccc(C(=O)[O-])c3)c2C)cc1	ZINC000408742899	533951027	/nfs/dbraw/zinc/95/10/27/533951027.db2.gz	QLCCFAKXXQYUNQ-YDZHTSKRSA-N	-1	0	376.412	4.330	40	30		GIEBRM
CC(C)C1=C[C@@]23CC[C@H]4[C@H](C(=O)[O-])CCC[C@@H]4[C@@H]2C[C@@H]1[C@H]1C(=O)C=CC(=O)[C@H]13	ZINC000033373379	519559346	/nfs/dbraw/zinc/55/93/46/519559346.db2.gz	SEJQNAXGAIWJAW-YVQYGBABSA-N	-1	0	382.500	4.056	40	30		GIEBRM
CCCN1C(=O)/C(=C\c2cccc(OCC(=O)[O-])c2)S/C1=N\c1ccccc1	ZINC000017167404	521699073	/nfs/dbraw/zinc/69/90/73/521699073.db2.gz	LCLHMDBAPSDZDU-DLTWUOELSA-N	-1	0	396.468	4.164	40	30		GIEBRM
C=CCN1C(=O)S/C(=C\c2ccccc2OCc2ccc(C(=O)[O-])cc2)C1=O	ZINC000408959844	526407673	/nfs/dbraw/zinc/40/76/73/526407673.db2.gz	GULAZQKPEUFXKG-PDGQHHTCSA-N	-1	0	395.436	4.186	40	30		GIEBRM
C=CCc1cc(/C=N/c2ccc3ncccc3c2)cc(OC)c1OCC(=O)[O-]	ZINC000408848648	527230240	/nfs/dbraw/zinc/23/02/40/527230240.db2.gz	ROUKODJUTDHFJQ-ZMOGYAJESA-N	-1	0	376.412	4.186	40	30		GIEBRM
O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl	ZINC000095671233	527551217	/nfs/dbraw/zinc/55/12/17/527551217.db2.gz	WMFYUMIVMKSLSX-UHFFFAOYSA-N	-1	0	380.512	4.079	40	30		GIEBRM
CCN1C(=O)/C(=C\c2ccc(C)c(OC)c2)S/C1=N\c1ccc(C(=O)[O-])cc1	ZINC000409055367	528944376	/nfs/dbraw/zinc/94/43/76/528944376.db2.gz	LAANQZFYHYHZRV-WBCKRXDOSA-N	-1	0	396.468	4.326	40	30		GIEBRM
CC(C)N1C(=O)/C(=C\c2ccc([O-])c([N+](=O)[O-])c2)S/C1=N\c1ccccc1	ZINC000408912229	528968801	/nfs/dbraw/zinc/96/88/01/528968801.db2.gz	PLWPUCVOJUKUAK-KRICTJEJSA-N	-1	0	383.429	4.313	40	30		GIEBRM
O=c1oc2ccccc2c([O-])c1C1=N/C(=N/N=Cc2ccc(Cl)cc2)SC1	ZINC000005760817	570456035	/nfs/dbraw/zinc/45/60/35/570456035.db2.gz	SRJBDQQFADAFDI-HPKKIPIHSA-N	-1	0	397.843	4.078	40	30		GIEBRM
CCCCCCCCCCCCC/C=C/[C@H](O)[C@@H]([NH3+])COP(=O)([O-])[O-]	ZINC000032785912	570513913	/nfs/dbraw/zinc/51/39/13/570513913.db2.gz	DUYSYHSSBDVJSM-DNWQSSKHSA-N	-1	0	379.478	4.041	40	30	endogenous,in-man	GIEBRM
CC/N=C1\S/C(=C/c2cc(Br)cc(Cl)c2[O-])C(=O)N1CC	ZINC000059104808	570649820	/nfs/dbraw/zinc/64/98/20/570649820.db2.gz	WXGBICCACSCDSF-NCZFNZNSSA-N	-1	0	389.702	4.120	40	30		GIEBRM
Cc1ccccc1-c1n[n-]c(=S)n1N=Cc1ccc(N(C)CCC#N)cc1	ZINC000006507816	570669902	/nfs/dbraw/zinc/66/99/02/570669902.db2.gz	VSGASMBHPZSFRU-HYARGMPZSA-N	-1	0	376.489	4.148	40	30		GIEBRM
CCOc1ccccc1/C=C1/S/C(=N\c2ccc(C(=O)[O-])cc2)N(CC)C1=O	ZINC000035657178	821066346	/nfs/dbraw/zinc/06/63/46/821066346.db2.gz	YIUHQYHBPGEFHW-DLTWUOELSA-N	-1	0	396.468	4.407	40	30		GIEBRM
COc1ccc(C=NNc2ccc(C(=O)[O-])cc2)cc1OCc1ccccc1	ZINC000005417493	230841646	/nfs/dbraw/zinc/84/16/46/230841646.db2.gz	SBNLBSZBDKMVJC-OEAKJJBVSA-N	-1	0	376.412	4.418	40	30		GIEBRM
COc1ccc(/N=C/c2cc(Br)cc([N+](=O)[O-])c2[O-])cc1Cl	ZINC000409089460	231157125	/nfs/dbraw/zinc/15/71/25/231157125.db2.gz	NUWKPCVVJYWCNI-REZTVBANSA-N	-1	0	385.601	4.476	40	30		GIEBRM
COc1cc(/C=N\c2ccc(N(C)C)cc2)ccc1OCc1ccc(C(=O)[O-])o1	ZINC000409386999	533484913	/nfs/dbraw/zinc/48/49/13/533484913.db2.gz	YKRARLBGCUGXMK-QRVIBDJDSA-N	-1	0	394.427	4.382	40	30		GIEBRM
Cc1c(/C=C2\SC(=Nc3ccc(C(=O)[O-])cc3)NC2=O)c2ccccc2n1C	ZINC000408810029	533701455	/nfs/dbraw/zinc/70/14/55/533701455.db2.gz	JTEQXEARZOKQAI-WQRHYEAKSA-N	-1	0	391.452	4.077	40	30		GIEBRM
CC(=O)OCC1=CC(=O)C[C@H]2[C@@]1(C)CC[C@@H](C)[C@]2(C)CC[C@@H](C)CC(=O)[O-]	ZINC000035464044	519755622	/nfs/dbraw/zinc/75/56/22/519755622.db2.gz	OLDFOHABNQZMKB-SEDBPEQASA-N	-1	0	378.509	4.398	40	30	biogenic,in-vitro	GIEBRM
COc1ccc(-c2n[n-]c(=S)n2N=Cc2c(O)ccc3ccccc32)cc1	ZINC000055389462	523177720	/nfs/dbraw/zinc/17/77/20/523177720.db2.gz	SRZVXUIGGSFIPX-MTJSOVHGSA-N	-1	0	376.441	4.357	40	30		GIEBRM
C=CCc1cc(C=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1	ZINC000408851364	527235122	/nfs/dbraw/zinc/23/51/22/527235122.db2.gz	BZRQBUSYNASAGW-UHFFFAOYSA-N	-1	0	375.218	4.267	40	30		GIEBRM
C=CCSc1nnc([N-]S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)s1	ZINC000224232502	570383706	/nfs/dbraw/zinc/38/37/06/570383706.db2.gz	FXVFLKFKAAVBSU-UHFFFAOYSA-N	-1	0	396.346	4.065	40	30		GIEBRM
[O-]c1c(Cl)cc(Cl)cc1/C=N/c1ccc(I)cn1	ZINC000005331428	570434248	/nfs/dbraw/zinc/43/42/48/570434248.db2.gz	DHSDDMMGEOQXGX-FZSIALSZSA-N	-1	0	393.011	4.449	40	30		GIEBRM
COc1cc(/C=N/c2ccc(O)cc2)ccc1OCc1cccc(C(=O)[O-])c1	ZINC000059249526	570652604	/nfs/dbraw/zinc/65/26/04/570652604.db2.gz	ZCGPZBDNVHFBLP-YDZHTSKRSA-N	-1	0	377.396	4.429	40	30		GIEBRM
CCCc1nc(SC(=Cc2ccc(-c3ccccc3C#N)o2)C(=O)[O-])n[nH]1	ZINC000213383911	570923897	/nfs/dbraw/zinc/92/38/97/570923897.db2.gz	ZOEQPCLCKCJOPQ-YBEGLDIGSA-N	-1	0	380.429	4.107	40	30		GIEBRM
[O-]c1c(Cl)cc(Cl)cc1/C=N\NC(=S)N[C@@H]1CCc2ccccc21	ZINC000016919397	570934854	/nfs/dbraw/zinc/93/48/54/570934854.db2.gz	VUSKLHYALKQAMN-WJHPISCYSA-N	-1	0	380.300	4.185	40	30		GIEBRM
N=C1SC(=Cc2ccc(O)c(Br)c2)C([O-])=C1c1nccs1	ZINC000137608662	571048704	/nfs/dbraw/zinc/04/87/04/571048704.db2.gz	MPIVTHIJCGLKFG-MPFDYLAPSA-N	-1	0	381.276	4.029	40	30		GIEBRM
O=C([O-])c1ccc(Cn2cc(C=C3C(=O)c4ccccc4C3=O)c3ccccc32)o1	ZINC000408541689	231054778	/nfs/dbraw/zinc/05/47/78/231054778.db2.gz	HGYKKVRSINJWQA-UHFFFAOYSA-N	-1	0	397.386	4.443	40	30		GIEBRM
C=CCOc1ccc(C=C2SC(Nc3ccccc3C(=O)[O-])=NC2=O)cc1	ZINC000005373087	206229257	/nfs/dbraw/zinc/22/92/57/206229257.db2.gz	DRVCAUJCOAXISK-ATVHPVEESA-N	-1	0	380.425	4.032	40	30		GIEBRM
[O-]c1c(Cl)cc(Cl)cc1/C=N/NC(=S)N[C@H]1CCc2ccccc21	ZINC000001709437	206390560	/nfs/dbraw/zinc/39/05/60/206390560.db2.gz	VUSKLHYALKQAMN-FULVDIRDSA-N	-1	0	380.300	4.185	40	30		GIEBRM
COc1cccc(/N=C/c2ccc(OCc3ccc(C(=O)[O-])o3)c(OC)c2)c1	ZINC000409384452	533390930	/nfs/dbraw/zinc/39/09/30/533390930.db2.gz	CCWZXDNMLVUCPC-WSDLNYQXSA-N	-1	0	381.384	4.325	40	30		GIEBRM
COc1ccccc1CN/N=C/c1ccc(-c2ccc(Cl)c(C(=O)[O-])c2)o1	ZINC000020761786	534077808	/nfs/dbraw/zinc/07/78/08/534077808.db2.gz	LPHJIRMQVNXWND-FSJBWODESA-N	-1	0	384.819	4.431	40	30		GIEBRM
COc1cc(/C=N/N(Cc2ccccc2)c2ccccc2)cc([N+](=O)[O-])c1[O-]	ZINC000036267915	521985203	/nfs/dbraw/zinc/98/52/03/521985203.db2.gz	JLLLHZSFVDLJPO-HYARGMPZSA-N	-1	0	377.400	4.350	40	30		GIEBRM
COc1ccc(C=NNc2ccc(Cl)c(C(=O)[O-])c2)cc1Br	ZINC000013343681	523446709	/nfs/dbraw/zinc/44/67/09/523446709.db2.gz	RIPSUAIFQXWAII-QGMBQPNBSA-N	-1	0	383.629	4.255	40	30		GIEBRM
O=C1C(=O)N(c2nccs2)[C@H](c2ccc(F)cc2)C1=C([O-])c1cccs1	ZINC000085409739	526833761	/nfs/dbraw/zinc/83/37/61/526833761.db2.gz	IZGNXQXIZQCTNO-CQSZACIVSA-N	-1	0	386.429	4.127	40	30		GIEBRM
O=C1C(=O)N(c2nccs2)[C@H](c2cccc(F)c2)C1=C([O-])c1cccs1	ZINC000085409790	526834109	/nfs/dbraw/zinc/83/41/09/526834109.db2.gz	FVARNEFHRUDIHC-CQSZACIVSA-N	-1	0	386.429	4.127	40	30		GIEBRM
C=CCSc1nnc([N-]S(=O)(=O)Cc2c(Cl)cccc2Cl)s1	ZINC000225436944	527014665	/nfs/dbraw/zinc/01/46/65/527014665.db2.gz	GJQKHYKRIBZSMM-UHFFFAOYSA-N	-1	0	396.346	4.065	40	30		GIEBRM
C=CCc1cc(/C=N/c2ccc(OC)c(Cl)c2)cc(OC)c1OCC(=O)[O-]	ZINC000408851743	527229332	/nfs/dbraw/zinc/22/93/32/527229332.db2.gz	NKBNXFKMYBBRQK-SSDVNMTOSA-N	-1	0	389.835	4.300	40	30		GIEBRM
O=C([O-])CCC(=O)Nc1ccc(-c2csc(N=NCc3ccccc3)n2)cc1	ZINC000008306400	527572637	/nfs/dbraw/zinc/57/26/37/527572637.db2.gz	KAQXUUKFVPWZJC-CIAFOILYSA-N	-1	0	394.456	4.059	40	30		GIEBRM
O=C([O-])c1ccc(COc2ccc(/C=C3\C(=O)ON=C3c3ccccc3)cc2)cc1	ZINC000409093230	231158262	/nfs/dbraw/zinc/15/82/62/231158262.db2.gz	YGTQKNHKGVYHLW-STZFKDTASA-N	-1	0	399.402	4.308	40	30		GIEBRM
COc1cc(/C=N/c2cccc(C)c2C)cc(Br)c1OCC(=O)[O-]	ZINC000409216339	231181986	/nfs/dbraw/zinc/18/19/86/231181986.db2.gz	HKJCOMNVSRNRQD-AWQFTUOYSA-N	-1	0	392.249	4.289	40	30		GIEBRM
CC/N=C1\S/C(=C\c2ccc(-c3ccc(C(=O)[O-])cc3C)o2)C(=O)N1CC	ZINC000059104239	520207003	/nfs/dbraw/zinc/20/70/03/520207003.db2.gz	CYDDSJVVNCSFNL-ICSPAVNMSA-N	-1	0	384.457	4.265	40	30		GIEBRM
CCCCCOc1ccc(C2=NOC(=O)/C2=C\c2cc([N+](=O)[O-])ccc2[O-])cc1	ZINC000100245462	520252065	/nfs/dbraw/zinc/25/20/65/520252065.db2.gz	DJDBMWXQOKCGDG-AQTBWJFISA-N	-1	0	396.399	4.214	40	30	biogenic,in-vitro	GIEBRM
CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])ccc2[O-])S/C1=N/c1ccc(F)cc1	ZINC000409224046	528944757	/nfs/dbraw/zinc/94/47/57/528944757.db2.gz	HGFAAOVYHJQWIG-WOLOTKMDSA-N	-1	0	387.392	4.063	40	30		GIEBRM
CCN1C(=O)/C(=C\c2ccc(OC)cc2C)S/C1=N\c1ccc(C(=O)[O-])cc1	ZINC000409057629	528945996	/nfs/dbraw/zinc/94/59/96/528945996.db2.gz	LKTSVYARRAJIAG-WBCKRXDOSA-N	-1	0	396.468	4.326	40	30		GIEBRM
CC[C@H](C)c1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)cc1	ZINC000408752023	529273500	/nfs/dbraw/zinc/27/35/00/529273500.db2.gz	BGTQBPMODPUHSQ-MKMVBQRFSA-N	-1	0	393.512	4.275	40	30		GIEBRM
CC[C@H](C)c1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)cc1	ZINC000408752021	529273792	/nfs/dbraw/zinc/27/37/92/529273792.db2.gz	BGTQBPMODPUHSQ-JNOJUMPPSA-N	-1	0	393.512	4.275	40	30		GIEBRM
C=CCOc1ccc(Cl)cc1C=C1C(=O)[N-]C(=O)N(c2ccccc2)C1=O	ZINC000083297175	570462815	/nfs/dbraw/zinc/46/28/15/570462815.db2.gz	VWWPSMKDTFAGOC-FOWTUZBSSA-N	-1	0	382.803	4.412	40	30		GIEBRM
O=C([O-])c1ccc(NN=Cc2c(Cl)ncn2-c2ccc(Cl)cc2)cc1	ZINC000040150502	570558534	/nfs/dbraw/zinc/55/85/34/570558534.db2.gz	BZAQWBWCCJQRKS-ZVBGSRNCSA-N	-1	0	375.215	4.323	40	30		GIEBRM
C=CCc1cc(/C=N/c2cc(Cl)ccc2OC)cc(OC)c1OCC(=O)[O-]	ZINC000059249928	570653007	/nfs/dbraw/zinc/65/30/07/570653007.db2.gz	SNYZGQIXTKDMRS-SSDVNMTOSA-N	-1	0	389.835	4.300	40	30		GIEBRM
CCCC(CCC)=N/N=C1\S[C@@H](CC(=O)[O-])C(=O)N1c1ccc(C)cc1	ZINC000059475401	570657784	/nfs/dbraw/zinc/65/77/84/570657784.db2.gz	YXDRKDQYXFHKOZ-XOMICKMZSA-N	-1	0	375.494	4.230	40	30		GIEBRM
N=C1SC(=Cc2cc(Br)ccc2O)C([O-])=C1c1nccs1	ZINC000034895810	821063362	/nfs/dbraw/zinc/06/33/62/821063362.db2.gz	WOWLWWZFGIYJBK-JHLMFHBZSA-N	-1	0	381.276	4.029	40	30		GIEBRM
O=C([O-])c1ccc(Cn2cc(/C=N\c3ccc4c(c3)OCO4)c3ccccc32)o1	ZINC000408540626	231055523	/nfs/dbraw/zinc/05/55/23/231055523.db2.gz	ALLPMAOXVFMOPR-RMORIDSASA-N	-1	0	388.379	4.460	40	30		GIEBRM
Cc1cc(C)cc(N=C2S/C(=C\c3ccc([O-])c([N+](=O)[O-])c3)C(=O)N2C)c1	ZINC000408963044	231136321	/nfs/dbraw/zinc/13/63/21/231136321.db2.gz	LVZLGZPRLNWOSM-CRURURDBSA-N	-1	0	383.429	4.151	40	30		GIEBRM
O=C([O-])c1ccc(-c2ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)o2)cc1	ZINC000409031459	231149634	/nfs/dbraw/zinc/14/96/34/231149634.db2.gz	GUJMGKUGQRSYDX-FINSYCMTSA-N	-1	0	398.234	4.359	40	30		GIEBRM
COc1cccc(/C=N\c2ccccc2Br)c1O[C@H](C)C(=O)[O-]	ZINC000409233194	533390295	/nfs/dbraw/zinc/39/02/95/533390295.db2.gz	RSKGGDIVIXHPGT-XEQXHXIFSA-N	-1	0	378.222	4.060	40	30		GIEBRM
COc1cc([O-])c(Cc2ccccc2O)c(O)c1C(=O)/C=C/c1ccccc1	ZINC000014811033	522782279	/nfs/dbraw/zinc/78/22/79/522782279.db2.gz	IVKGLRZLTNXWKF-VAWYXSNFSA-N	-1	0	376.408	4.299	40	30	biogenic,in-vitro	GIEBRM
COc1ccc(C([O-])=CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1	ZINC000100041983	523575242	/nfs/dbraw/zinc/57/52/42/523575242.db2.gz	CNMHDPPHCIQDRB-UHFFFAOYSA-N	-1	0	396.205	4.305	40	30		GIEBRM
C=CCSc1nnc([N-]S(=O)(=O)Cc2ccc(Cl)cc2Cl)s1	ZINC000225713214	527014711	/nfs/dbraw/zinc/01/47/11/527014711.db2.gz	HRNFSEYEYVXDPC-UHFFFAOYSA-N	-1	0	396.346	4.065	40	30		GIEBRM
C=CCc1cc(/C=N/[O-])cc(OCC)c1OS(=O)(=O)c1ccc(Cl)cc1	ZINC000409073187	527229629	/nfs/dbraw/zinc/22/96/29/527229629.db2.gz	XYYLMHBUXFNQLN-UDWIEESQSA-N	-1	0	395.864	4.043	40	30		GIEBRM
CC(C)OC(=O)COc1ccc(/C=N/c2ccc(C(=O)[O-])c(Cl)c2)cc1	ZINC000409187420	527796871	/nfs/dbraw/zinc/79/68/71/527796871.db2.gz	QEDHIZVBSBULKT-UFFVCSGVSA-N	-1	0	375.808	4.119	40	30		GIEBRM
CCOc1cccc(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(CC)C2=O)c1	ZINC000409058694	528626150	/nfs/dbraw/zinc/62/61/50/528626150.db2.gz	KKSVKHCCIGKFFV-DLTWUOELSA-N	-1	0	396.468	4.407	40	30		GIEBRM
CCCOc1cccc(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(C)C2=O)c1	ZINC000409058347	528730707	/nfs/dbraw/zinc/73/07/07/528730707.db2.gz	MTFLRIVZQXXFMD-DLTWUOELSA-N	-1	0	396.468	4.407	40	30		GIEBRM
O=[N+]([O-])c1ccc([O-])c(CN=Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c1	ZINC000036022875	570550915	/nfs/dbraw/zinc/55/09/15/570550915.db2.gz	VYRSVYHYVJKUIN-OZDWGKQUSA-N	-1	0	397.206	4.322	40	30		GIEBRM
CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C(=O)[O-])sc2C1	ZINC000036418836	570696619	/nfs/dbraw/zinc/69/66/19/570696619.db2.gz	NHOLDGJSIDSXOK-ACPUWCFLSA-N	-1	0	398.528	4.232	40	30		GIEBRM
CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)[O-])sc2C1	ZINC000004155225	817506989	/nfs/dbraw/zinc/50/69/89/817506989.db2.gz	QPLLVENXOUMKGH-QEJZJMRPSA-N	-1	0	386.517	4.376	40	30		GIEBRM
Cc1ccccc1-c1n[n-]c(=S)n1N=Cc1ccc(O)c(Br)c1	ZINC000021188732	818663402	/nfs/dbraw/zinc/66/34/02/818663402.db2.gz	LLIKPWLVVVRQBE-GIJQJNRQSA-N	-1	0	389.278	4.266	40	30		GIEBRM
C=CCc1cc(C=C2SC(=N)C(c3nccs3)=C2[O-])cc(OCC)c1O	ZINC000033412976	821055804	/nfs/dbraw/zinc/05/58/04/821055804.db2.gz	WWKQIEPCBQXAPF-GVAPCENYSA-N	-1	0	386.498	4.394	40	30		GIEBRM
Cc1ccc(N2C(=O)C(=CNc3ccc(C(C)(C)C)cc3)C(=O)[N-]C2=S)cc1	ZINC000408764196	231112714	/nfs/dbraw/zinc/11/27/14/231112714.db2.gz	QMRVONAINIVMLA-ZMPUUUETSA-N	-1	0	393.512	4.059	40	30		GIEBRM
O=C([O-])c1cccc(-c2ccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)o2)c1	ZINC000409029689	231149637	/nfs/dbraw/zinc/14/96/37/231149637.db2.gz	AGMCVEASWKUOJL-HCGXMYGOSA-N	-1	0	398.234	4.359	40	30		GIEBRM
[O-]c1c(Cl)cc(/C=N/c2ccc(N3CCOCC3)cc2)cc1Br	ZINC000408931169	231133369	/nfs/dbraw/zinc/13/33/69/231133369.db2.gz	HYNDWHPUEWZSJG-RGVLZGJSSA-N	-1	0	395.684	4.395	40	30		GIEBRM
O=C([O-])c1cc(NN=Cc2ccc(Br)c([N+](=O)[O-])c2)ccc1Cl	ZINC000409214832	534543119	/nfs/dbraw/zinc/54/31/19/534543119.db2.gz	ZEOUTCBVAUVWQW-IDUWFGFVSA-N	-1	0	398.600	4.155	40	30		GIEBRM
Cc1nc2ccccc2n1CCc1n[n-]c(=S)n1N=Cc1ccccc1Cl	ZINC000013409792	527171116	/nfs/dbraw/zinc/17/11/16/527171116.db2.gz	YYGOUWRXXMYUNP-MTJSOVHGSA-N	-1	0	396.907	4.377	40	30		GIEBRM
CC(C)N1C(=O)/C(=C\c2ccc(OCC(=O)[O-])cc2)S/C1=N\c1ccccc1	ZINC000408914734	528969141	/nfs/dbraw/zinc/96/91/41/528969141.db2.gz	XIXURDMABUFOTA-WBCKRXDOSA-N	-1	0	396.468	4.162	40	30		GIEBRM
Cc1[n-]n(-c2ccccc2)c(=O)c1[C@@H](c1ccc(C(F)(F)F)cc1)C(C#N)C#N	ZINC000104815659	570303497	/nfs/dbraw/zinc/30/34/97/570303497.db2.gz	NGELDEVXXJTSEB-MOPGFXCFSA-N	-1	0	396.372	4.491	40	30		GIEBRM
O=[N+]([O-])c1cc(Br)c([O-])c(/C=N/c2ccccc2N2CCCC2)c1	ZINC000006615547	570484938	/nfs/dbraw/zinc/48/49/38/570484938.db2.gz	HECWHOCIMNRVRC-YBFXNURJSA-N	-1	0	390.237	4.414	40	30		GIEBRM
COc1ccc(-c2[n-]n(-c3nc4ccccc4s3)c(=O)c2CCC#N)cc1	ZINC000014607834	570893688	/nfs/dbraw/zinc/89/36/88/570893688.db2.gz	KMYLRDNWIZGBBS-UHFFFAOYSA-N	-1	0	376.441	4.319	40	30		GIEBRM
C=CCOc1ccccc1/C=C1\SC(=S)N([C@H](CCCC)C(=O)[O-])C1=O	ZINC000005371426	209140038	/nfs/dbraw/zinc/14/00/38/209140038.db2.gz	VNTRXWNHAYUPNL-IZCBMXNHSA-N	-1	0	391.514	4.096	40	30		GIEBRM
COc1cccc(/C=N/c2cccc(Br)c2)c1O[C@H](C)C(=O)[O-]	ZINC000409230749	533390089	/nfs/dbraw/zinc/39/00/89/533390089.db2.gz	GATJIIMVYQOYJS-VURRPDKYSA-N	-1	0	378.222	4.060	40	30		GIEBRM
Cc1ccc(/N=C\c2cc(Br)cc([N+](=O)[O-])c2[O-])cc1[N+](=O)[O-]	ZINC000409106343	534252081	/nfs/dbraw/zinc/25/20/81/534252081.db2.gz	RKCPMJDRLGPEJX-APSNUPSMSA-N	-1	0	380.154	4.030	40	30		GIEBRM
CCCc1[n-]n(-c2cccc([N+](=O)[O-])c2)c(=O)c1N=Nc1ccc(Cl)cc1	ZINC000018038157	519894358	/nfs/dbraw/zinc/89/43/58/519894358.db2.gz	XKIGDNJCLLKNHN-FXBPSFAMSA-N	-1	0	385.811	4.219	40	30		GIEBRM
CC(C)Oc1ccccc1/C=C1/S/C(=N\c2ccc(C(=O)[O-])cc2)N(C)C1=O	ZINC000409056830	528244625	/nfs/dbraw/zinc/24/46/25/528244625.db2.gz	JCJIINSUFLPSCJ-WBCKRXDOSA-N	-1	0	396.468	4.406	40	30		GIEBRM
CCN1C(=O)/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)SC1=Nc1ccc(F)cc1	ZINC000408965611	528943272	/nfs/dbraw/zinc/94/32/72/528943272.db2.gz	WHDTYEUBTRRLCV-UDIJICLVSA-N	-1	0	387.392	4.063	40	30		GIEBRM
CC(=O)OCC1=CC(=O)C[C@H]2[C@](C)(CC[C@@H](C)CC(=O)[O-])[C@@H](C)CC[C@]12C	ZINC000253388357	560039478	/nfs/dbraw/zinc/03/94/78/560039478.db2.gz	OLDFOHABNQZMKB-QXICZLCVSA-N	-1	0	378.509	4.398	40	30	biogenic,in-vitro	GIEBRM
O=c1[nH]c2cc(Cl)ccc2nc1C(=N[O-])[C@H](O)c1ccc(Cl)cc1Cl	ZINC000104291401	570300807	/nfs/dbraw/zinc/30/08/07/570300807.db2.gz	FTSMJSLJKOUTRA-VUZLNAKASA-N	-1	0	398.633	4.208	40	30		GIEBRM
CCN(CC)c1ccc(/C=N\c2ccc3c(O)cc(S(=O)(=O)[O-])cc3c2)cc1	ZINC000104353770	570301985	/nfs/dbraw/zinc/30/19/85/570301985.db2.gz	LSLDWGDPIWFLRH-HMAPJEAMSA-N	-1	0	398.484	4.389	40	30		GIEBRM
O=[N+]([O-])c1cc(Br)c([O-])c(/C=N/C23CC4CC(CC(C4)C2)C3)c1	ZINC000038179915	570411854	/nfs/dbraw/zinc/41/18/54/570411854.db2.gz	ZQPDBSBMKLVNQC-DJKKODMXSA-N	-1	0	379.254	4.451	40	30		GIEBRM
CCOc1ccc2nc(SCc3ccc(CC(=O)[O-])cc3)c(C#N)cc2c1	ZINC000004898905	570637572	/nfs/dbraw/zinc/63/75/72/570637572.db2.gz	FEMHOLXBSUSSIT-UHFFFAOYSA-N	-1	0	378.453	4.425	40	30		GIEBRM
CCCCC(=O)Nc1ccc(/N=C/c2cc(C)cc([N+](=O)[O-])c2[O-])cc1OC	ZINC000032115384	519913958	/nfs/dbraw/zinc/91/39/58/519913958.db2.gz	LCPZNDUDZHYTGM-CIAFOILYSA-N	-1	0	385.420	4.497	40	30		GIEBRM
O=C1C(=O)N(c2nccs2)[C@@H](c2ccc(F)cc2)C1=C([O-])c1cccs1	ZINC000085409743	526833104	/nfs/dbraw/zinc/83/31/04/526833104.db2.gz	IZGNXQXIZQCTNO-AWEZNQCLSA-N	-1	0	386.429	4.127	40	30		GIEBRM
C=CCc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)ccc1OCC(=O)[O-]	ZINC000408816357	527229670	/nfs/dbraw/zinc/22/96/70/527229670.db2.gz	JMOKHEZVVXRRLZ-PDGQHHTCSA-N	-1	0	395.436	4.119	40	30		GIEBRM
CC(C)OC(=O)COc1ccc(/C=N/c2cc(C(=O)[O-])ccc2Cl)cc1	ZINC000409187810	527796384	/nfs/dbraw/zinc/79/63/84/527796384.db2.gz	UNYCPJYQMZITFK-UFFVCSGVSA-N	-1	0	375.808	4.119	40	30		GIEBRM
CCN1C(=O)/C(=C\c2cccc([N+](=O)[O-])c2[O-])S/C1=N/c1ccc(F)cc1	ZINC000409241991	528945579	/nfs/dbraw/zinc/94/55/79/528945579.db2.gz	ZRBKLZZLVNOHKG-ZYVCTYRMSA-N	-1	0	387.392	4.063	40	30		GIEBRM
CCOc1ccc(Cl)cc1S(=O)(=O)[N-]c1ccc(C2(C#N)CC2)cc1	ZINC000223004919	570437022	/nfs/dbraw/zinc/43/70/22/570437022.db2.gz	MKRUDYOAFUTLCA-UHFFFAOYSA-N	-1	0	376.865	4.095	40	30		GIEBRM
COc1ccc(O)c(/C=N\c2ccccc2[N-]S(=O)(=O)c2ccc(C)cc2)c1	ZINC000016920298	570934861	/nfs/dbraw/zinc/93/48/61/570934861.db2.gz	HOZUZQCGQCUPSG-HMAPJEAMSA-N	-1	0	396.468	4.261	40	30		GIEBRM
COc1cc(-c2nc3ccccn3c2/N=C/c2ccccc2C(=O)[O-])ccc1O	ZINC000033607288	821058131	/nfs/dbraw/zinc/05/81/31/821058131.db2.gz	CKRVKTGWCJCIJQ-YDZHTSKRSA-N	-1	0	387.395	4.164	40	30		GIEBRM
Cc1cc(C=NNc2ccc([N+](=O)[O-])cc2)c(C)n1-c1ccc(C(=O)[O-])cc1C	ZINC000408909672	231129053	/nfs/dbraw/zinc/12/90/53/231129053.db2.gz	IBTFMVSASRGHSL-UUYOSTAYSA-N	-1	0	392.415	4.455	40	30		GIEBRM
O=[N+]([O-])c1cccc(CN=Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c1[O-]	ZINC000408731612	231107356	/nfs/dbraw/zinc/10/73/56/231107356.db2.gz	MHOHUOBMGLVFSU-OZDWGKQUSA-N	-1	0	397.206	4.322	40	30		GIEBRM
O=C([O-])c1ccc(COc2ccccc2/C=C2\C(=O)ON=C2c2ccccc2)cc1	ZINC000409093330	231157887	/nfs/dbraw/zinc/15/78/87/231157887.db2.gz	YXSYJFRSHHPFCM-ZHZULCJRSA-N	-1	0	399.402	4.308	40	30		GIEBRM
CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc(NC(=O)c3ccco3)cc2)c1[O-]	ZINC000005463453	209596354	/nfs/dbraw/zinc/59/63/54/209596354.db2.gz	MEOLCQNMOQSJQS-CIAFOILYSA-N	-1	0	395.371	4.295	40	30		GIEBRM
COc1ccc(/N=C\c2ccc(OCc3ccc(C(=O)[O-])o3)c(OC)c2)cc1	ZINC000409386660	533251084	/nfs/dbraw/zinc/25/10/84/533251084.db2.gz	WFNOZTIJTODRMU-UUYOSTAYSA-N	-1	0	381.384	4.325	40	30		GIEBRM
COc1ccc(/N=C\c2cccc(OC)c2OCc2ccc(C(=O)[O-])cc2)cn1	ZINC000409188470	533251300	/nfs/dbraw/zinc/25/13/00/533251300.db2.gz	ZNBNPZFWHDQOOH-FMCGGJTJSA-N	-1	0	392.411	4.127	40	30		GIEBRM
COc1ccc(Cl)cc1/N=C/c1cc(Br)cc([N+](=O)[O-])c1[O-]	ZINC000409097644	533835486	/nfs/dbraw/zinc/83/54/86/533835486.db2.gz	NASGLWASZQIIPT-REZTVBANSA-N	-1	0	385.601	4.476	40	30		GIEBRM
C=CCc1cc(C(=O)[O-])cc(OC)c1OCc1ccc(Br)cc1	ZINC000227174027	519130875	/nfs/dbraw/zinc/13/08/75/519130875.db2.gz	XBCSCBPGOJSFOA-UHFFFAOYSA-N	-1	0	377.234	4.463	40	30		GIEBRM
CC(C)c1nc(N=NCc2ccc(-c3ccc(C(=O)[O-])cc3)o2)cc(N(C)C)n1	ZINC000037613811	519865755	/nfs/dbraw/zinc/86/57/55/519865755.db2.gz	XUAXTFJMEJINGP-WSDLNYQXSA-N	-1	0	393.447	4.070	40	30		GIEBRM
Cc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(O[C@@H](C)C(=O)[O-])cc3)S2)cc1C	ZINC000059301879	525969119	/nfs/dbraw/zinc/96/91/19/525969119.db2.gz	FMYMPDJDGGURKI-DZBQEORWSA-N	-1	0	396.468	4.047	40	30		GIEBRM
CCCN1C(=O)/C(=C\c2ccc([O-])c([N+](=O)[O-])c2)S/C1=N\c1ccccc1	ZINC000408913900	528163312	/nfs/dbraw/zinc/16/33/12/528163312.db2.gz	VAKFMYDLMQVLEZ-QHHAONBESA-N	-1	0	383.429	4.314	40	30		GIEBRM
CCOc1ccc(/C=N/c2cccc(C(=O)[O-])c2)cc1I	ZINC000408904901	528374659	/nfs/dbraw/zinc/37/46/59/528374659.db2.gz	QFDSXVHLSUUYQX-VCHYOVAHSA-N	-1	0	395.196	4.139	40	30		GIEBRM
CCN1C(=O)/C(=C\c2ccc(C(=O)[O-])cc2)S/C1=N/c1ccc(OC)cc1	ZINC000409220794	528944315	/nfs/dbraw/zinc/94/43/15/528944315.db2.gz	FXSIKGGPASXGQU-UCEMORSKSA-N	-1	0	382.441	4.017	40	30		GIEBRM
CC(=O)OCC1=CC(=O)C[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC[C@@H](C)CC(=O)[O-]	ZINC000253388358	560039471	/nfs/dbraw/zinc/03/94/71/560039471.db2.gz	OLDFOHABNQZMKB-WDNLGCKUSA-N	-1	0	378.509	4.398	40	30	biogenic,in-vitro	GIEBRM
C=CCc1cc(/C=N/c2ccc(N(CC)CC)cc2)cc(OC)c1OCC(=O)[O-]	ZINC000059302735	570655223	/nfs/dbraw/zinc/65/52/23/570655223.db2.gz	SSNKKEHELDJAEH-BUVRLJJBSA-N	-1	0	396.487	4.484	40	30		GIEBRM
COc1ccc(/C=C2\S/C(=N\c3cccc(C(=O)[O-])c3C)N(C)C2=O)c(C)c1	ZINC000408933684	570686835	/nfs/dbraw/zinc/68/68/35/570686835.db2.gz	KAJCNAYZFUFBEK-ZSMCLDEPSA-N	-1	0	396.468	4.244	40	30		GIEBRM
Cc1cc(C)cc(N=C2NC(=O)/C(=C/c3ccc(O[C@H](C)C(=O)[O-])cc3)S2)c1	ZINC000408856273	231123044	/nfs/dbraw/zinc/12/30/44/231123044.db2.gz	JQYUTFACSGHNRG-JVVDOCDTSA-N	-1	0	396.468	4.047	40	30		GIEBRM
O=C([O-])c1ccc(COc2ccccc2/C=N\c2ccc3c(c2)OCO3)cc1	ZINC000408960607	231136425	/nfs/dbraw/zinc/13/64/25/231136425.db2.gz	NESCESPDWBZBPN-FMCGGJTJSA-N	-1	0	375.380	4.443	40	30		GIEBRM
O=C1Nc2ccccc2C1=N[N-]c1nc(-c2ccc(Cl)c(Cl)c2)cs1	ZINC000017221848	210208377	/nfs/dbraw/zinc/20/83/77/210208377.db2.gz	FAHXHAUCRKEVJE-UHFFFAOYSA-N	-1	0	389.267	4.307	40	30		GIEBRM
COc1cccc(/C=N\c2cccc(O)c2)c1OCc1ccc(C(=O)[O-])cc1	ZINC000409186690	533389978	/nfs/dbraw/zinc/38/99/78/533389978.db2.gz	GNNQSIBWAWHQQS-QRVIBDJDSA-N	-1	0	377.396	4.429	40	30		GIEBRM
COc1cc(/C=N/c2ccc(Br)cc2)ccc1O[C@@H](C)C(=O)[O-]	ZINC000409016172	533482620	/nfs/dbraw/zinc/48/26/20/533482620.db2.gz	UVCIGWPXXJOEGD-VSMYLPJWSA-N	-1	0	378.222	4.060	40	30		GIEBRM
Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1ccc(C(=O)c2ccccc2)cc1	ZINC000013563328	520896503	/nfs/dbraw/zinc/89/65/03/520896503.db2.gz	QFFUSKREBNHDRV-DAFNUICNSA-N	-1	0	382.423	4.108	40	30		GIEBRM
C=CCN1C(=O)S/C(=C/c2ccc(OCc3cccc(C(=O)[O-])c3)cc2)C1=O	ZINC000409098956	526407228	/nfs/dbraw/zinc/40/72/28/526407228.db2.gz	ROJPBFAPKFNJGU-LDADJPATSA-N	-1	0	395.436	4.186	40	30		GIEBRM
O=S(=O)(C(N=Nc1ccccc1Cl)=C([O-])c1ccccc1)c1ccccc1	ZINC000100392087	527592837	/nfs/dbraw/zinc/59/28/37/527592837.db2.gz	DKMAGRRFODSKRN-ATJXCDBQSA-N	-1	0	398.871	4.422	40	30		GIEBRM
CC(C)c1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc1	ZINC000408740791	528057398	/nfs/dbraw/zinc/05/73/98/528057398.db2.gz	ICWFSPOSIZDTJY-ZTBJCTOSSA-N	-1	0	399.903	4.230	40	30		GIEBRM
CCOc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc1	ZINC000409057432	528369470	/nfs/dbraw/zinc/36/94/70/528369470.db2.gz	PYKGYZQFDCGRCU-MSYUKONTSA-N	-1	0	382.441	4.017	40	30		GIEBRM
Cc1[n-]n(-c2ccccc2)c(=O)c1[C@H](c1ccc(C(F)(F)F)cc1)C(C#N)C#N	ZINC000005416508	570438446	/nfs/dbraw/zinc/43/84/46/570438446.db2.gz	NGELDEVXXJTSEB-RBUKOAKNSA-N	-1	0	396.372	4.491	40	30		GIEBRM
NC(=S)Nc1ccc(/N=C/c2cc(Br)cc(Cl)c2[O-])cc1	ZINC000006276586	570475710	/nfs/dbraw/zinc/47/57/10/570475710.db2.gz	TVJSYCZCNKRXNZ-CNHKJKLMSA-N	-1	0	384.686	4.214	40	30		GIEBRM
C=CCc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)ccc1OC	ZINC000059135043	570650122	/nfs/dbraw/zinc/65/01/22/570650122.db2.gz	JVZTWUZYYXXYNZ-SFQUDFHCSA-N	-1	0	380.375	4.070	40	30		GIEBRM
Cc1cc(CN=Nc2nc(C)cc(C)n2)c(C)n1-c1ccc(C(=O)[O-])c(Cl)c1	ZINC000408853488	231121851	/nfs/dbraw/zinc/12/18/51/231121851.db2.gz	UPCCWTITMCYOJT-YVNNLAQVSA-N	-1	0	397.866	4.299	40	30		GIEBRM
Cc1cc(C)cc(N=C2NC(=O)/C(=C/c3ccc(O[C@@H](C)C(=O)[O-])cc3)S2)c1	ZINC000408856270	231122684	/nfs/dbraw/zinc/12/26/84/231122684.db2.gz	JQYUTFACSGHNRG-DZBQEORWSA-N	-1	0	396.468	4.047	40	30		GIEBRM
O=C1[N-]C(=S)N(c2ccccc2)C(=O)C1=CNc1ccc(-c2ccccc2)cc1	ZINC000408741467	231111045	/nfs/dbraw/zinc/11/10/45/231111045.db2.gz	PXGSNZKNXNKCCU-UDIPQKBFSA-N	-1	0	399.475	4.120	40	30		GIEBRM
O=C([O-])c1ccccc1C=NN1C(=S)N=NC1c1ccc(Cl)cc1Cl	ZINC000001478100	209331211	/nfs/dbraw/zinc/33/12/11/209331211.db2.gz	JAMXTPQUDPHCFG-UWVJOHFNSA-N	-1	0	393.255	4.121	40	30		GIEBRM
COC(=O)c1cccc(/N=C\c2cc(C)n(-c3ccccc3C(=O)[O-])c2C)c1	ZINC000409199969	534253066	/nfs/dbraw/zinc/25/30/66/534253066.db2.gz	GCVXXDAYCWJIRA-QRVIBDJDSA-N	-1	0	376.412	4.330	40	30		GIEBRM
CC(=O)OCC1=CC(=O)C[C@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CC[C@@H](C)CC(=O)[O-]	ZINC000035464050	519755856	/nfs/dbraw/zinc/75/58/56/519755856.db2.gz	OLDFOHABNQZMKB-RSAYUGRASA-N	-1	0	378.509	4.398	40	30	biogenic,in-vitro	GIEBRM
O=C1c2ccccc2S/C1=C/c1cc([N+](=O)[O-])cc(Br)c1[O-]	ZINC000016524246	534853797	/nfs/dbraw/zinc/85/37/97/534853797.db2.gz	KIWQUYRHOBOFNP-AWNIVKPZSA-N	-1	0	378.203	4.392	40	30		GIEBRM
CC/N=C1/S/C(=C/c2ccc(-c3cc(C(=O)[O-])ccc3C)o2)C(=O)N1CC	ZINC000408930469	528829534	/nfs/dbraw/zinc/82/95/34/528829534.db2.gz	XLZNIPRKYZOTFC-QTFLQNGUSA-N	-1	0	384.457	4.265	40	30		GIEBRM
CCc1ccc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)[n-]c(=O)c2C#N)cc1	ZINC000012413439	560211873	/nfs/dbraw/zinc/21/18/73/560211873.db2.gz	MJDBAPUVKYHXJW-UHFFFAOYSA-N	-1	0	390.439	4.169	40	30	biogenic,in-vitro	GIEBRM
O=C([O-])c1ccc(C=NN2C(=S)N=NC2c2ccc(Cl)cc2Cl)cc1	ZINC000001183773	570256235	/nfs/dbraw/zinc/25/62/35/570256235.db2.gz	JMTJBFCFLDSNMF-UWVJOHFNSA-N	-1	0	393.255	4.121	40	30		GIEBRM
O=c1[nH]c2cc(Cl)ccc2nc1C(=N[O-])[C@@H](O)c1ccc(Cl)cc1Cl	ZINC000104291394	570300848	/nfs/dbraw/zinc/30/08/48/570300848.db2.gz	FTSMJSLJKOUTRA-PXNCGERRSA-N	-1	0	398.633	4.208	40	30		GIEBRM
CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc(OC)c(Br)c2)c1[O-]	ZINC000006464397	570481069	/nfs/dbraw/zinc/48/10/69/570481069.db2.gz	RTEPHXVTWBEHPP-GIJQJNRQSA-N	-1	0	395.209	4.221	40	30		GIEBRM
Cc1cc(C)c(N=C2S/C(=C\c3ccc([O-])c([N+](=O)[O-])c3)C(=O)N2C)c(C)c1	ZINC000408964289	231137612	/nfs/dbraw/zinc/13/76/12/231137612.db2.gz	QOJLDHDJYWPWGR-LXBZPWOBSA-N	-1	0	397.456	4.459	40	30		GIEBRM
CN1CCc2c(C#N)c(/N=C\c3ccc(-c4cccc(C(=O)[O-])c4)o3)sc2C1	ZINC000409202734	529811812	/nfs/dbraw/zinc/81/18/12/529811812.db2.gz	RUFKFOVPKCGFDI-KSEXSDGBSA-N	-1	0	391.452	4.316	40	30		GIEBRM
C=CCOc1ccc(/C=C2\SC(=S)N([C@H](CCCC)C(=O)[O-])C2=O)cc1	ZINC000005372143	209141243	/nfs/dbraw/zinc/14/12/43/209141243.db2.gz	AKCMIKIAPLFUMW-WMJYUBJYSA-N	-1	0	391.514	4.096	40	30		GIEBRM
COc1cc(C=NNc2ccccc2)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000059166061	533483307	/nfs/dbraw/zinc/48/33/07/533483307.db2.gz	NXDMLIMKDBMLSS-OEAKJJBVSA-N	-1	0	376.412	4.418	40	30		GIEBRM
CCOc1cc(/C=N/NCc2c(Cl)cccc2Cl)cc([N+](=O)[O-])c1[O-]	ZINC000037390767	520640183	/nfs/dbraw/zinc/64/01/83/520640183.db2.gz	WIDJNXMNZAYNDV-UFWORHAWSA-N	-1	0	384.219	4.130	40	30		GIEBRM
Cc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(O[C@H](C)C(=O)[O-])cc3)S2)cc1C	ZINC000059301882	525969058	/nfs/dbraw/zinc/96/90/58/525969058.db2.gz	FMYMPDJDGGURKI-JVVDOCDTSA-N	-1	0	396.468	4.047	40	30		GIEBRM
C=CCc1cc(/C=N/c2ccc(F)c(Cl)c2)cc(OC)c1OCC(=O)[O-]	ZINC000059303527	527229500	/nfs/dbraw/zinc/22/95/00/527229500.db2.gz	FPHMMJBOPZQCLJ-LSHDLFTRSA-N	-1	0	377.799	4.430	40	30		GIEBRM
O=C(C=C([O-])c1ccc(Cl)cc1)C(=O)Nc1cccc(Br)c1	ZINC000100252145	527593247	/nfs/dbraw/zinc/59/32/47/527593247.db2.gz	XVBMUSVDSOUATD-DHDCSXOGSA-N	-1	0	380.625	4.366	40	30		GIEBRM
CC(C)OC(=O)COc1ccc(/C=N\c2ccc(Cl)c(C(=O)[O-])c2)cc1	ZINC000409187595	527796103	/nfs/dbraw/zinc/79/61/03/527796103.db2.gz	SGHWMQVGZGAUIU-FBHDLOMBSA-N	-1	0	375.808	4.119	40	30		GIEBRM
CC/N=C1\S/C(=C\c2ccc(-c3ccc(C)c(C(=O)[O-])c3)o2)C(=O)N1CC	ZINC000408852429	528829804	/nfs/dbraw/zinc/82/98/04/528829804.db2.gz	FSJADRFZFPGWMA-ICSPAVNMSA-N	-1	0	384.457	4.265	40	30		GIEBRM
CCCCn1c(=O)c(C(=O)/C=C/c2ccc(N(C)C)cc2)c([O-])c2ccccc21	ZINC000100176021	570210350	/nfs/dbraw/zinc/21/03/50/570210350.db2.gz	RMAQIPJRWXSKKO-NTCAYCPXSA-N	-1	0	390.483	4.469	40	30		GIEBRM
CCOc1ccc(NC(=O)C(=O)C=C(O)C2=C(C)Nc3ccccc3S2)cc1	ZINC000102967871	570293798	/nfs/dbraw/zinc/29/37/98/570293798.db2.gz	YKGZRCRHSFALLF-UHFFFAOYSA-N	-1	0	396.468	4.001	40	30		GIEBRM
O=C([O-])c1ccc(/C=C2\S/C(=N\c3cccc(C(F)(F)F)c3)NC2=O)cc1	ZINC000005376856	570436587	/nfs/dbraw/zinc/43/65/87/570436587.db2.gz	CHTHMNTZAHTAAV-ZSOIEALJSA-N	-1	0	392.358	4.295	40	30		GIEBRM
O=C([O-])CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000136692874	570497289	/nfs/dbraw/zinc/49/72/89/570497289.db2.gz	LRWIIEJPCFNNCZ-UHFFFAOYSA-N	-1	0	378.084	4.200	40	30		GIEBRM
COc1ccc(C=Nn2c(=S)[n-]nc2-c2ccccc2)cc1Br	ZINC000001239310	570566057	/nfs/dbraw/zinc/56/60/57/570566057.db2.gz	RVWKGDGMFLTYJH-ZDLGFXPLSA-N	-1	0	389.278	4.261	40	30		GIEBRM
CCOc1cccc(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(C)C2=O)c1	ZINC000409052979	570695682	/nfs/dbraw/zinc/69/56/82/570695682.db2.gz	FVOZQCPHJVNOPN-MSYUKONTSA-N	-1	0	382.441	4.017	40	30		GIEBRM
N=C1SC(=Cc2ccc(O)c(Br)c2)C([O-])=C1c1nccs1	ZINC000108922674	570769646	/nfs/dbraw/zinc/76/96/46/570769646.db2.gz	MPIVTHIJCGLKFG-JHLMFHBZSA-N	-1	0	381.276	4.029	40	30		GIEBRM
Cc1[nH]c2ccccc2c1/C=C1/S/C(=N\c2cccc(C(=O)[O-])c2)N(C)C1=O	ZINC000109003032	570771749	/nfs/dbraw/zinc/77/17/49/570771749.db2.gz	ZQVSRYBFJWHYRG-UXTWZOPHSA-N	-1	0	391.452	4.408	40	30		GIEBRM
CCN1C(=O)/C(=C\c2ccc(OC)cc2)S/C1=N\c1cccc(C(=O)[O-])c1	ZINC000035669350	821065995	/nfs/dbraw/zinc/06/59/95/821065995.db2.gz	VCBPEIXRLGPTIO-OUYOUGTCSA-N	-1	0	382.441	4.017	40	30		GIEBRM
O=C([O-])c1cccc(-c2ccc(/C=N\c3ccc(N4CCOCC4)cc3)o2)c1	ZINC000408931864	231133386	/nfs/dbraw/zinc/13/33/86/231133386.db2.gz	REUMSYSCOCBWFK-HAHDFKILSA-N	-1	0	376.412	4.232	40	30		GIEBRM
CCc1ccc(/C=C2\S/C(=N\c3cccc(C(=O)[O-])c3C)N(C)C2=O)cc1	ZINC000408931738	529584749	/nfs/dbraw/zinc/58/47/49/529584749.db2.gz	POPWTBKKZJGQSQ-VOSKWGSBSA-N	-1	0	380.469	4.489	40	30		GIEBRM
O=[N+]([O-])c1ccc(NCC/N=C/c2cc(Br)cc(Cl)c2[O-])cc1	ZINC000006257570	209639434	/nfs/dbraw/zinc/63/94/34/209639434.db2.gz	HLIFJOIMBLBKTM-GIJQJNRQSA-N	-1	0	398.644	4.247	40	30		GIEBRM
CCN(CC)c1ccc(/C=N/c2ccc3c(O)cc(S(=O)(=O)[O-])cc3c2)cc1	ZINC000001669819	209335634	/nfs/dbraw/zinc/33/56/34/209335634.db2.gz	LSLDWGDPIWFLRH-HYARGMPZSA-N	-1	0	398.484	4.389	40	30		GIEBRM
COc1cccc(/C=N\c2ccccc2Br)c1O[C@@H](C)C(=O)[O-]	ZINC000409233193	533389898	/nfs/dbraw/zinc/38/98/98/533389898.db2.gz	RSKGGDIVIXHPGT-ORPVNXHJSA-N	-1	0	378.222	4.060	40	30		GIEBRM
CC(=O)O[C@@H]1C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]2C(=O)C(=O)C(C(C)C)=C([O-])[C@@H]12	ZINC000104075148	519757514	/nfs/dbraw/zinc/75/75/14/519757514.db2.gz	GZGFNUROSGAIJU-DRYGZRARSA-N	-1	0	376.493	4.007	40	30		GIEBRM
CCCCOC(=O)c1ccc(/N=C/c2ccc(O[C@H](C)C(=O)[O-])c(OC)c2)cc1	ZINC000409013993	528565083	/nfs/dbraw/zinc/56/50/83/528565083.db2.gz	OJIJLGRBEIGPCV-QKIXXSFTSA-N	-1	0	399.443	4.255	40	30		GIEBRM
N#CCOc1cccc(C=C2C(=O)[N-]N(c3ccc(Cl)c(Cl)c3)C2=O)c1	ZINC000006225050	570472638	/nfs/dbraw/zinc/47/26/38/570472638.db2.gz	ONDWITWIULYQFS-NTEUORMPSA-N	-1	0	388.210	4.197	40	30		GIEBRM
CCCCc1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)cc1	ZINC000408755829	570545431	/nfs/dbraw/zinc/54/54/31/570545431.db2.gz	NGRLZXDVSCFFKZ-JVMBGAFUSA-N	-1	0	393.512	4.104	40	30		GIEBRM
Cc1cc(C(=O)[O-])ccc1/N=C/c1cc(Br)c(N2CCCC2)o1	ZINC000059303058	570655181	/nfs/dbraw/zinc/65/51/81/570655181.db2.gz	SXTJUNRBUYELAU-VXLYETTFSA-N	-1	0	377.238	4.400	40	30		GIEBRM
CCCC(CCC)=N/N=C1\S[C@H](CC(=O)[O-])C(=O)N1c1ccc(C)cc1	ZINC000059475402	570657896	/nfs/dbraw/zinc/65/78/96/570657896.db2.gz	YXDRKDQYXFHKOZ-BSBNDGSWSA-N	-1	0	375.494	4.230	40	30		GIEBRM
O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1cccc2ccccc21	ZINC000408538182	231055134	/nfs/dbraw/zinc/05/51/34/231055134.db2.gz	YYQNADGTHNNWEE-KRWDZBQOSA-N	-1	0	391.814	4.095	40	30		GIEBRM
COc1cc(/C=N\c2cccc(O)c2)ccc1OCc1cccc(C(=O)[O-])c1	ZINC000408847477	533484793	/nfs/dbraw/zinc/48/47/93/533484793.db2.gz	NDDUPKLAFSRKCY-QRVIBDJDSA-N	-1	0	377.396	4.429	40	30		GIEBRM
Cc1nc(N)c(C#N)c(-c2ccc([O-])c(Br)c2)c1-c1ccccc1	ZINC000408977413	533593664	/nfs/dbraw/zinc/59/36/64/533593664.db2.gz	DFTDXCBJNVPMGD-UHFFFAOYSA-N	-1	0	380.245	4.476	40	30		GIEBRM
C=CCSc1nnc([N-]S(=O)(=O)c2cc(C(C)C)c(OC)cc2C)s1	ZINC000222606999	519090696	/nfs/dbraw/zinc/09/06/96/519090696.db2.gz	CKZBXBOSWXORIA-UHFFFAOYSA-N	-1	0	399.563	4.057	40	30		GIEBRM
O=C([O-])c1cc(/N=C\c2cccn2-c2cccc(Br)c2)ccc1O	ZINC000409020792	534540886	/nfs/dbraw/zinc/54/08/86/534540886.db2.gz	TYKFZCSWYJQYAP-JAIQZWGSSA-N	-1	0	385.217	4.394	40	30		GIEBRM
COc1cc(C=NNc2ccc(C(=O)[O-])cc2)ccc1OCc1ccccc1	ZINC000032227848	570510273	/nfs/dbraw/zinc/51/02/73/570510273.db2.gz	ZPCNIQYOILKRAP-UCQKPKSFSA-N	-1	0	376.412	4.418	40	30		GIEBRM
Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=N\NC(=S)Nc2ccccc2)o1	ZINC000408960501	231135791	/nfs/dbraw/zinc/13/57/91/231135791.db2.gz	MLVWILNPASCITO-MTJSOVHGSA-N	-1	0	379.441	4.274	40	30		GIEBRM
C=CCOc1ccccc1/C=C1\SC(=S)N([C@@H](CCCC)C(=O)[O-])C1=O	ZINC000005371425	212081539	/nfs/dbraw/zinc/08/15/39/212081539.db2.gz	VNTRXWNHAYUPNL-QXPQOBGOSA-N	-1	0	391.514	4.096	40	30		GIEBRM
N#CCCN1N=C(c2ccccc2)/C(=C/c2cc(Cl)c([O-])c(Cl)c2)C1=O	ZINC000013914408	221293025	/nfs/dbraw/zinc/29/30/25/221293025.db2.gz	WCRNUGSBNVJVBK-ZROIWOOFSA-N	-1	0	386.238	4.243	40	30		GIEBRM
COC(=O)c1ccccc1/N=C\c1c2c(cc([N+](=O)[O-])c1[O-])oc1c2CCCC1	ZINC000016194286	221358757	/nfs/dbraw/zinc/35/87/57/221358757.db2.gz	CJRFWNSRQQJIDS-JJFYIABZSA-N	-1	0	394.383	4.463	40	30		GIEBRM
COc1cc(/C=N\c2ccccc2O)ccc1OCc1cccc(C(=O)[O-])c1	ZINC000408819680	533484473	/nfs/dbraw/zinc/48/44/73/533484473.db2.gz	RDPUWGHXUFIVGO-QRVIBDJDSA-N	-1	0	377.396	4.429	40	30		GIEBRM
[O-]c1c(Cl)cc(Br)cc1/C=N/c1ccccc1N1CCOCC1	ZINC000032115091	526323697	/nfs/dbraw/zinc/32/36/97/526323697.db2.gz	PGCWAFJCLNFBEZ-RGVLZGJSSA-N	-1	0	395.684	4.395	40	30		GIEBRM
CC(C)/N=C1\S/C(=C/c2cc(Cl)cc([N+](=O)[O-])c2[O-])C(=O)N1C(C)C	ZINC000409202219	527387008	/nfs/dbraw/zinc/38/70/08/527387008.db2.gz	QHBAFYCJDFTTHF-JTGLAQNZSA-N	-1	0	383.857	4.043	40	30		GIEBRM
CC(C)c1ccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc1	ZINC000408740789	528057019	/nfs/dbraw/zinc/05/70/19/528057019.db2.gz	ICWFSPOSIZDTJY-CBVHTYNASA-N	-1	0	399.903	4.230	40	30		GIEBRM
CCN1C(=O)/C(=C\c2c[nH]c3ccccc23)S/C1=N\c1cccc(C(=O)[O-])c1	ZINC000409054511	528944490	/nfs/dbraw/zinc/94/44/90/528944490.db2.gz	AXKCODGATGZDQM-UXTWZOPHSA-N	-1	0	391.452	4.490	40	30		GIEBRM
CC(=O)OCC1=CC(=O)C[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC[C@H](C)CC(=O)[O-]	ZINC000253388356	560039464	/nfs/dbraw/zinc/03/94/64/560039464.db2.gz	OLDFOHABNQZMKB-PKFVECCOSA-N	-1	0	378.509	4.398	40	30	biogenic,in-vitro	GIEBRM
CC(=O)O[C@@H]1C[C@H]2C(C)(C)CCC[C@]2(C)[C@@H]2C(=O)C(=O)C(C(C)C)=C([O-])[C@H]12	ZINC000004879289	570414772	/nfs/dbraw/zinc/41/47/72/570414772.db2.gz	GZGFNUROSGAIJU-KYSYBXFISA-N	-1	0	376.493	4.007	40	30		GIEBRM
CCc1nnc(C2=C([O-])C(=Cc3cc(Cl)ccc3OC)SC2=N)s1	ZINC000135863620	570492864	/nfs/dbraw/zinc/49/28/64/570492864.db2.gz	GIJHBFPGKDFVET-YKWRUIJSSA-N	-1	0	379.894	4.180	40	30		GIEBRM
[O-]c1c(Cl)cc(Br)cc1/C=N\c1ccc(N2CCOCC2)cc1	ZINC000107142665	570755013	/nfs/dbraw/zinc/75/50/13/570755013.db2.gz	MQEGMSPGABXAMS-JAIQZWGSSA-N	-1	0	395.684	4.395	40	30		GIEBRM
O=C([O-])C(C(=O)/C=C/c1ccc(Br)s1)=C1SCCCS1	ZINC000062716099	823645057	/nfs/dbraw/zinc/64/50/57/823645057.db2.gz	AATFLRXVRGBDMO-DUXPYHPUSA-N	-1	0	391.333	4.259	40	30		GIEBRM
Cc1cc([N+](=O)[O-])ccc1/N=C\c1cc([N+](=O)[O-])cc(Br)c1[O-]	ZINC000409108261	231162941	/nfs/dbraw/zinc/16/29/41/231162941.db2.gz	SYDFSJZKOCSMQB-APSNUPSMSA-N	-1	0	380.154	4.030	40	30		GIEBRM
Cc1ccccc1-n1nc(C(=O)[O-])c(/C=C\c2ccc(C(C)C)cc2)c(C#N)c1=O	ZINC000409203782	231179456	/nfs/dbraw/zinc/17/94/56/231179456.db2.gz	ZFLPPRVKVKDKSX-RAXLEYEMSA-N	-1	0	399.450	4.405	40	30		GIEBRM
CCc1ccccc1/N=C1\S/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)C(=O)N1C	ZINC000408913678	529563777	/nfs/dbraw/zinc/56/37/77/529563777.db2.gz	NILFRDQYSWQZCR-KRICTJEJSA-N	-1	0	383.429	4.097	40	30		GIEBRM
C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000012879186	212149923	/nfs/dbraw/zinc/14/99/23/212149923.db2.gz	VUVNLXFEGKNTAK-AXPKERNXSA-N	-1	0	375.509	4.157	40	30		GIEBRM
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H]([NH3+])COP(=O)([O-])[O-]	ZINC000036178158	519986946	/nfs/dbraw/zinc/98/69/46/519986946.db2.gz	DUYSYHSSBDVJSM-NVGHFZOBSA-N	-1	0	379.478	4.041	40	30	endogenous,in-man	GIEBRM
CCCN1C(=O)/C(=C\c2ccc(OCC(=O)[O-])cc2)S/C1=N\c1ccccc1	ZINC000408914768	528163175	/nfs/dbraw/zinc/16/31/75/528163175.db2.gz	XNQNOSWBJYYIPT-DLTWUOELSA-N	-1	0	396.468	4.164	40	30		GIEBRM
CC(=O)O[C@@H]1C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]2C(=O)C(=O)C(C(C)C)=C([O-])[C@H]12	ZINC000004879294	570414700	/nfs/dbraw/zinc/41/47/00/570414700.db2.gz	GZGFNUROSGAIJU-WBDVRUJRSA-N	-1	0	376.493	4.007	40	30		GIEBRM
CCC(=O)Nc1ccc(/N=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])cc1	ZINC000005950718	570463051	/nfs/dbraw/zinc/46/30/51/570463051.db2.gz	IWVDMFZRILIPFS-GIJQJNRQSA-N	-1	0	392.209	4.162	40	30		GIEBRM
N#CC(=C([O-])C(=O)NC1C2CC3CC(C2)CC1C3)c1c(Cl)cccc1Cl	ZINC000006500122	570481926	/nfs/dbraw/zinc/48/19/26/570481926.db2.gz	UORPQFNFXXOTQB-UKITTYSFSA-N	-1	0	391.298	4.111	40	30		GIEBRM
CCc1nnc(C2=C([O-])C(=Cc3ccc(Br)cc3)SC2=N)s1	ZINC000137199449	570498474	/nfs/dbraw/zinc/49/84/74/570498474.db2.gz	PGSOGFPVEFKIJS-LNYDFZRASA-N	-1	0	394.319	4.281	40	30		GIEBRM
CCN1C(=O)/C(=C\c2ccc(N(C)C)cc2)S/C1=N\c1ccc(C(=O)[O-])cc1	ZINC000035657244	570542011	/nfs/dbraw/zinc/54/20/11/570542011.db2.gz	BGIBOYUTKAOQJD-DLTWUOELSA-N	-1	0	395.484	4.075	40	30		GIEBRM
CCCOc1cccc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)c1	ZINC000409052920	570695715	/nfs/dbraw/zinc/69/57/15/570695715.db2.gz	DZEHBNTVXOJIGN-WBCKRXDOSA-N	-1	0	396.468	4.407	40	30		GIEBRM
Cc1cc(C=NNc2ccc([N+](=O)[O-])cc2)c(C)n1-c1cc(C(=O)[O-])ccc1C	ZINC000408909228	231129270	/nfs/dbraw/zinc/12/92/70/231129270.db2.gz	FTSWZTXQEGRLDM-UUYOSTAYSA-N	-1	0	392.415	4.455	40	30		GIEBRM
O=C([O-])c1ccc(-c2ccc(/C=N/c3ccc(N4CCOCC4)cc3)o2)cc1	ZINC000408931245	231133310	/nfs/dbraw/zinc/13/33/10/231133310.db2.gz	IXLQWWZSKFHQCV-HZHRSRAPSA-N	-1	0	376.412	4.232	40	30		GIEBRM
N#Cc1c2[nH]c(=O)cc([O-])c2sc1SCc1ccc(Br)cc1	ZINC000004945407	220798045	/nfs/dbraw/zinc/79/80/45/220798045.db2.gz	VWFNDNVLBFTLHV-UHFFFAOYSA-N	-1	0	393.287	4.222	40	30		GIEBRM
COc1cccc(/C=N\c2ccc(C)cc2Br)c1O[C@@H](C)C(=O)[O-]	ZINC000409235129	533390075	/nfs/dbraw/zinc/39/00/75/533390075.db2.gz	ALZHJWJZPHCSBG-XGTDKWECSA-N	-1	0	392.249	4.369	40	30		GIEBRM
COc1cc(/C=N\c2ccc3c(c2)OCO3)ccc1OCc1ccc(C(=O)[O-])o1	ZINC000409384853	533484260	/nfs/dbraw/zinc/48/42/60/533484260.db2.gz	FOHWOVNBBWZIRC-YVNNLAQVSA-N	-1	0	395.367	4.045	40	30		GIEBRM
C=CCOc1ccc(C=C2SC(Nc3cc(C(=O)[O-])ccc3C)=NC2=O)cc1	ZINC000054164388	519016051	/nfs/dbraw/zinc/01/60/51/519016051.db2.gz	UHANGNRACVOFDC-WQRHYEAKSA-N	-1	0	394.452	4.340	40	30		GIEBRM
CC(=O)OCC1=CC(=O)C[C@H]2[C@@]1(C)CC[C@H](C)[C@]2(C)CC[C@@H](C)CC(=O)[O-]	ZINC000035464047	519755739	/nfs/dbraw/zinc/75/57/39/519755739.db2.gz	OLDFOHABNQZMKB-GLIMYMAESA-N	-1	0	378.509	4.398	40	30	biogenic,in-vitro	GIEBRM
C=CCOc1ccc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc1	ZINC000059136017	526832677	/nfs/dbraw/zinc/83/26/77/526832677.db2.gz	VDPXEIYPLIQKPY-NTCAYCPXSA-N	-1	0	382.416	4.062	40	30		GIEBRM
C=CCOc1ccc2ccccc2c1/C=C1\C(=O)[N-]C(=O)N(c2ccccc2)C1=O	ZINC000408804183	526895823	/nfs/dbraw/zinc/89/58/23/526895823.db2.gz	CXASWTURPJQDKE-HMMYKYKNSA-N	-1	0	398.418	4.071	40	30		GIEBRM
O=c1oc2ccccc2c([O-])c1C1=N/C(=N/N=Cc2ccc(Cl)cc2)SC1	ZINC000016952462	527499454	/nfs/dbraw/zinc/49/94/54/527499454.db2.gz	SRJBDQQFADAFDI-PRDCXMMOSA-N	-1	0	397.843	4.078	40	30		GIEBRM
CCCC(=O)Nc1ccc(Cl)c(/N=C/c2cc([N+](=O)[O-])cc(OC)c2[O-])c1	ZINC000006263826	527960541	/nfs/dbraw/zinc/96/05/41/527960541.db2.gz	JOKCQGLMWTYLAS-KEBDBYFISA-N	-1	0	391.811	4.452	40	30		GIEBRM
CCCOc1ccccc1/C=C1/S/C(=N\c2ccc(C(=O)[O-])cc2)N(C)C1=O	ZINC000409059588	528767593	/nfs/dbraw/zinc/76/75/93/528767593.db2.gz	SHFOCYVBEAUJPT-DLTWUOELSA-N	-1	0	396.468	4.407	40	30		GIEBRM
CC/N=C1/S/C(=C/c2cc(Cl)c([O-])c(Br)c2)C(=O)N1CC	ZINC000408929876	528829596	/nfs/dbraw/zinc/82/95/96/528829596.db2.gz	PECFTZPRDWPMKK-SQNOIRBYSA-N	-1	0	389.702	4.120	40	30		GIEBRM
Cc1c(/N=C/c2cc(Br)c(N3CCCC3)o2)cccc1C(=O)[O-]	ZINC000059678348	570660862	/nfs/dbraw/zinc/66/08/62/570660862.db2.gz	YNRVRFWEHUHLBL-VXLYETTFSA-N	-1	0	377.238	4.400	40	30		GIEBRM
O=[N+]([O-])c1ccc([O-])c(/N=C/c2cc(Br)c(N3CCCC3)o2)c1	ZINC000059678421	570660874	/nfs/dbraw/zinc/66/08/74/570660874.db2.gz	BARDDHGFTNGNFU-RQZCQDPDSA-N	-1	0	380.198	4.007	40	30		GIEBRM
Cc1cc(/C=N/Cc2ccc(C(=O)[O-])cc2)c(C)n1-c1cccc([N+](=O)[O-])c1	ZINC000408774240	570682692	/nfs/dbraw/zinc/68/26/92/570682692.db2.gz	BNSXRIOSKSIJQE-LPYMAVHISA-N	-1	0	377.400	4.320	40	30		GIEBRM
COc1cc(/C=N/N(c2ccccc2)c2ccccc2)ccc1OCC(=O)[O-]	ZINC000005357637	570732581	/nfs/dbraw/zinc/73/25/81/570732581.db2.gz	WIFBKSABILDGGL-HZHRSRAPSA-N	-1	0	376.412	4.331	40	30		GIEBRM
N#Cc1c(SCCCC(=O)c2ccc(F)cc2)sc2c1[nH]c(=O)cc2[O-]	ZINC000004945719	220797972	/nfs/dbraw/zinc/79/79/72/220797972.db2.gz	ADJAFPBRGGAFFZ-UHFFFAOYSA-N	-1	0	388.445	4.061	40	30		GIEBRM
COc1cccc(/C=N/c2ccc(Br)cc2)c1O[C@H](C)C(=O)[O-]	ZINC000409236512	533389991	/nfs/dbraw/zinc/38/99/91/533389991.db2.gz	RRDPRKVYEHXYLD-VURRPDKYSA-N	-1	0	378.222	4.060	40	30		GIEBRM
COc1cc(/C=N\c2ccccc2O)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000408965019	533483941	/nfs/dbraw/zinc/48/39/41/533483941.db2.gz	FRFDEOWZGALDTI-QRVIBDJDSA-N	-1	0	377.396	4.429	40	30		GIEBRM
Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1N=Nc1c(Cl)cccc1Cl	ZINC000013574720	520895456	/nfs/dbraw/zinc/89/54/56/520895456.db2.gz	YMHOJTZDYOFRRB-RGEXLXHISA-N	-1	0	392.202	4.092	40	30		GIEBRM
O=C([O-])c1cc(/N=C\c2cccn2-c2ccc(Br)cc2)ccc1O	ZINC000408851599	534540863	/nfs/dbraw/zinc/54/08/63/534540863.db2.gz	DEMYFARFDHOYPH-JAIQZWGSSA-N	-1	0	385.217	4.394	40	30		GIEBRM
O=C([O-])c1ccc(NN=Cc2cccc(OC(=O)c3ccccc3F)c2)cc1	ZINC000408955173	534543940	/nfs/dbraw/zinc/54/39/40/534543940.db2.gz	OEENGLILEZDOBO-YDZHTSKRSA-N	-1	0	378.359	4.189	40	30		GIEBRM
COc1cccc(/C=N\c2ccccc2[N-]S(=O)(=O)c2ccc(C)cc2)c1O	ZINC000104104026	525778541	/nfs/dbraw/zinc/77/85/41/525778541.db2.gz	ZGHZQDIFNXNVEW-HMAPJEAMSA-N	-1	0	396.468	4.261	40	30		GIEBRM
O=C1C(=O)N(c2nccs2)[C@@H](c2ccccc2F)C1=C([O-])c1cccs1	ZINC000085409758	526834061	/nfs/dbraw/zinc/83/40/61/526834061.db2.gz	VEQRNKMQFFRFGL-AWEZNQCLSA-N	-1	0	386.429	4.127	40	30		GIEBRM
O=c1oc2ccccc2c([O-])c1C1=N/C(=N\N=Cc2ccc(Cl)cc2)SC1	ZINC000017175496	527499878	/nfs/dbraw/zinc/49/98/78/527499878.db2.gz	SRJBDQQFADAFDI-AGZBKSAHSA-N	-1	0	397.843	4.078	40	30		GIEBRM
CCCCOC(=O)c1ccc(/N=C/c2ccc(O[C@@H](C)C(=O)[O-])c(OC)c2)cc1	ZINC000409013991	528565107	/nfs/dbraw/zinc/56/51/07/528565107.db2.gz	OJIJLGRBEIGPCV-FVQJWRHTSA-N	-1	0	399.443	4.255	40	30		GIEBRM
C/C(=N/NC(=S)Nc1ccc(C)cc1C)c1ccc(OCCCC(=O)[O-])cc1	ZINC000033788357	570409377	/nfs/dbraw/zinc/40/93/77/570409377.db2.gz	JYHWZLVMEAZLMZ-KQWNVCNZSA-N	-1	0	399.516	4.258	40	30		GIEBRM
CCOc1cc(C=C2SC(=N)C(c3nccs3)=C2[O-])cc(Cl)c1O	ZINC000135934993	570493651	/nfs/dbraw/zinc/49/36/51/570493651.db2.gz	HITPHDHONRNZNT-HWWZCSJCSA-N	-1	0	380.878	4.319	40	30		GIEBRM
CC(C)Oc1cccc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)c1	ZINC000409052795	570695607	/nfs/dbraw/zinc/69/56/07/570695607.db2.gz	IDIMPVAVNDXROA-ZIKOHYJISA-N	-1	0	396.468	4.406	40	30		GIEBRM
Cc1cc(/C=N\c2cc(C(=O)[O-])ccc2C)c(C)n1NC(=O)c1ccccc1	ZINC000409212779	231181068	/nfs/dbraw/zinc/18/10/68/231181068.db2.gz	RDTYSHHJSGTBGT-QRVIBDJDSA-N	-1	0	375.428	4.246	40	30		GIEBRM
CCc1ccccc1/N=C1\S/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)C(=O)N1CC	ZINC000408912747	529563942	/nfs/dbraw/zinc/56/39/42/529563942.db2.gz	LRMGQTUKOIHMIO-KDWIEBRMSA-N	-1	0	397.456	4.487	40	30		GIEBRM
O=C([O-])c1c(F)c(F)c(Oc2c(F)c(F)c(F)c(F)c2F)c(F)c1F	ZINC000001673820	212253570	/nfs/dbraw/zinc/25/35/70/212253570.db2.gz	LKYHSVZYRDQLGY-UHFFFAOYSA-N	-1	0	376.130	4.429	40	30		GIEBRM
C=C(C)C(=O)Nc1ccc([N-]S(=O)(=O)c2ccc([C@@H](C)CC)cc2)c(O)c1	ZINC000004773121	212080249	/nfs/dbraw/zinc/08/02/49/212080249.db2.gz	IONRIMUWPWESAX-AWEZNQCLSA-N	-1	0	388.489	4.221	40	30		GIEBRM
COc1ccc(Br)cc1C=Nn1c(=S)[n-]nc1-c1ccccc1	ZINC000015987735	221353847	/nfs/dbraw/zinc/35/38/47/221353847.db2.gz	ZMNNRHTZYVUDQN-ZDLGFXPLSA-N	-1	0	389.278	4.261	40	30		GIEBRM
COc1cccc(/C=N/c2cccc(Br)c2)c1O[C@@H](C)C(=O)[O-]	ZINC000409230748	533390040	/nfs/dbraw/zinc/39/00/40/533390040.db2.gz	GATJIIMVYQOYJS-VSMYLPJWSA-N	-1	0	378.222	4.060	40	30		GIEBRM
COc1cccc(/C=N/c2ccc(Br)c(C)c2)c1O[C@H](C)C(=O)[O-]	ZINC000409230689	533390195	/nfs/dbraw/zinc/39/01/95/533390195.db2.gz	FMXJJAWHVMYDJL-HMASQMOLSA-N	-1	0	392.249	4.369	40	30		GIEBRM
C/C(=N\NC(=S)Nc1ccc(C)cc1C)c1ccc(OCCCC(=O)[O-])cc1	ZINC000005693749	518463106	/nfs/dbraw/zinc/46/31/06/518463106.db2.gz	JYHWZLVMEAZLMZ-XQNSMLJCSA-N	-1	0	399.516	4.258	40	30		GIEBRM
CCCCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C/CCCC(=O)[O-]	ZINC000059868379	519960298	/nfs/dbraw/zinc/96/02/98/519960298.db2.gz	TVHAZVBUYQMHBC-VLRWBWIZSA-N	-1	0	382.541	4.255	40	30		GIEBRM
Cc1ccc(S(=O)(=O)[N-]c2ccccc2/N=C\c2ccccc2[N+](=O)[O-])cc1	ZINC000104094072	525615290	/nfs/dbraw/zinc/61/52/90/525615290.db2.gz	HOMSXZQIKFFISV-STZFKDTASA-N	-1	0	395.440	4.455	40	30		GIEBRM
Cc1nc2ccccc2n1CCc1n[n-]c(=S)n1N=Cc1ccccc1Cl	ZINC000013409801	527170877	/nfs/dbraw/zinc/17/08/77/527170877.db2.gz	YYGOUWRXXMYUNP-CIAFOILYSA-N	-1	0	396.907	4.377	40	30		GIEBRM
O=c1oc2ccccc2c([O-])c1C1=N/C(=N\N=Cc2ccc(Cl)cc2)SC1	ZINC000017175497	527499903	/nfs/dbraw/zinc/49/99/03/527499903.db2.gz	SRJBDQQFADAFDI-PXRKGDIQSA-N	-1	0	397.843	4.078	40	30		GIEBRM
Cc1sc(NC(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])c(C#N)c1-c1ccc(C)cc1	ZINC000035897683	570472965	/nfs/dbraw/zinc/47/29/65/570472965.db2.gz	QGYCFTTWTKCJOW-PDWMJMLSSA-N	-1	0	392.480	4.365	40	30		GIEBRM
O=C([O-])c1cccc(COc2ccccc2C=C2C(=O)c3ccccc3C2=O)c1	ZINC000006527422	570482597	/nfs/dbraw/zinc/48/25/97/570482597.db2.gz	PPJUXHNVWVLEMO-UHFFFAOYSA-N	-1	0	384.387	4.426	40	30		GIEBRM
COC(=O)c1ccc(/N=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2[O-])cc1	ZINC000008205604	570524208	/nfs/dbraw/zinc/52/42/08/570524208.db2.gz	YZLASFLZFWZQPZ-OEAKJJBVSA-N	-1	0	390.395	4.428	40	30		GIEBRM
O=[N+]([O-])c1ccc([O-])c(/C=N/N=C2/c3ccccc3-c3nc4ccccc4nc32)c1	ZINC000059488022	570658263	/nfs/dbraw/zinc/65/82/63/570658263.db2.gz	QYDFLWSTCNCMKD-MEMCAEINSA-N	-1	0	395.378	4.096	40	30		GIEBRM
COc1ccc(/C=C/C(=O)c2c([O-])c(Br)c(OC)cc2OC)cc1	ZINC000004805177	570897280	/nfs/dbraw/zinc/89/72/80/570897280.db2.gz	ATIOPZIMMBXWPT-RMKNXTFCSA-N	-1	0	393.233	4.077	40	30		GIEBRM
CCN1C(=O)/C(=C\c2ccccc2OC)S/C1=N\c1ccc(C(=O)[O-])cc1	ZINC000035656602	821066067	/nfs/dbraw/zinc/06/60/67/821066067.db2.gz	CSXGSKBKNKXNIW-MSYUKONTSA-N	-1	0	382.441	4.017	40	30		GIEBRM
Cc1ccc(N=C2S/C(=C\c3ccc([O-])c([N+](=O)[O-])c3)C(=O)N2C)cc1C	ZINC000408964321	231137017	/nfs/dbraw/zinc/13/70/17/231137017.db2.gz	QSRKHDNXYFZTFP-CRURURDBSA-N	-1	0	383.429	4.151	40	30		GIEBRM
COc1ccc(/N=C\c2cn(Cc3ccc(C(=O)[O-])o3)c3ccccc23)cn1	ZINC000408543740	533251811	/nfs/dbraw/zinc/25/18/11/533251811.db2.gz	SQIXVNHDPSZLBZ-YVNNLAQVSA-N	-1	0	375.384	4.135	40	30		GIEBRM
COc1cccc(/C=N\c2ccc(Br)cc2C)c1O[C@@H](C)C(=O)[O-]	ZINC000409239854	533389642	/nfs/dbraw/zinc/38/96/42/533389642.db2.gz	RAYRBVVMFFKJLY-XGTDKWECSA-N	-1	0	392.249	4.369	40	30		GIEBRM
O=C([O-])c1cc(/N=C\c2ccccc2I)ccc1Cl	ZINC000408550768	534541285	/nfs/dbraw/zinc/54/12/85/534541285.db2.gz	JVGGWMXJXXATDH-IUXPMGMMSA-N	-1	0	385.588	4.393	40	30		GIEBRM
Cc1cc(N=NCc2ccc(Br)cc2)nc(-c2ccccc2[O-])n1	ZINC000036651849	525048660	/nfs/dbraw/zinc/04/86/60/525048660.db2.gz	URKJIAHPNNBRCJ-JAIQZWGSSA-N	-1	0	383.249	4.366	40	30		GIEBRM
CC(C)Oc1ccccc1/C=C1/S/C(=N\c2cccc(C(=O)[O-])c2)N(C)C1=O	ZINC000409057357	528244478	/nfs/dbraw/zinc/24/44/78/528244478.db2.gz	KYNMNEYOSQAYKG-WBCKRXDOSA-N	-1	0	396.468	4.406	40	30		GIEBRM
CCN1C(=O)/C(=C\c2ccc(OC)cc2C)S/C1=N\c1cccc(C(=O)[O-])c1	ZINC000409058869	528945373	/nfs/dbraw/zinc/94/53/73/528945373.db2.gz	YXRPUWJOOLSYAM-WBCKRXDOSA-N	-1	0	396.468	4.326	40	30		GIEBRM
CC(=O)OCC1=CC(=O)C[C@H]2[C@](C)(CC[C@H](C)CC(=O)[O-])[C@@H](C)CC[C@]12C	ZINC000104648151	560050678	/nfs/dbraw/zinc/05/06/78/560050678.db2.gz	OLDFOHABNQZMKB-DMSUYQCJSA-N	-1	0	378.509	4.398	40	30	biogenic,in-vitro	GIEBRM
CCCc1[n-]n(-c2cccc([N+](=O)[O-])c2)c(=O)c1N=Nc1ccc(Cl)cc1	ZINC000104192067	570298930	/nfs/dbraw/zinc/29/89/30/570298930.db2.gz	XKIGDNJCLLKNHN-HEHNFIMWSA-N	-1	0	385.811	4.219	40	30		GIEBRM
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)[O-]	ZINC000118918373	570352212	/nfs/dbraw/zinc/35/22/12/570352212.db2.gz	CJQNBXFUHQZFOE-XAFQUIJGSA-N	-1	0	388.504	4.295	40	30		GIEBRM
Cc1ccc(S(=O)(=O)[N-]c2ccccc2/N=C\c2ccc([N+](=O)[O-])cc2)cc1	ZINC000016310608	570922019	/nfs/dbraw/zinc/92/20/19/570922019.db2.gz	RKXYCCSNGOPIRU-STZFKDTASA-N	-1	0	395.440	4.455	40	30		GIEBRM
CCCCCOc1ccc(C(=O)C(C)=[N+]([O-])C/C(=N/[O-])c2ccccc2)cc1	ZINC000013102267	818202436	/nfs/dbraw/zinc/20/24/36/818202436.db2.gz	IXBWJUGUZGQTNI-ZSZRHJLVSA-N	-1	0	382.460	4.288	40	30		GIEBRM
Cc1cc(Cl)ccc1N=C1NC(=O)/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)S1	ZINC000408855854	231122912	/nfs/dbraw/zinc/12/29/12/231122912.db2.gz	FIRACSNPLUPRAK-NVNXTCNLSA-N	-1	0	389.820	4.154	40	30		GIEBRM
O=C([O-])c1ccc(-c2ccc(CN=Nc3ccc([N+](=O)[O-])cn3)o2)cc1Cl	ZINC000408748621	231110943	/nfs/dbraw/zinc/11/09/43/231110943.db2.gz	BDGKPVWBEWUTED-UKWGHVSLSA-N	-1	0	386.751	4.047	40	30		GIEBRM
COc1ccc([N+](=O)[O-])cc1-n1c(C)cc(/C=N/c2ccc(C(=O)[O-])cc2)c1C	ZINC000408914418	231130801	/nfs/dbraw/zinc/13/08/01/231130801.db2.gz	PTJGNNWOQKOKRT-WSDLNYQXSA-N	-1	0	393.399	4.460	40	30		GIEBRM
O=S(=O)(Oc1c(Cl)cc(Cl)cc1/C=N/[O-])c1ccc(Cl)cc1	ZINC000409065263	231154308	/nfs/dbraw/zinc/15/43/08/231154308.db2.gz	IMEXZZJZRDPIHA-REZTVBANSA-N	-1	0	380.636	4.223	40	30		GIEBRM
[O-]c1c(Br)cc(C=NNc2ccccc2)c(O)c1Br	ZINC000409179409	231175183	/nfs/dbraw/zinc/17/51/83/231175183.db2.gz	MWELHSMEZUKOFH-FRKPEAEDSA-N	-1	0	386.043	4.069	40	30		GIEBRM
COC(=O)c1ccc(-n2c(C)cc(/C=N/c3ccc(C(=O)[O-])cc3)c2C)cc1	ZINC000408743342	533952449	/nfs/dbraw/zinc/95/24/49/533952449.db2.gz	SEEOKYJATKGALE-YDZHTSKRSA-N	-1	0	376.412	4.330	40	30		GIEBRM
C=C(C)[C@@]1(c2c(C)[n-]n(-c3ccccc3)c2=O)C(C)=NN(c2ccccc2)C1=O	ZINC000102572677	518644191	/nfs/dbraw/zinc/64/41/91/518644191.db2.gz	MPHZLOIHMMVPQQ-OFNKIYASSA-N	-1	0	386.455	4.011	40	30		GIEBRM
C=CCN1C(=O)/C(=C/c2ccc(OC)cc2)S/C1=N/c1ccc(C(=O)[O-])cc1	ZINC000032626624	518825530	/nfs/dbraw/zinc/82/55/30/518825530.db2.gz	MNSKFWZZSVBPNY-VJGKAAADSA-N	-1	0	394.452	4.183	40	30		GIEBRM
CCOc1cc([N+](=O)[O-])cc(/C=N/c2cccc(NC(=O)c3ccco3)c2)c1[O-]	ZINC000000802233	520787512	/nfs/dbraw/zinc/78/75/12/520787512.db2.gz	MMKMELBZWMBLNW-CIAFOILYSA-N	-1	0	395.371	4.295	40	30		GIEBRM
Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1N=Nc1ccc(Cl)cc1Cl	ZINC000013400001	520894751	/nfs/dbraw/zinc/89/47/51/520894751.db2.gz	DHJFEMYPTHRWBS-HKWRFOASSA-N	-1	0	392.202	4.092	40	30		GIEBRM
Cc1cccc(-n2nc(C(=O)[O-])c(/C=C\c3ccc(C(C)C)cc3)c(C#N)c2=O)c1	ZINC000409194403	534568019	/nfs/dbraw/zinc/56/80/19/534568019.db2.gz	BJBAJXBHJOEZCN-XFXZXTDPSA-N	-1	0	399.450	4.405	40	30		GIEBRM
Cc1cccc(C)c1N=C1S/C(=C\c2ccc([O-])c([N+](=O)[O-])c2)C(=O)N1C	ZINC000408964822	534672780	/nfs/dbraw/zinc/67/27/80/534672780.db2.gz	SOQDLTIOPZVQBK-YRXZHPSBSA-N	-1	0	383.429	4.151	40	30		GIEBRM
COc1ccc(/N=C\c2ccc(OCc3cccc(C(=O)[O-])c3)c(OC)c2)cn1	ZINC000096476513	523472243	/nfs/dbraw/zinc/47/22/43/523472243.db2.gz	QMYTZYKXCDWDMH-FMCGGJTJSA-N	-1	0	392.411	4.127	40	30		GIEBRM
O=C1Nc2ccccc2Oc2ccc(/N=C/c3cc([N+](=O)[O-])ccc3[O-])cc21	ZINC000408721812	534803746	/nfs/dbraw/zinc/80/37/46/534803746.db2.gz	ZHTUTVVQQKWBLM-SRZZPIQSSA-N	-1	0	375.340	4.409	40	30		GIEBRM
Cc1ccc(N=Nc2c(-c3ccccc3)[n-]n(-c3ccc([N+](=O)[O-])cc3)c2=O)cc1	ZINC000101654481	524914817	/nfs/dbraw/zinc/91/48/17/524914817.db2.gz	KCHIJMWWLUNRIY-FLFQWRMESA-N	-1	0	399.410	4.122	40	30		GIEBRM
Cc1cc([N+](=O)[O-])ccc1/N=C\c1cc(Br)cc([N+](=O)[O-])c1[O-]	ZINC000098064190	525558795	/nfs/dbraw/zinc/55/87/95/525558795.db2.gz	WURLKLSPCJILGB-APSNUPSMSA-N	-1	0	380.154	4.030	40	30		GIEBRM
O=C1C(=O)N(c2nccs2)[C@H](c2ccccc2F)C1=C([O-])c1cccs1	ZINC000085409755	526833031	/nfs/dbraw/zinc/83/30/31/526833031.db2.gz	VEQRNKMQFFRFGL-CQSZACIVSA-N	-1	0	386.429	4.127	40	30		GIEBRM
C=CCOc1cccc([N-]S(=O)(=O)c2ccc(OC)c(Cl)c2Cl)c1	ZINC000408616842	526920616	/nfs/dbraw/zinc/92/06/16/526920616.db2.gz	CHONHOJEVLUTRN-UHFFFAOYSA-N	-1	0	388.272	4.368	40	30		GIEBRM
CC(C)Oc1cccc(/C=C2/S/C(=N\c3ccc(C(=O)[O-])cc3)N(C)C2=O)c1	ZINC000409057403	528213874	/nfs/dbraw/zinc/21/38/74/528213874.db2.gz	PKZBTIAAWBQWOK-WBCKRXDOSA-N	-1	0	396.468	4.406	40	30		GIEBRM
CCOc1cccc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)c1	ZINC000409061224	528626256	/nfs/dbraw/zinc/62/62/56/528626256.db2.gz	CABWIMONOKVFMS-OUYOUGTCSA-N	-1	0	382.441	4.017	40	30		GIEBRM
CCN1C(=O)/C(=C\c2cc([O-])ccc2[N+](=O)[O-])S/C1=N/c1ccc(F)cc1	ZINC000409228818	528944879	/nfs/dbraw/zinc/94/48/79/528944879.db2.gz	FOZQVSPFFDBDKN-WOLOTKMDSA-N	-1	0	387.392	4.063	40	30		GIEBRM
N#Cc1c2[nH]c(=O)cc([O-])c2sc1SCc1cccc(C(F)(F)F)c1	ZINC000004945401	570376954	/nfs/dbraw/zinc/37/69/54/570376954.db2.gz	GAQRPQIFHKIHKF-UHFFFAOYSA-N	-1	0	382.388	4.478	40	30		GIEBRM
CC/N=C1\S/C(=C\c2ccc(-c3cccc(C(=O)[O-])c3C)o2)C(=O)N1CC	ZINC000059104999	570649755	/nfs/dbraw/zinc/64/97/55/570649755.db2.gz	CKQCOLZYDYXKMR-ICSPAVNMSA-N	-1	0	384.457	4.265	40	30		GIEBRM
C=CCc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)ccc1OCC	ZINC000059135508	570650288	/nfs/dbraw/zinc/65/02/88/570650288.db2.gz	FPFBHDFJNFCFTA-QGOAFFKASA-N	-1	0	394.402	4.460	40	30		GIEBRM
Cc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(O[C@H](C)C(=O)[O-])cc3)S2)c(C)c1	ZINC000059248641	570652566	/nfs/dbraw/zinc/65/25/66/570652566.db2.gz	SCOVLXODMDLQMZ-JVVDOCDTSA-N	-1	0	396.468	4.047	40	30		GIEBRM
COC(=O)c1ccccc1C([O-])=C(C(c1ccccc1)c1ccccc1)[N+](=O)[O-]	ZINC000008205792	570765355	/nfs/dbraw/zinc/76/53/55/570765355.db2.gz	LYAMKHPZLQUGHE-NRFANRHFSA-N	-1	0	389.407	4.133	40	30		GIEBRM