smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc2ncc(C#N)c(Nc3cc([O-])c(Cl)cc3Cl)c2cc1OC	ZINC000013470100	210062683	/nfs/dbraw/zinc/06/26/83/210062683.db2.gz	DOMGAYADDAXWHW-UHFFFAOYSA-N	-1	0	390.226	4.880	1	30		GJEFRM
COc1ccc2nc(N=Cc3c(C)[n-]n(-c4ccc(C)cc4C)c3=O)sc2c1	ZINC000008829040	204291853	/nfs/dbraw/zinc/29/18/53/204291853.db2.gz	OKKURQRECMDHCG-SSDVNMTOSA-N	-1	0	392.484	4.872	1	30		GJEFRM
CCCCC[C@@H](C=C[C@H]1C(=O)C=C[C@H]1C/C=C\CCCC(=O)[O-])OC(C)=O	ZINC000100616221	211388157	/nfs/dbraw/zinc/38/81/57/211388157.db2.gz	QXVRPXHRTGRTCF-OIDTUUOXSA-N	-1	0	376.493	4.627	3	30		GJEFRM
N#Cc1c(=O)[n-]c(-c2ccc(Br)cc2)cc1-c1cccc(Cl)c1	ZINC000013920489	210096005	/nfs/dbraw/zinc/09/60/05/210096005.db2.gz	USVPPSZILKDXEV-UHFFFAOYSA-N	-1	0	385.648	4.996	1	30		GJEFRM
O=C([O-])C[C@@H](Cc1ccc(F)cc1)C(=O)c1ccc(C#Cc2ccccc2)cc1	ZINC000013679396	209164629	/nfs/dbraw/zinc/16/46/29/209164629.db2.gz	QDDDNZKRPVNLGQ-JOCHJYFZSA-N	-1	0	386.422	4.742	1	30		GJEFRM
O=C([O-])c1ccccc1C#CCO[C@H](c1cccs1)c1cccnc1Cl	ZINC000103259582	209143182	/nfs/dbraw/zinc/14/31/82/209143182.db2.gz	RBDHFUSBVFFGSL-SFHVURJKSA-N	-1	0	383.856	4.652	1	30		GJEFRM
COc1ccccc1[C@@H](CCCCCC(=O)[O-])C1=C(C)C(=O)C(C)=C(C)C1=O	ZINC000043242475	210807910	/nfs/dbraw/zinc/80/79/10/210807910.db2.gz	ZJXAEZJVLIGRAH-GOSISDBHSA-N	-1	0	384.472	4.619	1	30		GJEFRM
O=C([O-])c1cc(F)ccc1N=CC1=NC(c2ccc(C(F)(F)F)cc2)OC1=O	ZINC000013588218	210070699	/nfs/dbraw/zinc/07/06/99/210070699.db2.gz	IJJIBGSVTWXIMJ-LIMNOBDPSA-N	-1	0	394.280	4.654	1	30		GJEFRM
O=C([O-])[C@H]1C[C@H](NC(=S)Nc2ccccc2)c2c(Cl)cc(Cl)cc2N1	ZINC000013455332	210061734	/nfs/dbraw/zinc/06/17/34/210061734.db2.gz	NXURUXHHGGAABF-UONOGXRCSA-N	-1	0	396.299	4.701	1	30		GJEFRM
Cc1nn(-c2ccccc2)c(Cl)c1C=NNc1ccc(Cl)c(C(=O)[O-])c1	ZINC000013138521	527546957	/nfs/dbraw/zinc/54/69/57/527546957.db2.gz	KWAMLKJCMIPJPG-FBHDLOMBSA-N	-1	0	389.242	4.632	1	30		GJEFRM
O=C([O-])c1ccc(C#CCCO)cc1SCc1ccc(Cl)c(Cl)c1	ZINC000073139326	212059845	/nfs/dbraw/zinc/05/98/45/212059845.db2.gz	LYKDQGOGGHKHLP-UHFFFAOYSA-N	-1	0	381.280	4.718	1	30	in-vitro	GJEFRM
C=CC(C)(C)C1C(=O)CC(=O)C2=C([O-])c3c(cc(O)c(O)c3CC=C(C)C)O[C@@H]21	ZINC000040892979	212043306	/nfs/dbraw/zinc/04/33/06/212043306.db2.gz	RAIAMYMZPGRUDU-AVRDEDQJSA-N	-1	0	398.455	4.646	1	30	in-vivo	GJEFRM
O=C([O-])C[C@H](Cc1ccc(F)cc1)C(=O)c1ccc(C#Cc2ccccc2)cc1	ZINC000013679398	209163063	/nfs/dbraw/zinc/16/30/63/209163063.db2.gz	QDDDNZKRPVNLGQ-QFIPXVFZSA-N	-1	0	386.422	4.742	1	30		GJEFRM
CCCCCCCCCCOc1ccc(OCC(=O)CSCC(=O)[O-])cc1	ZINC000036144278	205007386	/nfs/dbraw/zinc/00/73/86/205007386.db2.gz	CBWVFYDKISWZQB-UHFFFAOYSA-N	-1	0	396.549	4.972	1	30		GJEFRM
N#Cc1c(=O)[n-]c(SCc2ccc([N+](=O)[O-])cc2)nc1-c1ccc(Cl)cc1	ZINC000049037011	205124804	/nfs/dbraw/zinc/12/48/04/205124804.db2.gz	WLKIAUCQKBNLKE-UHFFFAOYSA-N	-1	0	398.831	4.575	1	30		GJEFRM
Cc1ccc(-c2cc(-c3cc(Br)ccc3O)[n-]c(=O)c2C#N)s1	ZINC000063539353	205186268	/nfs/dbraw/zinc/18/62/68/205186268.db2.gz	JRLSUZIPUYDUKX-UHFFFAOYSA-N	-1	0	387.258	4.831	1	30		GJEFRM
C=CC(C)(C)C1C(=O)C[C@@H]2Oc3cc(O)c(O)c(CC=C(C)C)c3C([O-])=C2C1=O	ZINC000040891558	206195444	/nfs/dbraw/zinc/19/54/44/206195444.db2.gz	NPMCLEVYSPMWBQ-FUHWJXTLSA-N	-1	0	398.455	4.646	1	30		GJEFRM
COc1cccc(C#Cc2c3cc(C(=O)[O-])c(O)cc3oc2-c2ccccc2)c1	ZINC000095595050	206217192	/nfs/dbraw/zinc/21/71/92/206217192.db2.gz	LMUDZCADMSVBHA-UHFFFAOYSA-N	-1	0	384.387	4.912	1	30		GJEFRM
O=C([O-])CCCCO/N=C(\[C@@H](Cc1ccccc1)n1ccnc1)C1CCCCC1	ZINC000013738898	210085822	/nfs/dbraw/zinc/08/58/22/210085822.db2.gz	LBMBJNYANOLTNM-VXJVBQPQSA-N	-1	0	397.519	4.875	1	30		GJEFRM
Cc1nc(COc2ccc([C@H](O/N=C/C(=O)[O-])C3CCCCC3)cc2)cs1	ZINC000013557822	210066594	/nfs/dbraw/zinc/06/65/94/210066594.db2.gz	HREYLLCLQUYOBL-YUSOBQLHSA-N	-1	0	388.489	4.739	1	30		GJEFRM
Cn1c(Br)c(C#N)c(-c2ccc(-c3ccccc3)cc2)c1C(=O)[O-]	ZINC000038147786	205035388	/nfs/dbraw/zinc/03/53/88/205035388.db2.gz	GBUJJYBSRJRTJJ-UHFFFAOYSA-N	-1	0	381.229	4.691	1	30		GJEFRM
O=C1C(=O)C(Cc2ccc(OCc3ccccc3F)cc2)=C([O-])c2ccccc21	ZINC000040937161	205076122	/nfs/dbraw/zinc/07/61/22/205076122.db2.gz	HUXVLJGHSSRDSZ-UHFFFAOYSA-N	-1	0	388.394	4.839	1	30		GJEFRM
C=CC(C)(C)c1c([O-])c2c(O)c3ccc([O-])c(O)c3oc-2c(CC=C(C)C)c1=O	ZINC000005849308	209190834	/nfs/dbraw/zinc/19/08/34/209190834.db2.gz	INSDJDFCZJWKAI-UHFFFAOYSA-N	-1	0	396.439	4.741	1	30	in-vitro	GJEFRM
COc1cc(-c2c(C#N)c(SC(C)C)sc2C(=O)[O-])cc(OC)c1OC	ZINC000169329721	205828119	/nfs/dbraw/zinc/82/81/19/205828119.db2.gz	ADDBLBULCSGDJR-UHFFFAOYSA-N	-1	0	393.486	4.511	1	30		GJEFRM
COc1ccccc1[C@H](CCCCCC(=O)[O-])C1=C(C)C(=O)C(C)=C(C)C1=O	ZINC000100820212	211392855	/nfs/dbraw/zinc/39/28/55/211392855.db2.gz	ZJXAEZJVLIGRAH-SFHVURJKSA-N	-1	0	384.472	4.619	1	30		GJEFRM
CCC[C@@]12CCC(C(C)=O)=C1c1c(cc(OCC(=O)[O-])c(Cl)c1Cl)C2	ZINC000027898990	210519057	/nfs/dbraw/zinc/51/90/57/210519057.db2.gz	FDRNAUCWYMFWFM-IBGZPJMESA-N	-1	0	383.271	4.936	1	30		GJEFRM
O=c1oc2ccc(-c3ccccc3)cc2c([O-])c1N=Nc1cccc(F)c1Cl	ZINC000072177639	205317457	/nfs/dbraw/zinc/31/74/57/205317457.db2.gz	STGQVEFZTUFRET-PLRJNAJWSA-N	-1	0	394.789	4.716	1	30		GJEFRM
C=CC(C)(C)C1C(=O)CC(=O)C2=C([O-])c3c(cc(O)c(O)c3CC=C(C)C)O[C@@H]21	ZINC000040892974	212042406	/nfs/dbraw/zinc/04/24/06/212042406.db2.gz	RAIAMYMZPGRUDU-GCJKJVERSA-N	-1	0	398.455	4.646	1	30	in-vivo	GJEFRM
O=C([O-])c1ccc(NN=Cc2cn(Cc3ccc(F)cc3)c3ccccc23)cc1	ZINC000013142082	526374036	/nfs/dbraw/zinc/37/40/36/526374036.db2.gz	LDDVZIKVICTNPY-MXAYSNPKSA-N	-1	0	387.414	4.973	1	30		GJEFRM
CC(C)(C)C1CSC(c2ccc(C#CCC[P@@](=O)([O-])O)cc2)SC1	ZINC000026580308	209178070	/nfs/dbraw/zinc/17/80/70/209178070.db2.gz	MBZNSAJBODIJCK-UHFFFAOYSA-N	-1	0	384.503	4.747	1	30		GJEFRM
Cc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(Cl)cc2Cl)cc1Cl	ZINC000028460102	204874912	/nfs/dbraw/zinc/87/49/12/204874912.db2.gz	DZNRLDJRJXFYKU-UHFFFAOYSA-N	-1	0	378.664	4.649	1	30		GJEFRM
C=CCc1cc(-c2n[nH]c(=S)[nH]2)ccc1NN=Nc1ccc(C(=O)[O-])cc1	ZINC000006040693	209141497	/nfs/dbraw/zinc/14/14/97/209141497.db2.gz	QXDJHBQAKYTEPG-UHFFFAOYSA-N	-1	0	380.433	4.672	1	30		GJEFRM
N#Cc1ccc(N2N=C3c4ccc(C(=O)[O-])cc4CC[C@@H]3[C@@H]2C2CCCC2)cc1	ZINC000058468427	205176109	/nfs/dbraw/zinc/17/61/09/205176109.db2.gz	MHNSKVYWFDVXHV-GMAHTHKFSA-N	-1	0	385.467	4.602	1	30		GJEFRM
C=CC(C)(C)C1C(=O)CC(=O)C2=C([O-])c3c(cc(O)c(O)c3CC=C(C)C)O[C@H]21	ZINC000040892977	206195889	/nfs/dbraw/zinc/19/58/89/206195889.db2.gz	RAIAMYMZPGRUDU-PGRDOPGGSA-N	-1	0	398.455	4.646	1	30	in-vivo	GJEFRM
N#CCc1ccc(-c2cc3c(cc2F)c(=O)c2c([O-])nsc2n3C2CC2)cc1	ZINC000028571352	210529475	/nfs/dbraw/zinc/52/94/75/210529475.db2.gz	DQONWIJRCZUCJY-UHFFFAOYSA-N	-1	0	391.427	4.524	1	30		GJEFRM
Cc1ccc(S[C@@]2(CC#Cc3ccc(Cl)cc3)SC(=O)[N-]C2=O)cc1	ZINC000026024983	518189681	/nfs/dbraw/zinc/18/96/81/518189681.db2.gz	RNOFKNJMHCBTMY-IBGZPJMESA-N	-1	0	387.913	4.862	1	30		GJEFRM
S=c1[n-]nc(COc2ccc3c(c2)CCCC3)n1N=Cc1ccc(Cl)cc1	ZINC000006535193	209654956	/nfs/dbraw/zinc/65/49/56/209654956.db2.gz	YXOFVGRHMUFYMG-WSDLNYQXSA-N	-1	0	398.919	4.934	1	30		GJEFRM
C=CC(C)(C)c1cc(O)c(=O)c2c([O-])c3cc4c(c(O)c3oc1-2)OC(C)(C)C=C4	ZINC000014718269	291139536	/nfs/dbraw/zinc/13/95/36/291139536.db2.gz	CDLSCSXOZKFNDL-UHFFFAOYSA-N	-1	0	394.423	4.711	1	30	biogenic,in-vitro	GJEFRM
N#CC(=C([O-])c1cccnc1Cl)c1nc2cc(C(F)(F)F)ccc2s1	ZINC000001861466	209340769	/nfs/dbraw/zinc/34/07/69/209340769.db2.gz	IMXXOKQLFJKJLI-SNVBAGLBSA-N	-1	0	381.766	4.854	1	30		GJEFRM
O=C([O-])CCc1ccc(C#Cc2ccnc(Cl)c2Cc2ccccc2)cc1	ZINC000072118611	206208773	/nfs/dbraw/zinc/20/87/73/206208773.db2.gz	KLPGEXLWBNHHIB-UHFFFAOYSA-N	-1	0	375.855	4.743	1	30		GJEFRM
C=CC(C)(C)C1C(=O)CC(=O)C2=C([O-])c3cc(O)c4c(c3O[C@H]21)C=CC(C)(C)O4	ZINC000040395048	212040612	/nfs/dbraw/zinc/04/06/12/212040612.db2.gz	GEVUXAYJQSUYNH-HRAATJIYSA-N	-1	0	396.439	4.616	1	30		GJEFRM
CC/C(=N\OC1CCCC1)c1cc(Cl)ccc1[N-]S(=O)(=O)C(F)(F)F	ZINC000028976983	210538782	/nfs/dbraw/zinc/53/87/82/210538782.db2.gz	HQLHDQUTSCCWQV-DEDYPNTBSA-N	-1	0	398.834	4.675	1	30		GJEFRM
C=CC(C)(C)C1C(=O)C[C@H]2Oc3cc(O)c(O)c(CC=C(C)C)c3C([O-])=C2C1=O	ZINC000040891557	212043108	/nfs/dbraw/zinc/04/31/08/212043108.db2.gz	NPMCLEVYSPMWBQ-SJLPKXTDSA-N	-1	0	398.455	4.646	1	30		GJEFRM
N#Cc1ccc(N2N=C(c3ccc(C(=O)[O-])cc3)C[C@H]2c2ccc(F)cc2)cc1	ZINC000058541036	205177485	/nfs/dbraw/zinc/17/74/85/205177485.db2.gz	APLCVMGPRRUYPZ-QFIPXVFZSA-N	-1	0	385.398	4.751	1	30		GJEFRM
C=CCc1c(C)nc(-c2ccc(OC)cc2)nc1Nc1ccc(C(=O)[O-])cc1	ZINC000071281656	206209188	/nfs/dbraw/zinc/20/91/88/206209188.db2.gz	KYVOIUJNNSBQDA-UHFFFAOYSA-N	-1	0	375.428	4.631	1	30		GJEFRM
CCCC[C@@]12Cc3cc(OCC(=O)[O-])c(Cl)c(Cl)c3C1=CC(=O)CC2	ZINC000027985193	204864075	/nfs/dbraw/zinc/86/40/75/204864075.db2.gz	ZQEKBHSJGMTDJM-LJQANCHMSA-N	-1	0	383.271	4.936	1	30		GJEFRM
Cc1ccc(C)c(-c2cc(-c3cc(Br)ccc3O)[n-]c(=O)c2C#N)c1	ZINC000028821554	204880896	/nfs/dbraw/zinc/88/08/96/204880896.db2.gz	XTBKZJJSYXEQSS-UHFFFAOYSA-N	-1	0	395.256	4.666	1	30		GJEFRM
C=CC(C)(C)C1C(=O)CC(=O)C2=C([O-])c3cc(O)c4c(c3O[C@@H]21)C=CC(C)(C)O4	ZINC000040395050	206193117	/nfs/dbraw/zinc/19/31/17/206193117.db2.gz	GEVUXAYJQSUYNH-KKSFZXQISA-N	-1	0	396.439	4.616	1	30		GJEFRM
COc1cc(/C=C/C(=O)c2c(C)c(Cl)c(C)cc2[O-])cc(OC)c1OC	ZINC000096924166	211352930	/nfs/dbraw/zinc/35/29/30/211352930.db2.gz	GFCYNCSDFDPESB-VOTSOKGWSA-N	-1	0	376.836	4.584	1	30		GJEFRM
O=C([O-])CCCCO/N=C(/[C@H](Cc1ccccc1)n1ccnc1)C1CCCCC1	ZINC000003922687	209230189	/nfs/dbraw/zinc/23/01/89/209230189.db2.gz	LBMBJNYANOLTNM-KZKMBZSSSA-N	-1	0	397.519	4.875	1	30		GJEFRM
N#Cc1cnc(C(=O)Nc2ccc(-c3ccc(N)cc3)cc2C2=CCCCC2)[n-]1	ZINC000053243037	205134719	/nfs/dbraw/zinc/13/47/19/205134719.db2.gz	ZCCALERJOKOJPU-UHFFFAOYSA-N	-1	0	383.455	4.740	1	30		GJEFRM
CCCCCCCCc1ccc2c(c1)CC[C@@H]([C@](C)([NH3+])COP(=O)([O-])[O-])C2	ZINC000049793703	205130251	/nfs/dbraw/zinc/13/02/51/205130251.db2.gz	ZOJBKIGIQRVLGZ-NHCUHLMSSA-N	-1	0	397.496	4.521	1	30		GJEFRM
CCOC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(C(=O)[O-])C[C@@](C)(C#N)CC[C@@H]21	ZINC000084690770	205399158	/nfs/dbraw/zinc/39/91/58/205399158.db2.gz	VGRLEDCAGUSPEN-RHSMJXSCSA-N	-1	0	375.509	4.557	1	30		GJEFRM
N#Cc1ccc(OCc2ccsc2)cc1O[C@H](C(=O)[O-])c1ccccc1F	ZINC000013558013	210066912	/nfs/dbraw/zinc/06/69/12/210066912.db2.gz	IUJPCCWWYKTZCX-IBGZPJMESA-N	-1	0	383.400	4.543	1	30		GJEFRM
Cc1nn(-c2ccccc2Cl)c(Cl)c1C=NNc1cccc(C(=O)[O-])c1	ZINC000013136749	527564736	/nfs/dbraw/zinc/56/47/36/527564736.db2.gz	PQOZMMUSTZMNTC-FBHDLOMBSA-N	-1	0	389.242	4.632	1	30		GJEFRM
CC(=NNc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(C)onc1C(=O)[O-]	ZINC000045388131	205095322	/nfs/dbraw/zinc/09/53/22/205095322.db2.gz	NRDVEJNVMZGRPX-GEVRCRHISA-N	-1	0	395.259	4.555	1	30		GJEFRM
COc1ccc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2[O-])c(OC)c1OC	ZINC000058574680	205177094	/nfs/dbraw/zinc/17/70/94/205177094.db2.gz	MMIAUAPZKPLXEH-UXBLZVDNSA-N	-1	0	398.455	4.659	1	30		GJEFRM
C=C[C@@]1(C)CC[C@H]2[C@@](C)(C[C@H](OC(=O)CC(=O)[O-])[C@H]3C(C)(C)CCC[C@]23C)O1	ZINC000040933411	206194893	/nfs/dbraw/zinc/19/48/93/206194893.db2.gz	JZRGFUZJIZSKTF-ALFLKXBZSA-N	-1	0	392.536	4.739	1	30	in-vitro	GJEFRM
CC#C[C@@H](CC(=O)[O-])c1ccc(Oc2ccc(C#N)cc2Br)cc1	ZINC000071333170	209110032	/nfs/dbraw/zinc/11/00/32/209110032.db2.gz	VIXBOSFBBFQKIJ-HNNXBMFYSA-N	-1	0	384.229	4.695	1	30		GJEFRM
C=CCc1c(C)nc(-c2ccc(OC)s2)nc1Nc1ccc(C(=O)[O-])cc1	ZINC000071295640	209109814	/nfs/dbraw/zinc/10/98/14/209109814.db2.gz	OSQRMCACOQBPNN-UHFFFAOYSA-N	-1	0	381.457	4.692	1	30		GJEFRM
O=C([O-])C1=Cc2cc(Cl)cc(C#Cc3ccccc3)c2O[C@H]1C(F)(F)F	ZINC000064559055	222073437	/nfs/dbraw/zinc/07/34/37/222073437.db2.gz	OPSPKIBCFWXEJT-QGZVFWFLSA-N	-1	0	378.733	4.531	1	30		GJEFRM
O=C([O-])c1ccc(NN=Cc2cn(-c3ccccc3)nc2-c2cccs2)cc1	ZINC000013144840	526373369	/nfs/dbraw/zinc/37/33/69/526373369.db2.gz	FBJSOOOJXVOJAL-XKZIYDEJSA-N	-1	0	388.452	4.745	1	30		GJEFRM
C=C(C)[C@]1(C)CC(=O)c2c(O)c(C(C)C)c(OC)c(O)c2[C@@]1(C)CCC(=O)[O-]	ZINC000095913596	291139494	/nfs/dbraw/zinc/13/94/94/291139494.db2.gz	JAVDXDDVQCDYMF-YADHBBJMSA-N	-1	0	390.476	4.521	1	30	biogenic,in-vitro	GJEFRM
CCOc1ccc2nc(N=Cc3c(C)[n-]n(-c4ccc(C)cc4)c3=O)sc2c1	ZINC000018189749	207093353	/nfs/dbraw/zinc/09/33/53/207093353.db2.gz	QXVFPIZBJSCTID-WSDLNYQXSA-N	-1	0	392.484	4.954	1	30		GJEFRM
C=CC(C)(C)C1C(=O)CC(=O)C2=C([O-])c3c(cc(O)c(O)c3CC=C(C)C)O[C@H]21	ZINC000040892971	209094474	/nfs/dbraw/zinc/09/44/74/209094474.db2.gz	RAIAMYMZPGRUDU-XMSQKQJNSA-N	-1	0	398.455	4.646	1	30	in-vivo	GJEFRM
COc1cccc([C@@H]2CC(c3ccc(C(=O)[O-])cc3)=NN2c2ccc(C#N)cc2)c1	ZINC000062224750	222066034	/nfs/dbraw/zinc/06/60/34/222066034.db2.gz	OLWHATYUUCMDGV-QHCPKHFHSA-N	-1	0	397.434	4.621	1	30		GJEFRM
CC(C)Oc1c2cc(Oc3ccccc3)ccc2sc1C(=O)Nc1nnn[n-]1	ZINC000028013961	207333059	/nfs/dbraw/zinc/33/30/59/207333059.db2.gz	NUHCUBRACFAWQP-UHFFFAOYSA-N	-1	0	395.444	4.630	1	30		GJEFRM
COc1ccc2nc(N=Cc3c(C)[n-]n(-c4ccc(C)cc4)c3=O)sc2c1	ZINC000101882191	208397907	/nfs/dbraw/zinc/39/79/07/208397907.db2.gz	WCNQAXOTZXXJML-SRZZPIQSSA-N	-1	0	378.457	4.564	1	30		GJEFRM
O=C([O-])c1ccc(NN=Cc2ccc(OC(=O)c3ccccc3Cl)cc2)cc1	ZINC000036322799	526373693	/nfs/dbraw/zinc/37/36/93/526373693.db2.gz	YRKHMMSNNIQPFI-QRVIBDJDSA-N	-1	0	394.814	4.703	1	30		GJEFRM
C=C[C@@]1(C)CC[C@@H]2[C@@](C)(C[C@H](OC(=O)CC(=O)[O-])[C@H]3C(C)(C)CCC[C@]23C)O1	ZINC000140722358	560045220	/nfs/dbraw/zinc/04/52/20/560045220.db2.gz	JZRGFUZJIZSKTF-YKHRXLODSA-N	-1	0	392.536	4.739	1	30	biogenic,in-vitro	GJEFRM
C=CC(C)(C)c1c(=O)cc([O-])c2c(O)c3cc(O)c4c(c3oc1-2)C=CC(C)(C)O4	ZINC000015121027	212117717	/nfs/dbraw/zinc/11/77/17/212117717.db2.gz	VDIZUJPZYMJMRS-UHFFFAOYSA-N	-1	0	394.423	4.711	1	30		GJEFRM
O=C([O-])CCCCO/N=C(/[C@@H](Cc1ccccc1)n1ccnc1)C1CCCCC1	ZINC000011687146	206294360	/nfs/dbraw/zinc/29/43/60/206294360.db2.gz	LBMBJNYANOLTNM-CQGYNDIISA-N	-1	0	397.519	4.875	1	30		GJEFRM
Cc1ccc(N=CC2=NC(c3ccc(C(F)(F)F)cc3)OC2=O)c(C(=O)[O-])c1	ZINC000013588219	206983016	/nfs/dbraw/zinc/98/30/16/206983016.db2.gz	JMPPTGUZUZEAGZ-NUGSKGIGSA-N	-1	0	390.317	4.823	1	30		GJEFRM
O=C([O-])CCCCO/N=C(\[C@H](Cc1ccccc1)n1ccnc1)C1CCCCC1	ZINC000013738899	206996045	/nfs/dbraw/zinc/99/60/45/206996045.db2.gz	LBMBJNYANOLTNM-KFHWJWAOSA-N	-1	0	397.519	4.875	1	30		GJEFRM
C=C1C[C@@H](O)[C@@H](/C=C/[C@@H](O)C(C)(C)CCCC)[C@H]1C/C=C\CCCC(=O)[O-]	ZINC000004213806	206227445	/nfs/dbraw/zinc/22/74/45/206227445.db2.gz	WMLGLMGSFIXSGO-ZSJQSJRASA-N	-1	0	378.553	4.874	1	30	in-man	GJEFRM
CC(C)c1ccc(/C=C2\S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)cc1	ZINC000016934222	207080125	/nfs/dbraw/zinc/08/01/25/207080125.db2.gz	IHLATHYGFOKHRA-ZSMCLDEPSA-N	-1	0	380.469	4.742	1	30		GJEFRM
CCCCC[C@@H](C=C[C@@H]1C(=O)C=C[C@H]1C/C=C\CCCC(=O)[O-])OC(C)=O	ZINC000061942287	222064192	/nfs/dbraw/zinc/06/41/92/222064192.db2.gz	QXVRPXHRTGRTCF-OHDXYGSYSA-N	-1	0	376.493	4.627	3	30		GJEFRM
O=C([O-])C1=Cc2cc(Cl)cc(C#Cc3ccccc3)c2O[C@@H]1C(F)(F)F	ZINC000064559054	222073665	/nfs/dbraw/zinc/07/36/65/222073665.db2.gz	OPSPKIBCFWXEJT-KRWDZBQOSA-N	-1	0	378.733	4.531	1	30		GJEFRM
CCCS[C@H](c1ccc([N+](=O)[O-])cc1)C1=C([O-])C(=O)c2ccccc2C1=O	ZINC000095594764	222358185	/nfs/dbraw/zinc/35/81/85/222358185.db2.gz	SPMKIEDJMMBQEX-HXUWFJFHSA-N	-1	0	383.425	4.670	1	30		GJEFRM
C[C@H](C=O)CC[C@H](O)CC[C@H](CCCC/C=C/C(=O)[O-])Cc1ccc(O)cc1	ZINC000085510513	291142494	/nfs/dbraw/zinc/14/24/94/291142494.db2.gz	RWSFHBURJKVSSU-WFVRYNGTSA-N	-1	0	390.520	4.508	1	30	biogenic,in-vitro	GJEFRM
CCN1C(=O)/C(=C/c2ccccc2Cl)S/C1=N\c1cccc(C(=O)[O-])c1	ZINC000016931649	207079977	/nfs/dbraw/zinc/07/99/77/207079977.db2.gz	KWBWZCYEONYEIP-LCUCDLPVSA-N	-1	0	386.860	4.662	1	30		GJEFRM
CC(C)(C)c1ccc(S(=O)(=O)[N-]C(=O)c2ccc(Cl)cc2Cl)cc1	ZINC000028458313	207341884	/nfs/dbraw/zinc/34/18/84/207341884.db2.gz	WWGQYMKITSMXKY-UHFFFAOYSA-N	-1	0	386.300	4.984	1	30		GJEFRM
CCCCCCCCc1ccc2c(c1)CC[C@H]([C@@](C)([NH3+])COP(=O)([O-])[O-])C2	ZINC000049793739	222002134	/nfs/dbraw/zinc/00/21/34/222002134.db2.gz	ZOJBKIGIQRVLGZ-SFTDATJTSA-N	-1	0	397.496	4.521	1	30		GJEFRM
N#Cc1ccc(N2N=C(c3ccc(C(=O)[O-])cc3)C[C@@H]2c2cccc(F)c2)cc1	ZINC000058568484	222054351	/nfs/dbraw/zinc/05/43/51/222054351.db2.gz	RGSUJLRFOMVUAU-JOCHJYFZSA-N	-1	0	385.398	4.751	1	30		GJEFRM
CC(=NN=c1[nH]c2ccccc2s1)c1ccc(-c2ccc(C(=O)[O-])o2)s1	ZINC000059183815	222055722	/nfs/dbraw/zinc/05/57/22/222055722.db2.gz	NUTPXIGZKCIAOT-KEBDBYFISA-N	-1	0	383.454	4.574	1	30		GJEFRM
CC(C)=CCC1(CC=C(C)C)C(=O)C(=O)Cc2oc3cc([O-])cc(O)c3c(=O)c21	ZINC000014768083	291139950	/nfs/dbraw/zinc/13/99/50/291139950.db2.gz	GFDXATISPULODR-UHFFFAOYSA-N	-1	0	396.439	4.636	1	30	biogenic,in-vitro	GJEFRM
CC/C(=N\OC(C)(C)C)c1cc(Cl)ccc1[N-]S(=O)(=O)C(F)(F)F	ZINC000028977036	207353900	/nfs/dbraw/zinc/35/39/00/207353900.db2.gz	SNXSNZKHYQLPOL-YBFXNURJSA-N	-1	0	386.823	4.531	1	30		GJEFRM
O=C([O-])CCC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1	ZINC000098083020	208368631	/nfs/dbraw/zinc/36/86/31/208368631.db2.gz	MCSTVVGFONMCTF-DHZHZOJOSA-N	-1	0	380.831	4.640	1	30		GJEFRM
CCCCCCCCc1ccc2c(c1)CC[C@H]([C@](C)([NH3+])COP(=O)([O-])[O-])C2	ZINC000049780812	222002074	/nfs/dbraw/zinc/00/20/74/222002074.db2.gz	ZOJBKIGIQRVLGZ-LEWJYISDSA-N	-1	0	397.496	4.521	1	30		GJEFRM
Cc1cc(N2N=C3c4ccc(C(=O)[O-])cc4CC[C@@H]3[C@@H]2C2CCCC2)ccc1C#N	ZINC000058590675	222054141	/nfs/dbraw/zinc/05/41/41/222054141.db2.gz	MLSLCRTVTQJOGF-UPVQGACJSA-N	-1	0	399.494	4.910	1	30		GJEFRM
COc1ccc(/C(=C\c2cc(OCc3ccsc3)ccc2C#N)C(=O)[O-])cc1	ZINC000026659875	207317387	/nfs/dbraw/zinc/31/73/87/207317387.db2.gz	LGWYSRVFFVVRJE-SRZZPIQSSA-N	-1	0	391.448	4.833	1	30		GJEFRM
O=C([N-]S(=O)(=O)c1cccc2sccc21)c1ccc(Cl)cc1Cl	ZINC000028350843	207340879	/nfs/dbraw/zinc/34/08/79/207340879.db2.gz	ZAODECLKYFSCPQ-UHFFFAOYSA-N	-1	0	386.281	4.902	1	30		GJEFRM
O=C([N-]S(=O)(=O)c1ccc2sccc2c1)c1ccc(Cl)cc1Cl	ZINC000028339354	207341015	/nfs/dbraw/zinc/34/10/15/207341015.db2.gz	PYVPYAUMIJTSBR-UHFFFAOYSA-N	-1	0	386.281	4.902	1	30		GJEFRM
C[C@@H]1CCC[C@H](C)N1/N=C/c1cc(Br)c([O-])c(Br)c1	ZINC000012614059	221214724	/nfs/dbraw/zinc/21/47/24/221214724.db2.gz	FGDWJASBDSWETK-XAEIKVNOSA-N	-1	0	390.119	4.514	1	30		GJEFRM
C=CC(C)(C)c1c([O-])c2c(O)c3ccc(OCC=C(C)C)c(O)c3oc-2cc1=O	ZINC000013412064	291139507	/nfs/dbraw/zinc/13/95/07/291139507.db2.gz	CKWIJWUDLMRXBF-UHFFFAOYSA-N	-1	0	396.439	4.872	1	30	biogenic,in-vitro	GJEFRM
C=CC(C)(C)C1C(=O)C[C@H]2Oc3cc(O)c(O)c(CC=C(C)C)c3C([O-])=C2C1=O	ZINC000040891555	209095298	/nfs/dbraw/zinc/09/52/98/209095298.db2.gz	NPMCLEVYSPMWBQ-AEFFLSMTSA-N	-1	0	398.455	4.646	1	30		GJEFRM
O=C([O-])CCC/C=C\C[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1/C=C/C(=O)COc1ccc(F)cc1	ZINC000027558312	221655464	/nfs/dbraw/zinc/65/54/64/221655464.db2.gz	CSGZCBTTWHQAHK-GMFPNGBOSA-N	-1	0	398.474	4.969	1	30		GJEFRM
COc1ccc([C@@H](CCCCCC(=O)[O-])C2=C(C)C(=O)C(C)=C(C)C2=O)cc1	ZINC000038153652	221878868	/nfs/dbraw/zinc/87/88/68/221878868.db2.gz	PONNEIKKHXLZFT-LJQANCHMSA-N	-1	0	384.472	4.619	1	30		GJEFRM
N#Cc1ccc(N2N=C(c3ccc(C(=O)[O-])cc3)C[C@@H]2c2ccc(F)cc2)cc1	ZINC000058541427	222053531	/nfs/dbraw/zinc/05/35/31/222053531.db2.gz	APLCVMGPRRUYPZ-JOCHJYFZSA-N	-1	0	385.398	4.751	1	30		GJEFRM
O=C([O-])Cc1cn(-c2ccccc2)nc1-c1ccc(C#Cc2ccccc2)cc1	ZINC000095556316	222355024	/nfs/dbraw/zinc/35/50/24/222355024.db2.gz	TZKDUBUBNILMQS-UHFFFAOYSA-N	-1	0	378.431	4.566	1	30		GJEFRM
N#Cc1c(=O)[n-]c(-c2ccc(Br)cc2)cc1-c1ccccc1Cl	ZINC000013920515	221293721	/nfs/dbraw/zinc/29/37/21/221293721.db2.gz	MZRZZFFAQWQDGR-UHFFFAOYSA-N	-1	0	385.648	4.996	1	30		GJEFRM
CC#C[C@H](CC(=O)[O-])c1ccc(Oc2ccc(C#N)cc2Br)cc1	ZINC000071333172	222182144	/nfs/dbraw/zinc/18/21/44/222182144.db2.gz	VIXBOSFBBFQKIJ-OAHLLOKOSA-N	-1	0	384.229	4.695	1	30		GJEFRM
O=C([O-])c1ccc(NN=Cc2cn(Cc3ccccc3F)c3ccccc23)cc1	ZINC000013142918	526374290	/nfs/dbraw/zinc/37/42/90/526374290.db2.gz	HJSYMFSLQFSSPA-MXAYSNPKSA-N	-1	0	387.414	4.973	1	30		GJEFRM
CCN1C(=O)/C(=C/c2ccc(Cl)cc2)S/C1=N\c1cccc(C(=O)[O-])c1	ZINC000008654218	206759021	/nfs/dbraw/zinc/75/90/21/206759021.db2.gz	KWQYYTFOCZYWBC-STCVOBJUSA-N	-1	0	386.860	4.662	1	30		GJEFRM
C=CC(C)(C)C1C(=O)CC(=O)C2=C([O-])c3cc(O)c4c(c3O[C@H]21)C=CC(C)(C)O4	ZINC000040395047	209092181	/nfs/dbraw/zinc/09/21/81/209092181.db2.gz	GEVUXAYJQSUYNH-IIBYNOLFSA-N	-1	0	396.439	4.616	1	30		GJEFRM
O=C([O-])c1ccc(C#CCO[C@@H](c2cccs2)c2cccnc2Cl)cc1	ZINC000103260382	212080639	/nfs/dbraw/zinc/08/06/39/212080639.db2.gz	GNZREHHQKHBWPB-GOSISDBHSA-N	-1	0	383.856	4.652	1	30		GJEFRM
CCC[C@]12CCC(C(C)=O)=C1c1c(cc(OCC(=O)[O-])c(Cl)c1Cl)C2	ZINC000027898992	207332180	/nfs/dbraw/zinc/33/21/80/207332180.db2.gz	FDRNAUCWYMFWFM-LJQANCHMSA-N	-1	0	383.271	4.936	1	30		GJEFRM
C=CC(C)(C)c1c([O-])c2c(O)c3cc(O)c4c(c3oc-2cc1=O)C=CC(C)(C)O4	ZINC000028707617	206254729	/nfs/dbraw/zinc/25/47/29/206254729.db2.gz	DKKSZAXBHZPWMV-UHFFFAOYSA-N	-1	0	394.423	4.711	1	30		GJEFRM
C#CCOc1ccc(/C=C2\C=C(CC(=O)[O-])c3cc(F)ccc32)cc1OCC	ZINC000084653587	206296110	/nfs/dbraw/zinc/29/61/10/206296110.db2.gz	XZHJVLXKJZVTCE-MHWRWJLKSA-N	-1	0	378.399	4.649	1	30		GJEFRM
COc1cc2ncc(C#N)c(Nc3cc(Cl)c([O-])c(Cl)c3)c2cc1OC	ZINC000013812956	221291109	/nfs/dbraw/zinc/29/11/09/221291109.db2.gz	YJBYKRFNOYCMSK-UHFFFAOYSA-N	-1	0	390.226	4.880	1	30		GJEFRM
CCC[C@@]12Cc3cc(OCC(=O)[O-])c(Cl)c(Cl)c3C1=C(C)C(=O)CC2	ZINC000027984952	207332749	/nfs/dbraw/zinc/33/27/49/207332749.db2.gz	YYTINCUDNZOSKK-LJQANCHMSA-N	-1	0	383.271	4.936	1	30		GJEFRM
Cc1ccccc1[C@@H](Oc1cc(OCc2ccsc2)ccc1C#N)C(=O)[O-]	ZINC000013558015	221273238	/nfs/dbraw/zinc/27/32/38/221273238.db2.gz	LGTPDJNKVKGRTG-HXUWFJFHSA-N	-1	0	379.437	4.712	1	30		GJEFRM
O=C([N-]S(=O)(=O)c1cc(Cl)cc(Cl)c1)c1ccc(Cl)cc1Cl	ZINC000028456160	221677806	/nfs/dbraw/zinc/67/78/06/221677806.db2.gz	JHKZOGLZLROFTB-UHFFFAOYSA-N	-1	0	399.082	4.994	1	30		GJEFRM
O=C([O-])CN1C(=O)/C(=C\c2ccc3ccccc3c2)S/C1=N\c1ccccc1	ZINC000072174788	222216939	/nfs/dbraw/zinc/21/69/39/222216939.db2.gz	ZJIYRIVZKCZRRT-NMSSZPRHSA-N	-1	0	388.448	4.528	1	30		GJEFRM