smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc2c(cc1Cl)S[C@@H](C(C#N)=C([O-])c1ccccc1)NS2(=O)=O	ZINC000003611274	204015661	/nfs/dbraw/zinc/01/56/61/204015661.db2.gz	YDORUSFUMOMLCK-SJCJKPOMSA-N	-1	0	392.889	3.381	1	30		GGEFRM
N#Cc1c(=O)[n-]c(N2CCN(c3ccccc3)CC2)nc1-c1ccc(F)cc1	ZINC000003649660	204016994	/nfs/dbraw/zinc/01/69/94/204016994.db2.gz	WMDHSTOYWOYDNC-UHFFFAOYSA-N	-1	0	375.407	3.187	1	30		GGEFRM
Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=Nn1c(C)nc2ccccc2c1=O	ZINC000008829011	204290905	/nfs/dbraw/zinc/29/09/05/204290905.db2.gz	URJQWFVIMOEBQD-SSDVNMTOSA-N	-1	0	393.834	3.440	1	30		GGEFRM
CC[C@H](c1ccccc1)[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000013735593	204511061	/nfs/dbraw/zinc/51/10/61/204511061.db2.gz	VSQPNZDSQUXZGW-QRVBRYPASA-N	-1	0	387.501	3.244	1	30		GGEFRM
O=C(NO)c1ccccc1S(=O)(=O)[N-]c1ccc(Oc2ccccc2)cc1	ZINC000026670691	204846523	/nfs/dbraw/zinc/84/65/23/204846523.db2.gz	YOZFGFQUBUJIAN-UHFFFAOYSA-N	-1	0	384.413	3.399	1	30		GGEFRM
Cc1nc2c3c(c(C(=O)[N-]S(C)(=O)=O)cn2c1C)CC[C@H](c1ccccc1)O3	ZINC000028867238	204882401	/nfs/dbraw/zinc/88/24/01/204882401.db2.gz	DOMDMQXXGWOZDU-QGZVFWFLSA-N	-1	0	399.472	3.282	1	30		GGEFRM
C[C@@H]1CCC(=NNc2ccc(C(F)(F)F)cc2)c2ncc(C(=O)[O-])c(=O)n21	ZINC000038153686	205035225	/nfs/dbraw/zinc/03/52/25/205035225.db2.gz	JECSSTJGRIXMNN-MFGCIEOTSA-N	-1	0	380.326	3.131	1	30		GGEFRM
C[C@@H]1CCC(N=Nc2c(Cl)cccc2Cl)c2ncc(C(=O)[O-])c(=O)n21	ZINC000040466030	205064921	/nfs/dbraw/zinc/06/49/21/205064921.db2.gz	SXTMSPOKHOCRMA-RTRVWWEUSA-N	-1	0	381.219	3.419	1	30		GGEFRM
COC(=O)C(=C1OC([O-])=C(c2ccc(OC)cc2)C1=O)c1ccc(OC)cc1	ZINC000040847020	205072337	/nfs/dbraw/zinc/07/23/37/205072337.db2.gz	ZBPAJHNLYKPXRJ-HTXNQAPBSA-N	-1	0	382.368	3.114	1	30		GGEFRM
COc1ccc2c(c1)C(=O)C(C1=C(Cl)C(=O)c3ccccc3C1=O)=C([O-])C2=O	ZINC000059829352	205180090	/nfs/dbraw/zinc/18/00/90/205180090.db2.gz	BVUMTUQJCBRNFY-UHFFFAOYSA-N	-1	0	394.766	3.458	1	30		GGEFRM
CC(C)(C)NC(=O)[N-]S(=O)(=O)c1cc(C#N)ccc1Nc1ccc(F)cc1	ZINC000096272682	205554386	/nfs/dbraw/zinc/55/43/86/205554386.db2.gz	IXNJTCFWJUDJQE-UHFFFAOYSA-N	-1	0	390.440	3.227	1	30		GGEFRM
N#Cc1cccc(/C=C2\SC(=S)N([C@@H](Cc3ccccc3)C(=O)[O-])C2=O)c1	ZINC000096923489	205576869	/nfs/dbraw/zinc/57/68/69/205576869.db2.gz	AEWRZVRNMQUXRJ-FDIDWWNZSA-N	-1	0	394.477	3.455	1	30		GGEFRM
CCCCCCCCCCCCCC[C@H](O)[C@H](O)[C@H]([NH3+])COP(=O)([O-])[O-]	ZINC000095636495	520007296	/nfs/dbraw/zinc/00/72/96/520007296.db2.gz	AYGOSKULTISFCW-FGTMMUONSA-N	-1	0	397.493	3.236	1	30	in-vitro	GGEFRM
COC1=C(C)C(=O)c2c3c(c([O-])cc2C1=O)[C@](C)(/C=C/C=C(\C)CO)[C@@H](C)O3	ZINC000015221972	560229549	/nfs/dbraw/zinc/22/95/49/560229549.db2.gz	KRJVRTQHLJDFAL-RHLQBWKRSA-N	-1	0	384.428	3.225	1	30	in-vitro	GGEFRM
CC#CC[C@@H](C)[C@@H](O)/C=C/[C@@H]1[C@@H](O)C[C@@H]2Oc3c(cccc3CCCC(=O)[O-])[C@H]12	ZINC000011616376	570233670	/nfs/dbraw/zinc/23/36/70/570233670.db2.gz	CTPOHARTNNSRSR-HLYNMHGZSA-N	-1	0	398.499	3.286	1	30		GGEFRM
C=CCOc1c2c(cc(OC)c1OC)[C@@H]1Nc3ccccc3[C@H](C(=O)[O-])[C@@H]1C2=O	ZINC000095591426	209124242	/nfs/dbraw/zinc/12/42/42/209124242.db2.gz	AXVXKOLHNPHUJQ-SZMVWBNQSA-N	-1	0	395.411	3.416	1	30		GGEFRM
CS(=O)(=O)c1ccc(Cl)c(C#Cc2cc(Cl)ccc2OCC(=O)[O-])c1	ZINC000073166255	209110069	/nfs/dbraw/zinc/11/00/69/209110069.db2.gz	GPCYWIOJCNFMQO-UHFFFAOYSA-N	-1	0	399.251	3.260	1	30		GGEFRM
CC#CC[C@@H](C)[C@H](O)/C=C/[C@@H]1[C@H](O)C[C@H]2Oc3c(cccc3CCCC(=O)[O-])[C@@H]21	ZINC000003871704	206225418	/nfs/dbraw/zinc/22/54/18/206225418.db2.gz	CTPOHARTNNSRSR-FDPWYIJTSA-N	-1	0	398.499	3.286	1	30		GGEFRM
COc1cc(-c2cc(-c3ccc(N)cc3)[n-]c(=O)c2C#N)cc(OC)c1OC	ZINC000000814511	206323604	/nfs/dbraw/zinc/32/36/04/206323604.db2.gz	LTANNCLYGFVVLR-UHFFFAOYSA-N	-1	0	377.400	3.189	3	30		GGEFRM
Cc1cc2c(cc1Cl)S[C@H](C(C#N)=C([O-])c1ccccc1)NS2(=O)=O	ZINC000003611280	206489690	/nfs/dbraw/zinc/48/96/90/206489690.db2.gz	YDORUSFUMOMLCK-SJKOYZFVSA-N	-1	0	392.889	3.381	1	30		GGEFRM
Cc1nc2c3c(c(C(=O)[N-]S(C)(=O)=O)cn2c1C)CC[C@@H](c1ccccc1)O3	ZINC000028867243	207349367	/nfs/dbraw/zinc/34/93/67/207349367.db2.gz	DOMDMQXXGWOZDU-KRWDZBQOSA-N	-1	0	399.472	3.282	1	30		GGEFRM
CN(C)c1ccc(/C=N/N=C2\S[C@H](CC(=O)[O-])C(=O)N2c2ccccc2)cc1	ZINC000029038248	207353775	/nfs/dbraw/zinc/35/37/75/207353775.db2.gz	LEASDKVLAXCRCO-VNPYPLLHSA-N	-1	0	396.472	3.066	1	30		GGEFRM
COc1cccc(/C=N/N=C2\S[C@H](CC(=O)[O-])C(=O)N2c2ccccc2)c1	ZINC000029038259	207353882	/nfs/dbraw/zinc/35/38/82/207353882.db2.gz	ZIWCYJBBQMKDRL-SSINPHCUSA-N	-1	0	383.429	3.008	1	30		GGEFRM
C[C@@H]1CCC(N=Nc2ccccc2C(F)(F)F)c2ncc(C(=O)[O-])c(=O)n21	ZINC000040466434	207598502	/nfs/dbraw/zinc/59/85/02/207598502.db2.gz	GTEXBZLZXNBKTL-MFGCIEOTSA-N	-1	0	380.326	3.131	1	30		GGEFRM
C[C@H]1CCC(N=Nc2ccc(Cl)cc2Cl)c2ncc(C(=O)[O-])c(=O)n21	ZINC000040632434	207602439	/nfs/dbraw/zinc/60/24/39/207602439.db2.gz	YXGDFQQKNOXXIB-CCLVPQBZSA-N	-1	0	381.219	3.419	1	30		GGEFRM
Cc1ccc(NCC2=C(F)C=C3C(=O)C(C(=O)[O-])=CN(C4CC4)[C@@H]3[C@H]2F)cc1	ZINC000053007034	207722227	/nfs/dbraw/zinc/72/22/27/207722227.db2.gz	UZRGPQNCKURULM-OALUTQOASA-N	-1	0	386.398	3.293	1	30		GGEFRM
Cc1cccc(Oc2ccc(C#N)cc2S(=O)(=O)[N-]C(=O)NC(C)(C)C)c1	ZINC000096272709	208299291	/nfs/dbraw/zinc/29/92/91/208299291.db2.gz	HTDQJSDBTIZCHX-UHFFFAOYSA-N	-1	0	387.461	3.445	1	30		GGEFRM
CC(C)NC(=O)[N-]S(=O)(=O)c1cc(C#N)ccc1Oc1ccc(Cl)cc1	ZINC000096272692	208299331	/nfs/dbraw/zinc/29/93/31/208299331.db2.gz	ACKOXVMZLWNATE-UHFFFAOYSA-N	-1	0	393.852	3.400	1	30		GGEFRM
COc1cc(/C=C/C(=O)c2cc3ccc([O-])cc3oc2=O)cc(OC)c1OC	ZINC000096937771	208331102	/nfs/dbraw/zinc/33/11/02/208331102.db2.gz	YKVNMIVCSKCNNJ-QPJJXVBHSA-N	-1	0	382.368	3.421	1	30		GGEFRM
O=C(/C=C/c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)NO	ZINC000100850438	208383359	/nfs/dbraw/zinc/38/33/59/208383359.db2.gz	PDIYZRMQLKPNAP-RMKNXTFCSA-N	-1	0	386.351	3.025	1	30		GGEFRM
C[C@H]1CCC(=NNc2ccc(Cl)c(Cl)c2)c2ncc(C(=O)[O-])c(=O)n21	ZINC000101171245	208388329	/nfs/dbraw/zinc/38/83/29/208388329.db2.gz	MFGXELBBSOGAKT-BXZKHMCUSA-N	-1	0	381.219	3.419	1	30		GGEFRM
O=C([O-])C(O)=CC(=O)c1cn(Cc2ccc(F)cc2)c2c(F)cccc2c1=O	ZINC000101673344	208395475	/nfs/dbraw/zinc/39/54/75/208395475.db2.gz	AZZOZCBKBCEJEZ-IUXPMGMMSA-N	-1	0	385.322	3.037	1	30		GGEFRM
C/C=C/[C@@H]1C=C[C@@H]2C[C@@H](C)CC[C@@H]2[C@]1(C)C(=O)C1=C([O-])[C@H]([C@@H](C)O)N(C)C1=O	ZINC000101829277	208398931	/nfs/dbraw/zinc/39/89/31/208398931.db2.gz	OWLLKWVVYKECIA-KOUQPKEBSA-N	-1	0	387.520	3.410	1	30		GGEFRM
COc1nc(C2=NN(c3ccc(C#N)c(C)n3)[C@@H](C(C)C)C2)ccc1C(=O)[O-]	ZINC000169342822	208731438	/nfs/dbraw/zinc/73/14/38/208731438.db2.gz	STIUBRUMWDMBIN-QGZVFWFLSA-N	-1	0	379.420	3.003	1	30		GGEFRM
C=CCc1ccccc1OC[C@H](O)COc1ccc2c(=O)cc(C(=O)[O-])oc2c1	ZINC000039213247	209093489	/nfs/dbraw/zinc/09/34/89/209093489.db2.gz	GSIUCNYGLYIVEV-OAHLLOKOSA-N	-1	0	396.395	3.038	1	30		GGEFRM
C/C(=N\[O-])c1ccc(S(=O)(=O)c2ncc([C@@]3(C)COC(C)(C)O3)s2)cc1	ZINC000013743628	210088823	/nfs/dbraw/zinc/08/88/23/210088823.db2.gz	DCNWRROBJUQPBN-HDZGYNCQSA-N	-1	0	396.490	3.172	1	30		GGEFRM
CC(=O)O[C@H]1C2=C(C(=O)C(=O)C(C(C)C)=C2[O-])[C@@]2(C)CCCC(C)(C)[C@H]2[C@@H]1O	ZINC000095486299	291124663	/nfs/dbraw/zinc/12/46/63/291124663.db2.gz	PEMYQKCCIHCGME-XAPVIXHLSA-N	-1	0	390.476	3.042	1	30	biogenic,in-vitro	GGEFRM
O=C([N-]S(=O)(=O)c1ccccc1)c1nc2cc(Cl)c(Cl)cc2[nH]c1=O	ZINC000000605478	209249413	/nfs/dbraw/zinc/24/94/13/209249413.db2.gz	KEFJRXOVMHQELF-UHFFFAOYSA-N	-1	0	398.227	3.336	1	30		GGEFRM
Cc1c2c(cc(=O)n1CC#Cc1ccccc1)[n-]n(-c1ccccc1Cl)c2=O	ZINC000064447023	212075132	/nfs/dbraw/zinc/07/51/32/212075132.db2.gz	JINBUKAYMLVOMA-UHFFFAOYSA-N	-1	0	389.842	3.494	1	30		GGEFRM
CC[C@@H](C(=O)[O-])N1Cc2sc(C#CCC3CCCCC3)cc2S1(=O)=O	ZINC000095601750	212068798	/nfs/dbraw/zinc/06/87/98/212068798.db2.gz	ZINLDZKMVPOLIJ-HNNXBMFYSA-N	-1	0	381.519	3.438	1	30		GGEFRM
CCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@@H](C(=O)[O-])C(C)C)s2)cc1	ZINC000013797370	209164180	/nfs/dbraw/zinc/16/41/80/209164180.db2.gz	ZDCLAWKUXDCGDW-GOSISDBHSA-N	-1	0	391.514	3.098	1	30		GGEFRM
C=C(c1ccc(OCCCCC)c(C)c1)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-]	ZINC000013758415	209163037	/nfs/dbraw/zinc/16/30/37/209163037.db2.gz	HZWJRQHKZPBREB-QKLQHJQFSA-N	-1	0	375.465	3.341	1	30		GGEFRM
C=CCn1c(-c2ccccc2)cs/c1=N\N=C\c1ccc(S(=O)(=O)[O-])o1	ZINC000169338354	211636857	/nfs/dbraw/zinc/63/68/57/211636857.db2.gz	OQNFLFMECVFZEE-ONMBGNKZSA-N	-1	0	389.458	3.177	1	30		GGEFRM
C[C@H]1CCC(N=Nc2ccc(Cl)cc2Cl)c2ncc(C(=O)[O-])c(=O)n21	ZINC000101173844	211396995	/nfs/dbraw/zinc/39/69/95/211396995.db2.gz	YXGDFQQKNOXXIB-BXZKHMCUSA-N	-1	0	381.219	3.419	1	30		GGEFRM
C[C@H]1CCC(N=Nc2c(Cl)cccc2Cl)c2ncc(C(=O)[O-])c(=O)n21	ZINC000100760954	211390148	/nfs/dbraw/zinc/39/01/48/211390148.db2.gz	SXTMSPOKHOCRMA-HPCWTFAJSA-N	-1	0	381.219	3.419	1	30		GGEFRM
C[C@@H]1CCC(N=Nc2c(Cl)cccc2Cl)c2ncc(C(=O)[O-])c(=O)n21	ZINC000100760948	211390276	/nfs/dbraw/zinc/39/02/76/211390276.db2.gz	SXTMSPOKHOCRMA-PONHOPKDSA-N	-1	0	381.219	3.419	1	30		GGEFRM
O=C(Nc1cccnc1)c1ccc2c(c1)/C(=C1/[N-]c3ccccc3C1=O)C(=O)N2	ZINC000100105336	211381567	/nfs/dbraw/zinc/38/15/67/211381567.db2.gz	DBWUCPIIJVVDAG-HNENSFHCSA-N	-1	0	382.379	3.306	1	30		GGEFRM
Cc1ccc(Oc2ccc(C#N)cc2S(=O)(=O)[N-]C(=O)NC(C)(C)C)cc1	ZINC000096272706	211327927	/nfs/dbraw/zinc/32/79/27/211327927.db2.gz	RHGQQJBPMLIXAP-UHFFFAOYSA-N	-1	0	387.461	3.445	1	30		GGEFRM
Cc1ccc(NCC2=C(F)C=C3C(=O)C(C(=O)[O-])=CN(C4CC4)[C@H]3[C@H]2F)cc1	ZINC000053007035	210871679	/nfs/dbraw/zinc/87/16/79/210871679.db2.gz	UZRGPQNCKURULM-RBUKOAKNSA-N	-1	0	386.398	3.293	1	30		GGEFRM
C[C@H]1CCC(=NNc2cccc(C(F)(F)F)c2)c2ncc(C(=O)[O-])c(=O)n21	ZINC000040466482	210788907	/nfs/dbraw/zinc/78/89/07/210788907.db2.gz	NUJXFYUASPQEIU-HZJUAFKKSA-N	-1	0	380.326	3.131	1	30		GGEFRM
COc1ccc(/C=C2\CN(CC(=O)[O-])c3c(C)cccc3C2=O)c(OC)c1OC	ZINC000103220823	536598351	/nfs/dbraw/zinc/59/83/51/536598351.db2.gz	XAEQVZRXDJZHLF-XNTDXEJSSA-N	-1	0	397.427	3.192	1	30		GGEFRM
COC1=C(C)C(=O)c2c3c(c([O-])cc2C1=O)[C@](C)(/C=C/C=C(\C)CO)[C@H](C)O3	ZINC000015221969	560229545	/nfs/dbraw/zinc/22/95/45/560229545.db2.gz	KRJVRTQHLJDFAL-SDMIDDMJSA-N	-1	0	384.428	3.225	1	30	in-vitro	GGEFRM
COc1ccc(C(=O)CSc2nc(-c3ccccc3)c(C#N)c(=O)[n-]2)cc1	ZINC000005130686	570422577	/nfs/dbraw/zinc/42/25/77/570422577.db2.gz	NYJMSXTUSXMZOS-UHFFFAOYSA-N	-1	0	377.425	3.292	1	30		GGEFRM
CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)c2ccccc2SC(C)=O)cc1	ZINC000001653997	212251629	/nfs/dbraw/zinc/25/16/29/212251629.db2.gz	KWLSQADVBIPBIW-UHFFFAOYSA-N	-1	0	392.458	3.243	1	30		GGEFRM
C=C(C)[C@H](O)COc1ccc(-c2cc(=O)c3c(cc([O-])c(OC)c3O)o2)cc1	ZINC000084587386	212150067	/nfs/dbraw/zinc/15/00/67/212150067.db2.gz	RSFSMBFMVJOURC-MRXNPFEDSA-N	-1	0	384.384	3.196	1	30		GGEFRM
Cc1ccc(C#CC[C@@]2(S(=O)(=O)c3ccc(C)cc3)SC(=O)[N-]C2=O)cc1	ZINC000026024192	212108307	/nfs/dbraw/zinc/10/83/07/212108307.db2.gz	UXZJDVJEMOIBBO-FQEVSTJZSA-N	-1	0	399.493	3.198	1	30		GGEFRM
CCCCC[C@H](O)C#C[C@@H]1[C@@H](O)C(F)(F)[C@@H]2O/C(=C/CCCC(=O)[O-])C[C@@H]12	ZINC000026404337	212107127	/nfs/dbraw/zinc/10/71/27/212107127.db2.gz	CBLJBAMYHQOPFV-FFSGGZRZSA-N	-1	0	386.435	3.101	1	30		GGEFRM
CCCCC[C@H](O)C#C[C@@H]1[C@H](O)C(F)(F)[C@@H]2O/C(=C/CCCC(=O)[O-])C[C@@H]12	ZINC000026404342	212107320	/nfs/dbraw/zinc/10/73/20/212107320.db2.gz	CBLJBAMYHQOPFV-NWPQMLFMSA-N	-1	0	386.435	3.101	1	30		GGEFRM
C=CC(C)(C)c1[nH]c2ccc(CC=C(C)C)cc2c1/C=C1\NC(=O)C(=O)[N-]C1=O	ZINC000028972524	212109493	/nfs/dbraw/zinc/10/94/93/212109493.db2.gz	DNBYIRPIGWYFFR-PDGQHHTCSA-N	-1	0	391.471	3.254	1	30		GGEFRM
C[C@H](C#Cc1ccsc1)n1[n-]c(=O)c2nc3cc(Cl)ccc3c(O)c2c1=O	ZINC000028656049	212109267	/nfs/dbraw/zinc/10/92/67/212109267.db2.gz	IQCGSVRSPVJKMH-SNVBAGLBSA-N	-1	0	397.843	3.271	1	30		GGEFRM
CCCCC[C@H](O)C#C[C@H]1[C@@H](O)C(F)(F)[C@@H]2O/C(=C/CCCC(=O)[O-])C[C@H]21	ZINC000026404339	212108214	/nfs/dbraw/zinc/10/82/14/212108214.db2.gz	CBLJBAMYHQOPFV-GRLNALONSA-N	-1	0	386.435	3.101	1	30		GGEFRM
COc1cccc(C#CCOC(=O)c2c([O-])c3ccc(Cl)cc3[nH]c2=O)c1	ZINC000013833622	212098674	/nfs/dbraw/zinc/09/86/74/212098674.db2.gz	HECAGPOVSQDOSN-UHFFFAOYSA-N	-1	0	383.787	3.104	1	30		GGEFRM
O=C([O-])CCC(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1	ZINC000005809753	220900027	/nfs/dbraw/zinc/90/00/27/220900027.db2.gz	DLGHSYFVUXHNFI-IWGRKNQJSA-N	-1	0	375.424	3.430	1	30		GGEFRM
Cc1ccccc1[C@@H](C)[C@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000013735609	221285068	/nfs/dbraw/zinc/28/50/68/221285068.db2.gz	ZZUNCDMEACMLMW-CCKFTAQKSA-N	-1	0	387.501	3.162	1	30		GGEFRM
COc1c2ccoc2c(OC)c([O-])c1C(=O)C(=NNc1ccccc1)C(C)=O	ZINC000017257028	221382037	/nfs/dbraw/zinc/38/20/37/221382037.db2.gz	PRSLJBWDGGLZJL-PXLXIMEGSA-N	-1	0	382.372	3.395	1	30		GGEFRM
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]2CC[C@]2(C)C(=O)N([O-])C(=O)C[C@@H]32)C1	ZINC000017352962	221383663	/nfs/dbraw/zinc/38/36/63/221383663.db2.gz	LLUBVGAUALLRPJ-NWUJQAFJSA-N	-1	0	375.465	3.235	1	30		GGEFRM
COc1ccc(/C=C2\CN(CC(=O)[O-])c3ccc(C)cc3C2=O)c(OC)c1OC	ZINC000103208798	136190998	/nfs/dbraw/zinc/19/09/98/136190998.db2.gz	KQFIMUZVBPRWIU-XNTDXEJSSA-N	-1	0	397.427	3.192	1	30		GGEFRM
O=C([O-])C1=CN(C2CC2)[C@@H]2C(=CC(F)=C(CNc3ccc(F)cc3)[C@@H]2F)C1=O	ZINC000053006978	222007620	/nfs/dbraw/zinc/00/76/20/222007620.db2.gz	UKSFSVDAAWLYGY-ZWKOTPCHSA-N	-1	0	390.361	3.124	1	30		GGEFRM
Cc1c2c3ccccc3[nH]c2c(-c2ccc3c(n2)C(=O)C(N)=CC3=O)nc1C(=O)[O-]	ZINC000001572935	560182538	/nfs/dbraw/zinc/18/25/38/560182538.db2.gz	IGQJRDIREIWBQP-UHFFFAOYSA-N	-1	0	398.378	3.006	1	30	in-vitro	GGEFRM
C[C@H](c1ccccc1)[C@@H](CS)C(=O)N[C@@H](COCc1ccccc1)C(=O)[O-]	ZINC000011688107	581094730	/nfs/dbraw/zinc/09/47/30/581094730.db2.gz	ZNACXDXLLZVMDM-LZQZEXGQSA-N	-1	0	387.501	3.122	1	30		GGEFRM
C[C@H](c1ccccc1)[C@H](CS)C(=O)N[C@H](COCc1ccccc1)C(=O)[O-]	ZINC000253635663	581094779	/nfs/dbraw/zinc/09/47/79/581094779.db2.gz	ZNACXDXLLZVMDM-AYOQOUSVSA-N	-1	0	387.501	3.122	1	30		GGEFRM
C[C@@H](C#Cc1cccs1)n1[n-]c(=O)c2nc3cc(Cl)ccc3c(O)c2c1=O	ZINC000028656050	203786798	/nfs/dbraw/zinc/78/67/98/203786798.db2.gz	MHPSHDZJUBGRON-JTQLQIEISA-N	-1	0	397.843	3.271	1	30		GGEFRM
CC(=O)/C(=C(\C(=O)[O-])c1ccc(Cl)cc1)c1ccc(S(C)(=O)=O)cc1	ZINC000001492379	203911475	/nfs/dbraw/zinc/91/14/75/203911475.db2.gz	GVTWQCCQMGSVGX-WUKNDPDISA-N	-1	0	378.833	3.328	1	30		GGEFRM
COc1cc(/C=C2\S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)ccc1O	ZINC000012318343	204395232	/nfs/dbraw/zinc/39/52/32/204395232.db2.gz	WGCCUPABHFATCC-HFCQHAABSA-N	-1	0	384.413	3.333	1	30		GGEFRM
CC[C@@H](c1ccccc1)[C@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000013735601	204509823	/nfs/dbraw/zinc/50/98/23/204509823.db2.gz	VSQPNZDSQUXZGW-FHWLQOOXSA-N	-1	0	387.501	3.244	1	30		GGEFRM
C[C@H](CS)C(=O)N[C@@H](CSCc1ccc(C(F)(F)F)cc1)C(=O)[O-]	ZINC000040392946	205063186	/nfs/dbraw/zinc/06/31/86/205063186.db2.gz	GRJHSZYKCJKCBK-SKDRFNHKSA-N	-1	0	381.441	3.074	1	30		GGEFRM
C[C@H]1CCC(N=Nc2cc(Cl)cc(Cl)c2)c2ncc(C(=O)[O-])c(=O)n21	ZINC000040465881	205066036	/nfs/dbraw/zinc/06/60/36/205066036.db2.gz	IHQXBZZISKGVHI-CCLVPQBZSA-N	-1	0	381.219	3.419	1	30		GGEFRM
C[C@H]1CCC(=NNc2ccc(Cl)c(Cl)c2)c2ncc(C(=O)[O-])c(=O)n21	ZINC000040632481	205067375	/nfs/dbraw/zinc/06/73/75/205067375.db2.gz	MFGXELBBSOGAKT-CCLVPQBZSA-N	-1	0	381.219	3.419	1	30		GGEFRM
CCc1cccc(S(=O)([O-])=NC(=O)Nc2ncc(Br)s2)c1	ZINC000045339545	205096365	/nfs/dbraw/zinc/09/63/65/205096365.db2.gz	CDARLLLKPJHKBU-UHFFFAOYSA-N	-1	0	390.284	3.183	1	30	in-vitro	GGEFRM
COC(=O)c1ccc2c(c1)[N-]/C(=C1\C(=O)Nc3c1cccc3C(F)(F)F)C2=O	ZINC000101658890	205624441	/nfs/dbraw/zinc/62/44/41/205624441.db2.gz	QORLNLSUQZXAHB-SQFISAMPSA-N	-1	0	388.301	3.464	1	30		GGEFRM
CCC[C@@]1(CC(=O)[O-])OCCc2c1[nH]c1c2c(C#N)cc(OCCOC)c1C	ZINC000071332170	222182284	/nfs/dbraw/zinc/18/22/84/222182284.db2.gz	HCROJDTZQTYIOS-NRFANRHFSA-N	-1	0	386.448	3.416	1	30		GGEFRM
CC#CC[C@H](C)[C@@H](O)/C=C/[C@@H]1[C@@H](O)C[C@@H]2Oc3c(cccc3CCCC(=O)[O-])[C@@H]21	ZINC000011616378	570233559	/nfs/dbraw/zinc/23/35/59/570233559.db2.gz	CTPOHARTNNSRSR-YGKBHIDTSA-N	-1	0	398.499	3.286	1	30		GGEFRM
CC#CC[C@H](C)[C@@H](O)/C=C/[C@@H]1[C@H](O)C[C@H]2Oc3c(cccc3CCCC(=O)[O-])[C@@H]21	ZINC000033820106	570312703	/nfs/dbraw/zinc/31/27/03/570312703.db2.gz	CTPOHARTNNSRSR-KAIDSIDVSA-N	-1	0	398.499	3.286	1	30		GGEFRM
C[C@H](c1ccccc1)[C@H](CS)C(=O)N[C@@H](COCc1ccccc1)C(=O)[O-]	ZINC000011688109	581094742	/nfs/dbraw/zinc/09/47/42/581094742.db2.gz	ZNACXDXLLZVMDM-MNEFBYGVSA-N	-1	0	387.501	3.122	1	30		GGEFRM
C[C@H](c1ccccc1)[C@@H](CS)C(=O)N[C@H](COCc1ccccc1)C(=O)[O-]	ZINC000253635662	581094851	/nfs/dbraw/zinc/09/48/51/581094851.db2.gz	ZNACXDXLLZVMDM-ATZDWAIDSA-N	-1	0	387.501	3.122	1	30		GGEFRM
C=C(C)[C@@H](O)Cc1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(OC)cc3)oc1-2	ZINC000059182250	291124202	/nfs/dbraw/zinc/12/42/02/291124202.db2.gz	JTYPGOPRFOHQFJ-AWEZNQCLSA-N	-1	0	384.384	3.065	1	30	biogenic,in-vitro	GGEFRM
CCCS(=O)(=O)c1cccc(C#Cc2c(Cl)cccc2OCC(=O)[O-])c1	ZINC000073165524	209110725	/nfs/dbraw/zinc/11/07/25/209110725.db2.gz	MZMALXWJNXZOEB-UHFFFAOYSA-N	-1	0	392.860	3.387	1	30		GGEFRM
CCCC1([C@@H](O)C/C=C/[C@@H]2[C@H](O)CC(=O)[C@@H]2CC#CCCCC(=O)[O-])CCC1	ZINC000026153174	206252982	/nfs/dbraw/zinc/25/29/82/206252982.db2.gz	LMDWTEGDIUBQOZ-RUNSMBAHSA-N	-1	0	390.520	3.479	1	30		GGEFRM
O=C([O-])COc1ccc2c(c1)CC[C@@H]1[C@@H](C#C[C@@H](O)C3CCCCC3)[C@H](O)C[C@H]21	ZINC000027861294	206253750	/nfs/dbraw/zinc/25/37/50/206253750.db2.gz	DSGWXLBXYIRPKG-GNJRFXKQSA-N	-1	0	398.499	3.121	1	30		GGEFRM
C[C@@H]1CCCCCCCCC[C@H](OC(=O)CCC(=O)[O-])C(=O)/C=C/C(=O)O1	ZINC000005735606	206262811	/nfs/dbraw/zinc/26/28/11/206262811.db2.gz	CAOCHWFVLJETKN-SADTYBKJSA-N	-1	0	382.453	3.345	1	30		GGEFRM
CCCS(=O)(=O)c1cccc(C#Cc2cc(Cl)ccc2OCC(=O)[O-])c1	ZINC000073169460	209110966	/nfs/dbraw/zinc/11/09/66/209110966.db2.gz	STRSTNFXQCOCRS-UHFFFAOYSA-N	-1	0	392.860	3.387	1	30		GGEFRM
COc1ccc(NC2=C(Cl)C(=O)c3nc(-c4ccccn4)[n-]c3C2=O)cc1	ZINC000026150957	207310793	/nfs/dbraw/zinc/31/07/93/207310793.db2.gz	APDOSTGCDGSEDY-UHFFFAOYSA-N	-1	0	380.791	3.422	1	30		GGEFRM
C[C@@H](O)[C@@H](NC1C([O-])=CC(=O)C(=O)C1=C[C@@H]1CCC[C@@H]2CCCC[C@H]12)C(=O)[O-]	ZINC000026731569	207317785	/nfs/dbraw/zinc/31/77/85/207317785.db2.gz	UGIUMAONBACZQP-ZRVQQAKWSA-N	-1	0	391.464	3.095	1	30		GGEFRM
N#Cc1ccc(Br)cc1Oc1ccccc1C(=O)CC(=O)C(=O)[O-]	ZINC000028112057	207334281	/nfs/dbraw/zinc/33/42/81/207334281.db2.gz	MZRLVTBCNRYOPE-UHFFFAOYSA-N	-1	0	388.173	3.340	1	30		GGEFRM
CCCCS(=O)([O-])=NC(=O)Nc1sc2c(c1C(=O)OCC)CCCC2	ZINC000028565296	207344263	/nfs/dbraw/zinc/34/42/63/207344263.db2.gz	GJIVBQZMGXPSHL-UHFFFAOYSA-N	-1	0	388.511	3.259	1	30		GGEFRM
CCOc1c2cc(OC)ccc2n(-c2ccccc2)c1C(=O)Nc1nnn[n-]1	ZINC000028770104	207348272	/nfs/dbraw/zinc/34/82/72/207348272.db2.gz	AHVDOZRFBYRTKI-UHFFFAOYSA-N	-1	0	378.392	3.187	1	30		GGEFRM
CC/C(=N\OCCOC)c1cc(Cl)ccc1[N-]S(=O)(=O)C(F)(F)F	ZINC000028977058	207353299	/nfs/dbraw/zinc/35/32/99/207353299.db2.gz	CFONVANMMJUIDE-WOJGMQOQSA-N	-1	0	388.795	3.379	1	30		GGEFRM
CN(C)c1ccc(/C=N/N=C2\S[C@@H](CC(=O)[O-])C(=O)N2c2ccccc2)cc1	ZINC000029038247	207353471	/nfs/dbraw/zinc/35/34/71/207353471.db2.gz	LEASDKVLAXCRCO-LYYWERACSA-N	-1	0	396.472	3.066	1	30		GGEFRM
O=C([O-])C1=CN(C2CC2)[C@H]2C(=CC(F)=C(CNc3ccc(F)cc3)[C@@H]2F)C1=O	ZINC000053006977	207721473	/nfs/dbraw/zinc/72/14/73/207721473.db2.gz	UKSFSVDAAWLYGY-ROUUACIJSA-N	-1	0	390.361	3.124	1	30		GGEFRM
C[C@H]1CCC(N=Nc2cc(Cl)cc(Cl)c2)c2ncc(C(=O)[O-])c(=O)n21	ZINC000100761274	208380371	/nfs/dbraw/zinc/38/03/71/208380371.db2.gz	IHQXBZZISKGVHI-BXZKHMCUSA-N	-1	0	381.219	3.419	1	30		GGEFRM
O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC1=C(Cl)C(=O)c2cccnc2C1=O	ZINC000100897876	208383351	/nfs/dbraw/zinc/38/33/51/208383351.db2.gz	LKQGPHHDCXKQMW-BJJKHMRRSA-N	-1	0	395.802	3.362	1	30		GGEFRM
O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)NC1=C(Cl)C(=O)c2cccnc2C1=O	ZINC000100897880	208384149	/nfs/dbraw/zinc/38/41/49/208384149.db2.gz	LKQGPHHDCXKQMW-SKSQCXPCSA-N	-1	0	395.802	3.362	1	30		GGEFRM
O=C([O-])c1ccc2c(c1)[N-]/C(=C1\C(=O)Nc3c1cccc3Br)C2=O	ZINC000101658912	208394757	/nfs/dbraw/zinc/39/47/57/208394757.db2.gz	VTECSBXIMQZMQA-OWBHPGMISA-N	-1	0	385.173	3.119	1	30		GGEFRM
C/C=C/[C@@H]1C=C[C@@H]2C[C@@H](C)CC[C@@H]2[C@]1(C)C(=O)C1=C([O-])[C@H]([C@H](C)O)N(C)C1=O	ZINC000101829289	208398610	/nfs/dbraw/zinc/39/86/10/208398610.db2.gz	OWLLKWVVYKECIA-NBKBZDBKSA-N	-1	0	387.520	3.410	1	30		GGEFRM
CC#CC[C@@H](C)[C@@H](O)/C=C/[C@@H]1[C@H](O)C[C@H]2Oc3c(cccc3CCCC(=O)[O-])[C@@H]21	ZINC000033820105	570312721	/nfs/dbraw/zinc/31/27/21/570312721.db2.gz	CTPOHARTNNSRSR-SJDRRHCVSA-N	-1	0	398.499	3.286	1	30		GGEFRM
CC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@H]2CC[C@]2(C)C(=O)N([O-])C(=O)C[C@@H]32)C1	ZINC000017352956	210209970	/nfs/dbraw/zinc/20/99/70/210209970.db2.gz	LLUBVGAUALLRPJ-RDNOGQQASA-N	-1	0	375.465	3.235	1	30		GGEFRM
CC(=O)O[C@H]1CC[C@]2(C)C(=CC[C@@H]3[C@H]2CC[C@]2(C)C(=O)N([O-])C(=O)C[C@@H]32)C1	ZINC000017352958	210209619	/nfs/dbraw/zinc/20/96/19/210209619.db2.gz	LLUBVGAUALLRPJ-HVOFBMEKSA-N	-1	0	375.465	3.235	1	30		GGEFRM
CC(C[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O)=NNC(N)=S	ZINC000015919677	210179899	/nfs/dbraw/zinc/17/98/99/210179899.db2.gz	XHLDAIZLKVYAIV-HJGVYBFFSA-N	-1	0	381.457	3.230	1	30		GGEFRM
Cc1ccccc1[C@H](C)[C@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000013735612	210086895	/nfs/dbraw/zinc/08/68/95/210086895.db2.gz	ZZUNCDMEACMLMW-JVPBZIDWSA-N	-1	0	387.501	3.162	1	30		GGEFRM
CCCCCCCCn1c(C)c(C(=O)C(N)=O)c2c1cccc2OCC(=O)[O-]	ZINC000036286532	209246699	/nfs/dbraw/zinc/24/66/99/209246699.db2.gz	BTAAUCXCDDCOHW-UHFFFAOYSA-N	-1	0	388.464	3.442	1	30		GGEFRM
C[C@H](O)[C@H](CC#CCCCC(=O)[O-])CCC[C@@H](O)COc1ccc(F)cc1	ZINC000169316995	209183527	/nfs/dbraw/zinc/18/35/27/209183527.db2.gz	KPKAVUQNMDPCES-YQVWRLOYSA-N	-1	0	380.456	3.381	1	30		GGEFRM
C[C@H](C#Cc1ccccc1)n1[n-]c(=O)c2nc3cc(Cl)ccc3c(O)c2c1=O	ZINC000028656026	209180827	/nfs/dbraw/zinc/18/08/27/209180827.db2.gz	PRFHKUZGQBCNAA-GFCCVEGCSA-N	-1	0	391.814	3.210	1	30		GGEFRM
C[C@H](C#Cc1cccs1)n1[n-]c(=O)c2nc3cc(Cl)ccc3c(O)c2c1=O	ZINC000028656053	209180160	/nfs/dbraw/zinc/18/01/60/209180160.db2.gz	MHPSHDZJUBGRON-SNVBAGLBSA-N	-1	0	397.843	3.271	1	30		GGEFRM
CCCCC[C@H](O)C#C[C@H]1[C@H](O)C(F)(F)[C@@H]2O/C(=C/CCCC(=O)[O-])C[C@H]21	ZINC000026404345	209178368	/nfs/dbraw/zinc/17/83/68/209178368.db2.gz	CBLJBAMYHQOPFV-WLKHHJNXSA-N	-1	0	386.435	3.101	1	30		GGEFRM
Cc1ccc(C#CC[C@]2(S(=O)(=O)c3ccc(C)cc3)SC(=O)[N-]C2=O)cc1	ZINC000026024201	209175025	/nfs/dbraw/zinc/17/50/25/209175025.db2.gz	UXZJDVJEMOIBBO-HXUWFJFHSA-N	-1	0	399.493	3.198	1	30		GGEFRM
CCCC1([C@@H](O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CC#CCCCC(=O)[O-])CCC1	ZINC000013836511	209166483	/nfs/dbraw/zinc/16/64/83/209166483.db2.gz	LMDWTEGDIUBQOZ-ZHIWTBQHSA-N	-1	0	390.520	3.479	1	30		GGEFRM
O=C([O-])CCc1ccc2c(c1)[C@H]1C[C@@H](O)[C@H](C#C[C@@H](O)C3CCCCC3)[C@H]1C2	ZINC000013899159	209166447	/nfs/dbraw/zinc/16/64/47/209166447.db2.gz	VVFTXEDZXVMYJW-OKKOYFSCSA-N	-1	0	382.500	3.285	1	30		GGEFRM
C/C=C/[C@@H]1C=C[C@@H]2C[C@@H](C)CC[C@@H]2[C@]1(C)C(=O)C1=C([O-])[C@@H]([C@H](C)O)N(C)C1=O	ZINC000101829295	211405481	/nfs/dbraw/zinc/40/54/81/211405481.db2.gz	OWLLKWVVYKECIA-SPJZPKJUSA-N	-1	0	387.520	3.410	1	30		GGEFRM
C[C@@H]1CCC(=NNc2ccc(Cl)c(Cl)c2)c2ncc(C(=O)[O-])c(=O)n21	ZINC000101171235	211396108	/nfs/dbraw/zinc/39/61/08/211396108.db2.gz	MFGXELBBSOGAKT-VYWIYRJKSA-N	-1	0	381.219	3.419	1	30		GGEFRM
C[C@@H]1CCC(N=Nc2cc(Cl)cc(Cl)c2)c2ncc(C(=O)[O-])c(=O)n21	ZINC000100761264	211391461	/nfs/dbraw/zinc/39/14/61/211391461.db2.gz	IHQXBZZISKGVHI-VYWIYRJKSA-N	-1	0	381.219	3.419	1	30		GGEFRM
Cc1ccc(Nc2ccc(C#N)cc2S(=O)(=O)[N-]C(=O)NC(C)(C)C)cc1	ZINC000096272697	211328599	/nfs/dbraw/zinc/32/85/99/211328599.db2.gz	ZERPFQFRVVOCFL-UHFFFAOYSA-N	-1	0	386.477	3.397	1	30		GGEFRM
CC(C)(C)NC(=O)[N-]S(=O)(=O)c1cc(C#N)ccc1Oc1ccc(F)cc1	ZINC000096272694	211328142	/nfs/dbraw/zinc/32/81/42/211328142.db2.gz	KPXBMBHMKZGRRP-UHFFFAOYSA-N	-1	0	391.424	3.276	1	30		GGEFRM
CC(C)(CNC(=O)c1ccccc1O)CC1=C([O-])c2ccccc2C(=O)C1=O	ZINC000073198075	211125776	/nfs/dbraw/zinc/12/57/76/211125776.db2.gz	FJGRCAJVHMWTCH-UHFFFAOYSA-N	-1	0	379.412	3.430	1	30		GGEFRM
CC(=NNc1ccccc1)c1ccccc1NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	ZINC000071331594	211047705	/nfs/dbraw/zinc/04/77/05/211047705.db2.gz	QHNWVIXXCDXROT-HJSGEXACSA-N	-1	0	393.443	3.339	1	30		GGEFRM
CCC[C@]1(CC(=O)[O-])OCCc2c1[nH]c1c2c(C#N)cc(OCCOC)c1C	ZINC000071332172	211046645	/nfs/dbraw/zinc/04/66/45/211046645.db2.gz	HCROJDTZQTYIOS-OAQYLSRUSA-N	-1	0	386.448	3.416	1	30		GGEFRM
CCC[C@]1([C@H](NC(=O)OCC)C(=O)[O-])OCCc2c1[nH]c1c2c(C#N)ccc1C	ZINC000049072921	210859673	/nfs/dbraw/zinc/85/96/73/210859673.db2.gz	UYKKKKZFJXOHIF-NQIIRXRSSA-N	-1	0	399.447	3.115	1	30		GGEFRM
C[C@@H]1CCC(N=Nc2ccc(Cl)cc2Cl)c2ncc(C(=O)[O-])c(=O)n21	ZINC000040632432	210789276	/nfs/dbraw/zinc/78/92/76/210789276.db2.gz	YXGDFQQKNOXXIB-OTPGIYSBSA-N	-1	0	381.219	3.419	1	30		GGEFRM
O=C([O-])CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1Cl	ZINC000019904160	527589561	/nfs/dbraw/zinc/58/95/61/527589561.db2.gz	KSKPDSZJMQNRRQ-KRWDZBQOSA-N	-1	0	385.803	3.393	1	30		GGEFRM
COC1=C(C)C(=O)c2c3c(c([O-])cc2C1=O)[C@@](C)(/C=C/C=C(\C)CO)[C@H](C)O3	ZINC000015221975	560229581	/nfs/dbraw/zinc/22/95/81/560229581.db2.gz	KRJVRTQHLJDFAL-DNZFIZMHSA-N	-1	0	384.428	3.225	1	30	in-vitro	GGEFRM
CC#CC[C@H](C)[C@H](O)/C=C/[C@@H]1[C@@H](O)C[C@@H]2Oc3c(cccc3CCCC(=O)[O-])[C@H]12	ZINC000028825586	570310108	/nfs/dbraw/zinc/31/01/08/570310108.db2.gz	CTPOHARTNNSRSR-ZIFAIESZSA-N	-1	0	398.499	3.286	1	30		GGEFRM
CCCCCCCCCCCCCC[C@@H](O)[C@H](O)[C@H]([NH3+])COP(=O)([O-])[O-]	ZINC000040165561	571761352	/nfs/dbraw/zinc/76/13/52/571761352.db2.gz	AYGOSKULTISFCW-KZNAEPCWSA-N	-1	0	397.493	3.236	1	30	endogenous,in-man	GGEFRM
C[C@@H](c1ccccc1)[C@H](CS)C(=O)N[C@@H](COCc1ccccc1)C(=O)[O-]	ZINC000001535868	581094777	/nfs/dbraw/zinc/09/47/77/581094777.db2.gz	ZNACXDXLLZVMDM-SNRMKQJTSA-N	-1	0	387.501	3.122	1	30		GGEFRM
C=C(C)[C@@H](O)COc1ccc(-c2cc(=O)c3c(cc([O-])c(OC)c3O)o2)cc1	ZINC000084587394	212149937	/nfs/dbraw/zinc/14/99/37/212149937.db2.gz	RSFSMBFMVJOURC-INIZCTEOSA-N	-1	0	384.384	3.196	1	30		GGEFRM
CC#CC[C@@H](C)[C@H](O)/C=C/[C@@H]1[C@@H](O)C[C@@H]2Oc3c(cccc3CCCC(=O)[O-])[C@@H]21	ZINC000001533689	212101454	/nfs/dbraw/zinc/10/14/54/212101454.db2.gz	CTPOHARTNNSRSR-ZVFYYJPISA-N	-1	0	398.499	3.286	1	30		GGEFRM
CC[C@H](c1ccccc1)[C@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000013735598	221285431	/nfs/dbraw/zinc/28/54/31/221285431.db2.gz	VSQPNZDSQUXZGW-QYZOEREBSA-N	-1	0	387.501	3.244	1	30		GGEFRM
CC[C@@H](c1ccccc1)[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000013735596	221285729	/nfs/dbraw/zinc/28/57/29/221285729.db2.gz	VSQPNZDSQUXZGW-OTWHNJEPSA-N	-1	0	387.501	3.244	1	30		GGEFRM
Cc1ccccc1[C@H](C)[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000013735606	221286107	/nfs/dbraw/zinc/28/61/07/221286107.db2.gz	ZZUNCDMEACMLMW-KYNGSXCRSA-N	-1	0	387.501	3.162	1	30		GGEFRM
COc1cc(/C=C2\CN(CC(=O)[O-])c3c(C)cccc3C2=O)cc(OC)c1OC	ZINC000103208910	136190913	/nfs/dbraw/zinc/19/09/13/136190913.db2.gz	ZGLHENKSVWKMOF-OVCLIPMQSA-N	-1	0	397.427	3.192	1	30		GGEFRM
CC(=NNc1ccccc1)c1ccccc1NC(=O)[C@H]1[C@H]2CC[C@H](O2)[C@H]1C(=O)[O-]	ZINC000071331599	222181643	/nfs/dbraw/zinc/18/16/43/222181643.db2.gz	QHNWVIXXCDXROT-SWGUEZCWSA-N	-1	0	393.443	3.339	1	30		GGEFRM
CC(=NNc1ccccc1)c1ccccc1NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@H]1C(=O)[O-]	ZINC000071331597	222182365	/nfs/dbraw/zinc/18/23/65/222182365.db2.gz	QHNWVIXXCDXROT-DIPCLTNNSA-N	-1	0	393.443	3.339	1	30		GGEFRM
C[C@@H](C(=O)[O-])N1C(=O)/C(=C/C(=O)Nc2ccccc2)S/C1=N\c1ccccc1	ZINC000072116997	222207557	/nfs/dbraw/zinc/20/75/57/222207557.db2.gz	YTSWEJGGKLRSMZ-BQZXRICTSA-N	-1	0	395.440	3.245	1	30		GGEFRM
C[C@H](C(=O)[O-])N1C(=O)/C(=C/C(=O)Nc2ccccc2)S/C1=N\c1ccccc1	ZINC000072116998	222207869	/nfs/dbraw/zinc/20/78/69/222207869.db2.gz	YTSWEJGGKLRSMZ-ZSINOLLTSA-N	-1	0	395.440	3.245	1	30		GGEFRM
CCS(=O)(=O)c1ccc(C)c(C#Cc2cc(Cl)ccc2OCC(=O)[O-])c1	ZINC000073163677	222267166	/nfs/dbraw/zinc/26/71/66/222267166.db2.gz	NTHPJPXOOOQFQS-UHFFFAOYSA-N	-1	0	392.860	3.305	1	30		GGEFRM
CC[C@H](C(=O)[O-])N1Cc2sc(C#CCC3CCCCC3)cc2S1(=O)=O	ZINC000095601751	222357684	/nfs/dbraw/zinc/35/76/84/222357684.db2.gz	ZINLDZKMVPOLIJ-OAHLLOKOSA-N	-1	0	381.519	3.438	1	30		GGEFRM
O=C([O-])CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1Cl	ZINC000019904162	527590847	/nfs/dbraw/zinc/59/08/47/527590847.db2.gz	KSKPDSZJMQNRRQ-QGZVFWFLSA-N	-1	0	385.803	3.393	1	30		GGEFRM
COc1cc(C=CC(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)[O-])ccc1O	ZINC000015261975	571738478	/nfs/dbraw/zinc/73/84/78/571738478.db2.gz	RMZPPYWIJILVLC-XAVKZTDYSA-N	-1	0	398.415	3.023	1	30	endogenous,in-man	GGEFRM
C[C@@H](c1ccccc1)[C@@H](CS)C(=O)N[C@@H](COCc1ccccc1)C(=O)[O-]	ZINC000011688108	581094739	/nfs/dbraw/zinc/09/47/39/581094739.db2.gz	ZNACXDXLLZVMDM-IPELMVKDSA-N	-1	0	387.501	3.122	1	30		GGEFRM