smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCCCCCCS(=O)(=O)N[C@H]1[C@H](O)CC[C@H]1C(=O)[O-]	ZINC000058592317	184124042	/nfs/dbraw/zinc/12/40/42/184124042.db2.gz	VHNMVIDRTJVQLB-JHJVBQTASA-N	-1	0	321.439	1.490	1	30		DDEFRM
CCc1cc(=O)oc2nc(OCC#CCCCO)[n-]c(=O)c12	ZINC000073224100	191295530	/nfs/dbraw/zinc/29/55/30/191295530.db2.gz	FRYWJUAYSHDIIX-UHFFFAOYSA-N	-1	0	304.302	1.006	1	30		DDEFRM
C[C@H]1CCC(N=Nc2cccnc2)c2ncc(C(=O)[O-])c(=O)n21	ZINC000100760817	518183985	/nfs/dbraw/zinc/18/39/85/518183985.db2.gz	AMJPCENKPJCONE-SKLLLEESSA-N	-1	0	313.317	1.508	1	30		DDEFRM
COc1ccc(C(=NN=c2[nH]c3ccccc3[nH]2)C(=O)[O-])cc1	ZINC000005503176	181250408	/nfs/dbraw/zinc/25/04/08/181250408.db2.gz	HHIGDXHKBJDAJU-RGEXLXHISA-N	-1	0	310.313	1.894	1	30		DDEFRM
C[C@H]1CC(=NNc2ccccc2)c2ncc(C(=O)[O-])c(=O)n2C1	ZINC000040466719	183072758	/nfs/dbraw/zinc/07/27/58/183072758.db2.gz	ICYYDBPBCVEIGD-AUXBAGKGSA-N	-1	0	312.329	1.798	1	30		DDEFRM
C#Cc1ccc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)cc1	ZINC000040980382	183154512	/nfs/dbraw/zinc/15/45/12/183154512.db2.gz	VLSBEOSPVGPTTQ-XFFZJAGNSA-N	-1	0	303.364	1.954	1	30		DDEFRM
CN(O)C(=O)CC[C@H](c1ccc(F)c(F)c1)[P@@](=O)([O-])O	ZINC000072116318	191038206	/nfs/dbraw/zinc/03/82/06/191038206.db2.gz	IZWIBRNXHRUNKD-SNVBAGLBSA-N	-1	0	309.205	1.811	1	30		DDEFRM
CC(=O)N(O)CC[C@@H](c1ccccc1CO)[P@@](=O)([O-])O	ZINC000072109636	191037589	/nfs/dbraw/zinc/03/75/89/191037589.db2.gz	RXQVFCZPTPRWIW-LBPRGKRZSA-N	-1	0	303.251	1.026	1	30		DDEFRM
N#Cc1nc([C@H](CO)N(Cc2ccccc2)C(=O)[O-])oc1N	ZINC000006579756	181356019	/nfs/dbraw/zinc/35/60/19/181356019.db2.gz	SZAYETSHPYTHGG-NSHDSACASA-N	-1	0	302.290	1.342	1	30		DDEFRM
CCOC(=O)c1csc(-c2nc3c([n-]2)C(=O)C=CC3=O)n1	ZINC000026838282	182455210	/nfs/dbraw/zinc/45/52/10/182455210.db2.gz	XYKQYATXVNFWQQ-UHFFFAOYSA-N	-1	0	303.299	1.645	1	30		DDEFRM
O=C(c1ccccc1O)N(O)[C@@H]1CC[C@@H]([P@@](=O)([O-])O)C1	ZINC000013644116	181873147	/nfs/dbraw/zinc/87/31/47/181873147.db2.gz	UXFMOUPFPRJEQG-RKDXNWHRSA-N	-1	0	301.235	1.322	1	30		DDEFRM
C=C(c1ccc(F)c(C)c1)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-]	ZINC000013758374	181891017	/nfs/dbraw/zinc/89/10/17/181891017.db2.gz	RULXFCVPTISJKD-ZOWXZIJZSA-N	-1	0	307.321	1.911	1	30		DDEFRM
COCc1ccccc1[C@H](CCN(O)C(C)=O)[P@@](=O)([O-])O	ZINC000072108726	191038189	/nfs/dbraw/zinc/03/81/89/191038189.db2.gz	NMDNXJBYPYZXRY-ZDUSSCGKSA-N	-1	0	317.278	1.680	1	30		DDEFRM
CC(/C=C/[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C/C(=O)NCC(=O)[O-]	ZINC000066076626	184386735	/nfs/dbraw/zinc/38/67/35/184386735.db2.gz	NCCOJIURFBLHDL-KPRSYQDOSA-N	-1	0	321.373	1.366	1	30		DDEFRM
O=C([O-])CCn1cc(/C=N\O)c(-c2cccc([N+](=O)[O-])c2)n1	ZINC000006828928	181396086	/nfs/dbraw/zinc/39/60/86/181396086.db2.gz	FAERZIDQCYBZFX-AUWJEWJLSA-N	-1	0	304.262	1.741	1	30		DDEFRM
O=C([O-])CCCNC(=S)N/N=C/c1ccc([N+](=O)[O-])cc1	ZINC000040876390	183145098	/nfs/dbraw/zinc/14/50/98/183145098.db2.gz	KBYWNCJZRPSHNC-RIYZIHGNSA-N	-1	0	310.335	1.258	1	30		DDEFRM
CN(O)C(=O)CO[C@@H](c1ccc(F)cc1F)[P@@](=O)([O-])O	ZINC000095552851	185379380	/nfs/dbraw/zinc/37/93/80/185379380.db2.gz	LDCYXLKHLKMMGK-SNVBAGLBSA-N	-1	0	311.177	1.005	1	30		DDEFRM
CC(=O)N(O)CC[C@@H](c1ccccc1CCO)[P@@](=O)([O-])O	ZINC000072107363	191038302	/nfs/dbraw/zinc/03/83/02/191038302.db2.gz	BMRNXJROUCANLA-ZDUSSCGKSA-N	-1	0	317.278	1.068	1	30		DDEFRM
CC1(C)N2Cc3ccccc3C[C@H]2C(=O)N1[C@@H](CS)C(=O)[O-]	ZINC000066166538	184394692	/nfs/dbraw/zinc/39/46/92/184394692.db2.gz	LBHCVIRWTYASFB-STQMWFEESA-N	-1	0	320.414	1.375	1	30		DDEFRM
N#Cc1c2nnc([O-])c(=O)n2c(=S)[nH]c1-c1ccc(F)cc1	ZINC000096932372	185392530	/nfs/dbraw/zinc/39/25/30/185392530.db2.gz	HGYFJIQLSDCBQZ-UHFFFAOYSA-N	-1	0	315.289	1.157	1	30		DDEFRM
N#Cc1c(NC(=O)/C=C/C(=O)C(=O)[O-])sc2c1CCCC2	ZINC000066263482	184399920	/nfs/dbraw/zinc/39/99/20/184399920.db2.gz	HNYKCINDWQEAAS-AATRIKPKSA-N	-1	0	304.327	1.647	1	30		DDEFRM
C[C@H]1CCn2c(=O)c(C(=O)[O-])cnc2C1N=Nc1ccccc1	ZINC000100761611	193804309	/nfs/dbraw/zinc/80/43/09/193804309.db2.gz	MPUMZGLGCIHTKB-AUXBAGKGSA-N	-1	0	312.329	1.798	1	30		DDEFRM
C[C@H](CS)C(=O)N1[C@H](C(=O)[O-])CS[C@H]1c1ccncc1	ZINC000040379766	183057761	/nfs/dbraw/zinc/05/77/61/183057761.db2.gz	GFYGYQYJDHFESA-QRTLGDNMSA-N	-1	0	312.416	1.675	1	30		DDEFRM
CC(=O)N(O)CC[C@H](c1ccccc1CO)[P@@](=O)([O-])O	ZINC000072109637	191038087	/nfs/dbraw/zinc/03/80/87/191038087.db2.gz	RXQVFCZPTPRWIW-GFCCVEGCSA-N	-1	0	303.251	1.026	1	30		DDEFRM
Cc1ccc(-c2nnc([N-]c3ncc(C(=O)NO)cn3)o2)cc1	ZINC000072126287	191041514	/nfs/dbraw/zinc/04/15/14/191041514.db2.gz	AVIKWPWLKIRFIN-UHFFFAOYSA-N	-1	0	312.289	1.698	1	30		DDEFRM
CCn1cc(C(=O)[O-])c(=O)c2cc(C#N)c(N3CCCC3)nc21	ZINC000026817712	182454186	/nfs/dbraw/zinc/45/41/86/182454186.db2.gz	QWHGPBUHXYKXPT-UHFFFAOYSA-N	-1	0	312.329	1.586	1	30		DDEFRM
CCCCCCCCCCNC(=O)[C@H]([NH3+])COP(=O)([O-])[O-]	ZINC000043463163	183364869	/nfs/dbraw/zinc/36/48/69/183364869.db2.gz	YVEYAKHKJQUSFY-GFCCVEGCSA-N	-1	0	324.358	1.680	1	30		DDEFRM
C[C@@H](CS)C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)[O-]	ZINC000027991376	182503302	/nfs/dbraw/zinc/50/33/02/182503302.db2.gz	BFBWLUZWZHHCIC-YUTCNCBUSA-N	-1	0	323.414	1.823	1	30		DDEFRM
C[C@H](CS)C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)[O-]	ZINC000040639986	183113208	/nfs/dbraw/zinc/11/32/08/183113208.db2.gz	QALMRYIDCZMLMY-WXHSDQCUSA-N	-1	0	309.387	1.685	1	30		DDEFRM
C[C@H](CS)C(=O)N1[C@H](C(=O)[O-])CS[C@H]1c1ccco1	ZINC000040848080	183141104	/nfs/dbraw/zinc/14/11/04/183141104.db2.gz	WQBBVKMWGXHMPU-FYBVGQRMSA-N	-1	0	301.389	1.873	1	30		DDEFRM
Cc1[n-]n(C(N)=S)c(=O)c1[C@@H](c1ccccc1)C(C#N)C#N	ZINC000004399815	181107655	/nfs/dbraw/zinc/10/76/55/181107655.db2.gz	LGTLHGUAFIZIAO-ZDUSSCGKSA-N	-1	0	311.370	1.993	3	30		DDEFRM
CC1(C)Oc2ccc(C#N)cc2[C@@H](Oc2ccc(=O)[nH]n2)[C@H]1O	ZINC000004626899	181130846	/nfs/dbraw/zinc/13/08/46/181130846.db2.gz	IYWVZSNJTSRDQM-HUUCEWRRSA-N	-1	0	313.313	1.294	1	30		DDEFRM
CN(O)C(=O)CO[C@H](c1ccc(F)c(F)c1)[P@@](=O)([O-])O	ZINC000095555784	185379648	/nfs/dbraw/zinc/37/96/48/185379648.db2.gz	XKRWMTQGABKZDX-JTQLQIEISA-N	-1	0	311.177	1.005	1	30		DDEFRM
N#Cc1nonc1CSCC(=O)Oc1ccccc1C(=O)[O-]	ZINC000072117170	191039452	/nfs/dbraw/zinc/03/94/52/191039452.db2.gz	WCCJFTPSVNNYAZ-UHFFFAOYSA-N	-1	0	319.298	1.478	1	30		DDEFRM
C[C@H]1CCC(N=Nc2cccnc2)c2ncc(C(=O)[O-])c(=O)n21	ZINC000040465700	183072416	/nfs/dbraw/zinc/07/24/16/183072416.db2.gz	AMJPCENKPJCONE-JAXARTJQSA-N	-1	0	313.317	1.508	1	30		DDEFRM
C[C@@H]1CCC(N=Nc2ccccn2)c2ncc(C(=O)[O-])c(=O)n21	ZINC000040465735	183072697	/nfs/dbraw/zinc/07/26/97/183072697.db2.gz	DFXCITVLCIPLJK-CLBHNAFJSA-N	-1	0	313.317	1.508	1	30		DDEFRM
C[C@@H](CS)C(=O)N(CC(=O)[O-])c1ccc2c(c1)OCCO2	ZINC000028260214	182518519	/nfs/dbraw/zinc/51/85/19/182518519.db2.gz	HOPMCKFIIRULEW-VIFPVBQESA-N	-1	0	311.359	1.441	1	30		DDEFRM
O=C(NO)c1cnc([N-]c2nnc(-c3ccc(O)cc3)o2)nc1	ZINC000072126254	191042128	/nfs/dbraw/zinc/04/21/28/191042128.db2.gz	ILMDRDUBEVDKNE-UHFFFAOYSA-N	-1	0	314.261	1.095	1	30		DDEFRM
CSCC[C@H](NC=C1C(=O)OC(C)(C)OC1=O)C(=O)[O-]	ZINC000006505896	181347494	/nfs/dbraw/zinc/34/74/94/181347494.db2.gz	OVOVJTOHJSSPQX-UVDXRHSJSA-N	-1	0	303.336	1.343	1	30		DDEFRM
CC(=O)OC1=C([O-])c2ccccc2C(=O)C1=C[C@H](O)C(C)(C)O	ZINC000003637519	181042888	/nfs/dbraw/zinc/04/28/88/181042888.db2.gz	FAPWNEDDKYIPJV-ZDUSSCGKSA-N	-1	0	318.325	1.405	1	30		DDEFRM
C[C@H](CS)C(=O)N1[C@H](C(=O)[O-])CS[C@@H]1c1ccncc1	ZINC000039339972	183016895	/nfs/dbraw/zinc/01/68/95/183016895.db2.gz	GFYGYQYJDHFESA-UBHAPETDSA-N	-1	0	312.416	1.675	1	30		DDEFRM
C[C@H](CS)C(=O)N1c2cc3c(cc2C[C@@H]1C(=O)[O-])OCO3	ZINC000028264039	581094833	/nfs/dbraw/zinc/09/48/33/581094833.db2.gz	IFGSVGTXHIPYDG-GMSGAONNSA-N	-1	0	309.343	1.324	1	30		DDEFRM
COCc1ccccc1[C@@H](CCN(O)C(C)=O)[P@@](=O)([O-])O	ZINC000072108727	191037295	/nfs/dbraw/zinc/03/72/95/191037295.db2.gz	NMDNXJBYPYZXRY-CYBMUJFWSA-N	-1	0	317.278	1.680	1	30		DDEFRM
C[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000003814172	181046340	/nfs/dbraw/zinc/04/63/40/181046340.db2.gz	ZOUTYVWHWSUKPL-ZANVPECISA-N	-1	0	306.387	1.846	1	30		DDEFRM
O=C([O-])CCCNC(=S)N/N=C/c1cccc([N+](=O)[O-])c1	ZINC000040834029	183140246	/nfs/dbraw/zinc/14/02/46/183140246.db2.gz	SHQPSNGRYGFUSI-RIYZIHGNSA-N	-1	0	310.335	1.258	1	30		DDEFRM
COC(=O)[C@@]12Oc3cc(C)cc(O)c3C([O-])=C1C(=O)CC[C@H]2O	ZINC000015122295	181990051	/nfs/dbraw/zinc/99/00/51/181990051.db2.gz	PQBOLSYBYUTMIN-BZNIZROVSA-N	-1	0	320.297	1.154	1	30		DDEFRM
C#CCOc1ccc(-c2ccc(=N)n(CCCC(=O)[O-])n2)cc1	ZINC000169335369	197743721	/nfs/dbraw/zinc/74/37/21/197743721.db2.gz	QNCOWGRTHTWXQC-UHFFFAOYSA-N	-1	0	311.341	1.906	1	30		DDEFRM
C[C@H]1CCC(N=Nc2ccccn2)c2ncc(C(=O)[O-])c(=O)n21	ZINC000100760821	193803832	/nfs/dbraw/zinc/80/38/32/193803832.db2.gz	DFXCITVLCIPLJK-XDFUXBNQSA-N	-1	0	313.317	1.508	1	30		DDEFRM
C/C(=N\NC(=S)NCCCC(=O)[O-])c1ccc([N+](=O)[O-])cc1	ZINC000040393233	183060847	/nfs/dbraw/zinc/06/08/47/183060847.db2.gz	CHRIFSALLRFECP-OQLLNIDSSA-N	-1	0	324.362	1.648	1	30		DDEFRM
CN(C)c1ccc(/C=N/NC(=S)NCCCC(=O)[O-])cc1	ZINC000040861150	183143652	/nfs/dbraw/zinc/14/36/52/183143652.db2.gz	RASQMNRCMQAZDF-MHWRWJLKSA-N	-1	0	308.407	1.415	1	30		DDEFRM
C[C@H](NC(=O)[C@H](CS)Cc1ccccc1)S(=O)(=O)[O-]	ZINC000013449686	181851160	/nfs/dbraw/zinc/85/11/60/181851160.db2.gz	VYTYEMKCZUVUOD-KOLCDFICSA-N	-1	0	303.405	1.125	1	30		DDEFRM
C[C@@H]1CCC(N=Nc2cccnc2)c2ncc(C(=O)[O-])c(=O)n21	ZINC000040465697	183072747	/nfs/dbraw/zinc/07/27/47/183072747.db2.gz	AMJPCENKPJCONE-GYXABCNZSA-N	-1	0	313.317	1.508	1	30		DDEFRM
O=C([O-])CC=C1c2ccc(O)c(O)c2OC2=C1C=CC(=O)C2=O	ZINC000101142333	193807866	/nfs/dbraw/zinc/80/78/66/193807866.db2.gz	GOMNYLPSNVXJKM-XVNBXDOJSA-N	-1	0	314.249	1.793	1	30		DDEFRM
C[C@H](CS)C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)[O-]	ZINC000027988718	182502611	/nfs/dbraw/zinc/50/26/11/182502611.db2.gz	BFBWLUZWZHHCIC-XBFCOCLRSA-N	-1	0	323.414	1.823	1	30		DDEFRM
C=CCOn1cc(C(=O)[O-])c(=O)c2c1ccc1c2COCO1	ZINC000169323413	197741132	/nfs/dbraw/zinc/74/11/32/197741132.db2.gz	ZETOCBKNTRRVEY-UHFFFAOYSA-N	-1	0	303.270	1.181	1	30		DDEFRM
Cc1[n-]n(C(N)=S)c(=O)c1[C@H](c1ccccc1)C(C#N)C#N	ZINC000006556325	181354080	/nfs/dbraw/zinc/35/40/80/181354080.db2.gz	LGTLHGUAFIZIAO-CYBMUJFWSA-N	-1	0	311.370	1.372	3	30		DDEFRM
C[C@@H](CS)C(=O)N1CC2(C[C@H]1C(=O)[O-])SCCS2	ZINC000028003190	182503574	/nfs/dbraw/zinc/50/35/74/182503574.db2.gz	SWKDKPVRLQUCEM-YUMQZZPRSA-N	-1	0	307.462	1.414	1	30		DDEFRM
N#CC1=C([O-])N(c2ccccc2)N[C@]12OC(=O)c1ccncc12	ZINC000001650255	180884190	/nfs/dbraw/zinc/88/41/90/180884190.db2.gz	TUXSEHKTMIZMDY-LRDDRELGSA-N	-1	0	306.281	1.096	1	30		DDEFRM
C[C@@H](CS)C(=O)N(CC(=O)[O-])C1CSCCSC1	ZINC000028262042	581094767	/nfs/dbraw/zinc/09/47/67/581094767.db2.gz	VLKXQTHSMLUTJX-QMMMGPOBSA-N	-1	0	309.478	1.314	1	30		DDEFRM
C[C@H](NC(=O)CCC(=O)/C=C/c1ccc2c(c1)OCO2)C(=O)[O-]	ZINC000096905544	185390741	/nfs/dbraw/zinc/39/07/41/185390741.db2.gz	PYKUWTXHGQAOLW-YWNRKNDBSA-N	-1	0	319.313	1.367	1	30		DDEFRM
C[C@H]1CCC(=CNc2cccnc2)c2ncc(C(=O)[O-])c(=O)n21	ZINC000100014552	193792967	/nfs/dbraw/zinc/79/29/67/193792967.db2.gz	HKEZBMQPTHEZSW-DSSNYXJPSA-N	-1	0	312.329	1.578	1	30		DDEFRM
CCCCCCCCS(=O)(=O)N[C@H]1[C@H](C(=O)[O-])CC[C@@H]1O	ZINC000058582921	184123482	/nfs/dbraw/zinc/12/34/82/184123482.db2.gz	VHNMVIDRTJVQLB-AGIUHOORSA-N	-1	0	321.439	1.490	1	30		DDEFRM
O=C(Cc1ccccc1)Nc1ccc2c(c1)C(=O)N([O-])C(=O)C2	ZINC000040860610	183144025	/nfs/dbraw/zinc/14/40/25/183144025.db2.gz	SDBYEHYJCQSIJI-UHFFFAOYSA-N	-1	0	310.309	1.782	1	30		DDEFRM
Cc1c(C)n(Cc2ccccn2)c2c1S(=O)(=O)C(C#N)=N[N-]2	ZINC000005851102	181289791	/nfs/dbraw/zinc/28/97/91/181289791.db2.gz	FLRLXZPKQGTFRM-UHFFFAOYSA-N	-1	0	315.358	1.585	1	30		DDEFRM
C[C@@H]1CC(=NNc2ccccc2)c2ncc(C(=O)[O-])c(=O)n2C1	ZINC000040466718	183072674	/nfs/dbraw/zinc/07/26/74/183072674.db2.gz	ICYYDBPBCVEIGD-MUSWWTGGSA-N	-1	0	312.329	1.798	1	30		DDEFRM
NC(=NO)c1ccc(S(=O)(=O)C=C([O-])c2ccccc2)cc1	ZINC000064415729	184296624	/nfs/dbraw/zinc/29/66/24/184296624.db2.gz	YBFVDZXVNZSAJP-UHFFFAOYSA-N	-1	0	318.354	1.438	1	30		DDEFRM
N#Cc1ncccc1CSc1[n-]c(=O)c(C#N)c2c1COCC2	ZINC000073140046	191283060	/nfs/dbraw/zinc/28/30/60/191283060.db2.gz	RMZOHPFYZBRDJW-UHFFFAOYSA-N	-1	0	324.365	1.878	1	30	in-vitro	DDEFRM
COc1ccc([C@@H](CCN(O)C(C)=O)[P@@](=O)([O-])O)cc1	ZINC000028572446	182529871	/nfs/dbraw/zinc/52/98/71/182529871.db2.gz	WKYGVTJLHPMWIU-GFCCVEGCSA-N	-1	0	303.251	1.542	1	30		DDEFRM
CCOC(=O)c1[n-]n(C(=O)c2cc3ccccc3[nH]2)c(=O)c1C#N	ZINC000042965714	183324295	/nfs/dbraw/zinc/32/42/95/183324295.db2.gz	MBFILRZEWWFLED-UHFFFAOYSA-N	-1	0	324.296	1.395	1	30		DDEFRM
NC(=NO)c1ccc(C([O-])=CS(=O)(=O)c2ccccc2)cc1	ZINC000064416933	184296427	/nfs/dbraw/zinc/29/64/27/184296427.db2.gz	IRUPKHNFEMXCGG-UHFFFAOYSA-N	-1	0	318.354	1.438	1	30		DDEFRM
CC1=CCC[C@]23O[C@H]2[C@@H](OC3=O)C2=C(C1)C(=O)C(=O)C=C2[O-]	ZINC000095910130	560059028	/nfs/dbraw/zinc/05/90/28/560059028.db2.gz	RSLAGNHMADBMAP-LZDBLBPDSA-N	-1	0	302.282	1.070	1	30	biogenic,in-vitro	DDEFRM
CC(=O)OC1=C([O-])c2ccccc2C(=O)C1=C[C@@H](O)C(C)(C)O	ZINC000003637520	181042990	/nfs/dbraw/zinc/04/29/90/181042990.db2.gz	FAPWNEDDKYIPJV-CYBMUJFWSA-N	-1	0	318.325	1.405	1	30		DDEFRM
CC(C)(S)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000013600079	181867206	/nfs/dbraw/zinc/86/72/06/181867206.db2.gz	ITFXGUDPBMEBQT-LBPRGKRZSA-N	-1	0	306.387	1.988	1	30		DDEFRM
CN(O)C(=O)CO[C@H](c1ccc(F)cc1F)[P@@](=O)([O-])O	ZINC000095552852	185379203	/nfs/dbraw/zinc/37/92/03/185379203.db2.gz	LDCYXLKHLKMMGK-JTQLQIEISA-N	-1	0	311.177	1.005	1	30		DDEFRM
NS(=O)(=O)c1ccc(/N=C/c2ccc(O)c(C(=O)[O-])c2)cc1	ZINC000006535216	181351735	/nfs/dbraw/zinc/35/17/35/181351735.db2.gz	XMXSTOSUSVTYPQ-LZYBPNLTSA-N	-1	0	320.326	1.488	1	30		DDEFRM
C=C(c1cccc(OC)c1)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-]	ZINC000013758362	181891032	/nfs/dbraw/zinc/89/10/32/181891032.db2.gz	QTCYRKXXKIAMSR-GUTXKFCHSA-N	-1	0	305.330	1.472	1	30		DDEFRM
C[C@H]1CCC(N=Nc2ccccn2)c2ncc(C(=O)[O-])c(=O)n21	ZINC000040465739	183072405	/nfs/dbraw/zinc/07/24/05/183072405.db2.gz	DFXCITVLCIPLJK-QBFYAJDLSA-N	-1	0	313.317	1.508	1	30		DDEFRM
C[C@H](CS)C(=O)N(CC(=O)[O-])C1CSCCSC1	ZINC000028262048	581094789	/nfs/dbraw/zinc/09/47/89/581094789.db2.gz	VLKXQTHSMLUTJX-MRVPVSSYSA-N	-1	0	309.478	1.314	1	30		DDEFRM
CCOC(=O)C1=C([O-])C(=O)c2c(OC)ccc(OC)c2C1=O	ZINC000005807809	181285971	/nfs/dbraw/zinc/28/59/71/181285971.db2.gz	GRLBGSCVLZTAHV-UHFFFAOYSA-N	-1	0	306.270	1.458	1	30		DDEFRM
C=CCN1c2ccc(Br)cc2C([O-])=CS1(=O)=O	ZINC000036383120	134491796	/nfs/dbraw/zinc/49/17/96/134491796.db2.gz	YALYVHCHDAJQQH-UHFFFAOYSA-N	-1	0	316.176	1.968	3	30		DDEFRM
N#Cc1nc([C@@H](CO)N(Cc2ccccc2)C(=O)[O-])oc1N	ZINC000005838257	181288476	/nfs/dbraw/zinc/28/84/76/181288476.db2.gz	SZAYETSHPYTHGG-LLVKDONJSA-N	-1	0	302.290	1.342	1	30		DDEFRM
CSCC[C@@H](NC=C1C(=O)OC(C)(C)OC1=O)C(=O)[O-]	ZINC000006505902	181347390	/nfs/dbraw/zinc/34/73/90/181347390.db2.gz	OVOVJTOHJSSPQX-VVESDKHQSA-N	-1	0	303.336	1.343	1	30		DDEFRM
C=C1C(=O)C(OC)=C(OC)C(=O)C1=C([O-])c1ccc(F)cc1	ZINC000043990197	183392115	/nfs/dbraw/zinc/39/21/15/183392115.db2.gz	OWVFYULRMRVWJG-UHFFFAOYSA-N	-1	0	304.273	1.981	1	30		DDEFRM
COc1c(C)c(C(=O)/C(=N\[O-])C(C)=O)ccc1S(C)(=O)=O	ZINC000103205323	193924989	/nfs/dbraw/zinc/92/49/89/193924989.db2.gz	VGBNJTGJLBZCRJ-KAMYIIQDSA-N	-1	0	313.331	1.009	1	30		DDEFRM
O=C(NO)c1cnc([N-]c2nnc(-c3ccc(F)cc3)o2)nc1	ZINC000072126255	191042332	/nfs/dbraw/zinc/04/23/32/191042332.db2.gz	GQFPWSPFFDVCMP-UHFFFAOYSA-N	-1	0	316.252	1.528	1	30		DDEFRM
O=C([O-])C1=CC(=CC=[NH+]CCc2ccccc2)C[C@@H](C(=O)[O-])N1	ZINC000043017506	183328822	/nfs/dbraw/zinc/32/88/22/183328822.db2.gz	TYIVFSAFUZPMPR-PIDQSZTPSA-N	-1	0	314.341	1.641	1	30		DDEFRM
CCOC(=O)[C@@H](CS)NC(=O)CCCCCCCC(=O)[O-]	ZINC000005887679	181293013	/nfs/dbraw/zinc/29/30/13/181293013.db2.gz	HMLOPVWBBMGPLP-LLVKDONJSA-N	-1	0	319.423	1.779	1	30		DDEFRM
C[C@H](CS)C(=O)N1CC2(C[C@H]1C(=O)[O-])SCCS2	ZINC000028003664	182503690	/nfs/dbraw/zinc/50/36/90/182503690.db2.gz	SWKDKPVRLQUCEM-SFYZADRCSA-N	-1	0	307.462	1.414	1	30		DDEFRM
C[C@H](CS)C(=O)N1c2cc3c(cc2C[C@H]1C(=O)[O-])OCO3	ZINC000028264049	581094786	/nfs/dbraw/zinc/09/47/86/581094786.db2.gz	IFGSVGTXHIPYDG-XCBNKYQSSA-N	-1	0	309.343	1.324	1	30		DDEFRM
CN(O)C(=O)CC[C@@H](c1ccc(F)c(F)c1)[P@@](=O)([O-])O	ZINC000072116317	191037632	/nfs/dbraw/zinc/03/76/32/191037632.db2.gz	IZWIBRNXHRUNKD-JTQLQIEISA-N	-1	0	309.205	1.811	1	30	in-vitro	DDEFRM
C[C@@H](CS)C(=O)N1c2cc3c(cc2C[C@@H]1C(=O)[O-])OCO3	ZINC000028264034	182518445	/nfs/dbraw/zinc/51/84/45/182518445.db2.gz	IFGSVGTXHIPYDG-OIBJUYFYSA-N	-1	0	309.343	1.324	1	30		DDEFRM
O=C(Nc1ccc2c(c1)C(=O)N([O-])C(=O)C2)c1ccc(F)cc1	ZINC000040977063	183153681	/nfs/dbraw/zinc/15/36/81/183153681.db2.gz	WATGOESBZSAATK-UHFFFAOYSA-N	-1	0	314.272	1.992	1	30		DDEFRM
CC(=O)N(O)CC[C@H](c1ccccc1CCO)[P@@](=O)([O-])O	ZINC000072107364	191037793	/nfs/dbraw/zinc/03/77/93/191037793.db2.gz	BMRNXJROUCANLA-CYBMUJFWSA-N	-1	0	317.278	1.068	1	30		DDEFRM
CN(CCS(=O)(=O)[O-])C(=O)[C@@H](CS)Cc1ccccc1	ZINC000013449651	181851684	/nfs/dbraw/zinc/85/16/84/181851684.db2.gz	SEBIYWZNPNJNDG-GFCCVEGCSA-N	-1	0	317.432	1.121	1	30		DDEFRM
COC1C(=O)C=C2C(=O)C(=O)NC3=Cc4ccc(O)cc4[C@@H]1[C@H]32	ZINC000103547909	560052191	/nfs/dbraw/zinc/05/21/91/560052191.db2.gz	MWWSVWOTJAIVOP-UONOGXRCSA-N	-1	0	311.293	1.501	1	30	biogenic,in-vitro	DDEFRM
O=C(CCC1=CCN(CCc2ccc(Cl)cc2)C1=O)NO	ZINC000095575892	185380415	/nfs/dbraw/zinc/38/04/15/185380415.db2.gz	FXFTVVJZXYRQOV-UHFFFAOYSA-N	-1	0	308.765	1.937	1	30		DDEFRM
O=C(NO)c1cnc([N-]c2nnc(-c3ccccc3)s2)nc1	ZINC000072122662	191040526	/nfs/dbraw/zinc/04/05/26/191040526.db2.gz	VBOGMIJDZWNOHM-UHFFFAOYSA-N	-1	0	314.330	1.858	1	30		DDEFRM
O=S(=O)(N=C([O-])Nc1nncs1)n1cnc2ccccc21	ZINC000006010013	181305386	/nfs/dbraw/zinc/30/53/86/181305386.db2.gz	LQQMRQUIJFMCNP-UHFFFAOYSA-N	-1	0	324.347	1.007	1	30		DDEFRM
O=C([O-])CC=C1c2ccc(O)c(O)c2OC2=C1C=CC(=O)C2=O	ZINC000029051635	182550097	/nfs/dbraw/zinc/55/00/97/182550097.db2.gz	GOMNYLPSNVXJKM-CLTKARDFSA-N	-1	0	314.249	1.793	1	30		DDEFRM
COc1cc(-c2nc(N)[n-]c(=O)c2C#N)cc(OC)c1OC	ZINC000042965551	183324136	/nfs/dbraw/zinc/32/41/36/183324136.db2.gz	BUYIXXULAUGIPB-UHFFFAOYSA-N	-1	0	302.290	1.329	1	30		DDEFRM
CN(O)C(=O)CO[C@@H](c1ccc(F)c(F)c1)[P@@](=O)([O-])O	ZINC000095555783	185379581	/nfs/dbraw/zinc/37/95/81/185379581.db2.gz	XKRWMTQGABKZDX-SNVBAGLBSA-N	-1	0	311.177	1.005	1	30		DDEFRM
C[C@H](CS)C(=O)N(CC(=O)[O-])c1ccc2c(c1)OCCO2	ZINC000028260219	182518230	/nfs/dbraw/zinc/51/82/30/182518230.db2.gz	HOPMCKFIIRULEW-SECBINFHSA-N	-1	0	311.359	1.441	1	30		DDEFRM
C[C@@H](CS)C(=O)N1c2cc3c(cc2C[C@H]1C(=O)[O-])OCO3	ZINC000028264044	581094796	/nfs/dbraw/zinc/09/47/96/581094796.db2.gz	IFGSVGTXHIPYDG-XVKPBYJWSA-N	-1	0	309.343	1.324	1	30		DDEFRM
CCOC(=O)[C@H](CS)NC(=O)CCCCCCCC(=O)[O-]	ZINC000005579264	181259729	/nfs/dbraw/zinc/25/97/29/181259729.db2.gz	HMLOPVWBBMGPLP-NSHDSACASA-N	-1	0	319.423	1.779	1	30		DDEFRM
O=C([O-])[C@@H]1C[C@H](Cc2ccccc2)C(=O)N1C(=O)CCS	ZINC000103276294	193926829	/nfs/dbraw/zinc/92/68/29/193926829.db2.gz	UKMDVNQWTCKUNS-RYUDHWBXSA-N	-1	0	307.371	1.377	1	30		DDEFRM
C[C@H](CS)C(=O)N1[C@H](C(=O)[O-])CS[C@@H]1c1ccco1	ZINC000039339947	183017242	/nfs/dbraw/zinc/01/72/42/183017242.db2.gz	WQBBVKMWGXHMPU-VHSKPIJISA-N	-1	0	301.389	1.873	1	30		DDEFRM