smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(C)C(=O)N1CCN(S(=O)(=O)N2CC=C(c3ccc(F)cc3)CC2)[C@@H](C(=O)N[O-])C1	ZINC000003928694	562930003	/nfs/dbraw/zinc/93/00/03/562930003.db2.gz	ZGTUJWFPJXGONO-QGZVFWFLSA-N	-1	3	455.512	0.333	1	30		JCEFHM
CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](CN=Nc1nc(=O)c2ccccc2[n-]1)OC(C)=O	ZINC000005543386	562934091	/nfs/dbraw/zinc/93/40/91/562934091.db2.gz	FENOOCYBEBBYIR-GFPLQQKHSA-N	-1	3	476.442	0.679	1	30		JCEFHM
CCOC(=O)CCCOc1ccc(S(=O)(=O)N2Cc3nccnc3C[C@@H]2C(=O)N[O-])cc1	ZINC000013472402	562965946	/nfs/dbraw/zinc/96/59/46/562965946.db2.gz	VMPIOJBJNAOZCQ-GOSISDBHSA-N	-1	3	464.500	0.820	1	30		JCEFHM
CC(C)C[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H](N)CS)CC1)C(=O)N[C@@H](C)C(=O)[O-]	ZINC000013490184	562969203	/nfs/dbraw/zinc/96/92/03/562969203.db2.gz	ZORLZQLLRSELQH-WDSOQIARSA-N	-1	3	492.642	0.924	1	30		JCEFHM
O=C(N[O-])[C@H]1CN(C(=O)N2CCOCC2)CCN1S(=O)(=O)N1CC=C(c2ccc(F)cc2)CC1	ZINC000013587233	562976985	/nfs/dbraw/zinc/97/69/85/562976985.db2.gz	GGFKIIWUVMOESL-LJQANCHMSA-N	-1	3	497.549	0.103	1	30		JCEFHM
CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N1CCN(c2ncccn2)CC1)[C@H](F)C(=O)N[O-]	ZINC000013587667	562977261	/nfs/dbraw/zinc/97/72/61/562977261.db2.gz	XGMWNMUYMUMZRF-IKGGRYGDSA-N	-1	3	450.515	0.766	1	30		JCEFHM
CS(=O)(=O)[N-][C@H](CS(=O)(=O)Cc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1	ZINC000013780269	562991783	/nfs/dbraw/zinc/99/17/83/562991783.db2.gz	KZFZIXVKSRQGOA-RBUKOAKNSA-N	-1	3	452.554	0.446	1	30		JCEFHM
CC1(C)[C@H](C(=O)N[O-])N(S(=O)(=O)c2ccc(Br)cc2)CCCS1(=O)=O	ZINC000013801758	562994225	/nfs/dbraw/zinc/99/42/25/562994225.db2.gz	RMKNDVDQYWXAON-LBPRGKRZSA-N	-1	3	455.352	0.911	1	30		JCEFHM
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)N[O-])C(C)(C)C	ZINC000013802345	562994447	/nfs/dbraw/zinc/99/44/47/562994447.db2.gz	XWRQKKZZTBPBOK-IXDOHACOSA-N	-1	3	470.592	0.778	1	30		JCEFHM
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1ccccc1C#N)C(=O)N[O-])C(C)(C)C	ZINC000013802349	562994387	/nfs/dbraw/zinc/99/43/87/562994387.db2.gz	VBARQQWZLRKFQP-BPQIPLTHSA-N	-1	3	495.602	0.650	1	30		JCEFHM
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1cccs1)C(=O)N[O-])C(C)(C)C	ZINC000013802353	562994436	/nfs/dbraw/zinc/99/44/36/562994436.db2.gz	VUYQZDVGRNXFIP-VHDGCEQUSA-N	-1	3	476.621	0.840	1	30		JCEFHM
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1cccnc1)C(=O)N[O-])C(C)(C)C	ZINC000013802355	562994440	/nfs/dbraw/zinc/99/44/40/562994440.db2.gz	AHPHIZBOHKHKMK-OWCLPIDISA-N	-1	3	471.580	0.173	1	30		JCEFHM
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H]([N-]S(=O)(=O)CCc1ccncc1)C(=O)NO)C(C)(C)C	ZINC000013802368	562994420	/nfs/dbraw/zinc/99/44/20/562994420.db2.gz	KWTUEDAYOTUMEG-FGTMMUONSA-N	-1	3	499.634	0.357	1	30		JCEFHM
COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)[C@@H](C(=O)N[O-])C2)cc1	ZINC000013804592	562994935	/nfs/dbraw/zinc/99/49/35/562994935.db2.gz	VUANPBMJTLCNSC-GOSISDBHSA-N	-1	3	485.540	0.273	1	30		JCEFHM
COc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3cccnc3)C[C@@H]2C(=O)N[O-])cc1	ZINC000013804603	562994963	/nfs/dbraw/zinc/99/49/63/562994963.db2.gz	JDOCJRYXQAWUOO-QGZVFWFLSA-N	-1	3	450.473	0.607	1	30		JCEFHM
COc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3cccnc3)C[C@H]2C(=O)N[O-])cc1	ZINC000013804606	562994899	/nfs/dbraw/zinc/99/48/99/562994899.db2.gz	JDOCJRYXQAWUOO-KRWDZBQOSA-N	-1	3	450.473	0.607	1	30		JCEFHM
COc1ccc(S(=O)(=O)N2CCN(C(=S)NCc3ccccc3)C[C@@H]2C(=O)N[O-])cc1	ZINC000013804704	562994904	/nfs/dbraw/zinc/99/49/04/562994904.db2.gz	DEZZFUOGAFLCST-GOSISDBHSA-N	-1	3	464.569	0.950	1	30		JCEFHM
COc1ccc(S(=O)(=O)N2CCN(C(=S)NCc3ccccc3)C[C@H]2C(=O)N[O-])cc1	ZINC000013804707	562994978	/nfs/dbraw/zinc/99/49/78/562994978.db2.gz	DEZZFUOGAFLCST-SFHVURJKSA-N	-1	3	464.569	0.950	1	30		JCEFHM
COc1ccc(S(=O)(=O)N2CCN(C(=O)NCCc3ccccc3)C[C@@H]2C(=O)N[O-])cc1	ZINC000013804713	562994941	/nfs/dbraw/zinc/99/49/41/562994941.db2.gz	DYVJPNSKJGHBKT-LJQANCHMSA-N	-1	3	462.528	0.828	1	30		JCEFHM
COc1ccc(S(=O)(=O)N2CCN(C(=O)NCCc3ccccc3)C[C@H]2C(=O)N[O-])cc1	ZINC000013804716	562994967	/nfs/dbraw/zinc/99/49/67/562994967.db2.gz	DYVJPNSKJGHBKT-IBGZPJMESA-N	-1	3	462.528	0.828	1	30		JCEFHM
COc1ccc(S(=O)(=O)N2Cc3ccccc3N(S(C)(=O)=O)C[C@@H]2C(=O)N[O-])cc1	ZINC000013818587	562996976	/nfs/dbraw/zinc/99/69/76/562996976.db2.gz	ZMVFZGHWXXXQJL-QGZVFWFLSA-N	-1	3	455.514	0.540	1	30		JCEFHM
CC#CCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(S(C)(=O)=O)C[C@@H]2C(=O)N[O-])cc1	ZINC000013818614	562997004	/nfs/dbraw/zinc/99/70/04/562997004.db2.gz	DWAPKTBJQHYHER-HXUWFJFHSA-N	-1	3	493.563	0.933	1	30		JCEFHM
CS(=O)(=O)N[C@H]1C[C@H](C(=O)N[O-])N(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)C1	ZINC000013835723	563001434	/nfs/dbraw/zinc/00/14/34/563001434.db2.gz	DZVJLUYVLJYLGY-BLLLJJGKSA-N	-1	3	456.502	0.060	1	30		JCEFHM
COc1ccc(S(=O)(=O)N2C[C@@H](N(Cc3cccnc3)S(C)(=O)=O)C[C@@H]2C(=O)N[O-])cc1	ZINC000013835725	563001397	/nfs/dbraw/zinc/00/13/97/563001397.db2.gz	YNSHKUPPIHHCNP-MAUKXSAKSA-N	-1	3	484.556	0.189	1	30		JCEFHM
COc1ccc(S(=O)(=O)N[C@H]2C[C@H](C(=O)N[O-])N(S(=O)(=O)c3ccc(OC)cc3)C2)cc1	ZINC000013835727	563001407	/nfs/dbraw/zinc/00/14/07/563001407.db2.gz	LKSVLIAQUIGTTF-SCLBCKFNSA-N	-1	3	485.540	0.319	1	30		JCEFHM
CCCCOc1ccc(S(=O)(=O)N2C[C@@H](N3CCS(=O)(=O)CC3)C[C@@H]2C(=O)N[O-])cc1	ZINC000013835750	563001377	/nfs/dbraw/zinc/00/13/77/563001377.db2.gz	HPIJZAVGIHKGTA-MAUKXSAKSA-N	-1	3	475.589	0.233	1	30		JCEFHM
CCCCOc1ccc(S(=O)(=O)N2C[C@@H](N3CCCS3(=O)=O)C[C@@H]2C(=O)N[O-])cc1	ZINC000013835756	563001442	/nfs/dbraw/zinc/00/14/42/563001442.db2.gz	VXVNMUQIRGITQV-WMLDXEAASA-N	-1	3	461.562	0.538	1	30		JCEFHM
CCCCOc1ccc(S(=O)(=O)N2C[C@@H](N3C(=O)CN(C)C3=O)C[C@@H]2C(=O)N[O-])cc1	ZINC000013835760	563001374	/nfs/dbraw/zinc/00/13/74/563001374.db2.gz	TWPPWHMOPIWZMY-XJKSGUPXSA-N	-1	3	454.505	0.397	1	30		JCEFHM
CC(C)COc1ccc(S(=O)(=O)N2C[C@@H](N3C(=O)CN(C)C3=O)C[C@@H]2C(=O)N[O-])cc1	ZINC000013835761	563001545	/nfs/dbraw/zinc/00/15/45/563001545.db2.gz	JAKYATQFPKVBNE-XJKSGUPXSA-N	-1	3	454.505	0.252	1	30		JCEFHM
CN1CC(=O)N([C@H]2C[C@H](C(=O)N[O-])N(S(=O)(=O)c3ccc(Oc4ccncc4)cc3)C2)C1=O	ZINC000013835764	563001497	/nfs/dbraw/zinc/00/14/97/563001497.db2.gz	REJAGHRLIZEVSB-SUMWQHHRSA-N	-1	3	475.483	0.405	1	30		JCEFHM
CCCCOc1ccc(S(=O)(=O)N2C[C@@H](N3C(=O)N[C@@H](SC)C3=O)C[C@@H]2C(=O)N[O-])cc1	ZINC000013835765	563001487	/nfs/dbraw/zinc/00/14/87/563001487.db2.gz	NACPMNMCCDZXLH-MJEQTWJJSA-N	-1	3	486.572	0.743	1	30		JCEFHM
CCCCOc1ccc(S(=O)(=O)N2C[C@@H](N3C(=O)N[C@H](SC)C3=O)C[C@@H]2C(=O)N[O-])cc1	ZINC000013835766	563001482	/nfs/dbraw/zinc/00/14/82/563001482.db2.gz	NACPMNMCCDZXLH-XGWLTEMNSA-N	-1	3	486.572	0.743	1	30		JCEFHM
CCCCOc1ccc(S(=O)(=O)N2C[C@@H](N3C(=O)NC(C)(C)C3=O)C[C@@H]2C(=O)N[O-])cc1	ZINC000013835767	563001515	/nfs/dbraw/zinc/00/15/15/563001515.db2.gz	QGTWMCXPSZIGIN-XJKSGUPXSA-N	-1	3	468.532	0.833	1	30		JCEFHM
C=CCN1CC(=O)N([C@H]2C[C@H](C(=O)N[O-])N(S(=O)(=O)c3ccc(OCCC)cc3)C2)C1=O	ZINC000013835768	563001512	/nfs/dbraw/zinc/00/15/12/563001512.db2.gz	YCKAPRALLQTAKS-WMLDXEAASA-N	-1	3	466.516	0.563	1	30		JCEFHM
C=CCN1CC(=O)N([C@H]2C[C@H](C(=O)N[O-])N(S(=O)(=O)c3ccc(OCCCC)cc3)C2)C1=O	ZINC000013835769	563001450	/nfs/dbraw/zinc/00/14/50/563001450.db2.gz	YBPDYJXZXAPGSU-MAUKXSAKSA-N	-1	3	480.543	0.953	1	30		JCEFHM
CCCN1CC(=O)N([C@H]2C[C@H](C(=O)N[O-])N(S(=O)(=O)c3ccc(OCCOC)cc3)C2)C1=O	ZINC000013835772	563001456	/nfs/dbraw/zinc/00/14/56/563001456.db2.gz	HKQQBEWUPLWAAA-WMLDXEAASA-N	-1	3	484.531	0.023	1	30		JCEFHM
CNC(=O)[C@@H]1CSc2ccccc2NC(=O)CO[C@H](C(=O)N[O-])[C@@H](CC(C)C)C(=O)N1	ZINC000013863578	563003467	/nfs/dbraw/zinc/00/34/67/563003467.db2.gz	ZYKFUWMGGKBBNJ-IFIJOSMWSA-N	-1	3	452.533	0.515	1	30		JCEFHM
CNC(=O)CNC(=O)[C@@H]1Cc2ccc(cc2)OCCC[C@H](C(=O)N[O-])[C@@H](CC(C)C)C(=O)N1	ZINC000013863588	563003442	/nfs/dbraw/zinc/00/34/42/563003442.db2.gz	HFAGTNGCAZYYLZ-OTWHNJEPSA-N	-1	3	462.547	0.533	1	30	in-vitro	JCEFHM
CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CS/C(=N/C(C)C)NC(C)C)[C@@H]2SC1	ZINC000022001593	519755285	/nfs/dbraw/zinc/75/52/85/519755285.db2.gz	JYXACOFERDBGGQ-PBHICJAKSA-N	-1	3	472.589	0.784	1	30		JCEFHM
COc1ccc(S(=O)(=O)N2CC[C@H](C(=O)N[O-])N(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1	ZINC000025969401	563020683	/nfs/dbraw/zinc/02/06/83/563020683.db2.gz	KKVTZTBYJGHGCO-LJQANCHMSA-N	-1	3	499.567	0.663	1	30		JCEFHM
COc1ccc(S(=O)(=O)N[C@H](CCCNS(=O)(=O)c2ccccc2)C(=O)N[O-])cc1	ZINC000026186974	563024058	/nfs/dbraw/zinc/02/40/58/563024058.db2.gz	INIDYTUKWUFDJH-QGZVFWFLSA-N	-1	3	457.530	0.606	1	30		JCEFHM
CNC(=O)[C@H](NC(=O)[C@H](CC(C)C)[C@@H](CN1C(=O)N(C)C(C)(C)C1=O)C(=O)N[O-])C(C)(C)C	ZINC000026381247	563026773	/nfs/dbraw/zinc/02/67/73/563026773.db2.gz	OLEYZXUQGOKVKT-KFWWJZLASA-N	-1	3	469.583	0.720	1	30		JCEFHM
CNC(=O)[C@@H](C)NC(=O)[C@@H]1Cc2ccc(cc2)OCCC[C@H](C(=O)N[O-])[C@@H](CC(C)C)C(=O)N1	ZINC000026579250	563031207	/nfs/dbraw/zinc/03/12/07/563031207.db2.gz	HZVJGNOVUICAMH-NMLACTOBSA-N	-1	3	476.574	0.921	1	30		JCEFHM
CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N(C)C)CCCCN(C)C(=O)OCCC[C@@H]1C(=O)N[O-]	ZINC000026579660	563031305	/nfs/dbraw/zinc/03/13/05/563031305.db2.gz	SWVRMSGMALJGCJ-KSZLIROESA-N	-1	3	499.609	0.492	1	30		JCEFHM
COc1ccc(S(=O)(=O)N2CCCN(C(=O)CNC(=O)OC(C)(C)C)C[C@@H]2C(=O)N[O-])cc1	ZINC000026579864	563031313	/nfs/dbraw/zinc/03/13/13/563031313.db2.gz	NAVKLAFIVRMQMW-MRXNPFEDSA-N	-1	3	486.547	0.317	1	30		JCEFHM
COc1ccc(S(=O)(=O)N2CCCN(C(=O)CNC(=O)OC(C)(C)C)C[C@H]2C(=O)N[O-])cc1	ZINC000026579865	563031310	/nfs/dbraw/zinc/03/13/10/563031310.db2.gz	NAVKLAFIVRMQMW-INIZCTEOSA-N	-1	3	486.547	0.317	1	30		JCEFHM
CNC(=O)[C@H](C)NC(=O)[C@@H]1Cc2ccc(cc2)OCCC[C@H](C(=O)N[O-])[C@@H](CC(C)C)C(=O)N1	ZINC000026580122	563031406	/nfs/dbraw/zinc/03/14/06/563031406.db2.gz	HZVJGNOVUICAMH-QLIIJSOBSA-N	-1	3	476.574	0.921	1	30		JCEFHM
CNC(=O)[C@@H](C)NC(=O)[C@@H]1CCCCNC(=O)OCCC[C@H](C(=O)N[O-])[C@@H](CC(C)C)C(=O)N1	ZINC000026580224	563031421	/nfs/dbraw/zinc/03/14/21/563031421.db2.gz	OSOBOMGYNPIPHU-TWMKSMIVSA-N	-1	3	485.582	0.196	1	30		JCEFHM
CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N(C)C)Cc2ccc(cc2)OCCC[C@@H]1C(=O)N[O-]	ZINC000026637374	563031375	/nfs/dbraw/zinc/03/13/75/563031375.db2.gz	UFOMEAYFPTWMDE-ZCNNSNEGSA-N	-1	3	476.574	0.875	1	30		JCEFHM
CNC(=O)CNC(=O)[C@@H]1CCCCN(C)C(=O)OCCC[C@H](C(=O)N[O-])[C@@H](CC(C)C)C(=O)N1	ZINC000026638901	563031512	/nfs/dbraw/zinc/03/15/12/563031512.db2.gz	PUZJAABKUJYSKL-BBWFWOEESA-N	-1	3	485.582	0.150	1	30		JCEFHM
COc1ccc(S(=O)(=O)C[C@@H](NC(=O)CNC(=O)OCc2ccccc2)C(=O)N[O-])cc1	ZINC000026657348	563032503	/nfs/dbraw/zinc/03/25/03/563032503.db2.gz	IRASJBKLPWXCBM-QGZVFWFLSA-N	-1	3	465.484	0.386	1	30		JCEFHM
COc1ccc(S(=O)(=O)C[C@H](NC(=O)CNC(=O)OCc2ccccc2)C(=O)N[O-])cc1	ZINC000026657351	563032491	/nfs/dbraw/zinc/03/24/91/563032491.db2.gz	IRASJBKLPWXCBM-KRWDZBQOSA-N	-1	3	465.484	0.386	1	30		JCEFHM
NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc2ccc(O)cc2c1)[C@H](O)C(=O)N[O-]	ZINC000026849893	563037248	/nfs/dbraw/zinc/03/72/48/563037248.db2.gz	GXDQZYLNUJTFNI-HKBOAZHASA-N	-1	3	451.479	0.783	1	30		JCEFHM
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cc2cccc(OC)c2o1)[C@H](O)C(=O)N[O-]	ZINC000026937668	563037573	/nfs/dbraw/zinc/03/75/73/563037573.db2.gz	ZDPNKPUXGCAVBT-HBFSDRIKSA-N	-1	3	469.494	0.940	1	30		JCEFHM
CC(C)C[C@H](CC(=O)N[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCS(C)(=O)=O	ZINC000027075878	563039023	/nfs/dbraw/zinc/03/90/23/563039023.db2.gz	YLJHBOUYIDJDQT-BEFAXECRSA-N	-1	3	480.587	0.914	1	30		JCEFHM
COC(=O)CSC[C@H](C(=O)N[O-])[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	ZINC000027087052	563039386	/nfs/dbraw/zinc/03/93/86/563039386.db2.gz	IVOXSWZULKZVHW-IKGGRYGDSA-N	-1	3	453.561	0.889	1	30		JCEFHM
CC(C)C[C@H](CC(=O)N[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCS(N)(=O)=O	ZINC000027089754	563039488	/nfs/dbraw/zinc/03/94/88/563039488.db2.gz	UXPOXCAYMUZROQ-KDOFPFPSSA-N	-1	3	481.575	0.158	1	30		JCEFHM
CCCCOc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)[C@@H](O)C(C)C)C[C@@H]2C(=O)N[O-])cc1	ZINC000027554645	563046282	/nfs/dbraw/zinc/04/62/82/563046282.db2.gz	XSMMFHYHIAOGPC-QGTPRVQTSA-N	-1	3	457.549	0.636	1	30		JCEFHM
CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CCc1ccccc1)[C@@](C)(O)C(=O)N[O-]	ZINC000027896310	563053022	/nfs/dbraw/zinc/05/30/22/563053022.db2.gz	OSDJVSPJKNBXKV-MZLICYQSSA-N	-1	3	457.527	0.974	1	30		JCEFHM
CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CCc1ccccc1)[C@](C)(O)C(=O)N[O-]	ZINC000027899850	563053266	/nfs/dbraw/zinc/05/32/66/563053266.db2.gz	OSDJVSPJKNBXKV-SKPFHBQLSA-N	-1	3	457.527	0.974	1	30		JCEFHM
CC#CCOc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)CCC)C[C@@H]2C(=O)N[O-])cc1	ZINC000028334494	563059791	/nfs/dbraw/zinc/05/97/91/563059791.db2.gz	LVVFBDASYOIWFN-GOSISDBHSA-N	-1	3	473.573	0.399	1	30		JCEFHM
C#C/C=C/C#CNC(=O)N1CCCN(S(=O)(=O)c2ccc(OCC#CC)cc2)[C@@H](C(=O)N[O-])C1	ZINC000028344484	563060596	/nfs/dbraw/zinc/06/05/96/563060596.db2.gz	PBCSMBZCRUWUMR-GZNAHNRGSA-N	-1	3	484.534	0.519	1	30		JCEFHM
CC#CCOc1ccc(S(=O)(=O)N2CCN(C(=O)N(CC)CC)C[C@@H]2C(=O)N[O-])cc1	ZINC000028528952	563068446	/nfs/dbraw/zinc/06/84/46/563068446.db2.gz	SQODILRODCBOCF-GOSISDBHSA-N	-1	3	452.533	0.731	1	30		JCEFHM
CC#CCOc1ccc(S(=O)(=O)N2CCN(C(=O)N(CC)CC)C[C@H]2C(=O)N[O-])cc1	ZINC000028528953	563068410	/nfs/dbraw/zinc/06/84/10/563068410.db2.gz	SQODILRODCBOCF-SFHVURJKSA-N	-1	3	452.533	0.731	1	30		JCEFHM
CC#CCOc1ccc(S(=O)(=O)N2C[C@H](CC(N)=O)SC(C)(C)[C@@H]2C(=O)N[O-])cc1	ZINC000028572482	563071294	/nfs/dbraw/zinc/07/12/94/563071294.db2.gz	AVQCFDJVRXAPJO-YOEHRIQHSA-N	-1	3	455.558	0.723	1	30		JCEFHM
COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCCC(=O)N[O-])NC(=O)[C@H](C)NC(C)=O	ZINC000028644258	563073150	/nfs/dbraw/zinc/07/31/50/563073150.db2.gz	LETLAGOKNKFHBP-SNRMKQJTSA-N	-1	3	478.546	0.352	1	30		JCEFHM
CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)N[O-])CCN(S(=O)(=O)C3CC3)CC2)cc1	ZINC000028816878	563079598	/nfs/dbraw/zinc/07/95/98/563079598.db2.gz	HQGORWGMKQFFGB-UHFFFAOYSA-N	-1	3	470.569	0.942	1	30		JCEFHM
CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)N[O-])CCN(S(=O)(=O)N(C)C)CC2)cc1	ZINC000028816904	563079559	/nfs/dbraw/zinc/07/95/59/563079559.db2.gz	MGIMQKIBRRRYRM-UHFFFAOYSA-N	-1	3	473.573	0.256	1	30		JCEFHM
CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)N[O-])CCN(S(=O)(=O)N3CCCC3)CC2)cc1	ZINC000028816908	563079668	/nfs/dbraw/zinc/07/96/68/563079668.db2.gz	GGDBCZZATDMWMQ-UHFFFAOYSA-N	-1	3	499.611	0.791	1	30		JCEFHM
CCCCOc1ccc(S(=O)(=O)N2C[C@H](N3C(=O)CN(C)C3=O)C[C@@H]2C(=O)N[O-])cc1	ZINC000028975048	563090039	/nfs/dbraw/zinc/09/00/39/563090039.db2.gz	TWPPWHMOPIWZMY-CZUORRHYSA-N	-1	3	454.505	0.397	1	30		JCEFHM
CC(C)COc1ccc(S(=O)(=O)N2C[C@H](N3C(=O)CN(C)C3=O)C[C@@H]2C(=O)N[O-])cc1	ZINC000028975053	563090104	/nfs/dbraw/zinc/09/01/04/563090104.db2.gz	JAKYATQFPKVBNE-CZUORRHYSA-N	-1	3	454.505	0.252	1	30		JCEFHM
CN1CC(=O)N([C@@H]2C[C@H](C(=O)N[O-])N(S(=O)(=O)c3ccc(Oc4ccncc4)cc3)C2)C1=O	ZINC000028975070	563090127	/nfs/dbraw/zinc/09/01/27/563090127.db2.gz	REJAGHRLIZEVSB-CXAGYDPISA-N	-1	3	475.483	0.405	1	30		JCEFHM
CCCCOc1ccc(S(=O)(=O)N2C[C@H](N3C(=O)N[C@@H](SC)C3=O)C[C@@H]2C(=O)N[O-])cc1	ZINC000028975076	563090064	/nfs/dbraw/zinc/09/00/64/563090064.db2.gz	NACPMNMCCDZXLH-VMGRFDJRSA-N	-1	3	486.572	0.743	1	30		JCEFHM
CCCCOc1ccc(S(=O)(=O)N2C[C@H](N3C(=O)NC(C)(C)C3=O)C[C@@H]2C(=O)N[O-])cc1	ZINC000028975083	563090121	/nfs/dbraw/zinc/09/01/21/563090121.db2.gz	QGTWMCXPSZIGIN-CZUORRHYSA-N	-1	3	468.532	0.833	1	30		JCEFHM
C=CCN1CC(=O)N([C@@H]2C[C@H](C(=O)N[O-])N(S(=O)(=O)c3ccc(OCCC)cc3)C2)C1=O	ZINC000028975088	563090140	/nfs/dbraw/zinc/09/01/40/563090140.db2.gz	YCKAPRALLQTAKS-RHSMWYFYSA-N	-1	3	466.516	0.563	1	30		JCEFHM
C=CCN1CC(=O)N([C@@H]2C[C@H](C(=O)N[O-])N(S(=O)(=O)c3ccc(OCCCC)cc3)C2)C1=O	ZINC000028975093	563090110	/nfs/dbraw/zinc/09/01/10/563090110.db2.gz	YBPDYJXZXAPGSU-CRAIPNDOSA-N	-1	3	480.543	0.953	1	30		JCEFHM
CCCN1CC(=O)N([C@@H]2C[C@H](C(=O)N[O-])N(S(=O)(=O)c3ccc(OCCOC)cc3)C2)C1=O	ZINC000028975109	563090061	/nfs/dbraw/zinc/09/00/61/563090061.db2.gz	HKQQBEWUPLWAAA-RHSMWYFYSA-N	-1	3	484.531	0.023	1	30		JCEFHM
O=C(N[O-])C1(CS(=O)(=O)N2CCN(c3ccccc3)CC2)CCN(C(=O)O[C@H]2CCOC2)CC1	ZINC000029039786	563091232	/nfs/dbraw/zinc/09/12/32/563091232.db2.gz	JGSJEYLQTZAQRG-IBGZPJMESA-N	-1	3	496.586	0.652	1	30		JCEFHM
CC#CCOc1ccc(S(=O)(=O)N2C[C@H]3OC(C)(C)O[C@H]3[C@H](OC)[C@@H]2C(=O)N[O-])cc1	ZINC000029338506	563100924	/nfs/dbraw/zinc/10/09/24/563100924.db2.gz	NXWFYCXTAINJMY-BRSBDYLESA-N	-1	3	454.501	0.502	1	30		JCEFHM
C[C@@H](NC(=O)[C@@H](Cc1ccccc1)C(=O)N[O-])C(=O)NCC(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000029342424	563101041	/nfs/dbraw/zinc/10/10/41/563101041.db2.gz	TZWQPWGUQCSKDW-CXAGYDPISA-N	-1	3	457.443	0.519	1	30		JCEFHM
C[C@H](NC(=O)[C@@H](Cc1ccccc1)C(=O)N[O-])C(=O)NCC(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000029342426	563101062	/nfs/dbraw/zinc/10/10/62/563101062.db2.gz	TZWQPWGUQCSKDW-SUMWQHHRSA-N	-1	3	457.443	0.519	1	30	in-vitro	JCEFHM
C[C@@H](NC(=O)[C@H](Cc1ccccc1)C(=O)N[O-])C(=O)NCC(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000029342428	563101117	/nfs/dbraw/zinc/10/11/17/563101117.db2.gz	TZWQPWGUQCSKDW-DYVFJYSZSA-N	-1	3	457.443	0.519	1	30		JCEFHM
C[C@H](NC(=O)[C@H](Cc1ccccc1)C(=O)N[O-])C(=O)NCC(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000029342430	563101214	/nfs/dbraw/zinc/10/12/14/563101214.db2.gz	TZWQPWGUQCSKDW-GUYCJALGSA-N	-1	3	457.443	0.519	1	30	in-vivo	JCEFHM
CN([C@@H](CCn1ccc(=O)[nH]c1=O)C(=O)N[O-])S(=O)(=O)c1ccc(Oc2ccccc2)cc1	ZINC000033972679	563111383	/nfs/dbraw/zinc/11/13/83/563111383.db2.gz	VIEQRNPONXPTPB-SFHVURJKSA-N	-1	3	474.495	0.914	1	30		JCEFHM
CN([C@H](CCn1ccc(=O)[nH]c1=O)C(=O)N[O-])S(=O)(=O)c1ccc(Oc2ccccc2)cc1	ZINC000033972680	563111426	/nfs/dbraw/zinc/11/14/26/563111426.db2.gz	VIEQRNPONXPTPB-GOSISDBHSA-N	-1	3	474.495	0.914	1	30		JCEFHM
CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)N[O-])CCN(C(=O)CN3CCOCC3)CC2)cc1	ZINC000034801896	563115888	/nfs/dbraw/zinc/11/58/88/563115888.db2.gz	BNKOGVVBAYMLMZ-UHFFFAOYSA-N	-1	3	493.582	0.309	1	30		JCEFHM
CC#CCOc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)CCC)C[C@H]2C(=O)N[O-])cc1	ZINC000034801925	563115853	/nfs/dbraw/zinc/11/58/53/563115853.db2.gz	LVVFBDASYOIWFN-SFHVURJKSA-N	-1	3	473.573	0.399	1	30		JCEFHM
N=C(N)c1ccc(CNC(=O)[C@@H]2CCNN2C(=O)C(CC2CCCCC2)=NCC(=O)[O-])cn1	ZINC000036107681	581097311	/nfs/dbraw/zinc/09/73/11/581097311.db2.gz	RXJPRQQRAZIIET-MSOLQXFVSA-O	-1	3	458.543	0.759	1	30		JCEFHM
COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)[C@H](C(=O)N[O-])C2)cc1	ZINC000036113633	563122412	/nfs/dbraw/zinc/12/24/12/563122412.db2.gz	VUANPBMJTLCNSC-SFHVURJKSA-N	-1	3	485.540	0.273	1	30		JCEFHM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@H]2[C@H]1CC1=C(C(=O)c3c([O-])ccc(Cl)c3[C@]1(C)O)[C@H]2O	ZINC000038601573	563135143	/nfs/dbraw/zinc/13/51/43/563135143.db2.gz	GBKGBSLWTHWFAQ-RGOJUDCVSA-N	-1	3	462.886	0.553	1	30		JCEFHM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@H]2[C@H]1CC1=C(C(=O)c3c([O-])ccc(Cl)c3[C@]1(C)O)[C@H]2O	ZINC000038601575	563135129	/nfs/dbraw/zinc/13/51/29/563135129.db2.gz	GBKGBSLWTHWFAQ-KPFLYCTASA-N	-1	3	462.886	0.553	1	30		JCEFHM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@H]2[C@@H](O)C3=C(C[C@H]21)[C@@](C)(O)c1c(Cl)ccc([O-])c1C3=O	ZINC000038601577	563135131	/nfs/dbraw/zinc/13/51/31/563135131.db2.gz	GBKGBSLWTHWFAQ-YIXIPOPKSA-N	-1	3	462.886	0.553	1	30		JCEFHM
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@H]2[C@@H](O)C3=C(C[C@H]21)[C@@](C)(O)c1c(Cl)ccc([O-])c1C3=O	ZINC000038601579	563135145	/nfs/dbraw/zinc/13/51/45/563135145.db2.gz	GBKGBSLWTHWFAQ-QFJVQVRJSA-N	-1	3	462.886	0.553	1	30		JCEFHM
N/C(CN1CCN(c2c(F)cc(N3C[C@H](C[N-]C(=O)C(F)F)OC3=O)cc2F)CC1)=N\O	ZINC000040763416	563148049	/nfs/dbraw/zinc/14/80/49/563148049.db2.gz	CVYZJGSBCFELIO-NSHDSACASA-N	-1	3	462.404	0.540	1	30		JCEFHM
CC(=O)OC[C@H]1O[C@@H](Oc2ccc(/C=N\[O-])cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000040877994	563152688	/nfs/dbraw/zinc/15/26/88/563152688.db2.gz	MFDKLAZZQSOZLC-LPHNZDMWSA-N	-1	3	467.427	0.957	1	30		JCEFHM
CN1C[C@H](CC(=O)N2CCCC2)C[C@H](C(=O)N[O-])[C@H]1C(=O)N1CCN(c2ccccc2)CC1	ZINC000040957254	563161150	/nfs/dbraw/zinc/16/11/50/563161150.db2.gz	HOYBUULCSXDSPC-VCOUNFBDSA-N	-1	3	457.575	0.790	1	30		JCEFHM
CN1C[C@@H](CC(=O)N2CCCC2)C[C@H](C(=O)N[O-])[C@H]1C(=O)N1CCN(c2ccccc2)CC1	ZINC000040957257	563161139	/nfs/dbraw/zinc/16/11/39/563161139.db2.gz	HOYBUULCSXDSPC-CBQOVEMMSA-N	-1	3	457.575	0.790	1	30		JCEFHM
O=C(N[O-])[C@H](CCCNS(=O)(=O)c1ccc(F)cc1)NS(=O)(=O)c1ccc(F)cc1	ZINC000040973652	563161576	/nfs/dbraw/zinc/16/15/76/563161576.db2.gz	NVYQSYIBQGEVEY-INIZCTEOSA-N	-1	3	463.484	0.876	1	30		JCEFHM
O=C(C[C@H]1CC[C@H](C(=O)N2CCN(c3ccccc3)CC2)[C@@H](C(=O)N[O-])C1)N1CC[C@@H](O)C1	ZINC000040975141	563161850	/nfs/dbraw/zinc/16/18/50/563161850.db2.gz	FXUWJFZELUGOAQ-NRDMVMEKSA-N	-1	3	458.559	0.856	1	30		JCEFHM
O=C(C[C@@H]1CC[C@H](C(=O)N2CCN(c3ccccc3)CC2)[C@@H](C(=O)N[O-])C1)N1CC[C@@H](O)C1	ZINC000040975143	563161854	/nfs/dbraw/zinc/16/18/54/563161854.db2.gz	FXUWJFZELUGOAQ-PBASOCQRSA-N	-1	3	458.559	0.856	1	30		JCEFHM
COc1ccc(S(=O)(=O)NCCC[C@H](NS(=O)(=O)c2ccc(OC)cc2)C(=O)N[O-])cc1	ZINC000040976136	563162091	/nfs/dbraw/zinc/16/20/91/563162091.db2.gz	AHDKTZLZWZOZGC-SFHVURJKSA-N	-1	3	487.556	0.615	1	30		JCEFHM
CC(=O)OC[C@H]1O[C@@H](Oc2ccc(/C=N\[O-])cc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000045260031	563183118	/nfs/dbraw/zinc/18/31/18/563183118.db2.gz	MFDKLAZZQSOZLC-GSQKERPNSA-N	-1	3	467.427	0.957	1	30		JCEFHM
CC(=O)OC[C@H]1O[C@@H](Oc2ccc(/C=N\[O-])cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000045284214	563183639	/nfs/dbraw/zinc/18/36/39/563183639.db2.gz	MFDKLAZZQSOZLC-RMZBHBSOSA-N	-1	3	467.427	0.957	1	30		JCEFHM
CN1C[C@@H](OC(=O)N2CC=CC2)C[C@H](C(=O)N[O-])[C@H]1C(=O)N1CCN(c2ccccc2)CC1	ZINC000045288553	563184449	/nfs/dbraw/zinc/18/44/49/563184449.db2.gz	FQSNZGGDFVIKEV-UFYCRDLUSA-N	-1	3	457.531	0.538	1	30		JCEFHM
CN1C[C@@H](OC(=O)N2CCCC2)C[C@H](C(=O)N[O-])[C@H]1C(=O)N1CCN(c2ccccc2)CC1	ZINC000045321457	563188239	/nfs/dbraw/zinc/18/82/39/563188239.db2.gz	YYMXPNNILUETLE-UFYCRDLUSA-N	-1	3	459.547	0.762	1	30		JCEFHM
CC(C)C[C@H](NC(=O)c1ccccc1Cl)C(=O)N[C@@H](CCCNC(N)=N[N+](=O)[O-])C(=O)N[O-]	ZINC000045354785	563192240	/nfs/dbraw/zinc/19/22/40/563192240.db2.gz	XWTJFHFTZVAERF-GJZGRUSLSA-N	-1	3	485.929	0.351	1	30		JCEFHM
C#CCN(C)C(=O)C1CCN(c2ccc(S(=O)(=O)C3(C(=O)N[O-])CCOCC3)cc2)CC1	ZINC000049035247	563198682	/nfs/dbraw/zinc/19/86/82/563198682.db2.gz	KURIXYQCCHLXJD-UHFFFAOYSA-N	-1	3	463.556	0.823	1	30		JCEFHM
CC#CCOc1ccc(S(=O)(=O)N[C@H](CCN2C(=O)c3ccccc3C2=O)C(=O)N[O-])cc1	ZINC000049068565	563200972	/nfs/dbraw/zinc/20/09/72/563200972.db2.gz	MWMRJYLEVAWDDL-LJQANCHMSA-N	-1	3	471.491	0.927	1	30		JCEFHM
CC(=O)NCC(=O)COc1cc(O)c2c(c1)CC=CC([O-])=C(O)C(=O)CC[C@@H](C)[C@H](C)OC2=O	ZINC000049113879	563202710	/nfs/dbraw/zinc/20/27/10/563202710.db2.gz	CLCKAGZIABHPCB-ALAFLETCSA-N	-1	3	475.494	0.922	1	30		JCEFHM
CC(=O)NCC(=O)COc1cc(O)c2c(c1)CC=CC(=O)C(O)=C([O-])CC[C@@H](C)[C@H](C)OC2=O	ZINC000049113879	563202709	/nfs/dbraw/zinc/20/27/09/563202709.db2.gz	CLCKAGZIABHPCB-ALAFLETCSA-N	-1	3	475.494	0.922	1	30		JCEFHM
CO[C@]12[C@@H]3N[C@@H]3CN1c1c(c([O-])c(N=C3C=CC(=[NH+]CC(=O)[O-])C=C3)c(C)c1O)[C@@H]2COC(N)=O	ZINC000053271141	563205490	/nfs/dbraw/zinc/20/54/90/563205490.db2.gz	UUEPGBSURYRTMJ-IFFCHPPESA-N	-1	3	483.481	0.826	1	30		JCEFHM
CO[C@@]12[C@@H]3N[C@@H]3CN1c1c(c([O-])c(N=C3C=CC(=[NH+]CC(=O)[O-])C=C3)c(C)c1O)[C@@H]2COC(N)=O	ZINC000053271144	563205448	/nfs/dbraw/zinc/20/54/48/563205448.db2.gz	UUEPGBSURYRTMJ-LWUUPINRSA-N	-1	3	483.481	0.826	1	30		JCEFHM
CO[C@]12[C@@H]3N[C@@H]3CN1c1c(c([O-])c(N=C3C=CC(=NC(N)=O)C=C3)c(C)c1O)[C@@H]2COC(N)=O	ZINC000053271357	563205488	/nfs/dbraw/zinc/20/54/88/563205488.db2.gz	FPSQHOHHYWQDJH-YBRVGAOZSA-N	-1	3	468.470	0.820	1	30		JCEFHM
CO[C@@]12[C@@H]3N[C@@H]3CN1c1c(c([O-])c(N=C3C=CC(=NC(N)=O)C=C3)c(C)c1O)[C@@H]2COC(N)=O	ZINC000053271359	563205454	/nfs/dbraw/zinc/20/54/54/563205454.db2.gz	FPSQHOHHYWQDJH-MNKIOEDSSA-N	-1	3	468.470	0.820	1	30		JCEFHM
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(=O)[O-]	ZINC000053275915	563205494	/nfs/dbraw/zinc/20/54/94/563205494.db2.gz	WBYSFZWJSLRVJP-CADBVGFASA-N	-1	3	484.688	0.908	1	30		JCEFHM
COc1cc2cc(C)c(C(=O)CCC=O)c([O-])c2c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	ZINC000085592507	560065830	/nfs/dbraw/zinc/06/58/30/560065830.db2.gz	SJNWZUHXWZWURW-DGHBBABESA-N	-1	3	450.440	0.203	1	30	biogenic,in-vitro	JCEFHM