smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)N[O-])CCN(C(=O)C(C)(CO)CO)CC2)cc1	ZINC000003924194	562929962	/nfs/dbraw/zinc/92/99/62/562929962.db2.gz	NILIMKWDWHKQOZ-UHFFFAOYSA-N	-1	3	482.555	-0.033	1	30		JBEFHM
CS(=O)(=O)CCCOc1ccc(S(=O)(=O)N2Cc3nccnc3C[C@@H]2C(=O)N[O-])cc1	ZINC000013472418	562965936	/nfs/dbraw/zinc/96/59/36/562965936.db2.gz	KQVZYORGKFJZFW-QGZVFWFLSA-N	-1	3	470.529	-0.089	1	30		JBEFHM
CN(C)S(=O)(=O)N1CCN(S(=O)(=O)N2CC=C(c3ccc(F)cc3)CC2)[C@@H](C(=O)N[O-])C1	ZINC000013587234	562976982	/nfs/dbraw/zinc/97/69/82/562976982.db2.gz	HNYFEXVRCNMJLW-QGZVFWFLSA-N	-1	3	491.567	-0.542	1	30		JBEFHM
COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3sc(N)nc3C)C[C@@H]2C(=O)N[O-])cc1	ZINC000013804594	562994911	/nfs/dbraw/zinc/99/49/11/562994911.db2.gz	HWRVCRDVLWYPOY-CYBMUJFWSA-N	-1	3	491.573	-0.388	1	30		JBEFHM
COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3c(C)noc3C)C[C@@H]2C(=O)N[O-])cc1	ZINC000013804596	562994974	/nfs/dbraw/zinc/99/49/74/562994974.db2.gz	XVZWTHXPJUVJAU-OAHLLOKOSA-N	-1	3	474.517	-0.131	1	30		JBEFHM
COCCOc1ccc(S(=O)(=O)N2C[C@@H](N3C(=O)CN(C)C3=O)C[C@@H]2C(=O)N[O-])cc1	ZINC000013835762	563001468	/nfs/dbraw/zinc/00/14/68/563001468.db2.gz	UJUNISWMIDZDSX-SWLSCSKDSA-N	-1	3	456.477	-0.757	1	30		JBEFHM
C=CCN1CC(=O)N([C@H]2C[C@H](C(=O)N[O-])N(S(=O)(=O)c3ccc(OCCOC)cc3)C2)C1=O	ZINC000013835770	563001522	/nfs/dbraw/zinc/00/15/22/563001522.db2.gz	WUVSVKLVNMIEJM-WMLDXEAASA-N	-1	3	482.515	-0.201	1	30		JBEFHM
COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cn(C)cn3)CC[C@@H]2C(=O)N[O-])cc1	ZINC000025969393	563020690	/nfs/dbraw/zinc/02/06/90/563020690.db2.gz	CNDCCBOSTVCBMM-OAHLLOKOSA-N	-1	3	473.533	-0.612	1	30		JBEFHM
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[O-]	ZINC000026506937	563029502	/nfs/dbraw/zinc/02/95/02/563029502.db2.gz	CQDAFYLHQFLUGH-OALUTQOASA-N	-1	3	458.471	-0.506	1	30		JBEFHM
CNC(=O)CNC(=O)[C@@H]1CCCCNC(=O)OCCC[C@H](C(=O)N[O-])[C@@H](CC(C)C)C(=O)N1	ZINC000026578055	563031026	/nfs/dbraw/zinc/03/10/26/563031026.db2.gz	FFSKLCWTHQRGRX-XHSDSOJGSA-N	-1	3	471.555	-0.192	1	30		JBEFHM
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H]([N-]S(=O)(=O)c1c[nH]cn1)C(=O)NO)C(C)(C)C	ZINC000027552306	563046062	/nfs/dbraw/zinc/04/60/62/563046062.db2.gz	JUXPFZBFGMXKKR-KWCYVHTRSA-N	-1	3	460.557	-0.499	1	30		JBEFHM
C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[O-]	ZINC000027865507	563052317	/nfs/dbraw/zinc/05/23/17/563052317.db2.gz	WQQXUBKIAFYSHU-CCKFTAQKSA-N	-1	3	471.514	-0.884	1	30		JBEFHM
C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)NC(=O)CC(=O)N[O-]	ZINC000027867456	563052446	/nfs/dbraw/zinc/05/24/46/563052446.db2.gz	RZFBBVHHCGRVRQ-CCKFTAQKSA-N	-1	3	471.514	-0.537	1	30		JBEFHM
CSCC[C@H](N)C(=O)N([O-])C[C@H]1O[C@@H](CCn2nnc(-c3ccccc3)n2)[C@H](O)[C@@H]1O	ZINC000028091336	563055675	/nfs/dbraw/zinc/05/56/75/563055675.db2.gz	ZXYHDDBYHYKLSF-ZOFXXKQRSA-N	-1	3	452.537	-0.482	1	30		JBEFHM
COC(=O)[C@@H]1Cc2cccc(c2)C[C@H](NC(C)=O)C(=O)N[C@@H](CCCCCC(=O)N[O-])C(=O)N1	ZINC000028643992	563073155	/nfs/dbraw/zinc/07/31/55/563073155.db2.gz	MEJRAHCJERXHEQ-FHWLQOOXSA-N	-1	3	476.530	-0.112	1	30		JBEFHM
COC(=O)[C@@H](Cc1cccc(C[C@H](NC(C)=O)C(=O)[O-])c1)NC(=O)[C@@H](N)CCCCCC(=O)NO	ZINC000028644260	563073163	/nfs/dbraw/zinc/07/31/63/563073163.db2.gz	FPRGWMQQGYPUDP-GBESFXJTSA-N	-1	3	494.545	-0.198	1	30		JBEFHM
COC(=O)[C@H](Cc1cccc(C[C@H](NC(C)=O)C(=O)[O-])c1)NC(=O)[C@@H](N)CCCCCC(=O)NO	ZINC000028644263	563073174	/nfs/dbraw/zinc/07/31/74/563073174.db2.gz	FPRGWMQQGYPUDP-FHWLQOOXSA-N	-1	3	494.545	-0.198	1	30		JBEFHM
CN(C)c1ccc(O)c2c1C[C@@H]1C[C@@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)[C@H](O)[C@H]1C2=O	ZINC000028767268	563078915	/nfs/dbraw/zinc/07/89/15/563078915.db2.gz	HJHPLWMPHVJJKW-KGFJCOHMSA-N	-1	3	459.499	-0.648	1	30		JBEFHM
CN(C)c1ccc(O)c2c1C[C@@H]1C[C@@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)[C@H](O)[C@H]1C2=O	ZINC000028767268	563078914	/nfs/dbraw/zinc/07/89/14/563078914.db2.gz	HJHPLWMPHVJJKW-KGFJCOHMSA-N	-1	3	459.499	-0.648	1	30		JBEFHM
COCCOc1ccc(S(=O)(=O)N2C[C@H](N3C(=O)CN(C)C3=O)C[C@@H]2C(=O)N[O-])cc1	ZINC000028975059	563090138	/nfs/dbraw/zinc/09/01/38/563090138.db2.gz	UJUNISWMIDZDSX-IUODEOHRSA-N	-1	3	456.477	-0.757	1	30		JBEFHM
C=CCN1CC(=O)N([C@@H]2C[C@H](C(=O)N[O-])N(S(=O)(=O)c3ccc(OCCOC)cc3)C2)C1=O	ZINC000028975098	563090071	/nfs/dbraw/zinc/09/00/71/563090071.db2.gz	WUVSVKLVNMIEJM-RHSMWYFYSA-N	-1	3	482.515	-0.201	1	30		JBEFHM
COC(=O)N1c2c(cccc2[O-])[C@@]23CCN4C[C@@H]5O[C@@H]5[C@]5(CC[C@]12[C@](O)(C(=O)OC)[C@@H]5O)[C@H]43	ZINC000029042213	563091882	/nfs/dbraw/zinc/09/18/82/563091882.db2.gz	SNYWZYAYAZZSTH-XOVVLEAVSA-N	-1	3	458.467	-0.131	1	30		JBEFHM
COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3sc(N)nc3C)C[C@H]2C(=O)N[O-])cc1	ZINC000036113631	563122424	/nfs/dbraw/zinc/12/24/24/563122424.db2.gz	HWRVCRDVLWYPOY-ZDUSSCGKSA-N	-1	3	491.573	-0.388	1	30		JBEFHM
COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3c(C)noc3C)C[C@H]2C(=O)N[O-])cc1	ZINC000036113639	563122396	/nfs/dbraw/zinc/12/23/96/563122396.db2.gz	XVZWTHXPJUVJAU-HNNXBMFYSA-N	-1	3	474.517	-0.131	1	30		JBEFHM
CN(C)c1ccc(O)c2c1C[C@@H]1C[C@@H]3[C@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)[C@H](O)[C@@H]1C2=O	ZINC000038140656	563131213	/nfs/dbraw/zinc/13/12/13/563131213.db2.gz	HJHPLWMPHVJJKW-IVYMCRGMSA-N	-1	3	459.499	-0.648	1	30		JBEFHM
CN(C)c1ccc(O)c2c1C[C@@H]1C[C@@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)[C@H](O)[C@@H]1C2=O	ZINC000038140656	563131212	/nfs/dbraw/zinc/13/12/12/563131212.db2.gz	HJHPLWMPHVJJKW-IVYMCRGMSA-N	-1	3	459.499	-0.648	1	30		JBEFHM
O=C(N[O-])[C@H](CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000040425204	563143092	/nfs/dbraw/zinc/14/30/92/563143092.db2.gz	BCGORVDYJLTYKW-AWEZNQCLSA-N	-1	3	489.444	-0.366	1	30		JBEFHM
O=C(N[O-])[C@@H](CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000040425206	563143100	/nfs/dbraw/zinc/14/31/00/563143100.db2.gz	BCGORVDYJLTYKW-CQSZACIVSA-N	-1	3	489.444	-0.366	1	30		JBEFHM
COc1ccc(S(=O)(=O)N2CCCN(C(=O)CNOC(=O)C(C)(C)C)C[C@H]2C(=O)N[O-])cc1	ZINC000040614090	563146954	/nfs/dbraw/zinc/14/69/54/563146954.db2.gz	MODHAVAUWHEELR-INIZCTEOSA-N	-1	3	486.547	-0.114	1	30		JBEFHM
COc1ccc(S(=O)(=O)N2CCCN(C(=O)CNOC(=O)C(C)(C)C)C[C@@H]2C(=O)N[O-])cc1	ZINC000040614092	563146966	/nfs/dbraw/zinc/14/69/66/563146966.db2.gz	MODHAVAUWHEELR-MRXNPFEDSA-N	-1	3	486.547	-0.114	1	30		JBEFHM
CN(C)c1ccc2c(c1O)C(=O)[C@H]1[C@@H](O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@H]3C[C@H]1C2	ZINC000040801967	563148583	/nfs/dbraw/zinc/14/85/83/563148583.db2.gz	XWKLAJNWXHTIBE-VHMQWACVSA-N	-1	3	459.499	-0.648	1	30		JBEFHM
CN(C)c1ccc2c(c1O)C(=O)[C@H]1[C@@H](O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3C[C@H]1C2	ZINC000040801967	563148582	/nfs/dbraw/zinc/14/85/82/563148582.db2.gz	XWKLAJNWXHTIBE-VHMQWACVSA-N	-1	3	459.499	-0.648	1	30		JBEFHM
COc1ccc(S(=O)(=O)NC[C@H](NS(=O)(=O)c2ccc(OC)cc2)C(=O)N[O-])cc1	ZINC000040973068	563161374	/nfs/dbraw/zinc/16/13/74/563161374.db2.gz	ZUAZPXLMAVHRDA-INIZCTEOSA-N	-1	3	459.502	-0.165	1	30		JBEFHM
COc1ccc(S(=O)(=O)NC[C@@H](NS(=O)(=O)c2ccc(OC)cc2)C(=O)N[O-])cc1	ZINC000040973070	563161404	/nfs/dbraw/zinc/16/14/04/563161404.db2.gz	ZUAZPXLMAVHRDA-MRXNPFEDSA-N	-1	3	459.502	-0.165	1	30		JBEFHM
CCCCCCCCCC[C@H](N)C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000043422835	563169943	/nfs/dbraw/zinc/16/99/43/563169943.db2.gz	GZTJNBSWMKYEIE-YYJCOMGZSA-N	-1	3	484.550	-0.417	1	30		JBEFHM
CCCCCCCCCC[C@@H](N)C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000043422836	563169955	/nfs/dbraw/zinc/16/99/55/563169955.db2.gz	GZTJNBSWMKYEIE-WGDRKZMKSA-N	-1	3	484.550	-0.417	1	30		JBEFHM
CCCCCCCCCC[C@H](N)C(=O)N[C@@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000043422837	563169957	/nfs/dbraw/zinc/16/99/57/563169957.db2.gz	GZTJNBSWMKYEIE-ZCCDXSCESA-N	-1	3	484.550	-0.417	1	30		JBEFHM
CCCCCCCCCC[C@@H](N)C(=O)N[C@@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000043422838	563169959	/nfs/dbraw/zinc/16/99/59/563169959.db2.gz	GZTJNBSWMKYEIE-ORRCJIOJSA-N	-1	3	484.550	-0.417	1	30		JBEFHM
NC(=N[N+](=O)[O-])NCCC[C@H](NC(=O)c1ccccc1I)C(=O)N[O-]	ZINC000045285664	563183857	/nfs/dbraw/zinc/18/38/57/563183857.db2.gz	FNMVBIGRXKCAGO-JTQLQIEISA-N	-1	3	464.220	-0.229	1	30		JBEFHM
NC(=N[N+](=O)[O-])NCCC[C@H](NC(=O)c1ccc(Br)c([N+](=O)[O-])c1)C(=O)N[O-]	ZINC000045302116	563186032	/nfs/dbraw/zinc/18/60/32/563186032.db2.gz	IJFGERLKSYMSLO-VIFPVBQESA-N	-1	3	462.217	-0.163	1	30		JBEFHM
CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(N)=N[N+](=O)[O-])C(=O)N[O-]	ZINC000045338739	563190856	/nfs/dbraw/zinc/19/08/56/563190856.db2.gz	RRKBVNNLIRANCO-QWRGUYRKSA-N	-1	3	465.533	-0.501	1	30		JBEFHM
NC(=N[N+](=O)[O-])NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N[O-]	ZINC000045358908	563192761	/nfs/dbraw/zinc/19/27/61/563192761.db2.gz	QZVYFTYMHSJCNF-ROUUACIJSA-N	-1	3	485.501	-0.106	1	30		JBEFHM
CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N[N+](=O)[O-])C(=O)N[O-]	ZINC000045364567	563192819	/nfs/dbraw/zinc/19/28/19/563192819.db2.gz	VAIXJDVUSNCVHE-ULQDDVLXSA-N	-1	3	494.553	-0.837	1	30		JBEFHM
C[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)N[C@@H](CCCNC(N)=N[N+](=O)[O-])C(=O)N[O-]	ZINC000045366654	563193173	/nfs/dbraw/zinc/19/31/73/563193173.db2.gz	BFONLFXAGOPXCU-UFBFGSQYSA-N	-1	3	478.293	-0.022	1	30		JBEFHM