smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CO[C@]12[C@H]3N[C@H]3CN1c1c(c(O)c(/N=N/C(=O)c3cccnc3)c(C)c1O)[C@H]2COC(N)=O	ZINC000017730128	563014325	/nfs/dbraw/zinc/01/43/25/563014325.db2.gz	QABJJSCWWMIASP-IRBKVVRRSA-N	0	0	454.443	1.421	1	10		JDCFRN
COC(=O)CN[P@](=O)(OC[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-])Oc1ccccc1	ZINC000040368715	563137017	/nfs/dbraw/zinc/13/70/17/563137017.db2.gz	MAFZIOQPAZPMFG-GRLGGWJPSA-N	0	0	494.401	1.778	1	10		JDCFRN
CCCOCCn1c2cc(-c3ccc(OC)nc3)cnc2nc(NCC(=O)N2CCOCC2)c1=O	ZINC000045260028	563183126	/nfs/dbraw/zinc/18/31/26/563183126.db2.gz	KGOKOBTVRHTIMC-UHFFFAOYSA-N	0	0	482.541	1.559	1	10		JDCFRN
CCCOCCn1c2cc(-c3ccc(OC)nc3)ncc2nc(N2CCN(CCCO)CC2)c1=O	ZINC000045336028	563190150	/nfs/dbraw/zinc/19/01/50/563190150.db2.gz	FHFJVFOTDIRAOD-UHFFFAOYSA-N	0	0	482.585	1.793	1	10		JDCFRN
N=c1oc2cc(O)c(O)cc2cc1C(=O)NCCCCNC(=O)c1cc2cc(O)c(O)cc2oc1=N	ZINC000049070563	563201178	/nfs/dbraw/zinc/20/11/78/563201178.db2.gz	CMHXJFWEROQJQM-UHFFFAOYSA-N	0	0	494.460	1.900	1	10		JDCFRN
N=c1oc2cc(O)c(O)cc2cc1C(=O)NCCCNC(=O)c1cc2cc(O)c(O)cc2oc1=N	ZINC000049070526	563201220	/nfs/dbraw/zinc/20/12/20/563201220.db2.gz	FKOFIPBOYPUDNV-UHFFFAOYSA-N	0	0	480.433	1.510	1	10		JDCFRN
N=c1oc2c(ccc(O)c2O)cc1C(=O)NCCCNC(=O)c1cc2ccc(O)c(O)c2oc1=N	ZINC000049088221	563201677	/nfs/dbraw/zinc/20/16/77/563201677.db2.gz	WOZKPVAKLXHYED-UHFFFAOYSA-N	0	0	480.433	1.510	1	10		JDCFRN
Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](COC(=O)NCCCC(=O)OC(C)(C)C)O2)c(=O)[nH]c1=O	ZINC000027871975	563052392	/nfs/dbraw/zinc/05/23/92/563052392.db2.gz	MJCSASOYZZZKDX-MCIONIFRSA-N	0	0	452.468	1.660	1	10		JDCFRN
CCCOCCn1c2cc(-c3ccc(OC)nc3)ncc2nc(NCC(=O)N2CCOCC2)c1=O	ZINC000045245643	563181823	/nfs/dbraw/zinc/18/18/23/563181823.db2.gz	IAZOKMQVDLHWPI-UHFFFAOYSA-N	0	0	482.541	1.559	1	10		JDCFRN
CCCOCCn1c2cc(-c3ccc(OC)nc3)ncc2nc(NCC(=O)N2CCN(C)CC2)c1=O	ZINC000045321910	563188336	/nfs/dbraw/zinc/18/83/36/563188336.db2.gz	OTXJWGJRGDMLHV-UHFFFAOYSA-N	0	0	495.584	1.475	1	10		JDCFRN
O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@]2(O)C[C@@H](OC2=O)[C@@H]1OC(=O)/C=C/c1ccc(O)c(O)c1	ZINC000095617913	571796591	/nfs/dbraw/zinc/79/65/91/571796591.db2.gz	ZLYIWYCHNAZAQI-PSEXTPKNSA-N	0	0	498.440	1.510	1	10	endogenous,in-man	JDCFRN
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(ccc(O)c3CN3CCOCC3)nc2-1	ZINC000026008716	563021685	/nfs/dbraw/zinc/02/16/85/563021685.db2.gz	HHGDSMGXVQDEOV-VWLOTQADSA-N	0	0	463.490	1.617	1	10		JDCFRN
COc1ccc(N2CCN(CCNC(=O)CCS(=O)(=O)c3cccc4nsnc43)CC2)cc1	ZINC000059860390	563209391	/nfs/dbraw/zinc/20/93/91/563209391.db2.gz	CNGLMKLENDZKKI-UHFFFAOYSA-N	0	0	489.623	1.802	3	10		JDCFRN
C[N+](C)(CCC=C1c2ccccc2CCc2ccccc21)[C@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000299854263	717181932	/nfs/dbraw/zinc/18/19/32/717181932.db2.gz	WXMXRAPAGYPAJI-GIDFYXQGSA-O	0	0	454.543	1.576	1	10		JDCFRN
O=C1c2ccccc2C(=O)c2c(O)c(O[C@H]3O[C@@H](C4(O)CCCCC4)[C@H](O)[C@@H](O)[C@@H]3O)ccc21	ZINC000085593198	291465211	/nfs/dbraw/zinc/46/52/11/291465211.db2.gz	MTNIGJJRFUPYBS-SJSRKZJXSA-N	0	0	470.474	1.049	1	10	biogenic,in-vitro	JDCFRN
COc1ccc(N2CCN(C(=O)CCNS(=O)(=O)c3ccc4c(c3)CCC(=O)N4)CC2)cc1	ZINC000004057017	562932054	/nfs/dbraw/zinc/93/20/54/562932054.db2.gz	PYIZPCKLQPTKCS-UHFFFAOYSA-N	0	0	472.567	1.597	3	10		JDCFRN
O=C(CN1CCOCC1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CN3CCOCC3)cc1C2=O	ZINC000013780876	562991938	/nfs/dbraw/zinc/99/19/38/562991938.db2.gz	RDUDGLRJNZMVNR-UHFFFAOYSA-N	0	0	492.532	1.003	1	10		JDCFRN
CN1C(=O)[C@](O)(Cc2ccc(O)c(O)c2)N(C)C(=O)[C@@H]1Cc1c[nH]c2cccc([N+](=O)[O-])c12	ZINC000014765767	563006370	/nfs/dbraw/zinc/00/63/70/563006370.db2.gz	NJJFTPZLHKIMEF-KSFYIVLOSA-N	0	0	454.439	1.260	1	10		JDCFRN
Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)NCCCC(=O)OC(C)(C)C)O2)c(=O)[nH]c1=O	ZINC000027871990	563052387	/nfs/dbraw/zinc/05/23/87/563052387.db2.gz	MJCSASOYZZZKDX-MJBXVCDLSA-N	0	0	452.468	1.660	1	10		JDCFRN
CCCOCCn1c2cc(-c3ccc(OC)nc3)cnc2nc(NCC(=O)N2CCN(C)CC2)c1=O	ZINC000045317211	563187505	/nfs/dbraw/zinc/18/75/05/563187505.db2.gz	VYLBTDDVUFATED-UHFFFAOYSA-N	0	0	495.584	1.475	1	10		JDCFRN
CCN(CCN(CC)S(=O)(=O)c1ccc(O)c(O)c1)S(=O)(=O)c1ccc(O)c(O)c1	ZINC000045368132	563193463	/nfs/dbraw/zinc/19/34/63/563193463.db2.gz	KULDNHPCSUYZFZ-UHFFFAOYSA-N	0	0	460.530	1.230	1	10		JDCFRN
C[N+](C)(CC/C=C1/c2ccccc2C[C@H](O)c2ccccc21)[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000033985262	717123870	/nfs/dbraw/zinc/12/38/70/717123870.db2.gz	ROSNKPATLOVTEX-LOTGNIMPSA-O	0	0	470.542	1.067	1	10		JDCFRN
NS(=O)(=O)c1ccc(Nc2c3ccccc3nc3c(C(=O)NC(CO)(CO)CO)cccc32)cc1	ZINC000005742199	562934729	/nfs/dbraw/zinc/93/47/29/562934729.db2.gz	WQEPGRUINPRKNF-UHFFFAOYSA-N	0	0	496.545	1.225	1	10		JDCFRN
COC(=O)[C@H](Cc1ccccc1)NC(=O)OC[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-]	ZINC000005822764	562935084	/nfs/dbraw/zinc/93/50/84/562935084.db2.gz	HTPPGALRIFVVCQ-QZWWFDLISA-N	0	0	472.458	1.322	1	10		JDCFRN
COC(=O)[C@H](Cc1ccccc1)NC(=O)OC[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-]	ZINC000005822765	562935121	/nfs/dbraw/zinc/93/51/21/562935121.db2.gz	HTPPGALRIFVVCQ-LTIDMASMSA-N	0	0	472.458	1.322	1	10		JDCFRN
Cc1ccc2c(c1)cc1c(c2O)C(=O)c2c(O)cc3c(c2C1=O)O[C@@H]1O[C@@]3(C)[C@H](O)[C@@H](N(C)C)[C@H]1O	ZINC000011592971	562957370	/nfs/dbraw/zinc/95/73/70/562957370.db2.gz	HQNMNCHWQYMBPJ-LZNULQBSSA-N	0	0	491.496	1.951	1	10		JDCFRN
COc1cc(/C=C/S(=O)(=O)CS(=O)(=O)/C=C/c2cc(O)c(O)c(OC)c2)cc(O)c1O	ZINC000013646556	562980713	/nfs/dbraw/zinc/98/07/13/562980713.db2.gz	COCFMPNTSPMSOU-GGWOSOGESA-N	0	0	472.493	1.955	1	10		JDCFRN
CNC(=O)OCCN(CCOC(=O)NC)Cc1cc(OC)c2c(c1)C(=O)c1cccc(O)c1C2=O	ZINC000029391090	563101672	/nfs/dbraw/zinc/10/16/72/563101672.db2.gz	ONPKWMDZSVLLLI-UHFFFAOYSA-N	0	0	485.493	1.690	1	10		JDCFRN
CC(=O)OC[C@H]1O[C@@H](n2cc(C=C3C(=O)N(c4ccccc4)N=C3C)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O	ZINC000034809362	563116594	/nfs/dbraw/zinc/11/65/94/563116594.db2.gz	PJVOXMALRXFADS-VYLJCTPUSA-N	0	0	496.476	1.125	1	10		JDCFRN
COC(=O)CN[P@](=O)(OC[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-])Oc1ccccc1	ZINC000040368716	563137010	/nfs/dbraw/zinc/13/70/10/563137010.db2.gz	MAFZIOQPAZPMFG-QUXGWWOBSA-N	0	0	494.401	1.778	1	10		JDCFRN
N=c1oc2c(ccc(O)c2O)cc1C(=O)NCCNC(=O)c1cc2ccc(O)c(O)c2oc1=N	ZINC000049070557	563201198	/nfs/dbraw/zinc/20/11/98/563201198.db2.gz	GNUASFZMLHVMHE-UHFFFAOYSA-N	0	0	466.406	1.120	1	10		JDCFRN
Cc1cc(O)c2c(c1)C(=O)c1c3ccccc3c3c(c1C2=O)O[C@]1(CC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000085568763	291463733	/nfs/dbraw/zinc/46/37/33/291463733.db2.gz	QUASYWGQAZJJTM-NJXHNBMGSA-N	0	0	492.480	1.124	1	10	biogenic,in-vitro	JDCFRN
O=C1c2ccccc2C(=O)c2c(Nc3cccc(S(=O)(=O)N(CCO)CCO)c3)ccc(O)c21	ZINC000004973205	562933860	/nfs/dbraw/zinc/93/38/60/562933860.db2.gz	NKOJGIFYIPKJDV-UHFFFAOYSA-N	0	0	482.514	1.887	1	10		JDCFRN
CNC(=O)OCCN(CCOC(=O)NC)Cc1cc(OC)c2c(c1)C(=O)c1cccc(OC)c1C2=O	ZINC000029348162	563101427	/nfs/dbraw/zinc/10/14/27/563101427.db2.gz	SHAZWFRUFNHORC-UHFFFAOYSA-N	0	0	499.520	1.993	1	10		JDCFRN
Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H](COC(=O)NCCCC(=O)OC(C)(C)C)O2)c(=O)[nH]c1=O	ZINC000038145278	563131620	/nfs/dbraw/zinc/13/16/20/563131620.db2.gz	MJCSASOYZZZKDX-IHRRRGAJSA-N	0	0	452.468	1.660	1	10		JDCFRN
CCCOCCn1c2cc(-c3ccc(OC)nc3)ncc2nc(NCC(=O)N2CCC(O)CC2)c1=O	ZINC000045260025	563183119	/nfs/dbraw/zinc/18/31/19/563183119.db2.gz	RNGOEGWXBHOIFX-UHFFFAOYSA-N	0	0	496.568	1.684	1	10		JDCFRN
CCCOCCn1c2cc(-c3ccc(OC)nc3)ncc2nc(N2CCN(C[C@H](C)O)CC2)c1=O	ZINC000045339591	563191162	/nfs/dbraw/zinc/19/11/62/563191162.db2.gz	JWZQBERYCMZHJF-SFHVURJKSA-N	0	0	482.585	1.792	1	10		JDCFRN
O=S(=O)(NCCCCCCNS(=O)(=O)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1	ZINC000045371443	563193772	/nfs/dbraw/zinc/19/37/72/563193772.db2.gz	UKFFMFMSENCXOI-UHFFFAOYSA-N	0	0	460.530	1.326	1	10		JDCFRN
N=c1oc2cc(O)c(O)cc2cc1C(=O)NCCNC(=O)c1cc2cc(O)c(O)cc2oc1=N	ZINC000049071564	563201349	/nfs/dbraw/zinc/20/13/49/563201349.db2.gz	XZLPFMGUWBWCGR-UHFFFAOYSA-N	0	0	466.406	1.120	1	10		JDCFRN
CC(=O)N[C@@H](CC1=CC(=NNc2ccc([N+](C)(C)C)cc2)C(=O)C=C1)C(=O)NCC(=O)NCC(=O)[O-]	ZINC000064633595	717132302	/nfs/dbraw/zinc/13/23/02/717132302.db2.gz	LSXOJNHPYUBBIS-FQEVSTJZSA-O	0	0	499.548	1.369	1	10	in-vitro	JDCFRN
C[N+](C)(CC/C=C1/c2ccccc2C[C@H](O)c2ccccc21)[C@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000299853892	717181775	/nfs/dbraw/zinc/18/17/75/717181775.db2.gz	ROSNKPATLOVTEX-ZESPRGJVSA-O	0	0	470.542	1.067	1	10		JDCFRN
O=C1c2cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2C(=O)C2=C(O)CC(C3CCCCC3)C=C12	ZINC000085592440	291465207	/nfs/dbraw/zinc/46/52/07/291465207.db2.gz	OJBBEMIQVSKVIY-FBTWPTJXSA-N	0	0	486.517	1.439	1	10	biogenic,in-vitro	JDCFRN
O=C1c2cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2C(=O)C2=C(O)CC(C3CCCC3)C=C12	ZINC000085592439	291465221	/nfs/dbraw/zinc/46/52/21/291465221.db2.gz	QDDDCBSLVPKNLC-PKGXVXIQSA-N	0	0	472.490	1.049	1	10	biogenic,in-vitro	JDCFRN
CC(=O)O[C@@H]1c2c3c(n(C#N)c2[C@H](OC(C)=O)[C@](C)(O)[C@H]1OC(C)=O)C(=O)c1c(O)cccc1C3=O	ZINC000004984371	560200358	/nfs/dbraw/zinc/20/03/58/560200358.db2.gz	BQWLWNOFIHHESO-SBFWRKJZSA-N	0	0	496.428	1.203	1	10	in-vitro	JDCFRN
COc1ccc2c(c1)c(/C=C1/c3cc(S(=O)(=O)NCCC(N)=O)ccc3NC1=O)cn2C	ZINC000013538949	562972935	/nfs/dbraw/zinc/97/29/35/562972935.db2.gz	FMAJMCVSAGAPDM-NVMNQCDNSA-N	0	0	454.508	1.833	1	10		JDCFRN
COC(=O)CN[P@](=O)(OC[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])Oc1ccccc1	ZINC000025998930	563021262	/nfs/dbraw/zinc/02/12/62/563021262.db2.gz	MAFZIOQPAZPMFG-BNDJOOPNSA-N	0	0	494.401	1.778	1	10		JDCFRN
CN(C)CCN(C)C(=O)c1cc2c(s1)C(=O)c1sc(C(=O)N(C)CCN(C)C)cc1C2=O	ZINC000028893907	563085497	/nfs/dbraw/zinc/08/54/97/563085497.db2.gz	JVKIJNPQGMRVBS-UHFFFAOYSA-N	0	0	476.624	1.852	1	10		JDCFRN
C[N+](C)(CCC=C1c2ccccc2CCc2ccccc21)[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000031290891	563107973	/nfs/dbraw/zinc/10/79/73/563107973.db2.gz	WXMXRAPAGYPAJI-ARXROMJUSA-O	0	0	454.543	1.576	1	10		JDCFRN
CC[C@@]1(C(=O)NCCN2CCOCC2)OC(=O)c2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1	ZINC000040897289	563154183	/nfs/dbraw/zinc/15/41/83/563154183.db2.gz	KHPPRSXVWKGVNO-AREMUKBSSA-N	0	0	474.517	1.649	1	10		JDCFRN
CCCOCCn1c2cc(-c3ccc(OC)nc3)ncc2nc(N2CCN(C[C@@H](C)O)CC2)c1=O	ZINC000045339600	563191138	/nfs/dbraw/zinc/19/11/38/563191138.db2.gz	JWZQBERYCMZHJF-GOSISDBHSA-N	0	0	482.585	1.792	1	10		JDCFRN
N=c1oc2c(ccc(O)c2O)cc1C(=O)NCCCCNC(=O)c1cc2ccc(O)c(O)c2oc1=N	ZINC000049087507	563201584	/nfs/dbraw/zinc/20/15/84/563201584.db2.gz	IEPGJHAKNHDXTF-UHFFFAOYSA-N	0	0	494.460	1.900	1	10		JDCFRN
O=C(/C=C/c1ccccc1[N+](=O)[O-])N1CCN(CCCNC(=O)c2cc(O)c(O)c(O)c2)CC1	ZINC000058582392	563207778	/nfs/dbraw/zinc/20/77/78/563207778.db2.gz	OYSKULJUVLIWHX-VOTSOKGWSA-N	0	0	470.482	1.689	1	10		JDCFRN
C[N+](C)(CC/C=C1/c2ccccc2C[C@@H](O)c2ccccc21)[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000033985263	717124129	/nfs/dbraw/zinc/12/41/29/717124129.db2.gz	ROSNKPATLOVTEX-OACGKPMFSA-O	0	0	470.542	1.067	1	10		JDCFRN
Cc1ccc2c(c1)cc1c(c2O)C(=O)c2c(O)cc3c(c2C1=O)O[C@@H]1O[C@@]3(C)[C@@H](O)[C@@H](N(C)C)[C@H]1O	ZINC000005440133	562933995	/nfs/dbraw/zinc/93/39/95/562933995.db2.gz	HQNMNCHWQYMBPJ-OUDJFBKESA-N	0	0	491.496	1.951	1	10		JDCFRN
COC(=O)[C@H](Cc1ccccc1)NC(=O)OC[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-]	ZINC000005822762	562935082	/nfs/dbraw/zinc/93/50/82/562935082.db2.gz	HTPPGALRIFVVCQ-QAETUUGQSA-N	0	0	472.458	1.322	1	10		JDCFRN
COC(=O)[C@H](Cc1ccccc1)NC(=O)OC[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-]	ZINC000005822763	562935092	/nfs/dbraw/zinc/93/50/92/562935092.db2.gz	HTPPGALRIFVVCQ-LUKYLMHMSA-N	0	0	472.458	1.322	1	10		JDCFRN
Cc1ccc2c(c1)cc1c(c2O)C(=O)c2c(O)cc3c(c2C1=O)O[C@@H]1O[C@@]3(C)[C@H](O)[C@H](N(C)C)[C@H]1O	ZINC000011592970	562957383	/nfs/dbraw/zinc/95/73/83/562957383.db2.gz	HQNMNCHWQYMBPJ-PDNMKEEMSA-N	0	0	491.496	1.951	1	10		JDCFRN
Cc1ccc2c(c1)cc1c(c2O)C(=O)c2c(O)cc3c(c2C1=O)O[C@@H]1O[C@@]3(C)[C@H](O)[C@@H](N(C)C)[C@@H]1O	ZINC000011592973	562957404	/nfs/dbraw/zinc/95/74/04/562957404.db2.gz	HQNMNCHWQYMBPJ-UHJJGBGMSA-N	0	0	491.496	1.951	1	10		JDCFRN
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