smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000008997303	554858615	/nfs/dbraw/zinc/85/86/15/554858615.db2.gz	GOQSXAYRWFUXOD-KGLIPLIRSA-N	-2	1	487.473	0.071	50	0	biogenic	JCAAML
Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@H](CCCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000008997304	554858555	/nfs/dbraw/zinc/85/85/55/554858555.db2.gz	GOQSXAYRWFUXOD-ZIAGYGMSSA-N	-2	1	487.473	0.071	50	0		JCAAML
Nc1nc2c(c(=O)[nH]1)N(C=O)[C@@H](CNc1ccc(C(=O)N[C@@H](CCCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000008997305	554858904	/nfs/dbraw/zinc/85/89/04/554858904.db2.gz	GOQSXAYRWFUXOD-KBPBESRZSA-N	-2	1	487.473	0.071	50	0		JCAAML
Nc1nc2c(c(=O)[nH]1)N(C=O)[C@@H](CNc1ccc(C(=O)N[C@H](CCCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000008997306	554858977	/nfs/dbraw/zinc/85/89/77/554858977.db2.gz	GOQSXAYRWFUXOD-UONOGXRCSA-N	-2	1	487.473	0.071	50	0		JCAAML
O=c1[nH]c(=O)n(Cc2ccccc2)c([O-])c1S(=O)c1c(=O)[nH]c(=O)n(Cc2ccccc2)c1[O-]	ZINC000009345168	555110958	/nfs/dbraw/zinc/11/09/58/555110958.db2.gz	XJQNTCLKCYLFSW-UHFFFAOYSA-N	-2	1	482.474	0.061	50	0		JCAAML
O=c1[nH]c(=O)n(Cc2ccccc2)c([O-])c1S(=O)c1c([O-])[nH]c(=O)n(Cc2ccccc2)c1=O	ZINC000009345168	555110955	/nfs/dbraw/zinc/11/09/55/555110955.db2.gz	XJQNTCLKCYLFSW-UHFFFAOYSA-N	-2	1	482.474	0.061	50	0		JCAAML
Cn1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)c(=O)n(C)c1=O	ZINC000009376349	555137252	/nfs/dbraw/zinc/13/72/52/555137252.db2.gz	FTIXEUIZMOVLFA-UHFFFAOYSA-N	-2	1	450.498	0.686	50	0		JCAAML
COc1cc([N-]S(=O)(=O)c2ccc(NC(=O)CSc3nc(N)cc(=O)[n-]3)cc2)nc(OC)n1	ZINC000009682942	555410690	/nfs/dbraw/zinc/41/06/90/555410690.db2.gz	CIPVKRFEWJRFLT-UHFFFAOYSA-N	-2	1	493.527	0.691	50	0		JCAAML
C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c([O-])ccc([N+](=O)[O-])c4C[C@H]3C[C@@H]12	ZINC000011616915	555791869	/nfs/dbraw/zinc/79/18/69/555791869.db2.gz	PHMPSHIUYYLXKR-FWUAKHQDSA-N	-2	1	459.411	0.029	50	0		JCAAML
Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CO[P@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)O1	ZINC000012501706	527576059	/nfs/dbraw/zinc/57/60/59/527576059.db2.gz	OAKPWEUQDVLTCN-NKWVEPMBSA-N	-3	1	475.184	0.429	50	0	world	JCAAML
Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CO[P@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)O1	ZINC000012501706	527576050	/nfs/dbraw/zinc/57/60/50/527576050.db2.gz	OAKPWEUQDVLTCN-NKWVEPMBSA-N	-3	1	475.184	0.429	50	0	world	JCAAML
C[C@H]1O[C@@H](n2cnc3c2ncnc3N)C[C@@H]1O[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O	ZINC000013829365	555629913	/nfs/dbraw/zinc/62/99/13/555629913.db2.gz	ZJGUOEYCABTFNH-DSYKOEDSSA-N	-3	1	475.184	0.428	50	0	in-vivo	JCAAML
C[C@H]1O[C@@H](n2cnc3c2ncnc3N)C[C@@H]1O[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O	ZINC000013829365	555629910	/nfs/dbraw/zinc/62/99/10/555629910.db2.gz	ZJGUOEYCABTFNH-DSYKOEDSSA-N	-3	1	475.184	0.428	50	0	in-vivo	JCAAML
COc1c2c(cc3c1C[C@]1(C(=O)[N-]C(=O)N(C)C1=O)[C@@H](c1c([O-])[nH]c(=O)n(C)c1=O)C3)OCO2	ZINC000017045119	556210745	/nfs/dbraw/zinc/21/07/45/556210745.db2.gz	ADKBAWJVGWFRBU-NNJUXLKUSA-N	-2	1	472.410	0.202	50	0		JCAAML
COc1c(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc([O-])c2c(=O)cc(-c3ccccc3)oc12	ZINC000028537647	556335171	/nfs/dbraw/zinc/33/51/71/556335171.db2.gz	LNOHXHDWGCMVCO-NTKSAMNMSA-N	-2	1	460.391	0.445	50	0	biogenic,in-vitro	JCAAML
COc1c([O-])c2c(=O)cc(-c3ccc(O)cc3)oc2cc1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000031160567	556393297	/nfs/dbraw/zinc/39/32/97/556393297.db2.gz	GVEZRDBRYNJUDQ-QSUZLTIMSA-N	-2	1	476.390	0.151	50	0	biogenic,in-vitro	JCAAML
O=C([O-])Cn1cc([C@@H](C(=O)[O-])N2CCN(CC(=O)NC[C@@H]3CCCO3)CC2)c2ccccc21	ZINC000036353600	569771533	/nfs/dbraw/zinc/77/15/33/569771533.db2.gz	ZSSOBEPTUXZBCH-AOMKIAJQSA-N	-2	1	458.515	0.764	50	0		JCAAML
O=C([O-])Cn1cc([C@H](C(=O)[O-])N2CCN(CC(=O)NC[C@@H]3CCCO3)CC2)c2ccccc21	ZINC000036353601	569771465	/nfs/dbraw/zinc/77/14/65/569771465.db2.gz	ZSSOBEPTUXZBCH-KSFYIVLOSA-N	-2	1	458.515	0.764	50	0		JCAAML
O=C([O-])Cn1cc([C@@H](C(=O)[O-])N2CCN(CC(=O)NC[C@H]3CCCO3)CC2)c2ccccc21	ZINC000036353603	569771439	/nfs/dbraw/zinc/77/14/39/569771439.db2.gz	ZSSOBEPTUXZBCH-ZHRRBRCNSA-N	-2	1	458.515	0.764	50	0		JCAAML
O=C([O-])Cn1cc([C@H](C(=O)[O-])N2CCN(CC(=O)NC[C@H]3CCCO3)CC2)c2ccccc21	ZINC000036353604	569771462	/nfs/dbraw/zinc/77/14/62/569771462.db2.gz	ZSSOBEPTUXZBCH-OPAMFIHVSA-N	-2	1	458.515	0.764	50	0		JCAAML
CN(C)C(=O)CN1CCN([C@H](C(=O)[O-])c2c[nH]c3ccc(NC(=O)CCC(=O)[O-])cc32)CC1	ZINC000036358150	569772059	/nfs/dbraw/zinc/77/20/59/569772059.db2.gz	QRDUUWMXKOAGPS-NRFANRHFSA-N	-2	1	459.503	0.803	50	0		JCAAML
CN(C)C(=O)CN1CCN([C@@H](C(=O)[O-])c2c[nH]c3ccc(NC(=O)CCC(=O)[O-])cc32)CC1	ZINC000036358151	569772070	/nfs/dbraw/zinc/77/20/70/569772070.db2.gz	QRDUUWMXKOAGPS-OAQYLSRUSA-N	-2	1	459.503	0.803	50	0		JCAAML
CN(C)C(=O)CN1CCN([C@H](C(=O)[O-])c2c[nH]c3cc(NC(=O)CCC(=O)[O-])ccc32)CC1	ZINC000036360090	569772584	/nfs/dbraw/zinc/77/25/84/569772584.db2.gz	NUSSLAWRYONWHJ-NRFANRHFSA-N	-2	1	459.503	0.803	50	0		JCAAML
CN(C)C(=O)CN1CCN([C@@H](C(=O)[O-])c2c[nH]c3cc(NC(=O)CCC(=O)[O-])ccc32)CC1	ZINC000036360091	569772498	/nfs/dbraw/zinc/77/24/98/569772498.db2.gz	NUSSLAWRYONWHJ-OAQYLSRUSA-N	-2	1	459.503	0.803	50	0		JCAAML
O=C([O-])Cn1cc([C@@H](C(=O)[O-])N2CCN(CC(=O)N3CCOCC3)CC2)c2ccc(F)cc21	ZINC000036360370	569772575	/nfs/dbraw/zinc/77/25/75/569772575.db2.gz	AUHXPYKBRAXYBX-NRFANRHFSA-N	-2	1	462.478	0.467	50	0		JCAAML
O=C([O-])Cn1cc([C@H](C(=O)[O-])N2CCN(CC(=O)N3CCOCC3)CC2)c2ccc(F)cc21	ZINC000036360371	569772604	/nfs/dbraw/zinc/77/26/04/569772604.db2.gz	AUHXPYKBRAXYBX-OAQYLSRUSA-N	-2	1	462.478	0.467	50	0		JCAAML
Cn1cc([C@@H](C(=O)[O-])N2CCN(CC(=O)NC[C@@H]3CCCO3)CC2)c2cc(C(=O)[O-])ccc21	ZINC000036365833	569772784	/nfs/dbraw/zinc/77/27/84/569772784.db2.gz	DEBIBEXKSPUJON-KKSFZXQISA-N	-2	1	458.515	0.915	50	0		JCAAML
Cn1cc([C@H](C(=O)[O-])N2CCN(CC(=O)NC[C@@H]3CCCO3)CC2)c2cc(C(=O)[O-])ccc21	ZINC000036365836	569772839	/nfs/dbraw/zinc/77/28/39/569772839.db2.gz	DEBIBEXKSPUJON-HRAATJIYSA-N	-2	1	458.515	0.915	50	0		JCAAML
Cn1cc([C@@H](C(=O)[O-])N2CCN(CC(=O)NC[C@H]3CCCO3)CC2)c2cc(C(=O)[O-])ccc21	ZINC000036365838	527292991	/nfs/dbraw/zinc/29/29/91/527292991.db2.gz	DEBIBEXKSPUJON-IERDGZPVSA-N	-2	1	458.515	0.915	50	0		JCAAML
Cn1cc([C@H](C(=O)[O-])N2CCN(CC(=O)NC[C@H]3CCCO3)CC2)c2cc(C(=O)[O-])ccc21	ZINC000036365840	569772911	/nfs/dbraw/zinc/77/29/11/569772911.db2.gz	DEBIBEXKSPUJON-IIBYNOLFSA-N	-2	1	458.515	0.915	50	0		JCAAML
CN1CCN(C(=O)CN2CCN([C@@H](C(=O)[O-])c3cn(CC(=O)[O-])c4cc(Cl)ccc34)CC2)CC1	ZINC000036366508	569772990	/nfs/dbraw/zinc/77/29/90/569772990.db2.gz	BKUWBSOSGIUZCF-JOCHJYFZSA-N	-2	1	491.976	0.897	50	0		JCAAML
CN1CCN(C(=O)CN2CCN([C@H](C(=O)[O-])c3cn(CCC(=O)[O-])c4cc(F)ccc34)CC2)CC1	ZINC000036367014	569772976	/nfs/dbraw/zinc/77/29/76/569772976.db2.gz	DILXUPAQNPKHMR-QHCPKHFHSA-N	-2	1	489.548	0.772	50	0		JCAAML
CN1CCN(C(=O)CN2CCN([C@@H](C(=O)[O-])c3cn(CCC(=O)[O-])c4cc(F)ccc34)CC2)CC1	ZINC000036367016	569772939	/nfs/dbraw/zinc/77/29/39/569772939.db2.gz	DILXUPAQNPKHMR-HSZRJFAPSA-N	-2	1	489.548	0.772	50	0		JCAAML
O=C([O-])CN1C(=O)COc2ccc(S(=O)(=O)[N-]c3cccc(OCCn4cncn4)c3)cc21	ZINC000040150889	569819820	/nfs/dbraw/zinc/81/98/20/569819820.db2.gz	WILOWSWXAWTXAG-UHFFFAOYSA-N	-2	1	473.467	0.968	50	0		JCAAML
CN1CCN(C(=O)CN2CCN([C@H](C(=O)[O-])c3cn(CC(=O)[O-])c4cc(F)ccc34)CC2)CC1	ZINC000095481222	569724799	/nfs/dbraw/zinc/72/47/99/569724799.db2.gz	VENZVVPEHZZKQD-QFIPXVFZSA-N	-2	1	475.521	0.382	50	0		JCAAML
CN1CCN(C(=O)CN2CCN([C@@H](C(=O)[O-])c3cn(CC(=O)[O-])c4cc(F)ccc34)CC2)CC1	ZINC000095481223	569724747	/nfs/dbraw/zinc/72/47/47/569724747.db2.gz	VENZVVPEHZZKQD-JOCHJYFZSA-N	-2	1	475.521	0.382	50	0		JCAAML
CN1CCN(C(=O)CN2CCN([C@H](C(=O)[O-])c3cn(CC(=O)[O-])c4cc(Cl)ccc34)CC2)CC1	ZINC000096736383	569742908	/nfs/dbraw/zinc/74/29/08/569742908.db2.gz	BKUWBSOSGIUZCF-QFIPXVFZSA-N	-2	1	491.976	0.897	50	0		JCAAML
COc1c2c(cc3c1C[C@]1(C(=O)[N-]C(=O)N(C)C1=O)[C@@H](c1c([O-])[nH]c(=O)n(C)c1=O)C3)OCO2	ZINC000245324826	570064054	/nfs/dbraw/zinc/06/40/54/570064054.db2.gz	ADKBAWJVGWFRBU-SXUOVDMSSA-N	-2	1	472.410	0.202	50	0		JCAAML
O=P(=O)OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O	ZINC000257355138	570153382	/nfs/dbraw/zinc/15/33/82/570153382.db2.gz	NFYQOZIAMGALHY-UHFFFAOYSA-N	-5	1	479.874	0.652	50	0		JCAAML
O=P(=O)OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O	ZINC000257355138	570153381	/nfs/dbraw/zinc/15/33/81/570153381.db2.gz	NFYQOZIAMGALHY-UHFFFAOYSA-N	-5	1	479.874	0.652	50	0		JCAAML
O=P(=O)OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O[P@@](=O)([O-])O	ZINC000257355138	570153379	/nfs/dbraw/zinc/15/33/79/570153379.db2.gz	NFYQOZIAMGALHY-UHFFFAOYSA-N	-5	1	479.874	0.652	50	0		JCAAML
O=P(=O)OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O[P@](=O)([O-])O	ZINC000257355138	570153378	/nfs/dbraw/zinc/15/33/78/570153378.db2.gz	NFYQOZIAMGALHY-UHFFFAOYSA-N	-5	1	479.874	0.652	50	0		JCAAML
O=P(=O)OP(=O)([O-])OP(=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-]	ZINC000257355138	570153376	/nfs/dbraw/zinc/15/33/76/570153376.db2.gz	NFYQOZIAMGALHY-UHFFFAOYSA-N	-5	1	479.874	0.652	50	0		JCAAML
O=P(=O)OP(=O)([O-])OP(=O)([O-])O[P@](=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-]	ZINC000257355138	570153375	/nfs/dbraw/zinc/15/33/75/570153375.db2.gz	NFYQOZIAMGALHY-UHFFFAOYSA-N	-5	1	479.874	0.652	50	0		JCAAML
O=P(=O)OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-]	ZINC000257355138	570153373	/nfs/dbraw/zinc/15/33/73/570153373.db2.gz	NFYQOZIAMGALHY-UHFFFAOYSA-N	-6	1	479.874	0.652	50	0		JCAAML