smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C(Nc1c[nH]c(=O)[n-]c1=O)c1ccc(Oc2ccc(C(=O)Nc3c[nH]c(=O)[n-]c3=O)cc2)cc1	ZINC000002924916	194170902	/nfs/dbraw/zinc/17/09/02/194170902.db2.gz	BVPWBEAYLSUMAY-UHFFFAOYSA-N	-2	3	476.405	0.737	50	0		JCAAHL
O=C(Nn1c(=O)c2cc3c(cc2c1=O)c(=O)n(NC(=O)c1ccc([O-])cc1)c3=O)c1ccc([O-])cc1	ZINC000002933910	194173923	/nfs/dbraw/zinc/17/39/23/194173923.db2.gz	GQQXDNILBJAZRK-UHFFFAOYSA-N	-2	3	486.396	0.091	50	0		JCAAHL
CCOC(=O)c1nnn(-c2nonc2[N-]C[N-]c2nonc2-n2nnc(C(=O)OCC)c2C)c1C	ZINC000008846367	554744925	/nfs/dbraw/zinc/74/49/25/554744925.db2.gz	RFMIGBYXVBNCBY-UHFFFAOYSA-N	-2	3	488.425	0.066	50	0		JCAAHL
Nc1nc2c(c(=O)[n-]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000008997303	554858617	/nfs/dbraw/zinc/85/86/17/554858617.db2.gz	GOQSXAYRWFUXOD-KGLIPLIRSA-N	-3	3	487.473	0.071	50	0	biogenic	JCAAHL
Nc1nc2c(c(=O)[n-]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@H](CCCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000008997304	554858559	/nfs/dbraw/zinc/85/85/59/554858559.db2.gz	GOQSXAYRWFUXOD-ZIAGYGMSSA-N	-3	3	487.473	0.071	50	0		JCAAHL
Nc1nc2c(c(=O)[n-]1)N(C=O)[C@@H](CNc1ccc(C(=O)N[C@@H](CCCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000008997305	554858907	/nfs/dbraw/zinc/85/89/07/554858907.db2.gz	GOQSXAYRWFUXOD-KBPBESRZSA-N	-3	3	487.473	0.071	50	0		JCAAHL
Nc1nc2c(c(=O)[n-]1)N(C=O)[C@@H](CNc1ccc(C(=O)N[C@H](CCCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000008997306	554858979	/nfs/dbraw/zinc/85/89/79/554858979.db2.gz	GOQSXAYRWFUXOD-UONOGXRCSA-N	-3	3	487.473	0.071	50	0		JCAAHL
O=C([O-])c1ccc([O-])c(-n2c(=O)c3cc4c(=O)n(-c5cc(C(=O)[O-])ccc5O)c(=O)c4cc3c2=O)c1	ZINC000009553364	555349362	/nfs/dbraw/zinc/34/93/62/555349362.db2.gz	ONIMEDRBKAGTTD-UHFFFAOYSA-N	-3	3	488.364	0.698	50	0		JCAAHL
O=C([O-])c1ccc([O-])c(-n2c(=O)c3cc4c(cc3c2=O)c(=O)n(-c2cc(C(=O)[O-])ccc2[O-])c4=O)c1	ZINC000009553364	555349359	/nfs/dbraw/zinc/34/93/59/555349359.db2.gz	ONIMEDRBKAGTTD-UHFFFAOYSA-N	-4	3	488.364	0.698	50	0		JCAAHL
CN(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	555791872	/nfs/dbraw/zinc/79/18/72/555791872.db2.gz	PHMPSHIUYYLXKR-FWUAKHQDSA-N	-3	3	459.411	0.029	50	0		JCAAHL
CC(=O)Nc1nnc(S(=O)(=O)[N-][C@@]2(C(F)(F)F)[N-]C(=O)N(C3CCCC3)C2=O)s1	ZINC000012364475	555959508	/nfs/dbraw/zinc/95/95/08/555959508.db2.gz	LXHLGKRZGPKBAW-LBPRGKRZSA-N	-2	3	456.428	0.528	50	0		JCAAHL
CC(=O)Nc1nnc(S(=O)(=O)[N-][C@]2(C(F)(F)F)[N-]C(=O)N(C3CCCC3)C2=O)s1	ZINC000012364477	555959553	/nfs/dbraw/zinc/95/95/53/555959553.db2.gz	LXHLGKRZGPKBAW-GFCCVEGCSA-N	-2	3	456.428	0.528	50	0		JCAAHL
CCOC(=O)c1cnc(-n2[n-]c(C)c(CCCN3C(=O)c4ccccc4C3=O)c2=O)[n-]c1=O	ZINC000012860331	556118938	/nfs/dbraw/zinc/11/89/38/556118938.db2.gz	XZGRVSZVHWPSPE-UHFFFAOYSA-N	-2	3	451.439	0.963	50	0		JCAAHL
O=C(NN1CC(=O)[N-]C1=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc21	ZINC000012863559	195160563	/nfs/dbraw/zinc/16/05/63/195160563.db2.gz	CBYWSVVLFNYHEJ-UHFFFAOYSA-N	-2	3	459.415	0.665	50	0		JCAAHL
O=C([O-])CSc1nc([O-])c(C(c2ccccc2)C2C(=O)N=C(SCC(=O)[O-])[N-]C2=O)c(=O)[n-]1	ZINC000016213710	527623272	/nfs/dbraw/zinc/62/32/72/527623272.db2.gz	WGBHYOKLGZHYKC-UHFFFAOYSA-N	-5	3	492.491	0.798	50	0		JCAAHL
O=C([O-])CSc1nc([O-])c(C(c2ccccc2)C2C(=O)N=C(SCC(=O)[O-])NC2=O)c(=O)[n-]1	ZINC000016213710	527623268	/nfs/dbraw/zinc/62/32/68/527623268.db2.gz	WGBHYOKLGZHYKC-UHFFFAOYSA-N	-4	3	492.491	0.798	50	0		JCAAHL
CCS(=O)(=O)c1ccc([O-])c(NC(=O)CCc2c(C)nc(N3CCOCC3)[n-]c2=O)c1	ZINC000021399423	195301036	/nfs/dbraw/zinc/30/10/36/195301036.db2.gz	MGKGFBDVOWKMTD-UHFFFAOYSA-N	-2	3	450.517	0.985	50	0		JCAAHL
COc1ccc(NC(=O)CCc2c(C)nc(N3CCOCC3)[n-]c2=O)cc1[N-]S(C)(=O)=O	ZINC000022993668	555995998	/nfs/dbraw/zinc/99/59/98/555995998.db2.gz	PZTFHRIMWVOHOH-UHFFFAOYSA-N	-2	3	465.532	0.866	50	0		JCAAHL
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	556393300	/nfs/dbraw/zinc/39/33/00/556393300.db2.gz	GVEZRDBRYNJUDQ-QSUZLTIMSA-N	-3	3	476.390	0.151	50	0	biogenic,in-vitro	JCAAHL
CS(=O)(=O)[N-]c1ccccc1[N-]S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	ZINC000032833517	556506923	/nfs/dbraw/zinc/50/69/23/556506923.db2.gz	QPUDPNFDFGFYAM-UHFFFAOYSA-N	-2	3	475.570	0.880	50	0		JCAAHL
Cn1cc([C@@H](C(=O)[O-])N2CCN(CC(=O)N3CCN(C)CC3)CC2)c2cc(C(=O)[O-])ccc21	ZINC000036352757	569771285	/nfs/dbraw/zinc/77/12/85/569771285.db2.gz	LSZKWJMXDPOWJT-NRFANRHFSA-N	-2	3	457.531	0.394	50	0		JCAAHL
Cn1cc([C@H](C(=O)[O-])N2CCN(CC(=O)N3CCN(C)CC3)CC2)c2cc(C(=O)[O-])ccc21	ZINC000036352759	569771343	/nfs/dbraw/zinc/77/13/43/569771343.db2.gz	LSZKWJMXDPOWJT-OAQYLSRUSA-N	-2	3	457.531	0.394	50	0		JCAAHL
Cn1cc([C@@H](C(=O)[O-])N2CCN(CC(=O)N3CCN(C)CC3)CC2)c2ccc(C(=O)[O-])cc21	ZINC000036357061	569771813	/nfs/dbraw/zinc/77/18/13/569771813.db2.gz	FQJDJCPUPSEINJ-NRFANRHFSA-N	-2	3	457.531	0.394	50	0		JCAAHL
Cn1cc([C@H](C(=O)[O-])N2CCN(CC(=O)N3CCN(C)CC3)CC2)c2ccc(C(=O)[O-])cc21	ZINC000036357062	569771748	/nfs/dbraw/zinc/77/17/48/569771748.db2.gz	FQJDJCPUPSEINJ-OAQYLSRUSA-N	-2	3	457.531	0.394	50	0		JCAAHL
CN1CCN(C(=O)CN2CCN([C@H](C(=O)[O-])c3cn(CC(=O)[O-])c4ccccc34)CC2)CC1	ZINC000036358090	569772090	/nfs/dbraw/zinc/77/20/90/569772090.db2.gz	IUQGYEXEQPQQPW-QFIPXVFZSA-N	-2	3	457.531	0.243	50	0		JCAAHL
CN1CCN(C(=O)CN2CCN([C@@H](C(=O)[O-])c3cn(CC(=O)[O-])c4ccccc34)CC2)CC1	ZINC000036358091	569772079	/nfs/dbraw/zinc/77/20/79/569772079.db2.gz	IUQGYEXEQPQQPW-JOCHJYFZSA-N	-2	3	457.531	0.243	50	0		JCAAHL
Cn1c2ccccc2c([C@@H](C(=O)[O-])N2CCN(CC(=O)N3CCN(C)CC3)CC2)c1C(=O)[O-]	ZINC000040288218	569823692	/nfs/dbraw/zinc/82/36/92/569823692.db2.gz	DFUXYRDSLVSTFK-NRFANRHFSA-N	-2	3	457.531	0.394	50	0		JCAAHL
Cn1c2ccccc2c([C@H](C(=O)[O-])N2CCN(CC(=O)N3CCN(C)CC3)CC2)c1C(=O)[O-]	ZINC000040288219	569823720	/nfs/dbraw/zinc/82/37/20/569823720.db2.gz	DFUXYRDSLVSTFK-OAQYLSRUSA-N	-2	3	457.531	0.394	50	0		JCAAHL
O=c1[n-]c(=O)c(-c2c(-c3ccc4c(c3)OCCO4)nc3[nH]c(=O)[nH]c([O-])c2-3)c(-n2cccc2)[nH]1	ZINC000046009259	527442064	/nfs/dbraw/zinc/44/20/64/527442064.db2.gz	DBQBWCWSXQFYAW-UHFFFAOYSA-N	-2	3	460.406	0.817	50	0		JCAAHL
O=C([O-])c1cc(NC(=O)c2ccc3c(c2)C(=O)N(c2c[nH]c(=O)[n-]c2=O)C3=O)cc(C(=O)[O-])c1	ZINC000059514796	569606507	/nfs/dbraw/zinc/60/65/07/569606507.db2.gz	VIUVAXOXLSPRAV-UHFFFAOYSA-N	-3	3	464.346	0.513	50	0		JCAAHL
Cc1nc(S(=O)(=O)[N-]CCC(=O)OCC(=O)[N-]C(=O)c2ccc(OC(F)F)cc2)cn1C	ZINC000062589967	569612334	/nfs/dbraw/zinc/61/23/34/569612334.db2.gz	WHEHCLSLCCXGDG-UHFFFAOYSA-N	-2	3	474.442	0.498	50	0		JCAAHL
CCC[C@@H](CNC(=O)c1ccc(S(=O)(=O)[N-]C)o1)NC(=O)c1ccc(S(=O)(=O)[N-]C)o1	ZINC000062620949	569613381	/nfs/dbraw/zinc/61/33/81/569613381.db2.gz	PWSDOJFCZKVSRK-NSHDSACASA-N	-2	3	476.533	0.017	50	0		JCAAHL
CCC[C@H](CNC(=O)c1ccc(S(=O)(=O)[N-]C)o1)NC(=O)c1ccc(S(=O)(=O)[N-]C)o1	ZINC000062620952	569613376	/nfs/dbraw/zinc/61/33/76/569613376.db2.gz	PWSDOJFCZKVSRK-LLVKDONJSA-N	-2	3	476.533	0.017	50	0		JCAAHL
C[C@@H](O)[C@@H]1NC(=O)c2cc(ccc2[O-])Oc2ccc(cc2)C[C@@H](C(=O)[O-])NC(=O)[C@H](C)NC1=O	ZINC000952863818	1068227227	/nfs/dbraw/zinc/22/72/27/1068227227.db2.gz	TUUCAMPOHGLDLR-MSSRQSJBSA-N	-2	3	471.466	0.294	50	0		JCAAHL
C[C@@H](O)[C@H]1NC(=O)c2cc(ccc2[O-])Oc2ccc(cc2)C[C@@H](C(=O)[O-])NC(=O)[C@H](C)NC1=O	ZINC000952863827	1068226873	/nfs/dbraw/zinc/22/68/73/1068226873.db2.gz	TUUCAMPOHGLDLR-QUNUHXHTSA-N	-2	3	471.466	0.294	50	0		JCAAHL