smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc2c([O-])c(c1)C[NH+](CC(=O)[O-])Cc1cc(C)cc(c1[O-])C[N@H+](CC(=O)[O-])Cc1cc(C)cc(c1[O-])CN(CC(=O)[O-])C2	ZINC000006002592	561700912	/nfs/dbraw/zinc/70/09/12/561700912.db2.gz	IBZIQNDFGDQRSR-UHFFFAOYSA-N	-4	3	621.687	3.302	1	10		KGCFHL
Cc1cc2c([O-])c(c1)C[NH+](CC(=O)[O-])Cc1cc(C)cc(c1[O-])C[N@@H+](CC(=O)[O-])Cc1cc(C)cc(c1[O-])CN(CC(=O)[O-])C2	ZINC000006002592	561700911	/nfs/dbraw/zinc/70/09/11/561700911.db2.gz	IBZIQNDFGDQRSR-UHFFFAOYSA-N	-4	3	621.687	3.302	1	10		KGCFHL
CCCOC(=O)c1ccc([O-])c(CN[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCSC)C(=O)[O-])C(C)C)c1	ZINC000026831943	561823232	/nfs/dbraw/zinc/82/32/32/561823232.db2.gz	QTOIEKNNEDCUIR-GNKBHMEESA-N	-2	3	587.739	3.123	1	10		KGCFHL
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NCc1cc(Cl)ccc1[O-])C(C)C)C(=O)[O-]	ZINC000026832747	561823352	/nfs/dbraw/zinc/82/33/52/561823352.db2.gz	LFGFQBDNMGFGPF-FUDKSRODSA-N	-2	3	536.094	3.210	1	10		KGCFHL
CCCCC(=O)OCC(=O)[C@@H]1Cc2c(O)c3c(c([O-])c2[C@@H](O[C@@H]2C[C@H]([N-]C(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	ZINC000027552271	561868349	/nfs/dbraw/zinc/86/83/49/561868349.db2.gz	KMNUZFJOZRGLTL-LTHHGEMVSA-N	-2	3	707.651	3.347	1	10		KGCFHL
COC(=O)c1cc2c(c([O-])c1[C@@H](C)OC(=O)CO)C(=O)c1c([O-])cc3cc(C)c(Cl)c(OC)c3c1C2=O	ZINC000028973501	561986159	/nfs/dbraw/zinc/98/61/59/561986159.db2.gz	LMNHPKWXMIGBEL-SNVBAGLBSA-N	-2	3	528.897	3.380	1	10	in-vivo	KGCFHL
COC(=O)c1cc2c(c([O-])c1[C@H](C)OC(=O)CO)C(=O)c1c([O-])cc3cc(C)c(Cl)c(OC)c3c1C2=O	ZINC000028973505	561986197	/nfs/dbraw/zinc/98/61/97/561986197.db2.gz	LMNHPKWXMIGBEL-JTQLQIEISA-N	-2	3	528.897	3.380	1	10	in-vivo	KGCFHL
CCCCSCC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@@H]2C[C@H]([N-]C(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	ZINC000029316999	562012636	/nfs/dbraw/zinc/01/26/36/562012636.db2.gz	BKBHKEXDSFZADU-DBDPBMGJSA-N	-2	3	711.708	3.262	1	10		KGCFHL
CCCCSCC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@@H]2C[C@H]([N-]C(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	ZINC000049799805	562685460	/nfs/dbraw/zinc/68/54/60/562685460.db2.gz	BKBHKEXDSFZADU-XHVSNXGFSA-N	-2	3	711.708	3.262	1	10		KGCFHL
CCCCC(=O)OCC(=O)[C@@H]1Cc2c(O)c3c(c([O-])c2[C@@H](O[C@@H]2C[C@H]([N-]C(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	ZINC000049899090	562693041	/nfs/dbraw/zinc/69/30/41/562693041.db2.gz	KMNUZFJOZRGLTL-KHBHBOHPSA-N	-2	3	707.651	3.347	1	10		KGCFHL
CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4cc(CC=C(C)C)c([O-])c(CN(C)C(=O)CN(C)C)c4)c(=O)oc3c2C)OC1(C)C	ZINC000072125152	562725181	/nfs/dbraw/zinc/72/51/81/562725181.db2.gz	GQDPPTXTWFHGBE-KRILQTMBSA-N	-2	3	740.807	3.147	1	10		KGCFHL
C[C@H]1O[C@@H](c2ccc3c(c2[O-])C(=O)c2ccc(C[C@@](C)(O)CC(=O)[O-])c([O-])c2C3=O)C[C@@H](O)[C@@H]1O[C@H]1CC[C@H](O[C@H]2CCC(=O)[C@H](C)O2)[C@H](C)O1	ZINC000084616914	562744687	/nfs/dbraw/zinc/74/46/87/562744687.db2.gz	AWLGEFWKPFTPQO-SRLSEHIVSA-N	-3	3	712.745	3.242	1	10		KGCFHL
CCCCC(=O)SCC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@@H]2C[C@H]([N-]C(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	ZINC000095542040	562756503	/nfs/dbraw/zinc/75/65/03/562756503.db2.gz	AJYHNZSPYYRPSL-PIXAVGEUSA-N	-2	3	739.718	3.179	1	10		KGCFHL
CCCC(=O)O[C@H]1[C@@H](OC(=O)CCC)[C@H](Oc2cc([O-])c3c(c2)C(=O)c2cc(C)cc([O-])c2C3=O)O[C@@H](C)[C@@H]1O	ZINC000096900491	562796931	/nfs/dbraw/zinc/79/69/31/562796931.db2.gz	NBYCZLTYKPWKFP-APYAOLPISA-N	-2	3	556.564	3.090	1	10		KGCFHL
O=C(CCCCCC(=O)Oc1c(=O)c2c([O-])cc([O-])cc2oc1-c1ccc(O)c(O)c1)NCC(=O)Nc1ccc(CO)cc1	ZINC000096934535	562803913	/nfs/dbraw/zinc/80/39/13/562803913.db2.gz	VWBDFDCSFHEUHO-UHFFFAOYSA-N	-2	3	606.584	3.386	1	10		KGCFHL
C[C@@H]1O[C@H](C[C@@H]2C=CCc3c([O-])c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@H]([N-]C(=O)C(F)(F)F)[C@@H]1O	ZINC000105494342	562825272	/nfs/dbraw/zinc/82/52/72/562825272.db2.gz	ACGSOVGSCAVABR-PLAAKRAUSA-N	-2	3	531.483	3.045	1	10		KGCFHL
C[C@@H]1O[C@H](C[C@@H]2C=CCc3c(O)c4c(c([O-])c32)C(=O)c2ccccc2C4=O)C[C@H]([N-]C(=O)C(F)(F)F)[C@@H]1O	ZINC000105494342	562825271	/nfs/dbraw/zinc/82/52/71/562825271.db2.gz	ACGSOVGSCAVABR-PLAAKRAUSA-N	-2	3	531.483	3.045	1	10		KGCFHL
COC(=O)c1ccccc1[N-]S(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(c1c([O-])c3cccnc3n(CCC(C)C)c1=O)N2	ZINC000150539086	562844121	/nfs/dbraw/zinc/84/41/21/562844121.db2.gz	DXUSFLBXDLYALX-UHFFFAOYSA-N	-2	3	640.700	3.265	1	10		KGCFHL
CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@@H]2C[C@H]([N-]C(=O)C(F)(F)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	ZINC000169313676	562855661	/nfs/dbraw/zinc/85/56/61/562855661.db2.gz	OLDCNNJFIHRCLX-JROIKEAHSA-N	-2	3	773.657	3.098	1	10		KGCFHL
Cc1cc([O-])c2c(c1)C(=O)c1c(I)c([O-])c(I)c([O-])c1C2=O	ZINC000169347416	562861998	/nfs/dbraw/zinc/86/19/98/562861998.db2.gz	NRGWKXPKGOBGSH-UHFFFAOYSA-N	-3	3	522.032	3.096	1	10		KGCFHL
CCCCC(=O)SCC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@@H]2C[C@H]([N-]C(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	ZINC000169359451	562864067	/nfs/dbraw/zinc/86/40/67/562864067.db2.gz	AJYHNZSPYYRPSL-JROIKEAHSA-N	-2	3	739.718	3.179	1	10		KGCFHL
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCCCCCCCC(=O)[O-])C[C@@H]3O[C@@H]1C[C@H]([N-]C(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1	ZINC000169360728	562864172	/nfs/dbraw/zinc/86/41/72/562864172.db2.gz	XYPLCBUPQOQPKW-AJDHDMIJSA-N	-3	3	823.767	3.477	1	10		KGCFHL
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSC(=O)c1ccccc1)C[C@@H]3O[C@@H]1C[C@H]([N-]C(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1	ZINC000169366872	562864536	/nfs/dbraw/zinc/86/45/36/562864536.db2.gz	YVBHFKLQBINJGT-KBWLKWNTSA-N	-2	3	759.708	3.302	1	10		KGCFHL
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCCCCCCC(=O)[O-])C[C@@H]3O[C@@H]1C[C@H]([N-]C(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1	ZINC000169367196	562864553	/nfs/dbraw/zinc/86/45/53/562864553.db2.gz	WZSFDBVFVGRAGY-ZEJNKJDYSA-N	-3	3	809.740	3.087	1	10		KGCFHL
C[C@@H]1O[C@H](C[C@@H]2C=CCc3c([O-])c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H]([N-]C(=O)C(F)(F)F)[C@@H]1O	ZINC000195499691	562872015	/nfs/dbraw/zinc/87/20/15/562872015.db2.gz	ACGSOVGSCAVABR-KIRMWURQSA-N	-2	3	531.483	3.045	1	10		KGCFHL
C[C@@H]1O[C@H](C[C@@H]2C=CCc3c(O)c4c(c([O-])c32)C(=O)c2ccccc2C4=O)C[C@@H]([N-]C(=O)C(F)(F)F)[C@@H]1O	ZINC000195499691	562872014	/nfs/dbraw/zinc/87/20/14/562872014.db2.gz	ACGSOVGSCAVABR-KIRMWURQSA-N	-2	3	531.483	3.045	1	10		KGCFHL
CCCCC(=O)OCC(=O)[C@@H]1Cc2c(O)c3c(c([O-])c2[C@@H](O[C@@H]2C[C@H]([N-]C(=O)C(F)(F)F)[C@@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	ZINC000253645501	562882595	/nfs/dbraw/zinc/88/25/95/562882595.db2.gz	KMNUZFJOZRGLTL-CHVCFLFESA-N	-2	3	707.651	3.347	1	10		KGCFHL