smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCc1nc(SC(=Cc2ccc(OCc3ccccc3C#N)c(OC)c2)C(=O)[O-])n[n-]1	ZINC000408632592	569983863	/nfs/dbraw/zinc/98/38/63/569983863.db2.gz	ROPHXPCMSISESK-NDENLUEZSA-N	-2	3	450.520	4.434	40	30		JIEBHL
O=C([O-])CCN1C2=C(C(=O)CCC2)C(c2ccc([O-])c(Br)c2)C2=C1CCCC2=O	ZINC000409069036	570117604	/nfs/dbraw/zinc/11/76/04/570117604.db2.gz	UINAZQJPKUJMCN-UHFFFAOYSA-N	-2	3	460.324	4.043	40	30		JIEBHL
CCN1C(=O)/C(=C\c2cc(Br)c([O-])c(OC)c2)S/C1=N\c1cccc(C(=O)[O-])c1	ZINC000035656710	569706011	/nfs/dbraw/zinc/70/60/11/569706011.db2.gz	XZHNCGPXGSINMI-CFDPHTCUSA-N	-2	3	477.336	4.485	40	30		JIEBHL
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=O)C(=C(C)O)C([O-])=C[C@]1(Sc1ccccc1)O2	ZINC000001768137	553986224	/nfs/dbraw/zinc/98/62/24/553986224.db2.gz	LSOAAVNSTUDKDD-DNQXCXABSA-N	-2	3	454.500	4.121	40	30		JIEBHL
[O-]C(C[C@@H](O)c1ccc([C@H](O)CC([O-])(C(F)(F)F)C(F)(F)F)cc1)(C(F)(F)F)C(F)(F)F	ZINC000073275675	569704397	/nfs/dbraw/zinc/70/43/97/569704397.db2.gz	SUQZIKNKPDXXJX-NXEZZACHSA-N	-2	3	498.260	4.245	40	30		JIEBHL
C=CCc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1	ZINC000409077007	570120309	/nfs/dbraw/zinc/12/03/09/570120309.db2.gz	CHVDFPLKVJQDGA-FYJGNVAPSA-N	-2	3	480.542	4.197	40	30		JIEBHL
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=O)C(=C(C)O)C([O-])=C[C@@]1(Sc1ccccc1)O2	ZINC000001768134	553986140	/nfs/dbraw/zinc/98/61/40/553986140.db2.gz	LSOAAVNSTUDKDD-RPWUZVMVSA-N	-2	3	454.500	4.121	40	30		JIEBHL
CC(=O)c1c2c(c([O-])c(C)c1O)[C@@]1(C)C(=O)C(=C(C)O)C([O-])=C[C@]1(Sc1ccccc1)O2	ZINC000001768143	553986515	/nfs/dbraw/zinc/98/65/15/553986515.db2.gz	LSOAAVNSTUDKDD-BJKOFHAPSA-N	-2	3	454.500	4.121	40	30		JIEBHL
CCN1C(=O)/C(=C/c2ccc([O-])c(I)c2)SC1=Nc1cccc(C(=O)[O-])c1	ZINC000408962621	570086522	/nfs/dbraw/zinc/08/65/22/570086522.db2.gz	ILPWBEUXWHIKBU-HOEQWYPASA-N	-2	3	494.310	4.319	40	30		JIEBHL
CCOc1cc(C=Nn2cnnc2N=NCc2cc(Cl)c([O-])c(OCC)c2)cc(Cl)c1[O-]	ZINC000016688262	556151990	/nfs/dbraw/zinc/15/19/90/556151990.db2.gz	MUSHUPIXJZKQJX-ICTOUOFESA-N	-2	3	479.324	4.122	40	30		JIEBHL
[O-]C(C[C@@H](O)c1ccc([C@@H](O)CC([O-])(C(F)(F)F)C(F)(F)F)cc1)(C(F)(F)F)C(F)(F)F	ZINC000073275677	569704431	/nfs/dbraw/zinc/70/44/31/569704431.db2.gz	SUQZIKNKPDXXJX-AOOOYVTPSA-N	-2	3	498.260	4.245	40	30		JIEBHL
O=C([O-])c1ccc(-c2ccc(C=NN=c3[n-]c4nonc4nc3Nc3ccc(F)cc3)o2)cc1	ZINC000204844848	569874034	/nfs/dbraw/zinc/87/40/34/569874034.db2.gz	GQOKPRHVQILNDL-MYKKPKGFSA-N	-2	3	459.397	4.300	40	30		JIEBHL
COc1cc(/C=C2\S/C(=N\c3cccc(C(=O)[O-])c3C)N(C)C2=O)cc(Br)c1[O-]	ZINC000408931171	570079997	/nfs/dbraw/zinc/07/99/97/570079997.db2.gz	HZFSJIFSKIXNJG-VHIAZDASSA-N	-2	3	477.336	4.404	40	30		JIEBHL
CCN1C(=O)/C(=C/c2ccc([O-])c(I)c2)SC1=Nc1ccc(C(=O)[O-])cc1	ZINC000408964841	570087139	/nfs/dbraw/zinc/08/71/39/570087139.db2.gz	SRAUWEIZHVABAN-NOPVENIWSA-N	-2	3	494.310	4.319	40	30		JIEBHL
CCOc1cc(C=Nn2cnnc2N=NCc2cc(Cl)c([O-])c(OCC)c2)cc(Cl)c1[O-]	ZINC000016688263	520643955	/nfs/dbraw/zinc/64/39/55/520643955.db2.gz	MUSHUPIXJZKQJX-STBVEDPKSA-N	-2	3	479.324	4.122	40	30		JIEBHL
CCOc1cc(C=Nn2cnnc2N=NCc2cc(Cl)c([O-])c(OCC)c2)cc(Cl)c1[O-]	ZINC000035189306	569677727	/nfs/dbraw/zinc/67/77/27/569677727.db2.gz	MUSHUPIXJZKQJX-FRBMZFMISA-N	-2	3	479.324	4.122	40	30		JIEBHL
O=C([O-])c1cccc(N2C(=O)C(=O)C(=C([O-])C=Cc3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1	ZINC000006446322	554540558	/nfs/dbraw/zinc/54/05/58/554540558.db2.gz	KUPOTAGFICRNSR-PZVJUEDKSA-N	-2	3	470.437	4.476	40	30		JIEBHL
CCOc1nnc([N-]S(=O)(=O)c2ccc(/N=C/c3c([O-])ccc4ccccc43)cc2)s1	ZINC000101667886	569802772	/nfs/dbraw/zinc/80/27/72/569802772.db2.gz	YAZQAODPHBQLQI-LPYMAVHISA-N	-2	3	454.533	4.347	40	30		JIEBHL
Cc1c(N=C2S/C(=C\c3ccc([O-])c(I)c3)C(=O)N2C)cccc1C(=O)[O-]	ZINC000408962009	570086254	/nfs/dbraw/zinc/08/62/54/570086254.db2.gz	FLICFSCOHKMFDW-HOEQWYPASA-N	-2	3	494.310	4.237	40	30		JIEBHL
O=C([O-])c1cccc(N2C(=O)C(=O)C(=C([O-])C=Cc3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1	ZINC000006446315	554540570	/nfs/dbraw/zinc/54/05/70/554540570.db2.gz	KUPOTAGFICRNSR-VTJDKEBTSA-N	-2	3	470.437	4.476	40	30		JIEBHL
CCOc1cc(C2C3=C(CCCC3=O)N(CCC(=O)[O-])C3=C2C(=O)CCC3)cc(Cl)c1[O-]	ZINC000409075364	570119828	/nfs/dbraw/zinc/11/98/28/570119828.db2.gz	XLRDFIAIIXYQHB-UHFFFAOYSA-N	-2	3	459.926	4.332	40	30		JIEBHL
c1ccc2c(c1)nc1[n-]c(N=NC3CCC(=NNc4nnc5c6ccccc6nc-5[n-]4)CC3)nnc2-1	ZINC000013424359	555398467	/nfs/dbraw/zinc/39/84/67/555398467.db2.gz	LZWGGNYESUCFQT-UHFFFAOYSA-N	-2	3	476.508	4.136	40	30		JIEBHL
CCOc1cc(/C=C2/S/C(=N\c3cccc(C(=O)[O-])c3)N(C)C2=O)cc(Br)c1[O-]	ZINC000102630760	535659374	/nfs/dbraw/zinc/65/93/74/535659374.db2.gz	NATBMYUORGBLDX-CFDPHTCUSA-N	-2	3	477.336	4.485	40	30		JIEBHL
O=S(=O)([N-]/N=C/c1cc(Br)ccc1[O-])c1cc(Cl)c(Cl)cc1Cl	ZINC000001657204	553981709	/nfs/dbraw/zinc/98/17/09/553981709.db2.gz	HNDQGVKMYGDADY-NGYBGAFCSA-N	-2	3	458.548	4.427	40	30		JIEBHL
[O-]C(C[C@H](O)c1ccc([C@@H](O)CC([O-])(C(F)(F)F)C(F)(F)F)cc1)(C(F)(F)F)C(F)(F)F	ZINC000073275681	569704385	/nfs/dbraw/zinc/70/43/85/569704385.db2.gz	SUQZIKNKPDXXJX-UWVGGRQHSA-N	-2	3	498.260	4.245	40	30		JIEBHL
CCOc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc(Br)c1[O-]	ZINC000035656831	520630574	/nfs/dbraw/zinc/63/05/74/520630574.db2.gz	PHRPQGUWPGVDEW-VCFFLEAFSA-N	-2	3	477.336	4.485	40	30		JIEBHL
C=CCOc1c(Br)cc(C=C(Sc2n[n-]c(CCC)n2)C(=O)[O-])cc1OC	ZINC000408633169	569984274	/nfs/dbraw/zinc/98/42/74/569984274.db2.gz	WSSRCLIURYXYAU-UVTDQMKNSA-N	-2	3	454.346	4.311	40	30		JIEBHL
O=C([O-])c1ccc([N-]C([N-]C(=O)C(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1	ZINC000073353182	569704360	/nfs/dbraw/zinc/70/43/60/569704360.db2.gz	OKAMKKGFQCXYOT-UHFFFAOYSA-N	-3	3	480.205	4.475	40	30		JIEBHL
Cc1ccc(C(=O)[O-])cc1N=C1S/C(=C\c2ccc([O-])c(I)c2)C(=O)N1C	ZINC000408963548	570086737	/nfs/dbraw/zinc/08/67/37/570086737.db2.gz	OIMJHBNVRVDFKW-GWBCFGJLSA-N	-2	3	494.310	4.237	40	30		JIEBHL
COc1cc(C2C3=C(CCCC3=O)N(CCC(=O)[O-])C3=C2C(=O)CCC3)cc(Br)c1[O-]	ZINC000409064774	570115956	/nfs/dbraw/zinc/11/59/56/570115956.db2.gz	FLASYEJUIBHCRV-UHFFFAOYSA-N	-2	3	490.350	4.051	40	30		JIEBHL
[O-]c1ccc(Cl)cc1/C=N\N=c1/[nH][nH]/c(=N\N=C/c2cc(Cl)ccc2[O-])c2ccccc21	ZINC000004946388	554483567	/nfs/dbraw/zinc/48/35/67/554483567.db2.gz	LYNRRHLPROYOSF-RSKRUZOQSA-N	-2	3	467.316	4.084	40	30		JIEBHL
O=S(=O)([N-]/N=C\c1cc(Br)ccc1[O-])c1cc(Cl)c(Cl)cc1Cl	ZINC000017379853	556260404	/nfs/dbraw/zinc/26/04/04/556260404.db2.gz	HNDQGVKMYGDADY-FXBPXSCXSA-N	-2	3	458.548	4.427	40	30		JIEBHL
O=C([O-])CCN1C2=C(C(=O)CCC2)C(c2cc(Br)ccc2[O-])C2=C1CCCC2=O	ZINC000409075615	570119845	/nfs/dbraw/zinc/11/98/45/570119845.db2.gz	XMAFGTITRJCABB-UHFFFAOYSA-N	-2	3	460.324	4.043	40	30		JIEBHL
Cc1cc(C(=O)[O-])ccc1N=C1S/C(=C\c2ccc([O-])c(I)c2)C(=O)N1C	ZINC000408961770	570086129	/nfs/dbraw/zinc/08/61/29/570086129.db2.gz	DWNRCCILZRAMFQ-HOEQWYPASA-N	-2	3	494.310	4.237	40	30		JIEBHL
CCOc1cc(C=C(Sc2n[n-]c(CC)n2)C(=O)[O-])ccc1OCc1ccccc1C#N	ZINC000408633048	569984202	/nfs/dbraw/zinc/98/42/02/569984202.db2.gz	VKHFUGWWXMISDA-NDENLUEZSA-N	-2	3	450.520	4.434	40	30		JIEBHL
COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)cc(Br)c1[O-]	ZINC000100939253	569776767	/nfs/dbraw/zinc/77/67/67/569776767.db2.gz	DRRJTSMXABOCCG-AGYYIJPOSA-N	-2	3	463.309	4.095	40	30		JIEBHL
C=CCn1c(SCC(=O)Nc2cccc(C(=O)[O-])c2)nnc1-c1cc(Br)ccc1[O-]	ZINC000408543782	570192217	/nfs/dbraw/zinc/19/22/17/570192217.db2.gz	QHLIILZBFDEMBI-UHFFFAOYSA-N	-2	3	489.351	4.028	40	30		JIEBHL
CC(=O)c1c2c(c([O-])c(C)c1O)[C@@]1(C)C(=O)C(=C(C)O)C([O-])=C[C@@]1(Sc1ccccc1)O2	ZINC000001768140	553986521	/nfs/dbraw/zinc/98/65/21/553986521.db2.gz	LSOAAVNSTUDKDD-ZEQRLZLVSA-N	-2	3	454.500	4.121	40	30		JIEBHL
COc1cc(-c2nc3cc(C)ccn3c2/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])ccc1[O-]	ZINC000408974307	570089369	/nfs/dbraw/zinc/08/93/69/570089369.db2.gz	DXXHNOZBLJKTQA-FOKLQQMPSA-N	-2	3	463.406	4.297	40	30		JIEBHL
Cc1cc(CC([O-])(C(F)(F)F)C(F)(F)F)cc(CC([O-])(C(F)(F)F)C(F)(F)F)n1	ZINC000073258675	569704354	/nfs/dbraw/zinc/70/43/54/569704354.db2.gz	UWHDUVSLDCSYEU-UHFFFAOYSA-N	-2	3	453.223	4.186	40	30		JIEBHL