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(C[C@@H](CCCC1CCCCC1)c1nc(C(=O)[N-]S(=O)(=O)c2ccc(F)cc2)no1)N[O-]	ZINC000028701896	563074419	/nfs/dbraw/zinc/07/44/19/563074419.db2.gz	NYCSKDJIESBLAN-OAHLLOKOSA-N	-2	3	482.534	3.632	1	30		JHEFHL
Cc1ccc([C@@H](C(P(=O)([O-])[O-])P(=O)([O-])[O-])[C@@H](C#N)c2nc3ccccc3s2)cc1	ZINC000040425327	563143200	/nfs/dbraw/zinc/14/32/00/563143200.db2.gz	PGUSORJLYLMOQU-CZUORRHYSA-N	-4	3	452.365	3.677	1	30		JHEFHL
C[C@](N)(COP(=O)([O-])[O-])C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3C#N)cc2)cc1	ZINC000040914916	563155364	/nfs/dbraw/zinc/15/53/64/563155364.db2.gz	BTUGHBMTIVGDKM-VWLOTQADSA-N	-2	3	495.472	3.612	1	30		JHEFHL
COc1ccc(C2=C(C(=O)c3cc(OC)c([O-])c(OC)c3)c3cc([O-])c(OC)cc3C2=O)cc1O	ZINC000028650960	563073961	/nfs/dbraw/zinc/07/39/61/563073961.db2.gz	QHGIRXSYNFCHHJ-UHFFFAOYSA-N	-2	3	478.453	3.828	1	30		JHEFHL
COc1ccc(C2=C(C(=O)c3cc(OC)c([O-])c(OC)c3)c3cc([O-])c(OC)cc3C2=O)cc1[O-]	ZINC000028650960	563073964	/nfs/dbraw/zinc/07/39/64/563073964.db2.gz	QHGIRXSYNFCHHJ-UHFFFAOYSA-N	-3	3	478.453	3.828	1	30		JHEFHL
C=CCc1c2c(CC(N)=O)c(CC)n(Cc3ccccc3)c2ccc1OCCCP(=O)([O-])[O-]	ZINC000013605131	562978659	/nfs/dbraw/zinc/97/86/59/562978659.db2.gz	BBPAHYVIIUYPMG-UHFFFAOYSA-N	-2	3	470.506	3.955	1	30		JHEFHL
COc1ccc(S(=O)(=O)[N-]C(=O)c2noc([C@H](CCCC3CCCCC3)CC(=O)N[O-])n2)cc1	ZINC000028701892	563074478	/nfs/dbraw/zinc/07/44/78/563074478.db2.gz	NPTZLRNWPJSALA-MRXNPFEDSA-N	-2	3	494.570	3.501	1	30		JHEFHL
Cc1ccc([C@H](C(P(=O)([O-])[O-])P(=O)([O-])[O-])[C@H](C#N)c2nc3ccccc3s2)cc1	ZINC000040425329	563143207	/nfs/dbraw/zinc/14/32/07/563143207.db2.gz	PGUSORJLYLMOQU-BBRMVZONSA-N	-4	3	452.365	3.677	1	30		JHEFHL
CCCCCCCCCCCC/C=C\[C@@H](SC[C@H](N)C(=O)NCC(=O)[O-])[C@@H](O)CCC(=O)[O-]	ZINC000042784634	563162761	/nfs/dbraw/zinc/16/27/61/563162761.db2.gz	GAXVUDYIUJUDBE-UIIMSYQSSA-N	-2	3	488.691	3.709	1	30		JHEFHL
CCCCCCCCCCCC/C=C/[C@H](SC[C@H](N)C(=O)NCC(=O)[O-])[C@@H](O)CCC(=O)[O-]	ZINC000043677237	563170960	/nfs/dbraw/zinc/17/09/60/563170960.db2.gz	GAXVUDYIUJUDBE-XHTVIRLASA-N	-2	3	488.691	3.709	1	30		JHEFHL
Cc1noc([N-]S(=O)(=O)c2ccsc2C([O-])=C(C#N)c2ccc3c(c2)OCO3)c1Cl	ZINC000013815669	562996323	/nfs/dbraw/zinc/99/63/23/562996323.db2.gz	FZGJAAGAWQAEIB-LLVKDONJSA-N	-2	3	465.896	3.718	1	30		JHEFHL
NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccccc4CS)c3[O-])nc2c1	ZINC000028570002	563070589	/nfs/dbraw/zinc/07/05/89/563070589.db2.gz	LRTUWBVINGXQCQ-MRXNPFEDSA-N	-2	3	490.541	3.959	1	30		JHEFHL
NC(=[NH2+])c1ccc2nc(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccccc4CS)c3[O-])[nH]c2c1	ZINC000028570002	563070590	/nfs/dbraw/zinc/07/05/90/563070590.db2.gz	LRTUWBVINGXQCQ-MRXNPFEDSA-N	-2	3	490.541	3.959	1	30		JHEFHL
C[C@@H](CNC(=O)c1cc(Br)ccc1[O-])/N=C/c1cc(Br)ccc1[O-]	ZINC000049070051	563201159	/nfs/dbraw/zinc/20/11/59/563201159.db2.gz	DPIXRJWNRYFAHA-YPZZKDGISA-N	-2	3	456.134	3.860	1	30		JHEFHL
C[C@@H](CNC(=O)c1ccccc1[O-])/N=C/c1cc(Br)cc(Br)c1[O-]	ZINC000049112233	563202429	/nfs/dbraw/zinc/20/24/29/563202429.db2.gz	AHXIYODCAXTIKX-YPZZKDGISA-N	-2	3	456.134	3.860	1	30		JHEFHL
CCCCCCCCCCCCOc1ccc[n+](CC(P(=O)([O-])[O-])P(=O)([O-])[O-])c1	ZINC000049881569	563204586	/nfs/dbraw/zinc/20/45/86/563204586.db2.gz	MQXBHLXYQURAFW-UHFFFAOYSA-O	-3	3	452.445	3.955	1	30		JHEFHL
C=CCc1c([O-])c(C(C)=O)ccc1OC[C@H](O)COc1ccc2c(=O)cc(C(=O)[O-])oc2c1CC=C	ZINC000039213239	563136375	/nfs/dbraw/zinc/13/63/75/563136375.db2.gz	DJSWBZGTSRYLEH-INIZCTEOSA-N	-2	3	494.496	3.675	1	30		JHEFHL
O=C(NCCc1ccc(-c2ccccc2)cc1)[C@H](CC#Cc1ccc(F)cc1F)NCP(=O)([O-])[O-]	ZINC000013779386	562991521	/nfs/dbraw/zinc/99/15/21/562991521.db2.gz	JWOKQGCIQICHIX-VWLOTQADSA-N	-2	3	498.466	3.826	1	30		JHEFHL
Cc1noc([N-]S(=O)(=O)c2ccsc2C([O-])=C(C#N)c2ccc3c(c2)OCO3)c1Cl	ZINC000013815664	562996387	/nfs/dbraw/zinc/99/63/87/562996387.db2.gz	FZGJAAGAWQAEIB-NSHDSACASA-N	-2	3	465.896	3.718	1	30		JHEFHL
C[C@](N)(COP(=O)([O-])[O-])C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3)cc2)c(C#N)c1	ZINC000049067816	563200825	/nfs/dbraw/zinc/20/08/25/563200825.db2.gz	YIQNROYJCYQWIM-VWLOTQADSA-N	-2	3	495.472	3.612	1	30		JHEFHL
CC(C)C[C@H](C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)[O-])[C@H](CSc1ccccc1)C(=O)N[O-]	ZINC000040393168	563138274	/nfs/dbraw/zinc/13/82/74/563138274.db2.gz	BLTVGRLFBAPWPF-FKBYEOEOSA-N	-2	3	472.607	3.717	1	30		JHEFHL
O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)[N-]S(=O)(=O)c1ccc(C#Cc2ccccc2[N+](=O)[O-])s1	ZINC000013778435	562991255	/nfs/dbraw/zinc/99/12/55/562991255.db2.gz	ZMQMSFHTPLCGRT-HXUWFJFHSA-N	-2	3	495.538	3.512	1	30		JHEFHL
Cc1noc([N-]S(=O)(=O)c2ccsc2C([O-])=Cc2cc3c(cc2C#N)OCO3)c1Cl	ZINC000013815829	562996442	/nfs/dbraw/zinc/99/64/42/562996442.db2.gz	OZRQEMUTNMRJTM-UHFFFAOYSA-N	-2	3	465.896	3.525	1	30		JHEFHL
COc1cc(C#N)c([N-]C(=O)c2sccc2S(=O)(=O)[N-]c2onc(C)c2Cl)cc1OC	ZINC000001893333	562924011	/nfs/dbraw/zinc/92/40/11/562924011.db2.gz	DDLQURLFWCNWJP-UHFFFAOYSA-N	-2	3	482.927	3.640	1	30		JHEFHL
COc1cc(C#N)c([N-]C(=O)c2sccc2S(=O)(=O)[N-]c2onc(C)c2Cl)c(OC)c1	ZINC000029411208	563103248	/nfs/dbraw/zinc/10/32/48/563103248.db2.gz	GRYXLLNIHXLZBP-UHFFFAOYSA-N	-2	3	482.927	3.640	1	30		JHEFHL
O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)[N-]S(=O)(=O)c1ccc(C#Cc2ccc([N+](=O)[O-])cc2)s1	ZINC000013778433	562991214	/nfs/dbraw/zinc/99/12/14/562991214.db2.gz	DIYSOYKZARVATO-OAQYLSRUSA-N	-2	3	495.538	3.512	1	30		JHEFHL
Cc1ccccc1C#Cc1ccc(S(=O)(=O)[N-][C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])s1	ZINC000013797358	562993435	/nfs/dbraw/zinc/99/34/35/562993435.db2.gz	LPSDGPPONMJJGK-JOCHJYFZSA-N	-2	3	464.568	3.912	1	30		JHEFHL
COc1ccc(C/C(=N/[O-])C(=O)NCCc2ccc([O-])c(Br)c2)cc1Br	ZINC000015268944	563011475	/nfs/dbraw/zinc/01/14/75/563011475.db2.gz	KOXDPWRJBODQLS-JCMHNJIXSA-N	-2	3	486.160	3.657	1	30		JHEFHL
O=C(NCCc1ccc(-c2ccccc2)cc1)[C@H](CC#Cc1ccccc1F)NCP(=O)([O-])[O-]	ZINC000013779385	562991545	/nfs/dbraw/zinc/99/15/45/562991545.db2.gz	IGAOCAHKLPJURR-VWLOTQADSA-N	-2	3	480.476	3.687	1	30		JHEFHL
Cc1ccc([C@@H](C(P(=O)([O-])[O-])P(=O)([O-])[O-])[C@H](C#N)c2nc3ccccc3s2)cc1	ZINC000040425331	563143167	/nfs/dbraw/zinc/14/31/67/563143167.db2.gz	PGUSORJLYLMOQU-XJKSGUPXSA-N	-4	3	452.365	3.677	1	30		JHEFHL
CCCCCCCCCCCC/C=C/[C@H](SC[C@H](N)C(=O)NCC(=O)[O-])[C@H](O)CCC(=O)[O-]	ZINC000043683632	563170953	/nfs/dbraw/zinc/17/09/53/563170953.db2.gz	GAXVUDYIUJUDBE-LCPXLTCDSA-N	-2	3	488.691	3.709	1	30		JHEFHL
Cn1c(COc2ccc(C=CC(=O)c3cc(-c4nn[n-]n4)ccc3[O-])cc2)nc2ccccc21	ZINC000013761569	562990086	/nfs/dbraw/zinc/99/00/86/562990086.db2.gz	HBBQEJISIMWYOF-XYOKQWHBSA-N	-2	3	452.474	3.934	1	30		JHEFHL
C[C@H](CNC(=O)c1ccccc1[O-])/N=C/c1cc(Br)cc(Br)c1[O-]	ZINC000049112234	563202432	/nfs/dbraw/zinc/20/24/32/563202432.db2.gz	AHXIYODCAXTIKX-KTMXNEEYSA-N	-2	3	456.134	3.860	1	30		JHEFHL
CC(C)C[C@H](C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)[O-])[C@@H](CSc1ccccc1)C(=O)N[O-]	ZINC000040393166	563138267	/nfs/dbraw/zinc/13/82/67/563138267.db2.gz	BLTVGRLFBAPWPF-BDTNDASRSA-N	-2	3	472.607	3.717	1	30		JHEFHL
Cc1ccc([C@H](C(P(=O)([O-])[O-])P(=O)([O-])[O-])[C@@H](C#N)c2nc3ccccc3s2)cc1	ZINC000040425325	563143149	/nfs/dbraw/zinc/14/31/49/563143149.db2.gz	PGUSORJLYLMOQU-CJNGLKHVSA-N	-4	3	452.365	3.677	1	30		JHEFHL
COC(=O)c1c(F)cccc1-c1ccc(C[N-]C(=O)C([O-])(C(F)(F)F)C(F)(F)F)c(F)c1	ZINC000036161746	563123121	/nfs/dbraw/zinc/12/31/21/563123121.db2.gz	WVWYMPHEDAYNLZ-UHFFFAOYSA-N	-2	3	471.300	3.890	1	30		JHEFHL
C=CCc1c([O-])c(C(C)=O)ccc1OC[C@@H](O)COc1ccc2c(=O)cc(C(=O)[O-])oc2c1CC=C	ZINC000039213240	563136366	/nfs/dbraw/zinc/13/63/66/563136366.db2.gz	DJSWBZGTSRYLEH-MRXNPFEDSA-N	-2	3	494.496	3.675	1	30		JHEFHL
NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccccc4CS)c3[O-])nc2c1	ZINC000028570003	563070575	/nfs/dbraw/zinc/07/05/75/563070575.db2.gz	LRTUWBVINGXQCQ-INIZCTEOSA-N	-2	3	490.541	3.959	1	30		JHEFHL
NC(=[NH2+])c1ccc2nc(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccccc4CS)c3[O-])[nH]c2c1	ZINC000028570003	563070576	/nfs/dbraw/zinc/07/05/76/563070576.db2.gz	LRTUWBVINGXQCQ-INIZCTEOSA-N	-2	3	490.541	3.959	1	30		JHEFHL
Cc1ccc(S(=O)(=O)[N-]C(=O)c2noc([C@H](CCCC3CCCCC3)CC(=O)N[O-])n2)cc1	ZINC000028701890	563074437	/nfs/dbraw/zinc/07/44/37/563074437.db2.gz	WIWZOZNZTCSMEA-QGZVFWFLSA-N	-2	3	478.571	3.801	1	30		JHEFHL
C[C@H](CNC(=O)c1cc(Br)ccc1[O-])/N=C/c1cc(Br)ccc1[O-]	ZINC000049070054	563201139	/nfs/dbraw/zinc/20/11/39/563201139.db2.gz	DPIXRJWNRYFAHA-KTMXNEEYSA-N	-2	3	456.134	3.860	1	30		JHEFHL
O=C(NCCC/N=C/c1cc(Br)cc(Br)c1[O-])c1ccccc1[O-]	ZINC000045348381	563191469	/nfs/dbraw/zinc/19/14/69/563191469.db2.gz	DRHHNKIDGOJUNQ-KEBDBYFISA-N	-2	3	456.134	3.862	1	30		JHEFHL
CC(=O)C1=C([O-])C=C2Oc3c(c([O-])cc4c3C(=O)N(Cc3ccccc3)C(C)(C)O4)[C@]2(C)C1=O	ZINC000049067451	563200793	/nfs/dbraw/zinc/20/07/93/563200793.db2.gz	WWCVBPLSLSEXNZ-AREMUKBSSA-N	-2	3	461.470	3.681	1	30		JHEFHL
CC([O-])=C1C(=O)C=C2Oc3c(c([O-])cc4c3C(=O)N(Cc3ccccc3)C(C)(C)O4)[C@]2(C)C1=O	ZINC000049067451	563200794	/nfs/dbraw/zinc/20/07/94/563200794.db2.gz	WWCVBPLSLSEXNZ-AREMUKBSSA-N	-2	3	461.470	3.681	1	30		JHEFHL
CC(=O)C1=C([O-])[C@]2(C)C(=CC1=O)Oc1c2c([O-])cc2c1C(=O)N(Cc1ccccc1)C(C)(C)O2	ZINC000049067451	563200795	/nfs/dbraw/zinc/20/07/95/563200795.db2.gz	WWCVBPLSLSEXNZ-AREMUKBSSA-N	-2	3	461.470	3.681	1	30		JHEFHL