smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COCCN1C(=O)/C(=C\c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)C(=O)N(c2ccccc2)C1=O	ZINC000033887869	523787765	/nfs/dbraw/zinc/78/77/65/523787765.db2.gz	RECQXBMURSEBOI-HYARGMPZSA-N	0	0	487.512	3.848	10	10		JHCERN
O=C1/C(=C\c2c(=O)n3ccccc3nc2N2CCCC2)SC(=S)N1Cc1ccc(F)cc1	ZINC000033473033	526944452	/nfs/dbraw/zinc/94/44/52/526944452.db2.gz	HLCWEPYEJOOPCS-QGOAFFKASA-N	0	0	466.563	3.835	10	10		JHCERN
COc1ccc(N2CCN(C(=O)[C@@H]3Cc4ccccc4CN3C(=O)c3ccccc3)CC2)cc1	ZINC000003392482	194311466	/nfs/dbraw/zinc/31/14/66/194311466.db2.gz	GHAVFMKTIBQKIA-SANMLTNESA-N	0	0	455.558	3.611	10	10		JHCERN
COCCN1C(=O)/C(=C\c2c(NCCc3ccccc3)nc3ccc(C)cn3c2=O)SC1=S	ZINC000033509063	523787022	/nfs/dbraw/zinc/78/70/22/523787022.db2.gz	GUVGJYYDSLKDGR-XMHGGMMESA-N	0	0	480.615	3.505	10	10		JHCERN
Cc1cccc([C@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)c1	ZINC000100436370	569761073	/nfs/dbraw/zinc/76/10/73/569761073.db2.gz	OCQKYZZHUNJELP-RJGXRXQPSA-N	0	0	451.478	3.686	10	10		JHCERN
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3)c(=O)n2[C@@H]1c1cccs1	ZINC000001024330	194004610	/nfs/dbraw/zinc/00/46/10/194004610.db2.gz	QRIUOHPKSMZLNA-MNJKBJKMSA-N	0	0	481.643	3.706	10	10		JHCERN
CCOc1ccc(/C=C2/SC(=S)N(NC(=O)c3cccc([N+](=O)[O-])c3)C2=O)cc1OC	ZINC000049072668	520850420	/nfs/dbraw/zinc/85/04/20/520850420.db2.gz	SHXXOWPUXUVYPS-LICLKQGHSA-N	0	0	459.505	3.548	10	10		JHCERN
Cc1cccc([C@H]2OC3(C(=O)c4ccccc4C3=O)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c1	ZINC000016667024	524899187	/nfs/dbraw/zinc/89/91/87/524899187.db2.gz	OCQKYZZHUNJELP-XPWALMASSA-N	0	0	451.478	3.686	10	10		JHCERN
O=C1/C(=C\c2c(=O)n3ccccc3nc2N2CCCC2)SC(=S)N1CCc1ccccc1	ZINC000033445628	526944509	/nfs/dbraw/zinc/94/45/09/526944509.db2.gz	WBJQZBXXFDKGRW-KNTRCKAVSA-N	0	0	462.600	3.739	10	10		JHCERN
COC(=O)[C@@H](C)N1C(=O)S/C(=C\c2cc(C)n(-c3ccc([N+](=O)[O-])cc3OC)c2C)C1=O	ZINC000001129162	194037937	/nfs/dbraw/zinc/03/79/37/194037937.db2.gz	YRZZKOZJIPHKIV-ODGFMFMFSA-N	0	0	459.480	3.609	10	10		JHCERN
CN(C)c1ccc(CNC(=O)c2ccc(-n3nc(OCc4cccc(F)c4)ccc3=O)cc2)cc1	ZINC000035481331	522202756	/nfs/dbraw/zinc/20/27/56/522202756.db2.gz	IMHZNDXWVNXWDG-UHFFFAOYSA-N	0	0	472.520	3.947	10	10		JHCERN
COCCNc1nc2ccc(C)cn2c(=O)c1/C=C1/SC(=S)N(Cc2ccc(C)cc2)C1=O	ZINC000033690050	523966476	/nfs/dbraw/zinc/96/64/76/523966476.db2.gz	GMKMFWGULAJRHE-XDHOZWIPSA-N	0	0	480.615	3.771	10	10		JHCERN
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)n2c(=O)/c(=C/c3ccc(N(C)C)cc3)sc2=N1	ZINC000006237742	194421392	/nfs/dbraw/zinc/42/13/92/194421392.db2.gz	PPOVSVDUVDDZOP-MBXGISOLSA-N	0	0	494.620	3.940	10	10		JHCERN
CCOCCCNc1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(C2CCCC2)C1=O	ZINC000033350108	519899382	/nfs/dbraw/zinc/89/93/82/519899382.db2.gz	MNGDYQDTHSBFEN-SAPNQHFASA-N	0	0	458.609	3.677	10	10		JHCERN
CCOc1cccc(CN2C[C@@H](NC(=O)c3[nH]c4ccc(Cl)cc4c3C)C[C@H]2C(=O)OC)c1O	ZINC000055074207	569590736	/nfs/dbraw/zinc/59/07/36/569590736.db2.gz	CMGFYYYIFCRZMQ-PXNSSMCTSA-N	0	0	485.968	3.780	10	10		JHCERN
COc1ccc(N2CCN([C@@H](CNC(=O)C3CCCCC3)c3ccc4c(c3)OCO4)CC2)cc1	ZINC000016953850	563013247	/nfs/dbraw/zinc/01/32/47/563013247.db2.gz	GZKQFQMTVICWQB-DEOSSOPVSA-N	0	0	465.594	3.984	10	10		JHCERN
COc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2(O[C@@H]3c3ccc(C)cc3)C(=O)c3ccccc3C2=O)c(OC)c1	ZINC000102948146	536663399	/nfs/dbraw/zinc/66/33/99/536663399.db2.gz	ICFSGODBETXKSV-TZRRMPRUSA-N	0	0	497.503	3.707	10	10		JHCERN
O=C(NN1C(=O)/C(=C\c2nc3ccccc3[nH]2)SC1=S)c1ccccc1Br	ZINC000027533890	556293545	/nfs/dbraw/zinc/29/35/45/556293545.db2.gz	JNBYQDGSYBOESW-NTEUORMPSA-N	0	0	459.350	3.872	10	10		JHCERN
Cc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(N(C)C)cc4)c(=O)n32)o1	ZINC000020407358	525982988	/nfs/dbraw/zinc/98/29/88/525982988.db2.gz	DFESKPRSKXVPCJ-ZDQFFALBSA-N	0	0	498.608	3.841	10	10		JHCERN
COC(=O)CCN(CCC(=O)OC)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)c(NC(C)=O)c1	ZINC000031361604	556396421	/nfs/dbraw/zinc/39/64/21/556396421.db2.gz	BYMNHMLASYXHRV-OCOZRVBESA-N	0	0	471.470	3.901	10	10		JHCERN
COc1ccc(CCN2C(=O)/C(=C\c3c(=O)n4ccccc4nc3N3CCCC3)SC2=S)cc1	ZINC000033369009	523942917	/nfs/dbraw/zinc/94/29/17/523942917.db2.gz	XWEKJOZYUDRDAT-CAPFRKAQSA-N	0	0	492.626	3.747	10	10		JHCERN
Cc1ccc2nc(NC[C@H]3CCCO3)c(/C=C3/SC(=S)N(Cc4ccco4)C3=O)c(=O)n2c1	ZINC000033528855	526254325	/nfs/dbraw/zinc/25/43/25/526254325.db2.gz	FPFANAYKVMNJPR-BFERYNQYSA-N	0	0	482.587	3.588	10	10		JHCERN
CNC(=O)COc1cccc2c1nc1ccccc1c2Nc1ccc(NS(C)(=O)=O)cc1OC	ZINC000026940386	563037668	/nfs/dbraw/zinc/03/76/68/563037668.db2.gz	ZIKCBROVQCAHDF-UHFFFAOYSA-N	0	0	480.546	3.637	10	10		JHCERN
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3)c(=O)n2[C@H]1c1cccs1	ZINC000001024333	194004577	/nfs/dbraw/zinc/00/45/77/194004577.db2.gz	QRIUOHPKSMZLNA-BARSGRSVSA-N	0	0	481.643	3.706	10	10		JHCERN
CCOc1ccc(/C=C2/SC(=S)N(NC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1OC	ZINC000049073124	520849924	/nfs/dbraw/zinc/84/99/24/520849924.db2.gz	KYNALSARYXNPCY-GZTJUZNOSA-N	0	0	459.505	3.548	10	10		JHCERN
Cc1ccc2nc(NC[C@@H]3CCCO3)c(/C=C3/SC(=S)N(Cc4ccco4)C3=O)c(=O)n2c1	ZINC000033528854	526254218	/nfs/dbraw/zinc/25/42/18/526254218.db2.gz	FPFANAYKVMNJPR-ZNBBLSJYSA-N	0	0	482.587	3.588	10	10		JHCERN
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)C)cc3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	ZINC000033922022	520483608	/nfs/dbraw/zinc/48/36/08/520483608.db2.gz	HWENAFYXPGFNEV-ZMIGGIFCSA-N	0	0	489.641	3.988	10	10		JHCERN
CCCCCN1c2ccccc2/C(=C2\SC(=S)N(NC(=O)c3ccncc3)C2=O)C1=O	ZINC000033424004	520182348	/nfs/dbraw/zinc/18/23/48/520182348.db2.gz	OXYUQQHGCHHOME-ISLYRVAYSA-N	0	0	452.561	3.535	10	10		JHCERN
CCN1C(=O)/C(=C\c2c(NCCc3ccccc3)nc3ccc(C)cn3c2=O)SC1=S	ZINC000033457687	521514316	/nfs/dbraw/zinc/51/43/16/521514316.db2.gz	GRGQPDUIALZIBJ-QGOAFFKASA-N	0	0	450.589	3.879	10	10		JHCERN
COC(=O)[C@H](C)N1C(=O)S/C(=C\c2cc(C)n(-c3ccc([N+](=O)[O-])cc3OC)c2C)C1=O	ZINC000001129158	194038041	/nfs/dbraw/zinc/03/80/41/194038041.db2.gz	YRZZKOZJIPHKIV-OCTXWABXSA-N	0	0	459.480	3.609	10	10		JHCERN
COC(=O)[C@@H]1C[C@@H](NC(=O)Cc2cccc(C(F)(F)F)c2)CN1Cc1cc(Cl)ccc1O	ZINC000014995702	523760855	/nfs/dbraw/zinc/76/08/55/523760855.db2.gz	HLCAKXIYLQCWRY-MSOLQXFVSA-N	0	0	470.875	3.539	10	10		JHCERN
COc1ccc(N2CCN([C@H](CNC(=O)C3CCCCC3)c3ccc4c(c3)OCO4)CC2)cc1	ZINC000016953852	563013245	/nfs/dbraw/zinc/01/32/45/563013245.db2.gz	GZKQFQMTVICWQB-XMMPIXPASA-N	0	0	465.594	3.984	10	10		JHCERN
COc1ccc(N2CCN(C(=O)[C@H]3Cc4ccccc4CN3C(=O)c3ccccc3)CC2)cc1	ZINC000003392479	194311395	/nfs/dbraw/zinc/31/13/95/194311395.db2.gz	GHAVFMKTIBQKIA-AREMUKBSSA-N	0	0	455.558	3.611	10	10		JHCERN
c1ccc(/N=N/N=P(c2ccc(N3CCOCC3)cc2)(N2CCOCC2)N2CCOCC2)cc1	ZINC000020508912	526460923	/nfs/dbraw/zinc/46/09/23/526460923.db2.gz	YCRWREFMLHAVAH-OCEACIFDSA-N	0	0	484.541	3.543	10	10		JHCERN
CC(C)CNc1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(Cc2ccc3c(c2)OCO3)C1=O	ZINC000033362140	519749600	/nfs/dbraw/zinc/74/96/00/519749600.db2.gz	CPGBFIRFDRWHLD-VXLYETTFSA-N	0	0	494.598	3.893	10	10		JHCERN
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)n2c(=O)/c(=C/c3ccc(N(C)C)cc3)sc2=N1	ZINC000006461693	562937308	/nfs/dbraw/zinc/93/73/08/562937308.db2.gz	PPOVSVDUVDDZOP-OKGRRGNVSA-N	0	0	494.620	3.940	10	10		JHCERN
Cc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(N(C)C)cc4)c(=O)n32)o1	ZINC000020407357	525788164	/nfs/dbraw/zinc/78/81/64/525788164.db2.gz	DFESKPRSKXVPCJ-QKSFETHESA-N	0	0	498.608	3.841	10	10		JHCERN