smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
[O-]c1c(I)cc(C[C@@H]2NCCc3cc(O)c(O)cc32)cc1I	ZINC000025421621	561762775	/nfs/dbraw/zinc/76/27/75/561762775.db2.gz	GVFDUZTYRLNDSS-ZDUSSCGKSA-N	-1	3	523.108	3.442	1	10		KGCFHM
[O-]c1c(I)cc(C[C@H]2NCCc3cc(O)c(O)cc32)cc1I	ZINC000025421626	561762756	/nfs/dbraw/zinc/76/27/56/561762756.db2.gz	GVFDUZTYRLNDSS-CYBMUJFWSA-N	-1	3	523.108	3.442	1	10		KGCFHM
COc1cc([C@H]2C[C@](O)(C(C)=O)Cc3c([O-])c4c(c(O)c32)C(=O)c2ccccc2C4=O)cc(OC)c1OC	ZINC000026744632	561818690	/nfs/dbraw/zinc/81/86/90/561818690.db2.gz	ZKMQDRXQKYYRJP-CQGGRAHPSA-N	-1	3	518.518	3.297	1	10		KGCFHM
COc1cc([C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c([O-])c32)C(=O)c2ccccc2C4=O)cc(OC)c1OC	ZINC000026744632	561818689	/nfs/dbraw/zinc/81/86/89/561818689.db2.gz	ZKMQDRXQKYYRJP-CQGGRAHPSA-N	-1	3	518.518	3.297	1	10		KGCFHM
[O-]c1c(F)c(F)c(CN2CCN(c3ccc(Cl)cc3)CC2)cc1CN1CCN(CCN2CCOCC2)CC1	ZINC000027866139	561887687	/nfs/dbraw/zinc/88/76/87/561887687.db2.gz	RQANHRPTSYYYLL-UHFFFAOYSA-N	-1	3	550.094	3.096	1	10		KGCFHM
CS(=O)(=O)[N-]c1cc(OC[C@@H](O)C[NH2+]C2CCN(c3ccc(/C=C4\SC(N5CCCCC5)=NC4=O)cc3)CC2)ccc1[O-]	ZINC000028092367	561900083	/nfs/dbraw/zinc/90/00/83/561900083.db2.gz	SSXQWBKAUHDGSW-VNIQIGACSA-N	-1	3	629.805	3.218	1	10		KGCFHM
O=C(CN1CCOCC1)Nc1cc([O-])c(Cn2nc(-c3ccc(C(F)(F)F)cc3)oc2=O)cc1Cl	ZINC000035242407	562044807	/nfs/dbraw/zinc/04/48/07/562044807.db2.gz	GFJXOQQBHCZDAU-UHFFFAOYSA-N	-1	3	512.872	3.200	1	10		KGCFHM
O=C([C@@H]([N-]S(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)c1ccc(O)c(O)c1)N1CCC(CCF)CC1	ZINC000036093440	562047225	/nfs/dbraw/zinc/04/72/25/562047225.db2.gz	QHBLSLXEBBCVQB-FIPFOOKPSA-N	-1	3	586.686	3.126	1	10		KGCFHM
COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@H](c3cc(OC)c(OC)c(OC)c3)C2)c([O-])c1	ZINC000040874820	562081940	/nfs/dbraw/zinc/08/19/40/562081940.db2.gz	YPGBLCWPESMGKC-NRFANRHFSA-N	-1	3	513.572	3.430	1	10		KGCFHM
COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@@H](c3cc(OC)c(OC)c(OC)c3)C2)c([O-])c1	ZINC000040874822	562081925	/nfs/dbraw/zinc/08/19/25/562081925.db2.gz	YPGBLCWPESMGKC-OAQYLSRUSA-N	-1	3	513.572	3.430	1	10		KGCFHM
COc1cccc(S(=O)(=O)N(Cc2cccs2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(O)c([O-])c(O)c2)c1	ZINC000044417987	562657266	/nfs/dbraw/zinc/65/72/66/562657266.db2.gz	HMHGIATWADZPSG-RPLLCQBOSA-N	-1	3	598.699	3.467	1	10		KGCFHM
C[C@H](N[P@@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2cnc3c2nc[n-]c3=O)[C@H](O)[C@@H]1O)Oc1cccc2ccccc21)C(=O)OC(C)(C)C	ZINC000049898714	562692780	/nfs/dbraw/zinc/69/27/80/562692780.db2.gz	DENQHQHRVDVXEY-DACVWBNOSA-N	-1	3	642.566	3.054	1	10		KGCFHM
C[C@H](N[P@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2cnc3c2nc[n-]c3=O)[C@H](O)[C@@H]1O)Oc1cccc2ccccc21)C(=O)OC(C)(C)C	ZINC000049898715	562692777	/nfs/dbraw/zinc/69/27/77/562692777.db2.gz	DENQHQHRVDVXEY-SIAMUSQDSA-N	-1	3	642.566	3.054	1	10		KGCFHM
C[C@H](N[P@@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2cnc3c2nc[n-]c3=O)[C@H](O)[C@@H]1O)Oc1cccc2ccccc21)C(=O)OCc1ccccc1	ZINC000049898744	562692815	/nfs/dbraw/zinc/69/28/15/562692815.db2.gz	LCLLKIOROLBJAW-ZUPWPILRSA-N	-1	3	676.583	3.455	1	10		KGCFHM
C[C@H](N[P@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2cnc3c2nc[n-]c3=O)[C@H](O)[C@@H]1O)Oc1cccc2ccccc21)C(=O)OCc1ccccc1	ZINC000049898745	562692811	/nfs/dbraw/zinc/69/28/11/562692811.db2.gz	LCLLKIOROLBJAW-AXKDPXTISA-N	-1	3	676.583	3.455	1	10		KGCFHM
CC(C)[C@@H](C(=O)[O-])N(C)c1ccc(CNC(=O)[C@H]2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1	ZINC000066098262	562710906	/nfs/dbraw/zinc/71/09/06/562710906.db2.gz	PKZVUKVLIUQYQI-VLGQDORFSA-N	-1	3	566.646	3.127	1	10		KGCFHM
CC(C)[C@H](C(=O)[O-])N(C)c1ccc(CNC(=O)[C@H]2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1	ZINC000066098265	562710883	/nfs/dbraw/zinc/71/08/83/562710883.db2.gz	PKZVUKVLIUQYQI-DETVKUJNSA-N	-1	3	566.646	3.127	1	10		KGCFHM
CC(=O)Oc1cc(CO)c2c(c1-c1ccc3ccccc3c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(C(N)N)c3)c([O-])c1C2=O	ZINC000085593329	291777587	/nfs/dbraw/zinc/77/75/87/291777587.db2.gz	ZUAYBYITGUAONH-GUKBYFCWSA-N	-1	3	734.758	3.119	1	10	biogenic,in-vitro	KGCFHM
CC(=O)Oc1ccc2c(c1/C=C/c1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(CO)c3C=O)c([O-])c1C2=O	ZINC000085593348	291778102	/nfs/dbraw/zinc/77/81/02/291778102.db2.gz	FRGXLWMAHGSJFK-GGAJCUSGSA-N	-1	3	694.689	3.365	1	10	biogenic,in-vitro	KGCFHM
CC(=O)Oc1ccc2c(c1C1=Cc3ccccc3CC1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(C(N)N)c3)c([O-])c1C2=O	ZINC000085593394	291778106	/nfs/dbraw/zinc/77/81/06/291778106.db2.gz	AYDWCFFKZOUOIF-JCEKVLKUSA-N	-1	3	706.748	3.293	1	10	biogenic,in-vitro	KGCFHM
CC(=O)Oc1ccc2c(c1-c1ccc3ccccc3c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C)c([O-])c1C2=O	ZINC000085593435	291778108	/nfs/dbraw/zinc/77/81/08/291778108.db2.gz	YSRHGJZCYVAZBZ-XHGLSGOWSA-N	-1	3	584.577	3.428	1	10	biogenic,in-vitro	KGCFHM
CC(=O)Oc1ccc2c(c1C1=Cc3ccccc3CC1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C)c([O-])c1C2=O	ZINC000085593438	291778100	/nfs/dbraw/zinc/77/81/00/291778100.db2.gz	IERPQKAYIAPWQY-XHGLSGOWSA-N	-1	3	586.593	3.094	1	10	biogenic,in-vitro	KGCFHM
Cc1cc(O)c2c(ccc3c2C(=O)c2c([O-])ccc(O[C@H]4C[C@@H](O)[C@H](O[C@H]5C[C@@H](O[C@H]6CC[C@H](O)[C@H](C)O6)[C@H](O)[C@@H](C)O5)[C@@H](C)O4)c2C3=O)c1	ZINC000095547773	562758872	/nfs/dbraw/zinc/75/88/72/562758872.db2.gz	RUJFLJSRGGUINW-AMZPDSDKSA-N	-1	3	694.730	3.362	1	10		KGCFHM
O=C1N=C(NCCN2CCN(CCNC3=NC(=O)C(=Cc4ccc([O-])cc4)S3)CC2)SC1=CC=Cc1ccccc1	ZINC000095558411	562762429	/nfs/dbraw/zinc/76/24/29/562762429.db2.gz	HZFGWFLDLOQFLN-REHMVOFOSA-N	-1	3	588.759	3.386	1	10		KGCFHM
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	562796932	/nfs/dbraw/zinc/79/69/32/562796932.db2.gz	NBYCZLTYKPWKFP-APYAOLPISA-N	-1	3	556.564	3.090	1	10		KGCFHM
CCCN[P@@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1N=[N+]=[N-])Oc1ccc(Cl)cc1	ZINC000096933135	562803556	/nfs/dbraw/zinc/80/35/56/562803556.db2.gz	VFRFMIHRMLFXSU-AIIGAZMVSA-N	-1	3	502.827	3.499	1	10		KGCFHM
C/C=C(/C)C(=O)OC[C@H]1c2c3c(c(C)c(OC(C)=O)c2C=C2[C@H]4c5c(O)c(OC)c(C)c(O)c5C([O-])=C(C(=O)N21)N4C)OCO3	ZINC000101448268	562810765	/nfs/dbraw/zinc/81/07/65/562810765.db2.gz	XSKPRXICRYXWDC-CNUABPJTSA-N	-1	3	620.611	3.362	1	10		KGCFHM
CCCN[P@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1N=[N+]=[N-])Oc1ccc(Cl)cc1	ZINC000103150335	562814520	/nfs/dbraw/zinc/81/45/20/562814520.db2.gz	VFRFMIHRMLFXSU-GNLTZAEOSA-N	-1	3	502.827	3.499	1	10		KGCFHM
CC(C)[C@H](C(=O)[O-])N(C)c1ccc(CNC(=O)[C@@H]2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1	ZINC000116361301	562829394	/nfs/dbraw/zinc/82/93/94/562829394.db2.gz	PKZVUKVLIUQYQI-UFKXBGGNSA-N	-1	3	566.646	3.127	1	10		KGCFHM
CC(C)[C@@H](C(=O)[O-])N(C)c1ccc(CNC(=O)[C@@H]2SCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1	ZINC000116361305	562829384	/nfs/dbraw/zinc/82/93/84/562829384.db2.gz	PKZVUKVLIUQYQI-VAQLEPBLSA-N	-1	3	566.646	3.127	1	10		KGCFHM
CC1CC[NH+](CCN2CCN(c3nc4cc([O-])c5c(c4s3)C(=O)c3cccc([O-])c3C5=O)CC2)CC1	ZINC000299823937	562883068	/nfs/dbraw/zinc/88/30/68/562883068.db2.gz	CGGXNUNHBVWPED-UHFFFAOYSA-N	-1	3	506.628	3.337	1	10		KGCFHM