smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(-c2cc(=O)c3c([O-])cc([O-])cc3o2)cc1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000003930073	194366946	/nfs/dbraw/zinc/36/69/46/194366946.db2.gz	VATVKLJSQQBZTF-SXFAUFNYSA-N	-3	3	476.390	0.151	40	0		JCABHL
O=C([O-])COCC(=O)N1C[C@H]2C[C@@H](C1)Cn1c(=O)c([N-]S(=O)(=O)c3cccs3)ccc12	ZINC000004150071	527613995	/nfs/dbraw/zinc/61/39/95/527613995.db2.gz	YSJKBUIOKGJQJR-QWHCGFSZSA-N	-2	3	467.525	0.758	40	0	biogenic,in-vitro	JCABHL
Nc1nc2c(c(=O)[n-]1)N[C@H](CCNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000008618631	527560037	/nfs/dbraw/zinc/56/00/37/527560037.db2.gz	SVEJTXIHPDUQLZ-OLZOCXBDSA-N	-3	3	459.463	0.108	40	0		JCABHL
Nc1nc2c(c(=O)[n-]1)N[C@H](CCNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000008618632	562948306	/nfs/dbraw/zinc/94/83/06/562948306.db2.gz	SVEJTXIHPDUQLZ-CHWSQXEVSA-N	-3	3	459.463	0.520	40	0		JCABHL
Nc1nc2c(c(=O)[n-]1)N[C@@H](CCNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000008627114	562948362	/nfs/dbraw/zinc/94/83/62/562948362.db2.gz	SVEJTXIHPDUQLZ-STQMWFEESA-N	-3	3	459.463	0.108	40	0		JCABHL
Nc1nc2c(c(=O)[n-]1)N[C@@H](CCNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000008627115	562948350	/nfs/dbraw/zinc/94/83/50/562948350.db2.gz	SVEJTXIHPDUQLZ-QWHCGFSZSA-N	-3	3	459.463	0.520	40	0		JCABHL
CN1c2c(=O)[n-]c(N)nc2NC[C@@H]1CCNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000008628600	524032082	/nfs/dbraw/zinc/03/20/82/524032082.db2.gz	KCPBTDJBDDCNQE-KBPBESRZSA-N	-3	3	473.490	0.132	40	0	in-man	JCABHL
CN1c2c(=O)[n-]c(N)nc2NC[C@H]1CCNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000008628601	194472419	/nfs/dbraw/zinc/47/24/19/194472419.db2.gz	KCPBTDJBDDCNQE-KGLIPLIRSA-N	-3	3	473.490	0.132	40	0	in-man	JCABHL
Nc1nc2c(c(=O)[n-]1)N1CN(c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)CC[C@@H]1CN2	ZINC000008628703	527557849	/nfs/dbraw/zinc/55/78/49/527557849.db2.gz	ZAOSWIFZTRBHJY-KGLIPLIRSA-N	-3	3	471.474	0.281	40	0		JCABHL
Nc1nc2c(c(=O)[n-]1)N1CN(c3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)CC[C@@H]1CN2	ZINC000008628704	527558195	/nfs/dbraw/zinc/55/81/95/527558195.db2.gz	ZAOSWIFZTRBHJY-ZIAGYGMSSA-N	-3	3	471.474	0.281	40	0		JCABHL
Nc1nc2c(c(=O)[n-]1)N1C=[N+](c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)CC[C@@H]1CN2	ZINC000008628705	527557719	/nfs/dbraw/zinc/55/77/19/527557719.db2.gz	WDPWHXLVSJUHPW-KGLIPLIRSA-O	-2	3	470.466	0.189	40	0		JCABHL
Nc1nc2c(c(=O)[n-]1)N1C=[N+](c3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)CC[C@@H]1CN2	ZINC000008628706	527558697	/nfs/dbraw/zinc/55/86/97/527558697.db2.gz	WDPWHXLVSJUHPW-ZIAGYGMSSA-O	-2	3	470.466	0.189	40	0		JCABHL
Nc1nc2c(c(=O)[n-]1)N1C=[N+](c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)CC[C@H]1CN2	ZINC000008628707	527558173	/nfs/dbraw/zinc/55/81/73/527558173.db2.gz	WDPWHXLVSJUHPW-KBPBESRZSA-O	-2	3	470.466	0.189	40	0		JCABHL
Nc1nc2c(c(=O)[n-]1)N1C=[N+](c3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)CC[C@H]1CN2	ZINC000008628708	527558115	/nfs/dbraw/zinc/55/81/15/527558115.db2.gz	WDPWHXLVSJUHPW-UONOGXRCSA-O	-2	3	470.466	0.189	40	0		JCABHL
Nc1nc2c(c(=O)[n-]1)N(C=O)[C@H](CCNc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000008655681	527558374	/nfs/dbraw/zinc/55/83/74/527558374.db2.gz	GOPPVQOEWUBPLM-KGLIPLIRSA-N	-3	3	487.473	0.071	40	0		JCABHL
Nc1nc2c(c(=O)[n-]1)N(C=O)[C@@H](CCNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000008655685	527558499	/nfs/dbraw/zinc/55/84/99/527558499.db2.gz	GOPPVQOEWUBPLM-UONOGXRCSA-N	-3	3	487.473	0.071	40	0		JCABHL
Nc1nc2c(c(=O)[n-]1)N(C=O)[C@H](CCNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)CN2	ZINC000008667682	569592862	/nfs/dbraw/zinc/59/28/62/569592862.db2.gz	GOPPVQOEWUBPLM-ZIAGYGMSSA-N	-3	3	487.473	0.071	40	0		JCABHL
C=C1c2c(Cl)ccc(O)c2C([O-])=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]12	ZINC000009231954	555003770	/nfs/dbraw/zinc/00/37/70/555003770.db2.gz	RNIADBXQDMCFEN-HWLDRHTQSA-N	-2	3	476.869	0.059	40	0		JCABHL
C=C1c2c(Cl)ccc(O)c2C([O-])=C2C(=O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]12	ZINC000009231954	555003768	/nfs/dbraw/zinc/00/37/68/555003768.db2.gz	RNIADBXQDMCFEN-HWLDRHTQSA-N	-2	3	476.869	0.059	40	0		JCABHL
CCOC(=O)C1=C(C)N=c2sc(=Cc3c([O-])[nH]c(=O)[n-]c3=O)c(=O)n2[C@@H]1c1ccc(OCC)cc1	ZINC000015018692	555859286	/nfs/dbraw/zinc/85/92/86/555859286.db2.gz	BJNKFMXQEYGDTG-XBNGYDHASA-N	-2	3	498.517	0.279	40	0		JCABHL
CCOC(=O)C1=C(C)N=c2sc(=Cc3c([O-])[nH]c(=O)[n-]c3=O)c(=O)n2[C@H]1c1ccc(OCC)cc1	ZINC000015018693	555859344	/nfs/dbraw/zinc/85/93/44/555859344.db2.gz	BJNKFMXQEYGDTG-MJSCBBHESA-N	-2	3	498.517	0.279	40	0		JCABHL
C[C@]1(O)CC2(CCN(C(=O)c3ccc(OCC(=O)[O-])cc3)CC2)OC[C@@H]1n1cc(F)c(=O)[n-]c1=O	ZINC000257214942	570112603	/nfs/dbraw/zinc/11/26/03/570112603.db2.gz	COAQNGLZIDMBRS-JTSKRJEESA-N	-2	3	491.472	0.939	40	0		JCABHL
C[C@]1(O)CC2(CCN(C(=O)CCC(=O)[O-])CC2)OC[C@@H]1n1cc(Br)c(=O)[n-]c1=O	ZINC000257298902	570138108	/nfs/dbraw/zinc/13/81/08/570138108.db2.gz	RNTXEKFDRFZATF-SJCJKPOMSA-N	-2	3	474.308	0.650	40	0		JCABHL
C[C@]1(O)CC2(CCN(C(=O)c3cccc(OCC(=O)[O-])c3)CC2)OC[C@@H]1n1cc(F)c(=O)[n-]c1=O	ZINC000257303462	570139481	/nfs/dbraw/zinc/13/94/81/570139481.db2.gz	SHIUCACYOYQGTE-JTSKRJEESA-N	-2	3	491.472	0.939	40	0		JCABHL
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(=O)c(=Cc3c([O-])[nH]c(=O)[n-]c3=O)sc2=N1	ZINC000409040720	570107505	/nfs/dbraw/zinc/10/75/05/570107505.db2.gz	UEDOODGUOAXWED-BMQCOBNYSA-N	-2	3	454.464	0.705	40	0		JCABHL
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(=O)c(=Cc3c([O-])[nH]c(=O)[n-]c3=O)sc2=N1	ZINC000409040726	570107469	/nfs/dbraw/zinc/10/74/69/570107469.db2.gz	UEDOODGUOAXWED-GLNPCMGASA-N	-2	3	454.464	0.705	40	0		JCABHL