smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCN(c4ccc(OC)cc4)CC3)c21	ZINC000004734496	552474424	/nfs/dbraw/zinc/47/44/24/552474424.db2.gz	HUEDVRHVEZSAHC-UHFFFAOYSA-N	0	0	508.438	3.268	10	10		KGCERN
CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCCN3CCN(c4ccc(OC)cc4)CC3)c21	ZINC000004734508	552474435	/nfs/dbraw/zinc/47/44/35/552474435.db2.gz	RZLDNTUBELSJON-UHFFFAOYSA-N	0	0	565.534	3.247	10	10		KGCERN
COc1ccc(N2CCN(S(=O)(=O)c3cc(Br)cc4c3N(C(=O)C3CC3)CC4)CC2)cc1	ZINC000004734561	552474650	/nfs/dbraw/zinc/47/46/50/552474650.db2.gz	IJBYYAYBHXPCIE-UHFFFAOYSA-N	0	0	520.449	3.268	10	10		KGCERN
COc1ccc(N2CCN(CCCNS(=O)(=O)c3cc(Br)cc4c3N(C(=O)C3CC3)CC4)CC2)cc1	ZINC000004734573	552474681	/nfs/dbraw/zinc/47/46/81/552474681.db2.gz	HZJQPBRRENDTFJ-UHFFFAOYSA-N	0	0	577.545	3.247	10	10		KGCERN
COc1ccc(N2CCN(S(=O)(=O)c3cc(Br)cc4c3N(C(C)=O)[C@H](C)C4)CC2)cc1	ZINC000004734613	552474699	/nfs/dbraw/zinc/47/46/99/552474699.db2.gz	VRNWXBCZEFACTB-OAHLLOKOSA-N	0	0	508.438	3.266	10	10		KGCERN
COc1ccc(N2CCN(S(=O)(=O)c3cc(Br)cc4c3N(C(C)=O)[C@@H](C)C4)CC2)cc1	ZINC000004734619	552474694	/nfs/dbraw/zinc/47/46/94/552474694.db2.gz	VRNWXBCZEFACTB-HNNXBMFYSA-N	0	0	508.438	3.266	10	10		KGCERN
CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N3CCN(c4ccc(OC)cc4)CC3)c21	ZINC000004765372	552479449	/nfs/dbraw/zinc/47/94/49/552479449.db2.gz	XMHNNJOIYXVMBK-UHFFFAOYSA-N	0	0	564.502	3.269	10	10		KGCERN
COc1ccc(N2CCN(C(=O)CCS(=O)(=O)c3cc(Br)cc4c3N(C(=O)C3CC3)CC4)CC2)cc1	ZINC000008594274	553087693	/nfs/dbraw/zinc/08/76/93/553087693.db2.gz	BTZADMMWPYSZII-UHFFFAOYSA-N	0	0	576.513	3.269	10	10		KGCERN
Cc1cc(/C=C2/c3cc(S(=O)(=O)N4CCOCC4)ccc3N(C)C2=O)c(C)n1-c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	ZINC000008778091	553143742	/nfs/dbraw/zinc/14/37/42/553143742.db2.gz	OCQWUPHYXFHKSC-ONUIUJJFSA-N	0	0	607.689	3.377	10	10		KGCERN
Cc1cc(/C=C2/c3cc(S(=O)(=O)N4CCOCC4)ccc3N(C)C2=O)c(C)n1-c1ccc(N2CCOCC2)cc1	ZINC000008778102	553143815	/nfs/dbraw/zinc/14/38/15/553143815.db2.gz	VLSPYQNGIBNOIQ-USHMODERSA-N	0	0	562.692	3.469	10	10		KGCERN
COc1ccc(N2CCN(C(=O)CCc3nnc4n3c3ccccc3c(=O)n4Cc3ccccc3)CC2)cc1	ZINC000009673545	553294071	/nfs/dbraw/zinc/29/40/71/553294071.db2.gz	DASJROUJOOFHHE-UHFFFAOYSA-N	0	0	522.609	3.383	10	10		KGCERN
COc1ccc(N2CCN(C(=O)CCc3nnc4n3c3ccccc3c(=O)n4CCCOC(C)C)CC2)cc1	ZINC000009831627	553309796	/nfs/dbraw/zinc/30/97/96/553309796.db2.gz	LBXKKLLDLHNLPB-UHFFFAOYSA-N	0	0	532.645	3.149	10	10		KGCERN
COc1c2c(cc([C@@]34CCN(C)[C@]5(CCC(=O)N5c5c(O)cccc53)C4=O)c1OC)[C@]13CCN4CCC[C@@]5(C=C[C@H]1N2C)CC(=O)O[C@]435	ZINC000058556820	562699251	/nfs/dbraw/zinc/69/92/51/562699251.db2.gz	SFSFAWRKKRGBKI-ZLEWMSNTSA-N	0	0	652.748	3.192	10	10	in-vitro	KGCERN
COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H](O)[C@H]3Cc5cc(C)c(OC)c(O)c5[C@@H]([C@@H]21)N3C)OCO4	ZINC000094313245	553697481	/nfs/dbraw/zinc/69/74/81/553697481.db2.gz	PKVRCIRHQMSYJX-KQOOQYFHSA-N	0	0	761.850	3.413	10	10	in-vitro	KGCERN
O=C(C[C@@H]1CCN2C[C@@H]1/C=C/COc1ccc(N3CCOCC3)cc1CNCC2=O)NCc1ccccc1Cl	ZINC000100034967	554187939	/nfs/dbraw/zinc/18/79/39/554187939.db2.gz	ZELSOPRQATYWRE-RQPZTNHCSA-N	0	0	553.103	3.386	10	10		KGCERN
COc1ccc(N2CCN(CCNC(=O)CCc3nnc4n3c3ccccc3c(=O)n4Cc3ccc(C)cc3)CC2)cc1	ZINC000101531246	554794684	/nfs/dbraw/zinc/79/46/84/554794684.db2.gz	FKCKVGNWIRPXFV-UHFFFAOYSA-N	0	0	579.705	3.281	10	10		KGCERN
COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H]2[C@@H]2c3c(cc(C)c(OC)c3O)C[C@H]([C@@H]1O)N2C)OCO4	ZINC000150339740	571457588	/nfs/dbraw/zinc/45/75/88/571457588.db2.gz	PKVRCIRHQMSYJX-FRLHEMLTSA-N	0	0	761.850	3.413	10	10	in-man	KGCERN
Nc1ccc(Oc2c(I)cc(C[C@H]([NH3+])C(=O)[O-])cc2I)cc1	ZINC000169346242	562861741	/nfs/dbraw/zinc/86/17/41/562861741.db2.gz	XWQIHBIREIKBDU-ZDUSSCGKSA-N	0	0	524.096	3.225	10	10		KGCERN
COc1cc2c(cc1O)CCN[C@@]21CS[C@H]2c3c(OC(C)=O)c(C)c4c(c3[C@@H](COC1=O)N1[C@H](O)[C@H]3Cc5cc(C)c(OC)c(O)c5[C@@H]([C@@H]21)N3C)OCO4	ZINC000257513007	572322523	/nfs/dbraw/zinc/32/25/23/572322523.db2.gz	PKVRCIRHQMSYJX-LXDLICKRSA-N	0	0	761.850	3.413	10	10		KGCERN