smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
[N-]=[N+]=NCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]21	ZINC000096034853	569732084	/nfs/dbraw/zinc/73/20/84/569732084.db2.gz	PVEHVEYAPUNCCP-JENIJYKNSA-N	0	0	488.611	1.205	10	10		JDCERN
CCn1ncc(/C=c2\sc3n(c2=O)[C@H](c2ccc(N(C)C)cc2)C(C(=O)OC)=C(C)N=3)c1C	ZINC000033711507	523688078	/nfs/dbraw/zinc/68/80/78/523688078.db2.gz	ZAINIOHSZRPACM-JAORQVBISA-N	0	0	465.579	1.999	10	10		JDCERN
COc1ccc(N2CCN(C(=O)[C@@H]3CCCN(c4nc5cccnc5n(C)c4=O)C3)CC2)cc1	ZINC000033259560	524417646	/nfs/dbraw/zinc/41/76/46/524417646.db2.gz	ZLGADBPYRGGCBN-GOSISDBHSA-N	0	0	462.554	1.902	10	10		JDCERN
COc1ccc(/C=C2\SC(=S)N(NC(=O)CN3C(=O)c4ccccc4S3(=O)=O)C2=O)cc1	ZINC000020247870	555742436	/nfs/dbraw/zinc/74/24/36/555742436.db2.gz	NFALSZRQCCTYFV-GDNBJRDFSA-N	0	0	489.556	1.772	10	10		JDCERN
CCn1ncc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(N(C)C)cc2)C(C(=O)OC)=C(C)N=3)c1C	ZINC000033711505	523688971	/nfs/dbraw/zinc/68/89/71/523688971.db2.gz	ZAINIOHSZRPACM-JCAJYURWSA-N	0	0	465.579	1.999	10	10		JDCERN
COc1ccc(N2CCN(CCNC(=O)c3noc4ncnc(N5CCOCC5)c34)CC2)cc1	ZINC000063655444	569615800	/nfs/dbraw/zinc/61/58/00/569615800.db2.gz	GVWFLGTZJKGAGS-UHFFFAOYSA-N	0	0	467.530	1.015	10	10		JDCERN
CCOC(=O)CN1c2ccccc2/C(=C2\SC(=S)N(NC(=O)c3cccnc3)C2=O)C1=O	ZINC000033345835	520780078	/nfs/dbraw/zinc/78/00/78/520780078.db2.gz	KYKRDWMFIVDTJX-WUKNDPDISA-N	0	0	468.516	1.908	10	10		JDCERN
O=C1c2ccncc2C(=O)c2c(NCCN3CCOCC3)ccc(NCCN3CCOCC3)c21	ZINC000022040798	563016767	/nfs/dbraw/zinc/01/67/67/563016767.db2.gz	SIWGNCOTFJTWAQ-UHFFFAOYSA-N	0	0	465.554	1.345	10	10		JDCERN
C[N+](C)(CCC=C1c2ccccc2CCc2ccccc21)[C@@H]1O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@H]1O	ZINC000504094038	717182903	/nfs/dbraw/zinc/18/29/03/717182903.db2.gz	WXMXRAPAGYPAJI-VCDBXAJLSA-O	0	0	454.543	1.576	10	10		JDCERN
CCOCCn1c2cc(-c3ccc(OC)nc3)ncc2nc(NCCN2CCOCC2)c1=O	ZINC000043199501	520069784	/nfs/dbraw/zinc/06/97/84/520069784.db2.gz	GMIVVTDZLPDQQL-UHFFFAOYSA-N	0	0	454.531	1.643	10	10		JDCERN
COc1ccc(N2CCN(C(=O)[C@H]3CCCN(c4nc5cccnc5n(C)c4=O)C3)CC2)cc1	ZINC000033259561	524417592	/nfs/dbraw/zinc/41/75/92/524417592.db2.gz	ZLGADBPYRGGCBN-SFHVURJKSA-N	0	0	462.554	1.902	10	10		JDCERN
[N-]=[N+]=NCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21	ZINC000096034852	569732065	/nfs/dbraw/zinc/73/20/65/569732065.db2.gz	PVEHVEYAPUNCCP-ZIFCJYIRSA-N	0	0	488.611	1.205	10	10		JDCERN
C[N+](C)(CCC=C1c2ccccc2CCc2ccccc21)[C@@H]1O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@@H]1O	ZINC000504094041	717182890	/nfs/dbraw/zinc/18/28/90/717182890.db2.gz	WXMXRAPAGYPAJI-VMAPGKTHSA-O	0	0	454.543	1.576	10	10		JDCERN
COc1ccc(N2CCN(C(=O)C3CCN(c4nc5cccnc5n(C)c4=O)CC3)CC2)cc1	ZINC000033259052	524407434	/nfs/dbraw/zinc/40/74/34/524407434.db2.gz	SUPGGHHCHUZXLB-UHFFFAOYSA-N	0	0	462.554	1.902	10	10		JDCERN
[N-]=[N+]=NCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21	ZINC000096034850	569732148	/nfs/dbraw/zinc/73/21/48/569732148.db2.gz	PVEHVEYAPUNCCP-AOIWGVFYSA-N	0	0	488.611	1.205	10	10		JDCERN
C[N+](C)(CCC=C1c2ccccc2CCc2ccccc21)[C@@H]1O[C@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O	ZINC000504094044	717182806	/nfs/dbraw/zinc/18/28/06/717182806.db2.gz	WXMXRAPAGYPAJI-WJGLBBAVSA-O	0	0	454.543	1.576	10	10		JDCERN
C[N+](C)(CCC=C1c2ccccc2CCc2ccccc21)[C@@H]1O[C@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@H]1O	ZINC000504094019	717182926	/nfs/dbraw/zinc/18/29/26/717182926.db2.gz	WXMXRAPAGYPAJI-UUFXTFJOSA-O	0	0	454.543	1.576	10	10		JDCERN