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+]=NCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]21	ZINC000096034846	559089898	/nfs/dbraw/zinc/08/98/98/559089898.db2.gz	OVEZMVONEJMGLZ-KCQAQPDRSA-N	0	0	400.505	1.172	10	10		HDCERN
C[C@]1(C(=O)[O-])[NH2+][C@@H](c2ccccc2O)[C@H]2C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@@H]21	ZINC000020109855	558335323	/nfs/dbraw/zinc/33/53/23/558335323.db2.gz	HSXYIUUNZBZRFB-QOIOWGMHSA-N	0	0	411.370	1.594	10	10		HDCERN
O=C(NCCCC[C@@H](CO)NC(=O)c1cccc(O)c1O)c1cccc(O)c1O	ZINC000004102415	560196949	/nfs/dbraw/zinc/19/69/49/560196949.db2.gz	WNBVGSNESTZACV-LBPRGKRZSA-N	0	0	404.419	1.200	10	10	in-vitro	HDCERN
C[C@@]1(C(=O)[O-])[NH2+][C@@H](c2ccccc2O)[C@H]2C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@@H]21	ZINC000020109854	558335338	/nfs/dbraw/zinc/33/53/38/558335338.db2.gz	HSXYIUUNZBZRFB-KSVNGYGVSA-N	0	0	411.370	1.594	10	10		HDCERN
O=C(NCc1ccc(N2CCOCC2)cc1)c1nnn2c1c(=O)[nH]c1cc(F)ccc12	ZINC000096397767	568746362	/nfs/dbraw/zinc/74/63/62/568746362.db2.gz	NNSVOYKICCXENV-UHFFFAOYSA-N	0	0	422.420	1.889	10	10		HDCERN
O=C(NCCCN1CCOCC1)C1=C2CCCN2c2ccc(F)cc2S1(=O)=O	ZINC000065239763	558674265	/nfs/dbraw/zinc/67/42/65/558674265.db2.gz	CJUWGNWMKFBUQL-UHFFFAOYSA-N	0	0	409.483	1.263	10	10		HDCERN
CCO[C@]1(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c2C(=O)[C@]1(O)CC(C)=O	ZINC000101409691	559146841	/nfs/dbraw/zinc/14/68/41/559146841.db2.gz	MKRMEFNBLYQLBI-WOJBJXKFSA-N	0	0	404.371	1.684	10	10		HDCERN
CC[C@@]1(O)C[C@H](O)c2c(O)c3c(cc2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O	ZINC000004654750	560199090	/nfs/dbraw/zinc/19/90/90/560199090.db2.gz	RACGRCLGVYXIAO-YOKWENHESA-N	0	0	412.394	1.708	10	10	in-vitro	HDCERN
C[C@]1(C(=O)[O-])[NH2+][C@@H](c2ccccc2O)[C@H]2C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@H]21	ZINC000004546995	557565620	/nfs/dbraw/zinc/56/56/20/557565620.db2.gz	HSXYIUUNZBZRFB-ULMVMLMRSA-N	0	0	411.370	1.594	10	10		HDCERN
[N-]=[N+]=NCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21	ZINC000096034843	559089859	/nfs/dbraw/zinc/08/98/59/559089859.db2.gz	OVEZMVONEJMGLZ-IPYPFGDCSA-N	0	0	400.505	1.172	10	10		HDCERN
CCO[C@@]1(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c2C(=O)[C@@]1(O)CC(C)=O	ZINC000101409687	559146835	/nfs/dbraw/zinc/14/68/35/559146835.db2.gz	MKRMEFNBLYQLBI-PMACEKPBSA-N	0	0	404.371	1.684	10	10		HDCERN
CC[C@@]1(O)CC(=O)c2c(O)c3c(cc2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O	ZINC000004654749	560199026	/nfs/dbraw/zinc/19/90/26/560199026.db2.gz	MHAXMIHGEZOCTQ-HTAPYJJXSA-N	0	0	410.378	1.857	10	10	in-vitro	HDCERN
C[C@@]1(C(=O)[O-])[NH2+][C@@H](c2ccccc2O)[C@H]2C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@H]21	ZINC000004546993	557565642	/nfs/dbraw/zinc/56/56/42/557565642.db2.gz	HSXYIUUNZBZRFB-ZKNHNOBHSA-N	0	0	411.370	1.594	10	10		HDCERN
[N-]=[N+]=NCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21	ZINC000096034845	559089826	/nfs/dbraw/zinc/08/98/26/559089826.db2.gz	OVEZMVONEJMGLZ-VNHYZAJKSA-N	0	0	400.505	1.172	10	10		HDCERN
CCO[C@]1(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c2C(=O)[C@@]1(O)CC(C)=O	ZINC000101409688	559146837	/nfs/dbraw/zinc/14/68/37/559146837.db2.gz	MKRMEFNBLYQLBI-VQTJNVASSA-N	0	0	404.371	1.684	10	10		HDCERN
CCO[C@@]1(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c2C(=O)[C@]1(O)CC(C)=O	ZINC000101409689	559146845	/nfs/dbraw/zinc/14/68/45/559146845.db2.gz	MKRMEFNBLYQLBI-UXHICEINSA-N	0	0	404.371	1.684	10	10		HDCERN