smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)[C@H]1C[C@@]1(C(C)=O)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O1	ZINC000005492960	552503249	/nfs/dbraw/zinc/50/32/49/552503249.db2.gz	WTLGJNFPMKPSNZ-GLNBHAPESA-N	0	3	523.538	2.229	40	10		KECBHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)[C@H]1C[C@@]1(C(C)=O)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@H](C)O1	ZINC000005492961	552503315	/nfs/dbraw/zinc/50/33/15/552503315.db2.gz	WTLGJNFPMKPSNZ-UINNEGRFSA-N	0	3	523.538	2.229	40	10		KECBHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)[C@H]1C[C@@]1(C(C)=O)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](C)O1	ZINC000005492962	552503294	/nfs/dbraw/zinc/50/32/94/552503294.db2.gz	WTLGJNFPMKPSNZ-BECHIYEOSA-N	0	3	523.538	2.229	40	10		KECBHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)[C@H]1C[C@@]1(C(C)=O)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@H](O)[C@H](C)O1	ZINC000005492963	552503308	/nfs/dbraw/zinc/50/33/08/552503308.db2.gz	WTLGJNFPMKPSNZ-MQYVTTTPSA-N	0	3	523.538	2.229	40	10		KECBHN
O=C(C[C@@H]1CCN2C[C@@H]1/C=C/COc1ccc(N3CCNCC3)cc1CNCC2=O)NC1CCCCC1	ZINC000100035135	554187978	/nfs/dbraw/zinc/18/79/78/554187978.db2.gz	IQWSIUMETIAZNG-SCBHQVJWSA-N	0	3	509.695	2.438	40	10		KECBHN
O=C(C[C@@H]1CCN2C[C@@H]1/C=C/COc1ccc(N3CCNCC3)cc1CNCC2=O)NCc1cccc(F)c1	ZINC000100035181	554187915	/nfs/dbraw/zinc/18/79/15/554187915.db2.gz	VBWBVINIEYAKEO-REPBSQRQSA-N	0	3	535.664	2.445	40	10		KECBHN
CN(CCc1ccccn1)C(=O)C[C@@H]1CCN2C[C@@H]1/C=C/COc1ccc(N3CCNCC3)cc1CNCC2=O	ZINC000100035183	554187937	/nfs/dbraw/zinc/18/79/37/554187937.db2.gz	QCYFQPQANAZBQU-AXJLXYLLSA-N	0	3	546.716	2.085	40	10		KECBHN
O=C(C[C@@H]1CCN2C[C@@H]1/C=C/COc1ccc(N3CCNCC3)cc1CNCC2=O)NCc1ccccc1	ZINC000106716214	571415488	/nfs/dbraw/zinc/41/54/88/571415488.db2.gz	PYVVSRSKDGDQGW-AYGVPYTISA-N	0	3	517.674	2.306	40	10		KECBHN
COc1ccc(N2CCN(Cc3c(O)c(=O)cc(CN4C[C@H]5C[C@@H](C4)Cn4c(=O)cccc45)n3C)CC2)cc1	ZINC000217566249	1066363043	/nfs/dbraw/zinc/36/30/43/1066363043.db2.gz	LEIKQKSMHODYDC-FCHUYYIVSA-N	0	3	531.657	2.203	40	10		KECBHN
COCC(=O)N1CCN(CC2(O)CCN(c3ccc(OC)cc3)CC2)C[C@@](O)(COc2ccc(C)c(C)c2)C1	ZINC000585281691	1066223081	/nfs/dbraw/zinc/22/30/81/1066223081.db2.gz	PEKWWESDQPYLGE-PMERELPUSA-N	0	3	541.689	2.244	40	10		KECBHN
COCC(=O)N1CCN(CC2(O)CCN(c3ccc(OC)cc3)CC2)C[C@](O)(COc2ccc(C)c(C)c2)C1	ZINC000585281692	1066222837	/nfs/dbraw/zinc/22/28/37/1066222837.db2.gz	PEKWWESDQPYLGE-SSEXGKCCSA-N	0	3	541.689	2.244	40	10		KECBHN
COc1ccc(N2CCC(O)(CN3CCN(C(C)=O)C[C@@](O)(COc4ccc(F)c(C)c4)C3)CC2)cc1	ZINC000585284539	1066224519	/nfs/dbraw/zinc/22/45/19/1066224519.db2.gz	XZYNXXIOLIPKHO-MUUNZHRXSA-N	0	3	515.626	2.448	40	10		KECBHN
COc1ccc(N2CCC(O)(CN3CCN(C(C)=O)C[C@](O)(COc4ccc(F)c(C)c4)C3)CC2)cc1	ZINC000585284541	1066223992	/nfs/dbraw/zinc/22/39/92/1066223992.db2.gz	XZYNXXIOLIPKHO-NDEPHWFRSA-N	0	3	515.626	2.448	40	10		KECBHN
O=C1NC2(CC[NH+](Cc3ccccc3[O-])CC2)CCOc2cc(C3CCOCC3)ccc2S(=O)(=O)N2C[C@H](O)C[C@@H]12	ZINC001548890204	1066435792	/nfs/dbraw/zinc/43/57/92/1066435792.db2.gz	NGWREWMQSICEBP-RPBOFIJWSA-N	0	3	585.723	2.344	40	10		KECBHN