smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#CCCn1c(=O)cnc2cnc(N3CCNCC3)nc21	ZINC000004238431	134647363	/nfs/dbraw/zinc/64/73/63/134647363.db2.gz	BFJZBGQUIPLOGF-UHFFFAOYSA-N	0	3	285.311	-0.490	1	30		CBEFHN
CC[C@@H](C)C(NC(=O)[C@H](N)CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000100385932	574417322	/nfs/dbraw/zinc/41/73/22/574417322.db2.gz	VYCIVOMGDDFUSX-HTQZYQBOSA-N	0	3	287.364	-0.185	1	30	endogenous,in-vitro	CBEFHN
CC[C@H](C)[C@H](N)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000100386974	574417750	/nfs/dbraw/zinc/41/77/50/574417750.db2.gz	RGSNZCDTMPKBOP-CBAPKCEASA-N	0	3	287.364	-0.185	1	30	endogenous,in-vitro	CBEFHN
CC(C)C(NC(=O)[C@H](N)CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000100385996	574417398	/nfs/dbraw/zinc/41/73/98/574417398.db2.gz	NSYXUSUVQLLWEB-SSDOTTSWSA-N	0	3	273.337	-0.575	1	30	endogenous,in-vitro	CBEFHN
CC(C)C[C@@H](N)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000069487278	574416013	/nfs/dbraw/zinc/41/60/13/574416013.db2.gz	DGFNZZLVHBDYPA-MRVPVSSYSA-N	0	3	287.364	-0.185	1	30	endogenous,in-vitro	CBEFHN
CC[C@@H](C)C(NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000100385940	571803836	/nfs/dbraw/zinc/80/38/36/571803836.db2.gz	VYCIVOMGDDFUSX-SFYZADRCSA-N	0	3	287.364	-0.185	1	30	endogenous,in-vitro	CBEFHN
CC(C)C(NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000100385998	571804143	/nfs/dbraw/zinc/80/41/43/571804143.db2.gz	NSYXUSUVQLLWEB-ZETCQYMHSA-N	0	3	273.337	-0.575	1	30	endogenous,in-vitro	CBEFHN
O=C(CCC(=O)c1cccc2[n+]1CC(=O)CC2)N[O-]	ZINC000055685112	526387936	/nfs/dbraw/zinc/38/79/36/526387936.db2.gz	DHFXOQXADTWRGT-UHFFFAOYSA-N	0	3	262.265	-0.032	1	30		CBEFHN
O=C(CCS(=O)(=O)c1cccc2[n+]1CC(=O)CC2)N[O-]	ZINC000055843810	526538623	/nfs/dbraw/zinc/53/86/23/526538623.db2.gz	KAGGQEOHSJHGCG-UHFFFAOYSA-N	0	3	298.320	-0.832	1	30		CBEFHN
CC(C)C[C@H](N)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000069487281	574416040	/nfs/dbraw/zinc/41/60/40/574416040.db2.gz	DGFNZZLVHBDYPA-QMMMGPOBSA-N	0	3	287.364	-0.185	1	30	endogenous,in-vitro	CBEFHN
CC[C@@]1(C)N=c2c(ncn2N=C(C)C)=C(C(N)=O)N1	ZINC000006002533	170167262	/nfs/dbraw/zinc/16/72/62/170167262.db2.gz	VXMVXYLIORANTN-GFCCVEGCSA-N	0	3	262.317	-0.931	1	30		CBEFHN
CC[C@]1(C)N=C(C(N)=O)c2ncn(N=C(C)C)c2N1	ZINC000006002533	170167265	/nfs/dbraw/zinc/16/72/65/170167265.db2.gz	VXMVXYLIORANTN-GFCCVEGCSA-N	0	3	262.317	-0.931	1	30		CBEFHN
CC(C)[C@H](N)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000100388771	571810979	/nfs/dbraw/zinc/81/09/79/571810979.db2.gz	VGEARZCRJTXFKO-QMMMGPOBSA-N	0	3	273.337	-0.575	1	30	endogenous,in-vitro	CBEFHN
CNC1CN(c2nc(N)nc3cc(C#N)cnc32)C1	ZINC000096906177	185127833	/nfs/dbraw/zinc/12/78/33/185127833.db2.gz	FKEZNZQUWVVTHQ-UHFFFAOYSA-N	0	3	255.285	-0.113	1	30		CBEFHN
CC[C@H](C)C(NC(=O)[C@H](N)CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000100385936	571803798	/nfs/dbraw/zinc/80/37/98/571803798.db2.gz	VYCIVOMGDDFUSX-JGVFFNPUSA-N	0	3	287.364	-0.185	1	30	endogenous,in-vitro	CBEFHN
CC(C)CC(NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000100385946	574417320	/nfs/dbraw/zinc/41/73/20/574417320.db2.gz	ZQVMAVGOZQKHDC-QMMMGPOBSA-N	0	3	287.364	-0.185	1	30	endogenous,in-vitro	CBEFHN
CC[C@H](C)[C@H](N)C(=O)N1CS(=O)(=O)C[C@H]1C#N	ZINC000026661894	581094264	/nfs/dbraw/zinc/09/42/64/581094264.db2.gz	NVFXPOLAOQFLQA-YIZRAAEISA-N	0	3	259.331	-0.534	1	30		CBEFHN
N[C@@H](C(=O)NO)C(=O)N[C@H]1CCN(Cc2ccccc2)C1	ZINC000035275987	172096937	/nfs/dbraw/zinc/09/69/37/172096937.db2.gz	RQVXYNCCMRFRRA-NWDGAFQWSA-N	0	3	292.339	-0.790	1	30		CBEFHN
CC(C)[C@@H](N)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000100388768	574418370	/nfs/dbraw/zinc/41/83/70/574418370.db2.gz	VGEARZCRJTXFKO-MRVPVSSYSA-N	0	3	273.337	-0.575	1	30	endogenous,in-vitro	CBEFHN
CC[C@@H](C)[C@@H](N)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000100386967	574417735	/nfs/dbraw/zinc/41/77/35/574417735.db2.gz	RGSNZCDTMPKBOP-VXNVDRBHSA-N	0	3	287.364	-0.185	1	30	endogenous,in-vitro	CBEFHN
N[C@H](C(=O)NO)C(=O)N[C@H]1CCN(Cc2ccccc2)C1	ZINC000035275984	172096447	/nfs/dbraw/zinc/09/64/47/172096447.db2.gz	RQVXYNCCMRFRRA-RYUDHWBXSA-N	0	3	292.339	-0.790	1	30		CBEFHN
NC(=[NH2+])NCCC[C@H](N)C(=O)N1CCCC1C(=O)[O-]	ZINC000069486354	574415674	/nfs/dbraw/zinc/41/56/74/574415674.db2.gz	NIIGCGAPJZCUPO-ZETCQYMHSA-N	0	3	271.321	-0.725	1	30	endogenous,in-vitro	CBEFHN
N#Cc1ccc(SC[C@@H]2N[C@H](CO)[C@@H](O)[C@@H]2O)cc1	ZINC000006535255	170211346	/nfs/dbraw/zinc/21/13/46/170211346.db2.gz	JXBZKHLXEPNFQZ-YVECIDJPSA-N	0	3	280.349	-0.295	1	30		CBEFHN
NC(=[NH2+])NCCC[C@@H](N)C(=O)N1CCCC1C(=O)[O-]	ZINC000069486353	574415690	/nfs/dbraw/zinc/41/56/90/574415690.db2.gz	NIIGCGAPJZCUPO-SSDOTTSWSA-N	0	3	271.321	-0.725	1	30	endogenous,in-vitro	CBEFHN
CC[C@H](C)[C@@H](N)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000100386969	574417742	/nfs/dbraw/zinc/41/77/42/574417742.db2.gz	RGSNZCDTMPKBOP-IONNQARKSA-N	0	3	287.364	-0.185	1	30	endogenous,in-vitro	CBEFHN
CC[C@@H](C)[C@H](N)C(=O)N1CS(=O)(=O)C[C@H]1C#N	ZINC000026661889	171495458	/nfs/dbraw/zinc/49/54/58/171495458.db2.gz	NVFXPOLAOQFLQA-HLTSFMKQSA-N	0	3	259.331	-0.534	1	30		CBEFHN
CC[C@]1(C)N=c2c(ncn2N=C(C)C)=C(C(N)=O)N1	ZINC000006003194	170167282	/nfs/dbraw/zinc/16/72/82/170167282.db2.gz	VXMVXYLIORANTN-LBPRGKRZSA-N	0	3	262.317	-0.931	1	30		CBEFHN
CC[C@@]1(C)N=C(C(N)=O)c2ncn(N=C(C)C)c2N1	ZINC000006003194	170167284	/nfs/dbraw/zinc/16/72/84/170167284.db2.gz	VXMVXYLIORANTN-LBPRGKRZSA-N	0	3	262.317	-0.931	1	30		CBEFHN
CC[C@@H](C)[C@H](N)C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000100386972	571806158	/nfs/dbraw/zinc/80/61/58/571806158.db2.gz	RGSNZCDTMPKBOP-APPZFPTMSA-N	0	3	287.364	-0.185	1	30	endogenous,in-vitro	CBEFHN
CC(C)CC(NC(=O)[C@H](N)CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000100385944	574417324	/nfs/dbraw/zinc/41/73/24/574417324.db2.gz	ZQVMAVGOZQKHDC-MRVPVSSYSA-N	0	3	287.364	-0.185	1	30	endogenous,in-vitro	CBEFHN
CC[C@H](C)C(NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000100385942	574417356	/nfs/dbraw/zinc/41/73/56/574417356.db2.gz	VYCIVOMGDDFUSX-YUMQZZPRSA-N	0	3	287.364	-0.185	1	30	endogenous,in-vitro	CBEFHN