smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CS(=O)(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O	ZINC000026579469	561804726	/nfs/dbraw/zinc/80/47/26/561804726.db2.gz	IGSPGKUFVFMXQE-LJWNLINESA-N	2	2	721.845	-1.170	1	30		KAEFLP
CS(=O)(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O	ZINC000026579469	561804725	/nfs/dbraw/zinc/80/47/25/561804725.db2.gz	IGSPGKUFVFMXQE-LJWNLINESA-N	2	2	721.845	-1.170	1	30		KAEFLP
CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O	ZINC000026824334	561821772	/nfs/dbraw/zinc/82/17/72/561821772.db2.gz	POSGXQYVXRDBTO-OBAATPRFSA-N	2	2	609.692	-1.806	1	30		KAEFLP
CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O	ZINC000026824334	561821769	/nfs/dbraw/zinc/82/17/69/561821769.db2.gz	POSGXQYVXRDBTO-OBAATPRFSA-N	2	2	609.692	-1.806	1	30		KAEFLP
CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O	ZINC000026838410	561825015	/nfs/dbraw/zinc/82/50/15/561825015.db2.gz	JNZPDTSWERXJKG-LJWNLINESA-N	2	2	686.778	-1.188	1	30		KAEFLP
CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O	ZINC000026838410	561825014	/nfs/dbraw/zinc/82/50/14/561825014.db2.gz	JNZPDTSWERXJKG-LJWNLINESA-N	2	2	686.778	-1.188	1	30		KAEFLP
CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O	ZINC000026838414	561825052	/nfs/dbraw/zinc/82/50/52/561825052.db2.gz	AWPSZBFASWADLU-LJWNLINESA-N	2	2	686.778	-1.188	1	30		KAEFLP
CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O	ZINC000026838414	561825051	/nfs/dbraw/zinc/82/50/51/561825051.db2.gz	AWPSZBFASWADLU-LJWNLINESA-N	2	2	686.778	-1.188	1	30		KAEFLP
CC[C@H](C)[C@H]([NH2+]C[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O	ZINC000027075691	561834237	/nfs/dbraw/zinc/83/42/37/561834237.db2.gz	NKKCROXIGIDKDR-VSDQCSMASA-N	3	2	579.703	-3.117	1	30		KAEFLP
CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](Cc1ccccc1)C(N)=O	ZINC000027636745	561874604	/nfs/dbraw/zinc/87/46/04/561874604.db2.gz	LIEAUBZBWVCSAC-XUJYPJAKSA-N	2	2	646.753	-1.064	1	30		KAEFLP
CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](Cc1ccccc1)C(N)=O	ZINC000027636745	561874602	/nfs/dbraw/zinc/87/46/02/561874602.db2.gz	LIEAUBZBWVCSAC-XUJYPJAKSA-N	2	2	646.753	-1.064	1	30		KAEFLP
CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](Cc1ccncc1)C(N)=O	ZINC000027647139	561875928	/nfs/dbraw/zinc/87/59/28/561875928.db2.gz	GVMPDJLBXVWWIQ-QYOOZWMWSA-N	2	2	647.741	-1.669	1	30		KAEFLP
CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](Cc1ccncc1)C(N)=O	ZINC000027647139	561875926	/nfs/dbraw/zinc/87/59/26/561875926.db2.gz	GVMPDJLBXVWWIQ-QYOOZWMWSA-N	2	2	647.741	-1.669	1	30		KAEFLP
CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccccc1)C(N)=O	ZINC000027648243	561876237	/nfs/dbraw/zinc/87/62/37/561876237.db2.gz	LIEAUBZBWVCSAC-FWEHEUNISA-N	2	2	646.753	-1.064	1	30		KAEFLP
CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccccc1)C(N)=O	ZINC000027648243	561876235	/nfs/dbraw/zinc/87/62/35/561876235.db2.gz	LIEAUBZBWVCSAC-FWEHEUNISA-N	2	2	646.753	-1.064	1	30		KAEFLP
CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](Cc1cccs1)C(N)=O	ZINC000027651510	561876641	/nfs/dbraw/zinc/87/66/41/561876641.db2.gz	GPEVQQNWXZZSBB-NDBXHCKUSA-N	2	2	652.782	-1.003	1	30		KAEFLP
CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](Cc1cccs1)C(N)=O	ZINC000027651510	561876639	/nfs/dbraw/zinc/87/66/39/561876639.db2.gz	GPEVQQNWXZZSBB-NDBXHCKUSA-N	2	2	652.782	-1.003	1	30		KAEFLP
COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)[C@@H](C)[NH3+])C(=O)O[C@@H]3C[C@H]1C(C)=C(OC(=O)[C@@H](C)[NH3+])C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O	ZINC000038153553	562067690	/nfs/dbraw/zinc/06/76/90/562067690.db2.gz	SAEVSOOCTARCJY-NXPZAQATSA-N	2	2	580.587	-1.770	1	30		KAEFLP
CC(C)C[C@@H](C=O)NC(=O)[C@H](Cc1[nH]cc[nH+]1)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1	ZINC000049709966	562671451	/nfs/dbraw/zinc/67/14/51/562671451.db2.gz	QNPQSPPSEIMSIG-LROMGURASA-N	2	2	688.783	-1.455	1	30		KAEFLP
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])C(C)C)[C@@H](C)O)C(=O)[O-]	ZINC000049776280	562679330	/nfs/dbraw/zinc/67/93/30/562679330.db2.gz	ZMFYLJJBBPJPBT-MAWUUKHOSA-N	2	2	624.744	-2.560	1	30		KAEFLP
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])C(C)C)[C@@H](C)O)C(=O)[O-]	ZINC000049776280	562679329	/nfs/dbraw/zinc/67/93/29/562679329.db2.gz	ZMFYLJJBBPJPBT-MAWUUKHOSA-N	2	2	624.744	-2.560	1	30		KAEFLP
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1[nH]cc[nH+]1)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000049776291	562679315	/nfs/dbraw/zinc/67/93/15/562679315.db2.gz	KMHPQCGAXNQZSY-YSXBZUGOSA-N	2	2	672.788	-1.974	1	30		KAEFLP
CC(C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-])[C@@H](C)O	ZINC000049938399	562695264	/nfs/dbraw/zinc/69/52/64/562695264.db2.gz	JNCPRGJTKGUMSI-UEHMALFGSA-N	2	2	658.761	-2.364	1	30		KAEFLP
CC(C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-])[C@@H](C)O	ZINC000049938399	562695263	/nfs/dbraw/zinc/69/52/63/562695263.db2.gz	JNCPRGJTKGUMSI-UEHMALFGSA-N	2	2	658.761	-2.364	1	30		KAEFLP
C[C@H]1NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC(=O)CCC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=[NH2+])NC1=O	ZINC000095539636	562755204	/nfs/dbraw/zinc/75/52/04/562755204.db2.gz	CNDGMOLQAWUMCP-CDQXLJITSA-N	2	2	777.888	-2.261	1	30		KAEFLP
C[C@H]1NC(=O)[C@H](Cc2c[nH+]c[nH]2)NC(=O)CCC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=[NH2+])NC1=O	ZINC000095539636	562755203	/nfs/dbraw/zinc/75/52/03/562755203.db2.gz	CNDGMOLQAWUMCP-CDQXLJITSA-N	2	2	777.888	-2.261	1	30		KAEFLP
CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C=O)CCCNC(N)=[NH2+]	ZINC000095542888	562756895	/nfs/dbraw/zinc/75/68/95/562756895.db2.gz	YFIGAXMKNSOTJL-XHGYJTEYSA-N	2	2	778.913	-3.436	1	30		KAEFLP
CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C=O)CCCNC(N)=[NH2+]	ZINC000095542888	562756894	/nfs/dbraw/zinc/75/68/94/562756894.db2.gz	YFIGAXMKNSOTJL-XHGYJTEYSA-N	2	2	778.913	-3.436	1	30		KAEFLP
CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)C[NH2+]C)C(C)C)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(N)=O	ZINC000095543521	562757310	/nfs/dbraw/zinc/75/73/10/562757310.db2.gz	RYADOBFGTAMGAN-BDECNRRISA-N	3	2	756.910	-2.215	1	30		KAEFLP
CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)C[NH2+]C)C(C)C)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(N)=O	ZINC000095543521	562757309	/nfs/dbraw/zinc/75/73/09/562757309.db2.gz	RYADOBFGTAMGAN-BDECNRRISA-N	3	2	756.910	-2.215	1	30		KAEFLP
CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O	ZINC000095610193	562784234	/nfs/dbraw/zinc/78/42/34/562784234.db2.gz	IOAXITMJGKDHRW-KRCBVYEFSA-N	2	2	742.842	-1.467	1	30		KAEFLP
CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O	ZINC000095610193	562784233	/nfs/dbraw/zinc/78/42/33/562784233.db2.gz	IOAXITMJGKDHRW-KRCBVYEFSA-N	2	2	742.842	-1.467	1	30		KAEFLP
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)[NH2+]CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])CO)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(N)=O)C(=O)[O-]	ZINC000095614764	562786851	/nfs/dbraw/zinc/78/68/51/562786851.db2.gz	XEIPCRKHBIUXOB-QCOJBMJGSA-N	2	2	762.910	-2.879	1	30		KAEFLP
NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)OC[C@H]1S[C@@H](CC=O)S[C@H]1COC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+]	ZINC000096888346	562796666	/nfs/dbraw/zinc/79/66/66/562796666.db2.gz	FQNKUOJINMVKMU-LXFSFDBISA-N	4	2	520.682	-1.614	1	30		KAEFLP
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(C)C)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(N)=O	ZINC000096902678	562797549	/nfs/dbraw/zinc/79/75/49/562797549.db2.gz	HQSIZEQOCDBGSY-GKUXVWPZSA-N	2	2	800.919	-2.633	1	30		KAEFLP
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(C)C)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(N)=O	ZINC000096902678	562797548	/nfs/dbraw/zinc/79/75/48/562797548.db2.gz	HQSIZEQOCDBGSY-GKUXVWPZSA-N	2	2	800.919	-2.633	1	30		KAEFLP
COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)[C@H](C)[NH3+])C(=O)O[C@@H]3C[C@H]1C(C)=C(OC(=O)[C@@H](C)[NH3+])C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O	ZINC000096903323	562797916	/nfs/dbraw/zinc/79/79/16/562797916.db2.gz	SAEVSOOCTARCJY-GXZBCZDXSA-N	2	2	580.587	-1.770	1	30		KAEFLP
COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)[C@@H](C)[NH3+])C(=O)O[C@@H]3C[C@H]1C(C)=C(OC(=O)[C@H](C)[NH3+])C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O	ZINC000096903324	562797920	/nfs/dbraw/zinc/79/79/20/562797920.db2.gz	SAEVSOOCTARCJY-QYSYONIYSA-N	2	2	580.587	-1.770	1	30		KAEFLP
COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)[C@H](C)[NH3+])C(=O)O[C@@H]3C[C@H]1C(C)=C(OC(=O)[C@H](C)[NH3+])C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O	ZINC000096903325	562797896	/nfs/dbraw/zinc/79/78/96/562797896.db2.gz	SAEVSOOCTARCJY-QHGVTCRASA-N	2	2	580.587	-1.770	1	30		KAEFLP
CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](C)C(N)=O	ZINC000096904135	562798109	/nfs/dbraw/zinc/79/81/09/562798109.db2.gz	QSPZOBJUSPJZKO-KQLYMOGASA-N	2	2	570.655	-2.287	1	30		KAEFLP
CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](C)C(N)=O	ZINC000096904135	562798108	/nfs/dbraw/zinc/79/81/08/562798108.db2.gz	QSPZOBJUSPJZKO-KQLYMOGASA-N	2	2	570.655	-2.287	1	30		KAEFLP
NC(=[NH2+])NC[C@H](O)C[C@](O)(C(=O)[O-])[C@@H]1O[C@@H](N2C=C(CO)C(=[NH2+])N[C@@H]2O)C=C[C@@H]1NC(=O)[C@@H]([NH3+])CO	ZINC000211482221	562877097	/nfs/dbraw/zinc/87/70/97/562877097.db2.gz	AEVNGQKCBVULBP-YCMUTXHNSA-N	2	2	516.512	-6.263	1	30		KAEFLP
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCCC[NH3+])nn3)CC2)nc(N2CCN(C(=O)Cn3cc(C[C@H](C)O)nn3)CC2)[nH+]1	ZINC000008690244	561707693	/nfs/dbraw/zinc/70/76/93/561707693.db2.gz	QXYITMZUGPVRBB-NDEPHWFRSA-N	2	2	781.924	-1.948	3	30		KAEFLP
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(C[C@H](C)O)nn3)CC2)nc(N2CCN(C(=O)Cn3cc(CCCC[NH3+])nn3)CC2)[nH+]1	ZINC000008690244	561707691	/nfs/dbraw/zinc/70/76/91/561707691.db2.gz	QXYITMZUGPVRBB-NDEPHWFRSA-N	2	2	781.924	-1.948	3	30		KAEFLP
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCCC[NH3+])nn3)CC2)nc(N2CCN(C(=O)Cn3cc(C[C@@H](C)O)nn3)CC2)[nH+]1	ZINC000008690245	561707743	/nfs/dbraw/zinc/70/77/43/561707743.db2.gz	QXYITMZUGPVRBB-MUUNZHRXSA-N	2	2	781.924	-1.948	3	30		KAEFLP
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(C[C@@H](C)O)nn3)CC2)nc(N2CCN(C(=O)Cn3cc(CCCC[NH3+])nn3)CC2)[nH+]1	ZINC000008690245	561707741	/nfs/dbraw/zinc/70/77/41/561707741.db2.gz	QXYITMZUGPVRBB-MUUNZHRXSA-N	2	2	781.924	-1.948	3	30		KAEFLP
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)O)n3cc(CCCC[NH3+])nn3)CC2)nc(N2CCOCC2)[nH+]1	ZINC000008690249	561707710	/nfs/dbraw/zinc/70/77/10/561707710.db2.gz	HGPQUSDWKBKCLQ-RSXGOPAZSA-N	2	2	659.793	-1.053	3	30		KAEFLP
C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)O)n3cc(CCCC[NH3+])nn3)CC2)[nH+]1	ZINC000008690249	561707709	/nfs/dbraw/zinc/70/77/09/561707709.db2.gz	HGPQUSDWKBKCLQ-RSXGOPAZSA-N	2	2	659.793	-1.053	3	30		KAEFLP
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)O)n3cc(CCCC[NH3+])nn3)CC2)[nH+]1	ZINC000008690251	561707753	/nfs/dbraw/zinc/70/77/53/561707753.db2.gz	XBTPOTZMGJAVGD-NSJVFKKDSA-N	2	2	811.950	-2.415	3	30		KAEFLP
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)O)n3cc(CCCC[NH3+])nn3)CC2)nc(N2CCN(C(=O)Cn3cc(CCO)nn3)CC2)[nH+]1	ZINC000008690251	561707751	/nfs/dbraw/zinc/70/77/51/561707751.db2.gz	XBTPOTZMGJAVGD-NSJVFKKDSA-N	2	2	811.950	-2.415	3	30		KAEFLP
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCCNC(N)=[NH2+])nn3)CC2)nc(N2CCOCC2)[nH+]1	ZINC000008690252	561707701	/nfs/dbraw/zinc/70/77/01/561707701.db2.gz	NMIUOIPSLPWFEO-UHFFFAOYSA-N	2	2	643.754	-2.051	3	30		KAEFLP
C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)Cn3cc(CCCNC(N)=[NH2+])nn3)CC2)[nH+]1	ZINC000008690252	561707699	/nfs/dbraw/zinc/70/76/99/561707699.db2.gz	NMIUOIPSLPWFEO-UHFFFAOYSA-N	2	2	643.754	-2.051	3	30		KAEFLP
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCCC[NH3+])nn3)CC2)[nH+]c(N2CCN(C(=O)Cn3cc(CCCC[NH3+])nn3)CC2)n1	ZINC000008690253	561707766	/nfs/dbraw/zinc/70/77/66/561707766.db2.gz	GXXJADSQEHXUBV-UHFFFAOYSA-N	3	2	794.967	-1.590	3	30		KAEFLP
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCCC[NH3+])nn3)CC2)nc(N2CCN(C(=O)[C@H](C(C)C)n3cc(CCO)nn3)CC2)[nH+]1	ZINC000008690254	561707853	/nfs/dbraw/zinc/70/78/53/561707853.db2.gz	QEWOSCJPTNSVLI-XIFFEERXSA-N	2	2	809.978	-1.140	3	30		KAEFLP
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](C(C)C)n3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)Cn3cc(CCCC[NH3+])nn3)CC2)[nH+]1	ZINC000008690254	561707852	/nfs/dbraw/zinc/70/78/52/561707852.db2.gz	QEWOSCJPTNSVLI-XIFFEERXSA-N	2	2	809.978	-1.140	3	30		KAEFLP
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(C[C@H](C)O)nn3)CC2)nc(N2CCN(C(=O)[C@H](C)n3cc(CCCNC(N)=[NH2+])nn3)CC2)[nH+]1	ZINC000008829339	561708447	/nfs/dbraw/zinc/70/84/47/561708447.db2.gz	HZLLZVJOTHSBEH-NSOVKSMOSA-N	2	2	823.965	-2.463	3	30		KAEFLP
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](C)n3cc(CCCNC(N)=[NH2+])nn3)CC2)nc(N2CCN(C(=O)Cn3cc(C[C@H](C)O)nn3)CC2)[nH+]1	ZINC000008829339	561708446	/nfs/dbraw/zinc/70/84/46/561708446.db2.gz	HZLLZVJOTHSBEH-NSOVKSMOSA-N	2	2	823.965	-2.463	3	30		KAEFLP
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(C[C@@H](C)O)nn3)CC2)nc(N2CCN(C(=O)[C@H](C)n3cc(CCCNC(N)=[NH2+])nn3)CC2)[nH+]1	ZINC000008829340	561708450	/nfs/dbraw/zinc/70/84/50/561708450.db2.gz	HZLLZVJOTHSBEH-IZLXSDGUSA-N	2	2	823.965	-2.463	3	30		KAEFLP
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](C)n3cc(CCCNC(N)=[NH2+])nn3)CC2)nc(N2CCN(C(=O)Cn3cc(C[C@@H](C)O)nn3)CC2)[nH+]1	ZINC000008829340	561708449	/nfs/dbraw/zinc/70/84/49/561708449.db2.gz	HZLLZVJOTHSBEH-IZLXSDGUSA-N	2	2	823.965	-2.463	3	30		KAEFLP
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](C)n3cc(CCCNC(N)=[NH2+])nn3)CC2)nc(N2CCOCC2)[nH+]1	ZINC000008829345	561708458	/nfs/dbraw/zinc/70/84/58/561708458.db2.gz	KYFMUIHQRSLYGG-QHCPKHFHSA-N	2	2	657.781	-1.490	3	30		KAEFLP
C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](C)n3cc(CCCNC(N)=[NH2+])nn3)CC2)[nH+]1	ZINC000008829345	561708456	/nfs/dbraw/zinc/70/84/56/561708456.db2.gz	KYFMUIHQRSLYGG-QHCPKHFHSA-N	2	2	657.781	-1.490	3	30		KAEFLP
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCC[NH3+])n3cc(C[NH3+])nn3)CC2)nc(N2CCOCC2)[nH+]1	ZINC000066139134	562713426	/nfs/dbraw/zinc/71/34/26/562713426.db2.gz	JMLCXIRWSRSKAW-VWLOTQADSA-N	3	2	644.782	-1.128	3	30		KAEFLP
C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](CCCC[NH3+])n3cc(C[NH3+])nn3)CC2)[nH+]1	ZINC000066139134	562713425	/nfs/dbraw/zinc/71/34/25/562713425.db2.gz	JMLCXIRWSRSKAW-VWLOTQADSA-N	3	2	644.782	-1.128	3	30		KAEFLP
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCC[NH3+])n3cc([C@@H]([NH3+])CO)nn3)CC2)nc(N2CCOCC2)[nH+]1	ZINC000072115348	562722991	/nfs/dbraw/zinc/72/29/91/562722991.db2.gz	GGPPWYUEZRGSKX-AHWVRZQESA-N	3	2	674.808	-1.594	3	30		KAEFLP
C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](CCCC[NH3+])n3cc([C@@H]([NH3+])CO)nn3)CC2)[nH+]1	ZINC000072115348	562722990	/nfs/dbraw/zinc/72/29/90/562722990.db2.gz	GGPPWYUEZRGSKX-AHWVRZQESA-N	3	2	674.808	-1.594	3	30		KAEFLP
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CO)n3cc([C@@H]([NH3+])C(C)C)nn3)CC2)nc(N2CCOCC2)[nH+]1	ZINC000072126830	562725486	/nfs/dbraw/zinc/72/54/86/562725486.db2.gz	OKRHKIHGYDKVMN-DQEYMECFSA-N	2	2	645.766	-1.067	3	30		KAEFLP
C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](CO)n3cc([C@@H]([NH3+])C(C)C)nn3)CC2)[nH+]1	ZINC000072126830	562725485	/nfs/dbraw/zinc/72/54/85/562725485.db2.gz	OKRHKIHGYDKVMN-DQEYMECFSA-N	2	2	645.766	-1.067	3	30		KAEFLP
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CC(N)=O)n3cc([C@@H]([NH3+])C(C)C)nn3)CC2)nc(N2CCOCC2)[nH+]1	ZINC000072131665	562726742	/nfs/dbraw/zinc/72/67/42/562726742.db2.gz	LJJGPEYQODKRTR-AHWVRZQESA-N	2	2	672.792	-1.184	3	30		KAEFLP
C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](CC(N)=O)n3cc([C@@H]([NH3+])C(C)C)nn3)CC2)[nH+]1	ZINC000072131665	562726741	/nfs/dbraw/zinc/72/67/41/562726741.db2.gz	LJJGPEYQODKRTR-AHWVRZQESA-N	2	2	672.792	-1.184	3	30		KAEFLP
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(C[C@H](C)O)nn3)CC2)nc(N2CCN(C(=O)Cn3cc(CCCNC(N)=[NH2+])nn3)CC2)[nH+]1	ZINC000095536746	562754085	/nfs/dbraw/zinc/75/40/85/562754085.db2.gz	OYRCIJPNJRSUHB-MHZLTWQESA-N	2	2	809.938	-3.024	3	30		KAEFLP
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCCNC(N)=[NH2+])nn3)CC2)nc(N2CCN(C(=O)Cn3cc(C[C@H](C)O)nn3)CC2)[nH+]1	ZINC000095536746	562754084	/nfs/dbraw/zinc/75/40/84/562754084.db2.gz	OYRCIJPNJRSUHB-MHZLTWQESA-N	2	2	809.938	-3.024	3	30		KAEFLP
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(C[C@@H](C)O)nn3)CC2)nc(N2CCN(C(=O)Cn3cc(CCCNC(N)=[NH2+])nn3)CC2)[nH+]1	ZINC000095536747	562754123	/nfs/dbraw/zinc/75/41/23/562754123.db2.gz	OYRCIJPNJRSUHB-HHHXNRCGSA-N	2	2	809.938	-3.024	3	30		KAEFLP
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCCNC(N)=[NH2+])nn3)CC2)nc(N2CCN(C(=O)Cn3cc(C[C@@H](C)O)nn3)CC2)[nH+]1	ZINC000095536747	562754122	/nfs/dbraw/zinc/75/41/22/562754122.db2.gz	OYRCIJPNJRSUHB-HHHXNRCGSA-N	2	2	809.938	-3.024	3	30		KAEFLP
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCCC[NH3+])nn3)CC2)nc(N2CCN(C(=O)Cn3cc(CCCNC(N)=[NH2+])nn3)CC2)[nH+]1	ZINC000095544555	562757674	/nfs/dbraw/zinc/75/76/74/562757674.db2.gz	YJJZEOIZNKDNPF-UHFFFAOYSA-N	3	2	822.981	-2.666	3	30		KAEFLP
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCCNC(N)=[NH2+])nn3)CC2)nc(N2CCN(C(=O)Cn3cc(CCCC[NH3+])nn3)CC2)[nH+]1	ZINC000095544555	562757673	/nfs/dbraw/zinc/75/76/73/562757673.db2.gz	YJJZEOIZNKDNPF-UHFFFAOYSA-N	3	2	822.981	-2.666	3	30		KAEFLP
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCC[NH3+])n3cc(C[C@H](C)O)nn3)CC2)[nH+]1	ZINC000095548137	562759140	/nfs/dbraw/zinc/75/91/40/562759140.db2.gz	ZARUBNKNOBPBMO-NYDCQLBNSA-N	2	2	825.977	-2.025	3	30		KAEFLP
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCC[NH3+])n3cc(C[C@H](C)O)nn3)CC2)nc(N2CCN(C(=O)Cn3cc(CCO)nn3)CC2)[nH+]1	ZINC000095548137	562759139	/nfs/dbraw/zinc/75/91/39/562759139.db2.gz	ZARUBNKNOBPBMO-NYDCQLBNSA-N	2	2	825.977	-2.025	3	30		KAEFLP
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCC[NH3+])n3cc(C[C@@H](C)O)nn3)CC2)[nH+]1	ZINC000095548138	562759130	/nfs/dbraw/zinc/75/91/30/562759130.db2.gz	ZARUBNKNOBPBMO-PPTMTGTBSA-N	2	2	825.977	-2.025	3	30		KAEFLP
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCC[NH3+])n3cc(C[C@@H](C)O)nn3)CC2)nc(N2CCN(C(=O)Cn3cc(CCO)nn3)CC2)[nH+]1	ZINC000095548138	562759129	/nfs/dbraw/zinc/75/91/29/562759129.db2.gz	ZARUBNKNOBPBMO-PPTMTGTBSA-N	2	2	825.977	-2.025	3	30		KAEFLP
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)Cn3cc(CCCNC(N)=[NH2+])nn3)CC2)[nH+]1	ZINC000095548608	562759327	/nfs/dbraw/zinc/75/93/27/562759327.db2.gz	JZQFNDOOYUISTD-UHFFFAOYSA-N	2	2	795.911	-3.412	3	30		KAEFLP
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(CCCNC(N)=[NH2+])nn3)CC2)nc(N2CCN(C(=O)Cn3cc(CCO)nn3)CC2)[nH+]1	ZINC000095548608	562759326	/nfs/dbraw/zinc/75/93/26/562759326.db2.gz	JZQFNDOOYUISTD-UHFFFAOYSA-N	2	2	795.911	-3.412	3	30		KAEFLP
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(C[C@@H](C)O)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)O)n3cc(CCCC[NH3+])nn3)CC2)[nH+]1	ZINC000095548974	562759662	/nfs/dbraw/zinc/75/96/62/562759662.db2.gz	UPPKPMRJPWKORV-JBKHTMJZSA-N	2	2	825.977	-2.026	3	30		KAEFLP
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)O)n3cc(CCCC[NH3+])nn3)CC2)nc(N2CCN(C(=O)Cn3cc(C[C@@H](C)O)nn3)CC2)[nH+]1	ZINC000095548974	562759661	/nfs/dbraw/zinc/75/96/61/562759661.db2.gz	UPPKPMRJPWKORV-JBKHTMJZSA-N	2	2	825.977	-2.026	3	30		KAEFLP
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)Cn3cc(C[C@H](C)O)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)O)n3cc(CCCC[NH3+])nn3)CC2)[nH+]1	ZINC000095548975	562759673	/nfs/dbraw/zinc/75/96/73/562759673.db2.gz	UPPKPMRJPWKORV-FBXLTAPESA-N	2	2	825.977	-2.026	3	30		KAEFLP
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)O)n3cc(CCCC[NH3+])nn3)CC2)nc(N2CCN(C(=O)Cn3cc(C[C@H](C)O)nn3)CC2)[nH+]1	ZINC000095548975	562759672	/nfs/dbraw/zinc/75/96/72/562759672.db2.gz	UPPKPMRJPWKORV-FBXLTAPESA-N	2	2	825.977	-2.026	3	30		KAEFLP