smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@H](NC(=O)CCC(=O)[O-])C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000071788474	553639181	/nfs/dbraw/zinc/63/91/81/553639181.db2.gz	YZDFMSJNAHKTFX-LNMJFAINSA-N	-2	0	606.589	-0.252	40	5		KBBBRL
C[C@H](NC(=O)CCC(=O)[O-])C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000071788486	553639479	/nfs/dbraw/zinc/63/94/79/553639479.db2.gz	MBLUIJQGADPFTG-USJZOSNVSA-N	-2	0	592.562	-0.642	40	5		KBBBRL
Nc1ccccc1C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc([O-])c([N+](=O)[O-])c1)C(=O)[O-]	ZINC000071788513	553639510	/nfs/dbraw/zinc/63/95/10/553639510.db2.gz	RQLMBNGGUMATLG-BZSNNMDCSA-N	-2	0	529.506	-0.224	40	5		KBBBRL
CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C)C)C(C)C	ZINC000150341027	571458076	/nfs/dbraw/zinc/45/80/76/571458076.db2.gz	SIOKOOKURWWOID-PZQVQNRFSA-N	-2	0	679.684	-0.742	40	5		KBBBRL
CC(=O)N[C@H](C(=O)N[C@H](CC(=O)[O-])C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C)C)C(C)C	ZINC000150357338	571463362	/nfs/dbraw/zinc/46/33/62/571463362.db2.gz	SIOKOOKURWWOID-QOHCQFLQSA-N	-2	0	679.684	-0.742	40	5		KBBBRL
CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)N[C@H](CC(=O)[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O	ZINC000255971527	572304334	/nfs/dbraw/zinc/30/43/34/572304334.db2.gz	FHURKTIGZAIQGR-DAQMOFNLSA-N	-2	0	638.631	-0.741	40	5		KBBBRL
CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)N[C@H](CC(=O)[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O	ZINC000255971528	572304378	/nfs/dbraw/zinc/30/43/78/572304378.db2.gz	FHURKTIGZAIQGR-HAAQBONASA-N	-2	0	638.631	-0.741	40	5		KBBBRL
CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O	ZINC000255971529	572304349	/nfs/dbraw/zinc/30/43/49/572304349.db2.gz	FHURKTIGZAIQGR-WNGVPNCMSA-N	-2	0	638.631	-0.741	40	5		KBBBRL
CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C)O	ZINC000255971530	572304361	/nfs/dbraw/zinc/30/43/61/572304361.db2.gz	FHURKTIGZAIQGR-YSHVLBOTSA-N	-2	0	638.631	-0.741	40	5		KBBBRL
CC(=O)N[C@H](C(=O)N[C@H](CC(=O)[O-])C(=O)N[C@H](C(=O)N[C@H](C)C(=O)N[C@H](CC(=O)[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C)C)C(C)C	ZINC000256001451	572304931	/nfs/dbraw/zinc/30/49/31/572304931.db2.gz	SIOKOOKURWWOID-LMFXRGQRSA-N	-2	0	679.684	-0.742	40	5		KBBBRL
CC(=O)N[C@H](C(=O)N[C@H](CC(=O)[O-])C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](CC(=O)[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C)C)C(C)C	ZINC000256001452	572304934	/nfs/dbraw/zinc/30/49/34/572304934.db2.gz	SIOKOOKURWWOID-QPBGZMIASA-N	-2	0	679.684	-0.742	40	5		KBBBRL
CC(=O)N[C@H](C(=O)N[C@H](CC(=O)[O-])C(=O)N[C@H](C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C)C)C(C)C	ZINC000256001453	572304926	/nfs/dbraw/zinc/30/49/26/572304926.db2.gz	SIOKOOKURWWOID-YJHQQXRQSA-N	-2	0	679.684	-0.742	40	5		KBBBRL
Nc1ccccc1C(=O)N[C@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc([O-])c([N+](=O)[O-])c1)C(=O)[O-]	ZINC000642887476	1066211910	/nfs/dbraw/zinc/21/19/10/1066211910.db2.gz	RQLMBNGGUMATLG-KSZLIROESA-N	-2	0	529.506	-0.224	40	5		KBBBRL
Nc1ccccc1C(=O)N[C@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccc([O-])c([N+](=O)[O-])c1)C(=O)[O-]	ZINC000642887477	1066211789	/nfs/dbraw/zinc/21/17/89/1066211789.db2.gz	RQLMBNGGUMATLG-KURKYZTESA-N	-2	0	529.506	-0.224	40	5		KBBBRL
Nc1ccccc1C(=O)N[C@H](CO)C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1ccc([O-])c([N+](=O)[O-])c1)C(=O)[O-]	ZINC000642887478	1066211862	/nfs/dbraw/zinc/21/18/62/1066211862.db2.gz	RQLMBNGGUMATLG-KZNAEPCWSA-N	-2	0	529.506	-0.224	40	5		KBBBRL
Nc1ccccc1C(=O)N[C@H](CO)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccc([O-])c([N+](=O)[O-])c1)C(=O)[O-]	ZINC000642887479	1066211719	/nfs/dbraw/zinc/21/17/19/1066211719.db2.gz	RQLMBNGGUMATLG-RCCFBDPRSA-N	-2	0	529.506	-0.224	40	5		KBBBRL
CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CC(=O)[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC001529012651	1066233682	/nfs/dbraw/zinc/23/36/82/1066233682.db2.gz	SHOGFKLEAOHMOJ-BXXSPATCSA-N	-2	0	674.668	-0.156	40	5		KBBBRL
CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC001529012652	1066233842	/nfs/dbraw/zinc/23/38/42/1066233842.db2.gz	SHOGFKLEAOHMOJ-ODAXIHTASA-N	-2	0	674.668	-0.156	40	5		KBBBRL
CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@H](Cc1c[nH]cn1)C(=O)N[C@H](CC(=O)[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC001529012653	1066233561	/nfs/dbraw/zinc/23/35/61/1066233561.db2.gz	SHOGFKLEAOHMOJ-SSGKUCQKSA-N	-2	0	674.668	-0.156	40	5		KBBBRL
Cc1cc2n(C[C@H](O)[C@H](O)[C@H](O)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@@H]3O[C@H](n4cnc5c4ncnc5N)[C@@H](O)[C@@H]3O)c3[nH]c(=O)[nH]c(=O)c3nc-2c(=S)c1C	ZINC001560406130	1066234848	/nfs/dbraw/zinc/23/48/48/1066234848.db2.gz	ZPSYGSQNTFULQY-JVUNKVEOSA-N	-3	0	817.624	-0.937	40	5		KBBBRL
Cc1cc2n(C[C@H](O)[C@H](O)[C@H](O)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@@H]3O[C@H](n4cnc5c4ncnc5N)[C@H](O)[C@@H]3O)c3[nH]c(=O)[nH]c(=O)c3nc-2c(=S)c1C	ZINC001560406131	1066234880	/nfs/dbraw/zinc/23/48/80/1066234880.db2.gz	ZPSYGSQNTFULQY-KBKIWECMSA-N	-3	0	817.624	-0.937	40	5		KBBBRL
Cc1cc2n(C[C@H](O)[C@H](O)[C@H](O)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@@H]3O[C@H](n4cnc5c4ncnc5N)[C@@H](O)[C@H]3O)c3[nH]c(=O)[nH]c(=O)c3nc-2c(=S)c1C	ZINC001560406132	1066234942	/nfs/dbraw/zinc/23/49/42/1066234942.db2.gz	ZPSYGSQNTFULQY-PIMTUGGGSA-N	-3	0	817.624	-0.937	40	5		KBBBRL
Cc1cc2n(C[C@H](O)[C@H](O)[C@H](O)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@@H]3O[C@H](n4cnc5c4ncnc5N)[C@H](O)[C@H]3O)c3[nH]c(=O)[nH]c(=O)c3nc-2c(=S)c1C	ZINC001560406133	1066235326	/nfs/dbraw/zinc/23/53/26/1066235326.db2.gz	ZPSYGSQNTFULQY-YLYFSOJYSA-N	-2	0	817.624	-0.937	40	5		KBBBRL