smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CC(=O)[O-]	ZINC000013445493	562964105	/nfs/dbraw/zinc/96/41/05/562964105.db2.gz	JFFGRTYAQZRQMF-RWBKLUSOSA-N	-2	0	498.533	-0.964	1	30		JBEFRL
O=C[C@H](CC(=O)[O-])NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)[O-])c2)nc1	ZINC000013491971	562969657	/nfs/dbraw/zinc/96/96/57/562969657.db2.gz	BZEURKGKCWHMON-LBPRGKRZSA-N	-2	0	451.413	-0.264	1	30		JBEFRL
O=C[C@H](CC(=O)[O-])NC(=O)c1cnc(CNS(=O)(=O)c2ccc(O)c(C(=O)[O-])c2)nc1	ZINC000013491983	562969667	/nfs/dbraw/zinc/96/96/67/562969667.db2.gz	USLNDGYXFRVAEJ-JTQLQIEISA-N	-2	0	452.401	-0.869	1	30		JBEFRL
O=C[C@H](CC(=O)[O-])NC(=O)c1cnc(CNS(=O)(=O)c2ccc(O)c(C(=O)[O-])c2)cn1	ZINC000013491984	562969669	/nfs/dbraw/zinc/96/96/69/562969669.db2.gz	WZOPGEGZMUAACK-VIFPVBQESA-N	-2	0	452.401	-0.869	1	30		JBEFRL
O=C[C@H](CC(=O)[O-])NC(=O)c1cnc(CNS(=O)(=O)c2ccc(O)c(C(=O)[O-])c2)s1	ZINC000013491985	562969678	/nfs/dbraw/zinc/96/96/78/562969678.db2.gz	ZCWWDSIBHPKSBQ-QMMMGPOBSA-N	-2	0	457.442	-0.203	1	30		JBEFRL
N#CCCn1nnnc1[C@H](CCC(=O)[O-])NC(=O)N[C@@H](CCC(=O)[O-])c1nnnn1CCC#N	ZINC000013559944	562975165	/nfs/dbraw/zinc/97/51/65/562975165.db2.gz	LHCCWEVPOXXHNP-RYUDHWBXSA-N	-2	0	474.442	-0.702	1	30		JBEFRL
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](O)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](O)[C@H](C)Cc1ccccc1	ZINC000013738708	562986520	/nfs/dbraw/zinc/98/65/20/562986520.db2.gz	OPFFSLQHSCNUPP-UAXGFBGFSA-N	-3	0	496.465	-0.867	1	30		JBEFRL
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](O)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@H](O)[C@@H](C)Cc1ccccc1	ZINC000026980188	563038668	/nfs/dbraw/zinc/03/86/68/563038668.db2.gz	OPFFSLQHSCNUPP-ZDHIXIAESA-N	-3	0	496.465	-0.867	1	30		JBEFRL
C=C(C)C(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\[O-])c3cnc(N)s3)[C@H]2SC1	ZINC000027742556	563051061	/nfs/dbraw/zinc/05/10/61/563051061.db2.gz	CSZWPKKCIAHVRH-ZSDSSEDPSA-N	-2	0	467.485	-0.239	1	30		JBEFRL
C#CCN(Cc1cnc2nc(N)[nH]c(=O)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000028258728	563059357	/nfs/dbraw/zinc/05/93/57/563059357.db2.gz	SQJGTVKPWANJGI-OAHLLOKOSA-N	-2	0	479.453	-0.017	1	30		JBEFRL
C#CCN(C[C@H]1CNc2[nH]c(N)nc(=O)c2N1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000028260517	563059339	/nfs/dbraw/zinc/05/93/39/563059339.db2.gz	YVMRPFLZJYKUQD-HIFRSBDPSA-N	-2	0	483.485	-0.254	1	30		JBEFRL
C#CCN(C[C@@H]1CNc2[nH]c(N)nc(=O)c2N1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000028260523	563059333	/nfs/dbraw/zinc/05/93/33/563059333.db2.gz	YVMRPFLZJYKUQD-ZFWWWQNUSA-N	-2	0	483.485	-0.254	1	30		JBEFRL
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccc(F)cc2[O-])[C@@H](O)[C@H]1O	ZINC000028865786	563083653	/nfs/dbraw/zinc/08/36/53/563083653.db2.gz	VXKIOONZFRMEPK-CNEMSGBDSA-N	-2	0	484.422	-0.861	1	30		JBEFRL
Nc1nc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(/C=C4\CCN(O)C4=O)CS[C@H]23)cs1	ZINC000029552215	563106410	/nfs/dbraw/zinc/10/64/10/563106410.db2.gz	DDUCSYXPEWKKCK-RTUJGFOHSA-N	-2	0	480.484	-0.810	1	30		JBEFRL
C=CCSc1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1	ZINC000035033756	563118379	/nfs/dbraw/zinc/11/83/79/563118379.db2.gz	FCNUIFOCIBZHHC-QCNRFFRDSA-N	-3	0	460.294	-0.633	1	30		JBEFRL
CC#Cc1cn([C@@H]2C[C@H](O)[C@H](O[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)nc1N	ZINC000040487294	563144509	/nfs/dbraw/zinc/14/45/09/563144509.db2.gz	RZETXRWMORWZMZ-NRPADANISA-N	-4	0	491.179	-0.854	1	30		JBEFRL
C#C[C@@]1(CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1	ZINC000040943637	563159156	/nfs/dbraw/zinc/15/91/56/563159156.db2.gz	MDNXEWRQQBRWRA-SKDRFNHKSA-N	-4	0	488.175	-0.355	1	30		JBEFRL
C#CCCO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)[C@H](O)[C@@H]1O	ZINC000045245012	563181578	/nfs/dbraw/zinc/18/15/78/563181578.db2.gz	OXAAFKZQDBSFCY-HJQYOEGKSA-N	-2	0	472.305	-0.201	1	30		JBEFRL
C=CC[C@]1(CO[P@@](=O)([O-])OP(=O)([O-])[O-])O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000049126302	563203012	/nfs/dbraw/zinc/20/30/12/563203012.db2.gz	MEIMUHGUGFMVCR-OTMMVIPVSA-N	-3	0	467.268	-0.800	1	30		JBEFRL
C=CC[C@]1(CO[P@@](=O)([O-])OP(=O)([O-])[O-])O[C@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000049126306	563203024	/nfs/dbraw/zinc/20/30/24/563203024.db2.gz	MEIMUHGUGFMVCR-FIDNZITISA-N	-3	0	467.268	-0.800	1	30		JBEFRL
O=C(C=Cc1ccc(O)cc1)C1=C([O-])C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C([O-])=CC1=O	ZINC000085489954	560075515	/nfs/dbraw/zinc/07/55/15/560075515.db2.gz	NKCFJDDSWBCMEU-LWIRGYRYSA-N	-2	0	450.396	-0.172	1	30	biogenic,in-vitro	JBEFRL
O=C[C@]12[C@H](O)C[C@@H](CO)[C@]3(C[C@@H](c4ccoc4)O[C@H]3O)[C@@]1(C=O)CC[C@@H](O)[C@@]2(CC(=O)[O-])C(=O)[O-]	ZINC000095619969	571798863	/nfs/dbraw/zinc/79/88/63/571798863.db2.gz	OCCSGWHBAQZQOW-ZUKDTQBBSA-N	-2	0	496.465	-0.510	1	30	endogenous,in-man	JBEFRL
O=C[C@]1(CC(=O)[O-])[C@H](O)CC[C@]2(CO)[C@@]3(C[C@@H](c4ccoc4)O[C@H]3O)[C@H](CO)C[C@@H](O)[C@]12C(=O)[O-]	ZINC000095619970	571798847	/nfs/dbraw/zinc/79/88/47/571798847.db2.gz	DGMXGJQMPUKDQN-VLGBJMDQSA-N	-2	0	498.481	-0.717	1	30	endogenous,in-man	JBEFRL