smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3c[nH]nn3)CS[C@H]12)c1ccc(O)cc1	ZINC000003830404	194361817	/nfs/dbraw/zinc/36/18/17/194361817.db2.gz	UOCJDOLVGGIYIQ-PBFPGSCMSA-N	-1	1	462.513	0.041	40	0	investigational	JCABMM
CCOc1cc([O-])c2c(=O)c(-c3ccc(O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)cc3)coc2c1	ZINC000004257547	520766308	/nfs/dbraw/zinc/76/63/08/520766308.db2.gz	PHTZWFITMNFQCB-JHVSNHCVSA-N	-1	1	460.435	0.743	40	0		JCABMM
CCOc1cc(=O)c2c([O-])c(-c3ccc(O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)cc3)coc-2c1	ZINC000004257547	520766298	/nfs/dbraw/zinc/76/62/98/520766298.db2.gz	PHTZWFITMNFQCB-JHVSNHCVSA-N	-1	1	460.435	0.743	40	0		JCABMM
CCOc1cc([O-])c2c(=O)c(-c3ccc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)cc3)coc2c1	ZINC000004257548	520766430	/nfs/dbraw/zinc/76/64/30/520766430.db2.gz	PHTZWFITMNFQCB-GWASBTCASA-N	-1	1	460.435	0.743	40	0		JCABMM
CCOc1cc(=O)c2c([O-])c(-c3ccc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)cc3)coc-2c1	ZINC000004257548	520766424	/nfs/dbraw/zinc/76/64/24/520766424.db2.gz	PHTZWFITMNFQCB-GWASBTCASA-N	-1	1	460.435	0.743	40	0		JCABMM
CCOc1cc([O-])c2c(=O)c(-c3ccc(O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)cc3)coc2c1	ZINC000004257549	520765767	/nfs/dbraw/zinc/76/57/67/520765767.db2.gz	PHTZWFITMNFQCB-GEFFGTOZSA-N	-1	1	460.435	0.743	40	0		JCABMM
CCOc1cc(=O)c2c([O-])c(-c3ccc(O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)cc3)coc-2c1	ZINC000004257549	520765756	/nfs/dbraw/zinc/76/57/56/520765756.db2.gz	PHTZWFITMNFQCB-GEFFGTOZSA-N	-1	1	460.435	0.743	40	0		JCABMM
CCOc1cc([O-])c2c(=O)c(-c3ccc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)cc3)coc2c1	ZINC000004257552	520766600	/nfs/dbraw/zinc/76/66/00/520766600.db2.gz	PHTZWFITMNFQCB-CJBTUOLMSA-N	-1	1	460.435	0.743	40	0		JCABMM
CCOc1cc(=O)c2c([O-])c(-c3ccc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)cc3)coc-2c1	ZINC000004257552	520766595	/nfs/dbraw/zinc/76/65/95/520766595.db2.gz	PHTZWFITMNFQCB-CJBTUOLMSA-N	-1	1	460.435	0.743	40	0		JCABMM
Nc1nc2c(c(=O)[nH]1)N1C=[N+](c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)CC[C@@H]1CN2	ZINC000008628705	527557715	/nfs/dbraw/zinc/55/77/15/527557715.db2.gz	WDPWHXLVSJUHPW-KGLIPLIRSA-O	-1	1	470.466	0.189	40	0		JCABMM
Nc1nc2c(c(=O)[nH]1)N1C=[N+](c3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)CC[C@@H]1CN2	ZINC000008628706	527558692	/nfs/dbraw/zinc/55/86/92/527558692.db2.gz	WDPWHXLVSJUHPW-ZIAGYGMSSA-O	-1	1	470.466	0.189	40	0		JCABMM
Nc1nc2c(c(=O)[nH]1)N1C=[N+](c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)CC[C@H]1CN2	ZINC000008628707	527558166	/nfs/dbraw/zinc/55/81/66/527558166.db2.gz	WDPWHXLVSJUHPW-KBPBESRZSA-O	-1	1	470.466	0.189	40	0		JCABMM
Nc1nc2c(c(=O)[nH]1)N1C=[N+](c3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)CC[C@H]1CN2	ZINC000008628708	527558109	/nfs/dbraw/zinc/55/81/09/527558109.db2.gz	WDPWHXLVSJUHPW-UONOGXRCSA-O	-1	1	470.466	0.189	40	0		JCABMM
CC(=O)OC[C@H]1O[C@@H](Oc2cc([O-])c3c(c2)occ(-c2ccc(O)cc2)c3=O)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000015657766	555922246	/nfs/dbraw/zinc/92/22/46/555922246.db2.gz	DXWGBJJLEDQBKS-LDBVRRDLSA-N	-1	1	474.418	0.621	40	0	biogenic,in-vitro	JCABMM
CC(=O)OC[C@H]1O[C@@H](Oc2cc(=O)c3c([O-])c(-c4ccc(O)cc4)coc-3c2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000015657766	555922243	/nfs/dbraw/zinc/92/22/43/555922243.db2.gz	DXWGBJJLEDQBKS-LDBVRRDLSA-N	-1	1	474.418	0.621	40	0	biogenic,in-vitro	JCABMM
COc1cc(/C=C2/NC(=S)[N-]C2=O)ccc1Oc1nc(N2CCOCC2)nc(N2CCOCC2)n1	ZINC000016215018	521952572	/nfs/dbraw/zinc/95/25/72/521952572.db2.gz	FFEXPFYHYZDFSN-NTCAYCPXSA-N	-1	1	499.553	0.691	40	0		JCABMM
NS(=O)(=O)c1cc2c(cc1Cl)NC(C(=O)c1cc(=O)c3ccc([O-])cc3o1)=NS2(=O)=O	ZINC000017214458	556242159	/nfs/dbraw/zinc/24/21/59/556242159.db2.gz	VCVUTWKXXUOCDR-UHFFFAOYSA-N	-1	1	483.867	0.637	40	0		JCABMM
CC(=O)Nc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC(C(N)=O)CC4)[n-]c(=O)c32)cc1	ZINC000022610408	519724866	/nfs/dbraw/zinc/72/48/66/519724866.db2.gz	YWDKOCZFMYLASS-OAHLLOKOSA-N	-1	1	467.486	0.495	40	0		JCABMM
CC(=O)Nc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC(C(N)=O)CC4)[n-]c(=O)c32)cc1	ZINC000022610410	519725307	/nfs/dbraw/zinc/72/53/07/519725307.db2.gz	YWDKOCZFMYLASS-HNNXBMFYSA-N	-1	1	467.486	0.495	40	0		JCABMM
CCOc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC(C(N)=O)CC4)[n-]c(=O)c32)cc1	ZINC000022610420	521102666	/nfs/dbraw/zinc/10/26/66/521102666.db2.gz	INQNDQUKVHHBIG-OAHLLOKOSA-N	-1	1	454.487	0.935	40	0		JCABMM
CCOc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC(C(N)=O)CC4)[n-]c(=O)c32)cc1	ZINC000022610422	521111336	/nfs/dbraw/zinc/11/13/36/521111336.db2.gz	INQNDQUKVHHBIG-HNNXBMFYSA-N	-1	1	454.487	0.935	40	0		JCABMM
NC(=O)C1CCN(c2nc3c(c(=O)[n-]2)[C@H](C(=O)Nc2ccc4c(c2)OCO4)CC(=O)N3)CC1	ZINC000022610447	526858878	/nfs/dbraw/zinc/85/88/78/526858878.db2.gz	HOGOLDPIZPRRCD-GFCCVEGCSA-N	-1	1	454.443	0.265	40	0		JCABMM
NC(=O)C1CCN(c2nc3c(c(=O)[n-]2)[C@@H](C(=O)Nc2ccc4c(c2)OCO4)CC(=O)N3)CC1	ZINC000022610449	526859556	/nfs/dbraw/zinc/85/95/56/526859556.db2.gz	HOGOLDPIZPRRCD-LBPRGKRZSA-N	-1	1	454.443	0.265	40	0		JCABMM
CCOc1ccccc1NC(=O)[C@@H]1CC(=O)Nc2nc(N3CCC(C(N)=O)CC3)[n-]c(=O)c21	ZINC000022610466	521545667	/nfs/dbraw/zinc/54/56/67/521545667.db2.gz	ATUPLQPFWLODSE-CYBMUJFWSA-N	-1	1	454.487	0.935	40	0		JCABMM
CCOc1ccccc1NC(=O)[C@H]1CC(=O)Nc2nc(N3CCC(C(N)=O)CC3)[n-]c(=O)c21	ZINC000022610468	521548276	/nfs/dbraw/zinc/54/82/76/521548276.db2.gz	ATUPLQPFWLODSE-ZDUSSCGKSA-N	-1	1	454.487	0.935	40	0		JCABMM
COc1ccc(OC)c(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC(C(N)=O)CC4)[n-]c(=O)c32)c1	ZINC000022610505	524861674	/nfs/dbraw/zinc/86/16/74/524861674.db2.gz	QBCGNZLXVLWWLT-CYBMUJFWSA-N	-1	1	470.486	0.553	40	0		JCABMM
COc1ccc(OC)c(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC(C(N)=O)CC4)[n-]c(=O)c32)c1	ZINC000022610506	524864912	/nfs/dbraw/zinc/86/49/12/524864912.db2.gz	QBCGNZLXVLWWLT-ZDUSSCGKSA-N	-1	1	470.486	0.553	40	0		JCABMM
COc1ccc(C)cc1NC(=O)[C@@H]1CC(=O)Nc2nc(N3CCC(C(N)=O)CC3)[n-]c(=O)c21	ZINC000022610515	523836965	/nfs/dbraw/zinc/83/69/65/523836965.db2.gz	BUKBIIUGBLOKQQ-CYBMUJFWSA-N	-1	1	454.487	0.853	40	0		JCABMM
COc1ccc(C)cc1NC(=O)[C@H]1CC(=O)Nc2nc(N3CCC(C(N)=O)CC3)[n-]c(=O)c21	ZINC000022610517	523840559	/nfs/dbraw/zinc/84/05/59/523840559.db2.gz	BUKBIIUGBLOKQQ-ZDUSSCGKSA-N	-1	1	454.487	0.853	40	0		JCABMM
CNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1OC	ZINC000026111819	556243525	/nfs/dbraw/zinc/24/35/25/556243525.db2.gz	MSKSZPLPFSJTPX-UHFFFAOYSA-N	-1	1	469.541	0.877	40	0		JCABMM
COc1cc([C@H]2[C@H]3CO[C@@]4(O)C(=O)[C@@H]2C=C([C@H]2Oc5cc([O-])cc(O)c5C(=O)[C@@H]2O)[C@@H]34)ccc1O	ZINC000031159723	556393052	/nfs/dbraw/zinc/39/30/52/556393052.db2.gz	CYGIJEJDYJOUAN-BHOVNBGZSA-N	-1	1	482.441	0.991	40	0	biogenic,in-vitro	JCABMM
COc1cc2oc(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(=O)c2c([O-])c1OC	ZINC000031459932	556397259	/nfs/dbraw/zinc/39/72/59/556397259.db2.gz	RETJLKUBHXTIGH-FZFRBNDOSA-N	-1	1	476.434	0.362	40	0	biogenic,in-vivo	JCABMM
COc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC(C(N)=O)CC4)[n-]c(=O)c32)c(OC)c1	ZINC000038828095	569808120	/nfs/dbraw/zinc/80/81/20/569808120.db2.gz	TYIKTIBBFMJOFA-CYBMUJFWSA-N	-1	1	470.486	0.553	40	0		JCABMM
COc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC(C(N)=O)CC4)[n-]c(=O)c32)c(OC)c1	ZINC000038828096	569808011	/nfs/dbraw/zinc/80/80/11/569808011.db2.gz	TYIKTIBBFMJOFA-ZDUSSCGKSA-N	-1	1	470.486	0.553	40	0		JCABMM
COC(=O)c1cc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCOCC4)[n-]c(=O)c32)cc(C(=O)OC)c1	ZINC000038828163	569808056	/nfs/dbraw/zinc/80/80/56/569808056.db2.gz	GIOPYHFUVMSVMR-CQSZACIVSA-N	-1	1	485.453	0.244	40	0		JCABMM
COC(=O)c1cc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCOCC4)[n-]c(=O)c32)cc(C(=O)OC)c1	ZINC000038828164	569808114	/nfs/dbraw/zinc/80/81/14/569808114.db2.gz	GIOPYHFUVMSVMR-AWEZNQCLSA-N	-1	1	485.453	0.244	40	0		JCABMM
COc1cc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCOCC4)[n-]c(=O)c32)cc(OC)c1OC	ZINC000038828179	569808050	/nfs/dbraw/zinc/80/80/50/569808050.db2.gz	RPOVJLHOTYDMKP-GFCCVEGCSA-N	-1	1	459.459	0.697	40	0		JCABMM
COc1cc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCOCC4)[n-]c(=O)c32)cc(OC)c1OC	ZINC000038828180	569807999	/nfs/dbraw/zinc/80/79/99/569807999.db2.gz	RPOVJLHOTYDMKP-LBPRGKRZSA-N	-1	1	459.459	0.697	40	0		JCABMM
COC(=O)[C@H]1O[C@@H](Oc2cc(=O)c3c([O-])cc(-c4ccc(O)cc4)oc-3c2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000040874044	563151869	/nfs/dbraw/zinc/15/18/69/563151869.db2.gz	XXKIWCKZQFBXIR-SXFAUFNYSA-N	-1	1	460.391	0.231	40	0	biogenic,in-vivo	JCABMM
CC(=O)OC[C@@H]1O[C@@H](Oc2cc([O-])c3c(c2)occ(-c2ccc(O)cc2)c3=O)[C@H](O)[C@H](O)[C@H]1O	ZINC000071789593	569698494	/nfs/dbraw/zinc/69/84/94/569698494.db2.gz	DXWGBJJLEDQBKS-AZCFJWIISA-N	-1	1	474.418	0.621	40	0	in-vitro	JCABMM
CC(=O)OC[C@@H]1O[C@@H](Oc2cc(=O)c3c([O-])c(-c4ccc(O)cc4)coc-3c2)[C@H](O)[C@H](O)[C@H]1O	ZINC000071789593	569698492	/nfs/dbraw/zinc/69/84/92/569698492.db2.gz	DXWGBJJLEDQBKS-AZCFJWIISA-N	-1	1	474.418	0.621	40	0	in-vitro	JCABMM
CN(C)C(=O)CN1C(=O)CO[C@H](c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2)[C@H]1CO	ZINC000072321296	560076531	/nfs/dbraw/zinc/07/65/31/560076531.db2.gz	XXMDQZAVWNXECR-WIYYLYMNSA-N	-1	1	465.503	0.976	40	0	biogenic,in-vitro	JCABMM
CN(C)C(=O)CN1C(=O)CO[C@H](c2ccc([N-]S(=O)(=O)c3cccc(F)c3)cc2)[C@H]1CO	ZINC000072321312	560076680	/nfs/dbraw/zinc/07/66/80/560076680.db2.gz	MMWQATVYCCKYKC-WIYYLYMNSA-N	-1	1	465.503	0.976	40	0	biogenic,in-vitro	JCABMM
COc1cc([C@@H]2[C@H]3CO[C@@]4(O)C(=O)[C@@H]2C=C([C@H]2Oc5cc([O-])cc(O)c5C(=O)[C@H]2O)[C@@H]34)ccc1O	ZINC000100091951	569752764	/nfs/dbraw/zinc/75/27/64/569752764.db2.gz	CYGIJEJDYJOUAN-YDPSXGKYSA-N	-1	1	482.441	0.991	40	0		JCABMM
C[C@H](Oc1ccc(S(=O)(=O)[N-]c2ccc(S(N)(=O)=O)cc2)cc1)C(=O)N1CCOCC1	ZINC000408593258	570209707	/nfs/dbraw/zinc/20/97/07/570209707.db2.gz	MAMOTCMWPOKCJB-AWEZNQCLSA-N	-1	1	469.541	0.761	40	0		JCABMM
C[C@@H](Oc1ccc(S(=O)(=O)[N-]c2ccc(S(N)(=O)=O)cc2)cc1)C(=O)N1CCOCC1	ZINC000408593259	570209742	/nfs/dbraw/zinc/20/97/42/570209742.db2.gz	MAMOTCMWPOKCJB-CQSZACIVSA-N	-1	1	469.541	0.761	40	0		JCABMM