smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(N2CCC(O)(C[N@@H+]3CCN(c4ccc(OC)cc4)C[C@@H]3C(N)=O)CC2)cc1	ZINC000257282878	570133580	/nfs/dbraw/zinc/13/35/80/570133580.db2.gz	OVQILZQVISIKCE-HSZRJFAPSA-N	1	1	454.571	1.711	40	10		JDCBMO
COc1ccc(N2CCC(O)(C[N@H+]3CCN(c4ccc(OC)cc4)C[C@@H]3C(N)=O)CC2)cc1	ZINC000257282878	570133581	/nfs/dbraw/zinc/13/35/81/570133581.db2.gz	OVQILZQVISIKCE-HSZRJFAPSA-N	1	1	454.571	1.711	40	10		JDCBMO
COc1ccc(/C=C2/SC(=S)N(CC(=O)NCCC[NH+]3CCOCC3)C2=O)cc1OC	ZINC000027530648	556291047	/nfs/dbraw/zinc/29/10/47/556291047.db2.gz	ZKXDBXVSKCVCML-QGOAFFKASA-N	1	1	465.597	1.744	40	10		JDCBMO
COc1ccc(/C=C2\SC(=S)N(CCCC(=O)NN3CC[NH+](C)CC3)C2=O)cc1OC	ZINC000008819483	554705010	/nfs/dbraw/zinc/70/50/10/554705010.db2.gz	DUEGSKBUQARYMX-JXAWBTAJSA-N	1	1	464.613	1.964	40	10		JDCBMO
O=C1NC[C@H]2O[C@@H](CC[C@@H]2O)CCOc2ccccc2C(=O)N2CC[N@H+](Cc3ccccc3O)C[C@@H]12	ZINC000253402730	570096691	/nfs/dbraw/zinc/09/66/91/570096691.db2.gz	OPPCHLJSYOHOCM-YALMDMJRSA-N	1	1	495.576	1.526	40	10		JDCBMO
COc1ccc(N2CCC(O)(C[N@@H+]3CCN(c4ccc(OC)cc4)C[C@H]3C(N)=O)CC2)cc1	ZINC000257282879	570133526	/nfs/dbraw/zinc/13/35/26/570133526.db2.gz	OVQILZQVISIKCE-QHCPKHFHSA-N	1	1	454.571	1.711	40	10		JDCBMO
COc1ccc(N2CCC(O)(C[N@H+]3CCN(c4ccc(OC)cc4)C[C@H]3C(N)=O)CC2)cc1	ZINC000257282879	570133527	/nfs/dbraw/zinc/13/35/27/570133527.db2.gz	OVQILZQVISIKCE-QHCPKHFHSA-N	1	1	454.571	1.711	40	10		JDCBMO
CNC(=O)[C@H]1C[N@@H+](Cc2ccccc2)CCN1CC1(O)CCN(c2ccc(OC)cc2)CC1	ZINC000257330332	570147733	/nfs/dbraw/zinc/14/77/33/570147733.db2.gz	XNXNAXCROMVYIU-XMMPIXPASA-N	1	1	452.599	1.959	40	10		JDCBMO
COc1c(O)c(C[N@H+]2C[C@]3(C)C[C@H]2CC(C)(C)C3)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O	ZINC000079189239	569707030	/nfs/dbraw/zinc/70/70/30/569707030.db2.gz	WJUHXOKEYUJCMF-JOZSKJPVSA-N	1	1	493.553	1.200	40	10		JDCBMO
COc1ccc(N2CC[N@H+](CC3(O)CCN(c4cccc(OC)c4)CC3)[C@H](C(N)=O)C2)cc1	ZINC000257332559	570148312	/nfs/dbraw/zinc/14/83/12/570148312.db2.gz	XXVPFCNPCOIQBV-QHCPKHFHSA-N	1	1	454.571	1.711	40	10		JDCBMO
COc1ccc(N2CC[N@@H+](CC3(O)CCN(c4cccc(OC)c4)CC3)[C@H](C(N)=O)C2)cc1	ZINC000257332559	570148314	/nfs/dbraw/zinc/14/83/14/570148314.db2.gz	XXVPFCNPCOIQBV-QHCPKHFHSA-N	1	1	454.571	1.711	40	10		JDCBMO
COC(=O)c1ccc(/C=C2\SC(=S)N(CCCC(=O)NN3CC[NH+](C)CC3)C2=O)cc1	ZINC000008819569	554705297	/nfs/dbraw/zinc/70/52/97/554705297.db2.gz	CIQWHIAQBVWZJH-VKAVYKQESA-N	1	1	462.597	1.733	40	10		JDCBMO
CN(C)c1ccc(CN2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)NCc2cccnc2)[N@H+]3C)cc1	ZINC000022921054	555974608	/nfs/dbraw/zinc/97/46/08/555974608.db2.gz	MPAQGMDIVZHSQO-ARNLJNQMSA-N	1	1	464.614	1.617	40	10	biogenic,in-vitro	JDCBMO
CN(C)c1ccc(C[N@@H+]2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)NCc2cccnc2)N3C)cc1	ZINC000022921054	555974612	/nfs/dbraw/zinc/97/46/12/555974612.db2.gz	MPAQGMDIVZHSQO-ARNLJNQMSA-N	1	1	464.614	1.617	40	10	biogenic,in-vitro	JDCBMO
CN(C)c1ccc(C[N@H+]2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)NCc2cccnc2)N3C)cc1	ZINC000022921054	555974615	/nfs/dbraw/zinc/97/46/15/555974615.db2.gz	MPAQGMDIVZHSQO-ARNLJNQMSA-N	1	1	464.614	1.617	40	10	biogenic,in-vitro	JDCBMO
COc1c(O)c(C[N@H+]2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O	ZINC000079189234	569706977	/nfs/dbraw/zinc/70/69/77/569706977.db2.gz	WJUHXOKEYUJCMF-AJXCFZBZSA-N	1	1	493.553	1.200	40	10		JDCBMO
CNC(=O)[C@@H]1C[N@@H+](Cc2ccccc2)CCN1CC1(O)CCN(c2ccc(OC)cc2)CC1	ZINC000257330331	570147649	/nfs/dbraw/zinc/14/76/49/570147649.db2.gz	XNXNAXCROMVYIU-DEOSSOPVSA-N	1	1	452.599	1.959	40	10		JDCBMO
COc1ccc(N2CC[N@H+](CC3(O)CCN(c4cccc(OC)c4)CC3)[C@@H](C(N)=O)C2)cc1	ZINC000257332558	570148220	/nfs/dbraw/zinc/14/82/20/570148220.db2.gz	XXVPFCNPCOIQBV-HSZRJFAPSA-N	1	1	454.571	1.711	40	10		JDCBMO
COc1ccc(N2CC[N@@H+](CC3(O)CCN(c4cccc(OC)c4)CC3)[C@@H](C(N)=O)C2)cc1	ZINC000257332558	570148222	/nfs/dbraw/zinc/14/82/22/570148222.db2.gz	XXVPFCNPCOIQBV-HSZRJFAPSA-N	1	1	454.571	1.711	40	10		JDCBMO