smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CCc1cc[nH+]c(N)c1)C(=O)c1ccccc1C2=O	ZINC000085592701	291333688	/nfs/dbraw/zinc/33/36/88/291333688.db2.gz	WAVKSJFHYSUNQJ-MZOHPKPJSA-N	1	0	436.464	2.055	1	10	biogenic,in-vitro	IECFRO
CCCOCCn1c2cc(-c3ccc(OC)nc3)ncc2nc(NCC[NH+](C)C)c1=O	ZINC000045244921	563126319	/nfs/dbraw/zinc/12/63/19/563126319.db2.gz	GVPJUOVLCBLQQT-UHFFFAOYSA-N	1	0	426.521	2.262	1	10		IECFRO
[NH3+][C@@H](Cc1cnc[nH]1)C(=O)NCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2	ZINC000064448165	563153326	/nfs/dbraw/zinc/15/33/26/563153326.db2.gz	GVXINRLUIFAHLE-FQEVSTJZSA-N	1	0	441.491	2.012	1	10		IECFRO
CCCOCCn1c2cc(-c3ccc(OC)nc3)cnc2nc(NCC[NH+](C)C)c1=O	ZINC000045246005	563126668	/nfs/dbraw/zinc/12/66/68/563126668.db2.gz	DCEILLNLELOEMK-UHFFFAOYSA-N	1	0	426.521	2.262	1	10		IECFRO
C[NH+](C)CCCNc1c2ccccc2nc2c(N(CCO)CCO)ccc([N+](=O)[O-])c21	ZINC000005957727	562945555	/nfs/dbraw/zinc/94/55/55/562945555.db2.gz	SELDPLZGOLEBMS-UHFFFAOYSA-N	1	0	427.505	2.451	1	10		IECFRO
C[C@@H]1O[C@H](O[C@@H]2CCCc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H]([NH3+])[C@@H]1O	ZINC000017022738	563021250	/nfs/dbraw/zinc/02/12/50/563021250.db2.gz	JVCZXJYDGGNFSK-PBSTWPGASA-N	1	0	439.464	2.090	1	10		IECFRO
COC(=O)CCC(=O)Nc1ccc2c3c(n(CCC[NH3+])c(=O)c2c1)-c1ccccc1C3=O	ZINC000095596785	563191605	/nfs/dbraw/zinc/19/16/05/563191605.db2.gz	NPXRXLAGTCLUTF-UHFFFAOYSA-N	1	0	433.464	2.453	1	10		IECFRO
Cc1c(Cl)nc(NCc2ccc(N)cc2)c(=O)n1CC(=O)Nc1cccc(C[NH3+])c1	ZINC000028360710	563053460	/nfs/dbraw/zinc/05/34/60/563053460.db2.gz	MWJGPWNCEKXHTC-UHFFFAOYSA-N	1	0	426.908	2.497	1	10		IECFRO
Cn1cc(C(N)=O)c2c1-c1nc(NCc3ccc(N4CC[NH+](C)CC4)cc3)ncc1CC2	ZINC000064503794	563153902	/nfs/dbraw/zinc/15/39/02/563153902.db2.gz	VBIZVJHNGIEVRC-UHFFFAOYSA-N	1	0	431.544	2.044	1	10		IECFRO
Cc1[nH]c(=O)nc(NCC[NH2+]CCO)c1C(=O)Nc1c2ccccc2nc2ccccc21	ZINC000005581691	562944285	/nfs/dbraw/zinc/94/42/85/562944285.db2.gz	AJJVNWZXCBSIAH-UHFFFAOYSA-N	1	0	432.484	2.026	1	10		IECFRO
[NH3+][C@H](Cc1cnc[nH]1)C(=O)NCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2	ZINC000064447838	563153321	/nfs/dbraw/zinc/15/33/21/563153321.db2.gz	GVXINRLUIFAHLE-HXUWFJFHSA-N	1	0	441.491	2.012	1	10		IECFRO
COc1ccc(N2CC[NH+](CCCNc3ncccc3C(=O)N(C)C)CC2)c(OC)c1	ZINC000013764565	563005530	/nfs/dbraw/zinc/00/55/30/563005530.db2.gz	IPRRGOQYCLEODJ-UHFFFAOYSA-N	1	0	427.549	2.425	1	10		IECFRO
CNS(=O)(=O)c1cccc2c1ccc1nc3cccc(C(=O)NCC[NH+](C)C)c3nc12	ZINC000027768574	563047104	/nfs/dbraw/zinc/04/71/04/563047104.db2.gz	STHSQLVFLYOXRM-UHFFFAOYSA-N	1	0	437.525	2.136	1	10		IECFRO
CSCCn1nc2c3c1ccc(NCC[NH2+]CCO)c3C(=O)c1c(O)ccc(O)c1-2	ZINC000028758115	563063509	/nfs/dbraw/zinc/06/35/09/563063509.db2.gz	GEJITKQGABRLAI-UHFFFAOYSA-N	1	0	428.514	2.016	1	10		IECFRO
COc1cc2c(c(OC)c1OC)-c1c(c3ccc([N+](=O)[O-])cc3c(=O)n1CCC[NH3+])C2=O	ZINC000035079967	563089345	/nfs/dbraw/zinc/08/93/45/563089345.db2.gz	PXEMKFFENAQBRD-UHFFFAOYSA-N	1	0	439.424	2.496	1	10		IECFRO
COc1cc2c(c(OC)c1OC)C(=O)c1c-2n(CCC[NH3+])c(=O)c2cc([N+](=O)[O-])ccc12	ZINC000035079991	563089371	/nfs/dbraw/zinc/08/93/71/563089371.db2.gz	UEKSLZQDWYWJCL-UHFFFAOYSA-N	1	0	439.424	2.496	1	10		IECFRO
OC[C@@H]1O[C@@H](Oc2ccc(Nc3c4ccccc4[nH+]c4ccccc43)cc2)[C@@H](O)[C@H](O)[C@H]1O	ZINC000049808612	563140335	/nfs/dbraw/zinc/14/03/35/563140335.db2.gz	KDVZTVVULZSKQC-NHYJECHLSA-N	1	0	448.475	2.310	1	10		IECFRO
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(ccc(O)c3C[NH2+]C3CC3)nc2-1	ZINC000013649169	562998793	/nfs/dbraw/zinc/99/87/93/562998793.db2.gz	JHFYYUCYONDQQO-DEOSSOPVSA-N	1	0	433.464	2.037	1	10		IECFRO
C[C@@H](CO)N1C[C@@H](C)[C@@H](C[N@H+](C)Cc2ccncc2)Oc2ccc(N(C)C)cc2C1=O	ZINC000061947901	563151431	/nfs/dbraw/zinc/15/14/31/563151431.db2.gz	VHHIAINGBKGYCV-IEGUWTFLSA-N	1	0	426.561	2.500	3	10		IECFRO
Cc1c(C(=O)NCC[NH+](C)C)cc(-c2ccccc2)n1-c1ccc(S(N)(=O)=O)cc1	ZINC000064539296	563154990	/nfs/dbraw/zinc/15/49/90/563154990.db2.gz	FPCAVCFXHUFGLO-UHFFFAOYSA-N	1	0	426.542	2.392	1	10		IECFRO