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)[C@H](NC(=O)c1ccc([O-])cc1)C(=O)N[C@H](C(=O)N[C@H](C=O)CCCNC(N)=[NH2+])C(C)C	ZINC000003982138	562931424	/nfs/dbraw/zinc/93/14/24/562931424.db2.gz	QIOXCWRQNDIISW-WDSOQIARSA-N	0	3	476.578	0.025	1	30		JCEFHN
CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C	ZINC000011687265	562957465	/nfs/dbraw/zinc/95/74/65/562957465.db2.gz	XTKKBNBCZVXQHF-UHFFFAOYSA-N	0	3	458.526	0.630	1	30		JCEFHN
NC(=N[N+](=O)[O-])NCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1	ZINC000013606239	562978759	/nfs/dbraw/zinc/97/87/59/562978759.db2.gz	ASEBXLMHHJCRDO-OALUTQOASA-N	0	3	456.503	0.661	1	30		JCEFHN
NC(=N[N+](=O)[O-])NCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)OCc1ccccc1	ZINC000013606241	562978745	/nfs/dbraw/zinc/97/87/45/562978745.db2.gz	GJTLQGRBWATCKY-OALUTQOASA-N	0	3	456.503	0.661	1	30		JCEFHN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(=O)NCCN)[C@@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C	ZINC000013650148	562981098	/nfs/dbraw/zinc/98/10/98/562981098.db2.gz	FJXIZONPLCILLJ-LKMRROBQSA-N	0	3	454.564	0.642	1	30		JCEFHN
C=CCOc1ccccc1OCC(=O)NCCNC[C@H](O)COc1ccccc1OCC(=O)NC	ZINC000027108429	563040569	/nfs/dbraw/zinc/04/05/69/563040569.db2.gz	IRSREOUSWUIVDL-IBGZPJMESA-N	0	3	487.553	0.901	1	30		JCEFHN
C=CCOc1ccccc1OCC(=O)NCCNC[C@@H](O)COc1ccccc1OCC(=O)NC	ZINC000027108432	563040551	/nfs/dbraw/zinc/04/05/51/563040551.db2.gz	IRSREOUSWUIVDL-LJQANCHMSA-N	0	3	487.553	0.901	1	30		JCEFHN
CNC(=O)COc1ccccc1OC[C@@H](O)CNCCNC(=O)COc1ccccc1C#N	ZINC000027108501	563040565	/nfs/dbraw/zinc/04/05/65/563040565.db2.gz	VNQVIMUBNCHRGS-SFHVURJKSA-N	0	3	456.499	0.208	1	30		JCEFHN
CNC(=O)COc1ccccc1OC[C@H](O)CNCCNC(=O)COc1ccccc1C#N	ZINC000027108503	563040524	/nfs/dbraw/zinc/04/05/24/563040524.db2.gz	VNQVIMUBNCHRGS-GOSISDBHSA-N	0	3	456.499	0.208	1	30		JCEFHN
CC#CCOc1ccc(S(=O)(=O)N2CCCN(C(=O)CCC[NH+](C)C)C[C@@H]2C(=O)N[O-])cc1	ZINC000028344501	563060607	/nfs/dbraw/zinc/06/06/07/563060607.db2.gz	OTDAXJIWZBAIMD-HXUWFJFHSA-N	0	3	480.587	0.528	1	30		JCEFHN
CC#CCOc1ccc(S(=O)(=O)N2CCCN(C(=O)CCC[NH+](C)C)C[C@H]2C(=O)N[O-])cc1	ZINC000028344508	563060646	/nfs/dbraw/zinc/06/06/46/563060646.db2.gz	OTDAXJIWZBAIMD-FQEVSTJZSA-N	0	3	480.587	0.528	1	30		JCEFHN
Cn1cncc1CN1C[C@@H](N(CC(=O)NC(C)(C)C)S(=O)(=O)CCN)Cc2cc(C#N)ccc21	ZINC000028815898	563079471	/nfs/dbraw/zinc/07/94/71/563079471.db2.gz	DLWYVRLPEKCAMI-IBGZPJMESA-N	0	3	487.630	0.728	1	30		JCEFHN
Cn1cncc1CN1C[C@H](N(CC(=O)NC(C)(C)C)S(=O)(=O)CCN)Cc2cc(C#N)ccc21	ZINC000028815900	563079501	/nfs/dbraw/zinc/07/95/01/563079501.db2.gz	DLWYVRLPEKCAMI-LJQANCHMSA-N	0	3	487.630	0.728	1	30		JCEFHN
CC(C)(N)C(=O)N[C@H](COCc1ccccc1C#N)c1nnnn1CCOC(=O)NCCCCO	ZINC000029041215	563091678	/nfs/dbraw/zinc/09/16/78/563091678.db2.gz	ORUTYLSEONZXIO-GOSISDBHSA-N	0	3	488.549	0.155	1	30		JCEFHN
NC(=N[N+](=O)[O-])NCCCCCC(=O)N[C@@H]1CN[C@H](C(=O)Nc2ccc(Br)cc2)C1	ZINC000029124626	563094427	/nfs/dbraw/zinc/09/44/27/563094427.db2.gz	PGLCKECMGXTUBE-GJZGRUSLSA-N	0	3	484.355	0.891	1	30		JCEFHN
NC(=N[N+](=O)[O-])NCCCCCC(=O)N[C@@H]1CN[C@H](C(=O)Nc2cccc([N+](=O)[O-])c2)C1	ZINC000029124683	563094506	/nfs/dbraw/zinc/09/45/06/563094506.db2.gz	WNUDVLCTVAYPIX-ZFWWWQNUSA-N	0	3	450.456	0.036	1	30		JCEFHN
NC(=N[N+](=O)[O-])NCCCCCC(=O)N[C@@H]1CN[C@H](C(=O)Nc2ccc([N+](=O)[O-])cc2)C1	ZINC000029124685	563094515	/nfs/dbraw/zinc/09/45/15/563094515.db2.gz	MEKCTPZRSCMVFO-ZFWWWQNUSA-N	0	3	450.456	0.036	1	30		JCEFHN
NC(=N[N+](=O)[O-])NCCCCCC(=O)N[C@@H]1CN[C@H](C(=O)Nc2ccc(F)c(F)c2F)C1	ZINC000029125210	563094578	/nfs/dbraw/zinc/09/45/78/563094578.db2.gz	LISMLSSOBWMHKY-GWCFXTLKSA-N	0	3	459.429	0.546	1	30		JCEFHN
CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(C#CC2(N)CCCCC2)nc3NCC)[C@H](O)[C@@H]1O	ZINC000034800730	563115307	/nfs/dbraw/zinc/11/53/07/563115307.db2.gz	CQPKMYIGFLVCFM-GRXQJBFDSA-N	0	3	457.535	0.027	1	30		JCEFHN
CC[C@@H](C)[C@@H](CN(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCO)C(=O)[O-])NC[C@@H]([NH3+])CS	ZINC000036330323	563125893	/nfs/dbraw/zinc/12/58/93/563125893.db2.gz	TWVORKFQPZIXTE-RQXATKFSSA-N	0	3	468.664	0.743	1	30		JCEFHN
CC[C@@H](C)[C@@H](CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCO)C(=O)[O-])NC[C@@H]([NH3+])CS	ZINC000036330451	563126026	/nfs/dbraw/zinc/12/60/26/563126026.db2.gz	CEJBPRKOKJPEIY-LFZDHENXSA-N	0	3	454.637	0.401	1	30		JCEFHN
CC(C)C[C@H](CC(=O)N[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(N)=O	ZINC000038217258	563133291	/nfs/dbraw/zinc/13/32/91/563133291.db2.gz	VGWZAHYVUANFST-QYZOEREBSA-N	0	3	463.579	0.371	1	30		JCEFHN