smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(OC)c2c(C)cc(-c3cc4c(c(OC)c3)OCC[N@H+](Cc3ccccc3O)C4)nc12	ZINC000020472138	524920546	/nfs/dbraw/zinc/92/05/46/524920546.db2.gz	DCDCTBJNWMGETD-UHFFFAOYSA-N	1	0	486.568	5.336	10	10		JKCERO
CC(C)Nc1ccc(NCCC[N+](C)(C)Cc2ccccc2)c2c1C(=O)c1ccccc1C2=O	ZINC000031375266	717119892	/nfs/dbraw/zinc/11/98/92/717119892.db2.gz	HJNTXYXDMWPZEX-UHFFFAOYSA-O	1	0	456.610	5.361	10	10		JKCERO
COc1ccc(C[NH+]2CCC(c3nc(-c4ccncc4)ncc3-c3cccc(C)c3)CC2)c(O)c1	ZINC000014953135	524025190	/nfs/dbraw/zinc/02/51/90/524025190.db2.gz	XJHNPNNTOAYHRB-UHFFFAOYSA-N	1	0	466.585	5.608	10	10		JKCERO
Cc1c(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)cc(-c2ccccc2)n1-c1ccc(F)cc1	ZINC000016531720	525602152	/nfs/dbraw/zinc/60/21/52/525602152.db2.gz	WJGMTNBNPAGFEH-UHFFFAOYSA-N	1	0	467.588	5.986	10	10		JKCERO
O=C(Nc1cccc(N2CCC([NH2+]CCCc3ccncc3)CC2)c1)c1cccc(C(F)(F)F)c1	ZINC000012456129	527356501	/nfs/dbraw/zinc/35/65/01/527356501.db2.gz	BSSOZLKXGAAQEH-UHFFFAOYSA-N	1	0	482.550	5.544	10	10		JKCERO
COc1ccc(Cl)c(NC(=S)N(Cc2ccc(N(C)C)cc2)C2CC(C)(C)[NH2+]C(C)(C)C2)c1	ZINC000005945262	554497224	/nfs/dbraw/zinc/49/72/24/554497224.db2.gz	UNBNNSLMAQPDFB-UHFFFAOYSA-N	1	0	489.129	5.923	10	10		JKCERO
COc1ccc(C[N@@H+]2CCC[C@H](c3nc(-c4ccncc4)ncc3-c3ccccc3C)C2)c(O)c1	ZINC000023338341	556047123	/nfs/dbraw/zinc/04/71/23/556047123.db2.gz	QETRRYGLZNEEHC-QHCPKHFHSA-N	1	0	466.585	5.608	10	10		JKCERO
Cc1ccc(O)c(CN(CC[N@H+](Cc2ccccc2)Cc2cc(C)ccc2O)Cc2ccccc2)c1	ZINC000048564660	569846686	/nfs/dbraw/zinc/84/66/86/569846686.db2.gz	JAOKUVCQKZLIOE-UHFFFAOYSA-N	1	0	480.652	6.419	10	10		JKCERO
COc1ccc(O)c(C[NH+]2CCC(c3nc(-c4ccncc4)ncc3-c3cccc(C)c3)CC2)c1	ZINC000014879648	524736868	/nfs/dbraw/zinc/73/68/68/524736868.db2.gz	JKCVBCAYQRIVSR-UHFFFAOYSA-N	1	0	466.585	5.608	10	10		JKCERO
CC(C)(C)[NH2+]Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2ccc(Cl)cc2)c1O	ZINC000001585700	562921497	/nfs/dbraw/zinc/92/14/97/562921497.db2.gz	BCHMRNALCJISMZ-UHFFFAOYSA-N	1	0	466.412	7.546	10	10	in-man	JKCERO
Cc1cc(/N=N/c2cccc([N+](C)(C)C)c2)ccc1/N=N/c1ccc(N)c(N)c1/N=N/c1ccccc1	ZINC000038171525	717126206	/nfs/dbraw/zinc/12/62/06/717126206.db2.gz	BUOUMBAJPSOWNG-FDKSEATKSA-N	1	0	492.611	8.602	10	10		JKCERO
CC[n+]1c(/C=C/c2ccc(N3CCCC3)cc2)cccc1/C=C/c1ccc(N2CCCC2)cc1	ZINC000004217469	194385164	/nfs/dbraw/zinc/38/51/64/194385164.db2.gz	HQXWVXPBRCYGGM-UHFFFAOYSA-N	1	0	450.650	6.535	10	10	in-man	JKCERO
COc1ccc(O)c(C[N@@H+]2CCOc3c(cc(-c4cc(C)c5cccc(OC)c5n4)cc3OC)C2)c1	ZINC000014995300	524746821	/nfs/dbraw/zinc/74/68/21/524746821.db2.gz	FYJJAHATISQEAK-UHFFFAOYSA-N	1	0	486.568	5.336	10	10		JKCERO
CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc(NC(C)=O)ccc32)c(OC)c1	ZINC000026937944	563037518	/nfs/dbraw/zinc/03/75/18/563037518.db2.gz	FTXKMHUVJHUNHC-UHFFFAOYSA-N	1	0	478.574	5.250	10	10		JKCERO
CCN1c2ccc3ccccc3c2C(C)(C)/C1=C\C=C\C1=[N+](CC)c2ccc3ccccc3c2C1(C)C	ZINC000084668722	569709557	/nfs/dbraw/zinc/70/95/57/569709557.db2.gz	QOCIGFHAVJNBSZ-UHFFFAOYSA-N	1	0	485.695	8.647	10	10		JKCERO
CCCC[N+]1=C(C=CC=C2N(C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21	ZINC000095931647	129939711	/nfs/dbraw/zinc/93/97/11/129939711.db2.gz	HUQUTQWIPHIGOJ-UHFFFAOYSA-N	1	0	499.722	9.037	10	10		JKCERO
COc1ccc(C[N@@H+]2CCC[C@@H](c3nc(-c4ccncc4)ncc3-c3ccccc3C)C2)c(O)c1	ZINC000023338339	556047306	/nfs/dbraw/zinc/04/73/06/556047306.db2.gz	QETRRYGLZNEEHC-HSZRJFAPSA-N	1	0	466.585	5.608	10	10		JKCERO