smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCN1C(=O)/C(=C\c2cc(C)n(-c3cccc([N+](=O)[O-])c3)c2C)c2cc(S(=O)(=O)N3CCOCC3)ccc21	ZINC000008778122	553143813	/nfs/dbraw/zinc/14/38/13/553143813.db2.gz	MAGVYSPTGJDNKX-MYYYXRDXSA-N	0	0	536.610	3.930	10	10		KHCERN
CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc([N+](=O)[O-])cc3)c2C)c2cc(S(=O)(=O)N3CCOCC3)ccc21	ZINC000008778124	553143759	/nfs/dbraw/zinc/14/37/59/553143759.db2.gz	ZRJQIIXJJKLKNQ-XYGWBWBKSA-N	0	0	536.610	3.930	10	10		KHCERN
CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(C(=O)OC)cc3)c2C)c2cc(S(=O)(=O)N3CCOCC3)ccc21	ZINC000008778138	553143963	/nfs/dbraw/zinc/14/39/63/553143963.db2.gz	XAQSKJWHVAQNPE-ONUIUJJFSA-N	0	0	549.649	3.809	10	10		KHCERN
CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c2C)c2cc(S(=O)(=O)N3CCOCC3)ccc21	ZINC000008778162	553143971	/nfs/dbraw/zinc/14/39/71/553143971.db2.gz	DCSBLAGHKAPPCV-IMRQLAEWSA-N	0	0	621.716	3.767	10	10		KHCERN
CCN1c2ccc(S(=O)(=O)N3CCOCC3)cc2/C(=C/c2cc(C)n(-c3ccc(N4CCOCC4)cc3)c2C)C1=O	ZINC000008778173	553143938	/nfs/dbraw/zinc/14/39/38/553143938.db2.gz	NPZPHBFJGJCUSQ-BRPDVVIDSA-N	0	0	576.719	3.859	10	10		KHCERN
CC(=O)c1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccc(N2CCOCC2)cc1	ZINC000017413935	561755148	/nfs/dbraw/zinc/75/51/48/561755148.db2.gz	ZPBZGZKHVGORRL-XYFQYJLHSA-N	0	0	596.688	3.540	10	10		KHCERN
CC(=O)c1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC[C@@H]1CCCO1)c1ccc(N2CCOCC2)cc1	ZINC000017413938	561755174	/nfs/dbraw/zinc/75/51/74/561755174.db2.gz	ZPBZGZKHVGORRL-IEWVHIKDSA-N	0	0	596.688	3.540	10	10		KHCERN
CC(=O)c1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC[C@H]1CCCO1)c1ccc(N2CCOCC2)cc1	ZINC000017413942	561755141	/nfs/dbraw/zinc/75/51/41/561755141.db2.gz	ZPBZGZKHVGORRL-HVIPQOSHSA-N	0	0	596.688	3.540	10	10		KHCERN
CC(=O)c1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC[C@H]1CCCO1)c1ccc(N2CCOCC2)cc1	ZINC000017413945	561755146	/nfs/dbraw/zinc/75/51/46/561755146.db2.gz	ZPBZGZKHVGORRL-DICHSLLOSA-N	0	0	596.688	3.540	10	10		KHCERN
COC(=O)[C@@H]1Cc2cccc(S(=O)(=O)N3[C@H](C)CN(c4ccc(OC(F)(F)F)cc4)C[C@@H]3C)c2C1	ZINC000095496293	553702487	/nfs/dbraw/zinc/70/24/87/553702487.db2.gz	DFHCYTYRLVDRPW-SOLBZPMBSA-N	0	0	512.550	3.761	10	10		KHCERN
COC(=O)[C@H]1Cc2cccc(S(=O)(=O)N3[C@H](C)CN(c4ccc(OC(F)(F)F)cc4)C[C@@H]3C)c2C1	ZINC000095496294	553702503	/nfs/dbraw/zinc/70/25/03/553702503.db2.gz	DFHCYTYRLVDRPW-JZXOWHBKSA-N	0	0	512.550	3.761	10	10		KHCERN
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(N(C)C)cc4)c(=O)n32)cc1	ZINC000096577299	562796624	/nfs/dbraw/zinc/79/66/24/562796624.db2.gz	ICNYBXXFBJLSLV-WHNPURCTSA-N	0	0	524.646	3.949	10	10		KHCERN
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(N(C)C)cc4)c(=O)n32)cc1	ZINC000096577300	562796633	/nfs/dbraw/zinc/79/66/33/562796633.db2.gz	ICNYBXXFBJLSLV-HPFVHPJRSA-N	0	0	524.646	3.949	10	10		KHCERN
COc1ccc(C(=O)N(CC(=O)Nc2nc(CC(=O)N3CCN(c4ccc(OC)cc4)CC3)cs2)CC(C)C)cc1	ZINC000098019554	554113012	/nfs/dbraw/zinc/11/30/12/554113012.db2.gz	NQLBQBQQTFVSRA-UHFFFAOYSA-N	0	0	579.723	3.789	10	10		KHCERN
COc1cc(/N=N\c2c(Cl)cc([N+](=O)[O-])cc2[N+](=O)[O-])c(NC(C)=O)cc1N(CCO)CCOC(C)=O	ZINC000100373521	193907373	/nfs/dbraw/zinc/90/73/73/193907373.db2.gz	PTFFWQCVPCXSOG-IZHYLOQSSA-N	0	0	538.901	3.901	10	10		KHCERN
O=C1C2=CC(=NNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C=C1COCCOCCOCCOCCOC2	ZINC000100736853	554461286	/nfs/dbraw/zinc/46/12/86/554461286.db2.gz	QWXPMOXJXQUNKI-WCWDXBQESA-N	0	0	506.468	3.721	10	10		KHCERN
COc1ccc(N2CCN(C(=O)CCc3nnc4n3c3ccccc3c(=O)n4CCc3ccccc3)CC2)cc1	ZINC000101532714	554795031	/nfs/dbraw/zinc/79/50/31/554795031.db2.gz	RHJCYUPZDRNRCO-UHFFFAOYSA-N	0	0	536.636	3.577	10	10		KHCERN
Cc1cn([C@@H]2O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H](O)[C@H]2N=[N+]=[N-])c(=O)[nH]c1=O	ZINC000140666246	562833235	/nfs/dbraw/zinc/83/32/35/562833235.db2.gz	UJSNBJFRRVDUSB-HIQYAUPDSA-N	0	0	525.565	3.791	10	10		KHCERN