smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@H]1O[C@H](C)[C@H]2O[C@@]3(O)CC(=O)c4c(O)c5c6c7c4c3c3c4c(c(O)c1c32)C(=O)C[C@](O)(O[C@@H]6[C@@H](C)O[C@@H]5C)c47	ZINC000004095732	560193551	/nfs/dbraw/zinc/19/35/51/560193551.db2.gz	HNUPXDLGAHSVEQ-YSPTYUJLSA-N	0	0	546.528	3.969	10	5	in-vitro	KHBERN
O=C(CC1=N[C@H]2NN(c3ccccc3)C(=O)C2=C1CC(=O)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1	ZINC000005664080	552506259	/nfs/dbraw/zinc/50/62/59/552506259.db2.gz	IQQSDXVGSYKINL-SANMLTNESA-N	0	0	525.477	3.978	10	5		KHBERN
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4OC)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	ZINC000006545185	552598200	/nfs/dbraw/zinc/59/82/00/552598200.db2.gz	IQMXQFIMVJRLGF-SUAMDDGLSA-N	0	0	605.625	3.992	10	5		KHBERN
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4OC)o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	ZINC000006545188	552598185	/nfs/dbraw/zinc/59/81/85/552598185.db2.gz	IQMXQFIMVJRLGF-MFCBUNOESA-N	0	0	605.625	3.992	10	5		KHBERN
O=C(CCSc1nnc(-c2cccc([N+](=O)[O-])c2)n1-c1ccccc1)Nc1ccc2c(c1)C(=O)NC2=O	ZINC000020290932	553635359	/nfs/dbraw/zinc/63/53/59/553635359.db2.gz	NMZRXPWZGGZKRE-UHFFFAOYSA-N	0	0	514.523	3.847	10	5		KHBERN
O=[N+]([O-])c1cccn1CC(I)=C(I)I	ZINC000027636693	561874589	/nfs/dbraw/zinc/87/45/89/561874589.db2.gz	WLJBGCNGISKOSI-UHFFFAOYSA-N	0	0	529.841	3.870	10	5		KHBERN
O=[N+]([O-])c1ccn(CC(I)=C(I)I)c1	ZINC000027636697	561874641	/nfs/dbraw/zinc/87/46/41/561874641.db2.gz	MONHCOLYIATZHH-UHFFFAOYSA-N	0	0	529.841	3.870	10	5		KHBERN
COc1cccc(NC(=O)C(=O)Cc2nc3cc([N+](=O)[O-])ccc3nc2C(=O)Nc2ccccc2OC)c1	ZINC000048547666	554322492	/nfs/dbraw/zinc/32/24/92/554322492.db2.gz	SMZGGEBVVNYHNA-UHFFFAOYSA-N	0	0	515.482	3.558	10	5		KHBERN
COc1ccc(C(OC[C@H]2O[C@@H](Oc3ccccc3[N+](=O)[O-])[C@H](O)[C@@H](O)[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	ZINC000077311670	553663051	/nfs/dbraw/zinc/66/30/51/553663051.db2.gz	ZSXITDFCUKKDPF-UNKWROQRSA-N	0	0	603.624	3.807	10	5	in-vitro	KHBERN
COc1ccc(C(OC[C@H]2O[C@H](Oc3ccc([N+](=O)[O-])cc3)[C@@H](O)[C@@H](O)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1	ZINC000077311673	553663043	/nfs/dbraw/zinc/66/30/43/553663043.db2.gz	HDYNGPMBIYWMHW-KQLGDFJMSA-N	0	0	603.624	3.807	10	5	in-vitro	KHBERN
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@H]1Oc1ccc([N+](=O)[O-])cc1	ZINC000077311757	553663033	/nfs/dbraw/zinc/66/30/33/553663033.db2.gz	XMIMZFONVZYHON-NYDDOVQGSA-N	0	0	584.625	3.934	10	5	in-vitro	KHBERN
COC(=O)[C@H]1O[C@@H](Oc2ccc3ccc4cccc5ccc2c3c45)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000077312709	553663943	/nfs/dbraw/zinc/66/39/43/553663943.db2.gz	KZBPZFFPNOHQTP-BNZCWLHNSA-N	0	0	534.517	3.656	10	5	in-vitro	KHBERN
CC(=O)OC[C@H]1O[C@H](O[C@H]2[C@@H]3O[C@@H](c4ccccc4)OC[C@H]3O[C@H](Oc3ccc([N+](=O)[O-])cc3)[C@H]2OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000094313174	553696873	/nfs/dbraw/zinc/69/68/73/553696873.db2.gz	YOJSXOHWISYBIC-OVAALCINSA-N	0	0	823.757	3.507	10	5		KHBERN
CC(=O)OC[C@H]1O[C@H](O[C@H]2[C@@H]3O[C@H](c4ccccc4)OC[C@H]3O[C@H](Oc3ccc([N+](=O)[O-])cc3)[C@H]2OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000094313175	553696908	/nfs/dbraw/zinc/69/69/08/553696908.db2.gz	YOJSXOHWISYBIC-WFCXLCEXSA-N	0	0	823.757	3.507	10	5		KHBERN
CC[C@@H](C(=O)Nc1ccc(OC)c(OC)c1)n1c2ccccc2c(=O)n(-c2cccc([N+](=O)[O-])c2)c1=O	ZINC000096203449	553727760	/nfs/dbraw/zinc/72/77/60/553727760.db2.gz	RMVMDYRVWMKKNZ-FQEVSTJZSA-N	0	0	504.499	3.668	10	5		KHBERN
CC[C@H](C(=O)Nc1ccc(OC)c(OC)c1)n1c2ccccc2c(=O)n(-c2cccc([N+](=O)[O-])c2)c1=O	ZINC000096203450	553727763	/nfs/dbraw/zinc/72/77/63/553727763.db2.gz	RMVMDYRVWMKKNZ-HXUWFJFHSA-N	0	0	504.499	3.668	10	5		KHBERN
O=[N+]([O-])c1ccccc1O[C@@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](O)[C@H](O)[C@H]1O	ZINC000100052867	554195185	/nfs/dbraw/zinc/19/51/85/554195185.db2.gz	SUCAEOBOBJPBKG-HBMYTODVSA-N	0	0	543.572	3.790	10	5		KHBERN
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc([N+](=O)[O-])cc4)c(=O)n32)cc1	ZINC000101578177	562811313	/nfs/dbraw/zinc/81/13/13/562811313.db2.gz	ODHDEQIFSCTEKQ-ZDQFFALBSA-N	0	0	526.574	3.791	10	5		KHBERN
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc([N+](=O)[O-])cc4)c(=O)n32)cc1	ZINC000101578182	562811316	/nfs/dbraw/zinc/81/13/16/562811316.db2.gz	ODHDEQIFSCTEKQ-QKSFETHESA-N	0	0	526.574	3.791	10	5		KHBERN
O=C(CN(CCN1CCOCC1)C(=O)c1cccs1)N1N=C(c2ccc(F)cc2)C[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000103360983	555364900	/nfs/dbraw/zinc/36/49/00/555364900.db2.gz	PSACHCVVKQICRF-VWLOTQADSA-N	0	0	565.627	3.948	10	5		KHBERN
O=C(CN(CCN1CCOCC1)C(=O)c1cccs1)N1N=C(c2ccc(F)cc2)C[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000103360985	555364953	/nfs/dbraw/zinc/36/49/53/555364953.db2.gz	PSACHCVVKQICRF-RUZDIDTESA-N	0	0	565.627	3.948	10	5		KHBERN
O=C(CC1=N[C@@H]2NN(c3ccccc3)C(=O)C2=C1CC(=O)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1	ZINC000105429690	571404796	/nfs/dbraw/zinc/40/47/96/571404796.db2.gz	IQQSDXVGSYKINL-AREMUKBSSA-N	0	0	525.477	3.978	10	5		KHBERN
[NH3+][C@@H](Cc1cc(I)c(Oc2cccc([N+](=O)[O-])c2)c(I)c1)C(=O)[O-]	ZINC000169346232	562861731	/nfs/dbraw/zinc/86/17/31/562861731.db2.gz	IMMAGODRQNPGJT-ZDUSSCGKSA-N	0	0	554.078	3.551	10	5		KHBERN
CN(C[C@@H]1COC(C)(C)O1)C(=O)c1cc(-c2cc(C(=O)N(C)C[C@@H]3COC(C)(C)O3)cc([N+](=O)[O-])c2)cc([N+](=O)[O-])c1	ZINC000252484167	572261602	/nfs/dbraw/zinc/26/16/02/572261602.db2.gz	FQHRDVJGSWJNBF-DNQXCXABSA-N	0	0	586.598	3.617	10	5		KHBERN
CN(C[C@@H]1COC(C)(C)O1)C(=O)c1cc(-c2cc(C(=O)N(C)C[C@H]3COC(C)(C)O3)cc([N+](=O)[O-])c2)cc([N+](=O)[O-])c1	ZINC000252484168	572261641	/nfs/dbraw/zinc/26/16/41/572261641.db2.gz	FQHRDVJGSWJNBF-PSWAGMNNSA-N	0	0	586.598	3.617	10	5		KHBERN
CN(C[C@H]1COC(C)(C)O1)C(=O)c1cc(-c2cc(C(=O)N(C)C[C@H]3COC(C)(C)O3)cc([N+](=O)[O-])c2)cc([N+](=O)[O-])c1	ZINC000252484169	572261575	/nfs/dbraw/zinc/26/15/75/572261575.db2.gz	FQHRDVJGSWJNBF-ZEQRLZLVSA-N	0	0	586.598	3.617	10	5		KHBERN