smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(-n2nc(-c3ccccc3)c(C=O)c2/[NH+]=C/N(C)C)cc1	ZINC000102402131	204037317	/nfs/dbraw/zinc/03/73/17/204037317.db2.gz	XRVSVIDKIJKKGT-KGENOOAVSA-N	1	2	348.406	3.582	1	30		EHEFLO
Cc1ccc(Oc2ncccc2/C(=N/O)n2cc[nH+]c2)c2c1CCC2	ZINC000072184293	203183599	/nfs/dbraw/zinc/18/35/99/203183599.db2.gz	CGGCEIPJWBITCW-PYCFMQQDSA-N	1	2	334.379	3.552	1	30		EHEFLO
CCCn1c(CCc2ccccc2)[nH+]c2cc(/C=C/C(=O)NO)ccc21	ZINC000034578100	202273347	/nfs/dbraw/zinc/27/33/47/202273347.db2.gz	IKIBXHADESLBBT-JLHYYAGUSA-N	1	2	349.434	3.750	1	30		EHEFLO
COc1ccc2c(c1)O[C@H](c1ccc(C#N)cc1)C[C@@H]2n1cc[nH+]c1	ZINC000071295758	203091240	/nfs/dbraw/zinc/09/12/40/203091240.db2.gz	KUJNSKVJMZIYFO-OALUTQOASA-N	1	2	331.375	3.877	1	30		EHEFLO
Cc1cn(/C(=N\O)c2ccc(Oc3ccc(Cl)cc3)nc2)c[nH+]1	ZINC000072103255	203162588	/nfs/dbraw/zinc/16/25/88/203162588.db2.gz	KIZNHYLWMGLBOA-SILNSSARSA-N	1	2	328.759	3.716	1	30		EHEFLO
Cc1ccc(-c2nn(-c3ccccc3)c(/[NH+]=C/N(C)C)c2C=O)cc1	ZINC000102770371	204048600	/nfs/dbraw/zinc/04/86/00/204048600.db2.gz	KZMJFJRCOXMZKT-KGENOOAVSA-N	1	2	332.407	3.882	1	30		EHEFLO
COc1ccc(-c2nn(-c3ccccc3)c(/[NH+]=C/N(C)C)c2C=O)cc1	ZINC000102409402	219201335	/nfs/dbraw/zinc/20/13/35/219201335.db2.gz	UTYJOJIFBBFTJC-KGENOOAVSA-N	1	2	348.406	3.582	1	30		EHEFLO
Cc1cn(/C(=N\O)c2ccc(C)nc2Oc2cccc(F)c2)c[nH+]1	ZINC000072184214	216067417	/nfs/dbraw/zinc/06/74/17/216067417.db2.gz	YIJKIZHBDNBAAF-PGMHBOJBSA-N	1	2	326.331	3.510	1	30		EHEFLO
Cc1n[nH]cc1-c1c[nH+]c(N)c(O[C@@H](C)c2cc(F)ccc2C#N)c1	ZINC000103249704	219275660	/nfs/dbraw/zinc/27/56/60/219275660.db2.gz	JKWWIWXOYXZTPH-NSHDSACASA-N	1	2	337.358	3.513	1	30		EHEFLO
CSc1ccc(Oc2nc(C)ccc2/C(=N/O)n2cc[nH+]c2)cc1	ZINC000072184000	216067049	/nfs/dbraw/zinc/06/70/49/216067049.db2.gz	JUOZIOFPJFDRQC-SILNSSARSA-N	1	2	340.408	3.785	1	30		EHEFLO
N#Cc1ccc(-c2oc3ccccc3c(=O)c2Cn2cc[nH+]c2)cc1	ZINC000036088224	213062137	/nfs/dbraw/zinc/06/21/37/213062137.db2.gz	IOBDYJIIOAQKGQ-UHFFFAOYSA-N	1	2	327.343	3.576	1	30	in-vivo	EHEFLO
CC[N+](C)(CC)CCS/C(=N\O)C(=O)c1ccc(Cl)cc1	ZINC000029409809	212666132	/nfs/dbraw/zinc/66/61/32/212666132.db2.gz	ASHJREJDVZMCFO-UHFFFAOYSA-O	1	2	329.873	3.530	1	30		EHEFLO
COc1cc(O)c(C(=O)/C=C/c2ccccc2)cc1C[NH+]1CCCC1	ZINC000040836322	213391941	/nfs/dbraw/zinc/39/19/41/213391941.db2.gz	JXKOILZIXHUTSK-MDZDMXLPSA-N	1	2	337.419	3.893	1	30		EHEFLO
Cc1cn(/C(=N\O)c2ccc(C)nc2Oc2ccc(C)cc2C)c[nH+]1	ZINC000072102293	216007914	/nfs/dbraw/zinc/00/79/14/216007914.db2.gz	IJSYBIACSKGQLM-PYCFMQQDSA-N	1	2	336.395	3.988	1	30		EHEFLO
C=CCc1cc(C)ccc1OC[C@H](O)Cn1c(C)[nH+]c2ccccc21	ZINC000000110123	209428287	/nfs/dbraw/zinc/42/82/87/209428287.db2.gz	NTALOGZKDYZRFL-GOSISDBHSA-N	1	2	336.435	3.822	1	30		EHEFLO
COc1ccc([C@@H]2[C@@H](C#N)c3ccccc3C(=[NH2+])C2(C#N)C#N)cc1	ZINC000169295756	226238526	/nfs/dbraw/zinc/23/85/26/226238526.db2.gz	UHRDWAYOAGFPRW-ZWKOTPCHSA-N	1	2	326.359	3.501	1	30		EHEFLO
COc1cccc(Oc2cc(Cn3cc[nH+]c3)ccc2C#N)c1OC	ZINC000000023675	581100229	/nfs/dbraw/zinc/10/02/29/581100229.db2.gz	KISBCVMWQAXCRV-UHFFFAOYSA-N	1	2	335.363	3.613	1	30		EHEFLO
N#Cc1ccc(Oc2ccc3c(Cn4cc[nH+]c4)cc(=O)oc3c2)cc1	ZINC000066124327	215014170	/nfs/dbraw/zinc/01/41/70/215014170.db2.gz	UPOIFXTXEVEBSE-UHFFFAOYSA-N	1	2	343.342	3.702	1	30		EHEFLO
CC1=CCC[C@H]2[C@@H](C)[C@@](C)(C=C3C(=O)C(=O)CC([NH3+])C3=O)CC[C@]12C	ZINC000101824703	219166347	/nfs/dbraw/zinc/16/63/47/219166347.db2.gz	YSBFGMTUOBCPDD-NEGFDYCVSA-N	1	2	343.467	3.982	1	30		EHEFLO
C[C@H]1Oc2ccccc2/C(=N/OCc2ccccc2)[C@H]1n1cc[nH+]c1	ZINC000066112495	215014737	/nfs/dbraw/zinc/01/47/37/215014737.db2.gz	PNJQERKAHHQSSL-XEFIPWMDSA-N	1	2	333.391	3.826	1	30		EHEFLO
Cc1cccc(NC(=O)C[NH+]2CCC(c3ccccc3C#N)CC2)c1	ZINC000028604399	212626936	/nfs/dbraw/zinc/62/69/36/212626936.db2.gz	QYZNMIXMUJRKLL-UHFFFAOYSA-N	1	2	333.435	3.685	1	30		EHEFLO
COc1ccc(O)c(C(=N[C@H](C)Cc2c[nH]c[nH+]2)c2ccccc2)c1	ZINC000027325354	212553885	/nfs/dbraw/zinc/55/38/85/212553885.db2.gz	XBCPVDFKYVLWJJ-RABPHWAWSA-N	1	2	335.407	3.593	1	30		EHEFLO
CCCCc1[nH+]c2cc(/C=C/C(=O)NO)ccc2n1CCC(C)C	ZINC000072118448	216012462	/nfs/dbraw/zinc/01/24/62/216012462.db2.gz	XMNBQICHVGUYBQ-CSKARUKUSA-N	1	2	329.444	3.944	1	30		EHEFLO
C[C@H]1Oc2ccccc2/C(=N/OCc2ccccc2)[C@@H]1n1cc[nH+]c1	ZINC000066112497	215014248	/nfs/dbraw/zinc/01/42/48/215014248.db2.gz	PNJQERKAHHQSSL-HSEUQCPUSA-N	1	2	333.391	3.826	1	30		EHEFLO