smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=NNc1nnc(SCC(C)C)[nH]1)c1ccc2ccccc2c1	ZINC000020468754	518469298	/nfs/dbraw/zinc/46/92/98/518469298.db2.gz	YJXGOIQJJMWTOF-DEDYPNTBSA-N	0	2	339.468	4.542	40	30		EJEBLN
Oc1c(Cl)cc(Cl)cc1/C=N/c1ccc(Br)cn1	ZINC000016513375	211910375	/nfs/dbraw/zinc/91/03/75/211910375.db2.gz	LGWRBVZRBCAYKL-FZSIALSZSA-N	0	2	346.011	4.607	40	30		EJEBLN
CC(C)OC(=S)Nc1ccc(Cl)c(/C=N\OC(C)(C)C)c1	ZINC000005811797	210540032	/nfs/dbraw/zinc/54/00/32/210540032.db2.gz	RCXQHLSNKCYCLP-MFOYZWKCSA-N	0	2	328.865	4.611	40	30	investigational	EJEBLN
O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc(Oc3ccccc3)cc2)c1	ZINC000005378020	563530487	/nfs/dbraw/zinc/53/04/87/563530487.db2.gz	VVAOHMGBAKHHAW-DEDYPNTBSA-N	0	2	334.331	4.843	40	30		EJEBLN
COc1c2ccoc2cc(O)c1C(=O)/C=C\c1ccc(Cl)cc1	ZINC000013409814	563698084	/nfs/dbraw/zinc/69/80/84/563698084.db2.gz	KVPPJWSRECHASD-DAXSKMNVSA-N	0	2	328.751	4.697	40	30		EJEBLN
COc1c2ccoc2cc(O)c1C(=O)/C=C/c1ccc(Cl)cc1	ZINC000005675295	563545087	/nfs/dbraw/zinc/54/50/87/563545087.db2.gz	KVPPJWSRECHASD-QPJJXVBHSA-N	0	2	328.751	4.697	40	30		EJEBLN
Cc1cc(/C=[NH+]/Cc2ccc(C(=O)[O-])cc2)c(C)n1-c1cccc(C)c1	ZINC000408760977	563996932	/nfs/dbraw/zinc/99/69/32/563996932.db2.gz	BJAHKANOSCCMCQ-OEAKJJBVSA-N	0	2	346.430	4.720	40	30		EJEBLN
N#Cc1c(/N=C\c2cc(Cl)cc(Cl)c2O)sc2c1CCC2	ZINC000101503015	219129311	/nfs/dbraw/zinc/12/93/11/219129311.db2.gz	ZLCCXOOZFJEICE-GXHLCREISA-N	0	2	337.231	4.871	40	30		EJEBLN
CC(C)OC(=S)Nc1ccc(Cl)c(/C=N/OC(C)(C)C)c1	ZINC000016957942	563827264	/nfs/dbraw/zinc/82/72/64/563827264.db2.gz	RCXQHLSNKCYCLP-RQZCQDPDSA-N	0	2	328.865	4.611	40	30		EJEBLN
O=[N+]([O-])c1cc(/C=N/c2ccc(Oc3ccccc3)cc2)ccc1O	ZINC000409213380	564011100	/nfs/dbraw/zinc/01/11/00/564011100.db2.gz	UAPYJWFSTXMMQP-DEDYPNTBSA-N	0	2	334.331	4.843	40	30		EJEBLN
O=C(C=C(O)c1ccccc1)C=C(c1ccccc1)c1ccccc1	ZINC000004705801	526314791	/nfs/dbraw/zinc/31/47/91/526314791.db2.gz	FNRLWUWXUYMMSE-UHFFFAOYSA-N	0	2	326.395	4.960	40	30		EJEBLN
CCN(CC)c1ccc(Cl)cc1/N=C/c1cc([N+](=O)[O-])ccc1O	ZINC000059129008	563947711	/nfs/dbraw/zinc/94/77/11/563947711.db2.gz	KSHZIONFSIOWOY-YBFXNURJSA-N	0	2	347.802	4.551	40	30		EJEBLN
CCn1c(=O)c(/C=N/c2cccc3ccccc32)c(O)c2ccccc21	ZINC000100192855	219094395	/nfs/dbraw/zinc/09/43/95/219094395.db2.gz	IOJIGQGWOGCITE-OEAKJJBVSA-N	0	2	342.398	4.631	40	30		EJEBLN
C/C(=N\c1ccc2ccccc2c1)c1c(O)c2ccccc2n(C)c1=O	ZINC000100362596	219097690	/nfs/dbraw/zinc/09/76/90/219097690.db2.gz	BOTABIYYZCCFBS-OEAKJJBVSA-N	0	2	342.398	4.538	40	30		EJEBLN
Cc1cccc(/N=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2O)c1	ZINC000016348985	563809368	/nfs/dbraw/zinc/80/93/68/563809368.db2.gz	MRZNYKGTYSRAPB-HYARGMPZSA-N	0	2	346.386	4.950	40	30		EJEBLN
CCn1c(=O)c(/C=N/c2ccc3ccccc3c2)c(O)c2ccccc21	ZINC000100192845	219094161	/nfs/dbraw/zinc/09/41/61/219094161.db2.gz	SIAKXGPUKZPDLW-OEAKJJBVSA-N	0	2	342.398	4.631	40	30		EJEBLN
Cc1cc(/C=N/c2cc([N+](=O)[O-])ccc2O)c(C)n1-c1cccc(C)c1	ZINC000408761445	257889050	/nfs/dbraw/zinc/88/90/50/257889050.db2.gz	KHRFMABPLFELFS-CIAFOILYSA-N	0	2	349.390	4.767	40	30		EJEBLN
CSc1ccccc1N=CC1C(=O)N(c2ccc(C)cc2)N=C1C	ZINC000005942551	563554671	/nfs/dbraw/zinc/55/46/71/563554671.db2.gz	GHUPSBNKNMBCSA-UDWIEESQSA-N	0	2	337.448	4.667	40	30		EJEBLN
Cc1ccc(/N=C/c2c(C)c(Cl)c(C)c([N+](=O)[O-])c2O)c(C)c1	ZINC000000061806	563971402	/nfs/dbraw/zinc/97/14/02/563971402.db2.gz	RVKMKDSFVJPHOE-UFWORHAWSA-N	0	2	332.787	4.938	40	30		EJEBLN
CCOc1ccc([C@H](/C(Cl)=N\O)C(Cl)(Cl)Cl)cc1	ZINC000104132290	204097248	/nfs/dbraw/zinc/09/72/48/204097248.db2.gz	AYJXJPOOYRWSQH-PQDUMBNFSA-N	0	2	331.026	4.566	40	30		EJEBLN
O=[N+]([O-])c1cccc(/C=N/c2ccc(Oc3ccccc3)cc2)c1O	ZINC000409095089	564009631	/nfs/dbraw/zinc/00/96/31/564009631.db2.gz	BHUWXJXKXRBOJS-DEDYPNTBSA-N	0	2	334.331	4.843	40	30		EJEBLN
O=C([O-])c1ccc(COc2ccccc2/C=[NH+]\C2CCCCC2)cc1	ZINC000408959662	564008268	/nfs/dbraw/zinc/00/82/68/564008268.db2.gz	CSMYPAJKTCLMSJ-HMAPJEAMSA-N	0	2	337.419	4.715	40	30		EJEBLN
Oc1c(Cl)cc(Cl)cc1/C=N\c1ccc(Br)cn1	ZINC000103808924	219325016	/nfs/dbraw/zinc/32/50/16/219325016.db2.gz	LGWRBVZRBCAYKL-BNCCVWRVSA-N	0	2	346.011	4.607	40	30		EJEBLN
CCOc1ccc([C@H](/C(Cl)=N/O)C(Cl)(Cl)Cl)cc1	ZINC000104132291	204096756	/nfs/dbraw/zinc/09/67/56/204096756.db2.gz	AYJXJPOOYRWSQH-UIOUTNAGSA-N	0	2	331.026	4.566	40	30		EJEBLN
O=[N+]([O-])c1cccc(/C=N/c2cc(C(F)(F)F)ccc2Cl)c1O	ZINC000008376900	563628348	/nfs/dbraw/zinc/62/83/48/563628348.db2.gz	CJHMCHFFEAPUBJ-FBCYGCLPSA-N	0	2	344.676	4.723	40	30		EJEBLN
CCOc1ccc([C@@H](/C(Cl)=N/O)C(Cl)(Cl)Cl)cc1	ZINC000104132287	219349406	/nfs/dbraw/zinc/34/94/06/219349406.db2.gz	AYJXJPOOYRWSQH-MYMQZEFKSA-N	0	2	331.026	4.566	40	30		EJEBLN
O=[N+]([O-])c1cc(/C=N/c2ccc(Nc3ccccc3)cc2)ccc1O	ZINC000408962852	564008342	/nfs/dbraw/zinc/00/83/42/564008342.db2.gz	KHEQGAFLKFEZNZ-DEDYPNTBSA-N	0	2	333.347	4.795	40	30		EJEBLN
Oc1ccc(/C=N/c2ccc(O)c(-c3nc4ccccc4o3)c2)cc1	ZINC000003114486	564155237	/nfs/dbraw/zinc/15/52/37/564155237.db2.gz	GUNJCFKRPUEWSK-CIAFOILYSA-N	0	2	330.343	4.657	40	30		EJEBLN
Cc1cc(/C=N/c2ccc(Cl)cc2Cl)c(O)c([N+](=O)[O-])c1	ZINC000003153324	201557941	/nfs/dbraw/zinc/55/79/41/201557941.db2.gz	WPZJZZYKNBLPFX-REZTVBANSA-N	0	2	325.151	4.666	40	30		EJEBLN
O=[N+]([O-])c1cccc(/C=N/c2ccc(Nc3ccccc3)cc2)c1O	ZINC000409100553	564009937	/nfs/dbraw/zinc/00/99/37/564009937.db2.gz	USBCVMUNZOLVDL-DEDYPNTBSA-N	0	2	333.347	4.795	40	30		EJEBLN
CCOc1ccc([C@@H](/C(Cl)=N\O)C(Cl)(Cl)Cl)cc1	ZINC000104132285	219349541	/nfs/dbraw/zinc/34/95/41/219349541.db2.gz	AYJXJPOOYRWSQH-RKMZRFOKSA-N	0	2	331.026	4.566	40	30		EJEBLN