smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1ccc(CN[C@@H]2CCS(=O)(=O)C2)cc1	ZINC000083368498	384510434	/nfs/dbraw/zinc/51/04/34/384510434.db2.gz	ZRQOLFGWDQLOPD-LLVKDONJSA-N	0	1	240.328	0.546	40	10		BCCBMN
CN(C)c1ccc([C@@H]2C[C@H](N)NN2)cc1	ZINC000096125998	384436965	/nfs/dbraw/zinc/43/69/65/384436965.db2.gz	IYMQPNUPKSZZTA-WDEREUQCSA-N	0	1	206.293	0.576	40	10		BCCBMN
CCOC(=O)[C@](C)(N=Nc1nn[nH]n1)C(C)=O	ZINC000104167731	170282668	/nfs/dbraw/zinc/28/26/68/170282668.db2.gz	KFBAKZZREFWIPD-WLDSJTMESA-N	0	1	240.223	0.194	40	10		BCCBMN
CN(C)[N+](=O)[N-]N1C(=O)c2ccccc2C1=O	ZINC000104229949	172353792	/nfs/dbraw/zinc/35/37/92/172353792.db2.gz	VANZHINAAKVNMD-SDNWHVSQSA-N	0	1	234.215	0.637	40	10		BCCBMN
CN1C(=O)NC(=O)/C(=C\N2CCCCC2)C1=O	ZINC000408529047	383941763	/nfs/dbraw/zinc/94/17/63/383941763.db2.gz	GUSFSWMBTMMODY-BQYQJAHWSA-N	0	1	237.259	0.064	40	10		BCCBMN
Cc1cccc(C=C2C(=O)NC(=O)NC2=O)c1	ZINC000001621519	342706403	/nfs/dbraw/zinc/70/64/03/342706403.db2.gz	JZXHTWPQBJLZIU-UHFFFAOYSA-N	0	1	230.223	0.744	40	10		BCCBMN
C[C@H]1CN(C(=O)Cc2ccc(N)cc2)CCN1	ZINC000225395418	177218045	/nfs/dbraw/zinc/21/80/45/177218045.db2.gz	RLGNRDGAVNHIMY-JTQLQIEISA-N	0	1	233.315	0.632	40	10		BCCBMN
O=c1[nH]cnc2[nH]c(N=NSCCO)nc21	ZINC000001678768	183011810	/nfs/dbraw/zinc/01/18/10/183011810.db2.gz	RLGCLJCDVRKKQA-OUKQBFOZSA-N	0	1	240.248	0.370	40	10		BCCBMN
CN1CCN(c2cc3c(cc2N)OCO3)CC1	ZINC000217726392	388380075	/nfs/dbraw/zinc/38/00/75/388380075.db2.gz	NRCZHYFJQTZULG-UHFFFAOYSA-N	0	1	235.287	0.749	40	10		BCCBMN
Cc1cc(/C=C2\NC(=O)NC2=O)c(C)n1C	ZINC000013799737	346965309	/nfs/dbraw/zinc/96/53/09/346965309.db2.gz	DYOXCSCRKLLVMT-UITAMQMPSA-N	0	1	219.244	0.822	40	10		BCCBMN
CN(C)[N+](=O)[N-]N1C(=O)c2ccccc2C1=O	ZINC000001582611	172353210	/nfs/dbraw/zinc/35/32/10/172353210.db2.gz	VANZHINAAKVNMD-KAMYIIQDSA-N	0	1	234.215	0.637	40	10		BCCBMN
C[C@@H]1CN(C(=O)Cc2ccc(N)cc2)CCN1	ZINC000188381319	176248787	/nfs/dbraw/zinc/24/87/87/176248787.db2.gz	RLGNRDGAVNHIMY-SNVBAGLBSA-N	0	1	233.315	0.632	40	10		BCCBMN
O=C1NC(=O)C(=CCc2ccccc2)C(=O)N1	ZINC000001638342	342706471	/nfs/dbraw/zinc/70/64/71/342706471.db2.gz	OQEVKWNFYUSHKF-UHFFFAOYSA-N	0	1	230.223	0.522	40	10		BCCBMN
CN1C(=O)NC(=O)C(=CNc2ccccn2)C1=O	ZINC000408526344	136207552	/nfs/dbraw/zinc/20/75/52/136207552.db2.gz	BAZUFTFTGPWSQF-VOTSOKGWSA-N	0	1	246.226	0.086	40	10		BCCBMN
N#[N+]C=C([O-])COC(=O)c1ccccc1	ZINC000003954057	183317946	/nfs/dbraw/zinc/31/79/46/183317946.db2.gz	GMJMNKVTGUOZQW-UHFFFAOYSA-N	0	1	204.185	0.713	40	10	in-vitro	BCCBMN
CCOC(=O)[C@@](C)(N=Nc1nn[nH]n1)C(C)=O	ZINC000104167734	170260444	/nfs/dbraw/zinc/26/04/44/170260444.db2.gz	KFBAKZZREFWIPD-ILETWAPCSA-N	0	1	240.223	0.194	40	10		BCCBMN
CCOC(=O)[C@](C)(N=Nc1nn[nH]n1)C(C)=O	ZINC000104167726	170283203	/nfs/dbraw/zinc/28/32/03/170283203.db2.gz	KFBAKZZREFWIPD-BNAPCTMISA-N	0	1	240.223	0.194	40	10		BCCBMN
O=c1[nH]cnc2[nH]c(N=NSCCO)nc21	ZINC000104368871	183088335	/nfs/dbraw/zinc/08/83/35/183088335.db2.gz	RLGCLJCDVRKKQA-SEYXRHQNSA-N	0	1	240.248	0.783	40	10		BCCBMN
CN(C)c1ccc([C@@H]2C[C@@H](N)NN2)cc1	ZINC000096126001	384437046	/nfs/dbraw/zinc/43/70/46/384437046.db2.gz	IYMQPNUPKSZZTA-QWRGUYRKSA-N	0	1	206.293	0.576	40	10		BCCBMN
CN(C)c1ccc([C@H]2C[C@@H](N)NN2)cc1	ZINC000096126003	384437602	/nfs/dbraw/zinc/43/76/02/384437602.db2.gz	IYMQPNUPKSZZTA-MNOVXSKESA-N	0	1	206.293	0.576	40	10		BCCBMN
CCOC(=O)[C@@](C)(N=Nc1nn[nH]n1)C(C)=O	ZINC000104167738	170260564	/nfs/dbraw/zinc/26/05/64/170260564.db2.gz	KFBAKZZREFWIPD-IJTFOSHNSA-N	0	1	240.223	0.194	40	10		BCCBMN
CCc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1	ZINC000005341610	342762243	/nfs/dbraw/zinc/76/22/43/342762243.db2.gz	SCFMHXCFISBWNT-UHFFFAOYSA-N	0	1	244.250	0.998	40	10		BCCBMN
CN(C)c1ccc([C@H]2C[C@H](N)NN2)cc1	ZINC000096125999	384438271	/nfs/dbraw/zinc/43/82/71/384438271.db2.gz	IYMQPNUPKSZZTA-GHMZBOCLSA-N	0	1	206.293	0.576	40	10		BCCBMN
Nc1ccc(CN[C@H]2CCS(=O)(=O)C2)cc1	ZINC000083368499	384511562	/nfs/dbraw/zinc/51/15/62/384511562.db2.gz	ZRQOLFGWDQLOPD-NSHDSACASA-N	0	1	240.328	0.546	40	10		BCCBMN
CCS(=O)(=O)c1ccc([O-])[nH]c1=O	ZINC000217756707	387551448	/nfs/dbraw/zinc/55/14/48/387551448.db2.gz	AQLHTCGCWLPKSF-UHFFFAOYSA-N	0	1	203.219	0.286	40	10		BCCBMN
CCn1cccc1C=C1C(=O)NC(=O)NC1=O	ZINC000408931092	346348633	/nfs/dbraw/zinc/34/86/33/346348633.db2.gz	HBWNQUASETWAGZ-UHFFFAOYSA-N	0	1	233.227	0.257	40	10		BCCBMN