smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C(Nc1nc(C2CCC2)n[nH]1)c1ccc2ccccc2c1O	ZINC000436958687	434182138	/nfs/dbraw/zinc/18/21/38/434182138.db2.gz	IYASPXGCIHJDNQ-UHFFFAOYSA-N	-1	2	308.341	3.183	10	0		DGAELM
O=C(Nc1n[nH]c(C2CCC2)n1)c1ccc2ccccc2c1O	ZINC000436958687	434182142	/nfs/dbraw/zinc/18/21/42/434182142.db2.gz	IYASPXGCIHJDNQ-UHFFFAOYSA-N	-1	2	308.341	3.183	10	0		DGAELM
O=C([O-])c1cc2cc(Br)cc(Br)c2[nH]1	ZINC000003748648	181044767	/nfs/dbraw/zinc/04/47/67/181044767.db2.gz	KZKSMNYAGBPYPP-UHFFFAOYSA-N	-1	2	318.952	3.391	10	0		DGAELM
O=C([O-])CCCCC(=O)Nc1cc(Cl)c(O)c(Cl)c1	ZINC000232388884	546276820	/nfs/dbraw/zinc/27/68/20/546276820.db2.gz	XJYQMLYNXUOXOB-UHFFFAOYSA-N	-1	2	306.145	3.283	10	0		DGAELM
CSc1ccc([C@H](c2ccccc2)C(C(=O)[O-])C(=O)O)cc1	ZINC000584650028	337380691	/nfs/dbraw/zinc/38/06/91/337380691.db2.gz	LIICFUSOJOWNQQ-AWEZNQCLSA-N	-1	2	316.378	3.326	10	0		DGAELM
Cc1cc(=O)[nH]c([C@H](C)[N@H+]2CC=C(c3cccs3)CC2)n1	ZINC000192595639	165298232	/nfs/dbraw/zinc/29/82/32/165298232.db2.gz	XNQXDSUDELUDGM-LBPRGKRZSA-N	-1	2	301.415	3.402	10	0		DGAELM
O=C(c1cc(O)c2ccccc2c1)N1CCC[C@H]1c1[nH]cc[nH+]1	ZINC000376137035	433675410	/nfs/dbraw/zinc/67/54/10/433675410.db2.gz	XLJJKHCHLRKDLD-HNNXBMFYSA-N	-1	2	307.353	3.246	10	0		DGAELM
Cc1cc(=O)[nH]c([C@@H](C)[N@H+]2CC=C(c3cccs3)CC2)n1	ZINC000192595629	165297961	/nfs/dbraw/zinc/29/79/61/165297961.db2.gz	XNQXDSUDELUDGM-GFCCVEGCSA-N	-1	2	301.415	3.402	10	0		DGAELM
O=C([O-])C(=O)C=C(O)c1ccc([C@@H]2CCCc3ccccc32)cc1	ZINC000028221876	431701513	/nfs/dbraw/zinc/70/15/13/431701513.db2.gz	LNMZEKFOSDKWOA-KRWDZBQOSA-N	-1	2	322.360	3.381	10	0		DGAELM
O=C([O-])c1ccccc1[S@](=O)Cc1ccc(Cl)s1	ZINC000037922850	182937334	/nfs/dbraw/zinc/93/73/34/182937334.db2.gz	OHWYLQMVPQNRDY-SFHVURJKSA-N	-1	2	300.788	3.408	10	0		DGAELM
Cc1cc(NCc2ccc(O)c(F)c2)nc(-c2cccnc2)[nH+]1	ZINC000150923161	432203955	/nfs/dbraw/zinc/20/39/55/432203955.db2.gz	MNTGBXDWKALMDH-UHFFFAOYSA-N	-1	2	310.332	3.304	10	0		DGAELM
O=C([O-])C(=O)C=C(O)c1ccc([C@H]2CCCc3ccccc32)cc1	ZINC000028221879	431702557	/nfs/dbraw/zinc/70/25/57/431702557.db2.gz	LNMZEKFOSDKWOA-QGZVFWFLSA-N	-1	2	322.360	3.381	10	0		DGAELM
O=C([O-])C(C(=O)O)[C@H](c1ccccc1)c1ccc(Cl)cc1	ZINC000584650080	337380684	/nfs/dbraw/zinc/38/06/84/337380684.db2.gz	VDZMKEWUVANBBZ-CYBMUJFWSA-N	-1	2	304.729	3.257	10	0		DGAELM
O=C([O-])C1(C(=O)O)CCC2(CCC(C(F)(F)F)CC2)CC1	ZINC000584650347	337380799	/nfs/dbraw/zinc/38/07/99/337380799.db2.gz	DYDZAACLRJFEDX-UHFFFAOYSA-N	-1	2	308.296	3.455	10	0		DGAELM
CSC1(CNC(=O)c2cc(F)c([O-])c(Cl)c2)CCC1	ZINC000194625582	201263549	/nfs/dbraw/zinc/26/35/49/201263549.db2.gz	HCNRTBRUNRSORP-UHFFFAOYSA-N	-1	2	303.786	3.200	10	0		DGAELM
O=C([O-])C(C(=O)O)[C@H](c1ccccc1)c1cccc(Cl)c1	ZINC000584650090	337380611	/nfs/dbraw/zinc/38/06/11/337380611.db2.gz	WFKXVELFICZDMZ-CYBMUJFWSA-N	-1	2	304.729	3.257	10	0		DGAELM
O=C([O-])c1cccc(-c2c(=O)[nH]c3cc(Cl)ccc3c2O)c1	ZINC000013775732	431569023	/nfs/dbraw/zinc/56/90/23/431569023.db2.gz	NAPWQZVKCGFTMY-UHFFFAOYSA-N	-1	2	315.712	3.252	10	0		DGAELM
CSc1ccc([C@@H](c2ccccc2)C(C(=O)[O-])C(=O)O)cc1	ZINC000584650031	337380604	/nfs/dbraw/zinc/38/06/04/337380604.db2.gz	LIICFUSOJOWNQQ-CQSZACIVSA-N	-1	2	316.378	3.326	10	0		DGAELM
C[C@@H](c1ccc(Br)s1)N1CCC[C@@H]1C(=O)[O-]	ZINC000003747066	181044667	/nfs/dbraw/zinc/04/46/67/181044667.db2.gz	ODONKPHBHPACRT-JGVFFNPUSA-N	-1	2	304.209	3.121	10	0		DGAELM
O=C([O-])C(C(=O)O)[C@@H](c1ccccc1)c1ccc(Cl)cc1	ZINC000584650081	337380658	/nfs/dbraw/zinc/38/06/58/337380658.db2.gz	VDZMKEWUVANBBZ-ZDUSSCGKSA-N	-1	2	304.729	3.257	10	0		DGAELM
Cc1cc(=O)[nH]c([C@H](C)[N@@H+]2CC[C@H](C(F)(F)F)C(C)(C)C2)n1	ZINC000192811729	432416236	/nfs/dbraw/zinc/41/62/36/432416236.db2.gz	ILILNYJSQSDUEV-QWRGUYRKSA-N	-1	2	317.355	3.462	10	0		DGAELM
Cc1cc(=O)[nH]c([C@@H](C)[N@@H+]2CC[C@H](C(F)(F)F)C(C)(C)C2)n1	ZINC000192811710	432417139	/nfs/dbraw/zinc/41/71/39/432417139.db2.gz	ILILNYJSQSDUEV-MNOVXSKESA-N	-1	2	317.355	3.462	10	0		DGAELM
O=C([O-])C(C(=O)O)[C@@H](c1ccccc1)c1cccc(Cl)c1	ZINC000584650091	337380595	/nfs/dbraw/zinc/38/05/95/337380595.db2.gz	WFKXVELFICZDMZ-ZDUSSCGKSA-N	-1	2	304.729	3.257	10	0		DGAELM