smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)N1CCCN(Cc2ccc(-c3nc(-c4ccncc4)cc(=O)[n-]3)cc2)CC1	ZINC000048175496	568432346	/nfs/dbraw/zinc/43/23/46/568432346.db2.gz	NIEGSTQUXCVNPC-UHFFFAOYSA-N	-1	3	403.486	2.553	10	0		HFAEHM
N[C@H](C(=O)[O-])[C@@H](O)c1ccc(OC(=O)c2ccccc2)c(OC(=O)c2ccccc2)c1	ZINC000252484114	568752073	/nfs/dbraw/zinc/75/20/73/568752073.db2.gz	FOZXGAQMHIDPAD-PMACEKPBSA-N	-1	3	421.405	2.570	10	0		HFAEHM
N[C@@H](C(=O)[O-])[C@H](O)c1ccc(OC(=O)c2ccccc2)c(OC(=O)c2ccccc2)c1	ZINC000252484117	568752015	/nfs/dbraw/zinc/75/20/15/568752015.db2.gz	FOZXGAQMHIDPAD-WOJBJXKFSA-N	-1	3	421.405	2.570	10	0		HFAEHM
Cc1cccc([O-])c1NC(=O)c1cnn2c1C[C@H](CNC(=O)c1cccnc1)CC2	ZINC000583623090	560776587	/nfs/dbraw/zinc/77/65/87/560776587.db2.gz	PSRAAWBOFOKREM-OAHLLOKOSA-N	-1	3	405.458	2.537	10	0		HFAEHM
CC[C@H](C)[N-]S(=O)(=O)c1cc2c(cc1Br)CCN2C(=O)C1CC1	ZINC000040450406	524005223	/nfs/dbraw/zinc/00/52/23/524005223.db2.gz	NXMOYBPERSUMSA-JTQLQIEISA-N	-1	3	401.326	2.825	10	0		HFAEHM
Cc1cccc([O-])c1NC(=O)c1cnn2c1C[C@@H](CNC(=O)c1cccnc1)CC2	ZINC000583623088	560776570	/nfs/dbraw/zinc/77/65/70/560776570.db2.gz	PSRAAWBOFOKREM-HNNXBMFYSA-N	-1	3	405.458	2.537	10	0		HFAEHM
CC(=O)Oc1cc([O-])c2c(c1)O[C@@H](c1c(OC(C)=O)cccc1OC(C)=O)CC2=O	ZINC000087492988	559062005	/nfs/dbraw/zinc/06/20/05/559062005.db2.gz	LHMXQFDGLIZAFN-LJQANCHMSA-N	-1	3	414.366	2.875	10	0		HFAEHM
O=c1cc(N2CCC2)cnn1[C@H]1CCCN(Cc2cc([O-])ccc2Br)C1	ZINC000328606910	569418756	/nfs/dbraw/zinc/41/87/56/569418756.db2.gz	TXSUHVHAULXOBH-HNNXBMFYSA-N	-1	3	419.323	2.759	10	0		HFAEHM
O=c1cc(N2CCC2)cnn1[C@@H]1CCCN(Cc2cc([O-])ccc2Br)C1	ZINC000328606911	569418760	/nfs/dbraw/zinc/41/87/60/569418760.db2.gz	TXSUHVHAULXOBH-OAHLLOKOSA-N	-1	3	419.323	2.759	10	0		HFAEHM
CC[C@@H](C)[N-]S(=O)(=O)c1cc2c(cc1Br)CCN2C(=O)C1CC1	ZINC000040450405	522230235	/nfs/dbraw/zinc/23/02/35/522230235.db2.gz	NXMOYBPERSUMSA-SNVBAGLBSA-N	-1	3	401.326	2.825	10	0		HFAEHM
CN(CC(=O)[O-])C[C@@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)CCO1	ZINC000725240651	559067086	/nfs/dbraw/zinc/06/70/86/559067086.db2.gz	UDIRFHMPLUXBIV-MRXNPFEDSA-N	-1	3	410.470	2.653	10	0		HFAEHM
COC1(c2nc(C3CCOCC3)no2)CCN(C(=O)c2cc(C)cc([O-])c2)CC1	ZINC000225838772	568782884	/nfs/dbraw/zinc/78/28/84/568782884.db2.gz	RHNOMIUZWCBMFF-UHFFFAOYSA-N	-1	3	401.463	2.756	10	0		HFAEHM
N[C@H](C(=O)[O-])[C@H](O)c1ccc(OC(=O)c2ccccc2)c(OC(=O)c2ccccc2)c1	ZINC000252484116	568752141	/nfs/dbraw/zinc/75/21/41/568752141.db2.gz	FOZXGAQMHIDPAD-VQTJNVASSA-N	-1	3	421.405	2.570	10	0		HFAEHM
O=C([O-])c1cn(-c2ccc(F)cc2F)c2c(F)c(N3CCNCC3)c(F)cc2c1=O	ZINC000027558228	132227568	/nfs/dbraw/zinc/22/75/68/132227568.db2.gz	SOOLNUOIXZEEPO-UHFFFAOYSA-N	-1	3	421.350	2.655	10	0		HFAEHM
COc1cc(OC)nc(NC(=O)[N-]C(=O)c2c(Cl)ccc(Cl)c2OC)n1	ZINC000016850305	558808607	/nfs/dbraw/zinc/80/86/07/558808607.db2.gz	WBMXNOQXBCKLRW-UHFFFAOYSA-N	-1	3	401.206	2.771	10	0		HFAEHM
CC(=O)Oc1cc([O-])c2c(c1)O[C@H](c1c(OC(C)=O)cccc1OC(C)=O)CC2=O	ZINC000087492987	559062018	/nfs/dbraw/zinc/06/20/18/559062018.db2.gz	LHMXQFDGLIZAFN-IBGZPJMESA-N	-1	3	414.366	2.875	10	0		HFAEHM
Cc1nccnc1-c1cc(=O)[n-]c(-c2cccc(CN(C)CCn3ccnc3)c2)n1	ZINC000023310364	527452319	/nfs/dbraw/zinc/45/23/19/527452319.db2.gz	FTOLOUCKXTZFTD-UHFFFAOYSA-N	-1	3	401.474	2.531	10	0		HFAEHM
Cc1nc2n(c(=O)c1CCN1CCC(C(=O)c3ccc([O-])cc3F)CC1)CCCC2	ZINC000077292692	569283645	/nfs/dbraw/zinc/28/36/45/569283645.db2.gz	JACMHIXAGJSBEF-UHFFFAOYSA-N	-1	3	413.493	2.870	10	0	in-vitro	HFAEHM
CCOc1ccc([C@@H](NC(=O)Cc2c(N)nc(C)[n-]c2=O)C(C)C)cc1OCC	ZINC000095436641	568609686	/nfs/dbraw/zinc/60/96/86/568609686.db2.gz	NEHXSAKLRZQTSN-IBGZPJMESA-N	-1	3	402.495	2.514	10	0		HFAEHM
CCS(=O)(=O)[N-]c1ccc(-c2noc([C@@H]3CC(=O)N(C4CCCC4)C3)n2)cc1	ZINC000033122783	571309081	/nfs/dbraw/zinc/30/90/81/571309081.db2.gz	NWOKBZOGYICDPY-CQSZACIVSA-N	-1	3	404.492	2.757	10	0		HFAEHM
CN1CCN(CC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])CC1	ZINC000231639373	571316254	/nfs/dbraw/zinc/31/62/54/571316254.db2.gz	XZWQYBZJYCGHHF-QFIPXVFZSA-N	-1	3	423.513	2.616	10	0		HFAEHM
CN(CC(=O)[O-])C[C@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)CCO1	ZINC000725240650	559067100	/nfs/dbraw/zinc/06/71/00/559067100.db2.gz	UDIRFHMPLUXBIV-INIZCTEOSA-N	-1	3	410.470	2.653	10	0		HFAEHM
N[C@@H](C(=O)[O-])[C@@H](O)c1ccc(OC(=O)c2ccccc2)c(OC(=O)c2ccccc2)c1	ZINC000252484115	568752064	/nfs/dbraw/zinc/75/20/64/568752064.db2.gz	FOZXGAQMHIDPAD-UXHICEINSA-N	-1	3	421.405	2.570	10	0		HFAEHM
Cc1oc(-c2ccno2)cc1S(=O)(=O)[N-]c1c(C)n(C)n(-c2ccccc2)c1=O	ZINC000032971370	526749559	/nfs/dbraw/zinc/74/95/59/526749559.db2.gz	JRSWGJWWRWHECF-UHFFFAOYSA-N	-1	3	414.443	2.842	10	0		HFAEHM
CCS(=O)(=O)[N-]c1ccc(-c2noc([C@H]3CC(=O)N(C4CCCC4)C3)n2)cc1	ZINC000033122781	571309098	/nfs/dbraw/zinc/30/90/98/571309098.db2.gz	NWOKBZOGYICDPY-AWEZNQCLSA-N	-1	3	404.492	2.757	10	0		HFAEHM
CCOc1ccc([C@H](NC(=O)Cc2c(N)nc(C)[n-]c2=O)C(C)C)cc1OCC	ZINC000095436640	568609674	/nfs/dbraw/zinc/60/96/74/568609674.db2.gz	NEHXSAKLRZQTSN-LJQANCHMSA-N	-1	3	402.495	2.514	10	0		HFAEHM
CN1CCN(CC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])CC1	ZINC000231639370	571316185	/nfs/dbraw/zinc/31/61/85/571316185.db2.gz	XZWQYBZJYCGHHF-JOCHJYFZSA-N	-1	3	423.513	2.616	10	0		HFAEHM
COCCN(Cc1nc(C)c(Cc2ccc(Cl)cc2)c(=O)[n-]1)C(=O)NC(C)C	ZINC000096317983	559109809	/nfs/dbraw/zinc/10/98/09/559109809.db2.gz	NRYGDDSFRMIMAS-UHFFFAOYSA-N	-1	3	406.914	2.889	10	0		HFAEHM
COCc1cc([N-]S(=O)(=O)c2cc(OC)c(OC)cc2C)cc2c1OCOC2	ZINC000040150880	571199114	/nfs/dbraw/zinc/19/91/14/571199114.db2.gz	BNQCSAWIOGJNQT-UHFFFAOYSA-N	-1	3	409.460	2.826	10	0		HFAEHM