smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1nc2ccc3ccc(CNc4ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c(F)c4)cc3c2c(=O)[nH]1	ZINC000002014079	561680526	/nfs/dbraw/zinc/68/05/26/561680526.db2.gz	XUNUXELEUXFVLW-NRFANRHFSA-N	-2	0	506.490	3.184	1	5		KGBFRL
Cc1ccc(S(=O)(=O)[N-]n2c(C)cc3ccc(S(=O)(=O)[N-]c4ccccc4[N+](=O)[O-])cc3c2=O)cc1	ZINC000005579136	561696729	/nfs/dbraw/zinc/69/67/29/561696729.db2.gz	VBOFASVFTIXMLJ-UHFFFAOYSA-N	-2	0	528.568	3.260	1	5		KGBFRL
Cc1nc2ccc3ccc(CN(C)c4ccc5c(c4)CN([C@@H](CCC(=O)[O-])C(=O)[O-])C5=O)cc3c2c(=O)[nH]1	ZINC000013551760	561718238	/nfs/dbraw/zinc/71/82/38/561718238.db2.gz	JBJJLVIRPKDBDP-QHCPKHFHSA-N	-2	0	514.538	3.295	1	5		KGBFRL
Cc1nc2ccc3ccc(CN(C)c4ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc4)cc3c2c(=O)[nH]1	ZINC000013735342	561725613	/nfs/dbraw/zinc/72/56/13/561725613.db2.gz	ILNBQTXZIYGADS-QFIPXVFZSA-N	-2	0	502.527	3.069	1	5		KGBFRL
NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc([N+](=O)[O-])ccc4[O-])c3O)nc2c1	ZINC000014956768	561747868	/nfs/dbraw/zinc/74/78/68/561747868.db2.gz	QULCDCSDZRDMGW-CYBMUJFWSA-N	-2	0	505.443	3.143	1	5		KGBFRL
NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc([N+](=O)[O-])ccc4[O-])c3O)nc2c1	ZINC000014956772	561747849	/nfs/dbraw/zinc/74/78/49/561747849.db2.gz	QULCDCSDZRDMGW-ZDUSSCGKSA-N	-2	0	505.443	3.143	1	5		KGBFRL
CC(=O)Oc1cc([O-])c2c(=O)cc(OC(C)=O)c3c4c(OC(C)=O)cc([O-])c5c(=O)cc(OC(C)=O)c(c1c23)c54	ZINC000026647652	561807757	/nfs/dbraw/zinc/80/77/57/561807757.db2.gz	NNDBHWXHURJNHX-UHFFFAOYSA-N	-2	0	546.440	3.008	1	5		KGBFRL
CCc1cc(C[C@@H](NC(C)=O)C(=O)NCCCCOc2cccc([O-])c2[N+](=O)[O-])ccc1N(C(=O)C(=O)[O-])c1ccccc1C(=O)[O-]	ZINC000027096309	561837972	/nfs/dbraw/zinc/83/79/72/561837972.db2.gz	CZHXFEWAZCRHGB-HSZRJFAPSA-N	-3	0	650.641	3.333	1	5		KGBFRL
CCc1cc(C[C@H](NC(C)=O)C(=O)NCCCCOc2cccc([O-])c2[N+](=O)[O-])ccc1N(C(=O)C(=O)[O-])c1ccccc1C(=O)[O-]	ZINC000027096319	561837942	/nfs/dbraw/zinc/83/79/42/561837942.db2.gz	CZHXFEWAZCRHGB-QHCPKHFHSA-N	-3	0	650.641	3.333	1	5		KGBFRL
Nc1nc2ccc(CN(Cc3ccc(F)c([N+](=O)[O-])c3)c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cc2c(=O)[nH]1	ZINC000029244517	562010632	/nfs/dbraw/zinc/01/06/32/562010632.db2.gz	TVBDWUYEYZPCMH-QFIPXVFZSA-N	-2	0	592.540	3.220	1	5		KGBFRL
Nc1nc2ccc(CN(Cc3ccc(F)c([N+](=O)[O-])c3)c3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)cc2c(=O)[nH]1	ZINC000029244525	562010616	/nfs/dbraw/zinc/01/06/16/562010616.db2.gz	TVBDWUYEYZPCMH-JOCHJYFZSA-N	-2	0	592.540	3.220	1	5		KGBFRL
Nc1nc2ccc(CN(Cc3ccc([N+](=O)[O-])c(F)c3)c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cc2c(=O)[nH]1	ZINC000029244533	562010608	/nfs/dbraw/zinc/01/06/08/562010608.db2.gz	FSLDCWZHBOQNQT-QFIPXVFZSA-N	-2	0	592.540	3.220	1	5		KGBFRL
Nc1nc2ccc(CN(Cc3ccc([N+](=O)[O-])c(F)c3)c3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)cc2c(=O)[nH]1	ZINC000029244540	562010611	/nfs/dbraw/zinc/01/06/11/562010611.db2.gz	FSLDCWZHBOQNQT-JOCHJYFZSA-N	-2	0	592.540	3.220	1	5		KGBFRL
O=C([O-])CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(NC(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)cc1	ZINC000029552875	562031405	/nfs/dbraw/zinc/03/14/05/562031405.db2.gz	CTEBTZSRXSZTCW-UHFFFAOYSA-N	-2	0	583.000	3.034	1	5		KGBFRL
O=C([O-])CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(NC(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)c1	ZINC000029552903	562031394	/nfs/dbraw/zinc/03/13/94/562031394.db2.gz	RGDPJPMKLABBRX-UHFFFAOYSA-N	-2	0	583.000	3.034	1	5		KGBFRL
COc1cc([N+](=O)[O-])c(OC)c2c(Nc3ccc(S(=O)(=O)[O-])c4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c34)cc(C)nc12	ZINC000082174932	562741593	/nfs/dbraw/zinc/74/15/93/562741593.db2.gz	LFUCQORKIXFSKP-UHFFFAOYSA-N	-3	0	629.603	3.106	1	5		KGBFRL
O=C(Cc1cc(=O)oc2cc(O)ccc12)N[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)NCCCNC(=O)c1c2ccccc2[nH]c2cc(O)cc(=O)c1-2	ZINC000095608378	562783523	/nfs/dbraw/zinc/78/35/23/562783523.db2.gz	HGIZLXNDEHKABI-GDLZYMKVSA-N	-2	0	756.661	3.289	1	5		KGBFRL
O=C(Cc1cc(=O)oc2cc(O)ccc12)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)NCCCNC(=O)c1c2ccccc2[nH]c2cc(O)cc(=O)c1-2	ZINC000095608379	562783508	/nfs/dbraw/zinc/78/35/08/562783508.db2.gz	HGIZLXNDEHKABI-LJAQVGFWSA-N	-2	0	756.661	3.289	1	5		KGBFRL
O=C([O-])c1cn2c(n1)CN(c1cc3c(cc1[N+](=O)[O-])c(=O)c(C(=O)[O-])c1sc4ccccc4n13)CC2	ZINC000101463658	562810865	/nfs/dbraw/zinc/81/08/65/562810865.db2.gz	VAKIJMRETUIYPC-UHFFFAOYSA-N	-2	0	505.468	3.189	1	5		KGBFRL
Cc1cn([C@H]2C[C@H](n3nncc3-c3cc4ccccc4c4ccccc34)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]c1=O	ZINC000150525126	562843739	/nfs/dbraw/zinc/84/37/39/562843739.db2.gz	LGLPFFLSTPLONG-QPTUXGOLSA-N	-4	0	709.438	3.282	1	5		KGBFRL
CCCc1c([O-])c(C(C)=O)cc([N+](=O)[O-])c1OC[C@@H](O)COc1ccc2c([O-])c([N+](=O)[O-])c(=O)oc2c1C	ZINC000169338660	562860305	/nfs/dbraw/zinc/86/03/05/562860305.db2.gz	BQLGMVWFHROGDR-ZDUSSCGKSA-N	-2	0	532.458	3.303	1	5		KGBFRL
CCCc1c([O-])c(C(C)=O)cc([N+](=O)[O-])c1OC[C@H](O)COc1ccc2c([O-])c([N+](=O)[O-])c(=O)oc2c1C	ZINC000169338662	562860303	/nfs/dbraw/zinc/86/03/03/562860303.db2.gz	BQLGMVWFHROGDR-CYBMUJFWSA-N	-2	0	532.458	3.303	1	5		KGBFRL