smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cccc2c(=O)n3nc(C(=O)Nc4nn[nH]n4)cc3[nH]c12	ZINC000027851833	202159926	/nfs/dbraw/zinc/15/99/26/202159926.db2.gz	QFQADWAELYGGTB-UHFFFAOYSA-N	0	2	326.276	0.362	1	0		ECAFLN
CN(C)n1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](C)CC3)cc21	ZINC000039632134	132398449	/nfs/dbraw/zinc/39/84/49/132398449.db2.gz	GBCBGWJOYJTJOQ-UHFFFAOYSA-N	0	2	348.378	0.788	1	0		ECAFLN
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SCc3[nH+]ccn3C)[C@H](C)[C@@H]12	ZINC000027655749	202159035	/nfs/dbraw/zinc/15/90/35/202159035.db2.gz	BSQABNRQYMHMFB-OYBPUVFXSA-N	0	2	337.401	0.807	1	0		ECAFLN
CN(C[C@@H]1Cc2c(N)nc(N)[nH+]c2NC1=O)c1ccc(C(=O)[O-])cc1	ZINC000027101824	202151231	/nfs/dbraw/zinc/15/12/31/202151231.db2.gz	PXYXJFDCKWIVKV-VIFPVBQESA-N	0	2	342.359	0.586	1	0		ECAFLN
CC(C)(C)c1[nH]cnc1C=c1[nH]c(=O)c(=Cc2ccco2)[nH]c1=O	ZINC000034987648	202282787	/nfs/dbraw/zinc/28/27/87/202282787.db2.gz	PPSPADHFUNQYCP-AJDRMPRJSA-N	0	2	326.356	0.334	1	0		ECAFLN
CC(C)(C)c1[nH]cnc1C=c1[nH]c(=O)c(=Cc2ccccn2)[nH]c1=O	ZINC000034987647	213003991	/nfs/dbraw/zinc/00/39/91/213003991.db2.gz	DNNKGWRWUFRBAI-QKPPEBSVSA-N	0	2	337.383	0.136	1	0		ECAFLN
NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(F)cc2)s1	ZINC000005579284	210494834	/nfs/dbraw/zinc/49/48/34/210494834.db2.gz	OFBTYCUOHYFQFF-UHFFFAOYSA-N	0	2	338.367	0.125	1	0		ECAFLN
CC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(CO)s2)cc1	ZINC000066074759	215006909	/nfs/dbraw/zinc/00/69/09/215006909.db2.gz	XIWMTHWVCPJYPG-UHFFFAOYSA-N	0	2	328.375	0.790	1	0		ECAFLN
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SCc3[nH+]ccn3C)[C@H](C)[C@H]12	ZINC000027655753	212571430	/nfs/dbraw/zinc/57/14/30/212571430.db2.gz	BSQABNRQYMHMFB-YJFSRANCSA-N	0	2	337.401	0.807	1	0		ECAFLN
O=c1cnn(-c2ccc(S(=O)(=O)c3ccccc3)cc2)c(=O)[nH]1	ZINC000028763464	212635590	/nfs/dbraw/zinc/63/55/90/212635590.db2.gz	USLUUXPBRJBQPX-UHFFFAOYSA-N	0	2	329.337	0.754	1	0		ECAFLN
[NH3+]c1cc2c(c(=O)[nH]1)N1CN(c3ccc(C(=O)[O-])cc3)C[C@H]1CN2	ZINC000013542779	560219363	/nfs/dbraw/zinc/21/93/63/560219363.db2.gz	NDXBMSVOGTXESQ-LLVKDONJSA-N	0	2	327.344	0.734	1	0	in-vitro	ECAFLN
CC(C)(C)c1[nH]cnc1C=c1[nH]c(=O)c(=Cc2ccoc2)[nH]c1=O	ZINC000102974575	219244832	/nfs/dbraw/zinc/24/48/32/219244832.db2.gz	UWPSNVSAKUBXSY-QXFGSWAMSA-N	0	2	326.356	0.334	1	0		ECAFLN
Cc1ccc(C=c2[nH]c(=O)c(=Cc3nc[nH]c3C(C)(C)C)[nH]c2=O)o1	ZINC000102971626	219245091	/nfs/dbraw/zinc/24/50/91/219245091.db2.gz	ZGHZNHLZIXITAE-PVRNWPCDSA-N	0	2	340.383	0.643	1	0		ECAFLN
Cc1ncc(C[n+]2cccc(CCO[P@@](=O)([O-])O)c2C)c(N)n1	ZINC000013521890	560218411	/nfs/dbraw/zinc/21/84/11/560218411.db2.gz	NEWJDFMMVWTGEX-UHFFFAOYSA-O	0	2	339.312	0.663	1	0	in-vitro,metabolite	ECAFLN
Cc1ncc(C[n+]2cccc(CCO[P@](=O)([O-])O)c2C)c(N)n1	ZINC000013521890	560218413	/nfs/dbraw/zinc/21/84/13/560218413.db2.gz	NEWJDFMMVWTGEX-UHFFFAOYSA-O	0	2	339.312	0.663	1	0	in-vitro,metabolite	ECAFLN
CNC(=O)C(c1csnn1)S(=O)(=O)c1ccc(OC)cc1	ZINC000040753059	213382377	/nfs/dbraw/zinc/38/23/77/213382377.db2.gz	ALYPKCVWBACFGV-NSHDSACASA-N	0	2	327.387	0.808	1	0		ECAFLN
C[C@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SCc3[nH+]ccn3C)[C@H](C)[C@@H]12	ZINC000027655751	202158478	/nfs/dbraw/zinc/15/84/78/202158478.db2.gz	BSQABNRQYMHMFB-MKHNBGRSSA-N	0	2	337.401	0.807	1	0		ECAFLN
O=C1OC(=CCn2cc(-c3ccccc3)c(=O)[nH]c2=O)C(O)=C1O	ZINC000028643060	202173750	/nfs/dbraw/zinc/17/37/50/202173750.db2.gz	KAMFEGJSAOOGKM-WDZFZDKYSA-N	0	2	328.280	0.972	1	0		ECAFLN
Nc1cccc2c1[nH+]cn2[C@H]1O[C@H]2CO[P@](=O)([O-])O[C@H]2[C@@H]1O	ZINC000027519806	202155764	/nfs/dbraw/zinc/15/57/64/202155764.db2.gz	RYJPQKQUHBUWHO-IXLVHKGHSA-N	0	2	327.233	0.393	1	0		ECAFLN
O=c1cnn(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)c(=O)[nH]1	ZINC000026021388	202138070	/nfs/dbraw/zinc/13/80/70/202138070.db2.gz	FQSVSOJGRJEOOO-UHFFFAOYSA-N	0	2	336.373	0.095	1	0		ECAFLN
CC1(C)NC(=O)n2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O	ZINC000035017556	202285461	/nfs/dbraw/zinc/28/54/61/202285461.db2.gz	UWBJMUHRCSGGGI-UHFFFAOYSA-N	0	2	346.318	0.824	1	0		ECAFLN
O=C1NC(=O)C(c2ccccc2)(N2CCC(CCO)CC2)C(=O)N1	ZINC000003580974	210058396	/nfs/dbraw/zinc/05/83/96/210058396.db2.gz	IPBPOBHSNJFRFT-UHFFFAOYSA-N	0	2	331.372	0.342	1	0	in-vivo	ECAFLN
Nc1cccc2c1[nH+]cn2[C@@H]1O[C@H]2CO[P@](=O)([O-])O[C@H]2[C@H]1O	ZINC000040718792	213373203	/nfs/dbraw/zinc/37/32/03/213373203.db2.gz	RYJPQKQUHBUWHO-JTLRNRKASA-N	0	2	327.233	0.393	1	0		ECAFLN
CNC(=O)C(c1csnn1)S(=O)(=O)c1ccc(OC)cc1	ZINC000040753056	213381587	/nfs/dbraw/zinc/38/15/87/213381587.db2.gz	ALYPKCVWBACFGV-LLVKDONJSA-N	0	2	327.387	0.808	1	0		ECAFLN