smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C/C(=N\c1ccc(C(=O)[O-])cc1)c1c([O-])n(C)c(=O)n(C)c1=O	ZINC000101161146	277732227	/nfs/dbraw/zinc/73/22/27/277732227.db2.gz	KKBQUUBVVWFSSB-LZYBPNLTSA-N	-2	0	317.301	0.629	50	30		DCEARL
Cc1nnc(NN=Cc2ccc(OCC(=O)[O-])cc2)[n-]c1=O	ZINC000253531401	396029273	/nfs/dbraw/zinc/02/92/73/396029273.db2.gz	JLONFCCCIRJTCY-UHFFFAOYSA-N	-2	0	303.278	0.795	50	30		DCEARL
Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1nc(C(=O)[O-])n[nH]1	ZINC000012470026	181766213	/nfs/dbraw/zinc/76/62/13/181766213.db2.gz	ZLBFYNLBULEBEE-DHDCSXOGSA-N	-2	0	313.277	0.694	50	30		DCEARL
COc1cc(-c2nc(=O)[n-]c([O-])c2C#N)cc(OC)c1OC	ZINC000059386147	184138029	/nfs/dbraw/zinc/13/80/29/184138029.db2.gz	SGVVLDJFRAQPHZ-UHFFFAOYSA-N	-2	0	303.274	0.628	50	30		DCEARL
CCOC(=O)c1[nH]cnc1[N-]N=C(C#N)C(=O)N1CCCCC1	ZINC000004635227	181130635	/nfs/dbraw/zinc/13/06/35/181130635.db2.gz	BPHXNCFIICRHNC-ZDLGFXPLSA-N	-2	0	318.337	0.890	50	30		DCEARL
COc1ccc(C=NNc2nc3nc(=O)[n-]c(=O)c-3n[n-]2)cc1	ZINC000003893627	181053450	/nfs/dbraw/zinc/05/34/50/181053450.db2.gz	AQJHVBLOUBAJOS-MKMNVTDBSA-N	-2	0	313.277	0.268	50	30	biogenic	DCEARL
O=C([O-])CC[C@@H](NC=C1C(=O)Oc2ccccc2C1=O)C(=O)[O-]	ZINC000102901645	415603564	/nfs/dbraw/zinc/60/35/64/415603564.db2.gz	LUIPJUSMEGONJD-UJICNMFASA-N	-2	0	319.269	0.580	50	30		DCEARL
C/C(=N\c1cccc(C(=O)[O-])c1)c1c([O-])n(C)c(=O)n(C)c1=O	ZINC000101161183	415593859	/nfs/dbraw/zinc/59/38/59/415593859.db2.gz	NEFCTHOKABWCRH-LZYBPNLTSA-N	-2	0	317.301	0.629	50	30		DCEARL
COc1cc(/C=N\Nc2nc(=O)c(C)n[n-]2)cc([N+](=O)[O-])c1[O-]	ZINC000096431530	395753213	/nfs/dbraw/zinc/75/32/13/395753213.db2.gz	WKWUQJCKFDKQLS-ACAGNQJTSA-N	-2	0	320.265	0.542	50	30		DCEARL
COc1ccc(C=NNc2nc3nc(=O)[n-]c(=O)c-3n[n-]2)cc1	ZINC000031939384	523461191	/nfs/dbraw/zinc/46/11/91/523461191.db2.gz	AQJHVBLOUBAJOS-NSIKDUERSA-N	-2	0	313.277	0.268	50	30		DCEARL
COc1cc([N+](=O)[O-])cc(C=NNc2nnc(C)c(=O)[n-]2)c1[O-]	ZINC000011990338	395686987	/nfs/dbraw/zinc/68/69/87/395686987.db2.gz	ISGAYDSBDJQSEK-WLRTZDKTSA-N	-2	0	320.265	0.542	50	30		DCEARL
O=c1nc2nc(NN=Cc3ccccc3F)[n-]nc-2c(=O)[n-]1	ZINC000004808806	181154703	/nfs/dbraw/zinc/15/47/03/181154703.db2.gz	MLZCDXJBOWOIFN-LHHJGKSTSA-N	-2	0	301.241	0.399	50	30		DCEARL
COc1cc(/C=N/Nc2nc(=O)c(C)n[n-]2)cc([N+](=O)[O-])c1[O-]	ZINC000035960469	521994268	/nfs/dbraw/zinc/99/42/68/521994268.db2.gz	WKWUQJCKFDKQLS-WLRTZDKTSA-N	-2	0	320.265	0.542	50	30		DCEARL
O=C([O-])c1cc(NN=C2C(=O)[N-]C(=S)NC2=O)ccc1O	ZINC000002406839	395681553	/nfs/dbraw/zinc/68/15/53/395681553.db2.gz	OKIYLTLVQJHHCB-UHFFFAOYSA-N	-2	0	308.275	0.230	50	30		DCEARL
Cc1c(C#N)c([O-])[n-]c(=O)c1Cc1c(C)c(C#N)c([O-])[n-]c1=O	ZINC000006694184	181371062	/nfs/dbraw/zinc/37/10/62/181371062.db2.gz	QLDYKAAPXWQPES-UHFFFAOYSA-N	-4	0	312.285	0.425	50	30		DCEARL
Cc1nnc(NN=Cc2ccc(OCC(=O)[O-])cc2)[n-]c1=O	ZINC000015015631	395689708	/nfs/dbraw/zinc/68/97/08/395689708.db2.gz	JLONFCCCIRJTCY-MKMNVTDBSA-N	-2	0	303.278	0.795	50	30		DCEARL
Cc1c(C#N)c(=O)[n-]cc1C(=O)N1C[C@@H](C(=O)[O-])[C@H](C2CC2)C1	ZINC000091644476	415539534	/nfs/dbraw/zinc/53/95/34/415539534.db2.gz	LVHAYOXYFSLVLU-QWHCGFSZSA-N	-2	0	315.329	0.738	50	30		DCEARL
O=C([O-])CC[C@H](NC=C1C(=O)Oc2ccccc2C1=O)C(=O)[O-]	ZINC000102901643	415601601	/nfs/dbraw/zinc/60/16/01/415601601.db2.gz	LUIPJUSMEGONJD-RNKPRXRFSA-N	-2	0	319.269	0.580	50	30		DCEARL
CCOC(=O)C(=N[O-])C(C)=NN=C(C)C(=N[O-])C(=O)OCC	ZINC000252679235	396023951	/nfs/dbraw/zinc/02/39/51/396023951.db2.gz	JVCFWMWHPIUUKF-UHFFFAOYSA-N	-2	0	314.298	0.610	50	30		DCEARL
Cc1nnc(=O)[nH]c1NN=Cc1cc([N+](=O)[O-])c([O-])cc1[O-]	ZINC000038827325	183010605	/nfs/dbraw/zinc/01/06/05/183010605.db2.gz	KZECQRQJVLWGFB-UUILKARUSA-N	-2	0	306.238	0.239	50	30		DCEARL
N#Cc1cc(NC(=O)C(=O)[O-])c(Cl)c(NC(=O)C(=O)[O-])c1	ZINC000002000707	395681221	/nfs/dbraw/zinc/68/12/21/395681221.db2.gz	RVGLGHVJXCETIO-UHFFFAOYSA-N	-2	0	311.637	0.258	50	30	fda	DCEARL
CC(C)c1nc(=NCCn2cc(C#N)c(=O)[n-]c2=O)s[n-]1	ZINC000585132828	396640696	/nfs/dbraw/zinc/64/06/96/396640696.db2.gz	YRUBMUALJCGYDI-UHFFFAOYSA-N	-2	0	306.351	0.329	50	30		DCEARL