smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC1(C)[C@](C#N)(C(=O)[O-])C[C@]1(C#N)C(=O)[O-]	ZINC000000391051	346415895	/nfs/dbraw/zinc/41/58/95/346415895.db2.gz	HHCCZPJGOPFTQY-AOOOYVTPSA-N	-2	0	222.200	0.605	50	30		BCEARL
COc1ccc(-c2nc(=O)[n-]c([O-])c2C#N)cc1	ZINC000003177002	175028742	/nfs/dbraw/zinc/02/87/42/175028742.db2.gz	FOMDCNKDJGVZNF-UHFFFAOYSA-N	-2	0	243.222	0.610	50	30		BCEARL
Cc1cc(=O)[n-]c(SCC(=O)[O-])c1C#N	ZINC000003102842	177711243	/nfs/dbraw/zinc/71/12/43/177711243.db2.gz	DEWBOXOLIKKUKF-UHFFFAOYSA-N	-2	0	224.241	0.732	50	30		BCEARL
Cc1nc2c(C#N)c[n-]n2c(=O)c1CC(=O)[O-]	ZINC000032628120	180062265	/nfs/dbraw/zinc/06/22/65/180062265.db2.gz	SZKPNMKXCWXUCA-UHFFFAOYSA-N	-2	0	232.199	0.242	50	30		BCEARL
O=C([O-])c1ccc2c(c1)C(=N[O-])C(=O)N2	ZINC000242648906	526384903	/nfs/dbraw/zinc/38/49/03/526384903.db2.gz	RKDQHUAJANZKFK-UHFFFAOYSA-N	-2	0	206.157	0.515	50	30		BCEARL
CC(N=Nc1nc(C(=O)[O-])cs1)C(=O)[O-]	ZINC000004468641	187708995	/nfs/dbraw/zinc/70/89/95/187708995.db2.gz	HRLVEHFRYMYMSS-OQFOIZHKSA-N	-2	0	229.217	0.714	50	30		BCEARL
CS(=O)(=O)[N-]C(=O)c1cccc(C(=O)[O-])c1	ZINC000095348226	384372669	/nfs/dbraw/zinc/37/26/69/384372669.db2.gz	IQYQWQZLCQYPJS-UHFFFAOYSA-N	-2	0	243.240	0.649	50	30		BCEARL
COc1cccc(/C=N/[O-])c1OCC(=O)[O-]	ZINC000002508356	175241555	/nfs/dbraw/zinc/24/15/55/175241555.db2.gz	NWLQKXKNAGLUPX-VZUCSPMQSA-N	-2	0	225.200	0.967	50	30		BCEARL
COC(=O)c1cccc2c1[N-]/C(=N\[O-])C2=O	ZINC000013403786	384358892	/nfs/dbraw/zinc/35/88/92/384358892.db2.gz	ZGZNNDXMUSTJNH-UHFFFAOYSA-N	-2	0	220.184	0.869	50	30		BCEARL
O=C([O-])c1ccccc1NC(=O)/C=N/[O-]	ZINC000019287430	384515779	/nfs/dbraw/zinc/51/57/79/384515779.db2.gz	HKECZOKZNVYPQT-BJMVGYQFSA-N	-2	0	208.173	0.783	50	30		BCEARL
CO[P@@](=O)([O-])CN(CCC#N)CC(=O)[O-]	ZINC000071775462	384001440	/nfs/dbraw/zinc/00/14/40/384001440.db2.gz	BZJNASORTKFLFN-UHFFFAOYSA-N	-2	0	236.164	0.076	50	30		BCEARL
CCOC(=O)c1cc(C#N)c([S-])[n-]c1=O	ZINC000003327259	170290762	/nfs/dbraw/zinc/29/07/62/170290762.db2.gz	NXFNPNKDMUFVAI-UHFFFAOYSA-N	-2	0	224.241	0.712	50	30		BCEARL
N#Cc1c([O-])[n-]c(=O)nc1-c1ccc(F)cc1	ZINC000095562722	181071639	/nfs/dbraw/zinc/07/16/39/181071639.db2.gz	PYZXRFSLIDXXCS-UHFFFAOYSA-N	-2	0	231.186	0.741	50	30		BCEARL
O=C([O-])c1ccc(NC(=O)C=N[O-])cc1	ZINC000254608660	526375059	/nfs/dbraw/zinc/37/50/59/526375059.db2.gz	SDTJRMCHWCUSBN-UHFFFAOYSA-N	-2	0	208.173	0.783	50	30		BCEARL
O=c1cn[n-]c(N/N=C/c2ccccc2O)n1	ZINC000003945045	183006304	/nfs/dbraw/zinc/00/63/04/183006304.db2.gz	JLNGJBLIIKJAGO-VZUCSPMQSA-N	-2	0	231.215	0.317	50	30		BCEARL
O=C([O-])C#Cc1cccc(C#CC(=O)[O-])c1	ZINC000003844946	384872725	/nfs/dbraw/zinc/87/27/25/384872725.db2.gz	XVVZNUZEEZZOIF-UHFFFAOYSA-N	-2	0	214.176	0.559	50	30		BCEARL
O=[N+]([O-])c1ccc([O-])c(CN=Nc2nnn[n-]2)c1	ZINC000003898312	342739411	/nfs/dbraw/zinc/73/94/11/342739411.db2.gz	QWHAGNDMBYFSSR-RUDMXATFSA-N	-2	0	249.190	0.260	50	30		BCEARL
CCC([O-])=C1C(=O)CC(C(=O)[O-])CC1=O	ZINC000002382742	383961172	/nfs/dbraw/zinc/96/11/72/383961172.db2.gz	HLVQZEMFVYGIGH-UHFFFAOYSA-N	-2	0	212.201	0.841	50	30		BCEARL
CCOC(=O)c1cc(C#N)c(=O)[n-]c1[O-]	ZINC000075615365	170290473	/nfs/dbraw/zinc/29/04/73/170290473.db2.gz	WROOHCUBANRTRZ-UHFFFAOYSA-N	-2	0	208.173	0.541	50	30		BCEARL
CCOC(=O)c1cc(=O)[n-]c([O-])c1C#N	ZINC000016687763	170292895	/nfs/dbraw/zinc/29/28/95/170292895.db2.gz	IOXWLMKTCKBARB-UHFFFAOYSA-N	-2	0	208.173	0.541	50	30		BCEARL
O=C([O-])c1ccc(NC(=O)/C=N/[O-])cc1	ZINC000003213391	384001794	/nfs/dbraw/zinc/00/17/94/384001794.db2.gz	SDTJRMCHWCUSBN-BJMVGYQFSA-N	-2	0	208.173	0.783	50	30		BCEARL
C=C(C)C(=O)OCCOP(=O)([O-])[O-]	ZINC000002582051	345790389	/nfs/dbraw/zinc/79/03/89/345790389.db2.gz	SEILKFZTLVMHRR-UHFFFAOYSA-N	-2	0	210.122	0.215	50	30		BCEARL
O=C([O-])c1ccccc1NC(=O)/C=N\[O-]	ZINC000004991767	384094512	/nfs/dbraw/zinc/09/45/12/384094512.db2.gz	HKECZOKZNVYPQT-YHYXMXQVSA-N	-2	0	208.173	0.783	50	30		BCEARL
O=C(/C=N/[O-])Nc1ccc(S(=O)(=O)[O-])cc1	ZINC000019639574	633789512	/nfs/dbraw/zinc/78/95/12/633789512.db2.gz	CKXNJQUUMLPBSX-WEVVVXLNSA-N	-2	0	244.228	0.332	50	30		BCEARL